USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 SER OG : rot -56:sc= 0.76 USER MOD Set 2.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 8 ASN : amide:sc= -2.19 K(o=-2.2,f=-3.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= 0.852 (180deg=0.154) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.88! X(o=-1.9!,f=-2.4) USER MOD Single : A 30 GLN : amide:sc= -1.25 X(o=-1.3,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0899) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.723 -24.230 10.493 1.00 0.00 N ATOM 2 CA GLY A 1 -12.255 -22.871 10.288 1.00 0.00 C ATOM 3 C GLY A 1 -13.363 -21.938 9.839 1.00 0.00 C ATOM 4 O GLY A 1 -13.376 -21.485 8.695 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.929 -24.828 10.799 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.463 -24.236 11.224 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.113 -24.601 9.603 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.821 -22.496 11.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.460 -22.872 9.542 1.00 0.00 H new ATOM 8 N SER A 2 -14.294 -21.651 10.743 1.00 0.00 N ATOM 9 CA SER A 2 -15.415 -20.771 10.432 1.00 0.00 C ATOM 10 C SER A 2 -14.945 -19.326 10.289 1.00 0.00 C ATOM 11 O SER A 2 -15.224 -18.668 9.287 1.00 0.00 O ATOM 12 CB SER A 2 -16.484 -20.867 11.522 1.00 0.00 C ATOM 13 OG SER A 2 -17.198 -22.087 11.431 1.00 0.00 O ATOM 0 H SER A 2 -14.295 -22.015 11.696 1.00 0.00 H new ATOM 0 HA SER A 2 -15.846 -21.091 9.483 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.015 -20.789 12.503 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.176 -20.030 11.432 1.00 0.00 H new ATOM 0 HG SER A 2 -17.874 -22.124 12.140 1.00 0.00 H new ATOM 19 N SER A 3 -14.233 -18.839 11.300 1.00 0.00 N ATOM 20 CA SER A 3 -13.728 -17.471 11.291 1.00 0.00 C ATOM 21 C SER A 3 -12.436 -17.375 10.484 1.00 0.00 C ATOM 22 O SER A 3 -11.659 -18.326 10.419 1.00 0.00 O ATOM 23 CB SER A 3 -13.487 -16.983 12.720 1.00 0.00 C ATOM 24 OG SER A 3 -13.125 -15.613 12.738 1.00 0.00 O ATOM 0 H SER A 3 -13.993 -19.372 12.136 1.00 0.00 H new ATOM 0 HA SER A 3 -14.479 -16.836 10.821 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.388 -17.132 13.315 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.698 -17.577 13.182 1.00 0.00 H new ATOM 0 HG SER A 3 -12.978 -15.326 13.663 1.00 0.00 H new ATOM 30 N GLY A 4 -12.215 -16.216 9.869 1.00 0.00 N ATOM 31 CA GLY A 4 -11.017 -16.015 9.075 1.00 0.00 C ATOM 32 C GLY A 4 -10.014 -15.107 9.758 1.00 0.00 C ATOM 33 O GLY A 4 -10.317 -13.953 10.060 1.00 0.00 O ATOM 0 H GLY A 4 -12.844 -15.414 9.907 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.551 -16.980 8.875 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.292 -15.588 8.111 1.00 0.00 H new ATOM 37 N SER A 5 -8.816 -15.629 10.003 1.00 0.00 N ATOM 38 CA SER A 5 -7.767 -14.859 10.661 1.00 0.00 C ATOM 39 C SER A 5 -6.537 -14.743 9.765 1.00 0.00 C ATOM 40 O SER A 5 -6.268 -15.619 8.944 1.00 0.00 O ATOM 41 CB SER A 5 -7.383 -15.511 11.990 1.00 0.00 C ATOM 42 OG SER A 5 -6.299 -14.830 12.598 1.00 0.00 O ATOM 0 H SER A 5 -8.548 -16.582 9.756 1.00 0.00 H new ATOM 0 HA SER A 5 -8.152 -13.858 10.854 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.241 -15.508 12.662 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.113 -16.554 11.823 1.00 0.00 H new ATOM 0 HG SER A 5 -6.074 -15.265 13.447 1.00 0.00 H new ATOM 48 N SER A 6 -5.794 -13.653 9.930 1.00 0.00 N ATOM 49 CA SER A 6 -4.595 -13.418 9.134 1.00 0.00 C ATOM 50 C SER A 6 -3.353 -13.383 10.020 1.00 0.00 C ATOM 51 O SER A 6 -3.279 -12.607 10.973 1.00 0.00 O ATOM 52 CB SER A 6 -4.720 -12.104 8.360 1.00 0.00 C ATOM 53 OG SER A 6 -3.844 -12.084 7.246 1.00 0.00 O ATOM 0 H SER A 6 -6.001 -12.919 10.607 1.00 0.00 H new ATOM 0 HA SER A 6 -4.492 -14.240 8.426 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.748 -11.974 8.021 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.494 -11.266 9.020 1.00 0.00 H new ATOM 0 HG SER A 6 -3.944 -11.235 6.767 1.00 0.00 H new ATOM 59 N GLY A 7 -2.380 -14.230 9.699 1.00 0.00 N ATOM 60 CA GLY A 7 -1.155 -14.281 10.476 1.00 0.00 C ATOM 61 C GLY A 7 -0.029 -13.495 9.833 1.00 0.00 C ATOM 62 O GLY A 7 0.908 -14.075 9.285 1.00 0.00 O ATOM 0 H GLY A 7 -2.418 -14.882 8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.345 -13.888 11.475 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.847 -15.320 10.596 1.00 0.00 H new ATOM 66 N ASN A 8 -0.120 -12.171 9.898 1.00 0.00 N ATOM 67 CA ASN A 8 0.897 -11.305 9.316 1.00 0.00 C ATOM 68 C ASN A 8 0.939 -9.957 10.030 1.00 0.00 C ATOM 69 O ASN A 8 -0.066 -9.472 10.550 1.00 0.00 O ATOM 70 CB ASN A 8 0.628 -11.096 7.824 1.00 0.00 C ATOM 71 CG ASN A 8 0.597 -12.403 7.054 1.00 0.00 C ATOM 72 OD1 ASN A 8 -0.382 -13.147 7.111 1.00 0.00 O ATOM 73 ND2 ASN A 8 1.673 -12.688 6.329 1.00 0.00 N ATOM 0 H ASN A 8 -0.889 -11.674 10.349 1.00 0.00 H new ATOM 0 HA ASN A 8 1.865 -11.792 9.439 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.324 -10.580 7.698 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.399 -10.449 7.406 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.710 -13.553 5.790 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.462 -12.042 6.311 1.00 0.00 H new ATOM 80 N PRO A 9 2.128 -9.337 10.056 1.00 0.00 N ATOM 81 CA PRO A 9 2.329 -8.036 10.701 1.00 0.00 C ATOM 82 C PRO A 9 1.644 -6.903 9.947 1.00 