USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0921 (180deg=-0.135) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.478 X(o=-0.48,f=-0.13) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 20 GLN : amide:sc= -0.203 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.235 0.457 -2.214 1.00 0.00 N ATOM 2 CA GLY A 1 -1.029 -0.103 -2.795 1.00 0.00 C ATOM 3 C GLY A 1 0.232 0.489 -2.197 1.00 0.00 C ATOM 4 O GLY A 1 0.174 1.471 -1.457 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.767 -0.293 -1.728 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.979 1.198 -1.531 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.824 0.868 -2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.025 -1.183 -2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.033 0.071 -3.871 1.00 0.00 H new ATOM 10 N ALA A 2 1.375 -0.109 -2.518 1.00 0.00 N ATOM 11 CA ALA A 2 2.655 0.366 -2.008 1.00 0.00 C ATOM 12 C ALA A 2 2.986 1.749 -2.557 1.00 0.00 C ATOM 13 O ALA A 2 3.676 2.535 -1.909 1.00 0.00 O ATOM 14 CB ALA A 2 3.760 -0.621 -2.355 1.00 0.00 C ATOM 0 H ALA A 2 1.440 -0.923 -3.129 1.00 0.00 H new ATOM 0 HA ALA A 2 2.580 0.444 -0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.711 -0.254 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.536 -1.590 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.826 -0.728 -3.438 1.00 0.00 H new ATOM 20 N MET A 3 2.490 2.039 -3.756 1.00 0.00 N ATOM 21 CA MET A 3 2.734 3.328 -4.392 1.00 0.00 C ATOM 22 C MET A 3 1.732 4.371 -3.907 1.00 0.00 C ATOM 23 O MET A 3 2.019 5.568 -3.908 1.00 0.00 O ATOM 24 CB MET A 3 2.652 3.194 -5.914 1.00 0.00 C ATOM 25 CG MET A 3 3.856 2.499 -6.528 1.00 0.00 C ATOM 26 SD MET A 3 5.341 3.521 -6.493 1.00 0.00 S ATOM 27 CE MET A 3 6.617 2.264 -6.485 1.00 0.00 C ATOM 0 H MET A 3 1.917 1.399 -4.306 1.00 0.00 H new ATOM 0 HA MET A 3 3.736 3.657 -4.117 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.751 2.639 -6.174 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.553 4.187 -6.353 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.047 1.570 -5.991 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.629 2.231 -7.560 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.597 2.741 -6.464 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.501 1.633 -5.603 1.00 0.00 H new ATOM 0 HE3 MET A 3 6.530 1.652 -7.383 1.00 0.00 H new ATOM 37 N ALA A 4 0.557 3.909 -3.493 1.00 0.00 N ATOM 38 CA ALA A 4 -0.486 4.802 -3.003 1.00 0.00 C ATOM 39 C ALA A 4 0.043 5.709 -1.897 1.00 0.00 C ATOM 40 O ALA A 4 -0.376 6.860 -1.769 1.00 0.00 O ATOM 41 CB ALA A 4 -1.678 3.999 -2.505 1.00 0.00 C ATOM 0 H ALA A 4 0.303 2.921 -3.487 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.808 5.433 -3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.449 4.679 -2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.079 3.399 -3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.362 3.343 -1.694 1.00 0.00 H new ATOM 47 N THR A 5 0.966 5.183 -1.097 1.00 0.00 N ATOM 48 CA THR A 5 1.550 5.945 -0.001 1.00 0.00 C ATOM 49 C THR A 5 2.101 7.279 -0.490 1.00 0.00 C ATOM 50 O THR A 5 2.113 8.265 0.248 1.00 0.00 O ATOM 51 CB THR A 5 2.681 5.158 0.690 1.00 0.00 C ATOM 52 OG1 THR A 5 3.103 5.844 1.873 1.00 0.00 O ATOM 53 CG2 THR A 5 3.865 4.977 -0.248 1.00 0.00 C ATOM 0 H THR A 5 1.325 4.232 -1.188 1.00 0.00 H new ATOM 0 HA THR A 5 0.751 6.127 0.718 1.00 0.00 H new ATOM 0 HB THR A 5 2.297 4.174 0.959 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.821 5.337 2.307 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.651 4.419 0.261 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.546 4.428 -1.134 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.247 5.954 -0.544 1.00 0.00 H new ATOM 61 N ARG A 6 2.555 7.305 -1.738 1.00 0.00 N ATOM 62 CA ARG A 6 3.107 8.520 -2.326 1.00 0.00 C ATOM 63 C ARG A 6 2.034 9.596 -2.458 1.00 0.00 C ATOM 64 O ARG A 6 2.158 10.682 -1.893 1.00 0.00 O ATOM 65 CB ARG A 6 3.714 8.218 -3.697 1.00 0.00 C ATOM 66 CG ARG A 6 4.851 9.152 -4.079 1.00 0.00 C ATOM 67 CD ARG A 6 5.685 8.580 -5.214 1.00 0.00 C ATOM 68 NE ARG A 6 6.733 9.503 -5.643 1.00 0.00 N ATOM 69 CZ ARG A 6 7.483 9.313 -6.722 1.00 0.00 C ATOM 70 NH1 ARG A 6 7.302 8.239 -7.479 1.00 0.00 N ATOM 71 NH2 ARG A 6 8.417 10.198 -7.047 1.00 0.00 N ATOM 0 H ARG A 6 2.552 6.498 -2.362 1.00 0.00 H new ATOM 0 HA ARG A 6 3.889 8.891 -1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.080 7.191 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.932 8.283 -4.453 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.445 10.119 -4.376 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.487 9.327 -3.211 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.137 7.641 -4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.037 8.349 -6.059 1.00 0.00 H new ATOM 0 HE ARG A 6 6.898 10.339 -5.083 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.585 7.556 -7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.880 8.096 -8.307 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.559 11.025 -6.468 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.993 10.051 -7.876 1.00 0.00 H new ATOM 85 N GLN A 7 0.982 9.286 -3.209 1.00 0.00 N ATOM 86 CA GLN A 7 -0.112 10.228 -3.417 1.00 0.00 C ATOM 87 C GLN A 7 -0.753 10.618 -2.089 1.00 0.00 C ATOM 88 O GLN A 7 -1.327 11.699 -1.960 1.00 0.00 O ATOM 89 CB GLN A 7 -1.164 9.622 -4.347 1.00 0.00 C ATOM 90 CG GLN A 7 -2.206 10.623 -4.820 1.00 0.00 C ATOM 91 CD GLN A 7 -1.616 11.712 -5.694 1.00 0.00 C ATOM 92 OE1 GLN A 7 -1.107 11.442 -6.783 1.00 0.00 O ATOM 93 NE2 GLN A 7 -1.679 12.951 -5.221 1.00 0.00 N ATOM 0 H GLN A 7 0.864 8.391 -3.683 1.00 0.00 H new ATOM 0 HA GLN A 7 0.297 11.126 -3.880 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.665 9.192 -5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.666 8.804 -3.830 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.983 10.098 -5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.686 11.078 -3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.110 13.129 -4.314 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.297 13.725 -5.765 1.00 0.00 H new ATOM 102 N ALA A 8 -0.652 9.730 -1.105 1.00 0.00 N ATOM 103 CA ALA A 8 -1.221 9.983 0.213 1.00 0.00 C ATOM 104 C ALA A 8 -0.667 11.271 0.812 1.00 0.00 C ATOM 105 O ALA A 8 -1.388 12.020 1.472 1.00 0.00 O ATOM 106 CB ALA A 8 -0.949 8.807 1.139 1.00 0.00 C ATOM 0 H ALA A 8 -0.182 8.829 -1.196 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.299 10.101 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.379 9.009 2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.399 7.905 0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.127 8.663 1.238 1.00 0.00 H new ATOM 112 N ARG A 9 0.617 11.522 0.579 1.00 0.00 N ATOM 113 CA ARG A 9 1.268 12.719 1.097 1.00 0.00 C ATOM 114 C ARG A 9 0.479 13.972 0.725 1.00 0.00 C ATOM 115 O ARG A 9 0.346 14.895 1.529 1.00 0.00 O ATOM 116 CB ARG A 9 2.696 12.824 0.558 1.00 0.00 C ATOM 117 CG ARG A 9 3.648 13.550 1.494 1.00 0.00 C ATOM 118 CD ARG A 9 5.061 12.996 1.390 1.00 0.00 C ATOM 119 NE ARG A 9 5.848 13.690 0.374 1.00 0.00 N ATOM 120 CZ ARG A 9 6.381 14.893 0.553 1.00 0.00 C ATOM 121 NH1 ARG A 9 6.214 15.532 1.703 1.00 0.00 N ATOM 122 NH2 ARG A 9 7.085 15.459 -0.419 1.00 0.00 N ATOM 0 H ARG A 9 1.227 10.912 0.035 1.00 0.00 H new ATOM 0 HA ARG A 9 1.302 12.641 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.079 11.821 0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.676 13.343 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.654 14.614 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.294 13.456 2.520 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.557 13.085 2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.017 11.933 1.151 1.00 0.00 H new ATOM 0 HE ARG A 9 5.996 13.225 -0.522 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.675 15.100 2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.625 16.456 1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.217 14.970 -1.304 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.494 16.383 -0.281 1.00 0.00 H new ATOM 