USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 585 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 Set 1.1: A 56 TYR OH : rot -30:sc= 1.01 USER MOD Set 1.2: A 67 SER OG : rot -81:sc= 0.721 USER MOD Set 1.3: A 71 THR OG1 : rot 149:sc= 1.57 USER MOD Set 1.4: A 74 LYS NZ :NH3+ -171:sc= -1.45 (180deg=-1.69) USER MOD Set 2.1: A 51 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 40 HIS : no HD1:sc= -1.47 K(o=-2.1,f=1.1) USER MOD Set 3.2: A 94 LYS NZ :NH3+ -162:sc= -0.631 (180deg=0) USER MOD Set 4.1: A 23 TYR OH : rot -122:sc= -1.55 USER MOD Set 4.2: A 45 TYR OH : rot 153:sc= 0.793 USER MOD Set 4.3: A 73 HIS : no HE2:sc= -3.89! C(o=-4.7!,f=-4.1!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 26 LYS NZ :NH3+ -142:sc=-0.00324 (180deg=-0.25) USER MOD Single : A 27 SER OG : rot 180:sc= 0.128 USER MOD Single : A 32 SER OG : rot -43:sc= 0.00259 USER MOD Single : A 34 LYS NZ :NH3+ 148:sc= 1.26 (180deg=0.863) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.683 K(o=-0.68,f=-5.3!) USER MOD Single : A 46 LYS NZ :NH3+ -157:sc= -0.0788 (180deg=-0.37) USER MOD Single : A 50 ASN : amide:sc= -2.39 K(o=-2.4,f=-7.1!) USER MOD Single : A 57 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.117) USER MOD Single : A 59 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.152) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 TYR OH : rot 180:sc= -2.11! USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -1.81 K(o=-1.8,f=-0.51) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 22 1.562 -6.059 4.177 1.00 0.68 N ATOM 2 CA PRO A 22 2.921 -6.600 4.248 1.00 0.81 C ATOM 3 C PRO A 22 3.823 -5.785 5.170 1.00 0.62 C ATOM 4 O PRO A 22 4.873 -6.258 5.607 1.00 0.76 O ATOM 5 CB PRO A 22 3.428 -6.505 2.800 1.00 0.95 C ATOM 6 CG PRO A 22 2.223 -6.213 1.981 1.00 0.89 C ATOM 7 CD PRO A 22 1.307 -5.441 2.876 1.00 0.64 C ATOM 0 HA PRO A 22 2.928 -7.612 4.653 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.175 -5.718 2.696 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.900 -7.436 2.487 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.482 -5.636 1.094 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.751 -7.133 1.636 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.540 -4.376 2.877 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.264 -5.539 2.575 1.00 0.64 H new ATOM 15 N TYR A 23 3.405 -4.559 5.463 1.00 0.49 N ATOM 16 CA TYR A 23 4.168 -3.675 6.337 1.00 0.51 C ATOM 17 C TYR A 23 3.371 -3.352 7.590 1.00 0.77 C ATOM 18 O TYR A 23 2.153 -3.194 7.533 1.00 1.47 O ATOM 19 CB TYR A 23 4.539 -2.401 5.587 1.00 0.50 C ATOM 20 CG TYR A 23 5.220 -2.686 4.273 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.152 -3.712 4.168 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.922 -1.949 3.136 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.767 -3.994 2.969 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.535 -2.227 1.930 1.00 0.49 C ATOM 25 CZ TYR A 23 6.456 -3.250 1.849 1.00 0.32 C ATOM 26 OH TYR A 23 7.069 -3.529 0.651 1.00 0.58 O ATOM 0 H TYR A 23 2.539 -4.153 5.107 1.00 0.49 H new ATOM 0 HA TYR A 23 5.085 -4.179 6.641 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.639 -1.813 5.407 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.196 -1.794 6.210 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.398 -4.298 5.042 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.201 -1.147 3.195 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.490 -4.794 2.905 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.294 -1.645 1.053 1.00 0.49 H new ATOM 0 HH TYR A 23 7.535 -2.730 0.328 1.00 0.58 H new ATOM 36 N LYS A 24 4.050 -3.273 8.727 1.00 0.58 N ATOM 37 CA LYS A 24 3.369 -2.994 9.985 1.00 0.74 C ATOM 38 C LYS A 24 3.844 -1.696 10.628 1.00 0.46 C ATOM 39 O LYS A 24 3.031 -0.928 11.145 1.00 0.48 O ATOM 40 CB LYS A 24 3.564 -4.164 10.952 1.00 1.13 C ATOM 41 CG LYS A 24 2.264 -4.809 11.416 1.00 1.69 C ATOM 42 CD LYS A 24 1.264 -4.970 10.277 1.00 2.10 C ATOM 43 CE LYS A 24 0.118 -3.977 10.402 1.00 2.94 C ATOM 44 NZ LYS A 24 -1.207 -4.636 10.235 1.00 3.49 N ATOM 0 H LYS A 24 5.060 -3.396 8.805 1.00 0.58 H new ATOM 0 HA LYS A 24 2.309 -2.872 9.762 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.181 -4.922 10.469 1.00 1.13 H new ATOM 0 HB3 LYS A 24 4.115 -3.813 11.825 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.479 -5.786 11.849 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.820 -4.201 12.204 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.770 -4.826 9.323 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.869 -5.986 10.278 1.00 2.10 H new ATOM 0 HE2 LYS A 24 0.162 -3.492 11.377 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.232 -3.195 9.652 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -1.962 -3.926 10.327 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.259 -5.077 9.295 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -1.327 -5.365 10.967 1.00 3.49 H new ATOM 58 N THR A 25 5.148 -1.441 10.604 1.00 0.51 N ATOM 59 CA THR A 25 5.689 -0.222 11.195 1.00 0.54 C ATOM 60 C THR A 25 6.532 0.551 10.185 1.00 0.71 C ATOM 61 O THR A 25 6.222 1.694 9.841 1.00 1.50 O ATOM 62 CB THR A 25 6.523 -0.570 12.426 1.00 0.71 C ATOM 63 OG1 THR A 25 7.638 -1.368 12.070 1.00 0.98 O ATOM 64 CG2 THR A 25 5.734 -1.313 13.484 1.00 0.57 C ATOM 0 H THR A 25 5.845 -2.057 10.185 1.00 0.51 H new ATOM 0 HA THR A 25 4.856 0.415 11.494 1.00 0.54 H new ATOM 0 HB THR A 25 