Re: pair.pdb and cutoff for pairInteraction

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Nov 29 2005 - 11:26:19 CST

Dear Shirley,

>
> 1) For the pair.pdb file, I'm not clear about the "B column". Could
> sb give me a sample pair.pdb file?

The B-column refers to the beta field of a pdb file, columns 62-66. In
the attached pdb file, the beta field for protein atoms is 1, and for
water atoms is 2.

> 2) Is there any way to set a distance cutoff, so that any atom in one
> group falls beyond the cutoff from the other group will be ignored for
> consideration of the calculation?

This will be based on your nonbond cutoff, so you should set that cutoff
accordingly.

> 3) To execute the calculation, should I prepare a conf file as usual,
> and submit the NAMD job?
>
This is correct; you should just use "run 0" instead of the usual run
command.

Please let me know if this is not clear.
Peter

CRYST1 50.840 42.770 28.950 90.00 90.00 90.00 P 1 1
ATOM 1 N MET X 1 27.340 24.430 2.614 0.00 1.00 1UBQ
ATOM 2 CA MET X 1 26.266 25.413 2.842 0.00 1.00 1UBQ
ATOM 3 C MET X 1 26.913 26.639 3.531 0.00 1.00 1UBQ
ATOM 4 O MET X 1 27.886 26.463 4.263 0.00 1.00 1UBQ
ATOM 5 CB MET X 1 25.112 24.880 3.649 0.00 1.00 1UBQ
ATOM 6 CG MET X 1 25.353 24.860 5.134 0.00 1.00 1UBQ
ATOM 7 SD MET X 1 23.930 23.959 5.904 0.00 1.00 1UBQ
ATOM 8 CE MET X 1 24.447 23.984 7.620 0.00 1.00 1UBQ
ATOM 9 N GLN X 2 26.335 27.770 3.258 0.00 1.00 1UBQ
ATOM 10 CA GLN X 2 26.850 29.021 3.898 0.00 1.00 1UBQ
ATOM 11 C GLN X 2 26.100 29.253 5.202 0.00 1.00 1UBQ
ATOM 12 O GLN X 2 24.865 29.024 5.330 0.00 1.00 1UBQ
ATOM 13 CB GLN X 2 26.733 30.148 2.905 0.00 1.00 1UBQ
ATOM 14 CG GLN X 2 26.882 31.546 3.409 0.00 1.00 1UBQ
ATOM 15 CD GLN X 2 26.786 32.562 2.270 0.00 1.00 1UBQ
ATOM 16 OE1 GLN X 2 27.783 33.160 1.870 0.00 1.00 1UBQ
ATOM 17 NE2 GLN X 2 25.562 32.733 1.806 0.00 1.00 1UBQ
ATOM 18 N ILE X 3 26.849 29.656 6.217 0.00 1.00 1UBQ
ATOM 19 CA ILE X 3 26.235 30.058 7.497 0.00 1.00 1UBQ
ATOM 20 C ILE X 3 26.882 31.428 7.862 0.00 1.00 1UBQ
ATOM 21 O ILE X 3 27.906 31.711 7.264 0.00 1.00 1UBQ
ATOM 22 CB ILE X 3 26.344 29.050 8.645 0.00 1.00 1UBQ
ATOM 23 CG1 ILE X 3 27.810 28.748 8.999 0.00 1.00 1UBQ
ATOM 24 CG2 ILE X 3 25.491 27.771 8.287 0.00 1.00 1UBQ
ATOM 25 CD1 ILE X 3 27.967 28.087 10.417 0.00 1.00 1UBQ
ATOM 26 N PHE X 4 26.214 32.097 8.771 0.00 1.00 1UBQ
ATOM 27 CA PHE X 4 26.772 33.436 9.197 0.00 1.00 1UBQ
ATOM 28 C PHE X 4 27.151 33.362 10.650 0.00 1.00 1UBQ
ATOM 29 O PHE X 4 26.350 32.778 11.395 0.00 1.00 1UBQ
ATOM 30 CB PHE X 4 25.695 34.498 8.946 0.00 1.00 1UBQ
ATOM 31 CG PHE X 4 25.288 34.609 7.499 0.00 1.00 1UBQ
ATOM 32 CD1 PHE X 4 24.147 33.966 7.038 0.00 1.00 1UBQ
ATOM 33 CD2 PHE X 4 26.136 35.346 6.640 0.00 1.00 1UBQ
ATOM 34 CE1 PHE X 4 23.812 34.031 5.677 0.00 1.00 1UBQ
ATOM 35 CE2 PHE X 4 25.810 35.392 5.267 0.00 1.00 1UBQ
ATOM 36 CZ PHE X 4 24.620 34.778 4.853 0.00 1.00 1UBQ
ATOM 37 N VAL X 5 28.260 33.943 11.096 0.00 1.00 1UBQ
ATOM 38 CA VAL X 5 28.605 33.965 12.503 0.00 1.00 1UBQ
ATOM 39 C VAL X 5 28.638 35.461 12.900 0.00 1.00 1UBQ
ATOM 40 O VAL X 5 29.522 36.103 12.320 0.00 1.00 1UBQ
ATOM 41 CB VAL X 5 29.963 33.317 12.814 0.00 1.00 1UBQ
ATOM 42 CG1 VAL X 5 30.211 33.394 14.304 0.00 1.00 1UBQ
ATOM 43 CG2 VAL X 5 29.957 31.838 12.352 0.00 1.00 1UBQ
ATOM 44 N LYS X 6 27.751 35.867 13.740 0.00 1.00 1UBQ
ATOM 45 CA LYS X 6 27.691 37.315 14.143 0.00 1.00 1UBQ
ATOM 46 C LYS X 6 28.469 37.475 15.420 0.00 1.00 1UBQ
ATOM 47 O LYS X 6 28.213 36.753 16.411 0.00 1.00 1UBQ
ATOM 48 CB LYS X 6 26.219 37.684 14.307 0.00 1.00 1UBQ
ATOM 49 CG LYS X 6 25.884 39.139 14.615 0.00 1.00 1UBQ
ATOM 50 CD LYS X 6 24.348 39.296 14.642 0.00 1.00 1UBQ
ATOM 51 CE LYS X 6 23.865 40.723 14.749 0.00 1.00 1UBQ
ATOM 52 NZ LYS X 6 22.375 40.720 14.907 0.00 1.00 1UBQ
ATOM 53 N THR X 7 29.426 38.430 15.446 0.00 1.00 1UBQ
ATOM 54 CA THR X 7 30.225 38.643 16.662 0.00 1.00 1UBQ
ATOM 55 C THR X 7 29.664 39.839 17.434 0.00 1.00 1UBQ
ATOM 56 O THR X 7 28.850 40.565 16.859 0.00 1.00 1UBQ
ATOM 57 CB THR X 7 31.744 38.879 16.299 0.00 1.00 1UBQ
ATOM 58 OG1 THR X 7 31.737 40.257 15.824 0.00 1.00 1UBQ
ATOM 59 CG2 THR X 7 32.260 37.969 15.171 0.00 1.00 1UBQ
ATOM 60 N LEU X 8 30.132 40.069 18.642 0.00 1.00 1UBQ
ATOM 61 CA LEU X 8 29.607 41.180 19.467 0.00 1.00 1UBQ
ATOM 62 C LEU X 8 30.075 42.538 18.984 0.00 1.00 1UBQ
ATOM 63 O LEU X 8 29.586 43.570 19.483 0.00 1.00 1UBQ
ATOM 64 CB LEU X 8 29.919 40.890 20.938 0.00 1.00 1UBQ
ATOM 65 CG LEU X 8 29.183 39.722 21.581 0.00 1.00 1UBQ
ATOM 66 CD1 LEU X 8 29.308 39.750 23.095 0.00 1.00 1UBQ
ATOM 67 CD2 LEU X 8 27.700 39.721 21.228 0.00 1.00 1UBQ
ATOM 68 N THR X 9 30.991 42.571 17.998 0.00 1.00 1UBQ
ATOM 69 CA THR X 9 31.422 43.940 17.553 0.00 1.00 1UBQ
ATOM 70 C THR X 9 30.755 44.351 16.277 0.00 1.00 1UBQ