136 N ARG A 10 -0.040 13.996 -0.498 1.00 0.00 N ATOM 137 CA ARG A 10 -0.814 15.135 -0.977 1.00 0.00 C ATOM 138 C ARG A 10 -2.177 15.193 -0.293 1.00 0.00 C ATOM 139 O ARG A 10 -2.573 16.230 0.236 1.00 0.00 O ATOM 140 CB ARG A 10 -0.996 15.053 -2.494 1.00 0.00 C ATOM 141 CG ARG A 10 0.294 15.250 -3.273 1.00 0.00 C ATOM 142 CD ARG A 10 0.531 16.717 -3.598 1.00 0.00 C ATOM 143 NE ARG A 10 1.807 16.928 -4.277 1.00 0.00 N ATOM 144 CZ ARG A 10 2.276 18.128 -4.602 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.579 19.217 -4.311 1.00 0.00 N ATOM 146 NH2 ARG A 10 3.446 18.239 -5.219 1.00 0.00 N ATOM 0 H ARG A 10 0.061 13.240 -1.175 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.265 16.044 -0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.420 14.082 -2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.718 15.807 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.133 14.865 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.254 14.673 -4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.280 17.084 -4.227 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.509 17.300 -2.677 1.00 0.00 H new ATOM 0 HE ARG A 10 2.368 16.110 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.680 19.135 -3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.942 20.137 -4.562 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.985 17.403 -5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.806 19.160 -5.468 1.00 0.00 H new ATOM 160 N ASN A 11 -2.889 14.071 -0.310 1.00 0.00 N ATOM 161 CA ASN A 11 -4.209 13.995 0.308 1.00 0.00 C ATOM 162 C ASN A 11 -4.161 14.480 1.754 1.00 0.00 C ATOM 163 O ASN A 11 -5.097 15.119 2.235 1.00 0.00 O ATOM 164 CB ASN A 11 -4.736 12.559 0.257 1.00 0.00 C ATOM 165 CG ASN A 11 -5.496 12.268 -1.023 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.437 12.979 -1.375 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.089 11.217 -1.726 1.00 0.00 N ATOM 0 H ASN A 11 -2.575 13.203 -0.744 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.883 14.643 -0.252 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.900 11.865 0.346 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.389 12.384 1.112 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.561 10.971 -2.596 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.304 10.656 -1.396 1.00 0.00 H new ATOM 174 N ARG A 12 -3.066 14.171 2.440 1.00 0.00 N ATOM 175 CA ARG A 12 -2.897 14.575 3.831 1.00 0.00 C ATOM 176 C ARG A 12 -3.051 16.086 3.981 1.00 0.00 C ATOM 177 O ARG A 12 -3.678 16.565 4.926 1.00 0.00 O ATOM 178 CB ARG A 12 -1.525 14.138 4.348 1.00 0.00 C ATOM 179 CG ARG A 12 -1.442 12.656 4.675 1.00 0.00 C ATOM 180 CD ARG A 12 -0.095 12.295 5.283 1.00 0.00 C ATOM 181 NE ARG A 12 0.166 13.036 6.514 1.00 0.00 N ATOM 182 CZ ARG A 12 1.316 12.980 7.175 1.00 0.00 C ATOM 183 NH1 ARG A 12 2.307 12.222 6.726 1.00 0.00 N ATOM 184 NH2 ARG A 12 1.478 13.684 8.288 1.00 0.00 N ATOM 0 H ARG A 12 -2.283 13.642 2.056 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.673 14.087 4.422 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.770 14.379 3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.283 14.713 5.242 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.239 12.390 5.369 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.601 12.073 3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.066 11.225 5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.695 12.501 4.561 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.576 13.629 6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.187 11.680 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.189 12.181 7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.719 14.269 8.637 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.362 13.640 8.795 1.00 0.00 H new ATOM 198 N ARG A 13 -2.475 16.830 3.043 1.00 0.00 N ATOM 199 CA ARG A 13 -2.547 18.286 3.071 1.00 0.00 C ATOM 200 C ARG A 13 -3.951 18.768 2.717 1.00 0.00 C ATOM 201 O ARG A 13 -4.435 19.758 3.266 1.00 0.00 O ATOM 202 CB ARG A 13 -1.530 18.887 