USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 482 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 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -153:sc= -0.024 (180deg=-0.462) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0934 USER MOD Single : A 12 TYR OH : rot 164:sc= -1.22! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.68! C(o=-2.7!,f=-2.1!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0175 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 103:sc= 0.917 USER MOD Single : A 25 CYS SG : rot 56:sc= 0.0278 USER MOD Single : A 26 SER OG : rot 73:sc= 0.455 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.166 K(o=-0.17,f=-2.1!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -1.11 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -135:sc= -5.02! (180deg=-7.4!) USER MOD Single : A 45 GLN : amide:sc= -0.329 K(o=-0.33,f=-1.1) USER MOD Single : A 47 GLN : amide:sc= -0.203 K(o=-0.2,f=-1.3!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0611 USER MOD Single : A 52 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0101) USER MOD Single : A 53 THR OG1 : rot 90:sc= 0.0425 USER MOD Single : A 54 THR OG1 : rot -118:sc= -0.932 USER MOD Single : A 58 GLN : amide:sc= -1.18 K(o=-1.2,f=-4.3!) USER MOD Single : A 59 GLN : amide:sc= 0.252 X(o=0.25,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.244 16.285 -14.530 1.00 0.00 N ATOM 2 CA MET A 1 -8.427 15.599 -13.219 1.00 0.00 C ATOM 3 C MET A 1 -7.821 14.188 -13.268 1.00 0.00 C ATOM 4 O MET A 1 -8.522 13.232 -13.536 1.00 0.00 O ATOM 5 CB MET A 1 -9.941 15.526 -13.017 1.00 0.00 C ATOM 6 CG MET A 1 -10.470 16.901 -12.603 1.00 0.00 C ATOM 7 SD MET A 1 -9.909 17.283 -10.925 1.00 0.00 S ATOM 8 CE MET A 1 -9.697 19.064 -11.157 1.00 0.00 C ATOM 0 H1 MET A 1 -8.218 17.314 -14.383 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.351 15.975 -14.963 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.036 16.045 -15.161 1.00 0.00 H new ATOM 0 HA MET A 1 -7.933 16.128 -12.404 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.426 15.201 -13.938 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.181 14.787 -12.252 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.117 17.663 -13.298 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.559 16.911 -12.645 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.349 19.513 -10.227 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.964 19.244 -11.944 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.650 19.510 -11.440 1.00 0.00 H new ATOM 20 N PRO A 2 -6.533 14.093 -13.010 1.00 0.00 N ATOM 21 CA PRO A 2 -5.860 12.770 -13.036 1.00 0.00 C ATOM 22 C PRO A 2 -6.266 11.939 -11.809 1.00 0.00 C ATOM 23 O PRO A 2 -6.836 12.459 -10.868 1.00 0.00 O ATOM 24 CB PRO A 2 -4.374 13.119 -12.989 1.00 0.00 C ATOM 25 CG PRO A 2 -4.311 14.465 -12.341 1.00 0.00 C ATOM 26 CD PRO A 2 -5.594 15.178 -12.678 1.00 0.00 C ATOM 0 HA PRO A 2 -6.123 12.173 -13.909 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.813 12.380 -12.417 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.943 13.143 -13.990 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.196 14.368 -11.261 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.451 15.028 -12.704 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.953 15.772 -11.837 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.462 15.861 -13.517 1.00 0.00 H new ATOM 34 N LYS A 3 -5.979 10.652 -11.808 1.00 0.00 N ATOM 35 CA LYS A 3 -6.352 9.802 -10.639 1.00 0.00 C ATOM 36 C LYS A 3 -5.152 8.947 -10.200 1.00 0.00 C ATOM 37 O LYS A 3 -4.247 8.703 -10.976 1.00 0.00 O ATOM 38 CB LYS A 3 -7.490 8.914 -11.145 1.00 0.00 C ATOM 39 CG LYS A 3 -8.761 9.754 -11.298 1.00 0.00 C ATOM 40 CD LYS A 3 -9.957 8.835 -11.546 1.00 0.00 C ATOM 41 CE LYS A 3 -11.252 9.580 -11.215 1.00 0.00 C ATOM 42 NZ LYS A 3 -12.202 8.523 -10.771 1.00 0.00 N ATOM 0 H LYS A 3 -5.504 10.162 -12.566 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.651 10.394 -9.774 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.219 8.467 -12.101 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.664 8.095 -10.448 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.926 10.348 -10.399 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.649 10.453 -12.127 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.969 8.509 -12.586 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.874 7.939 -10.932 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.092 10.321 -10.432 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.634 10.114 -12.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.115 8.957 -10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.340 7.836 -11.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.815 8.037 -9.937 1.00 0.00 H new ATOM 56 N PHE A 4 -5.134 8.489 -8.964 1.00 0.00 N ATOM 57 CA PHE A 4 -3.985 7.654 -8.491 1.00 0.00 C ATOM 58 C PHE A 4 -4.454 6.211 -8.228 1.00 0.00 C ATOM 59 O PHE A 4 -5.636 5.957 -8.090 1.00 0.00 O ATOM 60 CB PHE A 4 -3.510 8.326 -7.197 1.00 0.00 C ATOM 61 CG PHE A 4 -2.363 7.545 -6.600 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.068 7.699 -7.107 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.598 6.664 -5.538 1.00 0.00 C ATOM 64 CE1 PHE A 4 -0.008 6.972 -6.552 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.539 5.938 -4.982 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.244 6.091 -5.489 1.00 0.00 C ATOM 0 H PHE A 4 -5.862 8.658 -8.270 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.183 7.592 -9.226 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.196 9.349 -7.403 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.332 8.383 -6.484 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.886 8.379 -7.926 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.598 6.545 -5.147 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.992 7.090 -6.943 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.721 5.260 -4.162 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.573 5.530 -5.061 1.00 0.00 H new ATOM 76 N TYR A 5 -3.540 5.263 -8.161 1.00 0.00 N ATOM 77 CA TYR A 5 -3.943 3.845 -7.914 1.00 0.00 C ATOM 78 C TYR A 5 -3.087 3.232 -6.794 1.00 0.00 C ATOM 79 O TYR A 5 -1.889 3.437 -6.747 1.00 0.00 O ATOM 80 CB TYR A 5 -3.678 3.127 -9.240 1.00 0.00 C ATOM 81 CG TYR A 5 -4.338 1.769 -9.227 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.442 1.522 -10.050 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.848 0.756 -8.394 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.056 0.265 -10.042 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.461 -0.503 -8.385 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.565 -0.748 -9.209 1.00 0.00 C ATOM 87 OH TYR A 5 -6.171 -1.988 -9.201 1.00 0.00 O ATOM 0 H TYR A 5 -2.537 5.415 -8.267 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.983 3.761 -7.599 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.063 3.721 -10.069 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.605 3.018 -9.397 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.821 2.303 -10.693 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.996 0.946 -7.758 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.908 0.076 -10.678 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.082 -1.284 -7.743 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.706 -2.575 -8.569 1.00 0.00 H new ATOM 97 N CYS A 6 -3.685 2.472 -5.897 1.00 0.00 N ATOM 98 CA CYS A 6 -2.891 1.845 -4.797 1.00 0.00 C ATOM 99 C CYS A 6 -2.948 0.314 -4.916 1.00 0.00 C ATOM 100 O CYS A 6 -3.892 -0.307 -4.465 1.00 0.00 O ATOM 101 CB CYS A 6 -3.558 2.304 -3.497 1.00 0.00 C ATOM 102 SG CYS A 6 -2.583 1.724 -2.086 1.00 0.00 S ATOM 0 H CYS A 6 -4.683 2.264 -5.884 