ATOM 71 O THR X 9 31.207 45.268 15.566 0.00 1.00 1UBQ
ATOM 72 CB THR X 9 32.979 43.918 17.445 0.00 1.00 1UBQ
ATOM 73 OG1 THR X 9 33.174 43.067 16.265 0.00 1.00 1UBQ
ATOM 74 CG2 THR X 9 33.657 43.319 18.672 0.00 1.00 1UBQ
ATOM 75 N GLY X 10 29.721 43.673 15.885 0.00 1.00 1UBQ
ATOM 76 CA GLY X 10 28.978 43.960 14.678 0.00 1.00 1UBQ
ATOM 77 C GLY X 10 29.604 43.507 13.393 0.00 1.00 1UBQ
ATOM 78 O GLY X 10 29.219 43.981 12.301 0.00 1.00 1UBQ
ATOM 79 N LYS X 11 30.563 42.623 13.495 0.00 1.00 1UBQ
ATOM 80 CA LYS X 11 31.191 42.012 12.331 0.00 1.00 1UBQ
ATOM 81 C LYS X 11 30.459 40.666 12.130 0.00 1.00 1UBQ
ATOM 82 O LYS X 11 30.253 39.991 13.133 0.00 1.00 1UBQ
ATOM 83 CB LYS X 11 32.672 41.717 12.505 0.00 1.00 1UBQ
ATOM 84 CG LYS X 11 33.280 41.086 11.227 0.00 1.00 1UBQ
ATOM 85 CD LYS X 11 34.762 40.799 11.470 0.00 1.00 1UBQ
ATOM 86 CE LYS X 11 35.614 40.847 10.240 0.00 1.00 1UBQ
ATOM 87 NZ LYS X 11 35.100 40.073 9.101 0.00 1.00 1UBQ
ATOM 88 N THR X 12 30.163 40.338 10.886 0.00 1.00 1UBQ
ATOM 89 CA THR X 12 29.542 39.020 10.653 0.00 1.00 1UBQ
ATOM 90 C THR X 12 30.494 38.261 9.729 0.00 1.00 1UBQ
ATOM 91 O THR X 12 30.849 38.850 8.706 0.00 1.00 1UBQ
ATOM 92 CB THR X 12 28.113 39.049 10.015 0.00 1.00 1UBQ
ATOM 93 OG1 THR X 12 27.280 39.722 10.996 0.00 1.00 1UBQ
ATOM 94 CG2 THR X 12 27.588 37.635 9.715 0.00 1.00 1UBQ
ATOM 95 N ILE X 13 30.795 37.015 10.095 0.00 1.00 1UBQ
ATOM 96 CA ILE X 13 31.720 36.289 9.176 0.00 1.00 1UBQ
ATOM 97 C ILE X 13 30.955 35.211 8.459 0.00 1.00 1UBQ
ATOM 98 O ILE X 13 30.025 34.618 9.040 0.00 1.00 1UBQ
ATOM 99 CB ILE X 13 32.995 35.883 9.934 0.00 1.00 1UBQ
ATOM 100 CG1 ILE X 13 33.306 34.381 9.840 0.00 1.00 1UBQ
ATOM 101 CG2 ILE X 13 33.109 36.381 11.435 0.00 1.00 1UBQ
ATOM 102 CD1 ILE X 13 34.535 34.028 10.720 0.00 1.00 1UBQ
ATOM 103 N THR X 14 31.244 34.986 7.197 0.00 1.00 1UBQ
ATOM 104 CA THR X 14 30.505 33.884 6.512 0.00 1.00 1UBQ
ATOM 105 C THR X 14 31.409 32.680 6.446 0.00 1.00 1UBQ
ATOM 106 O THR X 14 32.619 32.812 6.125 0.00 1.00 1UBQ
ATOM 107 CB THR X 14 30.091 34.393 5.078 0.00 1.00 1UBQ
ATOM 108 OG1 THR X 14 31.440 34.513 4.487 0.00 1.00 1UBQ
ATOM 109 CG2 THR X 14 29.420 35.756 5.119 0.00 1.00 1UBQ
ATOM 110 N LEU X 15 30.884 31.485 6.666 0.00 1.00 1UBQ
ATOM 111 CA LEU X 15 31.677 30.275 6.639 0.00 1.00 1UBQ
ATOM 112 C LEU X 15 31.022 29.288 5.665 0.00 1.00 1UBQ
ATOM 113 O LEU X 15 29.809 29.395 5.545 0.00 1.00 1UBQ
ATOM 114 CB LEU X 15 31.562 29.686 8.045 0.00 1.00 1UBQ
ATOM 115 CG LEU X 15 32.631 29.444 9.060 0.00 1.00 1UBQ
ATOM 116 CD1 LEU X 15 33.814 30.390 9.030 0.00 1.00 1UBQ
ATOM 117 CD2 LEU X 15 31.945 29.449 10.436 0.00 1.00 1UBQ
ATOM 118 N GLU X 16 31.834 28.412 5.125 0.00 1.00 1UBQ
ATOM 119 CA GLU X 16 31.220 27.341 4.275 0.00 1.00 1UBQ
ATOM 120 C GLU X 16 31.440 26.079 5.080 0.00 1.00 1UBQ
ATOM 121 O GLU X 16 32.576 25.802 5.461 0.00 1.00 1UBQ
ATOM 122 CB GLU X 16 31.827 27.262 2.894 0.00 1.00 1UBQ
ATOM 123 CG GLU X 16 31.363 28.410 1.962 0.00 1.00 1UBQ
ATOM 124 CD GLU X 16 31.671 28.291 0.498 0.00 1.00 1UBQ
ATOM 125 OE1 GLU X 16 30.869 28.621 -0.366 0.00 1.00 1UBQ
ATOM 126 OE2 GLU X 16 32.835 27.861 0.278 0.00 1.00 1UBQ
ATOM 127 N VAL X 17 30.310 25.458 5.384 0.00 1.00 1UBQ
ATOM 128 CA VAL X 17 30.288 24.245 6.193 0.00 1.00 1UBQ
ATOM 129 C VAL X 17 29.279 23.227 5.641 0.00 1.00 1UBQ
ATOM 130 O VAL X 17 28.478 23.522 4.725 0.00 1.00 1UBQ
ATOM 131 CB VAL X 17 29.903 24.590 7.665 0.00 1.00 1UBQ
ATOM 132 CG1 VAL X 17 30.862 25.496 8.389 0.00 1.00 1UBQ
ATOM 133 CG2 VAL X 17 28.476 25.135 7.705 0.00 1.00 1UBQ
ATOM 134 N GLU X 18 29.380 22.057 6.232 0.00 1.00 1UBQ
ATOM 135 CA GLU X 18 28.468 20.940 5.980 0.00 1.00 1UBQ
ATOM 136 C GLU X 18 27.819 20.609 7.316 0.00 1.00 1UBQ
ATOM 137 O GLU X 18 28.449 20.674 8.360 0.00 1.00 1UBQ
ATOM 138 CB GLU X 18 29.213 19.697 5.506 0.00 1.00 1UBQ
ATOM 139 CG GLU X 18 29.728 19.755 4.060 0.00 1.00 1UBQ
ATOM 140 CD GLU X 18 28.754 20.061 2.978 0.00 1.00 1UBQ
ATOM 141 OE1 GLU X 18 27.546 19.992 2.985 0.00 1.00 1UBQ
ATOM 142 OE2 GLU X 18 29.336 20.423 1.904 0.00 1.00 1UBQ
ATOM 143 N PRO X 19 26.559 20.220 7.288 0.00 1.00 1UBQ
ATOM 144 CA PRO X 19 25.829 19.825 8.494 0.00 1.00 1UBQ
ATOM 145 C PRO X 19 26.541 18.732 9.251 0.00 1.00 1UBQ
ATOM 146 O PRO X 19 26.333 18.536 10.457 0.00 1.00 1UBQ
ATOM 147 CB PRO X 19 24.469 19.332 7.952 0.00 1.00 1UBQ
ATOM 148 CG PRO X 19 24.299 20.134 6.704 0.00 1.00 1UBQ
ATOM 149 CD PRO X 19 25.714 20.108 6.073 0.00 1.00 1UBQ
ATOM 150 N SER X 20 27.361 17.959 8.559 0.00 1.00 1UBQ
ATOM 151 CA SER X 20 28.054 16.835 9.210 0.00 1.00 1UBQ
ATOM 152 C SER X 20 29.258 17.318 9.984 0.00 1.00 1UBQ
ATOM 153 O SER X 20 29.930 16.477 10.606 0.00 1.00 1UBQ
ATOM 154 CB SER X 20 28.523 15.820 8.182 0.00 1.00 1UBQ
ATOM 155 OG SER X 20 28.946 16.445 6.967 0.00 1.00 1UBQ
ATOM 156 N ASP X 21 29.599 18.599 9.828 0.00 1.00 1UBQ