2.100 1.00 0.00 C ATOM 203 CG ARG A 13 -0.167 19.138 2.725 1.00 0.00 C ATOM 204 CD ARG A 13 0.634 17.851 2.851 1.00 0.00 C ATOM 205 NE ARG A 13 1.786 18.008 3.734 1.00 0.00 N ATOM 206 CZ ARG A 13 1.702 18.004 5.060 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.525 17.852 5.652 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.796 18.152 5.796 1.00 0.00 N ATOM 0 H ARG A 13 -1.953 16.449 2.254 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.312 18.617 4.083 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.412 18.216 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.922 19.828 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.387 19.854 2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.294 19.586 3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.010 17.059 3.233 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.974 17.537 1.864 1.00 0.00 H new ATOM 0 HE ARG A 13 2.706 18.127 3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.318 17.738 5.089 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.463 17.849 6.670 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.703 18.269 5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.730 18.149 6.814 1.00 0.00 H new ATOM 222 N ARG A 14 -4.599 18.062 1.796 1.00 0.00 N ATOM 223 CA ARG A 14 -5.946 18.419 1.368 1.00 0.00 C ATOM 224 C ARG A 14 -6.922 18.362 2.539 1.00 0.00 C ATOM 225 O ARG A 14 -7.877 19.136 2.602 1.00 0.00 O ATOM 226 CB ARG A 14 -6.414 17.481 0.254 1.00 0.00 C ATOM 227 CG ARG A 14 -7.396 18.125 -0.712 1.00 0.00 C ATOM 228 CD ARG A 14 -8.153 17.081 -1.517 1.00 0.00 C ATOM 229 NE ARG A 14 -8.958 17.683 -2.576 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.937 17.046 -3.208 1.00 0.00 C ATOM 231 NH1 ARG A 14 -10.231 15.793 -2.889 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.624 17.661 -4.161 1.00 0.00 N ATOM 0 H ARG A 14 -4.213 17.240 1.332 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.921 19.440 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.545 17.131 -0.304 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.880 16.603 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.103 18.741 -0.156 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.859 18.789 -1.389 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.445 16.378 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.799 16.509 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.757 18.646 -2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.705 15.316 -2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.983 15.306 -3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.401 18.625 -4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.376 17.170 -4.645 1.00 0.00 H new ATOM 246 N ARG A 15 -6.675 17.440 3.464 1.00 0.00 N ATOM 247 CA ARG A 15 -7.533 17.280 4.632 1.00 0.00 C ATOM 248 C ARG A 15 -7.675 18.599 5.387 1.00 0.00 C ATOM 249 O ARG A 15 -8.707 18.866 6.002 1.00 0.00 O ATOM 250 CB ARG A 15 -6.969 16.206 5.563 1.00 0.00 C ATOM 251 CG ARG A 15 -8.018 15.558 6.452 1.00 0.00 C ATOM 252 CD ARG A 15 -7.518 14.249 7.042 1.00 0.00 C ATOM 253 NE ARG A 15 -8.409 13.740 8.080 1.00 0.00 N ATOM 254 CZ ARG A 15 -8.081 12.761 8.915 1.00 0.00 C ATOM 255 NH1 ARG A 15 -6.888 12.188 8.835 1.00 0.00 N ATOM 256 NH2 ARG A 15 -8.947 12.352 9.834 1.00 0.00 N ATOM 0 H ARG A 15 -5.888 16.793 3.427 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.519 16.970 4.287 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.486 15.434 4.963 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.197 16.651 6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.287 16.242 7.257 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.924 15.375 5.874 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.424 13.507 6.249 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.522 14.397 7.460 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.335 14.159 8.169 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.219 12.499 8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.639 