6.847 0.385 12.841 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.160 -1.578 12.873 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.381 -1.532 14.333 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.898 -0.697 13.814 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.355 -2.246 13.067 1.00 0.57 H new ATOM 72 N LYS A 26 7.602 -0.083 9.717 1.00 0.34 N ATOM 73 CA LYS A 26 8.509 0.525 8.745 1.00 0.34 C ATOM 74 C LYS A 26 9.622 -0.449 8.384 1.00 0.39 C ATOM 75 O LYS A 26 9.879 -0.708 7.208 1.00 0.42 O ATOM 76 CB LYS A 26 9.108 1.821 9.300 1.00 0.42 C ATOM 77 CG LYS A 26 9.546 2.801 8.230 1.00 0.66 C ATOM 78 CD LYS A 26 9.414 4.237 8.714 1.00 0.83 C ATOM 79 CE LYS A 26 10.411 4.550 9.817 1.00 0.99 C ATOM 80 NZ LYS A 26 9.819 4.369 11.171 1.00 1.34 N ATOM 0 H LYS A 26 7.866 -1.028 9.998 1.00 0.34 H new ATOM 0 HA LYS A 26 7.939 0.763 7.847 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.372 2.304 9.942 1.00 0.42 H new ATOM 0 HB3 LYS A 26 9.965 1.575 9.927 1.00 0.42 H new ATOM 0 HG2 LYS A 26 10.581 2.602 7.952 1.00 0.66 H new ATOM 0 HG3 LYS A 26 8.942 2.659 7.334 1.00 0.66 H new ATOM 0 HD2 LYS A 26 9.570 4.919 7.878 1.00 0.83 H new ATOM 0 HD3 LYS A 26 8.401 4.407 9.079 1.00 0.83 H new ATOM 0 HE2 LYS A 26 11.282 3.903 9.713 1.00 0.99 H new ATOM 0 HE3 LYS A 26 10.761 5.576 9.709 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 10.172 5.113 11.807 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 8.783 4.431 11.108 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 10.088 3.437 11.546 1.00 1.34 H new ATOM 94 N SER A 27 10.271 -1.001 9.408 1.00 0.45 N ATOM 95 CA SER A 27 11.347 -1.964 9.199 1.00 0.54 C ATOM 96 C SER A 27 10.844 -3.165 8.401 1.00 0.50 C ATOM 97 O SER A 27 11.624 -3.878 7.773 1.00 0.52 O ATOM 98 CB SER A 27 11.921 -2.425 10.542 1.00 0.66 C ATOM 99 OG SER A 27 11.091 -2.020 11.619 1.00 1.66 O ATOM 0 H SER A 27 10.070 -0.798 10.387 1.00 0.45 H new ATOM 0 HA SER A 27 12.138 -1.475 8.630 1.00 0.54 H new ATOM 0 HB2 SER A 27 12.021 -3.510 10.545 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.921 -2.012 10.674 1.00 0.66 H new ATOM 0 HG SER A 27 11.479 -2.328 12.465 1.00 1.66 H new ATOM 105 N ASP A 28 9.530 -3.375 8.430 1.00 0.49 N ATOM 106 CA ASP A 28 8.914 -4.481 7.706 1.00 0.49 C ATOM 107 C ASP A 28 9.116 -4.330 6.203 1.00 0.48 C ATOM 108 O ASP A 28 8.963 -5.290 5.448 1.00 0.66 O ATOM 109 CB ASP A 28 7.420 -4.557 8.027 1.00 0.50 C ATOM 110 CG ASP A 28 7.151 -5.188 9.380 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.227 -4.467 10.397 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.863 -6.403 9.420 1.00 1.87 O ATOM 0 H ASP A 28 8.872 -2.793 8.948 1.00 0.49 H new ATOM 0 HA ASP A 28 9.396 -5.405 8.026 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.995 -3.553 8.006 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.914 -5.134 7.253 1.00 0.50 H new ATOM 117 N LEU A 29 9.458 -3.120 5.766 1.00 0.42 N ATOM 118 CA LEU A 29 9.673 -2.850 4.350 1.00 0.42 C ATOM 119 C LEU A 29 10.760 -3.744 3.768 1.00 0.51 C ATOM 120 O LEU A 29 11.511 -4.387 4.503 1.00 0.59 O ATOM 121 CB LEU A 29 10.041 -1.384 4.142 1.00 0.40 C ATOM 122 CG LEU A 29 8.914 -0.399 4.442 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.431 1.025 4.391 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.768 -0.584 3.460 1.00 0.34 C ATOM 0 H LEU A 29 9.592 -2.312 6.374 1.00 0.42 H new ATOM 0 HA LEU A 29 8.742 -3.068 3.827 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.895 -1.144 4.776 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.362 -1.246 3.109 1.00 0.40 H new ATOM 0 HG LEU A 29 8.541 -0.597 5.447 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.616 1.716 4.607 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.220 1.152 5.132 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.829 1.232 3.398 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.974 0.127 3.689 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.127 -0.412 2.445 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.380 -1.600 3.540 1.00 0.34 H new ATOM 136 N PRO A 30 10.848 -3.805 2.428 1.00 0.50 N ATOM 137 CA PRO A 30 11.833 -4.629 1.728 1.00 0.55 C ATOM 138 C PRO A 30 13.263 -4.144 1.928 1.00 0.57 C ATOM 139 O PRO A 30 13.542 -2.950 1.854 1.00 0.98 O ATOM 140 CB PRO A 30 11.435 -4.501 0.251 1.00 0.53 C ATOM 141 CG PRO A 30 10.066 -3.931 0.252 1.00 0.58 C ATOM 142 CD PRO A 30 9.981 -3.084 1.483 1.00 0.48 C ATOM 0 HA PRO A 30 11.827 -5.653 2.102 1.00 0.55 H new ATOM 0 HB2 PRO A 30 12.128 -3.854 -0.287 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.455 -5.471 -0.245 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.888 -3.337 -0.645 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.314 -4.719 0.267 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.334 -2.069 1.302 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.958 -3.005 1.851 1.00 0.48 H new ATOM 150 N GLU A 31 14.167 -5.085 2.180 1.00 0.57 N ATOM 151 CA GLU A 31 15.571 -4.750 2.385 1.00 0.53 C ATOM 152 C GLU A 31 16.078 -3.852 1.258 1.00 0.32 C ATOM 153 O GLU A 31 16.760 -2.862 1.506 1.00 0.55 O ATOM 154 CB GLU A 31 16.431 -6.018 2.488 1.00 0.67 C ATOM 155 CG GLU A 31 16.405 -6.901 1.248 1.00 1.21 C ATOM 156 CD GLU A 31 15.164 -7.768 1.173 1.00 2.01 C ATOM 157 OE1 GLU A 31 14.772 -8.335 2.214 1.00 2.85 O ATOM 158 OE2 GLU A 31 14.585 -7.880 0.071 1.00 2.34 O ATOM 0 H GLU A 31 13.954 -6.080 2.247 1.00 0.57 H new ATOM 0 HA GLU A 31 