USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 213 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.00297 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 73:sc= 0.528 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc=-0.00207 X(o=-0.0021,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -154:sc= -0.0572 (180deg=-0.42) USER MOD Single : A 30 TYR OH : rot 180:sc= -2.45 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.599 -8.637 -4.288 1.00 0.00 N ATOM 24 CA CYS A 3 -2.142 -7.416 -3.625 1.00 0.00 C ATOM 25 C CYS A 3 -1.932 -7.650 -2.128 1.00 0.00 C ATOM 26 O CYS A 3 -2.823 -8.159 -1.442 1.00 0.00 O ATOM 27 CB CYS A 3 -3.156 -6.289 -3.843 1.00 0.00 C ATOM 28 SG CYS A 3 -2.461 -4.613 -3.668 1.00 0.00 S ATOM 0 HA CYS A 3 -1.186 -7.128 -4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.585 -6.390 -4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.973 -6.408 -3.131 1.00 0.00 H new ATOM 33 N TYR A 4 -0.754 -7.271 -1.625 1.00 0.00 N ATOM 34 CA TYR A 4 -0.435 -7.438 -0.206 1.00 0.00 C ATOM 35 C TYR A 4 -0.250 -6.089 0.482 1.00 0.00 C ATOM 36 O TYR A 4 0.477 -5.226 -0.013 1.00 0.00 O ATOM 37 CB TYR A 4 0.838 -8.270 -0.032 1.00 0.00 C ATOM 38 CG TYR A 4 0.577 -9.724 0.288 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.104 -10.598 -0.684 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.806 -10.225 1.565 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.135 -11.926 -0.392 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.568 -11.552 1.864 1.00 0.00 C ATOM 43 CZ TYR A 4 0.098 -12.398 0.882 1.00 0.00 C ATOM 44 OH TYR A 4 -0.141 -13.721 1.177 1.00 0.00 O ATOM 0 H TYR A 4 -0.008 -6.848 -2.178 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.274 -7.957 0.256 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.429 -8.209 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.440 -7.834 0.766 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.079 -10.232 -1.684 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.176 -9.565 2.336 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.503 -12.592 -1.158 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.749 -11.925 2.861 1.00 0.00 H new ATOM 0 HH TYR A 4 0.075 -13.891 2.118 1.00 0.00 H new ATOM 54 N SER A 5 -0.904 -5.923 1.631 1.00 0.00 N ATOM 55 CA SER A 5 -0.803 -4.681 2.394 1.00 0.00 C ATOM 56 C SER A 5 0.615 -4.478 2.929 1.00 0.00 C ATOM 57 O SER A 5 1.062 -3.343 3.091 1.00 0.00 O ATOM 58 CB SER A 5 -1.806 -4.669 3.553 1.00 0.00 C ATOM 59 OG SER A 5 -3.054 -5.216 3.163 1.00 0.00 O ATOM 0 H SER A 5 -1.507 -6.630 2.052 1.00 0.00 H new ATOM 0 HA SER A 5 -1.039 -3.859 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.403 -5.239 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.949 -3.646 3.902 1.00 0.00 H new ATOM 0 HG SER A 5 -3.672 -5.196 3.923 1.00 0.00 H new ATOM 65 N SER A 6 1.324 -5.582 3.188 1.00 0.00 N ATOM 66 CA SER A 6 2.693 -5.508 3.691 1.00 0.00 C ATOM 67 C SER A 6 3.627 -5.009 2.591 1.00 0.00 C ATOM 68 O SER A 6 4.485 -4.159 2.833 1.00 0.00 O ATOM 69 CB SER A 6 3.159 -6.876 4.210 1.00 0.00 C ATOM 70 OG SER A 6 4.545 -6.879 4.507 1.00 0.00 O ATOM 0 H SER A 6 0.972 -6.530 3.057 1.00 0.00 H new ATOM 0 HA SER A 6 2.718 -4.804 4.523 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.594 -7.137 5.105 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.945 -7.641 3.463 1.00 0.00 H new ATOM 0 HG SER A 6 4.807 -7.764 4.836 1.00 0.00 H new ATOM 76 N ASP A 7 3.431 -5.524 1.378 1.00 0.00 N ATOM 77 CA ASP A 7 4.236 -5.112 0.233 1.00 0.00 C ATOM 78 C ASP A 7 3.915 -3.667 -0.106 1.00 0.00 C ATOM 79 O ASP A 7 4.813 -2.839 -0.271 1.00 0.00 O ATOM 80 CB ASP A 7 3.957 -6.011 -0.970 1.00 0.00 C