VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Sun Apr 02 2006 - 18:13:06 CDT

• Next message: John Stone: "Re: problem with vmd"
• Previous message: John Stone: "Re: about viewing charge density"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,
  I'm going to have to look into this more closely, but the short
answer is that VMD doesn't work with cyclic structures presently.
(this came up a few months ago but we haven't had time to do anything
 about it yet)

In the specific case of the 2B38 structure you mentoin, the structure
analyzer in VMD dislikes it so much it isn't even accepting it as a
valid protein, which eliminates it from consideration for the
various Cartoon/Tube/Ribbon representations. I hope that with a few
small changes I can add support for these structures, but I don't
think I can do it before this version goes out because there's a
risk I'll create new bugs that'll cause other problems and I won't
have time to test as thoroughly as would be needed to add this before
VMD 1.8.4 is released. That being said, if I can come up with a
hack/fix for this, I would be happy to make you a special binary or
provide the diff so you can build your own so that you can get work
done until a fix makes its way into the main source code.

I hope to have chance to bang in this for you soon, but it may be
another week or so before I can do it.

  John Stone
  vmd_at_ks.uiuc.edu

On Sat, Apr 01, 2006 at 01:12:20PM -0600, Amarda Shehu wrote:
>
> Hi, I sent a previous e-mail wondering what special instructions to feed
> psfgen in order to correctly reproduce the topology of circular proteins.
> Gettin no response from the community, I resorted to a manual local
> changes to the psf file in order to reproduce the circular topology of
> cyclotides.
>
> However, I continue to have rendering problems with vmd. It seems that the
> ribbon/cartoon (new or not) representations for cyclotide proteins do not
> work. The protein disappears. I have attached the .psf and .pdb file which
> I am trying to render (I first load the .psf file and then the
> coordinates).
>
> By the way, I have verified that the same thing happens when you try to
> render, with vmd, any cyclotides (examples of circular proteins where the
> terminal residues are involved in a peptide bond). You can try this, say
> with, pdb ID 2B38. I created a psf file (attached) thinking that this
> would direct vmd to render properly. However, the nice representations
> still do not work.
>
> Could you please tell me if this is a bug with the current vmd
> implementation (I have vmd 1.8.4) and if there are any hacks to fix this.
> I can render the protein with either line/bonds/licorice representation,
> but not with the trace/ribbon/cartoon ones.
>
> Thank you,
> Amarda.
> ***********************************
> Amarda Shehu,
> Graduate Student, Computer Science,
> Rice University.
> ***********************************
>
> ---------- Forwarded message ----------
> Date: Thu, 30 Mar 2006 16:50:02 -0600 (CST)
> From: Amarda Shehu <shehua_at_cs.rice.edu>
> To: vmd-l_at_ks.uiuc.edu
> Subject: vmd-l: special instructions in psfgen for circular proteins?
>
>
> Hi,
>
> I am trying to build a structure file with pfsgen for a circular protein.
> I found out that the usual application of psfgen on a pdb file for a
> circular protein does not recognize the fact that the first and last
> residues in the protein are actually bonded. Terminal oxygens are added
> instead automatically to the last residue. Does anyone know how to force
> psfgen to put a peptide bond between the first and last residues?
>
> Thank you,
> Amarda.
>
> ***********************************
> Amarda Shehu,
> Graduate Student, Computer Science,
> Rice University.
> ***********************************

> PSF
>
> 1 !NTITLE
> REMARKS original generated structure x-plor psf file
>
> 445 !NATOM
> 1 2B38 1 CYS N NH3 -0.300000 14.0070 0
> 2 2B38 1 CYS HT1 HC 0.330000 1.0080 0
> 3 2B38 1 CYS HT2 HC 0.330000 1.0080 0
> 4 2B38 1 CYS HT3 HC 0.330000 1.0080 0
> 5 2B38 1 CYS CA CT1 0.210000 12.0110 0
> 6 2B38 1 CYS HA HB 0.100000 1.0080 0
> 7 2B38 1 CYS CB CT2 -0.110000 12.0110 0
> 8 2B38 1 CYS HB1 HA 0.090000 1.0080 0
> 9 2B38 1 CYS HB2 HA 0.090000 1.0080 0
> 10 2B38 1 CYS SG S -0.230000 32.0600 0
> 11 2B38 1 CYS HG1 HS 0.160000 1.0080 0
> 12 2B38 1 CYS C C 0.510000 12.0110 0
> 13 2B38 1 CYS O O -0.510000 15.9990 0
> 14 2B38 2 GLY N NH1 -0.470000 14.0070 0
> 15 2B38 2 GLY HN H 0.310000 1.0080 0
> 16 2B38 2 GLY CA CT2 -0.020000 12.0110 0
> 17 2B38 2 GLY HA1 HB 0.090000 1.0080 0
> 18 2B38 2 GLY HA2 HB 0.090000 1.0080 0
> 19 2B38 2 GLY C C 0.510000 12.0110 0
> 20 2B38 2 GLY O O -0.510000 15.9990 0
> 21 2B38 3 GLU N NH1 -0.470000 14.0070 0
> 22 2B38 3 GLU HN H 0.310000 1.0080 0
> 23 2B38 3 GLU CA CT1 0.070000 12.0110 0
> 24 2B38 3 GLU HA HB 0.090000 1.0080 0
> 25 2B38 3 GLU CB CT2 -0.180000 12.0110 0
> 26 2B38 3 GLU HB1 HA 0.090000 1.0080 0
> 27 2B38 3 GLU HB2 HA 0.090000 1.0080 0
> 28 2B38 3 GLU CG CT2 -0.280000 12.0110 0
> 29 2B38 3 GLU HG1 HA 0.090000 1.0080 0
> 30 2B38 3 GLU HG2 HA 0.090000 1.0080 0
> 31 2B38 3 GLU CD CC 0.620000 12.0110 0
> 32 2B38 3 GLU OE1 OC -0.760000 15.9990 0
> 33 2B38 3 GLU OE2 OC -0.760000 15.9990 0
> 34 2B38 3 GLU C C 0.510000 12.0110 0
> 35 2B38 3 GLU O O -0.510000 15.9990 0
> 36 2B38 4 THR N NH1 -0.470000 14.0070 0
> 37 2B38 4 THR HN H 0.310000 1.0080 0
> 38 2B38 4 THR CA CT1 0.070000 12.0110 0
> 39 2B38 4 THR HA HB 0.090000 1.0080 0
> 40 2B38 4 THR CB CT1 0.140000 12.0110 0
> 41 2B38 4 THR HB HA 0.090000 1.0080 0
> 42 2B38 4 THR OG1 OH1 -0.660000 15.9990 0
> 43 2B38 4 THR HG1 H 0.430000 1.0080 0
> 44 2B38 4 THR CG2 CT3 -0.270000 12.0110 0
> 45 2B38 4 THR HG21 HA 0.090000 1.0080 0
> 46 2B38 4 THR HG22 HA 0.090000 1.0080 0
> 47 2B38 4 THR HG23 HA 0.090000 1.0080 0
> 48 2B38 4 THR C C 0.510000 12.0110 0
> 49 2B38 4 THR O O -0.510000 15.9990 0
> 50 2B38 5 CYS N NH1 -0.470000 14.0070 0
> 51 2B38 5 CYS HN H 0.310000 1.0080 0
> 52 2B38 5 CYS CA CT1 0.070000 12.0110 0
> 53 2B38 5 CYS HA HB 0.090000 1.0080 0
> 54 2B38 5 CYS CB CT2 -0.110000 12.0110 0
> 55 2B38 5 CYS HB1 HA 0.090000 1.0080 0
> 56 2B38 5 CYS HB2 HA 0.090000 1.0080 0
> 57 2B38 5 CYS SG S -0.230000 32.0600 0
> 58 2B38 5 CYS HG1 HS 0.160000 1.0080 0
> 59 2B38 5 CYS C C 0.510000 12.0110 0
> 60 2B38 5 CYS O O -0.510000 15.9990 0
> 61 2B38 6 LEU N NH1 -0.470000 14.0070 0
> 62 2B38 6 LEU HN H 0.310000 1.0080 0
> 63 2B38 6 LEU CA CT1 0.070000 12.0110 0
> 64 2B38 6 LEU HA HB 0.090000 1.0080 0
> 65 2B38 6 LEU CB CT2 -0.180000 12.0110 0
> 66 2B38 6 LEU HB1 HA 0.090000 1.0080 0
> 67 2B38 6 LEU HB2 HA 0.090000 1.0080 0
> 68 2B38 6 LEU CG CT1 -0.090000 12.0110 0
> 69 2B38 6 LEU HG HA 0.090000 1.0080 0
> 70 2B38 6 LEU CD1 CT3 -0.270000 12.0110 0
> 71 2B38 6 LEU HD11 HA 0.090000 1.0080 0
> 72 2B38 6 LEU HD12 HA 0.090000 1.0080 0
> 73 2B38 6 LEU HD13 HA 0.090000 1.0080 0
> 74 2B38 6 LEU CD2 CT3 -0.270000 12.0110 0
> 75 2B38 6 LEU HD21 HA 0.090000 1.0080 0
> 76 2B38 6 LEU HD22 HA 0.090000 1.0080 0
> 77 2B38 6 LEU HD23 HA 0.090000 1.0080 0
> 78 2B38 6 LEU C C 0.510000 12.0110 0
> 79 2B38 6 LEU O O -0.510000 15.9990 0
> 80 2B38 7 LEU N NH1 -0.470000 14.0070 0
> 81 2B38 7 LEU HN H 0.310000 1.0080 0
> 82 2B38 7 LEU CA CT1 0.070000 12.0110 0
> 83 2B38 7 LEU HA HB 0.090000 1.0080 0
> 84 2B38 7 LEU CB CT2 -0.180000 12.0110 0
> 85 2B38 7 LEU HB1 HA 0.090000 1.0080 0
> 86 2B38 7 LEU HB2 HA 0.090000 1.0080 0
> 87 2B38 7 LEU CG CT1 -0.090000 12.0110 0
> 88 2B38 7 LEU HG HA 0.090000 1.0080 0
> 89 2B38 7 LEU CD1 CT3 -0.270000 12.0110 0
> 90 2B38 7 LEU HD11 HA 0.090000 1.0080 0
> 91 2B38 7 LEU HD12 HA 0.090000 1.0080 0
> 92 2B38 7 LEU HD13 HA 0.090000 1.0080 0
> 93 2B38 7 LEU CD2 CT3 -0.270000 12.0110 0
> 94 2B38 7 LEU HD21 HA 0.090000 1.0080 0
> 95 2B38 7 LEU HD22 HA 0.090000 1.0080 0
> 96 2B38 7 LEU HD23 HA 0.090000 1.0080 0
> 97 2B38 7 LEU C C 0.510000 12.0110 0
> 98 2B38 7 LEU O O -0.510000 15.9990 0
> 99 2B38 8 GLY N NH1 -0.470000 14.0070 0
> 100 2B38 8 GLY HN H 0.310000 1.0080 0
> 101 2B38 8 GLY CA CT2 -0.020000 12.0110 0
> 102 2B38 8 GLY HA1 HB 0.090000 1.0080 0
> 103 2B38 8 GLY HA2 HB 0.090000 1.0080 0
> 104 2B38 8 GLY C C 0.510000 12.0110 0
> 105 2B38 8 GLY O O -0.510000 15.9990 0
> 106 2B38 9 THR N NH1 -0.470000 14.0070 0
> 107 2B38 9 THR HN H 0.310000 1.0080 0
> 108 2B38 9 THR CA CT1 0.070000 12.0110 0
> 109 2B38 9 THR HA HB 0.090000 1.0080 0
> 110 2B38 9 THR CB CT1 0.140000 12.0110 0
> 111 2B38 9 THR HB HA 0.090000 1.0080 0
> 112 2B38 9 THR OG1 OH1 -0.660000 15.9990 0
> 113 2B38 9 THR HG1 H 0.430000 1.0080 0
> 114 2B38 9 THR CG2 CT3 -0.270000 12.0110 0
> 115 2B38 9 THR HG21 HA 0.090000 1.0080 0
> 116 2B38 9 THR HG22 HA 0.090000 1.0080 0
> 117 2B38 9 THR HG23 HA 0.090000 1.0080 0
> 118 2B38 9 THR C C 0.510000 12.0110 0
> 119 2B38 9 THR O O -0.510000 15.9990 0
> 120 2B38 10 CYS N NH1 -0.470000 14.0070 0
> 121 2B38 10 CYS HN H 0.310000 1.0080 0
> 122 2B38 10 CYS CA CT1 0.070000 12.0110 0
> 123 2B38 10 CYS HA HB 0.090000 1.0080 0
> 124 2B38 10 CYS CB CT2 -0.110000 12.0110 0
> 125 2B38 10 CYS HB1 HA 0.090000 1.0080 0
> 126 2B38 10 CYS HB2 HA 0.090000 1.0080 0
> 127 2B38 10 CYS SG S -0.230000 32.0600 0
> 128 2B38 10 CYS HG1 HS 0.160000 1.0080 0
> 129 2B38 10 CYS C C 0.510000 12.0110 0
> 130 2B38 10 CYS O O -0.510000 15.9990 0
> 131 2B38 11 TYR N NH1 -0.470000 14.0070 0
> 132 2B38 11 TYR HN H 0.310000 1.0080 0
> 133 2B38 11 TYR CA CT1 0.070000 12.0110 0
> 134 2B38 11 TYR HA HB 0.090000 1.0080 0
> 135 2B38 11 TYR CB CT2 -0.180000 12.0110 0
> 136 2B38 11 TYR HB1 HA 0.090000 1.0080 0
> 137 2B38 11 TYR HB2 HA 0.090000 1.0080 0
> 138 2B38 11 TYR CG CA 0.000000 12.0110 0
> 139 2B38 11 TYR CD1 CA -0.115000 12.0110 0
> 140 2B38 11 TYR HD1 HP 0.115000 1.0080 0
> 141 2B38 11 TYR CE1 CA -0.115000 12.0110 0
> 142 2B38 11 TYR HE1 HP 0.115000 1.0080 0
> 143 2B38 11 TYR CZ CA 0.110000 12.0110 0
> 144 2B38 11 TYR OH OH1 -0.540000 15.9990 0
> 145 2B38 11 TYR HH H 0.430000 1.0080 0
> 146 2B38 11 TYR CD2 CA -0.115000 12.0110 0
> 147 2B38 11 TYR HD2 HP 0.115000 1.0080 0
> 148 2B38 11 TYR CE2 CA -0.115000 12.0110 0
> 149 2B38 11 TYR HE2 HP 0.115000 1.0080 0
> 150 2B38 11 TYR C C 0.510000 12.0110 0
> 151 2B38 11 TYR O O -0.510000 15.9990 0
> 152 2B38 12 THR N NH1 -0.470000 14.0070 0