0.00 C ATOM 83 O PRO A 9 1.664 -5.751 10.383 1.00 0.00 O ATOM 84 CB PRO A 9 3.848 -7.857 10.672 1.00 0.00 C ATOM 85 CG PRO A 9 4.306 -8.684 9.521 1.00 0.00 C ATOM 86 CD PRO A 9 3.368 -9.858 9.456 1.00 0.00 C ATOM 0 HA PRO A 9 1.902 -8.008 11.703 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.121 -6.810 10.540 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.304 -8.190 11.605 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.279 -8.111 8.594 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.335 -9.014 9.662 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.210 -10.189 8.430 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.755 -10.713 10.011 1.00 0.00 H new ATOM 94 N HIS A 10 1.038 -7.235 8.812 1.00 0.00 N ATOM 95 CA HIS A 10 0.345 -6.243 7.995 1.00 0.00 C ATOM 96 C HIS A 10 -1.034 -6.749 7.580 1.00 0.00 C ATOM 97 O HIS A 10 -1.177 -7.878 7.111 1.00 0.00 O ATOM 98 CB HIS A 10 1.172 -5.904 6.755 1.00 0.00 C ATOM 99 CG HIS A 10 2.509 -5.308 7.071 1.00 0.00 C ATOM 100 ND1 HIS A 10 3.693 -5.808 6.571 1.00 0.00 N ATOM 101 CD2 HIS A 10 2.845 -4.247 7.841 1.00 0.00 C ATOM 102 CE1 HIS A 10 4.700 -5.081 7.020 1.00 0.00 C ATOM 103 NE2 HIS A 10 4.212 -4.126 7.793 1.00 0.00 N ATOM 0 H HIS A 10 1.012 -8.183 8.436 1.00 0.00 H new ATOM 0 HA HIS A 10 0.217 -5.341 8.593 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.317 -6.810 6.167 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.610 -5.207 6.133 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.165 -3.613 8.391 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.744 -5.240 6.794 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.762 -3.415 8.275 1.00 0.00 H new ATOM 111 N LEU A 11 -2.045 -5.906 7.758 1.00 0.00 N ATOM 112 CA LEU A 11 -3.414 -6.267 7.401 1.00 0.00 C ATOM 113 C LEU A 11 -3.941 -5.370 6.287 1.00 0.00 C ATOM 114 O LEU A 11 -4.574 -5.843 5.342 1.00 0.00 O ATOM 115 CB LEU A 11 -4.323 -6.167 8.627 1.00 0.00 C ATOM 116 CG LEU A 11 -4.507 -4.766 9.212 1.00 0.00 C ATOM 117 CD1 LEU A 11 -5.705 -4.733 10.149 1.00 0.00 C ATOM 118 CD2 LEU A 11 -3.247 -4.321 9.939 1.00 0.00 C ATOM 0 H LEU A 11 -1.944 -4.969 8.147 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.411 -7.296 7.041 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.304 -6.560 8.360 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.922 -6.815 9.406 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.693 -4.072 8.392 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.821 -3.729 10.556 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.605 -5.008 9.599 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.549 -5.439 10.964 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.397 -3.322 10.348 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.030 -5.017 10.750 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.410 -4.305 9.241 1.00 0.00 H new ATOM 130 N LEU A 12 -3.673 -4.074 6.401 1.00 0.00 N ATOM 131 CA LEU A 12 -4.119 -3.109 5.401 1.00 0.00 C ATOM 132 C LEU A 12 -2.992 -2.153 5.026 1.00 0.00 C ATOM 133 O LEU A 12 -2.663 -1.237 5.780 1.00 0.00 O ATOM 134 CB LEU A 12 -5.320 -2.319 5.926 1.00 0.00 C ATOM 135 CG LEU A 12 -5.627 -1.007 5.204 1.00 0.00 C ATOM 136 CD1 LEU A 12 -6.186 -1.281 3.816 1.00 0.00 C ATOM 137 CD2 LEU A 12 -6.600 -0.166 6.017 1.00 0.00 C ATOM 0 H LEU A 12 -3.149 -3.667 7.176 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.416 -3.659 4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.202 -2.957 5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.153 -2.100 6.981 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.698 -0.447 5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.399 -0.336 3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.455 -1.843 3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.105 -1.861 3.902 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.807 0.764 5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.529 -0.718 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.162 0.060 6.989 1.00 0.00 H new ATOM 149 N VAL A 13 -2.404 -2.372 3.854 1.00 0.00 N ATOM 150 CA VAL A 13 -1.315 -1.528 3.377 1.00 0.00 C ATOM 151 C VAL A 13 -1.414 -1.302 1.872 1.00 0.00 C ATOM 152 O VAL A 13 -1.157 -2.206 1.078 1.00 0.00 O ATOM 153 CB VAL A 13 0.059 -2.145 3.701 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.498 -1.760 5.106 1.00 0.00 C ATOM 155 CG2 VAL A 13 0.013 -3.657 3.545 1.00 0.00 C ATOM 0 H VAL A 13 -2.663 -3.126 3.218 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.407 -0.573 3.894 1.00 0.00 H new ATOM 0 HB VAL A 13 0.791 -1.751 2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.470 -2.204 5.318 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.571 -0.675 5.180 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.233 -2.124 5.828 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.992 -4.077 3.778 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.730 -4.071 4.226 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.255 -3.909 2.519 1.00 0.00 H new ATOM 165 N LYS A 14 -1.790 -0.087 1.485 1.00 0.00 N ATOM 166 CA LYS A 14 -1.922 0.261 0.076 1.00 0.00 C ATOM 167 C LYS A 14 -1.170 1.550 -0.239 1.00 0.00 C ATOM 168 O LYS A 14 -0.736 2.264 0.665 1.00 0.00 O ATOM 169 CB LYS A 14 -3.398 0.417 -0.295 1.00 0.00 C ATOM 170 CG LYS A 14 -4.230 -0.822 -0.015 1.00 0.00 C ATOM 171 CD LYS A 14 -3.989 -1.904 -1.054 1.00 0.00 C ATOM 172 CE LYS A 14 -4.411 -3.273 -0.544 1.00 0.00 C ATOM 173 NZ LYS A 14 -3.296 -3.975 0.150 1.00 0.00 N ATOM 0 H LYS A 14 -2.009 0.673 2.129 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.488 -0.546 -0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.816 1.258 0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.474 0.663 -1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.988 -1.207 0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.287 -0.556 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.543 -1.667 -1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.932 -1.924 -1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.252 -3.162 0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.758 -3.881 -1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.664 -4.467 0.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.866 -4.667 -0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.578 -3.282 0.442 1.00 0.00 H new ATOM 187 N TYR A 15 -1.018 1.842 -1.527 1.00 0.00 N ATOM 188 CA TYR A 15 -0.318 3.045 -1.961 1.00 0.00 C ATOM 189 C TYR A 15 -0.780 3.473 -3.350 1.00 0.00 C ATOM 190 O TYR A 15 -1.590 2.796 -3.984 1.00 0.00 O ATOM 191 CB TYR A 15 1.193 2.806 -1.964 1.00 0.00 C ATOM 192 CG TYR A 15 1.716 2.253 -3.270 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.167 1.105 -3.830 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.758 2.877 -3.944 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.642 0.596 -5.023 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.239 2.376 -5.138 1.00 0.00 C ATOM 197 CZ TYR A 15 2.677 1.234 -5.673 1.00 0.00 C ATOM 198 OH TYR A 15 3.153 0.731 -6.863 1.00 0.00 O ATOM 0 H TYR A 15 -1.370 1.262 -2.288 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.552 3.845 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.701 3.746 -1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.445 2.115 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.356 0.603 -3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.200 3.770 -3.527 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.205 -0.297 -5.444 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.049 2.874 -5.650 1.00 0.00 H new ATOM 0 HH TYR A 15 3.882 1.299 -7.190 1.00 0.00 H new ATOM 208 N HIS A 16 -0.258 4.603 -3.817 1.00 0.00 N ATOM 209 CA HIS A 16 -0.615 5.122 -5.133 1.00 0.00 C ATOM 210 C HIS A 16 0.517 4.895 -6.132 1.00 0.00 C ATOM 211 O HIS A 16 1.598 5.469 -6.001 1.00 0.00 O ATOM 212 CB HIS A 16 -0.941 6.613 -5.044 1.00 0.00 C ATOM 213 CG HIS A 16 -2.310 6.896 -4.507 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.461 6.702 -5.241 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.708 7.358 -3.299 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.509 7.035 -4.509 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.080 7.436 -3.325 1.00 0.00 N ATOM 0 H HIS A 16 0.413 5.176 -3.305 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.497 4.585 -5.482 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.202 7.101 -4.408 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.850 7.056 -6.036 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.067 7.617 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.541 6.988 -4.824 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.671 7.752 -2.556 1.00 0.00 H new ATOM 225 N SER A 17 0.260 4.055 -7.129 1.00 0.00 N ATOM 226 CA SER A 17 1.258 3.749 -8.148 1.00 0.00 C ATOM 227 C SER A 17 1.332 4.863 -9.187 1.00 0.00 C ATOM 228 O SER A 17 1.373 4.605 -10.389 1.00 0.00 O ATOM 229 CB SER A 17 0.929 2.420 -8.831 1.00 0.00 C ATOM 230 OG SER A 17 1.917 2.080 -9.787 1.00 0.00 O ATOM 0 H SER A 17 -0.631 3.574 -7.253 1.00 0.00 H new ATOM 0 HA SER A 17 2.228 3.667 -7.658 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.856 1.631 -8.082 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.044 2.489 -9.318 1.00 0.00 H new ATOM 0 HG SER A 17 2.014 2.812 -10.431 1.00 0.00 H new ATOM 236 N GLY A 18 1.350 6.106 -8.713 1.00 0.00 N ATOM 237 CA GLY A 18 1.420 7.242 -9.613 1.00 0.00 C ATOM 238 C GLY A 18 1.782 8.528 -8.897 1.00 0.00 C ATOM 239 O GLY A 18 1.443 8.713 -7.729 1.00 0.00 O ATOM 0 H GLY A 18 1.317 6.346 -7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.159 7.042 -10.389 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.459 7.366 -10.112 1.00 0.00 H new ATOM 243 N PHE A 19 2.476 9.419 -9.598 1.00 0.00 N ATOM 244 CA PHE A 19 2.887 10.693 -9.021 1.00 0.00 C ATOM 245 C PHE A 19 1.698 11.639 -8.888 1.00 0.00 C ATOM 246 O PHE A 19 0.576 11.302 -9.269 1.00 0.00 O ATOM 247 CB PHE A 19 3.974 11.340 -9.882 1.00 0.00 C ATOM 248 CG PHE A 19 5.151 10.441 -10.138 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.207 10.391 -9.244 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.199 9.647 -11.272 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.291 9.565 -9.477 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.280 8.819 -11.510 1.00 0.00 C ATOM 253 CZ PHE A 19 7.327 8.777 -10.610 1.00 0.00 C ATOM 0 H PHE A 19 2.765 9.282 -10.566 1.00 0.00 H new ATOM 0 HA PHE A 19 3.288 10.500 -8.026 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.541 11.638 -10.837 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.321 12.249 -9.392 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.184 11.004 -8.355 