ATOM 81 CG ASP A 7 5.221 -6.380 -1.719 1.00 0.00 C ATOM 82 OD1 ASP A 7 5.659 -5.580 -2.574 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.776 -7.466 -1.448 1.00 0.00 O ATOM 0 H ASP A 7 2.722 -6.226 1.165 1.00 0.00 H new ATOM 0 HA ASP A 7 5.293 -5.202 0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.459 -6.920 -0.633 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.271 -5.504 -1.648 1.00 0.00 H new ATOM 88 N CYS A 8 2.619 -3.373 -0.174 1.00 0.00 N ATOM 89 CA CYS A 8 2.150 -2.022 -0.453 1.00 0.00 C ATOM 90 C CYS A 8 2.826 -1.037 0.479 1.00 0.00 C ATOM 91 O CYS A 8 3.399 -0.038 0.043 1.00 0.00 O ATOM 92 CB CYS A 8 0.642 -1.934 -0.252 1.00 0.00 C ATOM 93 SG CYS A 8 -0.044 -0.278 -0.569 1.00 0.00 S ATOM 0 H CYS A 8 1.874 -4.056 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 8 2.394 -1.780 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.154 -2.652 -0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.403 -2.227 0.770 1.00 0.00 H new ATOM 98 N ARG A 9 2.749 -1.336 1.772 1.00 0.00 N ATOM 99 CA ARG A 9 3.346 -0.497 2.789 1.00 0.00 C ATOM 100 C ARG A 9 4.833 -0.284 2.520 1.00 0.00 C ATOM 101 O ARG A 9 5.310 0.847 2.565 1.00 0.00 O ATOM 102 CB ARG A 9 3.157 -1.109 4.171 1.00 0.00 C ATOM 103 CG ARG A 9 3.851 -0.308 5.245 1.00 0.00 C ATOM 104 CD ARG A 9 4.235 -1.168 6.440 1.00 0.00 C ATOM 105 NE ARG A 9 4.214 -0.411 7.693 1.00 0.00 N ATOM 106 CZ ARG A 9 4.553 -0.919 8.883 1.00 0.00 C ATOM 107 NH1 ARG A 9 4.933 -2.189 8.991 1.00 0.00 N ATOM 108 NH2 ARG A 9 4.507 -0.150 9.966 1.00 0.00 N ATOM 0 H ARG A 9 2.273 -2.162 2.136 1.00 0.00 H new ATOM 0 HA ARG A 9 2.843 0.470 2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.093 -1.172 4.397 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.544 -2.128 4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.746 0.156 4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.197 0.499 5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.548 -2.011 6.515 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.231 -1.581 6.283 1.00 0.00 H new ATOM 0 HE ARG A 9 3.922 0.566 7.656 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.968 -2.783 8.163 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.190 -2.569 9.902 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.214 0.824 9.888 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.765 -0.534 10.875 1.00 0.00 H new ATOM 122 N VAL A 10 5.560 -1.366 2.231 1.00 0.00 N ATOM 123 CA VAL A 10 6.991 -1.260 1.946 1.00 0.00 C ATOM 124 C VAL A 10 7.225 -0.284 0.797 1.00 0.00 C ATOM 125 O VAL A 10 8.130 0.549 0.855 1.00 0.00 O ATOM 126 CB VAL A 10 7.615 -2.631 1.596 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.096 -2.488 1.265 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.415 -3.627 2.730 1.00 0.00 C ATOM 0 H VAL A 10 5.186 -2.314 2.189 1.00 0.00 H new ATOM 0 HA VAL A 10 7.476 -0.892 2.850 1.00 0.00 H new ATOM 0 HB VAL A 10 7.103 -3.013 0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.511 -3.466 1.023 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.215 -1.821 0.411 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.623 -2.074 2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.863 -4.583 2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.890 -3.248 3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.349 -3.764 2.910 1.00 0.00 H new ATOM 138 N LYS A 11 6.384 -0.380 -0.232 1.00 0.00 N ATOM 139 CA LYS A 11 6.478 0.512 -1.382 1.00 0.00 C ATOM 140 C LYS A 11 6.131 1.942 -0.982 1.00 0.00 C ATOM 141 O LYS A 11 6.654 2.896 -1.552 1.00 0.00 O ATOM 142 CB LYS A 11 5.547 0.044 -2.504 1.00 0.00 C ATOM 143 CG LYS A 11 5.856 -1.352 -3.026 1.00 0.00 C ATOM 144 CD LYS A 