> 153 2B38 12 THR HN H 0.310000 1.0080 0
> 154 2B38 12 THR CA CT1 0.070000 12.0110 0
> 155 2B38 12 THR HA HB 0.090000 1.0080 0
> 156 2B38 12 THR CB CT1 0.140000 12.0110 0
> 157 2B38 12 THR HB HA 0.090000 1.0080 0
> 158 2B38 12 THR OG1 OH1 -0.660000 15.9990 0
> 159 2B38 12 THR HG1 H 0.430000 1.0080 0
> 160 2B38 12 THR CG2 CT3 -0.270000 12.0110 0
> 161 2B38 12 THR HG21 HA 0.090000 1.0080 0
> 162 2B38 12 THR HG22 HA 0.090000 1.0080 0
> 163 2B38 12 THR HG23 HA 0.090000 1.0080 0
> 164 2B38 12 THR C C 0.510000 12.0110 0
> 165 2B38 12 THR O O -0.510000 15.9990 0
> 166 2B38 13 THR N NH1 -0.470000 14.0070 0
> 167 2B38 13 THR HN H 0.310000 1.0080 0
> 168 2B38 13 THR CA CT1 0.070000 12.0110 0
> 169 2B38 13 THR HA HB 0.090000 1.0080 0
> 170 2B38 13 THR CB CT1 0.140000 12.0110 0
> 171 2B38 13 THR HB HA 0.090000 1.0080 0
> 172 2B38 13 THR OG1 OH1 -0.660000 15.9990 0
> 173 2B38 13 THR HG1 H 0.430000 1.0080 0
> 174 2B38 13 THR CG2 CT3 -0.270000 12.0110 0
> 175 2B38 13 THR HG21 HA 0.090000 1.0080 0
> 176 2B38 13 THR HG22 HA 0.090000 1.0080 0
> 177 2B38 13 THR HG23 HA 0.090000 1.0080 0
> 178 2B38 13 THR C C 0.510000 12.0110 0
> 179 2B38 13 THR O O -0.510000 15.9990 0
> 180 2B38 14 GLY N NH1 -0.470000 14.0070 0
> 181 2B38 14 GLY HN H 0.310000 1.0080 0
> 182 2B38 14 GLY CA CT2 -0.020000 12.0110 0
> 183 2B38 14 GLY HA1 HB 0.090000 1.0080 0
> 184 2B38 14 GLY HA2 HB 0.090000 1.0080 0
> 185 2B38 14 GLY C C 0.510000 12.0110 0
> 186 2B38 14 GLY O O -0.510000 15.9990 0
> 187 2B38 15 CYS N NH1 -0.470000 14.0070 0
> 188 2B38 15 CYS HN H 0.310000 1.0080 0
> 189 2B38 15 CYS CA CT1 0.070000 12.0110 0
> 190 2B38 15 CYS HA HB 0.090000 1.0080 0
> 191 2B38 15 CYS CB CT2 -0.110000 12.0110 0
> 192 2B38 15 CYS HB1 HA 0.090000 1.0080 0
> 193 2B38 15 CYS HB2 HA 0.090000 1.0080 0
> 194 2B38 15 CYS SG S -0.230000 32.0600 0
> 195 2B38 15 CYS HG1 HS 0.160000 1.0080 0
> 196 2B38 15 CYS C C 0.510000 12.0110 0
> 197 2B38 15 CYS O O -0.510000 15.9990 0
> 198 2B38 16 THR N NH1 -0.470000 14.0070 0
> 199 2B38 16 THR HN H 0.310000 1.0080 0
> 200 2B38 16 THR CA CT1 0.070000 12.0110 0
> 201 2B38 16 THR HA HB 0.090000 1.0080 0
> 202 2B38 16 THR CB CT1 0.140000 12.0110 0
> 203 2B38 16 THR HB HA 0.090000 1.0080 0
> 204 2B38 16 THR OG1 OH1 -0.660000 15.9990 0
> 205 2B38 16 THR HG1 H 0.430000 1.0080 0
> 206 2B38 16 THR CG2 CT3 -0.270000 12.0110 0
> 207 2B38 16 THR HG21 HA 0.090000 1.0080 0
> 208 2B38 16 THR HG22 HA 0.090000 1.0080 0
> 209 2B38 16 THR HG23 HA 0.090000 1.0080 0
> 210 2B38 16 THR C C 0.510000 12.0110 0
> 211 2B38 16 THR O O -0.510000 15.9990 0
> 212 2B38 17 CYS N NH1 -0.470000 14.0070 0
> 213 2B38 17 CYS HN H 0.310000 1.0080 0
> 214 2B38 17 CYS CA CT1 0.070000 12.0110 0
> 215 2B38 17 CYS HA HB 0.090000 1.0080 0
> 216 2B38 17 CYS CB CT2 -0.110000 12.0110 0
> 217 2B38 17 CYS HB1 HA 0.090000 1.0080 0
> 218 2B38 17 CYS HB2 HA 0.090000 1.0080 0
> 219 2B38 17 CYS SG S -0.230000 32.0600 0
> 220 2B38 17 CYS HG1 HS 0.160000 1.0080 0
> 221 2B38 17 CYS C C 0.510000 12.0110 0
> 222 2B38 17 CYS O O -0.510000 15.9990 0
> 223 2B38 18 ASN N NH1 -0.470000 14.0070 0
> 224 2B38 18 ASN HN H 0.310000 1.0080 0
> 225 2B38 18 ASN CA CT1 0.070000 12.0110 0
> 226 2B38 18 ASN HA HB 0.090000 1.0080 0
> 227 2B38 18 ASN CB CT2 -0.180000 12.0110 0
> 228 2B38 18 ASN HB1 HA 0.090000 1.0080 0
> 229 2B38 18 ASN HB2 HA 0.090000 1.0080 0
> 230 2B38 18 ASN CG CC 0.550000 12.0110 0
> 231 2B38 18 ASN OD1 O -0.550000 15.9990 0
> 232 2B38 18 ASN ND2 NH2 -0.620000 14.0070 0
> 233 2B38 18 ASN HD21 H 0.320000 1.0080 0
> 234 2B38 18 ASN HD22 H 0.300000 1.0080 0
> 235 2B38 18 ASN C C 0.510000 12.0110 0
> 236 2B38 18 ASN O O -0.510000 15.9990 0
> 237 2B38 19 LYS N NH1 -0.470000 14.0070 0
> 238 2B38 19 LYS HN H 0.310000 1.0080 0
> 239 2B38 19 LYS CA CT1 0.070000 12.0110 0
> 240 2B38 19 LYS HA HB 0.090000 1.0080 0
> 241 2B38 19 LYS CB CT2 -0.180000 12.0110 0
> 242 2B38 19 LYS HB1 HA 0.090000 1.0080 0
> 243 2B38 19 LYS HB2 HA 0.090000 1.0080 0
> 244 2B38 19 LYS CG CT2 -0.180000 12.0110 0
> 245 2B38 19 LYS HG1 HA 0.090000 1.0080 0
> 246 2B38 19 LYS HG2 HA 0.090000 1.0080 0
> 247 2B38 19 LYS CD CT2 -0.180000 12.0110 0
> 248 2B38 19 LYS HD1 HA 0.090000 1.0080 0
> 249 2B38 19 LYS HD2 HA 0.090000 1.0080 0
> 250 2B38 19 LYS CE CT2 0.210000 12.0110 0
> 251 2B38 19 LYS HE1 HA 0.050000 1.0080 0
> 252 2B38 19 LYS HE2 HA 0.050000 1.0080 0
> 253 2B38 19 LYS NZ NH3 -0.300000 14.0070 0
> 254 2B38 19 LYS HZ1 HC 0.330000 1.0080 0
> 255 2B38 19 LYS HZ2 HC 0.330000 1.0080 0
> 256 2B38 19 LYS HZ3 HC 0.330000 1.0080 0
> 257 2B38 19 LYS C C 0.510000 12.0110 0
> 258 2B38 19 LYS O O -0.510000 15.9990 0
> 259 2B38 20 TYR N NH1 -0.470000 14.0070 0
> 260 2B38 20 TYR HN H 0.310000 1.0080 0
> 261 2B38 20 TYR CA CT1 0.070000 12.0110 0
> 262 2B38 20 TYR HA HB 0.090000 1.0080 0
> 263 2B38 20 TYR CB CT2 -0.180000 12.0110 0
> 264 2B38 20 TYR HB1 HA 0.090000 1.0080 0
> 265 2B38 20 TYR HB2 HA 0.090000 1.0080 0
> 266 2B38 20 TYR CG CA 0.000000 12.0110 0
> 267 2B38 20 TYR CD1 CA -0.115000 12.0110 0
> 268 2B38 20 TYR HD1 HP 0.115000 1.0080 0
> 269 2B38 20 TYR CE1 CA -0.115000 12.0110 0
> 270 2B38 20 TYR HE1 HP 0.115000 1.0080 0
> 271 2B38 20 TYR CZ CA 0.110000 12.0110 0
> 272 2B38 20 TYR OH OH1 -0.540000 15.9990 0
> 273 2B38 20 TYR HH H 0.430000 1.0080 0
> 274 2B38 20 TYR CD2 CA -0.115000 12.0110 0
> 275 2B38 20 TYR HD2 HP 0.115000 1.0080 0
> 276 2B38 20 TYR CE2 CA -0.115000 12.0110 0
> 277 2B38 20 TYR HE2 HP 0.115000 1.0080 0
> 278 2B38 20 TYR C C 0.510000 12.0110 0
> 279 2B38 20 TYR O O -0.510000 15.9990 0
> 280 2B38 21 ARG N NH1 -0.470000 14.0070 0
> 281 2B38 21 ARG HN H 0.310000 1.0080 0
> 282 2B38 21 ARG CA CT1 0.070000 12.0110 0
> 283 2B38 21 ARG HA HB 0.090000 1.0080 0
> 284 2B38 21 ARG CB CT2 -0.180000 12.0110 0
> 285 2B38 21 ARG HB1 HA 0.090000 1.0080 0
> 286 2B38 21 ARG HB2 HA 0.090000 1.0080 0
> 287 2B38 21 ARG CG CT2 -0.180000 12.0110 0
> 288 2B38 21 ARG HG1 HA 0.090000 1.0080 0
> 289 2B38 21 ARG HG2 HA 0.090000 1.0080 0
> 290 2B38 21 ARG CD CT2 0.200000 12.0110 0
> 291 2B38 21 ARG HD1 HA 0.090000 1.0080 0
> 292 2B38 21 ARG HD2 HA 0.090000 1.0080 0
> 293 2B38 21 ARG NE NC2 -0.700000 14.0070 0
> 294 2B38 21 ARG HE HC 0.439000 1.0080 0
> 295 2B38 21 ARG CZ C 0.640000 12.0110 0
> 296 2B38 21 ARG NH1 NC2 -0.800000 14.0070 0
> 297 2B38 21 ARG HH11 HC 0.460000 1.0080 0
> 298 2B38 21 ARG HH12 HC 0.460000 1.0080 0
> 299 2B38 21 ARG NH2 NC2 -0.800000 14.0070 0
> 300 2B38 21 ARG HH21 HC 0.460000 1.0080 0
> 301 2B38 21 ARG HH22 HC 0.460000 1.0080 0
> 302 2B38 21 ARG C C 0.510000 12.0110 0
> 303 2B38 21 ARG O O -0.510000 15.9990 0
> 304 2B38 22 VAL N NH1 -0.470000 14.0070 0
> 305 2B38 22 VAL HN H 0.310000 1.0080 0
> 306 2B38 22 VAL CA CT1 0.070000 12.0110 0
> 307 2B38 22 VAL HA HB 0.090000 1.0080 0
> 308 2B38 22 VAL CB CT1 -0.090000 12.0110 0
> 309 2B38 22 VAL HB HA 0.090000 1.0080 0
> 310 2B38 22 VAL CG1 CT3 -0.270000 12.0110 0
> 311 2B38 22 VAL HG11 HA 0.090000 1.0080 0
> 312 2B38 22 VAL HG12 HA 0.090000 1.0080 0
> 313 2B38 22 VAL HG13 HA 0.090000 1.0080 0
> 314 2B38 22 VAL CG2 CT3 -0.270000 12.0110 0
> 315 2B38 22 VAL HG21 HA 0.090000 1.0080 0
> 316 2B38 22 VAL HG22 HA 0.090000 1.0080 0
> 317 2B38 22 VAL HG23 HA 0.090000 1.0080 0
> 318 2B38 22 VAL C C 0.510000 12.0110 0
> 319 2B38 22 VAL O O -0.510000 15.9990 0
> 320 2B38 23 CYS N NH1 -0.470000 14.0070 0
> 321 2B38 23 CYS HN H 0.310000 1.0080 0
> 322 2B38 23 CYS CA CT1 0.070000 12.0110 0
> 323 2B38 23 CYS HA HB 0.090000 1.0080 0
> 324 2B38 23 CYS CB CT2 -0.110000 12.0110 0
> 325 2B38 23 CYS HB1 HA 0.090000 1.0080 0
> 326 2B38 23 CYS HB2 HA 0.090000 1.0080 0
> 327 2B38 23 CYS SG S -0.230000 32.0600 0
> 328 2B38 23 CYS HG1 HS 0.160000 1.0080 0
> 329 2B38 23 CYS C C 0.510000 12.0110 0
> 330 2B38 23 CYS O O -0.510000 15.9990 0
> 331 2B38 24 THR N NH1 -0.470000 14.0070 0
> 332 2B38 24 THR HN H 0.310000 1.0080 0
> 333 2B38 24 THR CA CT1 0.070000 12.0110 0
> 334 2B38 24 THR HA HB 0.090000 1.0080 0
> 335 2B38 24 THR CB CT1 0.140000 12.0110 0
> 336 2B38 24 THR HB HA 0.090000 1.0080 0
> 337 2B38 24 THR OG1 OH1 -0.660000 15.9990 0
> 338 2B38 24 THR HG1 H 0.430000 1.0080 0
> 339 2B38 24 THR CG2 CT3 -0.270000 12.0110 0
> 340 2B38 24 THR HG21 HA 0.090000 1.0080 0
> 341 2B38 24 THR HG22 HA 0.090000 1.0080 0
> 342 2B38 24 THR HG23 HA 0.090000 1.0080 0
> 343 2B38 24 THR C C 0.510000 12.0110 0
> 344 2B38 24 THR O O -0.510000 15.9990 0
> 345 2B38 25 LYS N NH1 -0.470000 14.0070 0
> 346 2B38 25 LYS HN H 0.310000 1.0080 0
> 347 2B38 25 LYS CA CT1 0.070000 12.0110 0
> 348 2B38 25 LYS HA HB 0.090000 1.0080 0
> 349 2B38 25 LYS CB CT2 -0.180000 12.0110 0
> 350 2B38 25 LYS HB1 HA 0.090000 1.0080 0
> 351 2B38 25 LYS HB2 HA 0.090000 1.0080 0
> 352 2B38 25 LYS CG CT2 -0.180000 12.0110 0
> 353 2B38 25 LYS HG1 HA 0.090000 1.0080 0
> 354 2B38 25 LYS HG2 HA 0.090000 1.0080 0
> 355 2B38 25 LYS CD CT2 -0.180000 12.0110 0
> 356 2B38 25 LYS HD1 HA 0.090000 1.0080 0
> 357 2B38 25 LYS HD2 HA 0.090000 1.0080 0
> 358 2B38 25 LYS CE CT2 0.210000 12.0110 0
> 359 2B38 25 LYS HE1 HA 0.050000 1.0080 0
> 360 2B38 25 LYS HE2 HA 0.050000 1.0080 0
> 361 2B38 25 LYS NZ NH3 -0.300000 14.0070 0
> 362 2B38 25 LYS HZ1 HC 0.330000 1.0080 0
> 363 2B38 25 LYS HZ2 HC 0.330000 1.0080 0
> 364 2B38 25 LYS HZ3 HC 0.330000 1.0080 0
> 365 2B38 25 LYS C C 0.510000 12.0110 0
> 366 2B38 25 LYS O O -0.510000 15.9990 0
> 367 2B38 26 ASP N NH1 -0.470000 14.0070 0
> 368 2B38 26 ASP HN H 0.310000 1.0080 0
> 369 2B38 26 ASP CA CT1 0.070000 12.0110 0
> 370 2B38 26 ASP HA HB 0.090000 1.0080 0
> 371 2B38 26 ASP CB CT2 -0.280000 12.0110 0
> 372 2B38 26 ASP HB1 HA 0.090000 1.0080 0
> 373 2B38 26 ASP HB2 HA 0.090000 1.0080 0
> 374 2B38 26 ASP CG CC 0.620000 12.0110 0
> 375 2B38 26 ASP OD1 OC -0.760000 15.9990 0
> 376 2B38 26 ASP OD2 OC -0.760000 15.9990 0
> 377 2B38 26 ASP C C 0.510000 12.0110 0
> 378 2B38 26 ASP O O -0.510000 15.9990 0
> 379 2B38 27 GLY N NH1 -0.470000 14.0070 0
> 380 2B38 27 GLY HN H 0.310000 1.0080 0
> 381 2B38 27 GLY CA CT2 -0.020000 12.0110 0
> 382 2B38 27 GLY HA1 HB 0.090000 1.0080 0
> 383 2B38 27 GLY HA2 HB 0.090000 1.0080 0
> 384 2B38 27 GLY C C 0.510000 12.0110 0
> 385 2B38 27 GLY O O -0.510000 15.9990 0
> 386 2B38 28 SER N NH1 -0.470000 14.0070 0
> 387 2B38 28 SER HN H 0.310000 1.0080 0
> 388 2B38 28 SER CA CT1 0.070000 12.0110 0
> 389 2B38 28 SER HA HB 0.090000 1.0080 0