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.382 9.675 -11.978 1.00 0.00 H new ATOM 0 HE1 PHE A 19 8.109 9.536 -8.773 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.306 8.206 -12.399 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.172 8.129 -10.792 1.00 0.00 H new ATOM 263 N PHE A 20 1.950 12.825 -8.345 1.00 0.00 N ATOM 264 CA PHE A 20 0.901 13.821 -8.159 1.00 0.00 C ATOM 265 C PHE A 20 1.344 15.182 -8.686 1.00 0.00 C ATOM 266 O PHE A 20 2.061 15.920 -8.008 1.00 0.00 O ATOM 267 CB PHE A 20 0.528 13.930 -6.680 1.00 0.00 C ATOM 268 CG PHE A 20 -0.658 14.816 -6.424 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.944 14.358 -6.657 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.485 16.108 -5.953 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.038 15.171 -6.423 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.574 16.924 -5.716 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.852 16.456 -5.953 1.00 0.00 C ATOM 0 H PHE A 20 2.873 13.120 -8.026 1.00 0.00 H new ATOM 0 HA PHE A 20 0.026 13.500 -8.724 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.317 12.933 -6.292 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.384 14.313 -6.125 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.094 13.354 -7.026 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.512 16.481 -5.769 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.036 14.802 -6.608 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.426 17.928 -5.345 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.704 17.094 -5.771 1.00 0.00 H new ATOM 283 N VAL A 21 0.913 15.509 -9.900 1.00 0.00 N ATOM 284 CA VAL A 21 1.264 16.782 -10.519 1.00 0.00 C ATOM 285 C VAL A 21 0.021 17.621 -10.794 1.00 0.00 C ATOM 286 O VAL A 21 -1.072 17.086 -10.978 1.00 0.00 O ATOM 287 CB VAL A 21 2.032 16.573 -11.837 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.189 15.606 -11.635 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.094 16.073 -12.926 1.00 0.00 C ATOM 0 H VAL A 21 0.320 14.910 -10.475 1.00 0.00 H new ATOM 0 HA VAL A 21 1.906 17.310 -9.814 1.00 0.00 H new ATOM 0 HB VAL A 21 2.443 17.532 -12.153 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.719 15.471 -12.578 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.873 16.008 -10.888 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.804 14.645 -11.294 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.653 15.931 -13.851 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.653 15.125 -12.619 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.303 16.805 -13.089 1.00 0.00 H new ATOM 299 N ASP A 22 0.197 18.937 -10.824 1.00 0.00 N ATOM 300 CA ASP A 22 -0.911 19.851 -11.079 1.00 0.00 C ATOM 301 C ASP A 22 -2.104 19.521 -10.187 1.00 0.00 C ATOM 302 O ASP A 22 -3.236 19.430 -10.657 1.00 0.00 O ATOM 303 CB ASP A 22 -1.324 19.786 -12.550 1.00 0.00 C ATOM 304 CG ASP A 22 -0.133 19.812 -13.488 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.868 20.482 -13.159 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.202 19.161 -14.550 1.00 0.00 O ATOM 0 H ASP A 22 1.096 19.395 -10.675 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.577 20.862 -10.848 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.899 18.876 -12.723 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.980 20.626 -12.777 1.00 0.00 H new ATOM 311 N GLY A 23 -1.840 19.342 -8.896 1.00 0.00 N ATOM 312 CA GLY A 23 -2.901 19.022 -7.960 1.00 0.00 C ATOM 313 C GLY A 23 -3.735 17.839 -8.409 1.00 0.00 C ATOM 314 O GLY A 23 -4.920 17.746 -8.087 1.00 0.00 O ATOM 0 H GLY A 23 -0.910 19.413 -8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.467 18.806 -6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.547 19.892 -7.837 1.00 0.00 H new ATOM 318 N LYS A 24 -3.117 16.932 -9.157 1.00 0.00 N ATOM 319 CA LYS A 24 -3.808 15.748 -9.653 1.00 0.00 C ATOM 320 C LYS A 24 -2.891 14.529 -9.623 1.00 0.00 C ATOM 321 O LYS A 24 -1.669 14.658 -9.701 1.00 0.00 O ATOM 322 CB LYS A 24 -4.311 15.985 -11.079 1.00 0.00 C ATOM 323 CG LYS A 24 -5.375 14.997 -11.522 1.00 0.00 C ATOM 324 CD LYS A 24 -6.769 15.472 -11.147 1.00 0.00 C ATOM 325 CE LYS A 24 -7.813 14.974 -12.135 1.00 0.00 C ATOM 326 NZ LYS A 24 -9.000 15.870 -12.187 1.00 0.00 N ATOM 0 H LYS A 24 -2.137 16.994 -9.434 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.660 15.556 -9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.714 16.995 -11.150 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.467 15.929 -11.767 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.316 14.857 -12.601 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.185 14.027 -11.064 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.017 15.120 -10.146 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.787 16.561 -11.115 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.368 14.903 -13.128 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.129 13.969 -11.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.688 15.496 -12.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.440 15.919 -11.