11 4.873 -1.771 -4.109 1.00 0.00 C ATOM 145 CE LYS A 11 5.464 -1.587 -5.502 1.00 0.00 C ATOM 146 NZ LYS A 11 4.784 -0.498 -6.264 1.00 0.00 N ATOM 0 H LYS A 11 5.632 -1.066 -0.291 1.00 0.00 H new ATOM 0 HA LYS A 11 7.505 0.489 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.519 0.065 -2.141 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.608 0.751 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.870 -1.377 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.819 -2.066 -2.203 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.595 -2.815 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.959 -1.183 -4.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.527 -1.360 -5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.382 -2.522 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.219 -0.409 -7.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.775 -0.726 -6.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.884 0.400 -5.750 1.00 0.00 H new ATOM 160 N CYS A 12 5.255 2.083 0.010 1.00 0.00 N ATOM 161 CA CYS A 12 4.852 3.399 0.491 1.00 0.00 C ATOM 162 C CYS A 12 5.914 3.978 1.426 1.00 0.00 C ATOM 163 O CYS A 12 6.189 5.178 1.388 1.00 0.00 O ATOM 164 CB CYS A 12 3.499 3.327 1.198 1.00 0.00 C ATOM 165 SG CYS A 12 2.132 2.769 0.128 1.00 0.00 S ATOM 0 H CYS A 12 4.812 1.303 0.495 1.00 0.00 H new ATOM 0 HA CYS A 12 4.753 4.060 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.581 2.650 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.256 4.312 1.597 1.00 0.00 H new ATOM 170 N VAL A 13 6.524 3.121 2.250 1.00 0.00 N ATOM 171 CA VAL A 13 7.565 3.559 3.172 1.00 0.00 C ATOM 172 C VAL A 13 8.766 4.113 2.401 1.00 0.00 C ATOM 173 O VAL A 13 9.409 5.070 2.837 1.00 0.00 O ATOM 174 CB VAL A 13 8.026 2.403 4.088 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.189 2.834 4.971 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.865 1.892 4.935 1.00 0.00 C ATOM 0 H VAL A 13 6.313 2.124 2.294 1.00 0.00 H new ATOM 0 HA VAL A 13 7.142 4.347 3.795 1.00 0.00 H new ATOM 0 HB VAL A 13 8.372 1.588 3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.493 2.001 5.605 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.028 3.138 4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.880 3.672 5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.210 1.078 5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.483 2.703 5.556 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.071 1.529 4.283 1.00 0.00 H new ATOM 186 N ALA A 14 9.053 3.507 1.247 1.00 0.00 N ATOM 187 CA ALA A 14 10.165 3.935 0.401 1.00 0.00 C ATOM 188 C ALA A 14 9.758 5.063 -0.551 1.00 0.00 C ATOM 189 O ALA A 14 10.613 5.814 -1.025 1.00 0.00 O ATOM 190 CB ALA A 14 10.703 2.762 -0.392 1.00 0.00 C ATOM 0 H ALA A 14 8.527 2.715 0.877 1.00 0.00 H new ATOM 0 HA ALA A 14 10.945 4.319 1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.531 3.095 -1.018 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.054 1.990 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.912 2.356 -1.023 1.00 0.00 H new ATOM 196 N MET A 15 8.456 5.183 -0.836 1.00 0.00 N ATOM 197 CA MET A 15 7.967 6.229 -1.740 1.00 0.00 C ATOM 198 C MET A 15 7.533 7.476 -0.963 1.00 0.00 C ATOM 199 O MET A 15 6.878 8.361 -1.517 1.00 0.00 O ATOM 200 CB MET A 15 6.799 5.710 -2.585 1.00 0.00 C ATOM 201 CG MET A 15 7.211 4.725 -3.665 1.00 0.00 C ATOM 202 SD MET A 15 8.020 5.520 -5.065 1.00 0.00 S ATOM 203 CE MET A 15 8.937 4.142 -5.750 1.00 0.00 C ATOM 0 H MET A 15 7.729 4.575 -0.458 1.00 0.00 H new ATOM 0 HA MET A 15 8.789 6.504 -2.401 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.073 5.231 -1.928 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.297 