ATOM 157 CA ASP X 21 30.796 19.083 10.566 0.00 1.00 1UBQ
ATOM 158 C ASP X 21 30.491 19.162 12.040 0.00 1.00 1UBQ
ATOM 159 O ASP X 21 29.367 19.523 12.441 0.00 1.00 1UBQ
ATOM 160 CB ASP X 21 31.155 20.515 10.048 0.00 1.00 1UBQ
ATOM 161 CG ASP X 21 31.923 20.436 8.755 0.00 1.00 1UBQ
ATOM 162 OD1 ASP X 21 32.493 19.374 8.456 0.00 1.00 1UBQ
ATOM 163 OD2 ASP X 21 31.838 21.402 7.968 0.00 1.00 1UBQ
ATOM 164 N THR X 22 31.510 18.936 12.852 0.00 1.00 1UBQ
ATOM 165 CA THR X 22 31.398 19.064 14.286 0.00 1.00 1UBQ
ATOM 166 C THR X 22 31.593 20.553 14.655 0.00 1.00 1UBQ
ATOM 167 O THR X 22 32.159 21.311 13.861 0.00 1.00 1UBQ
ATOM 168 CB THR X 22 32.492 18.193 14.995 0.00 1.00 1UBQ
ATOM 169 OG1 THR X 22 33.778 18.739 14.516 0.00 1.00 1UBQ
ATOM 170 CG2 THR X 22 32.352 16.700 14.630 0.00 1.00 1UBQ
ATOM 171 N ILE X 23 31.113 20.863 15.860 0.00 1.00 1UBQ
ATOM 172 CA ILE X 23 31.288 22.201 16.417 0.00 1.00 1UBQ
ATOM 173 C ILE X 23 32.776 22.519 16.577 0.00 1.00 1UBQ
ATOM 174 O ILE X 23 33.233 23.659 16.384 0.00 1.00 1UBQ
ATOM 175 CB ILE X 23 30.520 22.300 17.764 0.00 1.00 1UBQ
ATOM 176 CG1 ILE X 23 29.006 22.043 17.442 0.00 1.00 1UBQ
ATOM 177 CG2 ILE X 23 30.832 23.699 18.358 0.00 1.00 1UBQ
ATOM 178 CD1 ILE X 23 28.407 22.948 16.366 0.00 1.00 1UBQ
ATOM 179 N GLU X 24 33.548 21.526 16.950 0.00 1.00 1UBQ
ATOM 180 CA GLU X 24 35.031 21.722 17.069 0.00 1.00 1UBQ
ATOM 181 C GLU X 24 35.615 22.190 15.759 0.00 1.00 1UBQ
ATOM 182 O GLU X 24 36.532 23.046 15.724 0.00 1.00 1UBQ
ATOM 183 CB GLU X 24 35.667 20.383 17.447 0.00 1.00 1UBQ
ATOM 184 CG GLU X 24 37.128 20.293 17.872 0.00 1.00 1UBQ
ATOM 185 CD GLU X 24 37.561 18.851 18.082 0.00 1.00 1UBQ
ATOM 186 OE1 GLU X 24 37.758 18.024 17.195 0.00 1.00 1UBQ
ATOM 187 OE2 GLU X 24 37.628 18.599 19.313 0.00 1.00 1UBQ
ATOM 188 N ASN X 25 35.139 21.624 14.662 0.00 1.00 1UBQ
ATOM 189 CA ASN X 25 35.590 21.945 13.302 0.00 1.00 1UBQ
ATOM 190 C ASN X 25 35.238 23.382 12.920 0.00 1.00 1UBQ
ATOM 191 O ASN X 25 36.066 24.109 12.333 0.00 1.00 1UBQ
ATOM 192 CB ASN X 25 35.064 20.957 12.255 0.00 1.00 1UBQ
ATOM 193 CG ASN X 25 35.541 21.418 10.871 0.00 1.00 1UBQ
ATOM 194 OD1 ASN X 25 36.772 21.623 10.676 0.00 1.00 1UBQ
ATOM 195 ND2 ASN X 25 34.628 21.595 9.920 0.00 1.00 1UBQ
ATOM 196 N VAL X 26 34.007 23.745 13.250 0.00 1.00 1UBQ
ATOM 197 CA VAL X 26 33.533 25.097 12.978 0.00 1.00 1UBQ
ATOM 198 C VAL X 26 34.441 26.099 13.684 0.00 1.00 1UBQ
ATOM 199 O VAL X 26 34.883 27.090 13.093 0.00 1.00 1UBQ
ATOM 200 CB VAL X 26 32.060 25.257 13.364 0.00 1.00 1UBQ
ATOM 201 CG1 VAL X 26 31.684 26.749 13.342 0.00 1.00 1UBQ
ATOM 202 CG2 VAL X 26 31.152 24.421 12.477 0.00 1.00 1UBQ
ATOM 203 N LYS X 27 34.734 25.822 14.949 0.00 1.00 1UBQ
ATOM 204 CA LYS X 27 35.596 26.715 15.736 0.00 1.00 1UBQ
ATOM 205 C LYS X 27 36.975 26.826 15.107 0.00 1.00 1UBQ
ATOM 206 O LYS X 27 37.579 27.926 15.159 0.00 1.00 1UBQ
ATOM 207 CB LYS X 27 35.715 26.203 17.172 0.00 1.00 1UBQ
ATOM 208 CG LYS X 27 34.343 26.445 17.898 0.00 1.00 1UBQ
ATOM 209 CD LYS X 27 34.509 26.077 19.360 0.00 1.00 1UBQ
ATOM 210 CE LYS X 27 33.206 26.311 20.122 0.00 1.00 1UBQ
ATOM 211 NZ LYS X 27 33.455 25.910 21.546 0.00 1.00 1UBQ
ATOM 212 N ALA X 28 37.499 25.743 14.571 0.00 1.00 1UBQ
ATOM 213 CA ALA X 28 38.794 25.761 13.880 0.00 1.00 1UBQ
ATOM 214 C ALA X 28 38.728 26.591 12.611 0.00 1.00 1UBQ
ATOM 215 O ALA X 28 39.704 27.346 12.277 0.00 1.00 1UBQ
ATOM 216 CB ALA X 28 39.285 24.336 13.566 0.00 1.00 1UBQ
ATOM 217 N LYS X 29 37.633 26.543 11.867 0.00 1.00 1UBQ
ATOM 218 CA LYS X 29 37.471 27.391 10.668 0.00 1.00 1UBQ
ATOM 219 C LYS X 29 37.441 28.882 11.052 0.00 1.00 1UBQ
ATOM 220 O LYS X 29 38.020 29.772 10.382 0.00 1.00 1UBQ
ATOM 221 CB LYS X 29 36.193 27.058 9.911 0.00 1.00 1UBQ
ATOM 222 CG LYS X 29 36.153 25.620 9.409 0.00 1.00 1UBQ
ATOM 223 CD LYS X 29 34.758 25.280 8.900 0.00 1.00 1UBQ
ATOM 224 CE LYS X 29 34.793 24.264 7.767 0.00 1.00 1UBQ
ATOM 225 NZ LYS X 29 34.914 24.944 6.441 0.00 1.00 1UBQ
ATOM 226 N ILE X 30 36.811 29.170 12.192 0.00 1.00 1UBQ
ATOM 227 CA ILE X 30 36.731 30.570 12.645 0.00 1.00 1UBQ
ATOM 228 C ILE X 30 38.148 30.981 13.069 0.00 1.00 1UBQ
ATOM 229 O ILE X 30 38.544 32.150 12.856 0.00 1.00 1UBQ
ATOM 230 CB ILE X 30 35.708 30.776 13.806 0.00 1.00 1UBQ
ATOM 231 CG1 ILE X 30 34.228 30.630 13.319 0.00 1.00 1UBQ
ATOM 232 CG2 ILE X 30 35.874 32.138 14.512 0.00 1.00 1UBQ
ATOM 233 CD1 ILE X 30 33.284 30.504 14.552 0.00 1.00 1UBQ
ATOM 234 N GLN X 31 38.883 30.110 13.713 0.00 1.00 1UBQ
ATOM 235 CA GLN X 31 40.269 30.508 14.115 0.00 1.00 1UBQ
ATOM 236 C GLN X 31 41.092 30.808 12.851 0.00 1.00 1UBQ
ATOM 237 O GLN X 31 41.828 31.808 12.681 0.00 1.00 1UBQ
ATOM 238 CB GLN X 31 40.996 29.399 14.865 0.00 1.00 1UBQ
ATOM 239 CG GLN X 31 42.445 29.848 15.182 0.00 1.00 1UBQ
ATOM 240 CD GLN X 31 43.090 28.828 16.095 0.00 1.00 1UBQ