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.841 2.135 -4.834 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.635 3.391 -3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.573 1.912 -3.438 1.00 0.00 H new ATOM 107 N ASP A 7 -1.949 -0.308 -5.520 1.00 0.00 N ATOM 108 CA ASP A 7 -1.971 -1.816 -5.656 1.00 0.00 C ATOM 109 C ASP A 7 -2.231 -2.482 -4.289 1.00 0.00 C ATOM 110 O ASP A 7 -2.907 -3.491 -4.212 1.00 0.00 O ATOM 111 CB ASP A 7 -0.592 -2.233 -6.196 1.00 0.00 C ATOM 112 CG ASP A 7 0.506 -1.742 -5.251 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.213 -2.578 -4.712 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.622 -0.539 -5.082 1.00 0.00 O ATOM 0 H ASP A 7 -1.131 0.153 -5.919 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.769 -2.131 -6.328 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.542 -3.318 -6.293 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.440 -1.816 -7.192 1.00 0.00 H new ATOM 119 N TYR A 8 -1.716 -1.922 -3.211 1.00 0.00 N ATOM 120 CA TYR A 8 -1.966 -2.539 -1.858 1.00 0.00 C ATOM 121 C TYR A 8 -3.473 -2.507 -1.528 1.00 0.00 C ATOM 122 O TYR A 8 -3.974 -3.377 -0.841 1.00 0.00 O ATOM 123 CB TYR A 8 -1.186 -1.700 -0.830 1.00 0.00 C ATOM 124 CG TYR A 8 0.288 -1.730 -1.160 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.905 -0.600 -1.712 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.038 -2.887 -0.915 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.271 -0.628 -2.017 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.404 -2.913 -1.221 1.00 0.00 C ATOM 129 CZ TYR A 8 3.021 -1.784 -1.772 1.00 0.00 C ATOM 130 OH TYR A 8 4.367 -1.811 -2.073 1.00 0.00 O ATOM 0 H TYR A 8 -1.143 -1.078 -3.207 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.641 -3.579 -1.841 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.549 -0.672 -0.835 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.352 -2.091 0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.327 0.292 -1.902 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.563 -3.759 -0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.747 0.244 -2.442 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.982 -3.805 -1.032 1.00 0.00 H new ATOM 0 HH TYR A 8 4.737 -2.688 -1.840 1.00 0.00 H new ATOM 140 N CYS A 9 -4.203 -1.515 -2.009 1.00 0.00 N ATOM 141 CA CYS A 9 -5.674 -1.449 -1.708 1.00 0.00 C ATOM 142 C CYS A 9 -6.531 -1.973 -2.883 1.00 0.00 C ATOM 143 O CYS A 9 -7.725 -2.150 -2.733 1.00 0.00 O ATOM 144 CB CYS A 9 -5.975 0.035 -1.467 1.00 0.00 C ATOM 145 SG CYS A 9 -5.383 0.513 0.172 1.00 0.00 S ATOM 0 H CYS A 9 -3.845 -0.758 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.918 -2.074 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.492 0.644 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.047 0.217 -1.545 1.00 0.00 H new ATOM 150 N ASP A 10 -5.957 -2.218 -4.056 1.00 0.00 N ATOM 151 CA ASP A 10 -6.778 -2.716 -5.211 1.00 0.00 C ATOM 152 C ASP A 10 -7.932 -1.742 -5.500 1.00 0.00 C ATOM 153 O ASP A 10 -9.041 -2.153 -5.779 1.00 0.00 O ATOM 154 CB ASP A 10 -7.320 -4.085 -4.782 1.00 0.00 C ATOM 155 CG ASP A 10 -7.780 -4.864 -6.016 1.00 0.00 C ATOM 156 OD1 ASP A 10 -8.290 -4.237 -6.930 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.614 -6.072 -6.026 1.00 0.00 O ATOM 0 H ASP A 10 -4.964 -2.093 -4.253 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.187 -2.793 -6.124 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.548 -4.644 -4.254 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.152 -3.957 -4.089 1.00 0.00 H new ATOM 162 N THR A 11 -7.678 -0.449 -5.436 1.00 0.00 N ATOM 163 CA THR A 11 -8.759 0.545 -5.708 1.00 0.00 C ATOM 164 C THR A 11 -8.189 1.741 -6.486 1.00 0.00 C ATOM 165 O THR A 11 -6.991 1.844 -6.678 1.00 0.00 O ATOM 166 CB THR A 11 -9.266 0.983 -4.327 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.301 1.942 -4.490 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.123 1.599 -3.516 1.00 0.00 C ATOM 0 H THR A 11 -6.769 -0.047 -5.207 1.00 0.00 H new ATOM 0 HA THR A 11 -9.563 0.126 -6.313 1.00 0.00 H new ATOM 0 HB THR A 11 -9.649 0.112 -3.794 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.628 2.223 -3.610 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.495 1.906 -2.538 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.330 0.863 -3.388 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.730 2.468 -4.044 1.00 0.00 H new ATOM 176 N TYR A 12 -9.032 2.643 -6.942 1.00 0.00 N ATOM 177 CA TYR A 12 -8.524 3.819 -7.709 1.00 0.00 C ATOM 178 C TYR A 12 -8.899 5.130 -6.999 1.00 0.00 C ATOM 179 O TYR A 12 -10.023 5.301 -6.565 1.00 0.00 O ATOM 180 CB TYR A 12 -9.214 3.720 -9.070 1.00 0.00 C ATOM 181 CG TYR A 12 -8.456 4.526 -10.107 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.064 4.404 -10.221 1.00 0.00 C ATOM 183 CD2 TYR A 12 -9.152 5.385 -10.964 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.372 5.139 -11.188 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.458 6.123 -11.932 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.068 6.000 -12.044 1.00 0.00 C ATOM 187 OH TYR A 12 -6.386 6.725 -12.999 1.00 0.00 O ATOM 0 H TYR A 12 -10.044 2.612 -6.814 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.438 3.819 -7.799 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.271 2.677 -9.381 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.238 4.086 -8.993 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.525 3.741 -9.560 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -10.225 5.479 -10.880 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.300 5.042 -11.275 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.996 6.787 -12.592 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.019 7.067 -13.664 1.00 0.00 H new ATOM 197 N LEU A 13 -7.972 6.062 -6.884 1.00 0.00 N ATOM 198 CA LEU A 13 -8.301 7.362 -6.206 1.00 0.00 C ATOM 199 C LEU A 13 -8.785 8.382 -7.249 1.00 0.00 C ATOM 200 O LEU A 13 -8.695 8.142 -8.438 1.00 0.00 O ATOM 201 CB LEU A 13 -7.003 7.841 -5.541 1.00 0.00 C ATOM 202 CG LEU A 13 -6.735 7.015 -4.279 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.963 5.746 -4.650 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.908 7.846 -3.292 1.00 0.00 C ATOM 0 H LEU A 13 -7.015 5.979 -7.226 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.095 7.245 -5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.169 7.742 -6.236 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.082 8.898 -5.286 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.684 6.739 -3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.773 5.160 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.551 5.154 -5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.014 6.019 -5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.717 7.259 -2.393 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.960 8.122 -3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.458 8.748 -3.026 1.00 0.00 H new ATOM 216 N THR A 14 -9.303 9.515 -6.819 1.00 0.00 N ATOM 217 CA THR A 14 -9.793 10.534 -7.810 1.00 0.00 C ATOM 218 C THR A 14 -8.735 11.629 -8.061 1.00 0.00 C ATOM 219 O THR A 14 -8.656 12.165 -9.150 1.00 0.00 O ATOM 220 CB THR A 14 -11.092 11.126 -7.213 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.741 11.952 -8.186 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.796 11.948 -5.945 1.00 0.00 C ATOM 0 H THR A 14 -9.406 9.775 -5.838 1.00 0.00 H new ATOM 0 HA THR A 14 -9.982 10.078 -8.782 1.00 0.00 H new ATOM 0 HB THR A 14 -11.748 10.300 -6.939 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.564 12.323 -7.804 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.727 12.352 -5.547 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.330 11.307 -5.197 