15.654 -4.207 3.327 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.462 -5.727 2.690 1.00 0.67 H new ATOM 0 HB3 GLU A 31 16.092 -6.603 3.343 1.00 0.67 H new ATOM 0 HG2 GLU A 31 16.459 -6.273 0.359 1.00 1.21 H new ATOM 0 HG3 GLU A 31 17.289 -7.538 1.242 1.00 1.21 H new ATOM 165 N SER A 32 15.714 -4.182 0.021 1.00 0.22 N ATOM 166 CA SER A 32 16.122 -3.383 -1.135 1.00 0.47 C ATOM 167 C SER A 32 15.521 -1.984 -1.066 1.00 0.72 C ATOM 168 O SER A 32 15.945 -1.074 -1.782 1.00 1.38 O ATOM 169 CB SER A 32 15.682 -4.060 -2.427 1.00 0.58 C ATOM 170 OG SER A 32 16.441 -3.600 -3.533 1.00 1.23 O ATOM 0 H SER A 32 15.140 -4.993 -0.208 1.00 0.22 H new ATOM 0 HA SER A 32 17.209 -3.301 -1.121 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.793 -5.140 -2.331 1.00 0.58 H new ATOM 0 HB3 SER A 32 14.624 -3.863 -2.602 1.00 0.58 H new ATOM 0 HG SER A 32 16.542 -2.627 -3.479 1.00 1.23 H new ATOM 176 N VAL A 33 14.537 -1.823 -0.192 1.00 0.25 N ATOM 177 CA VAL A 33 13.869 -0.551 -0.001 1.00 0.32 C ATOM 178 C VAL A 33 14.492 0.191 1.178 1.00 0.34 C ATOM 179 O VAL A 33 14.935 1.332 1.048 1.00 0.45 O ATOM 180 CB VAL A 33 12.362 -0.765 0.241 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.659 0.557 0.513 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.739 -1.475 -0.953 1.00 0.48 C ATOM 0 H VAL A 33 14.182 -2.572 0.402 1.00 0.25 H new ATOM 0 HA VAL A 33 13.992 0.048 -0.903 1.00 0.32 H new ATOM 0 HB VAL A 33 12.239 -1.392 1.124 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.597 0.377 0.680 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.092 1.024 1.398 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.784 1.219 -0.344 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.674 -1.622 -0.774 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.876 -0.869 -1.849 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.221 -2.443 -1.093 1.00 0.48 H new ATOM 192 N LYS A 34 14.526 -0.470 2.326 1.00 0.34 N ATOM 193 CA LYS A 34 15.102 0.114 3.530 1.00 0.41 C ATOM 194 C LYS A 34 16.591 0.410 3.329 1.00 0.40 C ATOM 195 O LYS A 34 17.129 1.356 3.906 1.00 0.42 O ATOM 196 CB LYS A 34 14.928 -0.847 4.707 1.00 0.42 C ATOM 197 CG LYS A 34 13.484 -1.242 4.962 1.00 0.44 C ATOM 198 CD LYS A 34 13.368 -2.249 6.095 1.00 0.59 C ATOM 199 CE LYS A 34 14.141 -3.527 5.796 1.00 0.66 C ATOM 200 NZ LYS A 34 14.184 -4.441 6.973 1.00 1.25 N ATOM 0 H LYS A 34 14.160 -1.414 2.450 1.00 0.34 H new ATOM 0 HA LYS A 34 14.584 1.049 3.741 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.514 -1.747 4.520 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.333 -0.384 5.606 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.901 -0.353 5.204 1.00 0.44 H new ATOM 0 HG3 LYS A 34 13.057 -1.666 4.053 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.743 -1.804 7.017 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.318 -2.490 6.262 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.679 -4.042 4.954 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.158 -3.274 5.496 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.201 -5.428 6.646 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 15.039 -4.247 7.532 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.342 -4.286 7.563 1.00 1.25 H new ATOM 214 N HIS A 35 17.251 -0.412 2.509 1.00 0.40 N ATOM 215 CA HIS A 35 18.680 -0.252 2.227 1.00 0.41 C ATOM 216 C HIS A 35 18.925 0.793 1.139 1.00 0.40 C ATOM 217 O HIS A 35 19.932 0.745 0.434 1.00 0.41 O ATOM 218 CB HIS A 35 19.293 -1.590 1.809 1.00 0.44 C ATOM 219 CG HIS A 35 20.386 -2.062 2.718 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.622 -1.456 2.791 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.422 -3.091 3.598 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.372 -2.091 3.674 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.666 -3.086 4.178 1.00 1.04 N ATOM 0 H HIS A 35 16.816 -1.199 2.027 1.00 0.40 H new ATOM 0 HA HIS A 35 19.159 0.095 3.143 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.508 -2.345 1.777 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.688 -1.498 0.797 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.621 -3.786 3.805 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.388 -1.839 3.938 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.992 -3.745 4.885 1.00 1.04 H new ATOM 231 N VAL A 36 17.994 1.726 1.002 1.00 0.40 N ATOM 232 CA VAL A 36 18.097 2.773 -0.002 1.00 0.42 C ATOM 233 C VAL A 36 17.237 3.969 0.382 1.00 0.41 C ATOM 234 O VAL A 36 17.592 5.115 0.108 1.00 0.54 O ATOM 235 CB VAL A 36 17.642 2.254 -1.377 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.667 1.287 -1.946 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.283 1.582 -1.263 1.00 0.49 C ATOM 0 H VAL A 36 17.154 1.778 1.578 1.00 0.40 H new ATOM 0 HA VAL A 36 19.142 3.078 -0.057 1.00 0.42 H new ATOM 0 HB VAL A 36 17.555 3.102 -2.057 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.329 0.930 -2.919 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.624 1.796 -2.059 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.784 0.441 -1.269 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.973 1.219 -2.243 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.349 0.743 -0.570 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.551 2.301 -0.894 1.00 0.49 H new ATOM 247 N LEU A 37 16.102 3.691 1.015 1.00 0.29 N ATOM 248 CA LEU A 37 15.191 4.742 1.432 1.00 0.27 C ATOM 249 C LEU A 37 15.516 5.256 2.819 