ATOM 241 OE1 GLN X 31 42.770 27.655 15.906 0.00 1.00 1UBQ
ATOM 242 NE2 GLN X 31 43.898 29.252 17.050 0.00 1.00 1UBQ
ATOM 243 N ASP X 32 41.001 29.878 11.931 0.00 1.00 1UBQ
ATOM 244 CA ASP X 32 41.718 30.022 10.643 0.00 1.00 1UBQ
ATOM 245 C ASP X 32 41.399 31.338 9.967 0.00 1.00 1UBQ
ATOM 246 O ASP X 32 42.260 32.036 9.381 0.00 1.00 1UBQ
ATOM 247 CB ASP X 32 41.398 28.780 9.810 0.00 1.00 1UBQ
ATOM 248 CG ASP X 32 42.626 28.557 8.928 0.00 1.00 1UBQ
ATOM 249 OD1 ASP X 32 43.666 28.262 9.539 0.00 1.00 1UBQ
ATOM 250 OD2 ASP X 32 42.430 28.812 7.728 0.00 1.00 1UBQ
ATOM 251 N LYS X 33 40.117 31.750 9.988 0.00 1.00 1UBQ
ATOM 252 CA LYS X 33 39.808 32.994 9.233 0.00 1.00 1UBQ
ATOM 253 C LYS X 33 39.837 34.271 9.995 0.00 1.00 1UBQ
ATOM 254 O LYS X 33 40.164 35.323 9.345 0.00 1.00 1UBQ
ATOM 255 CB LYS X 33 38.615 32.801 8.320 0.00 1.00 1UBQ
ATOM 256 CG LYS X 33 37.220 32.822 8.827 0.00 1.00 1UBQ
ATOM 257 CD LYS X 33 36.351 33.613 7.838 0.00 1.00 1UBQ
ATOM 258 CE LYS X 33 36.322 32.944 6.477 0.00 1.00 1UBQ
ATOM 259 NZ LYS X 33 35.768 33.945 5.489 0.00 1.00 1UBQ
ATOM 260 N GLU X 34 39.655 34.335 11.285 0.00 1.00 1UBQ
ATOM 261 CA GLU X 34 39.676 35.547 12.072 0.00 1.00 1UBQ
ATOM 262 C GLU X 34 40.675 35.527 13.200 0.00 1.00 1UBQ
ATOM 263 O GLU X 34 40.814 36.528 13.911 0.00 1.00 1UBQ
ATOM 264 CB GLU X 34 38.290 35.814 12.698 0.00 1.00 1UBQ
ATOM 265 CG GLU X 34 37.156 35.985 11.688 0.00 1.00 1UBQ
ATOM 266 CD GLU X 34 37.192 37.361 11.033 0.00 1.00 1UBQ
ATOM 267 OE1 GLU X 34 37.519 38.360 11.645 0.00 1.00 1UBQ
ATOM 268 OE2 GLU X 34 36.861 37.320 9.822 0.00 1.00 1UBQ
ATOM 269 N GLY X 35 41.317 34.393 13.432 0.00 1.00 1UBQ
ATOM 270 CA GLY X 35 42.345 34.269 14.431 0.00 1.00 1UBQ
ATOM 271 C GLY X 35 41.949 34.076 15.842 0.00 1.00 1UBQ
ATOM 272 O GLY X 35 42.829 34.000 16.739 0.00 1.00 1UBQ
ATOM 273 N ILE X 36 40.642 33.916 16.112 0.00 1.00 1UBQ
ATOM 274 CA ILE X 36 40.226 33.716 17.509 0.00 1.00 1UBQ
ATOM 275 C ILE X 36 40.449 32.278 17.945 0.00 1.00 1UBQ
ATOM 276 O ILE X 36 39.936 31.336 17.315 0.00 1.00 1UBQ
ATOM 277 CB ILE X 36 38.693 34.106 17.595 0.00 1.00 1UBQ
ATOM 278 CG1 ILE X 36 38.471 35.546 17.045 0.00 1.00 1UBQ
ATOM 279 CG2 ILE X 36 38.146 33.932 19.027 0.00 1.00 1UBQ
ATOM 280 CD1 ILE X 36 36.958 35.746 16.680 0.00 1.00 1UBQ
ATOM 281 N PRO X 37 41.189 32.085 19.031 0.00 1.00 1UBQ
ATOM 282 CA PRO X 37 41.461 30.751 19.594 0.00 1.00 1UBQ
ATOM 283 C PRO X 37 40.168 30.026 19.918 0.00 1.00 1UBQ
ATOM 284 O PRO X 37 39.264 30.662 20.521 0.00 1.00 1UBQ
ATOM 285 CB PRO X 37 42.195 31.142 20.913 0.00 1.00 1UBQ
ATOM 286 CG PRO X 37 42.904 32.414 20.553 0.00 1.00 1UBQ
ATOM 287 CD PRO X 37 41.822 33.188 19.813 0.00 1.00 1UBQ
ATOM 288 N PRO X 38 40.059 28.758 19.607 0.00 1.00 1UBQ
ATOM 289 CA PRO X 38 38.817 28.020 19.889 0.00 1.00 1UBQ
ATOM 290 C PRO X 38 38.421 28.048 21.341 0.00 1.00 1UBQ
ATOM 291 O PRO X 38 37.213 28.036 21.704 0.00 1.00 1UBQ
ATOM 292 CB PRO X 38 39.090 26.629 19.325 0.00 1.00 1UBQ
ATOM 293 CG PRO X 38 40.082 26.904 18.198 0.00 1.00 1UBQ
ATOM 294 CD PRO X 38 41.035 27.909 18.879 0.00 1.00 1UBQ
ATOM 295 N ASP X 39 39.374 28.090 22.240 0.00 1.00 1UBQ
ATOM 296 CA ASP X 39 39.063 28.063 23.695 0.00 1.00 1UBQ
ATOM 297 C ASP X 39 38.365 29.335 24.159 0.00 1.00 1UBQ
ATOM 298 O ASP X 39 37.684 29.390 25.221 0.00 1.00 1UBQ
ATOM 299 CB ASP X 39 40.340 27.692 24.468 0.00 1.00 1UBQ
ATOM 300 CG ASP X 39 40.559 28.585 25.675 0.00 1.00 1UBQ
ATOM 301 OD1 ASP X 39 40.716 29.809 25.456 0.00 1.00 1UBQ
ATOM 302 OD2 ASP X 39 40.549 28.090 26.840 0.00 1.00 1UBQ
ATOM 303 N GLN X 40 38.419 30.373 23.341 0.00 1.00 1UBQ
ATOM 304 CA GLN X 40 37.738 31.637 23.712 0.00 1.00 1UBQ
ATOM 305 C GLN X 40 36.334 31.742 23.087 0.00 1.00 1UBQ
ATOM 306 O GLN X 40 35.574 32.618 23.483 0.00 1.00 1UBQ
ATOM 307 CB GLN X 40 38.528 32.854 23.182 0.00 1.00 1UBQ
ATOM 308 CG GLN X 40 39.919 32.854 23.840 0.00 1.00 1UBQ
ATOM 309 CD GLN X 40 40.760 34.036 23.394 0.00 1.00 1UBQ
ATOM 310 OE1 GLN X 40 41.975 34.008 23.624 0.00 1.00 1UBQ
ATOM 311 NE2 GLN X 40 40.140 35.007 22.775 0.00 1.00 1UBQ
ATOM 312 N GLN X 41 36.000 30.860 22.172 0.00 1.00 1UBQ
ATOM 313 CA GLN X 41 34.738 30.875 21.473 0.00 1.00 1UBQ
ATOM 314 C GLN X 41 33.589 30.189 22.181 0.00 1.00 1UBQ
ATOM 315 O GLN X 41 33.580 29.009 22.499 0.00 1.00 1UBQ
ATOM 316 CB GLN X 41 34.876 30.237 20.066 0.00 1.00 1UBQ
ATOM 317 CG GLN X 41 36.012 30.860 19.221 0.00 1.00 1UBQ
ATOM 318 CD GLN X 41 36.083 30.194 17.875 0.00 1.00 1UBQ
ATOM 319 OE1 GLN X 41 35.048 29.702 17.393 0.00 1.00 1UBQ
ATOM 320 NE2 GLN X 41 37.228 30.126 17.233 0.00 1.00 1UBQ
ATOM 321 N ARG X 42 32.478 30.917 22.269 0.00 1.00 1UBQ
ATOM 322 CA ARG X 42 31.200 30.329 22.780 0.00 1.00 1UBQ
ATOM 323 C ARG X 42 30.210 30.509 21.650 0.00 1.00 1UBQ
ATOM 324 O ARG X 42 29.978 31.726 21.269 0.00 1.00 1UBQ