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.121 12.768 -6.192 1.00 0.00 H new ATOM 230 N HIS A 15 -7.922 11.969 -7.079 1.00 0.00 N ATOM 231 CA HIS A 15 -6.890 13.027 -7.301 1.00 0.00 C ATOM 232 C HIS A 15 -5.482 12.428 -7.168 1.00 0.00 C ATOM 233 O HIS A 15 -5.214 11.665 -6.259 1.00 0.00 O ATOM 234 CB HIS A 15 -7.132 14.069 -6.205 1.00 0.00 C ATOM 235 CG HIS A 15 -8.521 14.636 -6.332 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.078 14.972 -7.557 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.478 14.932 -5.393 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.316 15.446 -7.324 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.610 15.443 -6.022 1.00 0.00 N ATOM 0 H HIS A 15 -7.933 11.560 -6.145 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.961 13.464 -8.297 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.005 13.613 -5.223 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.395 14.869 -6.283 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.369 14.790 -4.328 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.989 15.787 -8.096 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.478 15.749 -5.582 1.00 0.00 H new ATOM 247 N ASP A 16 -4.577 12.765 -8.064 1.00 0.00 N ATOM 248 CA ASP A 16 -3.192 12.211 -7.974 1.00 0.00 C ATOM 249 C ASP A 16 -2.195 13.342 -7.675 1.00 0.00 C ATOM 250 O ASP A 16 -1.749 14.032 -8.573 1.00 0.00 O ATOM 251 CB ASP A 16 -2.915 11.596 -9.348 1.00 0.00 C ATOM 252 CG ASP A 16 -1.528 10.949 -9.350 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.453 9.757 -9.603 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.566 11.655 -9.100 1.00 0.00 O ATOM 0 H ASP A 16 -4.741 13.397 -8.848 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.090 11.475 -7.177 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.675 10.851 -9.584 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.970 12.364 -10.119 1.00 0.00 H new ATOM 259 N SER A 17 -1.848 13.545 -6.420 1.00 0.00 N ATOM 260 CA SER A 17 -0.889 14.637 -6.073 1.00 0.00 C ATOM 261 C SER A 17 0.008 14.205 -4.901 1.00 0.00 C ATOM 262 O SER A 17 -0.157 13.122 -4.374 1.00 0.00 O ATOM 263 CB SER A 17 -1.773 15.822 -5.672 1.00 0.00 C ATOM 264 OG SER A 17 -1.665 16.841 -6.657 1.00 0.00 O ATOM 0 H SER A 17 -2.189 13.001 -5.628 1.00 0.00 H new ATOM 0 HA SER A 17 -0.225 14.886 -6.900 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.810 15.501 -5.576 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.467 16.206 -4.699 1.00 0.00 H new ATOM 0 HG SER A 17 -2.231 17.601 -6.405 1.00 0.00 H new ATOM 270 N PRO A 18 0.933 15.061 -4.523 1.00 0.00 N ATOM 271 CA PRO A 18 1.843 14.731 -3.397 1.00 0.00 C ATOM 272 C PRO A 18 1.087 14.745 -2.055 1.00 0.00 C ATOM 273 O PRO A 18 1.413 13.989 -1.158 1.00 0.00 O ATOM 274 CB PRO A 18 2.899 15.834 -3.447 1.00 0.00 C ATOM 275 CG PRO A 18 2.229 16.981 -4.131 1.00 0.00 C ATOM 276 CD PRO A 18 1.220 16.394 -5.084 1.00 0.00 C ATOM 0 HA PRO A 18 2.275 13.734 -3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.229 16.110 -2.445 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.783 15.509 -3.996 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.741 17.632 -3.405 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.957 17.590 -4.667 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.320 17.006 -5.139 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.620 16.324 -6.095 1.00 0.00 H new ATOM 284 N SER A 19 0.079 15.586 -1.902 1.00 0.00 N ATOM 285 CA SER A 19 -0.679 15.609 -0.603 1.00 0.00 C ATOM 286 C SER A 19 -1.778 14.534 -0.617 1.00 0.00 C ATOM 287 O SER A 19 -2.003 13.867 0.376 1.00 0.00 O ATOM 288 CB SER A 19 -1.299 17.008 -0.483 1.00 0.00 C ATOM 289 OG SER A 19 -0.281 17.946 -0.159 1.00 0.00 O ATOM 0 H SER A 19 -0.245 16.246 -2.609 1.00 0.00 H new ATOM 0 HA SER A 19 -0.024 15.399 0.243 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.781 17.286 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.071 17.012 0.286 1.00 0.00 H new ATOM 0 HG SER A 19 -0.673 18.841 -0.083 1.00 0.00 H new ATOM 295 N VAL A 20 -2.463 14.353 -1.730 1.00 0.00 N ATOM 296 CA VAL A 20 -3.544 13.302 -1.774 1.00 0.00 C ATOM 297 C VAL A 20 -2.924 11.912 -1.558 1.00 0.00 C ATOM 298 O VAL A 20 -3.394 11.146 -0.736 1.00 0.00 O ATOM 299 CB VAL A 20 -4.195 13.388 -3.169 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.281 12.309 -3.311 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.822 14.777 -3.350 1.00 0.00 C ATOM 0 H VAL A 20 -2.325 14.876 -2.595 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.286 13.463 -0.992 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.434 13.226 -3.932 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.735 12.378 -4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.833 11.323 -3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.046 12.460 -2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.284 14.842 -4.335 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.580 14.937 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.049 15.540 -3.260 1.00 0.00 H new ATOM 311 N ARG A 21 -1.870 11.574 -2.281 1.00 0.00 N ATOM 312 CA ARG A 21 -1.237 10.215 -2.090 1.00 0.00 C ATOM 313 C ARG A 21 -0.847 10.026 -0.616 1.00 0.00 C ATOM 314 O ARG A 21 -1.225 9.049 0.003 1.00 0.00 O ATOM 315 CB ARG A 21 0.016 10.177 -2.979 1.00 0.00 C ATOM 316 CG ARG A 21 -0.400 10.044 -4.445 1.00 0.00 C ATOM 317 CD ARG A 21 0.826 9.702 -5.295 1.00 0.00 C ATOM 318 NE ARG A 21 1.705 10.902 -5.200 1.00 0.00 N ATOM 319 CZ ARG A 21 1.882 11.664 -6.243 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.857 12.049 -6.953 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.086 12.043 -6.578 1.00 0.00 N ATOM 0 H ARG A 21 -1.427 12.168 -2.982 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.928 9.417 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.602 11.085 -2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.652 9.339 -2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.157 9.267 -4.550 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.849 10.975 -4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.331 8.812 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.546 9.498 -6.328 1.00 0.00 H new ATOM 0 HE ARG A 21 2.168 11.127 -4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.084 11.754 -6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.997 12.645 -7.769 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.888 11.743 -6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.224 12.639 -7.394 1.00 0.00 H new ATOM 335 N LYS A 22 -0.114 10.961 -0.039 1.00 0.00 N ATOM 336 CA LYS A 22 0.260 10.813 1.415 1.00 0.00 C ATOM 337 C LYS A 22 -1.023 10.779 2.257 1.00 0.00 C ATOM 338 O LYS A 22 -1.139 9.993 3.178 1.00 0.00 O ATOM 339 CB LYS A 22 1.115 12.034 1.790 1.00 0.00 C ATOM 340 CG LYS A 22 2.592 11.719 1.544 1.00 0.00 C ATOM 341 CD LYS A 22 3.448 12.441 2.586 1.00 0.00 C ATOM 342 CE LYS A 22 3.321 11.731 3.936 1.00 0.00 C ATOM 343 NZ LYS A 22 4.126 12.553 4.880 1.00 0.00 N ATOM 0 H LYS A 22 0.235 11.802 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 22 0.817 9.894 1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.813 12.898 1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.957 12.294 2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.760 10.644 1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.880 12.033 0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.490 12.456 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.128 13.479 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.280 11.671 4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.698 10.710 3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.088 12.129 5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.114 