1.00 0.33 C ATOM 250 O LEU A 37 15.657 4.494 3.776 1.00 0.43 O ATOM 251 CB LEU A 37 13.745 4.255 1.400 1.00 0.27 C ATOM 252 CG LEU A 37 12.858 4.889 0.328 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.672 5.264 -0.901 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.719 3.950 -0.030 1.00 0.31 C ATOM 0 H LEU A 37 15.794 2.747 1.249 1.00 0.29 H new ATOM 0 HA LEU A 37 15.314 5.562 0.724 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.747 3.175 1.252 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.296 4.442 2.375 1.00 0.27 H new ATOM 0 HG LEU A 37 12.431 5.808 0.729 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.017 5.713 -1.648 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.446 5.978 -0.621 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.137 4.370 -1.316 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.094 4.411 -0.794 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.126 3.013 -0.411 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.119 3.751 0.858 1.00 0.31 H new ATOM 266 N PRO A 38 15.632 6.577 2.929 1.00 0.33 N ATOM 267 CA PRO A 38 15.933 7.262 4.185 1.00 0.43 C ATOM 268 C PRO A 38 14.870 6.988 5.249 1.00 0.48 C ATOM 269 O PRO A 38 13.965 6.182 5.038 1.00 1.04 O ATOM 270 CB PRO A 38 15.957 8.738 3.767 1.00 0.44 C ATOM 271 CG PRO A 38 16.249 8.687 2.305 1.00 0.40 C ATOM 272 CD PRO A 38 15.474 7.522 1.817 1.00 0.29 C ATOM 0 HA PRO A 38 16.865 6.931 4.643 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.004 9.227 3.968 1.00 0.44 H new ATOM 0 HB3 PRO A 38 16.721 9.295 4.309 1.00 0.44 H new ATOM 0 HG2 PRO A 38 15.942 9.606 1.806 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.315 8.563 2.116 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.428 7.772 1.637 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.873 7.126 0.883 1.00 0.29 H new ATOM 280 N SER A 39 14.998 7.639 6.399 1.00 0.48 N ATOM 281 CA SER A 39 14.065 7.440 7.506 1.00 0.47 C ATOM 282 C SER A 39 12.608 7.708 7.116 1.00 0.40 C ATOM 283 O SER A 39 11.814 6.778 6.968 1.00 0.47 O ATOM 284 CB SER A 39 14.457 8.325 8.691 1.00 0.55 C ATOM 285 OG SER A 39 13.778 7.932 9.870 1.00 1.37 O ATOM 0 H SER A 39 15.740 8.311 6.591 1.00 0.48 H new ATOM 0 HA SER A 39 14.132 6.389 7.787 1.00 0.47 H new ATOM 0 HB2 SER A 39 15.534 8.267 8.852 1.00 0.55 H new ATOM 0 HB3 SER A 39 14.225 9.365 8.464 1.00 0.55 H new ATOM 0 HG SER A 39 14.048 8.513 10.612 1.00 1.37 H new ATOM 291 N HIS A 40 12.253 8.985 6.986 1.00 0.30 N ATOM 292 CA HIS A 40 10.884 9.379 6.654 1.00 0.27 C ATOM 293 C HIS A 40 10.401 8.797 5.323 1.00 0.21 C ATOM 294 O HIS A 40 9.206 8.800 5.046 1.00 0.23 O ATOM 295 CB HIS A 40 10.772 10.906 6.628 1.00 0.29 C ATOM 296 CG HIS A 40 9.394 11.407 6.325 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.295 11.119 7.107 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.938 12.193 5.320 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.225 11.701 6.599 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.588 12.360 5.514 1.00 0.57 N ATOM 0 H HIS A 40 12.896 9.767 7.106 1.00 0.30 H new ATOM 0 HA HIS A 40 10.239 8.969 7.431 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.087 11.300 7.594 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.463 11.299 5.882 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.526 12.611 4.516 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.224 11.647 7.002 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.967 12.905 4.916 1.00 0.57 H new ATOM 308 N ALA A 41 11.318 8.298 4.502 1.00 0.17 N ATOM 309 CA ALA A 41 10.943 7.728 3.210 1.00 0.15 C ATOM 310 C ALA A 41 10.202 6.413 3.382 1.00 0.16 C ATOM 311 O ALA A 41 9.266 6.114 2.643 1.00 0.32 O ATOM 312 CB ALA A 41 12.171 7.522 2.349 1.00 0.22 C ATOM 0 H ALA A 41 12.318 8.275 4.704 1.00 0.17 H new ATOM 0 HA ALA A 41 10.274 8.433 2.716 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.876 7.097 1.390 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.665 8.480 2.185 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.858 6.841 2.852 1.00 0.22 H new ATOM 318 N GLN A 42 10.621 5.632 4.363 1.00 0.10 N ATOM 319 CA GLN A 42 9.989 4.352 4.637 1.00 0.10 C ATOM 320 C GLN A 42 8.572 4.577 5.146 1.00 0.13 C ATOM 321 O GLN A 42 7.639 3.889 4.732 1.00 0.16 O ATOM 322 CB GLN A 42 10.825 3.581 5.649 1.00 0.13 C ATOM 323 CG GLN A 42 12.270 3.448 5.216 1.00 0.14 C ATOM 324 CD GLN A 42 13.248 3.671 6.352 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.870 3.657 7.523 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.515 3.880 6.013 1.00 0.23 N ATOM 0 H GLN A 42 11.397 5.862 4.984 1.00 0.10 H new ATOM 0 HA GLN A 42 9.929 3.763 3.722 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.782 4.087 6.614 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.397 2.588 5.790 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.428 2.455 4.796 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.474 4.166 4.421 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.786 3.883 5.030 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.217 4.037 6.736 1.00 0.23 H new ATOM 335 N ASP A 43 8.411 5.573 6.012 1.00 0.16 N ATOM 336 CA ASP A 43 7.097 5.917 6.530 1.00 0.22 C ATOM 337 C ASP A 43 6.215 6.324 5.359 1.00 0.20 C ATOM 338 O ASP A 43 5.044 5.956 5.274 1.00 0.23 O ATOM 339 CB ASP A 43 7.204 7.060 7.545 1.00 0.27 C ATOM 340 CG ASP A 43 6.141 6.982 8.621 1.00 0.32 C ATOM 341 OD1 ASP A 43 4.950 7.157 8.293 1.00 0.61 