6.557 -3.052 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.884 3.983 -3.236 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.329 4.189 -4.017 1.00 0.00 H new ATOM 0 HE1 MET A 15 9.492 4.475 -6.627 1.00 0.00 H new ATOM 0 HE2 MET A 15 9.633 3.761 -5.003 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.244 3.351 -6.038 1.00 0.00 H new ATOM 213 N GLY A 16 7.918 7.551 0.314 1.00 0.00 N ATOM 214 CA GLY A 16 7.576 8.705 1.132 1.00 0.00 C ATOM 215 C GLY A 16 6.135 8.700 1.614 1.00 0.00 C ATOM 216 O GLY A 16 5.345 9.569 1.236 1.00 0.00 O ATOM 0 H GLY A 16 8.460 6.833 0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.240 8.738 1.996 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.756 9.614 0.558 1.00 0.00 H new ATOM 220 N PHE A 17 5.797 7.724 2.454 1.00 0.00 N ATOM 221 CA PHE A 17 4.442 7.602 3.005 1.00 0.00 C ATOM 222 C PHE A 17 4.494 7.076 4.438 1.00 0.00 C ATOM 223 O PHE A 17 5.550 6.648 4.912 1.00 0.00 O ATOM 224 CB PHE A 17 3.589 6.670 2.140 1.00 0.00 C ATOM 225 CG PHE A 17 3.293 7.203 0.769 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.194 8.014 0.552 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.110 6.886 -0.302 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.914 8.503 -0.709 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.837 7.372 -1.567 1.00 0.00 C ATOM 230 CZ PHE A 17 2.737 8.181 -1.770 1.00 0.00 C ATOM 0 H PHE A 17 6.443 7.002 2.771 1.00 0.00 H new ATOM 0 HA PHE A 17 3.987 8.592 3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.101 5.713 2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.647 6.477 2.654 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.547 8.268 1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.971 6.252 -0.148 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.053 9.136 -0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.483 7.119 -2.395 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.520 8.562 -2.757 1.00 0.00 H new ATOM 240 N SER A 18 3.355 7.109 5.133 1.00 0.00 N ATOM 241 CA SER A 18 3.294 6.631 6.517 1.00 0.00 C ATOM 242 C SER A 18 2.866 5.162 6.612 1.00 0.00 C ATOM 243 O SER A 18 2.835 4.598 7.707 1.00 0.00 O ATOM 244 CB SER A 18 2.352 7.510 7.348 1.00 0.00 C ATOM 245 OG SER A 18 3.064 8.217 8.351 1.00 0.00 O ATOM 0 H SER A 18 2.470 7.458 4.765 1.00 0.00 H new ATOM 0 HA SER A 18 4.304 6.701 6.921 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.839 8.217 6.695 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.585 6.889 7.811 1.00 0.00 H new ATOM 0 HG SER A 18 2.441 8.771 8.866 1.00 0.00 H new ATOM 251 N SER A 19 2.547 4.549 5.467 1.00 0.00 N ATOM 252 CA SER A 19 2.126 3.140 5.408 1.00 0.00 C ATOM 253 C SER A 19 1.420 2.833 4.087 1.00 0.00 C ATOM 254 O SER A 19 1.368 3.680 3.195 1.00 0.00 O ATOM 255 CB SER A 19 1.203 2.790 6.586 1.00 0.00 C ATOM 256 OG SER A 19 1.904 2.063 7.578 1.00 0.00 O ATOM 0 H SER A 19 2.572 5.011 4.558 1.00 0.00 H new ATOM 0 HA SER A 19 3.025 2.527 5.475 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.796 3.704 7.019 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.357 2.203 6.229 1.00 0.00 H new ATOM 0 HG SER A 19 2.519 2.663 8.050 1.00 0.00 H new ATOM 262 N GLY A 20 0.883 1.620 3.966 1.00 0.00 N ATOM 263 CA GLY A 20 0.185 1.224 2.749 1.00 0.00 C ATOM 264 C GLY A 20 -0.606 -0.060 2.916 1.00 0.00 C ATOM 265 O GLY A 20 -0.295 -0.877 3.783 1.00 0.00 O ATOM 0 H GLY A 20 0.918 0.902 4.690 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.490 2.024 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.910 1.097 1.945 1.00 0.00 H new ATOM 269 N LYS A 21 -1.629 -0.246 2.075 1.00 0.00 N ATOM 270 CA LYS A 21 -2.459 -1.439 2.130 1.00 0.00 C ATOM 271 C LYS