12.587 4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.740 13.518 4.916 1.00 0.00 H new ATOM 357 N THR A 23 -2.010 11.602 1.931 1.00 0.00 N ATOM 358 CA THR A 23 -3.302 11.570 2.714 1.00 0.00 C ATOM 359 C THR A 23 -3.850 10.132 2.687 1.00 0.00 C ATOM 360 O THR A 23 -4.266 9.601 3.699 1.00 0.00 O ATOM 361 CB THR A 23 -4.273 12.532 2.006 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.729 13.844 2.023 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.626 12.532 2.721 1.00 0.00 C ATOM 0 H THR A 23 -1.977 12.281 1.171 1.00 0.00 H new ATOM 0 HA THR A 23 -3.164 11.871 3.753 1.00 0.00 H new ATOM 0 HB THR A 23 -4.415 12.204 0.976 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.352 14.053 1.143 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.306 13.216 2.213 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.045 11.526 2.707 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.492 12.855 3.753 1.00 0.00 H new ATOM 371 N HIS A 24 -3.813 9.486 1.536 1.00 0.00 N ATOM 372 CA HIS A 24 -4.293 8.063 1.463 1.00 0.00 C ATOM 373 C HIS A 24 -3.407 7.191 2.376 1.00 0.00 C ATOM 374 O HIS A 24 -3.888 6.292 3.037 1.00 0.00 O ATOM 375 CB HIS A 24 -4.138 7.626 -0.009 1.00 0.00 C ATOM 376 CG HIS A 24 -4.511 6.171 -0.151 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.811 5.750 -0.371 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.755 5.030 -0.070 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.798 4.403 -0.408 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.566 3.914 -0.227 1.00 0.00 N ATOM 0 H HIS A 24 -3.476 9.878 0.657 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.328 7.961 1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.774 8.238 -0.649 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.111 7.782 -0.338 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.629 6.349 -0.484 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.688 5.003 0.092 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.675 3.793 -0.565 1.00 0.00 H new ATOM 388 N CYS A 25 -2.112 7.451 2.413 1.00 0.00 N ATOM 389 CA CYS A 25 -1.206 6.633 3.281 1.00 0.00 C ATOM 390 C CYS A 25 -0.982 7.334 4.632 1.00 0.00 C ATOM 391 O CYS A 25 0.144 7.525 5.054 1.00 0.00 O ATOM 392 CB CYS A 25 0.114 6.540 2.507 1.00 0.00 C ATOM 393 SG CYS A 25 1.063 5.116 3.092 1.00 0.00 S ATOM 0 H CYS A 25 -1.652 8.190 1.881 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.626 5.650 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.085 6.443 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.691 7.455 2.642 1.00 0.00 H new ATOM 0 HG CYS A 25 0.339 4.041 2.991 1.00 0.00 H new ATOM 399 N SER A 26 -2.040 7.713 5.320 1.00 0.00 N ATOM 400 CA SER A 26 -1.867 8.392 6.638 1.00 0.00 C ATOM 401 C SER A 26 -2.545 7.576 7.750 1.00 0.00 C ATOM 402 O SER A 26 -3.120 8.137 8.665 1.00 0.00 O ATOM 403 CB SER A 26 -2.550 9.749 6.478 1.00 0.00 C ATOM 404 OG SER A 26 -1.591 10.710 6.057 1.00 0.00 O ATOM 0 H SER A 26 -3.007 7.580 5.023 1.00 0.00 H new ATOM 0 HA SER A 26 -0.817 8.494 6.914 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.357 9.679 5.748 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.000 10.056 7.422 1.00 0.00 H new ATOM 0 HG SER A 26 -1.358 10.550 5.119 1.00 0.00 H new ATOM 410 N GLY A 27 -2.486 6.258 7.685 1.00 0.00 N ATOM 411 CA GLY A 27 -3.133 5.433 8.745 1.00 0.00 C ATOM 412 C GLY A 27 -2.272 4.196 9.033 1.00 0.00 C ATOM 413 O GLY A 27 -1.915 3.466 8.127 1.00 0.00 O ATOM 0 H GLY A 27 -2.020 5.731 6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.256 6.022 9.654 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.129 5.128 8.425 1.00 0.00 H new ATOM 417 N ARG A 28 -1.947 3.939 10.285 1.00 0.00 N ATOM 418 CA ARG A 28 -1.116 2.720 10.607 1.00 0.00 C ATOM 419 C ARG A 28 -1.772 1.449 10.019 1.00 0.00 C ATOM 420 O ARG A 28 -1.089 0.497 9.692 1.00 0.00 O ATOM 421 CB ARG A 28 -1.055 2.627 12.141 1.00 0.00 C ATOM 422 CG ARG A 28 -0.205 1.423 12.556 1.00 0.00 C ATOM 423 CD ARG A 28 0.368 1.660 13.955 1.00 0.00 C ATOM 424 NE ARG A 28 -0.807 1.596 14.868 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.831 0.723 15.838 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.701 -0.248 15.820 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.014 0.824 16.828 1.00 0.00 N ATOM 0 H ARG A 28 -2.215 4.509 11.087 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.118 2.800 10.176 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.630 3.542 12.553 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.061 2.531 12.549 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.811 0.517 12.548 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.604 1.272 11.841 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.109 0.903 14.212 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.866 2.628 14.019 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.592 2.234 14.735 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.363 -0.325 15.048 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.720 -0.930 16.578 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.693 1.585 16.843 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.005 0.142 17.586 1.00 0.00 H new ATOM 441 N LYS A 29 -3.088 1.423 9.879 1.00 0.00 N ATOM 442 CA LYS A 29 -3.752 0.196 9.306 1.00 0.00 C ATOM 443 C LYS A 29 -3.226 -0.084 7.888 1.00 0.00 C ATOM 444 O LYS A 29 -3.093 -1.228 7.496 1.00 0.00 O ATOM 445 CB LYS A 29 -5.260 0.488 9.259 1.00 0.00 C ATOM 446 CG LYS A 29 -6.037 -0.831 9.255 1.00 0.00 C ATOM 447 CD LYS A 29 -7.510 -0.558 9.563 1.00 0.00 C ATOM 448 CE LYS A 29 -8.340 -1.800 9.229 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.258 -2.655 10.446 1.00 0.00 N ATOM 0 H LYS A 29 -3.719 2.184 10.132 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.539 -0.681 9.917 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.551 1.091 10.119 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.501 1.067 8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.942 -1.318 8.285 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.620 -1.513 9.996 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.631 -0.299 10.615 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.862 0.295 8.982 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.373 -1.535 9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.943 -2.317 8.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.803 -3.527 10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.264 -2.896 10.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.649 -2.139 11.260 1.00 0.00 H new ATOM 463 N HIS A 30 -2.932 0.943 7.104 1.00 0.00 N ATOM 464 CA HIS A 30 -2.421 0.697 5.701 1.00 0.00 C ATOM 465 C HIS A 30 -1.238 -0.289 5.720 1.00 0.00 C ATOM 466 O HIS A 30 -1.129 -1.141 4.859 1.00 0.00 O ATOM 467 CB HIS A 30 -1.960 2.055 5.151 1.00 0.00 C ATOM 468 CG HIS A 30 -1.990 2.021 3.648 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.842 1.886 2.883 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.027 2.102 2.755 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.215 1.888 1.589 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.539 2.017 1.455 1.00 0.00 N ATOM 0 H HIS A 30 -3.022 1.924 7.369 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.203 0.262 5.079 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.609 2.849 5.521 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.952 2.278 5.501 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.111 1.801 3.236 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.068 2.215 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.528 1.797 0.760 1.00 0.00 H new ATOM 480 N LYS A 31 -0.357 -0.190 6.699 1.00 0.00 N ATOM 481 CA LYS A 31 0.804 -1.152 6.750 1.00 0.00 C ATOM 482 C LYS A 31 0.267 -2.580 6.915 1.00 0.00 C ATOM 483 O LYS A 31 0.555 -3.446 6.110 1.00 0.00 O ATOM 484 CB LYS A 31 1.662 -0.760 7.963 1.00 0.00 C ATOM 485 CG LYS A 31 2.951 -1.585 7.964 1.00 0.00 C ATOM 486 CD LYS A 31 3.974 -0.934 8.897 1.00 0.00 C ATOM 487 CE LYS A 31 5.206 -1.834 9.012 1.00 0.00 C ATOM 488 NZ LYS A 31 5.658 -1.689 10.423 1.00 0.00 N ATOM 0 H LYS A 31 -0.389 0.500 7.450 1.00 0.00 H new ATOM 0 HA LYS A 31 1.398 -1.112 5.837 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.898 0.303 7.926 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.107 -0.932 8.885 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.743 -2.604 8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.354 -1.650 6.953 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.260 0.045 8.513 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.534 -0.774 9.881 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.961 -2.871 8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.985 -1.527 8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.501 -2.278 10.