O ATOM 342 OD2 ASP A 43 6.500 6.747 9.795 1.00 0.59 O ATOM 0 H ASP A 43 9.172 6.152 6.367 1.00 0.16 H new ATOM 0 HA ASP A 43 6.662 5.059 7.042 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.189 7.037 8.010 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.119 8.014 7.024 1.00 0.27 H new ATOM 347 N ILE A 44 6.830 7.051 4.432 1.00 0.18 N ATOM 348 CA ILE A 44 6.163 7.487 3.216 1.00 0.16 C ATOM 349 C ILE A 44 5.814 6.268 2.385 1.00 0.14 C ATOM 350 O ILE A 44 4.666 6.051 2.001 1.00 0.16 O ATOM 351 CB ILE A 44 7.082 8.419 2.398 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.203 9.765 3.108 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.560 8.619 0.973 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.007 10.787 2.339 1.00 0.26 C ATOM 0 H ILE A 44 7.802 7.352 4.504 1.00 0.18 H new ATOM 0 HA ILE A 44 5.259 8.036 3.481 1.00 0.16 H new ATOM 0 HB ILE A 44 8.064 7.951 2.325 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.204 10.162 3.288 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.665 9.611 4.083 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.233 9.281 0.428 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.509 7.656 0.466 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.565 9.063 1.009 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.050 11.717 2.905 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.018 10.411 2.182 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.534 10.971 1.374 1.00 0.26 H new ATOM 366 N TYR A 45 6.840 5.471 2.129 1.00 0.17 N ATOM 367 CA TYR A 45 6.704 4.251 1.359 1.00 0.15 C ATOM 368 C TYR A 45 5.602 3.367 1.935 1.00 0.14 C ATOM 369 O TYR A 45 4.585 3.126 1.289 1.00 0.19 O ATOM 370 CB TYR A 45 8.031 3.499 1.354 1.00 0.16 C ATOM 371 CG TYR A 45 8.054 2.308 0.426 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.245 1.207 0.660 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.884 2.292 -0.685 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.262 0.117 -0.189 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.906 1.206 -1.540 1.00 0.27 C ATOM 376 CZ TYR A 45 8.092 0.122 -1.287 1.00 0.27 C ATOM 377 OH TYR A 45 8.109 -0.962 -2.136 1.00 0.34 O ATOM 0 H TYR A 45 7.790 5.655 2.451 1.00 0.17 H new ATOM 0 HA TYR A 45 6.431 4.511 0.336 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.826 4.187 1.067 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.251 3.162 2.367 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.591 1.201 1.519 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.522 3.140 -0.885 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.627 -0.734 0.008 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.557 1.206 -2.402 1.00 0.27 H new ATOM 0 HH TYR A 45 8.374 -0.671 -3.033 1.00 0.34 H new ATOM 387 N LYS A 46 5.816 2.885 3.152 1.00 0.15 N ATOM 388 CA LYS A 46 4.850 2.022 3.820 1.00 0.18 C ATOM 389 C LYS A 46 3.451 2.640 3.849 1.00 0.17 C ATOM 390 O LYS A 46 2.476 2.005 3.445 1.00 0.21 O ATOM 391 CB LYS A 46 5.317 1.730 5.246 1.00 0.20 C ATOM 392 CG LYS A 46 4.283 1.008 6.091 1.00 0.23 C ATOM 393 CD LYS A 46 4.802 0.731 7.489 1.00 0.27 C ATOM 394 CE LYS A 46 3.688 0.816 8.519 1.00 0.35 C ATOM 395 NZ LYS A 46 3.175 2.208 8.672 1.00 1.20 N ATOM 0 H LYS A 46 6.655 3.078 3.699 1.00 0.15 H new ATOM 0 HA LYS A 46 4.788 1.094 3.251 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.225 1.128 5.205 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.579 2.669 5.733 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.376 1.610 6.151 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.011 0.068 5.610 1.00 0.23 H new ATOM 0 HD2 LYS A 46 5.255 -0.260 7.521 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.585 1.448 7.737 1.00 0.27 H new ATOM 0 HE2 LYS A 46 2.870 0.158 8.224 1.00 0.35 H new ATOM 0 HE3 LYS A 46 4.055 0.457 9.481 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 2.726 2.312 9.604 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 3.965 2.880 8.591 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.476 2.404 7.928 1.00 1.20 H new ATOM 409 N GLU A 47 3.353 3.874 4.335 1.00 0.14 N ATOM 410 CA GLU A 47 2.062 4.555 4.421 1.00 0.14 C ATOM 411 C GLU A 47 1.402 4.653 3.058 1.00 0.13 C ATOM 412 O GLU A 47 0.188 4.497 2.930 1.00 0.20 O ATOM 413 CB GLU A 47 2.224 5.950 5.010 1.00 0.15 C ATOM 414 CG GLU A 47 2.566 5.950 6.488 1.00 0.16 C ATOM 415 CD GLU A 47 1.437 6.491 7.346 1.00 1.17 C ATOM 416 OE1 GLU A 47 1.162 7.707 7.265 1.00 2.04 O ATOM 417 OE2 GLU A 47 0.829 5.700 8.097 1.00 1.67 O ATOM 0 H GLU A 47 4.145 4.421 4.673 1.00 0.14 H new ATOM 0 HA GLU A 47 1.424 3.963 5.077 1.00 0.14 H new ATOM 0 HB2 GLU A 47 3.007 6.477 4.465 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.300 6.508 4.860 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.802 4.934 6.803 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.461 6.550 6.650 1.00 0.16 H new ATOM 424 N ALA A 48 2.208 4.901 2.040 1.00 0.12 N ATOM 425 CA ALA A 48 1.697 5.006 0.685 1.00 0.13 C ATOM 426 C ALA A 48 1.308 3.630 0.179 1.00 0.13 C ATOM 427 O ALA A 48 0.280 3.459 -0.478 1.00 0.21 O ATOM 428 CB ALA A 48 2.726 5.658 -0.222 1.00 0.17 C ATOM 0 H ALA A 48 3.216 5.033 2.126 1.00 0.12 H new ATOM 0 HA ALA A 48 0.809 5.638 0.682 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.326 5.729 -1.234 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.956 6.657 0.148 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.635 5.057 -0.232 