A 21 -2.936 -1.832 0.746 1.00 0.00 C ATOM 272 O LYS A 21 -2.545 -1.246 -0.260 1.00 0.00 O ATOM 273 CB LYS A 21 -3.675 -1.229 3.036 1.00 0.00 C ATOM 274 CG LYS A 21 -4.674 -0.213 2.500 1.00 0.00 C ATOM 275 CD LYS A 21 -5.712 0.164 3.546 1.00 0.00 C ATOM 276 CE LYS A 21 -7.131 0.062 3.000 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.830 -1.163 3.480 1.00 0.00 N ATOM 0 H LYS A 21 -1.897 0.419 1.350 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.843 -2.238 2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.182 -2.184 3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.332 -0.904 4.018 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.143 0.682 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.174 -0.623 1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.608 -0.489 4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.528 1.182 3.890 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.698 0.943 3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.100 0.058 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.791 -1.192 3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.304 -2.006 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.883 -1.148 4.519 1.00 0.00 H new ATOM 291 N CYS A 22 -3.795 -2.827 0.715 1.00 0.00 N ATOM 292 CA CYS A 22 -4.350 -3.320 -0.531 1.00 0.00 C ATOM 293 C CYS A 22 -5.859 -3.487 -0.430 1.00 0.00 C ATOM 294 O CYS A 22 -6.365 -4.130 0.493 1.00 0.00 O ATOM 295 CB CYS A 22 -3.691 -4.645 -0.891 1.00 0.00 C ATOM 296 SG CYS A 22 -2.061 -4.462 -1.683 1.00 0.00 S ATOM 0 H CYS A 22 -4.128 -3.316 1.546 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.149 -2.591 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.580 -5.243 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.350 -5.198 -1.560 1.00 0.00 H new ATOM 301 N ILE A 23 -6.572 -2.906 -1.388 1.00 0.00 N ATOM 302 CA ILE A 23 -8.021 -2.983 -1.424 1.00 0.00 C ATOM 303 C ILE A 23 -8.455 -4.054 -2.446 1.00 0.00 C ATOM 304 O ILE A 23 -7.806 -5.099 -2.532 1.00 0.00 O ATOM 305 CB ILE A 23 -8.615 -1.587 -1.737 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.081 -1.517 -1.313 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.440 -1.214 -3.206 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.291 -0.833 0.021 1.00 0.00 C ATOM 0 H ILE A 23 -6.162 -2.373 -2.155 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.408 -3.284 -0.450 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.059 -0.852 -1.155 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.647 -0.986 -2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.485 -2.528 -1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.870 -0.228 -3.385 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.379 -1.197 -3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.947 -1.949 -3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.355 -0.819 0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.752 -1.376 0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.917 0.190 -0.032 1.00 0.00 H new ATOM 320 N ASN A 24 -9.529 -3.811 -3.211 1.00 0.00 N ATOM 321 CA ASN A 24 -10.003 -4.770 -4.205 1.00 0.00 C ATOM 322 C ASN A 24 -8.841 -5.429 -4.942 1.00 0.00 C ATOM 323 O ASN A 24 -8.797 -6.652 -5.086 1.00 0.00 O ATOM 324 CB ASN A 24 -10.937 -4.084 -5.209 1.00 0.00 C ATOM 325 CG ASN A 24 -12.357 -4.614 -5.136 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.887 -5.131 -6.118 1.00 0.00 O ATOM 327 ND2 ASN A 24 -12.983 -4.488 -3.970 1.00 0.00 N ATOM 0 H ASN A 24 -10.083 -2.956 -3.156 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.555 -5.547 -3.676 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.943 -3.010 -5.020 