> 390 2B38 28 SER CB CT2 0.050000 12.0110 0
> 391 2B38 28 SER HB1 HA 0.090000 1.0080 0
> 392 2B38 28 SER HB2 HA 0.090000 1.0080 0
> 393 2B38 28 SER OG OH1 -0.660000 15.9990 0
> 394 2B38 28 SER HG1 H 0.430000 1.0080 0
> 395 2B38 28 SER C C 0.510000 12.0110 0
> 396 2B38 28 SER O O -0.510000 15.9990 0
> 397 2B38 29 VAL N NH1 -0.470000 14.0070 0
> 398 2B38 29 VAL HN H 0.310000 1.0080 0
> 399 2B38 29 VAL CA CT1 0.070000 12.0110 0
> 400 2B38 29 VAL HA HB 0.090000 1.0080 0
> 401 2B38 29 VAL CB CT1 -0.090000 12.0110 0
> 402 2B38 29 VAL HB HA 0.090000 1.0080 0
> 403 2B38 29 VAL CG1 CT3 -0.270000 12.0110 0
> 404 2B38 29 VAL HG11 HA 0.090000 1.0080 0
> 405 2B38 29 VAL HG12 HA 0.090000 1.0080 0
> 406 2B38 29 VAL HG13 HA 0.090000 1.0080 0
> 407 2B38 29 VAL CG2 CT3 -0.270000 12.0110 0
> 408 2B38 29 VAL HG21 HA 0.090000 1.0080 0
> 409 2B38 29 VAL HG22 HA 0.090000 1.0080 0
> 410 2B38 29 VAL HG23 HA 0.090000 1.0080 0
> 411 2B38 29 VAL C C 0.510000 12.0110 0
> 412 2B38 29 VAL O O -0.510000 15.9990 0
> 413 2B38 30 LEU N NH1 -0.470000 14.0070 0
> 414 2B38 30 LEU HN H 0.310000 1.0080 0
> 415 2B38 30 LEU CA CT1 0.070000 12.0110 0
> 416 2B38 30 LEU HA HB 0.090000 1.0080 0
> 417 2B38 30 LEU CB CT2 -0.180000 12.0110 0
> 418 2B38 30 LEU HB1 HA 0.090000 1.0080 0
> 419 2B38 30 LEU HB2 HA 0.090000 1.0080 0
> 420 2B38 30 LEU CG CT1 -0.090000 12.0110 0
> 421 2B38 30 LEU HG HA 0.090000 1.0080 0
> 422 2B38 30 LEU CD1 CT3 -0.270000 12.0110 0
> 423 2B38 30 LEU HD11 HA 0.090000 1.0080 0
> 424 2B38 30 LEU HD12 HA 0.090000 1.0080 0
> 425 2B38 30 LEU HD13 HA 0.090000 1.0080 0
> 426 2B38 30 LEU CD2 CT3 -0.270000 12.0110 0
> 427 2B38 30 LEU HD21 HA 0.090000 1.0080 0
> 428 2B38 30 LEU HD22 HA 0.090000 1.0080 0
> 429 2B38 30 LEU HD23 HA 0.090000 1.0080 0
> 430 2B38 30 LEU C C 0.510000 12.0110 0
> 431 2B38 30 LEU O O -0.510000 15.9990 0
> 432 2B38 31 ASN C CC 0.340000 12.0110 0
> 433 2B38 31 ASN O O -0.670000 15.9990 0
> 434 2B38 31 ASN N NH1 -0.470000 14.0070 0
> 435 2B38 31 ASN HN H 0.310000 1.0080 0
> 436 2B38 31 ASN CA CT1 0.070000 12.0110 0
> 437 2B38 31 ASN HA HB 0.090000 1.0080 0
> 438 2B38 31 ASN CB CT2 -0.180000 12.0110 0
> 439 2B38 31 ASN HB1 HA 0.090000 1.0080 0
> 440 2B38 31 ASN HB2 HA 0.090000 1.0080 0
> 441 2B38 31 ASN CG CC 0.550000 12.0110 0
> 442 2B38 31 ASN OD1 O -0.550000 15.9990 0
> 443 2B38 31 ASN ND2 NH2 -0.620000 14.0070 0
> 444 2B38 31 ASN HD21 H 0.320000 1.0080 0
> 445 2B38 31 ASN HD22 H 0.300000 1.0080 0
>
> 447 !NBOND: bonds
> 1 5 2 1 3 1 4 1
> 5 6 7 5 7 8 7 9
> 10 7 10 11 12 5 12 14
> 13 12 14 15 14 16 16 17
> 16 18 19 16 19 21 20 19
> 21 22 21 23 23 24 25 23
> 25 26 25 27 28 25 28 29
> 28 30 31 28 31 32 33 31
> 34 23 34 36 35 34 36 37
> 36 38 38 39 40 38 40 41
> 42 40 42 43 44 40 44 45
> 44 46 44 47 48 38 48 50
> 49 48 50 51 50 52 52 53
> 54 52 54 55 54 56 57 54
> 57 58 59 52 59 61 60 59
> 61 62 61 63 63 64 65 63
> 65 66 65 67 68 65 68 69
> 70 68 70 71 70 72 70 73
> 74 68 74 75 74 76 74 77
> 78 63 78 80 79 78 80 81
> 80 82 82 83 84 82 84 85
> 84 86 87 84 87 88 89 87
> 89 90 89 91 89 92 93 87
> 93 94 93 95 93 96 97 82
> 97 99 98 97 99 100 99 101
> 101 102 101 103 104 101 104 106
> 105 104 106 107 106 108 108 109
> 110 108 110 111 112 110 112 113
> 114 110 114 115 114 116 114 117
> 118 108 118 120 119 118 120 121
> 120 122 122 123 124 122 124 125
> 124 126 127 124 127 128 129 122
> 129 131 130 129 131 132 131 133
> 133 134 135 133 135 136 135 137
> 138 135 139 140 139 138 141 139
> 141 142 141 143 143 148 144 143
> 144 145 146 138 146 147 148 149
> 148 146 150 133 150 152 151 150
> 152 153 152 154 154 155 156 154
> 156 157 158 156 158 159 160 156
> 160 161 160 162 160 163 164 154
> 164 166 165 164 166 167 166 168
> 168 169 170 168 170 171 172 170
> 172 173 174 170 174 175 174 176
> 174 177 178 168 178 180 179 178
> 180 181 180 182 182 183 182 184
> 185 182 185 187 186 185 187 188
> 187 189 189 190 191 189 191 192
> 191 193 194 191 194 195 196 189
> 196 198 197 196 198 199 198 200
> 200 201 202 200 202 203 204 202
> 204 205 206 202 206 207 206 208
> 206 209 210 200 210 212 211 210
> 212 213 212 214 214 215 216 214
> 216 217 216 218 219 216 219 220
> 221 214 221 223 222 221 223 224
> 223 225 225 226 227 225 227 228
> 227 229 230 227 230 231 232 230
> 232 233 232 234 235 225 235 237
> 235 236 237 238 237 239 239 240
> 241 239 241 242 241 243 244 241
> 244 245 244 246 247 244 247 248
> 247 249 250 247 250 251 250 252
> 253 250 253 254 253 255 253 256
> 257 239 257 259 258 257 259 260
> 259 261 261 262 263 261 263 264
> 263 265 266 263 267 268 267 266
> 269 267 269 270 269 271 271 276
> 272 271 272 273 274 266 274 275
> 276 277 276 274 278 261 278 280
> 279 278 280 281 280 282 282 283
> 284 282 284 285 284 286 287 284
> 287 288 287 289 290 287 290 291
> 290 292 293 290 293 294 295 293
> 295 296 296 297 296 298 299 295
> 299 300 299 301 302 282 302 304
> 303 302 304 305 304 306 306 307
> 308 306 308 309 310 308 310 311
> 310 312 310 313 314 308 314 315
> 314 316 314 317 318 306 318 320
> 319 318 320 321 320 322 322 323
> 324 322 324 325 324 326 327 324
> 327 328 329 322 329 331 330 329
> 331 332 331 333 333 334 335 333
> 335 336 337 335 337 338 339 335
> 339 340 339 341 339 342 343 333
> 343 345 344 343 345 346 345 347
> 347 348 349 347 349 350 349 351
> 352 349 352 353 352 354 355 352
> 355 356 355 357 358 355 358 359
> 358 360 361 358 361 362 361 363
> 361 364 365 347 365 367 366 365
> 367 368 367 369 369 370 371 369
> 371 372 371 373 374 371 374 375
> 376 374 377 369 377 379 378 377
> 379 380 379 381 381 382 381 383
> 384 381 384 386 385 384 386 387
> 386 388 388 389 390 388 390 391
> 390 392 393 390 393 394 395 388
> 395 397 396 395 397 398 397 399
> 399 400 401 399 401 402 403 401
> 403 404 403 405 403 406 407 401
> 407 408 407 409 407 410 411 399
> 411 413 412 411 413 414 413 415
> 415 416 417 415 417 418 417 419
> 420 417 420 421 422 420 422 423
> 422 424 422 425 426 420 426 427
> 426 428 426 429 430 415 430 434
> 431 430 432 1 432 433 432 436
> 434 435 434 436 436 437 438 436
> 438 439 438 440 441 438 441 442
> 443 441 443 444 443 445
>
> 798 !NTHETA: angles
> 1 5 6 1 5 12 2 1 5
> 2 1 4 2 1 3 3 1 5
> 3 1 4 4 1 5 5 12 13
> 5 12 14 5 7 9 5 7 8
> 5 7 10 7 10 11 7 5 6
> 7 5 12 7 5 1 8 7 9
> 10 7 9 10 7 8 12 5 6
> 14 16 18 14 16 17 14 16 19
> 14 12 13 15 14 12 15 14 16
> 16 19 20 16 19 21 16 14 12
> 17 16 18 19 16 18 19 16 17
> 21 23 24 21 23 34 21 19 20
> 22 21 19 22 21 23 23 34 35
> 23 34 36 23 25 27 23 25 26
> 23 25 28 23 21 19 25 28 30
> 25 28 29 25 28 31 25 23 24
> 25 23 34 25 23 21 26 25 27
> 28 31 32 28 31 33 28 25 27
> 28 25 26 29 28 30 31 28 30
> 31 28 29 33 31 32 34 23 24
> 36 38 39 36 38 48 36 34 35
> 37 36 34 37 36 38 38 48 49
> 38 48 50 38 40 41 38 40 44
> 38 40 42 38 36 34 40 44 47
> 40 44 46 40 44 45 40 42 43
> 40 38 39 40 38 48 40 38 36
> 42 40 41 42 40 44 44 40 41
> 45 44 47 45 44 46 46 44 47
> 48 38 39 50 52 53 50 52 59
> 50 48 49 51 50 48 51 50 52
> 52 59 60 52 59 61 52 54 56
> 52 54 55 52 54 57 52 50 48
> 54 57 58 54 52 53 54 52 59
> 54 52 50 55 54 56 57 54 56
> 57 54 55 59 52 53 61 63 64
> 61 63 78 61 59 60 62 61 59
> 62 61 63 63 78 79 63 78 80
> 63 65 67 63 65 66 63 65 68
> 63 61 59 65 68 69 65 68 74
> 65 68 70 65 63 64 65 63 78
> 65 63 61 66 65 67 68 74 77
> 68 74 76 68 74 75 68 70 73
> 68 70 72 68 70 71 68 65 67
> 68 65 66 70 68 69 70 68 74
> 71 70 73 71 70 72 72 70 73
> 74 68 69 75 74 77 75 74 76
> 76 74 77 78 63 64 80 82 83
> 80 82 97 80 78 79 81 80 78
> 81 80 82 82 97 98 82 97 99
> 82 84 86 82 84 85 82 84 87
> 82 80 78 84 87 88 84 87 93
> 84 87 89 84 82 83 84 82 97
> 84 82 80 85 84 86 87 93 96
> 87 93 95 87 93 94 87 89 92
> 87 89 91 87 89 90 87 84 86
> 87 84 85 89 87 88 89 87 93
> 90 89 92 90 89 91 91 89 92
> 93 87 88 94 93 96 94 93 95
> 95 93 96 97 82 83 99 101 103
> 99 101 102 99 101 104 99 97 98
> 100 99 97 100 99 101 101 104 105
> 101 104 106 101 99 97 102 101 103
> 104 101 103 104 101 102 106 108 109
> 106 108 118 106 104 105 107 106 104
> 107 106 108 108 118 119 108 118 120
> 108 110 111 108 110 114 108 110 112
> 108 106 104 110 114 117 110 114 116
> 110 114 115 110 112 113 110 108 109
> 110 108 118 110 108 106 112 110 111
> 112 110 114 114 110 111 115 114 117
> 115 114 116 116 114 117 118 108 109
> 120 122 123 120 122 129 120 118 119
> 121 120 118 121 120 122 122 129 130
> 122 129 131 122 124 126 122 124 125
> 122 124 127 122 120 118 124 127 128
> 124 122 123 124 122 129 124 122 120
> 125 124 126 127 124 126 127 124 125
> 129 122 123 131 133 134 131 133 150
> 131 129 130 132 131 129 132 131 133
> 133 150 151 133 150 152 133 135 137
> 133 135 136 133 135 138 133 131 129
> 135 138 139 135 138 146 135 133 134
> 135 133 150 135 133 131 136 135 137
> 138 146 148 138 146 147 138 135 137
> 138 135 136 139 141 143 139 141 142
> 140 139 138 141 139 138 141 139 140
> 142 141 143 143 148 146 143 148 149
> 143 144 145 144 143 141 146 138 139
> 147 146 148 148 143 141 148 143 144
> 149 148 146 150 133 134 152 154 155
> 152 154 164 152 150 151 153 152 150
> 153 152 154 154 164 165 154 164 166
> 154 156 157 154 156 160 154 156 158
> 154 152 150 156 160 163 156 160 162
> 156 160 161 156 158 159 156 154 155
> 156 154 164 156 154 152 158 156 157
> 158 156 160 160 156 157 161 160 163
> 161 160 162 162 160 163 164 154 155
> 166 168 169 166 168 178 166 164 165
> 167 166 164 167 166 168 168 178 179
> 168 178 180 168 170 171 168 170 174
> 168 170 172 168 166 164 170 174 177
> 170 174 176 170 174 175 170 172 173
> 170 168 169 170 168 178 170 168 166
> 172 170 171 172 170 174 174 170 171
> 175 174 177 175 174 176 176 174 177
> 178 168 169 180 182 184 180 182 183
> 180 182 185 180 178 179 181 180 178
> 181 180 182 182 185 186 182 185 187
> 182 180 178 183 182 184 185 182 184
> 185 182 183 187 189 190 187 189 196
> 187 185 186 188 187 185 188 187 189
> 189 196 197 189 196 198 189 191 193
> 189 191 192 189 191 194 189 187 185
> 191 194 195 191 189 190 191 189 196
> 191 189 187 192 191 193 194 191 193
> 194 191 192 196 189 190 198 200 201
> 198 200 210 198 196 197 199 198 196
> 199 198 200 200 210 211 200 210 212
> 200 202 203 200 202 206 200 202 204
> 200 198 196 202 206 209 202 206 208
> 202 206 207 202 204 205 202 200 201
> 202 200 210 202 200 198 204 202 203
> 204 202 206 206 202 203 207 206 209
> 207 206 208 208 206 209 210 200 201