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.703 16.823 -12.480 1.00 0.00 H new ATOM 340 N PHE A 25 -3.488 13.348 -9.511 1.00 0.00 N ATOM 341 CA PHE A 25 -2.725 12.106 -9.471 1.00 0.00 C ATOM 342 C PHE A 25 -2.518 11.549 -10.876 1.00 0.00 C ATOM 343 O PHE A 25 -3.203 11.945 -11.821 1.00 0.00 O ATOM 344 CB PHE A 25 -3.441 11.071 -8.600 1.00 0.00 C ATOM 345 CG PHE A 25 -3.036 11.121 -7.154 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.704 11.020 -6.790 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.988 11.271 -6.160 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.327 11.067 -5.461 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.620 11.319 -4.829 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.287 11.215 -4.479 1.00 0.00 C ATOM 0 H PHE A 25 -4.498 13.224 -9.446 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.748 12.322 -9.038 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.517 11.228 -8.673 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.237 10.075 -8.992 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.950 10.903 -7.554 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.031 11.351 -6.428 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.284 10.988 -5.191 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.373 11.438 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.996 11.249 -3.439 1.00 0.00 H new ATOM 360 N LEU A 26 -1.570 10.629 -11.008 1.00 0.00 N ATOM 361 CA LEU A 26 -1.270 10.017 -12.298 1.00 0.00 C ATOM 362 C LEU A 26 -1.741 8.566 -12.334 1.00 0.00 C ATOM 363 O LEU A 26 -1.853 7.965 -13.403 1.00 0.00 O ATOM 364 CB LEU A 26 0.231 10.085 -12.582 1.00 0.00 C ATOM 365 CG LEU A 26 0.764 11.439 -13.055 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.816 12.425 -11.899 1.00 0.00 C ATOM 367 CD2 LEU A 26 2.138 11.280 -13.686 1.00 0.00 C ATOM 0 H LEU A 26 -0.995 10.290 -10.237 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.804 10.573 -13.069 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.765 9.804 -11.675 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.472 9.338 -13.338 1.00 0.00 H new ATOM 0 HG LEU A 26 0.084 11.832 -13.810 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.198 13.382 -12.254 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.186 12.562 -11.492 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.474 12.039 -11.121 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.501 12.253 -14.017 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.829 10.864 -12.953 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.070 10.608 -14.542 1.00 0.00 H new ATOM 379 N CYS A 27 -2.016 8.009 -11.160 1.00 0.00 N ATOM 380 CA CYS A 27 -2.475 6.630 -11.056 1.00 0.00 C ATOM 381 C CYS A 27 -3.996 6.555 -11.146 1.00 0.00 C ATOM 382 O CYS A 27 -4.546 5.753 -11.900 1.00 0.00 O ATOM 383 CB CYS A 27 -2.000 6.009 -9.741 1.00 0.00 C ATOM 384 SG CYS A 27 -2.160 7.110 -8.299 1.00 0.00 S ATOM 0 H CYS A 27 -1.929 8.492 -10.266 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.051 6.069 -11.889 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.570 5.099 -9.555 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.956 5.715 -9.846 1.00 0.00 H new ATOM 389 N CYS A 28 -4.672 7.398 -10.371 1.00 0.00 N ATOM 390 CA CYS A 28 -6.129 7.429 -10.362 1.00 0.00 C ATOM 391 C CYS A 28 -6.644 8.859 -10.501 1.00 0.00 C ATOM 392 O CYS A 28 -7.812 9.136 -10.232 1.00 0.00 O ATOM 393 CB CYS A 28 -6.665 6.806 -9.070 1.00 0.00 C ATOM 394 SG CYS A 28 -5.979 7.539 -7.550 1.00 0.00 S ATOM 0 H CYS A 28 -4.233 8.069 -9.741 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.485 6.849 -11.213 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.750 6.909 -9.053 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.446 5.738 -9.076 1.00 0.00 H new ATOM 399 N GLN A 29 -5.763 9.759 -10.922 1.00 0.00 N ATOM 400 CA GLN A 29 -6.128 11.160 -11.098 1.00 0.00 C ATOM 401 C GLN A 29 -7.150 11.591 -10.050 1.00 0.00 C ATOM 402 O GLN A 29 -8.060 12.367 -10.341 1.00 0.00 O ATOM 403 CB GLN A 29 -6.691 11.391 -12.501 1.00 0.00 C ATOM 404 CG GLN A 29 -5.620 11.515 -13.574 1.00 0.00 C ATOM 405 CD GLN A 29 -4.950 10.191 -13.884 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.559 9.128 -13.755 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.689 10.247 -14.297 1.00 0.00 N ATOM 0 H GLN A 29 -4.792 9.544 -11.148 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.228 11.762 -10.972 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.356 10.566 -12.757 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.295 12.298 -12.496 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.067 11.914 -14.484 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.866 12.232 -13.249 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.222 11.149 -14.390 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.187 9.388 -14.521 1.00 0.00 H new ATOM 416 N GLN A 30 -6.992 11.082 -8.832 1.00 0.00 N ATOM 417 CA GLN A 30 -7.902 11.414 -7.742 1.00 0.00 C ATOM 418 C GLN A 30 -7.547 12.766 -7.130 1.00 0.00 C ATOM 419 O GLN A 30 -6.620 12.872 -6.328 1.00 0.00 O ATOM 420 CB GLN A 30 -7.861 10.328 -6.667 1.00 0.00 C ATOM 421 CG GLN A 30 -8.871 9.214 -6.889 1.00 0.00 C ATOM 422 CD GLN A 30 -9.329 8.574 -5.593 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.097 9.165 -4.834 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.858 7.360 -5.333 1.00 0.00 N ATOM 0 H GLN A 30 -6.243 10.439 -8.576 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.911 11.474 -8.150 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.860 9.898 -6.634 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.044 