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.891 -0.693 10.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.898 -1.995 11.064 1.00 0.00 H new ATOM 502 N GLU A 32 -0.532 -2.832 7.936 1.00 0.00 N ATOM 503 CA GLU A 32 -1.099 -4.219 8.110 1.00 0.00 C ATOM 504 C GLU A 32 -1.921 -4.588 6.862 1.00 0.00 C ATOM 505 O GLU A 32 -1.873 -5.709 6.394 1.00 0.00 O ATOM 506 CB GLU A 32 -2.004 -4.181 9.351 1.00 0.00 C ATOM 507 CG GLU A 32 -1.178 -4.509 10.596 1.00 0.00 C ATOM 508 CD GLU A 32 -2.115 -4.873 11.749 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.080 -4.154 11.953 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.852 -5.865 12.410 1.00 0.00 O ATOM 0 H GLU A 32 -0.812 -2.152 8.643 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.311 -4.962 8.235 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.458 -3.195 9.453 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.818 -4.898 9.243 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.501 -5.338 10.388 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.560 -3.654 10.871 1.00 0.00 H new ATOM 517 N ASN A 33 -2.667 -3.645 6.312 1.00 0.00 N ATOM 518 CA ASN A 33 -3.478 -3.953 5.077 1.00 0.00 C ATOM 519 C ASN A 33 -2.557 -4.481 3.961 1.00 0.00 C ATOM 520 O ASN A 33 -2.926 -5.381 3.229 1.00 0.00 O ATOM 521 CB ASN A 33 -4.131 -2.630 4.640 1.00 0.00 C ATOM 522 CG ASN A 33 -5.388 -2.377 5.483 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.994 -3.307 5.976 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.812 -1.151 5.672 1.00 0.00 N ATOM 0 H ASN A 33 -2.749 -2.689 6.659 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.230 -4.716 5.278 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.427 -1.807 4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.392 -2.673 3.583 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.648 -0.981 6.231 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.306 -0.367 5.260 1.00 0.00 H new ATOM 531 N VAL A 34 -1.360 -3.936 3.825 1.00 0.00 N ATOM 532 CA VAL A 34 -0.432 -4.436 2.744 1.00 0.00 C ATOM 533 C VAL A 34 -0.157 -5.939 2.941 1.00 0.00 C ATOM 534 O VAL A 34 -0.057 -6.677 1.980 1.00 0.00 O ATOM 535 CB VAL A 34 0.867 -3.611 2.867 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.948 -4.157 1.917 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.558 -2.156 2.508 1.00 0.00 C ATOM 0 H VAL A 34 -0.991 -3.181 4.404 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.867 -4.318 1.752 1.00 0.00 H new ATOM 0 HB VAL A 34 1.241 -3.679 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.856 -3.562 2.019 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.164 -5.195 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.591 -4.101 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.467 -1.560 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.182 -2.105 1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.196 -1.765 3.192 1.00 0.00 H new ATOM 547 N LYS A 35 -0.037 -6.406 4.174 1.00 0.00 N ATOM 548 CA LYS A 35 0.228 -7.880 4.392 1.00 0.00 C ATOM 549 C LYS A 35 -0.826 -8.715 3.650 1.00 0.00 C ATOM 550 O LYS A 35 -0.503 -9.709 3.028 1.00 0.00 O ATOM 551 CB LYS A 35 0.133 -8.130 5.905 1.00 0.00 C ATOM 552 CG LYS A 35 1.289 -7.420 6.613 1.00 0.00 C ATOM 553 CD LYS A 35 1.726 -8.241 7.829 1.00 0.00 C ATOM 554 CE LYS A 35 0.665 -8.136 8.925 1.00 0.00 C ATOM 555 NZ LYS A 35 1.340 -8.615 10.162 1.00 0.00 N ATOM 0 H LYS A 35 -0.109 -5.844 5.022 1.00 0.00 H new ATOM 0 HA LYS A 35 1.209 -8.164 4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.820 -7.764 6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.169 -9.200 6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.126 -7.293 5.927 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.980 -6.423 6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.868 -9.284 7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.684 -7.878 8.200 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.315 -7.110 9.038 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.207 -8.746 8.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.674 -8.572 10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.656 -9.596 10.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.162 -8.011 10.365 1.00 0.00 H new ATOM 569 N ASP A 36 -2.080 -8.309 3.690 1.00 0.00 N ATOM 570 CA ASP A 36 -3.137 -9.089 2.953 1.00 0.00 C ATOM 571 C ASP A 36 -2.791 -9.166 1.453 1.00 0.00 C ATOM 572 O ASP A 36 -3.101 -10.144 0.800 1.00 0.00 O ATOM 573 CB ASP A 36 -4.464 -8.335 3.149 1.00 0.00 C ATOM 574 CG ASP A 36 -5.601 -9.125 2.501 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.909 -10.197 2.998 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.145 -8.647 1.519 1.00 0.00 O ATOM 0 H ASP A 36 -2.413 -7.486 4.192 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.205 -10.109 3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.663 -8.197 4.212 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.399 -7.341 2.706 1.00 0.00 H new ATOM 581 N TYR A 37 -2.152 -8.149 0.897 1.00 0.00 N ATOM 582 CA TYR A 37 -1.803 -8.205 -0.568 1.00 0.00 C ATOM 583 C TYR A 37 -0.823 -9.358 -0.835 1.00 0.00 C ATOM 584 O TYR A 37 -1.055 -10.177 -1.706 1.00 0.00 O ATOM 585 CB TYR A 37 -1.147 -6.861 -0.923 1.00 0.00 C ATOM 586 CG TYR A 37 -0.978 -6.762 -2.419 1.00 0.00 C ATOM 587 CD1 TYR A 37 0.251 -7.080 -3.008 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.051 -6.351 -3.219 1.00 0.00 C ATOM 589 CE1 TYR A 37 0.408 -6.987 -4.396 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.895 -6.258 -4.607 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.665 -6.576 -5.196 1.00 0.00 C ATOM 592 OH TYR A 37 -0.512 -6.484 -6.564 1.00 0.00 O ATOM 0 H TYR A 37 -1.863 -7.301 1.384 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.693 -8.377 -1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.762 -6.037 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.178 -6.776 -0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.079 -7.397 -2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.000 -6.106 -2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.357 -7.232 -4.850 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.723 -5.941 -5.224 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.354 -6.186 -6.968 1.00 0.00 H new ATOM 602 N TYR A 38 0.268 -9.441 -0.093 1.00 0.00 N ATOM 603 CA TYR A 38 1.239 -10.561 -0.325 1.00 0.00 C ATOM 604 C TYR A 38 1.057 -11.680 0.719 1.00 0.00 C ATOM 605 O TYR A 38 2.012 -12.307 1.128 1.00 0.00 O ATOM 606 CB TYR A 38 2.657 -9.944 -0.279 1.00 0.00 C ATOM 607 CG TYR A 38 2.996 -9.369 1.087 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.783 -8.007 1.348 