> 212 214 215 212 214 221 212 210 211
> 213 212 210 213 212 214 214 221 222
> 214 221 223 214 216 218 214 216 217
> 214 216 219 214 212 210 216 219 220
> 216 214 215 216 214 221 216 214 212
> 217 216 218 219 216 218 219 216 217
> 221 214 215 223 225 226 223 225 235
> 223 221 222 224 223 221 224 223 225
> 225 235 236 225 235 237 225 227 229
> 225 227 228 225 227 230 225 223 221
> 227 230 231 227 230 232 227 225 226
> 227 225 235 227 225 223 228 227 229
> 230 232 234 230 232 233 230 227 229
> 230 227 228 232 230 231 233 232 234
> 235 225 226 237 239 240 237 239 257
> 237 235 236 238 237 235 238 237 239
> 239 257 258 239 257 259 239 241 243
> 239 241 242 239 241 244 239 237 235
> 241 244 246 241 244 245 241 244 247
> 241 239 240 241 239 257 241 239 237
> 242 241 243 244 247 249 244 247 248
> 244 247 250 244 241 243 244 241 242
> 245 244 246 247 250 252 247 250 251
> 247 250 253 247 244 246 247 244 245
> 248 247 249 250 253 256 250 253 255
> 250 253 254 250 247 249 250 247 248
> 251 250 252 253 250 252 253 250 251
> 254 253 256 254 253 255 255 253 256
> 257 239 240 259 261 262 259 261 278
> 259 257 258 260 259 257 260 259 261
> 261 278 279 261 278 280 261 263 265
> 261 263 264 261 263 266 261 259 257
> 263 266 267 263 266 274 263 261 262
> 263 261 278 263 261 259 264 263 265
> 266 274 276 266 274 275 266 263 265
> 266 263 264 267 269 271 267 269 270
> 268 267 266 269 267 266 269 267 268
> 270 269 271 271 276 274 271 276 277
> 271 272 273 272 271 269 274 266 267
> 275 274 276 276 271 269 276 271 272
> 277 276 274 278 261 262 280 282 283
> 280 282 302 280 278 279 281 280 278
> 281 280 282 282 302 303 282 302 304
> 282 284 286 282 284 285 282 284 287
> 282 280 278 284 287 289 284 287 288
> 284 287 290 284 282 283 284 282 302
> 284 282 280 285 284 286 287 290 292
> 287 290 291 287 290 293 287 284 286
> 287 284 285 288 287 289 290 293 294
> 290 293 295 290 287 289 290 287 288
> 291 290 292 293 295 296 293 295 299
> 293 290 292 293 290 291 295 299 301
> 295 299 300 295 293 294 297 296 295
> 297 296 298 298 296 295 299 295 296
> 300 299 301 302 282 283 304 306 307
> 304 306 318 304 302 303 305 304 302
> 305 304 306 306 318 319 306 318 320
> 306 308 309 306 308 314 306 308 310
> 306 304 302 308 314 317 308 314 316
> 308 314 315 308 310 313 308 310 312
> 308 310 311 308 306 307 308 306 318
> 308 306 304 310 308 309 310 308 314
> 311 310 313 311 310 312 312 310 313
> 314 308 309 315 314 317 315 314 316
> 316 314 317 318 306 307 320 322 323
> 320 322 329 320 318 319 321 320 318
> 321 320 322 322 329 330 322 329 331
> 322 324 326 322 324 325 322 324 327
> 322 320 318 324 327 328 324 322 323
> 324 322 329 324 322 320 325 324 326
> 327 324 326 327 324 325 329 322 323
> 331 333 334 331 333 343 331 329 330
> 332 331 329 332 331 333 333 343 344
> 333 343 345 333 335 336 333 335 339
> 333 335 337 333 331 329 335 339 342
> 335 339 341 335 339 340 335 337 338
> 335 333 334 335 333 343 335 333 331
> 337 335 336 337 335 339 339 335 336
> 340 339 342 340 339 341 341 339 342
> 343 333 334 345 347 348 345 347 365
> 345 343 344 346 345 343 346 345 347
> 347 365 366 347 365 367 347 349 351
> 347 349 350 347 349 352 347 345 343
> 349 352 354 349 352 353 349 352 355
> 349 347 348 349 347 365 349 347 345
> 350 349 351 352 355 357 352 355 356
> 352 355 358 352 349 351 352 349 350
> 353 352 354 355 358 360 355 358 359
> 355 358 361 355 352 354 355 352 353
> 356 355 357 358 361 364 358 361 363
> 358 361 362 358 355 357 358 355 356
> 359 358 360 361 358 360 361 358 359
> 362 361 364 362 361 363 363 361 364
> 365 347 348 367 369 370 367 369 377
> 367 365 366 368 367 365 368 367 369
> 369 377 378 369 377 379 369 371 373
> 369 371 372 369 371 374 369 367 365
> 371 374 375 371 374 376 371 369 370
> 371 369 377 371 369 367 372 371 373
> 374 371 373 374 371 372 376 374 375
> 377 369 370 379 381 383 379 381 382
> 379 381 384 379 377 378 380 379 377
> 380 379 381 381 384 385 381 384 386
> 381 379 377 382 381 383 384 381 383
> 384 381 382 386 388 389 386 388 395
> 386 384 385 387 386 384 387 386 388
> 388 395 396 388 395 397 388 390 392
> 388 390 391 388 390 393 388 386 384
> 390 393 394 390 388 389 390 388 395
> 390 388 386 391 390 392 393 390 392
> 393 390 391 395 388 389 397 399 400
> 397 399 411 397 395 396 398 397 395
> 398 397 399 399 411 412 399 411 413
> 399 401 402 399 401 407 399 401 403
> 399 397 395 401 407 410 401 407 409
> 401 407 408 401 403 406 401 403 405
> 401 403 404 401 399 400 401 399 411
> 401 399 397 403 401 402 403 401 407
> 404 403 406 404 403 405 405 403 406
> 407 401 402 408 407 410 408 407 409
> 409 407 410 411 399 400 413 415 416
> 413 415 430 413 411 412 414 413 411
> 414 413 415 415 430 431 415 430 434
> 415 417 419 415 417 418 415 417 420
> 415 413 411 417 420 421 417 420 426
> 417 420 422 417 415 416 417 415 430
> 417 415 413 418 417 419 420 426 429
> 420 426 428 420 426 427 420 422 425
> 420 422 424 420 422 423 420 417 419
> 420 417 418 422 420 421 422 420 426
> 423 422 425 423 422 424 424 422 425
> 426 420 421 427 426 429 427 426 428
> 428 426 429 430 415 416 432 436 437
> 433 432 436 1 432 436 1 432 433
> 434 436 437 434 436 432 434 430 431
> 435 434 430 435 434 436 436 438 440
> 436 438 439 436 438 441 436 434 430
> 438 441 442 438 441 443 438 436 437
> 438 436 432 438 436 434 439 438 440
> 441 443 445 441 443 444 441 438 440
> 441 438 439 443 441 442 444 443 445
>
> 1161 !NPHI: dihedrals
> 1 5 7 10 1 5 7 8
> 1 5 7 9 1 5 12 14
> 1 5 12 13 2 1 5 7
> 2 1 5 12 2 1 5 6
> 3 1 5 7 3 1 5 12
> 3 1 5 6 4 1 5 7
> 4 1 5 12 4 1 5 6
> 5 12 14 15 5 12 14 16
> 5 7 10 11 6 5 7 10
> 6 5 7 8 6 5 7 9
> 6 5 12 14 6 5 12 13
> 7 5 12 14 7 5 12 13
> 8 7 5 12 8 7 10 11
> 9 7 5 12 9 7 10 11
> 10 7 5 12 12 14 16 19
> 12 14 16 17 12 14 16 18
> 13 12 14 15 13 12 14 16
> 14 16 19 21 14 16 19 20
> 15 14 16 19 15 14 16 17
> 15 14 16 18 16 19 21 22
> 16 19 21 23 17 16 19 21
> 17 16 19 20 18 16 19 21
> 18 16 19 20 19 21 23 25
> 19 21 23 34 19 21 23 24
> 20 19 21 22 20 19 21 23
> 21 23 25 28 21 23 25 26
> 21 23 25 27 21 23 34 36
> 21 23 34 35 22 21 23 25
> 22 21 23 34 22 21 23 24
> 23 34 36 37 23 34 36 38
> 23 25 28 31 23 25 28 29
> 23 25 28 30 24 23 25 28
> 24 23 25 26 24 23 25 27
> 24 23 34 36 24 23 34 35
> 25 28 31 33 25 28 31 32
> 25 23 34 36 25 23 34 35
> 26 25 23 34 26 25 28 31
> 26 25 28 29 26 25 28 30
> 27 25 23 34 27 25 28 31
> 27 25 28 29 27 25 28 30
> 28 25 23 34 29 28 31 33
> 29 28 31 32 30 28 31 33
> 30 28 31 32 34 36 38 40
> 34 36 38 48 34 36 38 39
> 35 34 36 37 35 34 36 38
> 36 38 40 42 36 38 40 44
> 36 38 40 41 36 38 48 50
> 36 38 48 49 37 36 38 40
> 37 36 38 48 37 36 38 39
> 38 48 50 51 38 48 50 52
> 38 40 42 43 38 40 44 45
> 38 40 44 46 38 40 44 47
> 39 38 40 42 39 38 40 44
> 39 38 40 41 39 38 48 50
> 39 38 48 49 40 38 48 50
> 40 38 48 49 41 40 38 48
> 41 40 42 43 41 40 44 45
> 41 40 44 46 41 40 44 47
> 42 40 38 48 42 40 44 45
> 42 40 44 46 42 40 44 47
> 43 42 40 44 44 40 38 48
> 48 50 52 54 48 50 52 59
> 48 50 52 53 49 48 50 51
> 49 48 50 52 50 52 54 57
> 50 52 54 55 50 52 54 56
> 50 52 59 61 50 52 59 60
> 51 50 52 54 51 50 52 59
> 51 50 52 53 52 59 61 62
> 52 59 61 63 52 54 57 58
> 53 52 54 57 53 52 54 55
> 53 52 54 56 53 52 59 61
> 53 52 59 60 54 52 59 61
> 54 52 59 60 55 54 52 59
> 55 54 57 58 56 54 52 59
> 56 54 57 58 57 54 52 59
> 59 61 63 65 59 61 63 78
> 59 61 63 64 60 59 61 62
> 60 59 61 63 61 63 65 68
> 61 63 65 66 61 63 65 67
> 61 63 78 80 61 63 78 79
> 62 61 63 65 62 61 63 78
> 62 61 63 64 63 78 80 81
> 63 78 80 82 63 65 68 70
> 63 65 68 74 63 65 68 69
> 64 63 65 68 64 63 65 66
> 64 63 65 67 64 63 78 80
> 64 63 78 79 65 68 70 71
> 65 68 70 72 65 68 70 73
> 65 68 74 75 65 68 74 76
> 65 68 74 77 65 63 78 80
> 65 63 78 79 66 65 63 78
> 66 65 68 70 66 65 68 74
> 66 65 68 69 67 65 63 78
> 67 65 68 70 67 65 68 74
> 67 65 68 69 68 65 63 78
> 69 68 70 71 69 68 70 72
> 69 68 70 73 69 68 74 75
> 69 68 74 76 69 68 74 77
> 70 68 74 75 70 68 74 76
> 70 68 74 77 71 70 68 74
> 72 70 68 74 73 70 68 74
> 78 80 82 84 78 80 82 97
> 78 80 82 83 79 78 80 81
> 79 78 80 82 80 82 84 87
> 80 82 84 85 80 82 84 86
> 80 82 97 99 80 82 97 98
> 81 80 82 84 81 80 82 97
> 81 80 82 83 82 97 99 100
> 82 97 99 101 82 84 87 89
> 82 84 87 93 82 84 87 88
> 83 82 84 87 83 82 84 85
> 83 82 84 86 83 82 97 99
> 83 82 97 98 84 87 89 90
> 84 87 89 91 84 87 89 92
> 84 87 93 94 84 87 93 95
> 84 87 93 96 84 82 97 99
> 84 82 97 98 85 84 82 97
> 85 84 87 89 85 84 87 93
> 85 84 87 88 86 84 82 97
> 86 84 87 89 86 84 87 93
> 86 84 87 88 87 84 82 97
> 88 87 89 90 88 87 89 91
> 88 87 89 92 88 87 93 94
> 88 87 93 95 88 87 93 96
> 89 87 93 94 89 87 93 95
> 89 87 93 96 90 89 87 93
> 91 89 87 93 92 89 87 93
> 97 99 101 104 97 99 101 102
> 97 99 101 103 98 97 99 100
> 98 97 99 101 99 101 104 106
> 99 101 104 105 100 99 101 104
> 100 99 101 102 100 99 101 103
> 101 104 106 107 101 104 106 108
> 102 101 104 106 102 101 104 105
> 103 101 104 106 103 101 104 105
> 104 106 108 110 104 106 108 118
> 104 106 108 109 105 104 106 107
> 105 104 106 108 106 108 110 112
> 106 108 110 114 106 108 110 111
> 106 108 118 120 106 108 118 119
> 107 106 108 110 107 106 108 118
> 107 106 108 109 108 118 120 121
> 108 118 120 122 108 110 112 113
> 108 110 114 115 108 110 114 116
> 108 110 114 117 109 108 110 112
> 109 108 110 114 109 108 110 111
> 109 108 118 120 109 108 118 119
> 110 108 118 120 110 108 118 119
> 111 110 108 118 111 110 112 113
> 111 110 114 115 111 110 114 116
> 111 110 114 117 112 110 108 118
> 112 110 114 115 112 110 114 116
> 112 110 114 117 113 112 110 114
> 114 110 108 118 118 120 122 124
> 118 120 122 129 118 120 122 123
> 119 118 120 121 119 118 120 122
> 120 122 124 127 120 122 124 125
> 120 122 124 126 120 122 129 131
> 120 122 129 130 121 120 122 124
> 121 120 122 129 121 120 122 123
> 122 129 131 132 122 129 131 133
> 122 124 127 128 123 122 124 127
> 123 122 124 125 123 122 124 126
> 123 122 129 131 123 122 129 130
> 124 122 129 131 124 122 129 130
> 125 124 122 129 125 124 127 128
> 126 124 122 129 126 124 127 128
> 127 124 122 129 129 131 133 135
> 129 131 133 150 129 131 133 134
> 130 129 131 132 130 129 131 133
> 131 133 135 138 131 133 135 136
> 131 133 135 137 131 133 150 152
> 131 133 150 151 132 131 133 135
> 132 131 133 150 132 131 133 134
> 133 150 152 153 133 150 152 154
> 133 135 138 146 133 135 138 139