10.784 -5.694 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.736 9.613 -7.418 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.430 8.451 -7.530 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.223 6.908 -5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.131 6.880 -4.475 1.00 0.00 H new ATOM 433 N SER A 31 -8.292 13.798 -7.514 1.00 0.00 N ATOM 434 CA SER A 31 -8.054 15.143 -7.007 1.00 0.00 C ATOM 435 C SER A 31 -7.722 15.112 -5.518 1.00 0.00 C ATOM 436 O SER A 31 -6.860 15.854 -5.046 1.00 0.00 O ATOM 437 CB SER A 31 -9.279 16.028 -7.249 1.00 0.00 C ATOM 438 OG SER A 31 -10.409 15.536 -6.550 1.00 0.00 O ATOM 0 H SER A 31 -9.066 13.727 -8.175 1.00 0.00 H new ATOM 0 HA SER A 31 -7.202 15.560 -7.543 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.064 17.047 -6.928 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.497 16.069 -8.316 1.00 0.00 H new ATOM 0 HG SER A 31 -11.178 16.119 -6.719 1.00 0.00 H new ATOM 444 N CYS A 32 -8.414 14.247 -4.783 1.00 0.00 N ATOM 445 CA CYS A 32 -8.195 14.117 -3.348 1.00 0.00 C ATOM 446 C CYS A 32 -6.790 13.596 -3.056 1.00 0.00 C ATOM 447 O CYS A 32 -6.407 12.521 -3.517 1.00 0.00 O ATOM 448 CB CYS A 32 -9.236 13.178 -2.735 1.00 0.00 C ATOM 449 SG CYS A 32 -10.886 13.925 -2.537 1.00 0.00 S ATOM 0 H CYS A 32 -9.131 13.626 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.297 15.105 -2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.323 12.291 -3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.880 12.845 -1.760 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.697 13.054 -2.014 1.00 0.00 H new ATOM 454 N LYS A 33 -6.028 14.366 -2.287 1.00 0.00 N ATOM 455 CA LYS A 33 -4.667 13.983 -1.931 1.00 0.00 C ATOM 456 C LYS A 33 -4.665 12.760 -1.020 1.00 0.00 C ATOM 457 O LYS A 33 -3.917 11.810 -1.242 1.00 0.00 O ATOM 458 CB LYS A 33 -3.951 15.147 -1.242 1.00 0.00 C ATOM 459 CG LYS A 33 -2.446 14.967 -1.147 1.00 0.00 C ATOM 460 CD LYS A 33 -1.750 15.419 -2.420 1.00 0.00 C ATOM 461 CE LYS A 33 -0.294 15.776 -2.161 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.160 17.077 -1.450 1.00 0.00 N ATOM 0 H LYS A 33 -6.330 15.259 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.136 13.730 -2.849 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.164 16.067 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.358 15.269 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.063 15.536 -0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.215 13.919 -0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.804 14.627 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.270 16.283 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.173 14.989 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.242 15.823 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.831 17.392 -1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.766 17.787 -1.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.451 16.962 -0.458 1.00 0.00 H new ATOM 476 N ALA A 34 -5.511 12.791 0.005 1.00 0.00 N ATOM 477 CA ALA A 34 -5.608 11.684 0.948 1.00 0.00 C ATOM 478 C ALA A 34 -6.553 10.604 0.430 1.00 0.00 C ATOM 479 O ALA A 34 -7.331 10.029 1.191 1.00 0.00 O ATOM 480 CB ALA A 34 -6.073 12.187 2.306 1.00 0.00 C ATOM 0 H ALA A 34 -6.138 13.570 0.203 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.617 11.243 1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.141 11.350 3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.359 12.918 2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.052 12.655 2.205 1.00 0.00 H new ATOM 486 N ALA A 35 -6.481 10.335 -0.870 1.00 0.00 N ATOM 487 CA ALA A 35 -7.329 9.324 -1.488 1.00 0.00 C ATOM 488 C ALA A 35 -6.861 7.919 -1.126 1.00 0.00 C ATOM 489 O ALA A 35 -5.680 7.676 -0.875 1.00 0.00 O ATOM 490 CB ALA A 35 -7.347 9.503 -2.999 1.00 0.00 C ATOM 0 H ALA A 35 -5.844 10.803 -1.515 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.342 9.451 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.984 8.741 -3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.736 10.492 -3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.334 9.405 -3.389 1.00 0.00 H new ATOM 496 N PRO A 36 -7.807 6.967 -1.098 1.00 0.00 N ATOM 497 CA PRO A 36 -7.515 5.570 -0.766 1.00 0.00 C ATOM 498 C PRO A 36 -6.710 4.872 -1.857 1.00 0.00 C ATOM 499 O PRO A 36 -7.079 4.901 -3.029 1.00 0.00 O ATOM 500 CB PRO A 36 -8.903 4.938 -0.640 1.00 0.00 C ATOM 501 CG PRO A 36 -9.786 5.790 -1.486 1.00 0.00 C ATOM 502 CD PRO A 36 -9.235 7.185 -1.386 1.00 0.00 C ATOM 0 HA PRO A 36 -6.908 5.483 0.135 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.900 3.905 -0.986 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.240 4.926 0.397 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.788 5.444 -2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.817 5.752 -1.135 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.378 7.741 -2.313 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.722 7.754 -0.594 1.00 0.00 H new ATOM 510 N GLY A 37 -5.605 4.246 -1.462 1.00 0.00 N ATOM 511 CA GLY A 37 -4.765 3.549 -2.418 1.00 0.00 C ATOM 512 C GLY A 37 -5.565 2.910 -3.535 1.00 0.00 C ATOM 513 O GLY A 37 -6.227 1.892 -3.331 1.00 0.00 O ATOM 0 H GLY A 37 -5.277 4.209 -0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.047 4.249 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.191 