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.549 -10.188 2.083 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.113 -7.471 2.597 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.878 -9.649 3.333 1.00 0.00 C ATOM 612 CZ TYR A 38 3.658 -8.292 3.590 1.00 0.00 C ATOM 613 OH TYR A 38 3.985 -7.761 4.821 1.00 0.00 O ATOM 0 H TYR A 38 0.521 -8.790 0.651 1.00 0.00 H new ATOM 0 HA TYR A 38 1.069 -11.032 -1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.390 -10.706 -0.541 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.732 -9.158 -1.030 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.363 -7.371 0.583 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.721 -11.236 1.885 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.947 -6.422 2.795 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.302 -10.282 4.099 1.00 0.00 H new ATOM 0 HH TYR A 38 4.351 -8.466 5.395 1.00 0.00 H new ATOM 623 N GLN A 39 -0.165 -11.959 1.134 1.00 0.00 N ATOM 624 CA GLN A 39 -0.379 -13.063 2.134 1.00 0.00 C ATOM 625 C GLN A 39 -0.583 -14.402 1.408 1.00 0.00 C ATOM 626 O GLN A 39 -0.113 -15.430 1.859 1.00 0.00 O ATOM 627 CB GLN A 39 -1.636 -12.691 2.933 1.00 0.00 C ATOM 628 CG GLN A 39 -1.678 -13.504 4.229 1.00 0.00 C ATOM 629 CD GLN A 39 -2.570 -12.790 5.252 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.777 -12.777 5.113 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.029 -12.189 6.285 1.00 0.00 N ATOM 0 H GLN A 39 -1.010 -11.477 0.828 1.00 0.00 H new ATOM 0 HA GLN A 39 0.484 -13.174 2.791 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.633 -11.625 3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.529 -12.888 2.339 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.063 -14.504 4.031 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.671 -13.623 4.629 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.016 -12.197 6.407 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.621 -11.714 6.966 1.00 0.00 H new ATOM 640 N LYS A 40 -1.272 -14.402 0.287 1.00 0.00 N ATOM 641 CA LYS A 40 -1.489 -15.683 -0.462 1.00 0.00 C ATOM 642 C LYS A 40 -0.688 -15.696 -1.778 1.00 0.00 C ATOM 643 O LYS A 40 -1.078 -16.347 -2.730 1.00 0.00 O ATOM 644 CB LYS A 40 -2.980 -15.708 -0.771 1.00 0.00 C ATOM 645 CG LYS A 40 -3.472 -17.156 -0.830 1.00 0.00 C ATOM 646 CD LYS A 40 -3.814 -17.638 0.582 1.00 0.00 C ATOM 647 CE LYS A 40 -2.598 -18.338 1.193 1.00 0.00 C ATOM 648 NZ LYS A 40 -3.159 -19.503 1.934 1.00 0.00 N ATOM 0 H LYS A 40 -1.691 -13.575 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.162 -16.546 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.529 -15.159 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.172 -15.210 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.350 -17.227 -1.472 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.704 -17.794 -1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.111 -16.793 1.204 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.662 -18.322 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.898 -18.660 0.422 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.052 -17.671 1.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.386 -20.035 2.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.816 -19.165 2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.667 -20.123 1.272 1.00 0.00 H new ATOM 662 N TRP A 41 0.423 -14.993 -1.847 1.00 0.00 N ATOM 663 CA TRP A 41 1.227 -14.987 -3.116 1.00 0.00 C ATOM 664 C TRP A 41 2.307 -16.079 -3.065 1.00 0.00 C ATOM 665 O TRP A 41 2.555 -16.751 -4.049 1.00 0.00 O ATOM 666 CB TRP A 41 1.871 -13.592 -3.203 1.00 0.00 C ATOM 667 CG TRP A 41 2.665 -13.461 -4.472 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.327 -13.992 -5.673 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.923 -12.756 -4.681 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.298 -13.660 -6.599 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.302 -12.898 -6.037 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.764 -12.013 -3.831 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.474 -12.324 -6.533 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.945 -11.435 -4.328 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.298 -11.590 -5.676 1.00 0.00 C ATOM 0 H TRP A 41 0.804 -14.429 -1.088 1.00 0.00 H new ATOM 0 HA TRP A 41 0.605 -15.191 -3.988 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.098 -12.825 -3.169 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.519 -13.429 -2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.443 -14.579 -5.873 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.275 -13.944 -7.578 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.500 -11.886 -2.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.742 -12.446 -7.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.584 -10.868 -3.668 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.206 -11.142 -6.052 1.00 0.00 H new ATOM 686 N MET A 42 2.953 -16.267 -1.932 1.00 0.00 N ATOM 687 CA MET A 42 4.011 -17.321 -1.841 1.00 0.00 C ATOM 688 C MET A 42 4.079 -17.895 -0.414 1.00 0.00 C ATOM 689 O MET A 42 3.814 -19.063 -0.202 1.00 0.00 O ATOM 690 CB MET A 42 5.320 -16.605 -2.201 1.00 0.00 C ATOM 691 CG MET A 42 6.070 -17.405 -3.271 1.00 0.00 C ATOM 692 SD MET A 42 7.159 -16.298 -4.201 1.00 0.00 S ATOM 693 CE MET A 42 5.866 -15.264 -4.929 1.00 0.00 C ATOM 0 H MET A 42 2.792 -15.738 -1.075 1.00 0.00 H new ATOM 0 HA MET A 42 3.811 -18.161 -2.506 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.107 -15.601 -2.567 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.942 -16.496 -1.313 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.653 -18.199 -2.804 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.361 -17.885 -3.945 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.078 -15.107 -5.987 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.901 -15.759 -4.822 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.839 -14.302 -4.418 1.00 0.00 H new ATOM 703 N GLU A 43 4.430 -17.086 0.565 1.00 0.00 N ATOM 704 CA GLU A 43 4.510 -17.598 1.968 1.00 0.00 C ATOM 705 C GLU A 43 4.064 -16.507 2.956 1.00 0.00 C ATOM 706 O GLU A 43 3.473 -15.518 2.562 1.00 0.00 O ATOM 707 CB GLU A 43 5.990 -17.952 2.180 1.00 0.00 C ATOM 708 CG GLU A 43 6.135 -19.455 2.436 1.00 0.00 C ATOM 709 CD GLU A 43 6.141 -19.720 3.943 1.00 0.00 C ATOM 710 OE1 GLU A 43 6.884 -20.588 4.370 1.00 0.00 O ATOM 711 OE2 GLU A 43 5.401 -19.050 4.644 1.00 0.00 O ATOM 0 H GLU A 43 4.662 -16.100 0.449 1.00 0.00 H new ATOM 0 HA GLU A 43 3.861 -18.458 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.571 -17.666 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.390 -17.390 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.314 -19.995 1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.058 -19.823 1.988 1.00 0.00 H new ATOM 718 N GLU A 44 4.340 -16.672 4.235 1.00 0.00 N ATOM 719 CA GLU A 44 3.928 -15.632 5.229 1.00 0.00 C ATOM 720 C GLU A 44 5.162 -14.893 5.768 1.00 0.00 C ATOM 721 O GLU A 44 5.238 -14.584 6.942 1.00 0.00 O ATOM 722 CB GLU A 44 3.227 -16.401 6.354 1.00 0.00 C ATOM 723 CG GLU A 44 1.736 -16.527 6.035 1.00 0.00 C ATOM 724 CD GLU A 44 0.964 -16.839 7.318 1.00 0.00 C ATOM 725 OE1 GLU A 44 0.753 -18.010 7.589 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.596 -15.902 8.007 1.00 0.00 O ATOM 0 H GLU A 44 4.829 -17.477 4.626 1.00 0.00 H new ATOM 0 HA GLU A 44 3.275 -14.880 4.787 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.671 -17.390 6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.364 -15.883 7.303 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.368 -15.601 5.593 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.576 -17.316 5.301 1.00 0.00 H new