11.436 9.478 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.866 12.790 9.900 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.694 11.600 10.475 1.00 0.00 H new ATOM 270 N TRP A 16 -6.631 19.419 5.334 1.00 0.00 N ATOM 271 CA TRP A 16 -6.639 20.710 6.013 1.00 0.00 C ATOM 272 C TRP A 16 -7.641 21.660 5.366 1.00 0.00 C ATOM 273 O TRP A 16 -8.499 22.226 6.043 1.00 0.00 O ATOM 274 CB TRP A 16 -5.241 21.330 5.990 1.00 0.00 C ATOM 275 CG TRP A 16 -5.187 22.695 6.606 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.374 23.009 7.922 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.929 23.931 5.930 1.00 0.00 C ATOM 278 NE1 TRP A 16 -5.248 24.365 8.105 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.975 24.953 6.898 1.00 0.00 C ATOM 280 CE3 TRP A 16 -4.663 24.274 4.601 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.765 26.292 6.578 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -4.455 25.603 4.285 1.00 0.00 C ATOM 283 CH2 TRP A 16 -4.507 26.598 5.269 1.00 0.00 C ATOM 0 H TRP A 16 -5.769 19.213 4.829 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.939 20.546 7.048 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.551 20.673 6.519 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.895 21.391 4.958 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.589 22.296 8.704 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.342 24.854 8.995 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -4.621 23.514 3.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.804 27.061 7.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -4.249 25.879 3.261 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.340 27.628 4.989 1.00 0.00 H new ATOM 294 N ARG A 17 -7.527 21.829 4.053 1.00 0.00 N ATOM 295 CA ARG A 17 -8.423 22.711 3.316 1.00 0.00 C ATOM 296 C ARG A 17 -9.882 22.355 3.587 1.00 0.00 C ATOM 297 O ARG A 17 -10.719 23.235 3.783 1.00 0.00 O ATOM 298 CB ARG A 17 -8.137 22.626 1.815 1.00 0.00 C ATOM 299 CG ARG A 17 -8.486 23.895 1.055 1.00 0.00 C ATOM 300 CD ARG A 17 -9.987 24.137 1.034 1.00 0.00 C ATOM 301 NE ARG A 17 -10.397 24.937 -0.116 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.296 26.261 -0.164 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.802 26.929 0.870 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.690 26.919 -1.246 1.00 0.00 N ATOM 0 H ARG A 17 -6.823 21.367 3.478 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.247 23.732 3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.080 22.403 1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.700 21.794 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.986 24.746 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.114 23.822 0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.508 23.180 1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.285 24.643 1.952 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.782 24.453 -0.927 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.499 26.426 1.704 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.725 27.945 0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.071 26.409 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.612 27.935 -1.281 1.00 0.00 H new ATOM 318 N GLU A 18 -10.177 21.059 3.597 1.00 0.00 N ATOM 319 CA GLU A 18 -11.535 20.588 3.843 1.00 0.00 C ATOM 320 C GLU A 18 -12.009 20.995 5.235 1.00 0.00 C ATOM 321 O GLU A 18 -13.203 21.190 5.464 1.00 0.00 O ATOM 322 CB GLU A 18 -11.605 19.066 3.693 1.00 0.00 C ATOM 323 CG GLU A 18 -11.624 18.597 2.248 1.00 0.00 C ATOM 324 CD GLU A 18 -13.001 18.691 1.622 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.336 19.768 1.085 1.00 0.00 O ATOM 326 OE2 GLU A 18 -13.745 17.689 1.668 1.00 0.00 O ATOM 0 H GLU A 18 -9.495 20.317 3.438 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.192 21.050 3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.749 18.620 4.200 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.500 18.701 4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.923 19.196 