> 134 133 135 138 134 133 135 136
> 134 133 135 137 134 133 150 152
> 134 133 150 151 135 138 146 147
> 135 138 146 148 135 138 139 141
> 135 138 139 140 135 133 150 152
> 135 133 150 151 136 135 133 150
> 136 135 138 146 136 135 138 139
> 137 135 133 150 137 135 138 146
> 137 135 138 139 138 146 148 143
> 138 146 148 149 138 139 141 142
> 138 139 141 143 138 135 133 150
> 139 141 143 148 139 141 143 144
> 139 138 146 147 139 138 146 148
> 140 139 141 142 140 139 141 143
> 140 139 138 146 141 143 148 149
> 141 143 148 146 141 143 144 145
> 141 139 138 146 142 141 143 148
> 142 141 143 144 143 148 146 147
> 144 143 148 149 144 143 148 146
> 145 144 143 148 147 146 148 149
> 150 152 154 156 150 152 154 164
> 150 152 154 155 151 150 152 153
> 151 150 152 154 152 154 156 158
> 152 154 156 160 152 154 156 157
> 152 154 164 166 152 154 164 165
> 153 152 154 156 153 152 154 164
> 153 152 154 155 154 164 166 167
> 154 164 166 168 154 156 158 159
> 154 156 160 161 154 156 160 162
> 154 156 160 163 155 154 156 158
> 155 154 156 160 155 154 156 157
> 155 154 164 166 155 154 164 165
> 156 154 164 166 156 154 164 165
> 157 156 154 164 157 156 158 159
> 157 156 160 161 157 156 160 162
> 157 156 160 163 158 156 154 164
> 158 156 160 161 158 156 160 162
> 158 156 160 163 159 158 156 160
> 160 156 154 164 164 166 168 170
> 164 166 168 178 164 166 168 169
> 165 164 166 167 165 164 166 168
> 166 168 170 172 166 168 170 174
> 166 168 170 171 166 168 178 180
> 166 168 178 179 167 166 168 170
> 167 166 168 178 167 166 168 169
> 168 178 180 181 168 178 180 182
> 168 170 172 173 168 170 174 175
> 168 170 174 176 168 170 174 177
> 169 168 170 172 169 168 170 174
> 169 168 170 171 169 168 178 180
> 169 168 178 179 170 168 178 180
> 170 168 178 179 171 170 168 178
> 171 170 172 173 171 170 174 175
> 171 170 174 176 171 170 174 177
> 172 170 168 178 172 170 174 175
> 172 170 174 176 172 170 174 177
> 173 172 170 174 174 170 168 178
> 178 180 182 185 178 180 182 183
> 178 180 182 184 179 178 180 181
> 179 178 180 182 180 182 185 187
> 180 182 185 186 181 180 182 185
> 181 180 182 183 181 180 182 184
> 182 185 187 188 182 185 187 189
> 183 182 185 187 183 182 185 186
> 184 182 185 187 184 182 185 186
> 185 187 189 191 185 187 189 196
> 185 187 189 190 186 185 187 188
> 186 185 187 189 187 189 191 194
> 187 189 191 192 187 189 191 193
> 187 189 196 198 187 189 196 197
> 188 187 189 191 188 187 189 196
> 188 187 189 190 189 196 198 199
> 189 196 198 200 189 191 194 195
> 190 189 191 194 190 189 191 192
> 190 189 191 193 190 189 196 198
> 190 189 196 197 191 189 196 198
> 191 189 196 197 192 191 189 196
> 192 191 194 195 193 191 189 196
> 193 191 194 195 194 191 189 196
> 196 198 200 202 196 198 200 210
> 196 198 200 201 197 196 198 199
> 197 196 198 200 198 200 202 204
> 198 200 202 206 198 200 202 203
> 198 200 210 212 198 200 210 211
> 199 198 200 202 199 198 200 210
> 199 198 200 201 200 210 212 213
> 200 210 212 214 200 202 204 205
> 200 202 206 207 200 202 206 208
> 200 202 206 209 201 200 202 204
> 201 200 202 206 201 200 202 203
> 201 200 210 212 201 200 210 211
> 202 200 210 212 202 200 210 211
> 203 202 200 210 203 202 204 205
> 203 202 206 207 203 202 206 208
> 203 202 206 209 204 202 200 210
> 204 202 206 207 204 202 206 208
> 204 202 206 209 205 204 202 206
> 206 202 200 210 210 212 214 216
> 210 212 214 221 210 212 214 215
> 211 210 212 213 211 210 212 214
> 212 214 216 219 212 214 216 217
> 212 214 216 218 212 214 221 223
> 212 214 221 222 213 212 214 216
> 213 212 214 221 213 212 214 215
> 214 221 223 224 214 221 223 225
> 214 216 219 220 215 214 216 219
> 215 214 216 217 215 214 216 218
> 215 214 221 223 215 214 221 222
> 216 214 221 223 216 214 221 222
> 217 216 214 221 217 216 219 220
> 218 216 214 221 218 216 219 220
> 219 216 214 221 221 223 225 227
> 221 223 225 235 221 223 225 226
> 222 221 223 224 222 221 223 225
> 223 225 227 230 223 225 227 228
> 223 225 227 229 223 225 235 237
> 223 225 235 236 224 223 225 227
> 224 223 225 235 224 223 225 226
> 225 235 237 238 225 235 237 239
> 225 227 230 232 225 227 230 231
> 226 225 227 230 226 225 227 228
> 226 225 227 229 226 225 235 237
> 226 225 235 236 227 230 232 233
> 227 230 232 234 227 225 235 237
> 227 225 235 236 228 227 225 235
> 228 227 230 232 228 227 230 231
> 229 227 225 235 229 227 230 232
> 229 227 230 231 230 227 225 235
> 231 230 232 233 231 230 232 234
> 235 237 239 241 235 237 239 257
> 235 237 239 240 236 235 237 238
> 236 235 237 239 237 239 241 244
> 237 239 241 242 237 239 241 243
> 237 239 257 259 237 239 257 258
> 238 237 239 241 238 237 239 257
> 238 237 239 240 239 257 259 260
> 239 257 259 261 239 241 244 247
> 239 241 244 245 239 241 244 246
> 240 239 241 244 240 239 241 242
> 240 239 241 243 240 239 257 259
> 240 239 257 258 241 244 247 250
> 241 244 247 248 241 244 247 249
> 241 239 257 259 241 239 257 258
> 242 241 239 257 242 241 244 247
> 242 241 244 245 242 241 244 246
> 243 241 239 257 243 241 244 247
> 243 241 244 245 243 241 244 246
> 244 247 250 253 244 247 250 251
> 244 247 250 252 244 241 239 257
> 245 244 247 250 245 244 247 248
> 245 244 247 249 246 244 247 250
> 246 244 247 248 246 244 247 249
> 247 250 253 254 247 250 253 255
> 247 250 253 256 248 247 250 253
> 248 247 250 251 248 247 250 252
> 249 247 250 253 249 247 250 251
> 249 247 250 252 251 250 253 254
> 251 250 253 255 251 250 253 256
> 252 250 253 254 252 250 253 255
> 252 250 253 256 257 259 261 263
> 257 259 261 278 257 259 261 262
> 258 257 259 260 258 257 259 261
> 259 261 263 266 259 261 263 264
> 259 261 263 265 259 261 278 280
> 259 261 278 279 260 259 261 263
> 260 259 261 278 260 259 261 262
> 261 278 280 281 261 278 280 282
> 261 263 266 274 261 263 266 267
> 262 261 263 266 262 261 263 264
> 262 261 263 265 262 261 278 280
> 262 261 278 279 263 266 274 275
> 263 266 274 276 263 266 267 269
> 263 266 267 268 263 261 278 280
> 263 261 278 279 264 263 261 278
> 264 263 266 274 264 263 266 267
> 265 263 261 278 265 263 266 274
> 265 263 266 267 266 274 276 271
> 266 274 276 277 266 267 269 270
> 266 267 269 271 266 263 261 278
> 267 269 271 276 267 269 271 272
> 267 266 274 275 267 266 274 276
> 268 267 269 270 268 267 269 271
> 268 267 266 274 269 271 276 277
> 269 271 276 274 269 271 272 273
> 269 267 266 274 270 269 271 276
> 270 269 271 272 271 276 274 275
> 272 271 276 277 272 271 276 274
> 273 272 271 276 275 274 276 277
> 278 280 282 284 278 280 282 302
> 278 280 282 283 279 278 280 281
> 279 278 280 282 280 282 284 287
> 280 282 284 285 280 282 284 286
> 280 282 302 304 280 282 302 303
> 281 280 282 284 281 280 282 302
> 281 280 282 283 282 302 304 305
> 282 302 304 306 282 284 287 290
> 282 284 287 288 282 284 287 289
> 283 282 284 287 283 282 284 285
> 283 282 284 286 283 282 302 304
> 283 282 302 303 284 287 290 293
> 284 287 290 291 284 287 290 292
> 284 282 302 304 284 282 302 303
> 285 284 282 302 285 284 287 290
> 285 284 287 288 285 284 287 289
> 286 284 282 302 286 284 287 290
> 286 284 287 288 286 284 287 289
> 287 290 293 295 287 290 293 294
> 287 284 282 302 288 287 290 293
> 288 287 290 291 288 287 290 292
> 289 287 290 293 289 287 290 291
> 289 287 290 292 290 293 295 299
> 290 293 295 296 291 290 293 295
> 291 290 293 294 292 290 293 295
> 292 290 293 294 293 295 299 300
> 293 295 299 301 293 295 296 297
> 293 295 296 298 294 293 295 299
> 294 293 295 296 296 295 299 300
> 296 295 299 301 297 296 295 299
> 298 296 295 299 302 304 306 308
> 302 304 306 318 302 304 306 307
> 303 302 304 305 303 302 304 306
> 304 306 308 310 304 306 308 314
> 304 306 308 309 304 306 318 320
> 304 306 318 319 305 304 306 308
> 305 304 306 318 305 304 306 307
> 306 318 320 321 306 318 320 322
> 306 308 310 311 306 308 310 312
> 306 308 310 313 306 308 314 315
> 306 308 314 316 306 308 314 317
> 307 306 308 310 307 306 308 314
> 307 306 308 309 307 306 318 320
> 307 306 318 319 308 306 318 320
> 308 306 318 319 309 308 306 318
> 309 308 310 311 309 308 310 312
> 309 308 310 313 309 308 314 315
> 309 308 314 316 309 308 314 317
> 310 308 306 318 310 308 314 315
> 310 308 314 316 310 308 314 317
> 311 310 308 314 312 310 308 314
> 313 310 308 314 314 308 306 318
> 318 320 322 324 318 320 322 329
> 318 320 322 323 319 318 320 321
> 319 318 320 322 320 322 324 327
> 320 322 324 325 320 322 324 326
> 320 322 329 331 320 322 329 330
> 321 320 322 324 321 320 322 329
> 321 320 322 323 322 329 331 332
> 322 329 331 333 322 324 327 328
> 323 322 324 327 323 322 324 325
> 323 322 324 326 323 322 329 331
> 323 322 329 330 324 322 329 331
> 324 322 329 330 325 324 322 329
> 325 324 327 328 326 324 322 329
> 326 324 327 328 327 324 322 329
> 329 331 333 335 329 331 333 343
> 329 331 333 334 330 329 331 332
> 330 329 331 333 331 333 335 337
> 331 333 335 339 331 333 335 336
> 331 333 343 345 331 333 343 344
> 332 331 333 335 332 331 333 343
> 332 331 333 334 333 343 345 346
> 333 343 345 347 333 335 337 338
> 333 335 339 340 333 335 339 341
> 333 335 339 342 334 333 335 337
> 334 333 335 339 334 333 335 336
> 334 333 343 345 334 333 343 344
> 335 333 343 345 335 333 343 344
> 336 335 333 343 336 335 337 338
> 336 335 339 340 336 335 339 341
> 336 335 339 342 337 335 333 343
> 337 335 339 340 337 335 339 341
> 337 335 339 342 338 337 335 339
> 339 335 333 343 343 345 347 349
> 343 345 347 365 343 345 347 348
> 344 343 345 346 344 343 345 347
> 345 347 349 352 345 347 349 350
> 345 347 349 351 345 347 365 367
> 345 347 365 366 346 345 347 349
> 346 345 347 365 346 345 347 348
> 347 365 367 368 347 365 367 369
> 347 349 352 355 347 349 352 353
> 347 349 352 354 348 347 349 352
> 348 347 349 350 348 347 349 351
> 348 347 365 367 348 347 365 366
> 349 352 355 358 349 352 355 356
> 349 352 355 357 349 347 365 367
> 349 347 365 366 350 349 347 365
> 350 349 352 355 350 349 352 353
> 350 349 352 354 351 349 347 365
> 351 349 352 355 351 349 352 353
> 351 349 352 354 352 355 358 361
> 352 355 358 359 352 355 358 360
> 352 349 347 365 353 352 355 358
> 353 352 355 356 353 352 355 357
> 354 352 355 358 354 352 355 356
> 354 352 355 357 355 358 361 362
> 355 358 361 363 355 358 361 364
> 356 355 358 361 356 355 358 359
> 356 355 358 360 357 355 358 361
> 357 355 358 359 357 355 358 360