ATOM 733 N GLN A 45 6.132 -14.604 4.922 1.00 0.00 N ATOM 734 CA GLN A 45 7.353 -13.883 5.398 1.00 0.00 C ATOM 735 C GLN A 45 7.921 -12.997 4.276 1.00 0.00 C ATOM 736 O GLN A 45 8.918 -13.333 3.663 1.00 0.00 O ATOM 737 CB GLN A 45 8.346 -14.987 5.769 1.00 0.00 C ATOM 738 CG GLN A 45 9.312 -14.469 6.837 1.00 0.00 C ATOM 739 CD GLN A 45 8.542 -14.196 8.135 1.00 0.00 C ATOM 740 OE1 GLN A 45 7.671 -14.958 8.505 1.00 0.00 O ATOM 741 NE2 GLN A 45 8.824 -13.135 8.852 1.00 0.00 N ATOM 0 H GLN A 45 6.126 -14.837 3.929 1.00 0.00 H new ATOM 0 HA GLN A 45 7.142 -13.226 6.241 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.812 -15.861 6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.900 -15.304 4.886 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.099 -15.201 7.016 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.798 -13.557 6.491 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.554 -12.492 8.546 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.313 -12.953 9.716 1.00 0.00 H new ATOM 750 N ALA A 46 7.296 -11.871 4.001 1.00 0.00 N ATOM 751 CA ALA A 46 7.804 -10.977 2.919 1.00 0.00 C ATOM 752 C ALA A 46 7.763 -9.512 3.377 1.00 0.00 C ATOM 753 O ALA A 46 6.918 -8.748 2.947 1.00 0.00 O ATOM 754 CB ALA A 46 6.853 -11.202 1.742 1.00 0.00 C ATOM 0 H ALA A 46 6.459 -11.539 4.481 1.00 0.00 H new ATOM 0 HA ALA A 46 8.838 -11.195 2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.159 -10.578 0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.883 -12.250 1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.838 -10.938 2.039 1.00 0.00 H new ATOM 760 N GLN A 47 8.673 -9.107 4.241 1.00 0.00 N ATOM 761 CA GLN A 47 8.675 -7.686 4.707 1.00 0.00 C ATOM 762 C GLN A 47 9.903 -6.940 4.154 1.00 0.00 C ATOM 763 O GLN A 47 10.450 -6.073 4.811 1.00 0.00 O ATOM 764 CB GLN A 47 8.727 -7.757 6.236 1.00 0.00 C ATOM 765 CG GLN A 47 7.712 -6.775 6.831 1.00 0.00 C ATOM 766 CD GLN A 47 8.280 -6.167 8.120 1.00 0.00 C ATOM 767 OE1 GLN A 47 9.458 -5.882 8.199 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.490 -5.953 9.145 1.00 0.00 N ATOM 0 H GLN A 47 9.405 -9.697 4.637 1.00 0.00 H new ATOM 0 HA GLN A 47 7.796 -7.144 4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.507 -8.771 6.571 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.730 -7.516 6.587 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.489 -5.986 6.112 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.774 -7.289 7.042 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.500 -6.190 9.084 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.866 -5.549 10.003 1.00 0.00 H new ATOM 777 N SER A 48 10.333 -7.253 2.947 1.00 0.00 N ATOM 778 CA SER A 48 11.512 -6.541 2.360 1.00 0.00 C ATOM 779 C SER A 48 11.034 -5.624 1.225 1.00 0.00 C ATOM 780 O SER A 48 11.291 -4.434 1.235 1.00 0.00 O ATOM 781 CB SER A 48 12.428 -7.640 1.819 1.00 0.00 C ATOM 782 OG SER A 48 11.668 -8.523 1.003 1.00 0.00 O ATOM 0 H SER A 48 9.918 -7.968 2.350 1.00 0.00 H new ATOM 0 HA SER A 48 12.032 -5.920 3.089 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.241 -7.201 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.883 -8.189 2.643 1.00 0.00 H new ATOM 0 HG SER A 48 12.251 -9.228 0.653 1.00 0.00 H new ATOM 788 N LEU A 49 10.326 -6.164 0.251 1.00 0.00 N ATOM 789 CA LEU A 49 9.819 -5.298 -0.875 1.00 0.00 C ATOM 790 C LEU A 49 8.835 -4.223 -0.354 1.00 0.00 C ATOM 791 O LEU A 49 8.620 -3.223 -1.014 1.00 0.00 O ATOM 792 CB LEU A 49 9.111 -6.235 -1.878 1.00 0.00 C ATOM 793 CG LEU A 49 7.909 -6.930 -1.207 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.660 -6.757 -2.077 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.203 -8.427 -1.034 1.00 0.00 C ATOM 0 H LEU A 49 10.080 -7.152 0.186 1.00 0.00 H new ATOM 0 HA LEU A 49 10.646 -4.768 -1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.773 -5.664 -2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.814 -6.983 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 49 7.738 -6.478 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.813 -7.249 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.443 -5.695 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.834 -7.203 -3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.350 -8.913 -0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.381 -8.878 -2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.087 -8.554 -0.409 1.00 0.00 H new ATOM 807 N ILE A 50 8.237 -4.403 0.815 1.00 0.00 N ATOM 808 CA ILE A 50 7.282 -3.359 1.331 1.00 0.00 C ATOM 809 C ILE A 50 8.069 -2.142 1.850 1.00 0.00 C ATOM 810 O ILE A 50 7.673 -1.012 1.635 1.00 0.00 O ATOM 811 CB ILE A 50 6.492 -4.014 2.483 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.745 -5.257 1.967 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.487 -3.012 3.062 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.766 -4.872 0.851 1.00 0.00 C ATOM 0 H ILE A 50 8.368 -5.213 1.421 1.00 0.00 H new ATOM 0 HA ILE A 50 6.611 -3.012 0.545 1.00 0.00 H new ATOM 0 HB ILE A 50 7.190 -4.314 3.264 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.461 -5.990 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.203 -5.729 2.787 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.933 -3.481 3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.020 -2.140 3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.793 -2.701 2.282 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.247 -5.763 0.499 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.039 -4.157 1.236 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.315 -4.422 0.024 1.00 0.00 H new ATOM 826 N ASP A 51 9.180 -2.359 2.528 1.00 0.00 N ATOM 827 CA ASP A 51 9.975 -1.190 3.049 1.00 0.00 C ATOM 828 C ASP A 51 10.645 -0.448 1.880 1.00 0.00 C ATOM 829 O ASP A 51 10.687 0.768 1.861 1.00 0.00 O ATOM 830 CB ASP A 51 11.043 -1.763 3.994 1.00 0.00 C ATOM 831 CG ASP A 51 11.310 -0.769 5.125 1.00 0.00 C ATOM 832 OD1 ASP A 51 12.338 -0.114 5.081 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.482 -0.680 6.017 1.00 0.00 O ATOM 0 H ASP A 51 9.565 -3.279 2.740 1.00 0.00 H new ATOM 0 HA ASP A 51 9.333 -0.481 3.572 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.707 -2.715 4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.963 -1.960 3.444 1.00 0.00 H new ATOM 838 N LYS A 52 11.166 -1.166 0.904 1.00 0.00 N ATOM 839 CA LYS A 52 11.831 -0.471 -0.260 1.00 0.00 C ATOM 840 C LYS A 52 10.841 0.482 -0.956 1.00 0.00 C ATOM 841 O LYS A 52 11.227 1.540 -1.418 1.00 0.00 O ATOM 842 CB LYS A 52 12.274 -1.571 -1.238 1.00 0.00 C ATOM 843 CG LYS A 52 13.401 -1.040 -2.127 1.00 0.00 C ATOM 844 CD LYS A 52 14.055 -2.204 -2.874 1.00 0.00 C ATOM 845 CE LYS A 52 15.507 -1.848 -3.203 1.00 0.00 C ATOM 846 NZ LYS A 52 16.276 -2.202 -1.977 1.00 0.00 N ATOM 0 H LYS A 52 11.162 -2.185 0.860 1.00 0.00 H new ATOM 0 HA LYS A 52 12.679 0.124 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.614 -2.448 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.431 -1.888 -1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.006 -0.314 -2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.143 -0.521 -1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.020 -3.107 -2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.505 -2.417 -3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.864 -2.406 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.610 -0.789 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.169 -1.669 -1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.715 -1.963 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.481 -3.222 -1.978 1.00 0.00 H new ATOM 860 N THR A 53 9.572 0.126 -1.035 1.00 0.00 N ATOM 861 CA THR A 53 8.584 1.039 -1.706 1.00 0.00 C ATOM 862 C THR A 53 7.963 1.996 -0.676 1.00 0.00 C