1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.277 17.565 2.200 1.00 0.00 H new ATOM 333 N ARG A 19 -11.064 21.122 6.161 1.00 0.00 N ATOM 334 CA ARG A 19 -11.384 21.504 7.532 1.00 0.00 C ATOM 335 C ARG A 19 -11.794 22.972 7.605 1.00 0.00 C ATOM 336 O ARG A 19 -12.618 23.355 8.435 1.00 0.00 O ATOM 337 CB ARG A 19 -10.185 21.252 8.447 1.00 0.00 C ATOM 338 CG ARG A 19 -10.552 21.156 9.919 1.00 0.00 C ATOM 339 CD ARG A 19 -9.572 20.278 10.682 1.00 0.00 C ATOM 340 NE ARG A 19 -9.794 20.335 12.124 1.00 0.00 N ATOM 341 CZ ARG A 19 -9.297 19.449 12.979 1.00 0.00 C ATOM 342 NH1 ARG A 19 -8.553 18.443 12.540 1.00 0.00 N ATOM 343 NH2 ARG A 19 -9.543 19.568 14.278 1.00 0.00 N ATOM 0 H ARG A 19 -10.071 20.966 5.987 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.222 20.893 7.867 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.694 20.328 8.143 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.461 22.056 8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.566 22.154 10.357 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.559 20.750 10.018 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.668 19.247 10.341 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.553 20.594 10.459 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.362 21.097 12.495 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.361 18.348 11.543 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.173 17.764 13.200 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.114 20.341 14.620 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.161 18.887 14.934 1.00 0.00 H new ATOM 357 N GLN A 20 -11.213 23.787 6.731 1.00 0.00 N ATOM 358 CA GLN A 20 -11.517 25.213 6.698 1.00 0.00 C ATOM 359 C GLN A 20 -13.004 25.447 6.451 1.00 0.00 C ATOM 360 O GLN A 20 -13.554 26.475 6.846 1.00 0.00 O ATOM 361 CB GLN A 20 -10.693 25.907 5.612 1.00 0.00 C ATOM 362 CG GLN A 20 -10.339 27.348 5.945 1.00 0.00 C ATOM 363 CD GLN A 20 -8.941 27.489 6.514 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.068 28.104 5.901 1.00 0.00 O ATOM 365 NE2 GLN A 20 -8.720 26.917 7.692 1.00 0.00 N ATOM 0 H GLN A 20 -10.530 23.485 6.037 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.257 25.636 7.668 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.774 25.344 5.449 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.250 25.885 4.675 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.424 27.956 5.044 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.060 27.739 6.663 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.473 26.417 8.165 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.798 26.978 8.123 1.00 0.00 H new ATOM 374 N ARG A 21 -13.648 24.487 5.795 1.00 0.00 N ATOM 375 CA ARG A 21 -15.071 24.589 5.495 1.00 0.00 C ATOM 376 C ARG A 21 -15.872 24.896 6.756 1.00 0.00 C ATOM 377 O ARG A 21 -16.911 25.553 6.699 1.00 0.00 O ATOM 378 CB ARG A 21 -15.574 23.291 4.861 1.00 0.00 C ATOM 379 CG ARG A 21 -16.779 23.484 3.954 1.00 0.00 C ATOM 380 CD ARG A 21 -17.646 22.235 3.907 1.00 0.00 C ATOM 381 NE ARG A 21 -18.651 22.306 2.850 1.00 0.00 N ATOM 382 CZ ARG A 21 -19.558 21.360 2.634 1.00 0.00 C ATOM 383 NH1 ARG A 21 -19.587 20.277 3.398 1.00 0.00 N ATOM 384 NH2 ARG A 21 -20.440 21.497 1.652 1.00 0.00 N ATOM 0 H ARG A 21 -13.207 23.630 5.461 1.00 0.00 H new ATOM 0 HA ARG A 21 -15.210 25.408 4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.765 22.840 4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.834 22.587 5.652 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -17.372 24.327 4.309 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.442 23.733 2.948 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.014 21.361 3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -18.141 22.101 4.869 1.00 0.00 H new ATOM 0 HE ARG A 21 -18.657 23.127 2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.911 20.168 4.154 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -20.285 19.552 3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -20.422 22.329 1.062 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -21.136 