ATOM 325 CB ARG X 42 30.847 30.931 24.118 0.00 1.00 1UBQ
ATOM 326 CG ARG X 42 29.412 30.796 24.598 0.00 1.00 1UBQ
ATOM 327 CD ARG X 42 29.271 31.314 26.016 0.00 1.00 1UBQ
ATOM 328 NE ARG X 42 27.875 31.317 26.443 0.00 1.00 1UBQ
ATOM 329 CZ ARG X 42 27.132 32.423 26.574 0.00 1.00 1UBQ
ATOM 330 NH1 ARG X 42 27.630 33.656 26.461 0.00 1.00 1UBQ
ATOM 331 NH2 ARG X 42 25.810 32.299 26.732 0.00 1.00 1UBQ
ATOM 332 N LEU X 43 29.694 29.436 21.054 0.00 1.00 1UBQ
ATOM 333 CA LEU X 43 28.762 29.573 19.906 0.00 1.00 1UBQ
ATOM 334 C LEU X 43 27.331 29.317 20.364 0.00 1.00 1UBQ
ATOM 335 O LEU X 43 27.101 28.346 21.097 0.00 1.00 1UBQ
ATOM 336 CB LEU X 43 29.151 28.655 18.755 0.00 1.00 1UBQ
ATOM 337 CG LEU X 43 30.416 28.912 17.980 0.00 1.00 1UBQ
ATOM 338 CD1 LEU X 43 30.738 27.693 17.122 0.00 1.00 1UBQ
ATOM 339 CD2 LEU X 43 30.205 30.168 17.129 0.00 1.00 1UBQ
ATOM 340 N ILE X 44 26.436 30.232 20.004 0.00 1.00 1UBQ
ATOM 341 CA ILE X 44 25.034 30.170 20.401 0.00 1.00 1UBQ
ATOM 342 C ILE X 44 24.101 30.149 19.196 0.00 1.00 1UBQ
ATOM 343 O ILE X 44 24.196 30.948 18.287 0.00 1.00 1UBQ
ATOM 344 CB ILE X 44 24.639 31.426 21.286 0.00 1.00 1UBQ
ATOM 345 CG1 ILE X 44 25.646 31.670 22.421 0.00 1.00 1UBQ
ATOM 346 CG2 ILE X 44 23.181 31.309 21.824 0.00 1.00 1UBQ
ATOM 347 CD1 ILE X 44 25.778 30.436 23.356 0.00 1.00 1UBQ
ATOM 348 N PHE X 45 23.141 29.187 19.241 0.00 1.00 1UBQ
ATOM 349 CA PHE X 45 22.126 29.062 18.183 0.00 1.00 1UBQ
ATOM 350 C PHE X 45 20.835 28.629 18.904 0.00 1.00 1UBQ
ATOM 351 O PHE X 45 20.821 27.734 19.749 0.00 1.00 1UBQ
ATOM 352 CB PHE X 45 22.494 28.057 17.109 0.00 1.00 1UBQ
ATOM 353 CG PHE X 45 21.447 27.869 16.026 0.00 1.00 1UBQ
ATOM 354 CD1 PHE X 45 21.325 28.813 15.005 0.00 1.00 1UBQ
ATOM 355 CD2 PHE X 45 20.638 26.735 16.053 0.00 1.00 1UBQ
ATOM 356 CE1 PHE X 45 20.369 28.648 14.001 0.00 1.00 1UBQ
ATOM 357 CE2 PHE X 45 19.677 26.539 15.051 0.00 1.00 1UBQ
ATOM 358 CZ PHE X 45 19.593 27.465 14.021 0.00 1.00 1UBQ
ATOM 359 N ALA X 46 19.810 29.378 18.578 0.00 1.00 1UBQ
ATOM 360 CA ALA X 46 18.443 29.143 19.083 0.00 1.00 1UBQ
ATOM 361 C ALA X 46 18.453 28.941 20.591 0.00 1.00 1UBQ
ATOM 362 O ALA X 46 17.860 27.994 21.128 0.00 1.00 1UBQ
ATOM 363 CB ALA X 46 17.864 27.977 18.346 0.00 1.00 1UBQ
ATOM 364 N GLY X 47 19.172 29.808 21.243 0.00 1.00 1UBQ
ATOM 365 CA GLY X 47 19.399 29.894 22.655 0.00 1.00 1UBQ
ATOM 366 C GLY X 47 20.083 28.729 23.321 0.00 1.00 1UBQ
ATOM 367 O GLY X 47 19.991 28.584 24.561 0.00 1.00 1UBQ
ATOM 368 N LYS X 48 20.801 27.931 22.578 0.00 1.00 1UBQ
ATOM 369 CA LYS X 48 21.550 26.796 23.133 0.00 1.00 1UBQ
ATOM 370 C LYS X 48 23.046 27.087 22.913 0.00 1.00 1UBQ
ATOM 371 O LYS X 48 23.383 27.627 21.870 0.00 1.00 1UBQ
ATOM 372 CB LYS X 48 21.242 25.519 22.391 0.00 1.00 1UBQ
ATOM 373 CG LYS X 48 19.762 25.077 22.455 0.00 1.00 1UBQ
ATOM 374 CD LYS X 48 19.634 23.885 21.531 0.00 1.00 1UBQ
ATOM 375 CE LYS X 48 18.791 24.221 20.313 0.00 1.00 1UBQ
ATOM 376 NZ LYS X 48 17.440 24.655 20.827 0.00 1.00 1UBQ
ATOM 377 N GLN X 49 23.880 26.727 23.851 0.00 1.00 1UBQ
ATOM 378 CA GLN X 49 25.349 26.872 23.643 0.00 1.00 1UBQ
ATOM 379 C GLN X 49 25.743 25.586 22.922 0.00 1.00 1UBQ
ATOM 380 O GLN X 49 25.325 24.489 23.378 0.00 1.00 1UBQ
ATOM 381 CB GLN X 49 26.070 27.025 24.960 0.00 1.00 1UBQ
ATOM 382 CG GLN X 49 27.553 27.356 24.695 0.00 1.00 1UBQ
ATOM 383 CD GLN X 49 28.262 27.576 26.020 0.00 1.00 1UBQ
ATOM 384 OE1 GLN X 49 29.189 26.840 26.335 0.00 1.00 1UBQ
ATOM 385 NE2 GLN X 49 27.777 28.585 26.739 0.00 1.00 1UBQ
ATOM 386 N LEU X 50 26.465 25.689 21.833 0.00 1.00 1UBQ
ATOM 387 CA LEU X 50 26.826 24.521 21.012 0.00 1.00 1UBQ
ATOM 388 C LEU X 50 27.994 23.781 21.643 0.00 1.00 1UBQ
ATOM 389 O LEU X 50 28.904 24.444 22.098 0.00 1.00 1UBQ
ATOM 390 CB LEU X 50 27.043 24.992 19.571 0.00 1.00 1UBQ
ATOM 391 CG LEU X 50 25.931 25.844 18.959 0.00 1.00 1UBQ
ATOM 392 CD1 LEU X 50 26.203 26.083 17.471 0.00 1.00 1UBQ
ATOM 393 CD2 LEU X 50 24.577 25.190 19.079 0.00 1.00 1UBQ
ATOM 394 N GLU X 51 27.942 22.448 21.648 0.00 1.00 1UBQ
ATOM 395 CA GLU X 51 29.015 21.657 22.288 0.00 1.00 1UBQ
ATOM 396 C GLU X 51 29.942 21.106 21.240 0.00 1.00 1UBQ
ATOM 397 O GLU X 51 29.470 20.677 20.190 0.00 1.00 1UBQ
ATOM 398 CB GLU X 51 28.348 20.540 23.066 0.00 1.00 1UBQ
ATOM 399 CG GLU X 51 29.247 19.456 23.705 0.00 1.00 1UBQ
ATOM 400 CD GLU X 51 28.722 19.047 25.066 0.00 1.00 1UBQ
ATOM 401 OE1 GLU X 51 29.139 18.132 25.746 0.00 1.00 1UBQ
ATOM 402 OE2 GLU X 51 27.777 19.842 25.367 0.00 1.00 1UBQ
ATOM 403 N ASP X 52 31.233 21.090 21.459 0.00 1.00 1UBQ
ATOM 404 CA ASP X 52 32.262 20.670 20.514 0.00 1.00 1UBQ
ATOM 405 C ASP X 52 32.128 19.364 19.750 0.00 1.00 1UBQ
ATOM 406 O ASP X 52 32.546 19.317 18.558 0.00 1.00 1UBQ
ATOM 407 CB ASP X 52 33.638 20.716 21.242 0.00 1.00 1UBQ
ATOM 408 CG ASP X 52 34.174 22.129 21.354 0.00 1.00 1UBQ