> 359 358 361 362 359 358 361 363
> 359 358 361 364 360 358 361 362
> 360 358 361 363 360 358 361 364
> 365 367 369 371 365 367 369 377
> 365 367 369 370 366 365 367 368
> 366 365 367 369 367 369 371 374
> 367 369 371 372 367 369 371 373
> 367 369 377 379 367 369 377 378
> 368 367 369 371 368 367 369 377
> 368 367 369 370 369 377 379 380
> 369 377 379 381 369 371 374 376
> 369 371 374 375 370 369 371 374
> 370 369 371 372 370 369 371 373
> 370 369 377 379 370 369 377 378
> 371 369 377 379 371 369 377 378
> 372 371 369 377 372 371 374 376
> 372 371 374 375 373 371 369 377
> 373 371 374 376 373 371 374 375
> 374 371 369 377 377 379 381 384
> 377 379 381 382 377 379 381 383
> 378 377 379 380 378 377 379 381
> 379 381 384 386 379 381 384 385
> 380 379 381 384 380 379 381 382
> 380 379 381 383 381 384 386 387
> 381 384 386 388 382 381 384 386
> 382 381 384 385 383 381 384 386
> 383 381 384 385 384 386 388 390
> 384 386 388 395 384 386 388 389
> 385 384 386 387 385 384 386 388
> 386 388 390 393 386 388 390 391
> 386 388 390 392 386 388 395 397
> 386 388 395 396 387 386 388 390
> 387 386 388 395 387 386 388 389
> 388 395 397 398 388 395 397 399
> 388 390 393 394 389 388 390 393
> 389 388 390 391 389 388 390 392
> 389 388 395 397 389 388 395 396
> 390 388 395 397 390 388 395 396
> 391 390 388 395 391 390 393 394
> 392 390 388 395 392 390 393 394
> 393 390 388 395 395 397 399 401
> 395 397 399 411 395 397 399 400
> 396 395 397 398 396 395 397 399
> 397 399 401 403 397 399 401 407
> 397 399 401 402 397 399 411 413
> 397 399 411 412 398 397 399 401
> 398 397 399 411 398 397 399 400
> 399 411 413 414 399 411 413 415
> 399 401 403 404 399 401 403 405
> 399 401 403 406 399 401 407 408
> 399 401 407 409 399 401 407 410
> 400 399 401 403 400 399 401 407
> 400 399 401 402 400 399 411 413
> 400 399 411 412 401 399 411 413
> 401 399 411 412 402 401 399 411
> 402 401 403 404 402 401 403 405
> 402 401 403 406 402 401 407 408
> 402 401 407 409 402 401 407 410
> 403 401 399 411 403 401 407 408
> 403 401 407 409 403 401 407 410
> 404 403 401 407 405 403 401 407
> 406 403 401 407 407 401 399 411
> 411 413 415 417 411 413 415 430
> 411 413 415 416 412 411 413 414
> 412 411 413 415 413 415 417 420
> 413 415 417 418 413 415 417 419
> 413 415 430 434 413 415 430 431
> 414 413 415 417 414 413 415 430
> 414 413 415 416 415 430 434 435
> 415 430 434 436 415 417 420 422
> 415 417 420 426 415 417 420 421
> 416 415 417 420 416 415 417 418
> 416 415 417 419 416 415 430 434
> 416 415 430 431 417 420 422 423
> 417 420 422 424 417 420 422 425
> 417 420 426 427 417 420 426 428
> 417 420 426 429 417 415 430 434
> 417 415 430 431 418 417 415 430
> 418 417 420 422 418 417 420 426
> 418 417 420 421 419 417 415 430
> 419 417 420 422 419 417 420 426
> 419 417 420 421 420 417 415 430
> 421 420 422 423 421 420 422 424
> 421 420 422 425 421 420 426 427
> 421 420 426 428 421 420 426 429
> 422 420 426 427 422 420 426 428
> 422 420 426 429 423 422 420 426
> 424 422 420 426 425 422 420 426
> 430 434 436 438 430 434 436 432
> 430 434 436 437 431 430 434 435
> 431 430 434 436 432 436 438 441
> 432 436 438 439 432 436 438 440
> 432 436 434 435 433 432 436 438
> 433 432 436 434 433 432 436 437
> 1 432 436 438 1 432 436 434
> 1 432 436 437 434 436 438 441
> 434 436 438 439 434 436 438 440
> 435 434 436 438 435 434 436 437
> 436 438 441 443 436 438 441 442
> 437 436 438 441 437 436 438 439
> 437 436 438 440 438 441 443 444
> 438 441 443 445 439 438 441 443
> 439 438 441 442 440 438 441 443
> 440 438 441 442 442 441 443 444
> 442 441 443 445
>
> 72 !NIMPHI: impropers
> 12 5 14 13 14 12 16 15
> 19 16 21 20 21 19 23 22
> 31 28 33 32 34 23 36 35
> 36 34 38 37 48 38 50 49
> 50 48 52 51 59 52 61 60
> 61 59 63 62 78 63 80 79
> 80 78 82 81 97 82 99 98
> 99 97 101 100 104 101 106 105
> 106 104 108 107 118 108 120 119
> 120 118 122 121 129 122 131 130
> 131 129 133 132 150 133 152 151
> 152 150 154 153 164 154 166 165
> 166 164 168 167 178 168 180 179
> 180 178 182 181 185 182 187 186
> 187 185 189 188 196 189 198 197
> 198 196 200 199 210 200 212 211
> 212 210 214 213 221 214 223 222
> 223 221 225 224 230 232 227 231
> 230 227 232 231 232 230 233 234
> 232 230 234 233 235 225 237 236
> 237 235 239 238 257 239 259 258
> 259 257 261 260 278 261 280 279
> 280 278 282 281 295 296 299 293
> 302 282 304 303 304 302 306 305
> 318 306 320 319 320 318 322 321
> 329 322 331 330 331 329 333 332
> 343 333 345 344 345 343 347 346
> 365 347 367 366 367 365 369 368
> 374 371 376 375 377 369 379 378
> 379 377 381 380 384 381 386 385
> 386 384 388 387 395 388 397 396
> 397 395 399 398 411 399 413 412
> 413 411 415 414 430 415 434 431
> 432 436 1 433 434 430 436 435
> 441 443 438 442 441 438 443 442
> 443 441 444 445 443 441 445 444
>
> 0 !NDON: donors
>
>
> 0 !NACC: acceptors
>
>
> 0 !NNB
>
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0
>
> 1 0 !NGRP
> 0 0 0
>

> CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
> ATOM 1 N CYS 2 1 5.451 2.727 -3.133 1.00 0.00 2B38
> ATOM 2 HT1 CYS 2 1 6.296 2.192 -2.766 1.00 0.00 2B38
> ATOM 3 HT2 CYS 2 1 5.318 3.721 -2.799 1.00 0.00 2B38
> ATOM 4 HT3 CYS 2 1 4.938 2.501 -4.051 1.00 0.00 2B38
> ATOM 5 CA CYS 2 1 4.450 1.860 -2.293 1.00 0.00 2B38
> ATOM 6 HA CYS 2 1 4.406 0.918 -2.824 1.00 0.00 2B38
> ATOM 7 CB CYS 2 1 5.028 1.547 -0.893 1.00 0.00 2B38
> ATOM 8 HB1 CYS 2 1 6.121 1.354 -0.965 1.00 0.00 2B38
> ATOM 9 HB2 CYS 2 1 4.905 2.439 -0.235 1.00 0.00 2B38
> ATOM 10 SG CYS 2 1 4.217 0.075 -0.167 1.00 0.00 2B38
> ATOM 11 HG1 CYS 2 1 4.343 0.432 1.111 1.00 0.00 2B38
> ATOM 12 C CYS 2 1 3.010 2.305 -2.150 1.00 0.00 2B38
> ATOM 13 O CYS 2 1 2.679 3.086 -1.270 1.00 0.00 2B38
> ATOM 14 N GLY 2 2 2.103 1.762 -2.983 1.00 0.00 2B38
> ATOM 15 HN GLY 2 2 2.350 1.194 -3.766 1.00 0.00 2B38
> ATOM 16 CA GLY 2 2 0.697 2.086 -2.858 1.00 0.00 2B38
> ATOM 17 HA1 GLY 2 2 0.378 1.933 -1.839 1.00 0.00 2B38
> ATOM 18 HA2 GLY 2 2 0.537 3.092 -3.205 1.00 0.00 2B38
> ATOM 19 C GLY 2 2 -0.122 1.192 -3.718 1.00 0.00 2B38
> ATOM 20 O GLY 2 2 -0.869 1.651 -4.573 1.00 0.00 2B38
> ATOM 21 N GLU 2 3 -0.009 -0.123 -3.478 1.00 0.00 2B38
> ATOM 22 HN GLU 2 3 0.599 -0.466 -2.777 1.00 0.00 2B38
> ATOM 23 CA GLU 2 3 -0.872 -1.118 -4.080 1.00 0.00 2B38
> ATOM 24 HA GLU 2 3 -1.114 -0.819 -5.094 1.00 0.00 2B38
> ATOM 25 CB GLU 2 3 -0.147 -2.496 -4.116 1.00 0.00 2B38
> ATOM 26 HB1 GLU 2 3 0.768 -2.362 -4.738 1.00 0.00 2B38
> ATOM 27 HB2 GLU 2 3 0.173 -2.777 -3.091 1.00 0.00 2B38
> ATOM 28 CG GLU 2 3 -0.935 -3.685 -4.731 1.00 0.00 2B38
> ATOM 29 HG1 GLU 2 3 -0.256 -4.535 -4.942 1.00 0.00 2B38
> ATOM 30 HG2 GLU 2 3 -1.724 -4.031 -4.032 1.00 0.00 2B38
> ATOM 31 CD GLU 2 3 -1.609 -3.293 -6.042 1.00 0.00 2B38
> ATOM 32 OE1 GLU 2 3 -2.871 -3.251 -6.053 1.00 0.00 2B38
> ATOM 33 OE2 GLU 2 3 -0.875 -2.954 -6.996 1.00 0.00 2B38
> ATOM 34 C GLU 2 3 -2.172 -1.166 -3.289 1.00 0.00 2B38
> ATOM 35 O GLU 2 3 -2.266 -0.658 -2.173 1.00 0.00 2B38
> ATOM 36 N THR 2 4 -3.227 -1.754 -3.852 1.00 0.00 2B38
> ATOM 37 HN THR 2 4 -3.104 -2.215 -4.750 1.00 0.00 2B38
> ATOM 38 CA THR 2 4 -4.524 -1.916 -3.238 1.00 0.00 2B38
> ATOM 39 HA THR 2 4 -4.788 -0.979 -2.771 1.00 0.00 2B38
> ATOM 40 CB THR 2 4 -5.607 -2.245 -4.265 1.00 0.00 2B38
> ATOM 41 HB THR 2 4 -6.593 -2.340 -3.754 1.00 0.00 2B38
> ATOM 42 OG1 THR 2 4 -5.357 -3.451 -4.977 1.00 0.00 2B38
> ATOM 43 HG1 THR 2 4 -4.489 -3.361 -5.439 1.00 0.00 2B38
> ATOM 44 CG2 THR 2 4 -5.701 -1.121 -5.306 1.00 0.00 2B38
> ATOM 45 HG21 THR 2 4 -5.890 -0.143 -4.819 1.00 0.00 2B38
> ATOM 46 HG22 THR 2 4 -6.527 -1.334 -6.018 1.00 0.00 2B38
> ATOM 47 HG23 THR 2 4 -4.760 -1.052 -5.895 1.00 0.00 2B38
> ATOM 48 C THR 2 4 -4.495 -2.979 -2.151 1.00 0.00 2B38
> ATOM 49 O THR 2 4 -4.048 -4.110 -2.331 1.00 0.00 2B38
> ATOM 50 N CYS 2 5 -4.986 -2.668 -0.934 1.00 0.00 2B38
> ATOM 51 HN CYS 2 5 -5.345 -1.750 -0.737 1.00 0.00 2B38
> ATOM 52 CA CYS 2 5 -4.978 -3.637 0.152 1.00 0.00 2B38
> ATOM 53 HA CYS 2 5 -4.103 -4.268 0.057 1.00 0.00 2B38
> ATOM 54 CB CYS 2 5 -4.916 -2.985 1.558 1.00 0.00 2B38
> ATOM 55 HB1 CYS 2 5 -5.825 -2.373 1.717 1.00 0.00 2B38
> ATOM 56 HB2 CYS 2 5 -4.913 -3.784 2.332 1.00 0.00 2B38
> ATOM 57 SG CYS 2 5 -3.454 -1.933 1.793 1.00 0.00 2B38
> ATOM 58 HG1 CYS 2 5 -2.541 -2.870 1.562 1.00 0.00 2B38
> ATOM 59 C CYS 2 5 -6.195 -4.546 0.071 1.00 0.00 2B38
> ATOM 60 O CYS 2 5 -7.003 -4.649 0.998 1.00 0.00 2B38
> ATOM 61 N LEU 2 6 -6.353 -5.271 -1.054 1.00 0.00 2B38
> ATOM 62 HN LEU 2 6 -5.702 -5.125 -1.809 1.00 0.00 2B38
> ATOM 63 CA LEU 2 6 -7.415 -6.235 -1.272 1.00 0.00 2B38
> ATOM 64 HA LEU 2 6 -8.358 -5.760 -1.051 1.00 0.00 2B38
> ATOM 65 CB LEU 2 6 -7.434 -6.752 -2.729 1.00 0.00 2B38
> ATOM 66 HB1 LEU 2 6 -6.438 -7.179 -2.985 1.00 0.00 2B38
> ATOM 67 HB2 LEU 2 6 -8.186 -7.565 -2.834 1.00 0.00 2B38
> ATOM 68 CG LEU 2 6 -7.767 -5.669 -3.775 1.00 0.00 2B38
> ATOM 69 HG LEU 2 6 -7.020 -4.846 -3.676 1.00 0.00 2B38
> ATOM 70 CD1 LEU 2 6 -7.623 -6.236 -5.195 1.00 0.00 2B38
> ATOM 71 HD11 LEU 2 6 -6.592 -6.618 -5.355 1.00 0.00 2B38
> ATOM 72 HD12 LEU 2 6 -7.806 -5.438 -5.946 1.00 0.00 2B38
> ATOM 73 HD13 LEU 2 6 -8.343 -7.062 -5.369 1.00 0.00 2B38
> ATOM 74 CD2 LEU 2 6 -9.169 -5.065 -3.592 1.00 0.00 2B38
> ATOM 75 HD21 LEU 2 6 -9.364 -4.329 -4.403 1.00 0.00 2B38
> ATOM 76 HD22 LEU 2 6 -9.259 -4.537 -2.622 1.00 0.00 2B38
> ATOM 77 HD23 LEU 2 6 -9.942 -5.860 -3.653 1.00 0.00 2B38
> ATOM 78 C LEU 2 6 -7.275 -7.396 -0.311 1.00 0.00 2B38
> ATOM 79 O LEU 2 6 -8.181 -7.682 0.468 1.00 0.00 2B38
> ATOM 80 N LEU 2 7 -6.080 -8.012 -0.280 1.00 0.00 2B38
> ATOM 81 HN LEU 2 7 -5.375 -7.755 -0.936 1.00 0.00 2B38
> ATOM 82 CA LEU 2 7 -5.715 -9.076 0.637 1.00 0.00 2B38
> ATOM 83 HA LEU 2 7 -6.541 -9.770 0.710 1.00 0.00 2B38
> ATOM 84 CB LEU 2 7 -4.466 -9.814 0.096 1.00 0.00 2B38
> ATOM 85 HB1 LEU 2 7 -3.598 -9.116 0.107 1.00 0.00 2B38
> ATOM 86 HB2 LEU 2 7 -4.222 -10.662 0.774 1.00 0.00 2B38
> ATOM 87 CG LEU 2 7 -4.604 -10.381 -1.335 1.00 0.00 2B38
> ATOM 88 HG LEU 2 7 -4.839 -9.545 -2.036 1.00 0.00 2B38
> ATOM 89 CD1 LEU 2 7 -3.272 -10.994 -1.791 1.00 0.00 2B38
> ATOM 90 HD11 LEU 2 7 -3.353 -11.369 -2.834 1.00 0.00 2B38
> ATOM 91 HD12 LEU 2 7 -2.990 -11.847 -1.137 1.00 0.00 2B38
> ATOM 92 HD13 LEU 2 7 -2.457 -10.240 -1.754 1.00 0.00 2B38
> ATOM 93 CD2 LEU 2 7 -5.725 -11.425 -1.446 1.00 0.00 2B38