ATOM 863 O THR A 53 7.897 3.188 -0.902 1.00 0.00 O ATOM 864 CB THR A 53 7.505 0.131 -2.316 1.00 0.00 C ATOM 865 OG1 THR A 53 8.121 -0.832 -3.158 1.00 0.00 O ATOM 866 CG2 THR A 53 6.528 0.977 -3.134 1.00 0.00 C ATOM 0 H THR A 53 9.185 -0.744 -0.669 1.00 0.00 H new ATOM 0 HA THR A 53 9.062 1.651 -2.471 1.00 0.00 H new ATOM 0 HB THR A 53 6.962 -0.377 -1.519 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.338 -1.632 -2.636 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.763 0.333 -3.567 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.056 1.716 -2.487 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.068 1.486 -3.933 1.00 0.00 H new ATOM 874 N THR A 54 7.508 1.488 0.454 1.00 0.00 N ATOM 875 CA THR A 54 6.894 2.403 1.487 1.00 0.00 C ATOM 876 C THR A 54 7.895 3.498 1.903 1.00 0.00 C ATOM 877 O THR A 54 7.506 4.620 2.171 1.00 0.00 O ATOM 878 CB THR A 54 6.537 1.530 2.703 1.00 0.00 C ATOM 879 OG1 THR A 54 7.704 0.865 3.166 1.00 0.00 O ATOM 880 CG2 THR A 54 5.481 0.496 2.304 1.00 0.00 C ATOM 0 H THR A 54 7.533 0.499 0.704 1.00 0.00 H new ATOM 0 HA THR A 54 6.011 2.899 1.084 1.00 0.00 H new ATOM 0 HB THR A 54 6.139 2.161 3.497 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.583 -0.104 3.083 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.231 -0.120 3.168 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.585 1.008 1.952 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.874 -0.137 1.508 1.00 0.00 H new ATOM 888 N ALA A 55 9.178 3.192 1.955 1.00 0.00 N ATOM 889 CA ALA A 55 10.179 4.242 2.352 1.00 0.00 C ATOM 890 C ALA A 55 10.685 4.988 1.106 1.00 0.00 C ATOM 891 O ALA A 55 10.854 6.192 1.131 1.00 0.00 O ATOM 892 CB ALA A 55 11.335 3.499 3.036 1.00 0.00 C ATOM 0 H ALA A 55 9.569 2.274 1.743 1.00 0.00 H new ATOM 0 HA ALA A 55 9.737 4.982 3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.095 4.216 3.347 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.959 2.967 3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.773 2.786 2.338 1.00 0.00 H new ATOM 898 N ALA A 56 10.921 4.289 0.013 1.00 0.00 N ATOM 899 CA ALA A 56 11.409 4.982 -1.231 1.00 0.00 C ATOM 900 C ALA A 56 10.237 5.274 -2.184 1.00 0.00 C ATOM 901 O ALA A 56 10.311 4.995 -3.367 1.00 0.00 O ATOM 902 CB ALA A 56 12.391 4.015 -1.888 1.00 0.00 C ATOM 0 H ALA A 56 10.798 3.280 -0.071 1.00 0.00 H new ATOM 0 HA ALA A 56 11.877 5.938 -0.995 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.784 4.461 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.213 3.809 -1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.878 3.084 -2.130 1.00 0.00 H new ATOM 908 N PHE A 57 9.159 5.836 -1.686 1.00 0.00 N ATOM 909 CA PHE A 57 7.992 6.145 -2.582 1.00 0.00 C ATOM 910 C PHE A 57 8.099 7.581 -3.119 1.00 0.00 C ATOM 911 O PHE A 57 7.855 7.825 -4.286 1.00 0.00 O ATOM 912 CB PHE A 57 6.734 5.987 -1.716 1.00 0.00 C ATOM 913 CG PHE A 57 5.550 5.679 -2.600 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.971 4.405 -2.574 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.031 6.667 -3.445 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.872 4.118 -3.394 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.933 6.381 -4.265 1.00 0.00 C ATOM 918 CZ PHE A 57 3.353 5.107 -4.239 1.00 0.00 C ATOM 0 H PHE A 57 9.035 6.093 -0.707 1.00 0.00 H new ATOM 0 HA PHE A 57 7.964 5.479 -3.444 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.877 5.187 -0.990 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.551 6.901 -1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.372 3.643 -1.922 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.478 7.650 -3.464 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.425 3.135 -3.375 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.533 7.143 -4.918 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.505 4.887 -4.871 1.00 0.00 H new ATOM 928 N GLN A 58 8.460 8.534 -2.284 1.00 0.00 N ATOM 929 CA GLN A 58 8.578 9.945 -2.764 1.00 0.00 C ATOM 930 C GLN A 58 9.911 10.561 -2.304 1.00 0.00 C ATOM 931 O GLN A 58 9.942 11.375 -1.400 1.00 0.00 O ATOM 932 CB GLN A 58 7.389 10.689 -2.141 1.00 0.00 C ATOM 933 CG GLN A 58 7.444 10.594 -0.606 1.00 0.00 C ATOM 934 CD GLN A 58 6.314 9.688 -0.091 1.00 0.00 C ATOM 935 OE1 GLN A 58 5.714 8.953 -0.851 1.00 0.00 O ATOM 936 NE2 GLN A 58 5.991 9.707 1.179 1.00 0.00 N ATOM 0 H GLN A 58 8.676 8.392 -1.297 1.00 0.00 H new ATOM 0 HA GLN A 58 8.565 10.007 -3.852 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.404 11.735 -2.448 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.454 10.264 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.410 10.197 -0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.351 11.588 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.490 10.321 1.823 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.241 9.108 1.523 1.00 0.00 H new ATOM 945 N GLN A 59 11.014 10.186 -2.922 1.00 0.00 N ATOM 946 CA GLN A 59 12.333 10.760 -2.514 1.00 0.00 C ATOM 947 C GLN A 59 12.911 11.621 -3.648 1.00 0.00 C ATOM 948 O GLN A 59 13.210 12.784 -3.452 1.00 0.00 O ATOM 949 CB GLN A 59 13.232 9.551 -2.246 1.00 0.00 C ATOM 950 CG GLN A 59 14.394 9.970 -1.345 1.00 0.00 C ATOM 951 CD GLN A 59 15.183 8.727 -0.914 1.00 0.00 C ATOM 952 OE1 GLN A 59 14.899 8.145 0.113 1.00 0.00 O ATOM 953 NE2 GLN A 59 16.170 8.287 -1.657 1.00 0.00 N ATOM 0 H GLN A 59 11.052 9.511 -3.686 1.00 0.00 H new ATOM 0 HA GLN A 59 12.248 11.403 -1.638 1.00 0.00 H new ATOM 0 HB2 GLN A 59 12.658 8.756 -1.771 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.612 9.152 -3.186 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.048 10.663 -1.875 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.017 10.496 -0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.413 8.772 -2.521 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.694 7.460 -1.371 1.00 0.00 H new ATOM 962 N GLY A 60 13.070 11.064 -4.831 1.00 0.00 N ATOM 963 CA GLY A 60 13.626 11.862 -5.964 1.00 0.00 C ATOM 964 C GLY A 60 14.965 11.256 -6.410 1.00 0.00 C ATOM 965 O GLY A 60 15.137 10.915 -7.566 1.00 0.00 O ATOM 0 H GLY A 60 12.838 10.096 -5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.923 11.869 -6.797 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.768 12.898 -5.657 1.00 0.00 H new ATOM 969 N LYS A 61 15.916 11.117 -5.508 1.00 0.00 N ATOM 970 CA LYS A 61 17.235 10.532 -5.896 1.00 0.00 C ATOM 971 C LYS A 61 17.476 9.223 -5.138 1.00 0.00 C ATOM 972 O LYS A 61 18.620 8.805 -5.067 1.00 0.00 O ATOM 973 CB LYS A 61 18.270 11.584 -5.492 1.00 0.00 C ATOM 974 CG LYS A 61 18.567 12.493 -6.686 1.00 0.00 C ATOM 975 CD LYS A 61 19.852 13.280 -6.420 1.00 0.00 C ATOM 976 CE LYS A 61 20.555 13.574 -7.747 1.00 0.00 C ATOM 977 NZ LYS A 61 19.972 14.863 -8.214 1.00 0.00 N ATOM 978 OXT LYS A 61 16.513 8.662 -4.644 1.00 0.00 O ATOM 0 H LYS A 61 15.831 11.383 -4.527 1.00 0.00 H new ATOM 0 HA LYS A 61 17.286 10.298 -6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 61 17.896 12.175 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 61 19.186 11.098 -5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 61 18.674 11.897 -7.593 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.736 13.178 -6.851 1.00 0.00 H new ATOM 0 HD2 LYS A 61 19.620 14.212 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 61 20.511 12.710 -5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 61 21.634 13.654 -7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 61 20.382 12.777 -8.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 20.405 15.132 -9.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 18.945 14.754 -8.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 20.158 15.604 -7.509 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.748 2.094 -0.138 1.00 0.00 ZN