ATOM 409 OD1 ASP X 52 35.252 22.322 21.958 0.00 1.00 1UBQ
ATOM 410 OD2 ASP X 52 33.544 23.086 20.883 0.00 1.00 1UBQ
ATOM 411 N GLY X 53 31.697 18.311 20.406 0.00 1.00 1UBQ
ATOM 412 CA GLY X 53 31.568 16.962 19.825 0.00 1.00 1UBQ
ATOM 413 C GLY X 53 30.320 16.698 19.051 0.00 1.00 1UBQ
ATOM 414 O GLY X 53 30.198 15.657 18.366 0.00 1.00 1UBQ
ATOM 415 N ARG X 54 29.340 17.594 19.076 0.00 1.00 1UBQ
ATOM 416 CA ARG X 54 28.108 17.439 18.276 0.00 1.00 1UBQ
ATOM 417 C ARG X 54 28.375 17.999 16.887 0.00 1.00 1UBQ
ATOM 418 O ARG X 54 29.326 18.786 16.690 0.00 1.00 1UBQ
ATOM 419 CB ARG X 54 26.926 18.191 18.892 0.00 1.00 1UBQ
ATOM 420 CG ARG X 54 26.621 17.799 20.352 0.00 1.00 1UBQ
ATOM 421 CD ARG X 54 26.010 16.370 20.280 0.00 1.00 1UBQ
ATOM 422 NE ARG X 54 26.975 15.521 20.942 0.00 1.00 1UBQ
ATOM 423 CZ ARG X 54 27.603 14.423 20.655 0.00 1.00 1UBQ
ATOM 424 NH1 ARG X 54 27.479 13.733 19.537 0.00 1.00 1UBQ
ATOM 425 NH2 ARG X 54 28.519 13.967 21.550 0.00 1.00 1UBQ
ATOM 426 N THR X 55 27.510 17.689 15.954 0.00 1.00 1UBQ
ATOM 427 CA THR X 55 27.574 18.192 14.563 0.00 1.00 1UBQ
ATOM 428 C THR X 55 26.482 19.280 14.432 0.00 1.00 1UBQ
ATOM 429 O THR X 55 25.609 19.388 15.287 0.00 1.00 1UBQ
ATOM 430 CB THR X 55 27.299 17.055 13.533 0.00 1.00 1UBQ
ATOM 431 OG1 THR X 55 25.925 16.611 13.913 0.00 1.00 1UBQ
ATOM 432 CG2 THR X 55 28.236 15.864 13.558 0.00 1.00 1UBQ
ATOM 433 N LEU X 56 26.585 20.063 13.378 0.00 1.00 1UBQ
ATOM 434 CA LEU X 56 25.594 21.109 13.072 0.00 1.00 1UBQ
ATOM 435 C LEU X 56 24.241 20.436 12.857 0.00 1.00 1UBQ
ATOM 436 O LEU X 56 23.264 20.951 13.329 0.00 1.00 1UBQ
ATOM 437 CB LEU X 56 26.084 21.888 11.833 0.00 1.00 1UBQ
ATOM 438 CG LEU X 56 27.426 22.616 11.902 0.00 1.00 1UBQ
ATOM 439 CD1 LEU X 56 27.718 23.341 10.578 0.00 1.00 1UBQ
ATOM 440 CD2 LEU X 56 27.380 23.721 12.955 0.00 1.00 1UBQ
ATOM 441 N SER X 57 24.240 19.233 12.246 0.00 1.00 1UBQ
ATOM 442 CA SER X 57 22.924 18.583 12.025 0.00 1.00 1UBQ
ATOM 443 C SER X 57 22.229 18.244 13.325 0.00 1.00 1UBQ
ATOM 444 O SER X 57 20.963 18.253 13.395 0.00 1.00 1UBQ
ATOM 445 CB SER X 57 23.059 17.326 11.154 0.00 1.00 1UBQ
ATOM 446 OG SER X 57 23.914 16.395 11.755 0.00 1.00 1UBQ
ATOM 447 N ASP X 58 22.997 17.978 14.366 0.00 1.00 1UBQ
ATOM 448 CA ASP X 58 22.418 17.638 15.693 0.00 1.00 1UBQ
ATOM 449 C ASP X 58 21.460 18.737 16.163 0.00 1.00 1UBQ
ATOM 450 O ASP X 58 20.497 18.506 16.900 0.00 1.00 1UBQ
ATOM 451 CB ASP X 58 23.461 17.331 16.741 0.00 1.00 1UBQ
ATOM 452 CG ASP X 58 24.184 16.016 16.619 0.00 1.00 1UBQ
ATOM 453 OD1 ASP X 58 25.303 15.894 17.152 0.00 1.00 1UBQ
ATOM 454 OD2 ASP X 58 23.572 15.107 15.975 0.00 1.00 1UBQ
ATOM 455 N TYR X 59 21.846 19.954 15.905 0.00 1.00 1UBQ
ATOM 456 CA TYR X 59 21.079 21.149 16.251 0.00 1.00 1UBQ
ATOM 457 C TYR X 59 20.142 21.590 15.149 0.00 1.00 1UBQ
ATOM 458 O TYR X 59 19.499 22.645 15.321 0.00 1.00 1UBQ
ATOM 459 CB TYR X 59 22.085 22.254 16.581 0.00 1.00 1UBQ
ATOM 460 CG TYR X 59 22.945 21.951 17.785 0.00 1.00 1UBQ
ATOM 461 CD1 TYR X 59 24.272 21.544 17.644 0.00 1.00 1UBQ
ATOM 462 CD2 TYR X 59 22.437 22.157 19.065 0.00 1.00 1UBQ
ATOM 463 CE1 TYR X 59 25.052 21.285 18.776 0.00 1.00 1UBQ
ATOM 464 CE2 TYR X 59 23.204 21.907 20.192 0.00 1.00 1UBQ
ATOM 465 CZ TYR X 59 24.517 21.470 20.030 0.00 1.00 1UBQ
ATOM 466 OH TYR X 59 25.248 21.302 21.191 0.00 1.00 1UBQ
ATOM 467 N ASN X 60 19.993 20.884 14.049 0.00 1.00 1UBQ
ATOM 468 CA ASN X 60 19.065 21.352 12.999 0.00 1.00 1UBQ
ATOM 469 C ASN X 60 19.442 22.745 12.510 0.00 1.00 1UBQ
ATOM 470 O ASN X 60 18.571 23.610 12.289 0.00 1.00 1UBQ
ATOM 471 CB ASN X 60 17.586 21.282 13.461 0.00 1.00 1UBQ
ATOM 472 CG ASN X 60 16.576 21.258 12.315 0.00 1.00 1UBQ
ATOM 473 OD1 ASN X 60 15.440 21.819 12.378 0.00 1.00 1UBQ
ATOM 474 ND2 ASN X 60 16.924 20.586 11.216 0.00 1.00 1UBQ
ATOM 475 N ILE X 61 20.717 22.964 12.260 0.00 1.00 1UBQ
ATOM 476 CA ILE X 61 21.184 24.263 11.690 0.00 1.00 1UBQ
ATOM 477 C ILE X 61 21.110 24.111 10.173 0.00 1.00 1UBQ
ATOM 478 O ILE X 61 21.841 23.198 9.686 0.00 1.00 1UBQ
ATOM 479 CB ILE X 61 22.650 24.516 12.172 0.00 1.00 1UBQ
ATOM 480 CG1 ILE X 61 22.662 24.819 13.699 0.00 1.00 1UBQ
ATOM 481 CG2 ILE X 61 23.376 25.645 11.409 0.00 1.00 1UBQ
ATOM 482 CD1 ILE X 61 24.123 24.981 14.195 0.00 1.00 1UBQ
ATOM 483 N GLN X 62 20.291 24.875 9.507 0.00 1.00 1UBQ
ATOM 484 CA GLN X 62 20.081 24.773 8.033 0.00 1.00 1UBQ
ATOM 485 C GLN X 62 20.822 25.914 7.332 0.00 1.00 1UBQ
ATOM 486 O GLN X 62 21.323 26.830 8.008 0.00 1.00 1UBQ
ATOM 487 CB GLN X 62 18.599 24.736 7.727 0.00 1.00 1UBQ
ATOM 488 CG GLN X 62 17.819 23.434 7.900 0.00 1.00 1UBQ
ATOM 489 CD GLN X 62 16.509 23.529 7.116 0.00 1.00 1UBQ
ATOM 490 OE1 GLN X 62 15.446 22.980 7.433 0.00 1.00 1UBQ
ATOM 491 NE2 GLN X 62 16.539 24.293 6.009 0.00 1.00 1UBQ
ATOM 492 N LYS X 63 20.924 25.862 6.006 0.00 1.00 1UBQ