> ATOM 94 HD21 LEU 2 7 -6.715 -10.981 -1.214 1.00 0.00 2B38
> ATOM 95 HD22 LEU 2 7 -5.539 -12.268 -0.746 1.00 0.00 2B38
> ATOM 96 HD23 LEU 2 7 -5.764 -11.835 -2.478 1.00 0.00 2B38
> ATOM 97 C LEU 2 7 -5.415 -8.590 2.057 1.00 0.00 2B38
> ATOM 98 O LEU 2 7 -5.017 -9.363 2.924 1.00 0.00 2B38
> ATOM 99 N GLY 2 8 -5.604 -7.283 2.345 1.00 0.00 2B38
> ATOM 100 HN GLY 2 8 -5.931 -6.678 1.625 1.00 0.00 2B38
> ATOM 101 CA GLY 2 8 -5.461 -6.718 3.682 1.00 0.00 2B38
> ATOM 102 HA1 GLY 2 8 -6.040 -5.808 3.711 1.00 0.00 2B38
> ATOM 103 HA2 GLY 2 8 -5.789 -7.446 4.412 1.00 0.00 2B38
> ATOM 104 C GLY 2 8 -4.050 -6.339 4.028 1.00 0.00 2B38
> ATOM 105 O GLY 2 8 -3.730 -5.165 4.193 1.00 0.00 2B38
> ATOM 106 N THR 2 9 -3.179 -7.345 4.178 1.00 0.00 2B38
> ATOM 107 HN THR 2 9 -3.499 -8.283 4.028 1.00 0.00 2B38
> ATOM 108 CA THR 2 9 -1.796 -7.197 4.610 1.00 0.00 2B38
> ATOM 109 HA THR 2 9 -1.743 -6.373 5.307 1.00 0.00 2B38
> ATOM 110 CB THR 2 9 -1.282 -8.463 5.296 1.00 0.00 2B38
> ATOM 111 HB THR 2 9 -1.228 -9.295 4.553 1.00 0.00 2B38
> ATOM 112 OG1 THR 2 9 -2.181 -8.865 6.317 1.00 0.00 2B38
> ATOM 113 HG1 THR 2 9 -1.989 -8.316 7.081 1.00 0.00 2B38
> ATOM 114 CG2 THR 2 9 0.084 -8.286 5.975 1.00 0.00 2B38
> ATOM 115 HG21 THR 2 9 0.077 -7.428 6.678 1.00 0.00 2B38
> ATOM 116 HG22 THR 2 9 0.888 -8.131 5.224 1.00 0.00 2B38
> ATOM 117 HG23 THR 2 9 0.345 -9.206 6.544 1.00 0.00 2B38
> ATOM 118 C THR 2 9 -0.880 -6.881 3.443 1.00 0.00 2B38
> ATOM 119 O THR 2 9 -1.079 -7.337 2.319 1.00 0.00 2B38
> ATOM 120 N CYS 2 10 0.182 -6.085 3.676 1.00 0.00 2B38
> ATOM 121 HN CYS 2 10 0.315 -5.649 4.560 1.00 0.00 2B38
> ATOM 122 CA CYS 2 10 1.211 -5.829 2.686 1.00 0.00 2B38
> ATOM 123 HA CYS 2 10 0.730 -5.582 1.748 1.00 0.00 2B38
> ATOM 124 CB CYS 2 10 2.131 -4.659 3.106 1.00 0.00 2B38
> ATOM 125 HB1 CYS 2 10 2.567 -4.883 4.106 1.00 0.00 2B38
> ATOM 126 HB2 CYS 2 10 2.979 -4.575 2.390 1.00 0.00 2B38
> ATOM 127 SG CYS 2 10 1.229 -3.088 3.154 1.00 0.00 2B38
> ATOM 128 HG1 CYS 2 10 2.129 -2.393 3.839 1.00 0.00 2B38
> ATOM 129 C CYS 2 10 2.117 -7.024 2.447 1.00 0.00 2B38
> ATOM 130 O CYS 2 10 2.906 -7.411 3.303 1.00 0.00 2B38
> ATOM 131 N TYR 2 11 2.045 -7.604 1.235 1.00 0.00 2B38
> ATOM 132 HN TYR 2 11 1.301 -7.368 0.620 1.00 0.00 2B38
> ATOM 133 CA TYR 2 11 2.962 -8.632 0.768 1.00 0.00 2B38
> ATOM 134 HA TYR 2 11 3.177 -9.313 1.583 1.00 0.00 2B38
> ATOM 135 CB TYR 2 11 2.352 -9.414 -0.427 1.00 0.00 2B38
> ATOM 136 HB1 TYR 2 11 1.902 -8.725 -1.172 1.00 0.00 2B38
> ATOM 137 HB2 TYR 2 11 3.133 -10.022 -0.933 1.00 0.00 2B38
> ATOM 138 CG TYR 2 11 1.286 -10.357 0.073 1.00 0.00 2B38
> ATOM 139 CD1 TYR 2 11 0.014 -9.891 0.455 1.00 0.00 2B38
> ATOM 140 HD1 TYR 2 11 -0.233 -8.845 0.360 1.00 0.00 2B38
> ATOM 141 CE1 TYR 2 11 -0.935 -10.766 1.001 1.00 0.00 2B38
> ATOM 142 HE1 TYR 2 11 -1.888 -10.381 1.326 1.00 0.00 2B38
> ATOM 143 CZ TYR 2 11 -0.639 -12.127 1.125 1.00 0.00 2B38
> ATOM 144 OH TYR 2 11 -1.589 -13.012 1.667 1.00 0.00 2B38
> ATOM 145 HH TYR 2 11 -2.343 -12.494 1.954 1.00 0.00 2B38
> ATOM 146 CD2 TYR 2 11 1.568 -11.728 0.203 1.00 0.00 2B38
> ATOM 147 HD2 TYR 2 11 2.538 -12.106 -0.086 1.00 0.00 2B38
> ATOM 148 CE2 TYR 2 11 0.607 -12.611 0.718 1.00 0.00 2B38
> ATOM 149 HE2 TYR 2 11 0.830 -13.663 0.818 1.00 0.00 2B38
> ATOM 150 C TYR 2 11 4.296 -8.011 0.373 1.00 0.00 2B38
> ATOM 151 O TYR 2 11 5.361 -8.602 0.538 1.00 0.00 2B38
> ATOM 152 N THR 2 12 4.272 -6.756 -0.123 1.00 0.00 2B38
> ATOM 153 HN THR 2 12 3.409 -6.325 -0.359 1.00 0.00 2B38
> ATOM 154 CA THR 2 12 5.458 -5.942 -0.366 1.00 0.00 2B38
> ATOM 155 HA THR 2 12 6.100 -6.505 -1.028 1.00 0.00 2B38
> ATOM 156 CB THR 2 12 5.135 -4.601 -1.014 1.00 0.00 2B38
> ATOM 157 HB THR 2 12 4.665 -3.912 -0.274 1.00 0.00 2B38
> ATOM 158 OG1 THR 2 12 4.219 -4.798 -2.080 1.00 0.00 2B38
> ATOM 159 HG1 THR 2 12 4.179 -3.977 -2.579 1.00 0.00 2B38
> ATOM 160 CG2 THR 2 12 6.398 -3.970 -1.616 1.00 0.00 2B38
> ATOM 161 HG21 THR 2 12 7.159 -3.773 -0.834 1.00 0.00 2B38
> ATOM 162 HG22 THR 2 12 6.154 -3.005 -2.109 1.00 0.00 2B38
> ATOM 163 HG23 THR 2 12 6.841 -4.648 -2.378 1.00 0.00 2B38
> ATOM 164 C THR 2 12 6.207 -5.668 0.926 1.00 0.00 2B38
> ATOM 165 O THR 2 12 5.658 -5.135 1.888 1.00 0.00 2B38
> ATOM 166 N THR 2 13 7.492 -6.056 1.002 1.00 0.00 2B38
> ATOM 167 HN THR 2 13 7.981 -6.415 0.212 1.00 0.00 2B38
> ATOM 168 CA THR 2 13 8.193 -6.232 2.268 1.00 0.00 2B38
> ATOM 169 HA THR 2 13 7.537 -6.821 2.893 1.00 0.00 2B38
> ATOM 170 CB THR 2 13 9.478 -7.042 2.128 1.00 0.00 2B38
> ATOM 171 HB THR 2 13 10.025 -7.090 3.100 1.00 0.00 2B38
> ATOM 172 OG1 THR 2 13 10.323 -6.498 1.124 1.00 0.00 2B38
> ATOM 173 HG1 THR 2 13 11.072 -7.098 1.047 1.00 0.00 2B38
> ATOM 174 CG2 THR 2 13 9.120 -8.468 1.687 1.00 0.00 2B38
> ATOM 175 HG21 THR 2 13 10.030 -9.100 1.618 1.00 0.00 2B38
> ATOM 176 HG22 THR 2 13 8.622 -8.470 0.693 1.00 0.00 2B38
> ATOM 177 HG23 THR 2 13 8.426 -8.940 2.415 1.00 0.00 2B38
> ATOM 178 C THR 2 13 8.480 -4.954 3.045 1.00 0.00 2B38
> ATOM 179 O THR 2 13 8.983 -3.950 2.534 1.00 0.00 2B38
> ATOM 180 N GLY 2 14 8.123 -4.964 4.352 1.00 0.00 2B38
> ATOM 181 HN GLY 2 14 7.682 -5.780 4.721 1.00 0.00 2B38
> ATOM 182 CA GLY 2 14 8.321 -3.855 5.285 1.00 0.00 2B38
> ATOM 183 HA1 GLY 2 14 7.967 -4.170 6.256 1.00 0.00 2B38
> ATOM 184 HA2 GLY 2 14 9.370 -3.597 5.286 1.00 0.00 2B38
> ATOM 185 C GLY 2 14 7.553 -2.616 4.913 1.00 0.00 2B38
> ATOM 186 O GLY 2 14 8.142 -1.560 4.681 1.00 0.00 2B38
> ATOM 187 N CYS 2 15 6.222 -2.734 4.798 1.00 0.00 2B38
> ATOM 188 HN CYS 2 15 5.758 -3.585 5.029 1.00 0.00 2B38
> ATOM 189 CA CYS 2 15 5.358 -1.678 4.309 1.00 0.00 2B38
> ATOM 190 HA CYS 2 15 5.856 -0.720 4.383 1.00 0.00 2B38
> ATOM 191 CB CYS 2 15 4.928 -1.946 2.845 1.00 0.00 2B38
> ATOM 192 HB1 CYS 2 15 4.377 -2.909 2.804 1.00 0.00 2B38
> ATOM 193 HB2 CYS 2 15 4.224 -1.154 2.513 1.00 0.00 2B38
> ATOM 194 SG CYS 2 15 6.347 -2.031 1.702 1.00 0.00 2B38
> ATOM 195 HG1 CYS 2 15 6.627 -3.302 1.991 1.00 0.00 2B38
> ATOM 196 C CYS 2 15 4.125 -1.605 5.186 1.00 0.00 2B38
> ATOM 197 O CYS 2 15 3.819 -2.539 5.922 1.00 0.00 2B38
> ATOM 198 N THR 2 16 3.386 -0.484 5.135 1.00 0.00 2B38
> ATOM 199 HN THR 2 16 3.584 0.242 4.468 1.00 0.00 2B38
> ATOM 200 CA THR 2 16 2.232 -0.212 5.985 1.00 0.00 2B38
> ATOM 201 HA THR 2 16 2.069 -1.043 6.657 1.00 0.00 2B38
> ATOM 202 CB THR 2 16 2.392 1.060 6.822 1.00 0.00 2B38
> ATOM 203 HB THR 2 16 1.455 1.282 7.386 1.00 0.00 2B38
> ATOM 204 OG1 THR 2 16 2.747 2.185 6.025 1.00 0.00 2B38
> ATOM 205 HG1 THR 2 16 3.031 2.862 6.653 1.00 0.00 2B38
> ATOM 206 CG2 THR 2 16 3.537 0.856 7.822 1.00 0.00 2B38
> ATOM 207 HG21 THR 2 16 4.503 0.709 7.294 1.00 0.00 2B38
> ATOM 208 HG22 THR 2 16 3.346 -0.038 8.453 1.00 0.00 2B38
> ATOM 209 HG23 THR 2 16 3.638 1.737 8.491 1.00 0.00 2B38
> ATOM 210 C THR 2 16 0.985 -0.093 5.134 1.00 0.00 2B38
> ATOM 211 O THR 2 16 1.061 0.022 3.915 1.00 0.00 2B38
> ATOM 212 N CYS 2 17 -0.213 -0.134 5.749 1.00 0.00 2B38
> ATOM 213 HN CYS 2 17 -0.293 -0.245 6.734 1.00 0.00 2B38
> ATOM 214 CA CYS 2 17 -1.476 0.025 5.044 1.00 0.00 2B38
> ATOM 215 HA CYS 2 17 -1.317 0.031 3.975 1.00 0.00 2B38
> ATOM 216 CB CYS 2 17 -2.486 -1.104 5.389 1.00 0.00 2B38
> ATOM 217 HB1 CYS 2 17 -2.792 -1.012 6.454 1.00 0.00 2B38
> ATOM 218 HB2 CYS 2 17 -3.397 -0.966 4.766 1.00 0.00 2B38
> ATOM 219 SG CYS 2 17 -1.787 -2.768 5.104 1.00 0.00 2B38
> ATOM 220 HG1 CYS 2 17 -2.933 -3.426 4.938 1.00 0.00 2B38
> ATOM 221 C CYS 2 17 -2.079 1.359 5.438 1.00 0.00 2B38
> ATOM 222 O CYS 2 17 -2.122 1.690 6.621 1.00 0.00 2B38
> ATOM 223 N ASN 2 18 -2.551 2.175 4.472 1.00 0.00 2B38
> ATOM 224 HN ASN 2 18 -2.545 1.901 3.503 1.00 0.00 2B38
> ATOM 225 CA ASN 2 18 -3.087 3.492 4.761 1.00 0.00 2B38
> ATOM 226 HA ASN 2 18 -2.751 3.772 5.751 1.00 0.00 2B38
> ATOM 227 CB ASN 2 18 -2.481 4.593 3.825 1.00 0.00 2B38
> ATOM 228 HB1 ASN 2 18 -2.589 5.584 4.311 1.00 0.00 2B38
> ATOM 229 HB2 ASN 2 18 -1.393 4.393 3.726 1.00 0.00 2B38
> ATOM 230 CG ASN 2 18 -3.109 4.719 2.434 1.00 0.00 2B38
> ATOM 231 OD1 ASN 2 18 -4.307 4.994 2.316 1.00 0.00 2B38
> ATOM 232 ND2 ASN 2 18 -2.310 4.587 1.355 1.00 0.00 2B38
> ATOM 233 HD21 ASN 2 18 -1.389 4.203 1.439 1.00 0.00 2B38
> ATOM 234 HD22 ASN 2 18 -2.708 4.729 0.455 1.00 0.00 2B38
> ATOM 235 C ASN 2 18 -4.616 3.503 4.845 1.00 0.00 2B38
> ATOM 236 O ASN 2 18 -5.313 2.531 4.550 1.00 0.00 2B38
> ATOM 237 N LYS 2 19 -5.185 4.661 5.245 1.00 0.00 2B38
> ATOM 238 HN LYS 2 19 -4.593 5.440 5.422 1.00 0.00 2B38
> ATOM 239 CA LYS 2 19 -6.598 4.871 5.508 1.00 0.00 2B38
> ATOM 240 HA LYS 2 19 -6.888 4.151 6.262 1.00 0.00 2B38
> ATOM 241 CB LYS 2 19 -6.766 6.305 6.097 1.00 0.00 2B38
> ATOM 242 HB1 LYS 2 19 -6.084 6.366 6.979 1.00 0.00 2B38
> ATOM 243 HB2 LYS 2 19 -6.410 7.060 5.363 1.00 0.00 2B38
> ATOM 244 CG LYS 2 19 -8.180 6.682 6.590 1.00 0.00 2B38
> ATOM 245 HG1 LYS 2 19 -8.672 5.755 6.954 1.00 0.00 2B38
> ATOM 246 HG2 LYS 2 19 -8.081 7.362 7.469 1.00 0.00 2B38
> ATOM 247 CD LYS 2 19 -9.022 7.414 5.523 1.00 0.00 2B38
> ATOM 248 HD1 LYS 2 19 -8.791 8.503 5.586 1.00 0.00 2B38
> ATOM 249 HD2 LYS 2 19 -8.699 7.090 4.508 1.00 0.00 2B38
> ATOM 250 CE LYS 2 19 -10.540 7.218 5.632 1.00 0.00 2B38
> ATOM 251 HE1 LYS 2 19 -10.921 7.566 6.616 1.00 0.00 2B38
> ATOM 252 HE2 LYS 2 19 -11.049 7.786 4.822 1.00 0.00 2B38
> ATOM 253 NZ LYS 2 19 -10.879 5.786 5.473 1.00 0.00 2B38
> ATOM 254 HZ1 LYS 2 19 -10.109 5.308 4.933 1.00 0.00 2B38
> ATOM 255 HZ2 LYS 2 19 -11.777 5.665 4.967 1.00 0.00 2B38
> ATOM 256 HZ3 LYS 2 19 -10.934 5.326 6.401 1.00 0.00 2B38
> ATOM 257 C LYS 2 19 -7.537 4.643 4.318 1.00 0.00 2B38
> ATOM 258 O LYS 2 19 -8.739 4.420 4.488 1.00 0.00 2B38
> ATOM 259 N TYR 2 20 -7.030 4.696 3.074 1.00 0.00 2B38
> ATOM 260 HN TYR 2 20 -6.047 4.865 2.924 1.00 0.00 2B38
> ATOM 261 CA TYR 2 20 -7.814 4.511 1.867 1.00 0.00 2B38
> ATOM 262 HA TYR 2 20 -8.777 4.976 2.018 1.00 0.00 2B38
> ATOM 263 CB TYR 2 20 -7.068 5.222 0.697 1.00 0.00 2B38
> ATOM 264 HB1 TYR 2 20 -6.761 6.235 1.036 1.00 0.00 2B38
> ATOM 265 HB2 TYR 2 20 -6.142 4.655 0.456 1.00 0.00 2B38
> ATOM 266 CG TYR 2 20 -7.846 5.430 -0.584 1.00 0.00 2B38
> ATOM 267 CD1 TYR 2 20 -7.119 5.557 -1.782 1.00 0.00 2B38
> ATOM 268 HD1 TYR 2 20 -6.042 5.484 -1.760 1.00 0.00 2B38
> ATOM 269 CE1 TYR 2 20 -7.771 5.774 -3.004 1.00 0.00 2B38
> ATOM 270 HE1 TYR 2 20 -7.193 5.859 -3.912 1.00 0.00 2B38
> ATOM 271 CZ TYR 2 20 -9.164 5.882 -3.038 1.00 0.00 2B38