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.550 -4.228 -6.218 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.939 -4.827 -3.865 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.507 -4.053 -3.180 1.00 0.00 H new ATOM 334 N SER A 25 -7.897 -4.606 -5.390 1.00 0.00 N ATOM 335 CA SER A 25 -6.718 -5.089 -6.095 1.00 0.00 C ATOM 336 C SER A 25 -5.766 -3.940 -6.435 1.00 0.00 C ATOM 337 O SER A 25 -5.092 -3.965 -7.466 1.00 0.00 O ATOM 338 CB SER A 25 -7.119 -5.844 -7.369 1.00 0.00 C ATOM 339 OG SER A 25 -6.358 -7.031 -7.522 1.00 0.00 O ATOM 0 H SER A 25 -7.929 -3.593 -5.275 1.00 0.00 H new ATOM 0 HA SER A 25 -6.194 -5.778 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.180 -6.091 -7.330 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.974 -5.201 -8.237 1.00 0.00 H new ATOM 0 HG SER A 25 -6.634 -7.494 -8.341 1.00 0.00 H new ATOM 345 N LYS A 26 -5.711 -2.933 -5.561 1.00 0.00 N ATOM 346 CA LYS A 26 -4.838 -1.786 -5.780 1.00 0.00 C ATOM 347 C LYS A 26 -4.260 -1.255 -4.468 1.00 0.00 C ATOM 348 O LYS A 26 -4.996 -0.904 -3.543 1.00 0.00 O ATOM 349 CB LYS A 26 -5.585 -0.684 -6.539 1.00 0.00 C ATOM 350 CG LYS A 26 -6.541 0.136 -5.683 1.00 0.00 C ATOM 351 CD LYS A 26 -7.633 0.782 -6.523 1.00 0.00 C ATOM 352 CE LYS A 26 -8.685 -0.233 -6.949 1.00 0.00 C ATOM 353 NZ LYS A 26 -9.991 0.411 -7.264 1.00 0.00 N ATOM 0 H LYS A 26 -6.258 -2.891 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.997 -2.118 -6.389 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.855 -0.012 -6.991 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.147 -1.139 -7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.994 -0.505 -4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.984 0.909 -5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.107 1.581 -5.953 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.190 1.241 -7.407 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.329 -0.777 -7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.825 -0.965 -6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.677 -0.317 -7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.344 0.909 -6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.864 1.091 -8.041 1.00 0.00 H new ATOM 367 N CYS A 27 -2.930 -1.207 -4.404 1.00 0.00 N ATOM 368 CA CYS A 27 -2.208 -0.730 -3.247 1.00 0.00 C ATOM 369 C CYS A 27 -2.452 0.751 -3.022 1.00 0.00 C ATOM 370 O CYS A 27 -2.390 1.562 -3.947 1.00 0.00 O ATOM 371 CB CYS A 27 -0.720 -1.003 -3.446 1.00 0.00 C ATOM 372 SG CYS A 27 0.410 0.083 -2.510 1.00 0.00 S ATOM 0 H CYS A 27 -2.325 -1.504 -5.169 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.564 -1.258 -2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.517 -2.037 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.490 -0.909 -4.507 1.00 0.00 H new ATOM 377 N LYS A 28 -2.718 1.076 -1.778 1.00 0.00 N ATOM 378 CA LYS A 28 -2.970 2.444 -1.359 1.00 0.00 C ATOM 379 C LYS A 28 -1.990 2.839 -0.265 1.00 0.00 C ATOM 380 O LYS A 28 -1.695 2.044 0.624 1.00 0.00 O ATOM 381 CB LYS A 28 -4.410 2.608 -0.860 1.00 0.00 C ATOM 382 CG LYS A 28 -5.014 1.360 -0.229 1.00 0.00 C ATOM 383 CD LYS A 28 -6.242 0.883 -0.988 1.00 0.00 C ATOM 384 CE LYS A 28 -7.523 1.428 -0.368 1.00 0.00 C ATOM 385 NZ LYS A 28 -8.473 1.947 -1.393 1.00 0.00 N ATOM 0 H LYS A 28 -2.767 0.396 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.832 3.098 -2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.436 3.416 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.037 2.914 -1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.268 0.566 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.285 1.570 0.806 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.175 