ATOM 493 CA LYS X 63 21.656 26.847 5.240 0.00 1.00 1UBQ
ATOM 494 C LYS X 63 21.127 28.240 5.574 0.00 1.00 1UBQ
ATOM 495 O LYS X 63 19.958 28.465 5.842 0.00 1.00 1UBQ
ATOM 496 CB LYS X 63 21.631 26.642 3.731 0.00 1.00 1UBQ
ATOM 497 CG LYS X 63 20.210 26.423 3.175 0.00 1.00 1UBQ
ATOM 498 CD LYS X 63 20.268 26.589 1.656 0.00 1.00 1UBQ
ATOM 499 CE LYS X 63 19.202 25.857 0.891 0.00 1.00 1UBQ
ATOM 500 NZ LYS X 63 17.884 26.544 1.075 0.00 1.00 1UBQ
ATOM 501 N GLU X 64 22.099 29.163 5.605 0.00 1.00 1UBQ
ATOM 502 CA GLU X 64 21.907 30.563 5.881 0.00 1.00 1UBQ
ATOM 503 C GLU X 64 21.466 30.953 7.261 0.00 1.00 1UBQ
ATOM 504 O GLU X 64 21.066 32.112 7.533 0.00 1.00 1UBQ
ATOM 505 CB GLU X 64 21.023 31.223 4.784 0.00 1.00 1UBQ
ATOM 506 CG GLU X 64 21.861 31.342 3.474 0.00 1.00 1UBQ
ATOM 507 CD GLU X 64 21.156 30.726 2.311 0.00 1.00 1UBQ
ATOM 508 OE1 GLU X 64 19.942 30.793 2.170 0.00 1.00 1UBQ
ATOM 509 OE2 GLU X 64 21.954 30.152 1.535 0.00 1.00 1UBQ
ATOM 510 N SER X 65 21.674 30.034 8.191 0.00 1.00 1UBQ
ATOM 511 CA SER X 65 21.419 30.253 9.620 0.00 1.00 1UBQ
ATOM 512 C SER X 65 22.504 31.228 10.136 0.00 1.00 1UBQ
ATOM 513 O SER X 65 23.579 31.321 9.554 0.00 1.00 1UBQ
ATOM 514 CB SER X 65 21.637 28.923 10.353 0.00 1.00 1UBQ
ATOM 515 OG SER X 65 20.544 28.047 10.059 0.00 1.00 1UBQ
ATOM 516 N THR X 66 22.241 31.873 11.241 0.00 1.00 1UBQ
ATOM 517 CA THR X 66 23.212 32.762 11.891 0.00 1.00 1UBQ
ATOM 518 C THR X 66 23.509 32.224 13.290 0.00 1.00 1UBQ
ATOM 519 O THR X 66 22.544 31.942 14.034 0.00 1.00 1UBQ
ATOM 520 CB THR X 66 22.699 34.267 11.985 0.00 1.00 1UBQ
ATOM 521 OG1 THR X 66 22.495 34.690 10.589 0.00 1.00 1UBQ
ATOM 522 CG2 THR X 66 23.727 35.131 12.722 0.00 1.00 1UBQ
ATOM 523 N LEU X 67 24.790 32.021 13.618 0.00 1.00 1UBQ
ATOM 524 CA LEU X 67 25.149 31.609 14.980 0.00 1.00 1UBQ
ATOM 525 C LEU X 67 25.698 32.876 15.669 0.00 1.00 1UBQ
ATOM 526 O LEU X 67 26.158 33.730 14.894 0.00 1.00 1UBQ
ATOM 527 CB LEU X 67 26.310 30.594 14.967 0.00 1.00 1UBQ
ATOM 528 CG LEU X 67 26.290 29.480 13.960 0.00 1.00 1UBQ
ATOM 529 CD1 LEU X 67 27.393 28.442 14.229 0.00 1.00 1UBQ
ATOM 530 CD2 LEU X 67 24.942 28.807 13.952 0.00 1.00 1UBQ
ATOM 531 N HIS X 68 25.621 32.945 16.950 0.00 1.00 1UBQ
ATOM 532 CA HIS X 68 26.179 34.127 17.650 0.00 1.00 1UBQ
ATOM 533 C HIS X 68 27.475 33.651 18.304 0.00 1.00 1UBQ
ATOM 534 O HIS X 68 27.507 32.587 18.958 0.00 1.00 1UBQ
ATOM 535 CB HIS X 68 25.214 34.565 18.780 0.00 1.00 1UBQ
ATOM 536 CG HIS X 68 23.978 35.121 18.126 0.00 1.00 1UBQ
ATOM 537 ND1 HIS X 68 23.853 36.432 17.781 0.00 1.00 1UBQ
ATOM 538 CD2 HIS X 68 22.824 34.514 17.782 0.00 1.00 1UBQ
ATOM 539 CE1 HIS X 68 22.674 36.627 17.200 0.00 1.00 1UBQ
ATOM 540 NE2 HIS X 68 22.045 35.455 17.173 0.00 1.00 1UBQ
ATOM 541 N LEU X 69 28.525 34.447 18.189 0.00 1.00 1UBQ
ATOM 542 CA LEU X 69 29.801 34.145 18.829 0.00 1.00 1UBQ
ATOM 543 C LEU X 69 30.052 35.042 20.004 0.00 1.00 1UBQ
ATOM 544 O LEU X 69 30.105 36.305 19.788 0.00 1.00 1UBQ
ATOM 545 CB LEU X 69 30.925 34.304 17.753 0.00 1.00 1UBQ
ATOM 546 CG LEU X 69 32.345 34.183 18.358 0.00 1.00 1UBQ
ATOM 547 CD1 LEU X 69 32.555 32.783 18.870 0.00 1.00 1UBQ
ATOM 548 CD2 LEU X 69 33.361 34.491 17.245 0.00 1.00 1UBQ
ATOM 549 N VAL X 70 30.124 34.533 21.191 0.00 1.00 1UBQ
ATOM 550 CA VAL X 70 30.479 35.369 22.374 0.00 1.00 1UBQ
ATOM 551 C VAL X 70 31.901 34.910 22.728 0.00 1.00 1UBQ
ATOM 552 O VAL X 70 32.190 33.696 22.635 0.00 1.00 1UBQ
ATOM 553 CB VAL X 70 29.472 35.181 23.498 0.00 1.00 1UBQ
ATOM 554 CG1 VAL X 70 29.821 35.957 24.765 0.00 1.00 1UBQ
ATOM 555 CG2 VAL X 70 28.049 35.454 23.071 0.00 1.00 1UBQ
ATOM 556 N LEU X 71 32.763 35.831 23.090 0.00 1.00 1UBQ
ATOM 557 CA LEU X 71 34.145 35.472 23.481 0.00 1.00 1UBQ
ATOM 558 C LEU X 71 34.239 35.353 24.979 0.00 1.00 1UBQ
ATOM 559 O LEU X 71 33.707 36.197 25.728 0.00 1.00 1UBQ
ATOM 560 CB LEU X 71 35.114 36.564 22.907 0.00 1.00 1UBQ
ATOM 561 CG LEU X 71 35.926 35.979 21.737 0.00 1.00 1UBQ
ATOM 562 CD1 LEU X 71 35.003 35.084 20.920 0.00 1.00 1UBQ
ATOM 563 CD2 LEU X 71 36.533 37.087 20.917 0.00 1.00 1UBQ
ATOM 564 N ARG X 72 34.930 34.384 25.451 0.00 1.00 1UBQ
ATOM 565 CA ARG X 72 35.161 34.174 26.896 0.00 1.00 1UBQ
ATOM 566 C ARG X 72 36.671 34.296 27.089 0.00 1.00 1UBQ
ATOM 567 O ARG X 72 37.305 33.233 26.795 0.00 1.00 1UBQ
ATOM 568 CB ARG X 72 34.717 32.760 27.286 0.00 1.00 1UBQ
ATOM 569 CG ARG X 72 35.752 32.054 28.160 0.00 1.00 1UBQ
ATOM 570 CD ARG X 72 35.612 30.577 28.044 0.00 1.00 1UBQ
ATOM 571 NE ARG X 72 35.040 30.252 26.730 0.00 1.00 1UBQ
ATOM 572 CZ ARG X 72 34.338 29.103 26.650 0.00 1.00 1UBQ
ATOM 573 NH1 ARG X 72 34.110 28.437 27.768 0.00 1.00 1UBQ
ATOM 574 NH2 ARG X 72 34.014 28.657 25.457 0.00 1.00 1UBQ
ATOM 575 N LEU X 73 37.197 35.397 27.513 0.45 1.00 1UBQ
ATOM 576 CA LEU X 73 38.668 35.502 27.680 0.45 1.00 1UBQ