> ATOM 272 OH TYR 2 20 -9.838 6.102 -4.254 1.00 0.00 2B38
> ATOM 273 HH TYR 2 20 -9.185 6.114 -4.956 1.00 0.00 2B38
> ATOM 274 CD2 TYR 2 20 -9.248 5.559 -0.635 1.00 0.00 2B38
> ATOM 275 HD2 TYR 2 20 -9.848 5.483 0.256 1.00 0.00 2B38
> ATOM 276 CE2 TYR 2 20 -9.901 5.778 -1.857 1.00 0.00 2B38
> ATOM 277 HE2 TYR 2 20 -10.977 5.866 -1.894 1.00 0.00 2B38
> ATOM 278 C TYR 2 20 -8.070 3.035 1.545 1.00 0.00 2B38
> ATOM 279 O TYR 2 20 -8.969 2.730 0.769 1.00 0.00 2B38
> ATOM 280 N ARG 2 21 -7.295 2.106 2.160 1.00 0.00 2B38
> ATOM 281 HN ARG 2 21 -6.677 2.415 2.885 1.00 0.00 2B38
> ATOM 282 CA ARG 2 21 -7.186 0.689 1.806 1.00 0.00 2B38
> ATOM 283 HA ARG 2 21 -6.718 0.218 2.658 1.00 0.00 2B38
> ATOM 284 CB ARG 2 21 -8.545 -0.049 1.572 1.00 0.00 2B38
> ATOM 285 HB1 ARG 2 21 -9.247 0.285 2.367 1.00 0.00 2B38
> ATOM 286 HB2 ARG 2 21 -8.962 0.290 0.597 1.00 0.00 2B38
> ATOM 287 CG ARG 2 21 -8.487 -1.593 1.580 1.00 0.00 2B38
> ATOM 288 HG1 ARG 2 21 -7.766 -1.924 0.799 1.00 0.00 2B38
> ATOM 289 HG2 ARG 2 21 -8.109 -1.940 2.567 1.00 0.00 2B38
> ATOM 290 CD ARG 2 21 -9.834 -2.260 1.278 1.00 0.00 2B38
> ATOM 291 HD1 ARG 2 21 -10.572 -1.998 2.071 1.00 0.00 2B38
> ATOM 292 HD2 ARG 2 21 -10.208 -1.929 0.281 1.00 0.00 2B38
> ATOM 293 NE ARG 2 21 -9.600 -3.744 1.258 1.00 0.00 2B38
> ATOM 294 HE ARG 2 21 -8.650 -4.089 1.256 1.00 0.00 2B38
> ATOM 295 CZ ARG 2 21 -10.568 -4.666 1.192 1.00 0.00 2B38
> ATOM 296 NH1 ARG 2 21 -11.851 -4.318 1.117 1.00 0.00 2B38
> ATOM 297 HH11 ARG 2 21 -12.069 -3.355 1.060 1.00 0.00 2B38
> ATOM 298 HH12 ARG 2 21 -12.541 -5.024 1.039 1.00 0.00 2B38
> ATOM 299 NH2 ARG 2 21 -10.264 -5.962 1.188 1.00 0.00 2B38
> ATOM 300 HH21 ARG 2 21 -9.309 -6.273 1.158 1.00 0.00 2B38
> ATOM 301 HH22 ARG 2 21 -10.972 -6.648 1.114 1.00 0.00 2B38
> ATOM 302 C ARG 2 21 -6.196 0.528 0.654 1.00 0.00 2B38
> ATOM 303 O ARG 2 21 -6.338 -0.294 -0.249 1.00 0.00 2B38
> ATOM 304 N VAL 2 22 -5.128 1.338 0.698 1.00 0.00 2B38
> ATOM 305 HN VAL 2 22 -5.010 1.968 1.459 1.00 0.00 2B38
> ATOM 306 CA VAL 2 22 -4.029 1.346 -0.245 1.00 0.00 2B38
> ATOM 307 HA VAL 2 22 -4.049 0.458 -0.860 1.00 0.00 2B38
> ATOM 308 CB VAL 2 22 -4.085 2.604 -1.119 1.00 0.00 2B38
> ATOM 309 HB VAL 2 22 -4.198 3.498 -0.465 1.00 0.00 2B38
> ATOM 310 CG1 VAL 2 22 -2.833 2.785 -1.994 1.00 0.00 2B38
> ATOM 311 HG11 VAL 2 22 -2.957 3.657 -2.670 1.00 0.00 2B38
> ATOM 312 HG12 VAL 2 22 -2.679 1.886 -2.630 1.00 0.00 2B38
> ATOM 313 HG13 VAL 2 22 -1.923 2.956 -1.382 1.00 0.00 2B38
> ATOM 314 CG2 VAL 2 22 -5.322 2.506 -2.035 1.00 0.00 2B38
> ATOM 315 HG21 VAL 2 22 -5.358 3.373 -2.729 1.00 0.00 2B38
> ATOM 316 HG22 VAL 2 22 -6.264 2.492 -1.449 1.00 0.00 2B38
> ATOM 317 HG23 VAL 2 22 -5.273 1.580 -2.647 1.00 0.00 2B38
> ATOM 318 C VAL 2 22 -2.783 1.278 0.624 1.00 0.00 2B38
> ATOM 319 O VAL 2 22 -2.821 1.670 1.789 1.00 0.00 2B38
> ATOM 320 N CYS 2 23 -1.654 0.738 0.134 1.00 0.00 2B38
> ATOM 321 HN CYS 2 23 -1.679 0.300 -0.772 1.00 0.00 2B38
> ATOM 322 CA CYS 2 23 -0.432 0.624 0.915 1.00 0.00 2B38
> ATOM 323 HA CYS 2 23 -0.701 0.283 1.905 1.00 0.00 2B38
> ATOM 324 CB CYS 2 23 0.555 -0.416 0.315 1.00 0.00 2B38
> ATOM 325 HB1 CYS 2 23 0.964 -0.015 -0.637 1.00 0.00 2B38
> ATOM 326 HB2 CYS 2 23 1.408 -0.547 1.017 1.00 0.00 2B38
> ATOM 327 SG CYS 2 23 -0.212 -2.042 0.008 1.00 0.00 2B38
> ATOM 328 HG1 CYS 2 23 0.897 -2.674 -0.347 1.00 0.00 2B38
> ATOM 329 C CYS 2 23 0.313 1.949 1.078 1.00 0.00 2B38
> ATOM 330 O CYS 2 23 0.024 2.945 0.418 1.00 0.00 2B38
> ATOM 331 N THR 2 24 1.303 1.972 1.985 1.00 0.00 2B38
> ATOM 332 HN THR 2 24 1.407 1.190 2.609 1.00 0.00 2B38
> ATOM 333 CA THR 2 24 2.283 3.037 2.166 1.00 0.00 2B38
> ATOM 334 HA THR 2 24 2.470 3.510 1.212 1.00 0.00 2B38
> ATOM 335 CB THR 2 24 1.924 4.110 3.203 1.00 0.00 2B38
> ATOM 336 HB THR 2 24 2.827 4.595 3.645 1.00 0.00 2B38
> ATOM 337 OG1 THR 2 24 1.116 3.595 4.255 1.00 0.00 2B38
> ATOM 338 HG1 THR 2 24 1.680 3.001 4.782 1.00 0.00 2B38
> ATOM 339 CG2 THR 2 24 1.121 5.218 2.512 1.00 0.00 2B38
> ATOM 340 HG21 THR 2 24 1.700 5.664 1.677 1.00 0.00 2B38
> ATOM 341 HG22 THR 2 24 0.865 6.020 3.235 1.00 0.00 2B38
> ATOM 342 HG23 THR 2 24 0.185 4.806 2.095 1.00 0.00 2B38
> ATOM 343 C THR 2 24 3.581 2.378 2.590 1.00 0.00 2B38
> ATOM 344 O THR 2 24 3.645 1.179 2.851 1.00 0.00 2B38
> ATOM 345 N LYS 2 25 4.692 3.127 2.653 1.00 0.00 2B38
> ATOM 346 HN LYS 2 25 4.679 4.087 2.382 1.00 0.00 2B38
> ATOM 347 CA LYS 2 25 5.942 2.628 3.204 1.00 0.00 2B38
> ATOM 348 HA LYS 2 25 5.743 1.967 4.037 1.00 0.00 2B38
> ATOM 349 CB LYS 2 25 6.792 1.924 2.113 1.00 0.00 2B38
> ATOM 350 HB1 LYS 2 25 6.180 1.087 1.712 1.00 0.00 2B38
> ATOM 351 HB2 LYS 2 25 6.982 2.624 1.269 1.00 0.00 2B38
> ATOM 352 CG LYS 2 25 8.125 1.324 2.589 1.00 0.00 2B38
> ATOM 353 HG1 LYS 2 25 8.755 2.122 3.044 1.00 0.00 2B38
> ATOM 354 HG2 LYS 2 25 7.903 0.573 3.378 1.00 0.00 2B38
> ATOM 355 CD LYS 2 25 8.889 0.681 1.415 1.00 0.00 2B38
> ATOM 356 HD1 LYS 2 25 8.207 0.006 0.853 1.00 0.00 2B38
> ATOM 357 HD2 LYS 2 25 9.177 1.500 0.714 1.00 0.00 2B38
> ATOM 358 CE LYS 2 25 10.161 -0.083 1.806 1.00 0.00 2B38
> ATOM 359 HE1 LYS 2 25 10.719 -0.391 0.894 1.00 0.00 2B38
> ATOM 360 HE2 LYS 2 25 10.817 0.564 2.429 1.00 0.00 2B38
> ATOM 361 NZ LYS 2 25 9.839 -1.301 2.575 1.00 0.00 2B38
> ATOM 362 HZ1 LYS 2 25 9.347 -2.023 2.004 1.00 0.00 2B38
> ATOM 363 HZ2 LYS 2 25 9.200 -1.085 3.381 1.00 0.00 2B38
> ATOM 364 HZ3 LYS 2 25 10.695 -1.743 2.954 1.00 0.00 2B38
> ATOM 365 C LYS 2 25 6.661 3.832 3.755 1.00 0.00 2B38
> ATOM 366 O LYS 2 25 6.812 4.008 4.958 1.00 0.00 2B38
> ATOM 367 N ASP 2 26 7.045 4.715 2.829 1.00 0.00 2B38
> ATOM 368 HN ASP 2 26 6.994 4.495 1.844 1.00 0.00 2B38
> ATOM 369 CA ASP 2 26 7.418 6.092 2.988 1.00 0.00 2B38
> ATOM 370 HA ASP 2 26 7.991 6.213 3.898 1.00 0.00 2B38
> ATOM 371 CB ASP 2 26 8.262 6.475 1.723 1.00 0.00 2B38
> ATOM 372 HB1 ASP 2 26 8.554 7.544 1.769 1.00 0.00 2B38
> ATOM 373 HB2 ASP 2 26 9.184 5.861 1.709 1.00 0.00 2B38
> ATOM 374 CG ASP 2 26 7.535 6.229 0.402 1.00 0.00 2B38
> ATOM 375 OD1 ASP 2 26 7.430 7.180 -0.409 1.00 0.00 2B38
> ATOM 376 OD2 ASP 2 26 6.961 5.118 0.228 1.00 0.00 2B38
> ATOM 377 C ASP 2 26 6.148 6.939 3.113 1.00 0.00 2B38
> ATOM 378 O ASP 2 26 5.931 7.666 4.077 1.00 0.00 2B38
> ATOM 379 N GLY 2 27 5.263 6.822 2.106 1.00 0.00 2B38
> ATOM 380 HN GLY 2 27 5.523 6.233 1.336 1.00 0.00 2B38
> ATOM 381 CA GLY 2 27 4.089 7.658 1.957 1.00 0.00 2B38
> ATOM 382 HA1 GLY 2 27 3.297 7.254 2.568 1.00 0.00 2B38
> ATOM 383 HA2 GLY 2 27 4.350 8.678 2.205 1.00 0.00 2B38
> ATOM 384 C GLY 2 27 3.626 7.654 0.529 1.00 0.00 2B38
> ATOM 385 O GLY 2 27 2.435 7.766 0.250 1.00 0.00 2B38
> ATOM 386 N SER 2 28 4.559 7.533 -0.432 1.00 0.00 2B38
> ATOM 387 HN SER 2 28 5.539 7.428 -0.228 1.00 0.00 2B38
> ATOM 388 CA SER 2 28 4.253 7.712 -1.841 1.00 0.00 2B38
> ATOM 389 HA SER 2 28 3.520 8.503 -1.916 1.00 0.00 2B38
> ATOM 390 CB SER 2 28 5.476 8.151 -2.686 1.00 0.00 2B38
> ATOM 391 HB1 SER 2 28 6.102 7.276 -2.945 1.00 0.00 2B38
> ATOM 392 HB2 SER 2 28 5.139 8.628 -3.633 1.00 0.00 2B38
> ATOM 393 OG SER 2 28 6.302 9.061 -1.969 1.00 0.00 2B38
> ATOM 394 HG1 SER 2 28 6.837 8.505 -1.356 1.00 0.00 2B38
> ATOM 395 C SER 2 28 3.687 6.467 -2.497 1.00 0.00 2B38
> ATOM 396 O SER 2 28 4.183 5.349 -2.337 1.00 0.00 2B38
> ATOM 397 N VAL 2 29 2.623 6.653 -3.306 1.00 0.00 2B38
> ATOM 398 HN VAL 2 29 2.225 7.561 -3.377 1.00 0.00 2B38
> ATOM 399 CA VAL 2 29 1.891 5.596 -3.988 1.00 0.00 2B38
> ATOM 400 HA VAL 2 29 1.622 4.868 -3.238 1.00 0.00 2B38
> ATOM 401 CB VAL 2 29 0.608 6.153 -4.612 1.00 0.00 2B38
> ATOM 402 HB VAL 2 29 0.858 6.954 -5.344 1.00 0.00 2B38
> ATOM 403 CG1 VAL 2 29 -0.205 5.060 -5.337 1.00 0.00 2B38
> ATOM 404 HG11 VAL 2 29 -0.518 4.263 -4.632 1.00 0.00 2B38
> ATOM 405 HG12 VAL 2 29 0.360 4.590 -6.168 1.00 0.00 2B38
> ATOM 406 HG13 VAL 2 29 -1.129 5.501 -5.769 1.00 0.00 2B38
> ATOM 407 CG2 VAL 2 29 -0.257 6.771 -3.493 1.00 0.00 2B38
> ATOM 408 HG21 VAL 2 29 -0.480 6.011 -2.714 1.00 0.00 2B38
> ATOM 409 HG22 VAL 2 29 -1.222 7.127 -3.914 1.00 0.00 2B38
> ATOM 410 HG23 VAL 2 29 0.240 7.636 -3.007 1.00 0.00 2B38
> ATOM 411 C VAL 2 29 2.748 4.868 -5.022 1.00 0.00 2B38
> ATOM 412 O VAL 2 29 3.202 3.744 -4.813 1.00 0.00 2B38
> ATOM 413 N LEU 2 30 3.055 5.513 -6.163 1.00 0.00 2B38
> ATOM 414 HN LEU 2 30 2.697 6.427 -6.317 1.00 0.00 2B38
> ATOM 415 CA LEU 2 30 3.848 4.964 -7.253 1.00 0.00 2B38
> ATOM 416 HA LEU 2 30 3.281 4.167 -7.717 1.00 0.00 2B38
> ATOM 417 CB LEU 2 30 4.104 6.112 -8.266 1.00 0.00 2B38
> ATOM 418 HB1 LEU 2 30 3.127 6.583 -8.515 1.00 0.00 2B38
> ATOM 419 HB2 LEU 2 30 4.728 6.893 -7.776 1.00 0.00 2B38
> ATOM 420 CG LEU 2 30 4.775 5.719 -9.601 1.00 0.00 2B38
> ATOM 421 HG LEU 2 30 5.725 5.172 -9.386 1.00 0.00 2B38
> ATOM 422 CD1 LEU 2 30 3.881 4.802 -10.448 1.00 0.00 2B38
> ATOM 423 HD11 LEU 2 30 2.914 5.299 -10.673 1.00 0.00 2B38
> ATOM 424 HD12 LEU 2 30 3.681 3.844 -9.925 1.00 0.00 2B38
> ATOM 425 HD13 LEU 2 30 4.383 4.566 -11.411 1.00 0.00 2B38
> ATOM 426 CD2 LEU 2 30 5.152 6.976 -10.400 1.00 0.00 2B38
> ATOM 427 HD21 LEU 2 30 4.249 7.580 -10.629 1.00 0.00 2B38
> ATOM 428 HD22 LEU 2 30 5.635 6.690 -11.359 1.00 0.00 2B38
> ATOM 429 HD23 LEU 2 30 5.868 7.603 -9.826 1.00 0.00 2B38
> ATOM 430 C LEU 2 30 5.185 4.378 -6.803 1.00 0.00 2B38
> ATOM 431 O LEU 2 30 5.801 3.566 -7.481 1.00 0.00 2B38
> ATOM 432 C ASN 2 31 6.411 2.972 -4.094 1.00 0.00 2B38
> ATOM 433 O ASN 2 31 6.036 2.322 -4.976 1.00 0.00 2B38
> ATOM 434 N ASN 2 31 6.049 5.133 -4.650 1.00 0.00 2B38
> ATOM 435 HN ASN 2 31 5.376 4.568 -5.253 1.00 0.00 2B38
> ATOM 436 CA ASN 2 31 7.160 4.266 -4.243 1.00 0.00 2B38
> ATOM 437 HA ASN 2 31 8.014 4.095 -4.924 1.00 0.00 2B38
> ATOM 438 CB ASN 2 31 7.499 4.848 -2.896 1.00 0.00 2B38
> ATOM 439 HB1 ASN 2 31 7.589 5.945 -3.032 1.00 0.00 2B38
> ATOM 440 HB2 ASN 2 31 6.685 4.678 -2.175 1.00 0.00 2B38
> ATOM 441 CG ASN 2 31 8.767 4.328 -2.307 1.00 0.00 2B38
> ATOM 442 OD1 ASN 2 31 8.986 3.128 -2.120 1.00 0.00 2B38
> ATOM 443 ND2 ASN 2 31 9.626 5.299 -1.994 1.00 0.00 2B38
> ATOM 444 HD21 ASN 2 31 9.397 6.261 -2.073 1.00 0.00 2B38
> ATOM 445 HD22 ASN 2 31 10.799 4.885 -1.397 1.00 0.00 2B38
> END

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078

• Next message: John Stone: "Re: problem with vmd"
• Previous message: John Stone: "Re: about viewing charge density"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]