2.780 -1.900 1.00 0.00 H new ATOM 517 N CYS A 38 -5.506 3.509 -4.720 1.00 0.00 N ATOM 518 CA CYS A 38 -6.233 2.995 -5.874 1.00 0.00 C ATOM 519 C CYS A 38 -5.825 1.555 -6.176 1.00 0.00 C ATOM 520 O CYS A 38 -6.655 0.730 -6.561 1.00 0.00 O ATOM 521 CB CYS A 38 -5.976 3.876 -7.099 1.00 0.00 C ATOM 522 SG CYS A 38 -4.212 4.142 -7.466 1.00 0.00 S ATOM 0 H CYS A 38 -4.962 4.351 -4.906 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.297 3.012 -5.639 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.452 3.420 -7.967 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.454 4.843 -6.944 1.00 0.00 H new ATOM 527 N THR A 39 -4.541 1.259 -5.996 1.00 0.00 N ATOM 528 CA THR A 39 -4.024 -0.079 -6.248 1.00 0.00 C ATOM 529 C THR A 39 -4.478 -1.058 -5.170 1.00 0.00 C ATOM 530 O THR A 39 -4.945 -0.651 -4.105 1.00 0.00 O ATOM 531 CB THR A 39 -2.484 -0.083 -6.313 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.015 -1.366 -6.740 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.885 0.255 -4.956 1.00 0.00 C ATOM 0 H THR A 39 -3.841 1.929 -5.677 1.00 0.00 H new ATOM 0 HA THR A 39 -4.423 -0.395 -7.212 1.00 0.00 H new ATOM 0 HB THR A 39 -2.171 0.675 -7.031 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.036 -1.360 -6.780 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.797 0.246 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.221 1.245 -4.646 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.207 -0.483 -4.222 1.00 0.00 H new ATOM 541 N LEU A 40 -4.338 -2.348 -5.453 1.00 0.00 N ATOM 542 CA LEU A 40 -4.733 -3.385 -4.506 1.00 0.00 C ATOM 543 C LEU A 40 -4.108 -4.726 -4.876 1.00 0.00 C ATOM 544 O LEU A 40 -4.174 -5.157 -6.027 1.00 0.00 O ATOM 545 CB LEU A 40 -6.258 -3.513 -4.468 1.00 0.00 C ATOM 546 CG LEU A 40 -6.859 -3.967 -3.138 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.369 -3.785 -3.145 1.00 0.00 C ATOM 548 CD2 LEU A 40 -6.496 -5.418 -2.855 1.00 0.00 C ATOM 0 H LEU A 40 -3.954 -2.701 -6.330 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.373 -3.098 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.691 -2.547 -4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.563 -4.218 -5.241 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.442 -3.348 -2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.779 -4.113 -2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.608 -2.733 -3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.803 -4.378 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.933 -5.723 -1.904 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.883 -6.052 -3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.412 -5.519 -2.805 1.00 0.00 H new ATOM 560 N TRP A 41 -3.504 -5.382 -3.892 1.00 0.00 N ATOM 561 CA TRP A 41 -2.868 -6.676 -4.113 1.00 0.00 C ATOM 562 C TRP A 41 -3.775 -7.597 -4.922 1.00 0.00 C ATOM 563 O TRP A 41 -3.407 -8.050 -6.004 1.00 0.00 O ATOM 564 CB TRP A 41 -2.518 -7.331 -2.776 1.00 0.00 C ATOM 565 CG TRP A 41 -1.654 -8.548 -2.918 1.00 0.00 C ATOM 566 CD1 TRP A 41 -1.797 -9.552 -3.831 1.00 0.00 C ATOM 567 CD2 TRP A 41 -0.514 -8.887 -2.121 1.00 0.00 C ATOM 568 NE1 TRP A 41 -0.816 -10.496 -3.650 1.00 0.00 N ATOM 569 CE2 TRP A 41 -0.015 -10.110 -2.607 1.00 0.00 C ATOM 570 CE3 TRP A 41 0.135 -8.275 -1.046 1.00 0.00 C ATOM 571 CZ2 TRP A 41 1.102 -10.732 -2.054 1.00 0.00 C ATOM 572 CZ3 TRP A 41 1.243 -8.893 -0.496 1.00 0.00 C ATOM 573 CH2 TRP A 41 1.717 -10.111 -1.001 1.00 0.00 C ATOM 0 H TRP A 41 -3.441 -5.039 -2.933 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.951 -6.510 -4.679 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.007 -6.603 -2.146 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.439 -7.606 -2.262 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -2.569 -9.598 -4.585 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.702 -11.346 -4.202 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -0.222 -7.335 -0.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.469 -11.670 -2.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.751 -8.429 0.336 1.00 0.00 H new ATOM 0 HH2 TRP A 41 2.585 -10.569 -0.550 1.00 0.00 H new ATOM 584 N GLU A 42 -4.962 -7.869 -4.388 1.00 0.00 N ATOM 585 CA GLU A 42 -5.921 -8.737 -5.062 1.00 0.00 C ATOM 586 C GLU A 42 -6.816 -7.933 -6.002 1.00 0.00 C ATOM 587 O GLU A 42 -7.635 -7.129 -5.559 1.00 0.00 O ATOM 588 CB GLU A 42 -6.779 -9.481 -4.036 1.00 0.00 C ATOM 589 CG GLU A 42 -5.969 -10.314 -3.057 1.00 0.00 C ATOM 590 CD GLU A 42 -6.808 -10.847 -1.911 1.00 0.00 C ATOM 591 OE1 GLU A 42 -7.107 -10.066 -0.983 1.00 0.00 O ATOM 592 OE2 GLU A 42 -7.165 -12.042 -1.942 1.00 0.00 O ATOM 0 H GLU A 42 -5.282 -7.501 -3.492 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.362 -9.463 -5.652 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.374 -8.757 -3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.478 -10.131 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.513 -11.150 -3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.156 -9.709 -2.656 1.00 0.00 H new ATOM 599 N ALA A 43 -6.651 -8.157 -7.302 1.00 0.00 N ATOM 600 CA ALA A 43 -7.443 -7.456 -8.304 1.00 0.00 C ATOM 601 C ALA A 43 -8.164 -8.439 -9.220 1.00 0.00 C ATOM 602 O ALA A 43 -7.630 -9.497 -9.555 1.00 0.00 O ATOM 603 CB ALA A 43 -6.560 -6.523 -9.118 1.00 0.00 C ATOM 0 H ALA A 43 -5.976 -8.819 -7.685 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.197 -6.863 -7.785 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.166 -6.006 -9.862 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.096 -5.791 -8.456 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.784 -7.102 -9.620 1.00 0.00 H new ATOM 609 N TYR A 44 -9.379 -8.084 -9.623 1.00 0.00 N ATOM 610 CA TYR A 44 -10.174 -8.936 -10.498 1.00 0.00 C ATOM 611 C TYR A 44 -9.805 -8.710 -11.961 1.00 0.00 C ATOM 612 O TYR A 44 -10.676 -8.633 -12.828 1.00 0.00 O ATOM 613 CB TYR A 44 -11.665 -8.668 -10.289 1.00 0.00 C ATOM 614 CG TYR A 44 -12.191 -9.172 -8.965 1.00 0.00 C ATOM 615 CD1 TYR A 44 -11.656 -8.719 -7.765 1.00 0.00 C ATOM 616 CD2 TYR A 44 -13.223 -10.102 -8.912 1.00 0.00 C ATOM 617 CE1 TYR A 44 -12.133 -9.176 -6.552 1.00 0.00 C ATOM 618 CE2 TYR A 44 -13.707 -10.564 -7.703 1.00 0.00 C ATOM 619 CZ TYR A 44 -13.158 -10.098 -6.527 1.00 0.00 C ATOM 620 OH TYR A 44 -13.637 -10.557 -5.321 1.00 0.00 O ATOM 0 H TYR A 44 -9.835 -7.211 -9.357 1.00 0.00 H new ATOM 0 HA TYR A 44 -9.960 -9.974 -10.244 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -11.846 -7.595 -10.358 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -12.227 -9.138 -11.096 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.853 -7.997 -7.781 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -13.654 -10.470 -9.832 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -11.706 -8.813 -5.629 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -14.510 -11.286 -7.679 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.359 -11.201 -5.479 1.00 0.00 H new ATOM 630 N SER A 45 -8.508 -8.604 -12.228 1.00 0.00 N ATOM 631 CA SER A 45 -8.021 -8.383 -13.585 1.00 0.00 C ATOM 632 C SER A 45 -8.573 -9.439 -14.538 1.00 0.00 C ATOM 633 O SER A 45 -8.181 -10.603 -14.488 1.00 0.00 O ATOM 634 CB SER A 45 -6.492 -8.406 -13.611 1.00 0.00 C ATOM 635 OG SER A 45 -6.005 -8.476 -14.941 1.00 0.00 O ATOM 0 H SER A 45 -7.774 -8.668 -11.522 1.00 0.00 H new ATOM 0 HA SER A 45 -8.368 -7.404 -13.914 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.103 -7.511 -13.125 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.128 -9.261 -13.042 1.00 0.00 H new ATOM 0 HG SER A 45 -5.025 -8.488 -14.930 1.00 0.00 H new ATOM 641 N GLY A 46 -9.489 -9.020 -15.408 1.00 0.00 N ATOM 642 CA GLY A 46 -10.081 -9.941 -16.361 1.00 0.00 C ATOM 643 C GLY A 46 -10.901 -9.230 -17.420 1.00 0.00 C ATOM 644 O GLY A 46 -10.388 -8.824 -18.463 1.00 0.00 O ATOM 0 H GLY A 46 -9.831 -8.061 -15.469 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.292 -10.518 -16.843 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -10.715 -10.651 -15.830 1.00 0.00 H new ATOM 648 N PRO A 47 -12.206 -9.072 -17.157 1.00 0.00 N ATOM 649 CA PRO A 47 -13.127 -8.407 -18.083 1.00 0.00 C ATOM 650 C PRO A 47 -12.866 -6.908 -18.182 1.00 0.00 C ATOM 651 O PRO A 47 -13.490 -6.112 -17.482 1.00 0.00 O ATOM 652 CB PRO A 47 -14.502 -8.671 -17.466 1.00 0.00 C ATOM 653 CG PRO A 47 -14.235 -8.876 -16.016 1.00 0.00 C ATOM 654 CD PRO A 47 -12.885 -9.531 -15.933 1.00 0.00 C ATOM 0 HA PRO A 47 -13.023 -8.782 -19.101 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -15.177 -7.831 -17.629 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.973 -9.548 -17.909 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -14.242 -7.927 -15.480 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -15.002 -9.504 -15.563 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.345 -9.227 -15.036 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -12.967 -10.617 -15.902 1.00 0.00 H new ATOM 662 N SER A 48 -11.941 -6.530 -19.059 1.00 0.00 N ATOM 663 CA SER A 48 -11.594 -5.125 -19.247 1.00 0.00 C ATOM 664 C SER A 48 -12.044 -4.636 -20.620 1.00 0.00 C ATOM 665 O SER A 48 -12.208 -5.424 -21.551 1.00 0.00 O ATOM 666 CB SER A 48 -10.087 -4.924 -19.090 1.00 0.00 C ATOM 667 OG SER A 48 -9.368 -5.676 -20.053 1.00 0.00 O ATOM 0 H SER A 48 -11.418 -7.176 -19.650 1.00 0.00 H new ATOM 0 HA SER A 48 -12.111 -4.543 -18.484 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.845 -3.866 -19.196 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.780 -5.223 -18.088 1.00 0.00 H new ATOM 0 HG SER A 48 -8.407 -5.529 -19.932 1.00 0.00 H new ATOM 673 N SER A 49 -12.241 -3.326 -20.738 1.00 0.00 N ATOM 674 CA SER A 49 -12.675 -2.730 -21.997 1.00 0.00 C ATOM 675 C SER A 49 -11.487 -2.486 -22.921 1.00 0.00 C ATOM 676 O SER A 49 -10.338 -2.467 -22.482 1.00 0.00 O ATOM 677 CB SER A 49 -13.410 -1.414 -21.734 1.00 0.00 C ATOM 678 OG SER A 49 -14.464 -1.594 -20.804 1.00 0.00 O ATOM 0 H SER A 49 -12.107 -2.658 -19.979 1.00 0.00 H new ATOM 0 HA SER A 49 -13.355 -3.428 -22.486 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.708 -0.672 -21.353 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.810 -1.024 -22.670 1.00 0.00 H new ATOM 0 HG SER A 49 -14.916 -0.738 -20.652 1.00 0.00 H new ATOM 684 N GLY A 50 -11.773 -2.300 -24.206 1.00 0.00 N ATOM 685 CA GLY A 50 -10.719 -2.059 -25.174 1.00 0.00 C ATOM 686 C GLY A 50 -9.575 -1.249 -24.597 1.00 0.00 C ATOM 687 O GLY A 50 -9.055 -0.373 -25.285 1.00 0.00 O ATOM 0 H GLY A 50 -12.716 -2.312 -24.594 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.338 -3.014 -25.536 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -11.134 -1.534 -26.035 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.931 6.463 -7.073 1.00 0.00 ZN