ATOM 577 C LEU X 73 39.076 34.931 29.031 0.45 1.00 1UBQ
ATOM 578 O LEU X 73 38.297 34.946 29.996 0.45 1.00 1UBQ
ATOM 579 CB LEU X 73 39.080 36.941 27.406 0.45 1.00 1UBQ
ATOM 580 CG LEU X 73 39.502 37.340 26.002 0.45 1.00 1UBQ
ATOM 581 CD1 LEU X 73 38.684 36.647 24.923 0.45 1.00 1UBQ
ATOM 582 CD2 LEU X 73 39.337 38.854 25.862 0.45 1.00 1UBQ
ATOM 583 N ARG X 74 40.294 34.412 29.045 0.45 1.00 1UBQ
ATOM 584 CA ARG X 74 40.873 33.802 30.253 0.45 1.00 1UBQ
ATOM 585 C ARG X 74 41.765 34.829 30.944 0.45 1.00 1UBQ
ATOM 586 O ARG X 74 42.945 34.994 30.583 0.45 1.00 1UBQ
ATOM 587 CB ARG X 74 41.651 32.529 29.923 0.45 1.00 1UBQ
ATOM 588 CG ARG X 74 41.608 31.444 30.989 0.45 1.00 1UBQ
ATOM 589 CD ARG X 74 41.896 30.080 30.456 0.45 1.00 1UBQ
ATOM 590 NE ARG X 74 43.311 29.735 30.563 0.45 1.00 1UBQ
ATOM 591 CZ ARG X 74 44.174 29.905 29.554 0.45 1.00 1UBQ
ATOM 592 NH1 ARG X 74 43.754 30.312 28.356 0.45 1.00 1UBQ
ATOM 593 NH2 ARG X 74 45.477 29.726 29.763 0.45 1.00 1UBQ
ATOM 594 N GLY X 75 41.165 35.531 31.898 0.25 1.00 1UBQ
ATOM 595 CA GLY X 75 41.845 36.550 32.686 0.25 1.00 1UBQ
ATOM 596 C GLY X 75 41.251 37.941 32.588 0.25 1.00 1UBQ
ATOM 597 O GLY X 75 41.102 38.523 31.500 0.25 1.00 1UBQ
ATOM 598 N GLY X 76 40.946 38.472 33.757 0.25 1.00 1UBQ
ATOM 599 CA GLY X 76 40.373 39.813 33.944 0.25 1.00 1UBQ
ATOM 600 C GLY X 76 40.031 39.992 35.432 0.25 1.00 1UBQ
ATOM 601 O GLY X 76 38.933 40.525 35.687 0.25 1.00 1UBQ
ATOM 602 OXT GLY X 76 40.862 39.575 36.251 0.25 1.00 1UBQ
ATOM 603 O HOH X 1 45.747 30.081 19.708 0.00 2.00 1UBQ
ATOM 604 O HOH X 2 19.168 31.868 17.050 0.00 2.00 1UBQ
ATOM 605 O HOH X 3 32.010 38.387 19.636 0.00 2.00 1UBQ
ATOM 606 O HOH X 4 42.084 27.361 21.953 0.00 2.00 1UBQ
ATOM 607 O HOH X 5 21.314 20.644 8.719 0.00 2.00 1UBQ
ATOM 608 O HOH X 6 31.965 38.637 3.699 0.00 2.00 1UBQ
ATOM 609 O HOH X 7 27.707 15.908 4.653 0.00 2.00 1UBQ
ATOM 610 O HOH X 8 19.969 32.720 14.769 0.00 2.00 1UBQ
ATOM 611 O HOH X 9 29.847 13.577 10.864 0.00 2.00 1UBQ
ATOM 612 O HOH X 10 23.893 27.864 1.501 0.00 2.00 1UBQ
ATOM 613 O HOH X 11 19.638 23.312 4.775 0.00 2.00 1UBQ
ATOM 614 O HOH X 12 34.628 29.369 4.779 0.00 2.00 1UBQ
ATOM 615 O HOH X 13 42.240 24.744 25.707 0.00 2.00 1UBQ
ATOM 616 O HOH X 14 30.290 42.500 8.820 0.00 2.00 1UBQ
ATOM 617 O HOH X 15 24.512 39.162 10.841 0.00 2.00 1UBQ
ATOM 618 O HOH X 16 26.557 43.450 19.940 0.00 2.00 1UBQ
ATOM 619 O HOH X 17 42.535 22.385 13.872 0.00 2.00 1UBQ
ATOM 620 O HOH X 18 42.440 26.381 12.686 0.00 2.00 1UBQ
ATOM 621 O HOH X 19 22.651 14.457 13.085 0.00 2.00 1UBQ
ATOM 622 O HOH X 20 35.325 26.551 23.202 0.00 2.00 1UBQ
ATOM 623 O HOH X 21 23.629 20.940 3.146 0.00 2.00 1UBQ
ATOM 624 O HOH X 22 25.928 21.774 2.325 0.00 2.00 1UBQ
ATOM 625 O HOH X 23 33.388 21.973 5.659 0.00 2.00 1UBQ
ATOM 626 O HOH X 24 18.326 23.911 17.697 0.00 2.00 1UBQ
ATOM 627 O HOH X 25 18.160 27.072 10.662 0.00 2.00 1UBQ
ATOM 628 O HOH X 26 34.746 17.167 18.219 0.00 2.00 1UBQ
ATOM 629 O HOH X 27 19.801 32.364 20.210 0.00 2.00 1UBQ
ATOM 630 O HOH X 28 30.285 26.829 22.191 0.00 2.00 1UBQ
ATOM 631 O HOH X 29 44.612 32.306 16.961 0.00 2.00 1UBQ
ATOM 632 O HOH X 30 16.287 25.999 13.142 0.78 2.00 1UBQ
ATOM 633 O HOH X 31 27.101 42.135 15.494 0.51 2.00 1UBQ
ATOM 634 O HOH X 32 37.209 23.795 21.367 0.74 2.00 1UBQ
ATOM 635 O HOH X 33 19.582 32.034 -0.685 0.49 2.00 1UBQ
ATOM 636 O HOH X 34 28.824 25.094 0.886 0.77 2.00 1UBQ
ATOM 637 O HOH X 35 25.146 19.162 25.323 0.87 2.00 1UBQ
ATOM 638 O HOH X 36 20.747 37.769 14.674 0.85 2.00 1UBQ
ATOM 639 O HOH X 37 16.035 17.841 8.765 0.61 2.00 1UBQ
ATOM 640 O HOH X 38 35.712 46.814 12.926 0.48 2.00 1UBQ
ATOM 641 O HOH X 39 15.570 27.475 7.482 0.51 2.00 1UBQ
ATOM 642 O HOH X 40 33.447 21.075 2.918 0.59 2.00 1UBQ
ATOM 643 O HOH X 41 41.116 39.021 13.061 0.63 2.00 1UBQ
ATOM 644 O HOH X 42 32.346 13.689 18.912 0.48 2.00 1UBQ
ATOM 645 O HOH X 43 31.197 13.048 7.920 0.71 2.00 1UBQ
ATOM 646 O HOH X 44 42.853 39.375 29.308 0.64 2.00 1UBQ
ATOM 647 O HOH X 45 39.646 23.959 9.699 0.41 2.00 1UBQ
ATOM 648 O HOH X 46 34.405 45.181 13.420 0.87 2.00 1UBQ
ATOM 649 O HOH X 47 26.517 24.300 27.592 0.41 2.00 1UBQ
ATOM 650 O HOH X 48 40.740 38.734 9.602 0.45 2.00 1UBQ
ATOM 651 O HOH X 49 31.494 18.276 23.170 0.67 2.00 1UBQ
ATOM 652 O HOH X 50 37.752 30.947 1.059 0.87 2.00 1UBQ
ATOM 653 O HOH X 51 31.771 16.941 7.511 0.64 2.00 1UBQ
ATOM 654 O HOH X 52 41.628 24.537 10.145 0.57 2.00 1UBQ
ATOM 655 O HOH X 53 28.988 22.175 -1.744 0.56 2.00 1UBQ
ATOM 656 O HOH X 54 14.882 16.539 10.692 0.53 2.00 1UBQ
ATOM 657 O HOH X 55 32.589 40.385 7.523 0.36 2.00 1UBQ
ATOM 658 O HOH X 56 38.363 30.369 5.579 0.49 2.00 1UBQ
ATOM 659 O HOH X 57 27.841 46.062 17.589 0.81 2.00 1UBQ
ATOM 660 O HOH X 58 37.667 43.421 17.000 0.50 2.00 1UBQ
END

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