1.201 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.271 -0.207 -0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.009 0.640 0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.274 2.227 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.084 2.672 -0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.939 2.366 -2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.060 1.166 -1.749 1.00 0.00 H new ATOM 399 N CYS A 29 -1.479 4.062 -0.337 1.00 0.00 N ATOM 400 CA CYS A 29 -0.521 4.538 0.649 1.00 0.00 C ATOM 401 C CYS A 29 -1.195 5.348 1.749 1.00 0.00 C ATOM 402 O CYS A 29 -2.225 5.987 1.535 1.00 0.00 O ATOM 403 CB CYS A 29 0.572 5.367 -0.026 1.00 0.00 C ATOM 404 SG CYS A 29 1.732 4.385 -1.033 1.00 0.00 S ATOM 0 H CYS A 29 -1.711 4.738 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.068 3.662 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.103 6.120 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.134 5.901 0.740 1.00 0.00 H new ATOM 409 N TYR A 30 -0.591 5.301 2.933 1.00 0.00 N ATOM 410 CA TYR A 30 -1.095 6.008 4.103 1.00 0.00 C ATOM 411 C TYR A 30 -0.411 7.362 4.249 1.00 0.00 C ATOM 412 O TYR A 30 0.298 7.611 5.227 1.00 0.00 O ATOM 413 CB TYR A 30 -0.863 5.178 5.369 1.00 0.00 C ATOM 414 CG TYR A 30 -1.669 3.898 5.437 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.329 3.389 4.324 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.770 3.199 6.631 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.064 2.225 4.400 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.504 2.036 6.718 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.147 1.551 5.601 1.00 0.00 C ATOM 420 OH TYR A 30 -3.883 0.392 5.690 1.00 0.00 O ATOM 0 H TYR A 30 0.263 4.771 3.107 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.165 6.165 3.968 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.196 4.930 5.436 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.103 5.790 6.239 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.265 3.915 3.383 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.264 3.573 7.509 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.571 1.844 3.526 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.575 1.508 7.657 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.836 0.044 6.605 1.00 0.00 H new ATOM 430 N LYS A 31 -0.623 8.227 3.264 1.00 0.00 N ATOM 431 CA LYS A 31 -0.033 9.564 3.266 1.00 0.00 C ATOM 432 C LYS A 31 -0.308 10.299 4.575 1.00 0.00 C ATOM 433 O LYS A 31 0.638 10.913 5.113 1.00 0.00 O ATOM 434 CB LYS A 31 -0.578 10.385 2.097 1.00 0.00 C ATOM 435 CG LYS A 31 0.486 10.793 1.097 1.00 0.00 C ATOM 436 CD LYS A 31 0.799 12.277 1.187 1.00 0.00 C ATOM 437 CE LYS A 31 1.850 12.691 0.166 1.00 0.00 C ATOM 438 NZ LYS A 31 1.806 14.154 -0.129 1.00 0.00 N ATOM 439 OXT LYS A 31 -1.465 10.262 5.047 1.00 0.00 O ATOM 0 H LYS A 31 -1.202 8.026 2.449 1.00 0.00 H new ATOM 0 HA LYS A 31 1.045 9.445 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.345 9.806 1.583 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.062 11.281 2.487 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.394 10.218 1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.150 10.552 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.113 12.852 1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.152 12.515 2.190 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.840 12.427 0.539 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.697 12.131 -0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.539 14.389 -0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.871 14.403 -0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.978 14.690 0.746 1.00 0.00 H new