20.770 1.487 1.00 0.00 H new ATOM 398 N ALA A 22 -15.382 24.415 7.894 1.00 0.00 N ATOM 399 CA ALA A 22 -16.052 24.639 9.169 1.00 0.00 C ATOM 400 C ALA A 22 -15.983 26.107 9.575 1.00 0.00 C ATOM 401 O ALA A 22 -16.928 26.646 10.151 1.00 0.00 O ATOM 402 CB ALA A 22 -15.437 23.761 10.250 1.00 0.00 C ATOM 0 H ALA A 22 -14.524 23.868 7.959 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.102 24.371 9.052 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.947 23.939 11.197 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.544 22.713 9.972 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.379 24.002 10.357 1.00 0.00 H new ATOM 408 N ALA A 23 -14.860 26.748 9.271 1.00 0.00 N ATOM 409 CA ALA A 23 -14.669 28.155 9.603 1.00 0.00 C ATOM 410 C ALA A 23 -15.281 29.058 8.538 1.00 0.00 C ATOM 411 O ALA A 23 -16.088 29.935 8.844 1.00 0.00 O ATOM 412 CB ALA A 23 -13.188 28.461 9.771 1.00 0.00 C ATOM 0 H ALA A 23 -14.068 26.316 8.795 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.179 28.353 10.546 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.060 29.515 10.019 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.778 27.847 10.573 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.663 28.240 8.841 1.00 0.00 H new ATOM 418 N ALA A 24 -14.891 28.838 7.287 1.00 0.00 N ATOM 419 CA ALA A 24 -15.403 29.632 6.177 1.00 0.00 C ATOM 420 C ALA A 24 -16.910 29.456 6.025 1.00 0.00 C ATOM 421 O ALA A 24 -17.633 30.417 5.764 1.00 0.00 O ATOM 422 CB ALA A 24 -14.693 29.253 4.886 1.00 0.00 C ATOM 0 H ALA A 24 -14.222 28.117 7.017 1.00 0.00 H new ATOM 0 HA ALA A 24 -15.206 30.682 6.393 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -15.085 29.854 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.624 29.437 4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -14.861 28.197 4.675 1.00 0.00 H new ATOM 428 N ALA A 25 -17.377 28.223 6.190 1.00 0.00 N ATOM 429 CA ALA A 25 -18.799 27.922 6.073 1.00 0.00 C ATOM 430 C ALA A 25 -19.393 27.547 7.426 1.00 0.00 C ATOM 431 O ALA A 25 -18.924 26.618 8.085 1.00 0.00 O ATOM 432 CB ALA A 25 -19.020 26.802 5.068 1.00 0.00 C ATOM 0 H ALA A 25 -16.791 27.416 6.405 1.00 0.00 H new ATOM 0 HA ALA A 25 -19.308 28.818 5.718 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -20.086 26.588 4.991 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -18.640 27.108 4.093 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -18.493 25.907 5.399 1.00 0.00 H new ATOM 438 N ARG A 26 -20.428 28.274 7.835 1.00 0.00 N ATOM 439 CA ARG A 26 -21.085 28.018 9.111 1.00 0.00 C ATOM 440 C ARG A 26 -22.104 26.889 8.981 1.00 0.00 C ATOM 441 O ARG A 26 -22.565 26.338 9.980 1.00 0.00 O ATOM 442 CB ARG A 26 -21.776 29.286 9.617 1.00 0.00 C ATOM 443 CG ARG A 26 -20.838 30.474 9.759 1.00 0.00 C ATOM 444 CD ARG A 26 -21.437 31.552 10.649 1.00 0.00 C ATOM 445 NE ARG A 26 -22.382 32.398 9.924 1.00 0.00 N ATOM 446 CZ ARG A 26 -22.016 33.307 9.027 1.00 0.00 C ATOM 447 NH1 ARG A 26 -20.733 33.487 8.746 1.00 0.00 N ATOM 448 NH2 ARG A 26 -22.935 34.038 8.409 1.00 0.00 N ATOM 449 OXT ARG A 26 -22.484 26.516 7.873 1.00 0.00 O ATOM 0 H ARG A 26 -20.829 29.045 7.301 1.00 0.00 H new ATOM 0 HA ARG A 26 -20.323 27.716 9.829 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -22.581 29.549 8.931 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -22.235 29.079 10.584 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.888 30.141 10.177 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -20.624 30.890 8.775 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -21.943 31.085 11.494 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -20.638 32.170 11.058 1.00 0.00 H new ATOM 0 HE ARG A 26 -23.377 32.285 10.117 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -20.024 32.927 9.219 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -20.455 34.186 8.057 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -23.923 33.902 8.623 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -22.653 34.736 7.720 1.00 0.00 H new TER 463 ARG A 26