1.00 0.17 H new ATOM 434 N PHE A 49 2.132 2.643 0.511 1.00 0.11 N ATOM 435 CA PHE A 49 1.875 1.267 0.120 1.00 0.11 C ATOM 436 C PHE A 49 0.554 0.796 0.718 1.00 0.12 C ATOM 437 O PHE A 49 -0.319 0.294 0.010 1.00 0.17 O ATOM 438 CB PHE A 49 3.023 0.364 0.590 1.00 0.13 C ATOM 439 CG PHE A 49 2.811 -1.098 0.300 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.819 -1.825 0.945 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.602 -1.744 -0.638 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.619 -3.162 0.652 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.409 -3.081 -0.927 1.00 0.26 C ATOM 444 CZ PHE A 49 2.413 -3.790 -0.285 1.00 0.30 C ATOM 0 H PHE A 49 2.987 2.774 1.052 1.00 0.11 H new ATOM 0 HA PHE A 49 1.809 1.212 -0.967 1.00 0.11 H new ATOM 0 HB2 PHE A 49 3.946 0.689 0.110 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.158 0.495 1.664 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.197 -1.341 1.683 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.379 -1.195 -1.149 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.841 -3.715 1.157 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.037 -3.572 -1.655 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.256 -4.833 -0.516 1.00 0.30 H new ATOM 454 N ASN A 50 0.420 0.966 2.032 1.00 0.16 N ATOM 455 CA ASN A 50 -0.789 0.563 2.744 1.00 0.21 C ATOM 456 C ASN A 50 -2.035 1.149 2.089 1.00 0.22 C ATOM 457 O ASN A 50 -3.023 0.449 1.870 1.00 0.28 O ATOM 458 CB ASN A 50 -0.709 1.013 4.202 1.00 0.27 C ATOM 459 CG ASN A 50 0.544 0.512 4.892 1.00 0.31 C ATOM 460 OD1 ASN A 50 1.241 1.271 5.566 1.00 0.89 O ATOM 461 ND2 ASN A 50 0.842 -0.772 4.725 1.00 0.61 N ATOM 0 H ASN A 50 1.137 1.382 2.626 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.861 -0.524 2.702 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.734 2.102 4.245 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.586 0.652 4.740 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.676 -1.163 5.164 1.00 0.61 H new ATOM 0 HD22 ASN A 50 0.237 -1.366 4.158 1.00 0.61 H new ATOM 468 N SER A 51 -1.982 2.437 1.769 1.00 0.23 N ATOM 469 CA SER A 51 -3.108 3.107 1.130 1.00 0.27 C ATOM 470 C SER A 51 -3.482 2.390 -0.160 1.00 0.25 C ATOM 471 O SER A 51 -4.646 2.072 -0.393 1.00 0.29 O ATOM 472 CB SER A 51 -2.764 4.566 0.838 1.00 0.32 C ATOM 473 OG SER A 51 -3.932 5.366 0.783 1.00 0.45 O ATOM 0 H SER A 51 -1.175 3.036 1.941 1.00 0.23 H new ATOM 0 HA SER A 51 -3.960 3.079 1.810 1.00 0.27 H new ATOM 0 HB2 SER A 51 -2.095 4.946 1.610 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.229 4.634 -0.109 1.00 0.32 H new ATOM 0 HG SER A 51 -3.683 6.295 0.596 1.00 0.45 H new ATOM 479 N ALA A 52 -2.478 2.105 -0.980 1.00 0.23 N ATOM 480 CA ALA A 52 -2.705 1.393 -2.228 1.00 0.23 C ATOM 481 C ALA A 52 -3.174 -0.024 -1.929 1.00 0.24 C ATOM 482 O ALA A 52 -3.938 -0.614 -2.691 1.00 0.31 O ATOM 483 CB ALA A 52 -1.442 1.378 -3.074 1.00 0.21 C ATOM 0 H ALA A 52 -1.505 2.355 -0.804 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.480 1.908 -2.796 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.633 0.841 -4.003 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.144 2.402 -3.301 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.642 0.881 -2.525 1.00 0.21 H new ATOM 489 N TRP A 53 -2.720 -0.553 -0.795 1.00 0.21 N ATOM 490 CA TRP A 53 -3.094 -1.889 -0.358 1.00 0.25 C ATOM 491 C TRP A 53 -4.582 -1.919 -0.010 1.00 0.30 C ATOM 492 O TRP A 53 -5.330 -2.759 -0.512 1.00 0.34 O ATOM 493 CB TRP A 53 -2.236 -2.294 0.853 1.00 0.27 C ATOM 494 CG TRP A 53 -2.758 -3.469 1.627 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.375 -4.767 1.488 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.741 -3.448 2.668 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.066 -5.560 2.367 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.910 -4.776 3.104 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.497 -2.442 3.272 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.804 -5.121 4.114 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.383 -2.784 4.277 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.530 -4.115 4.688 1.00 0.67 C ATOM 0 H TRP A 53 -2.087 -0.068 -0.159 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.916 -2.604 -1.161 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.228 -2.523 0.507 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.155 -1.440 1.526 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.634 -5.121 0.787 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -2.967 -6.571 2.457 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.392 -1.414 2.960 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.920 -6.146 4.432 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.971 -2.013 4.753 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -6.231 -4.351 5.475 1.00 0.67 H new ATOM 513 N ASP A 54 -5.003 -0.991 0.847 1.00 0.33 N ATOM 514 CA ASP A 54 -6.402 -0.899 1.256 1.00 0.40 C ATOM 515 C ASP A 54 -7.262 -0.406 0.100 1.00 0.40 C ATOM 516 O ASP A 54 -8.418 -0.803 -0.043 1.00 0.48 O ATOM 517 CB ASP A 54 -6.549 0.041 2.455 1.00 0.43 C ATOM 518 CG ASP A 54 -7.790 -0.260 3.276 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.714 -0.907 2.740 1.00 1.17 O ATOM 520 OD2 ASP A 54 -7.832 0.147 4.456 1.00 0.86 O ATOM 0 H ASP A 54 -4.394 -0.292 1.272 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.740 -1.894 1.547 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.667 -0.043 3.090 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.591 1.072 2.103 1.00 0.43 H new ATOM 525 N GLN A 55 -6.682 0.457 -0.730 1.00 0.38 N ATOM 526 CA GLN A 55 -7.393 0.991 -1.878 1.00 0.45 C ATOM 527 C GLN A 55 -7.645 -0.118 -2.883 1.00 0.49 C ATOM 528 O GLN A 55 -8.593 -0.071 -3.667 1.00 0.59 O ATOM 529 CB GLN A 55 -6.594 2.123 -2.522 1.00 0.49 C ATOM 530 CG GLN A 55 -6.730 3.446 -1.791 1.00 0.52 C ATOM 531 CD GLN A 55 -6.365 4.633 -2.661 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.127 5.033 -3.539 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.189 5.200 -2.417 1.00 0.59 N ATOM 0 H GLN A 55 -5.726 0.797 -0.626 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.350 1.395 -1.547 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.542 1.841 -2.556 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.924 2.250 -3.553 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.756 3.559 -1.440 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.090 3.437 -0.908 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.590 4.833 -1.678 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -4.885 6.002 -2.969 1.00 0.59 H new ATOM 542 N TYR A 56 -6.790 -1.126 -2.837 1.00 0.44 N ATOM 543 CA TYR A 56 -6.901 -2.279 -3.718 1.00 0.52 C ATOM 544 C TYR A 56 -8.091 -3.146 -3.317 1.00 0.68 C ATOM 545 O TYR A 56 -7.943 -4.338 -3.046 1.00 0.79 O ATOM 546 CB TYR A 56 -5.613 -3.100 -3.667 1.00 0.49 C ATOM 547 CG TYR A 56 -5.091 -3.474 -5.024 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.498 -2.531 -5.846 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.193 -4.776 -5.480 1.00 0.38 C ATOM 550 CE1 TYR A 56 -4.020 -2.876 -7.093 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.718 -5.131 -6.723 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.131 -4.179 -7.528 1.00 0.26 C ATOM 553 OH TYR A 56 -3.656 -4.529 -8.771 1.00 0.35 O ATOM 0 H TYR A 56 -6.002 -1.169 -2.191 1.00 0.44 H new ATOM 0 HA TYR A 56 -7.058 -1.925 -4.737 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.849 -2.532 -3.136 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.792 -4.008 -3.092 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.408 -1.510 -5.506 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.652 -5.525 -4.852 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.562 -2.130 -7.725 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.805 -6.152 -7.066 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.723 -3.760 -9.375 1.00 0.35 H new ATOM 563 N LYS A 57 -9.273 -2.542 -3.284 1.00 0.76 N ATOM 564 CA LYS A 57 -10.484 -3.260 -2.919 1.00 0.95 C ATOM 565 C LYS A 57 -10.961 -4.145 -4.068 1.00 1.08 C ATOM 566 O LYS A 57 -11.905 -4.920 -3.920 1.00 1.26 O ATOM 567 CB LYS A 57 -11.578 -2.275 -2.514 1.00 1.01 C ATOM 568 CG LYS A 57 -12.157 -2.536 -1.132 1.00 0.94 C ATOM 569 CD LYS A 57 -12.861 -3.883 -1.063 1.00 1.21 C ATOM 570 CE LYS A 57 -13.993 -3.868 -0.046 1.00 2.33 C ATOM 571 NZ LYS A 57 -13.531 -3.406 1.292 1.00 3.35 N ATOM 0 H LYS A 57 -9.417 -1.557 -3.506 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.258 -3.904 -2.069 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.172 -1.264 -2.543 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.382 -2.317 -3.249 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.358 -2.504 -0.391 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -12.861 -1.744 -0.877 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.257 -4.139 -2.046 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -12.142 -4.658 -0.797 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -14.791 -3.215 -0.400 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -14.416 -4.869 0.042 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -14.261 -3.615 2.003 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -12.651 -3.899 1.544 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -13.358 -2.381 1.265 1.00 3.35 H new ATOM 585 N ASP A 58 -10.295 -4.025 -5.214 1.00 1.01 N ATOM 586 CA ASP A 58 -10.639 -4.814 -6.390 1.00 1.13 C ATOM 587 C ASP A 58 -10.037 -6.212 -6.298 1.00 1.14 C ATOM 588 O ASP A 58 -10.654 -7.195 -6.709 1.00 1.42 O ATOM 589 CB ASP A 58 -10.136 -4.116 -7.657 1.00 1.06 C ATOM 590 CG ASP A 58 -11.229 -3.923 -8.689 1.00 1.51 C ATOM 591 OD1 ASP A 58 -11.982 -2.932 -8.577 1.00 1.77 O ATOM 592 OD2 ASP A 58 -11.334 -4.761 -9.607 1.00 1.97 O ATOM 0 H ASP A 58 -9.512 -3.386 -5.351 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.724 -4.905 -6.435 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.717 -3.145 -7.391 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.328 -4.703 -8.094 1.00 1.06 H new ATOM 597 N LYS A 59 -8.822 -6.290 -5.763 1.00 0.93 N ATOM 598 CA LYS A 59 -8.126 -7.564 -5.623 1.00 0.95 C ATOM 599 C LYS A 59 -8.074 -8.010 -4.167 1.00 1.24 C ATOM 600 O LYS A 59 -7.062 -8.536 -3.702 1.00 1.41 O ATOM 601 CB LYS A 59 -6.710 -7.455 -6.172 1.00 1.23 C ATOM 602 CG LYS A 59 -6.189 -8.768 -6.716 1.00 1.58 C ATOM 603 CD LYS A 59 -5.542 -8.603 -8.082 1.00 2.11 C ATOM 604 CE LYS A 59 -6.570 -8.723 -9.194 1.00 2.48 C ATOM 605 NZ LYS A 59 -7.122 -7.397 -9.589 1.00 3.58 N ATOM 0 H LYS A 59 -8.299 -5.485 -5.419 1.00 0.93 H new ATOM 0 HA LYS A 59 -8.682 -8.309 -6.193 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -6.689 -6.705 -6.963 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -6.045 -7.105 -5.383 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -5.463 -9.186 -6.019 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -7.010 -9.482 -6.788 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -5.051 -7.631 -8.140 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -4.768 -9.359 -8.215 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -6.112 -9.198 -10.062 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -7.383 -9.372 -8.868 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -7.673 -7.497 -10.465 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -7.738 -7.038 -8.832 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -6.341 -6.729 -9.746 1.00 3.58 H new ATOM 619 N GLU A 60 -9.169 -7.797 -3.458 1.00 1.70 N ATOM 620 CA GLU A 60 -9.255 -8.177 -2.051 1.00 2.39 C ATOM 621 C GLU A 60 -9.577 -9.659 -1.903 1.00 2.63 C ATOM 622 O GLU A 60 -8.981 -10.356 -1.081 1.00 3.06 O ATOM 623 CB GLU A 60 -10.322 -7.346 -1.340 1.00 2.99 C ATOM 624 CG GLU A 60 -9.792 -6.045 -0.769 1.00 3.19 C ATOM 625 CD GLU A 60 -9.835 -6.008 0.746 1.00 3.81 C ATOM 626 OE1 GLU A 60 -8.971 -6.650 1.380 1.00 4.12 O ATOM 627 OE2 GLU A 60 -10.732 -5.337 1.299 1.00 4.34 O ATOM 0 H GLU A 60 -10.014 -7.363 -3.830 1.00 1.70 H new ATOM 0 HA GLU A 60 -8.285 -7.985 -1.593 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -11.127 -7.125 -2.041 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -10.755 -7.938 -0.534 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.765 -5.899 -1.102 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -10.377 -5.215 -1.165 1.00 3.19 H new ATOM 634 N ASP A 61 -10.525 -10.134 -2.701 1.00 2.55 N ATOM 635 CA ASP A 61 -10.930 -11.534 -2.658 1.00 3.03 C ATOM 636 C ASP A 61 -10.433 -12.282 -3.883 1.00 2.75 C ATOM 637 O ASP A 61 -11.059 -13.238 -4.340 1.00 3.24 O ATOM 638 CB ASP A 61 -12.453 -11.648 -2.547 1.00 3.39 C ATOM 639 CG ASP A 61 -12.882 -12.500 -1.368 1.00 3.64 C ATOM 640 OD1 ASP A 61 -12.517 -12.157 -0.224 1.00 3.74 O ATOM 641 OD2 ASP A 61 -13.582 -13.509 -1.591 1.00 4.14 O ATOM 0 H ASP A 61 -11.028 -9.570 -3.386 1.00 2.55 H new ATOM 0 HA ASP A 61 -10.480 -11.989 -1.776 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -12.883 -10.651 -2.448 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -12.851 -12.077 -3.467 1.00 3.39 H new ATOM 646 N ARG A 62 -9.300 -11.840 -4.412 1.00 2.05 N ATOM 647 CA ARG A 62 -8.713 -12.462 -5.580 1.00 1.85 C ATOM 648 C ARG A 62 -7.497 -13.286 -5.201 1.00 1.59 C ATOM 649 O ARG A 62 -6.738 -12.929 -4.299 1.00 1.46 O ATOM 650 CB ARG A 62 -8.301 -11.404 -6.595 1.00 1.66 C ATOM 651 CG ARG A 62 -9.446 -10.531 -7.075 1.00 1.75 C ATOM 652 CD ARG A 62 -10.443 -11.331 -7.900 1.00 1.97 C ATOM 653 NE ARG A 62 -10.389 -10.982 -9.319 1.00 2.85 N ATOM 654 CZ ARG A 62 -11.405 -10.449 -10.000 1.00 3.70 C ATOM 655 NH1 ARG A 62 -12.563 -10.194 -9.400 1.00 3.87 N ATOM 656 NH2 ARG A 62 -11.262 -10.171 -11.288 1.00 4.75 N ATOM 0 H ARG A 62 -8.771 -11.049 -4.045 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.465 -13.117 -6.020 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -7.534 -10.769 -6.152 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -7.848 -11.897 -7.455 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.953 -10.088 -6.218 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -9.053 -9.709 -7.673 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.240 -12.395 -7.781 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.450 -11.154 -7.522 1.00 1.97 H new ATOM 0 HE ARG A 62 -9.518 -11.157 -9.821 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.682 -10.406 -8.409 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -13.333 -9.786 -9.930 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -10.377 -10.365 -11.756 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -12.037 -9.764 -11.811 1.00 4.75 H new ATOM 670 N ARG A 63 -7.308 -14.374 -5.920 1.00 1.67 N ATOM 671 CA ARG A 63 -6.171 -15.254 -5.700 1.00 1.61 C ATOM 672 C ARG A 63 -4.874 -14.546 -6.082 1.00 1.14 C ATOM 673 O ARG A 63 -3.789 -14.935 -5.648 1.00 1.24 O ATOM 674 CB ARG A 63 -6.328 -16.531 -6.527 1.00 1.82 C ATOM 675 CG ARG A 63 -6.839 -16.277 -7.937 1.00 1.69 C ATOM 676 CD ARG A 63 -8.125 -17.044 -8.210 1.00 1.85 C ATOM 677 NE ARG A 63 -7.866 -18.441 -8.546 1.00 2.48 N ATOM 678 CZ ARG A 63 -7.901 -18.935 -9.783 1.00 3.21 C ATOM 679 NH1 ARG A 63 -8.197 -18.153 -10.815 1.00 3.44 N ATOM 680 NH2 ARG A 63 -7.639 -20.217 -9.990 1.00 4.15 N ATOM 0 H ARG A 63 -7.932 -14.674 -6.669 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.132 -15.517 -4.643 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -5.366 -17.040 -6.583 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -7.015 -17.205 -6.015 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.014 -15.210 -8.075 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.078 -16.571 -8.660 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -8.770 -16.995 -7.332 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.665 -16.568 -9.029 1.00 1.85 H new ATOM 0 HE ARG A 63 -7.644 -19.081 -7.784 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -8.400 -17.165 -10.664 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -8.221 -18.541 -11.758 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -7.411 -20.824 -9.203 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -7.665 -20.597 -10.936 1.00 4.15 H new ATOM 694 N ASP A 64 -4.998 -13.504 -6.902 1.00 0.85 N ATOM 695 CA ASP A 64 -3.847 -12.735 -7.356 1.00 0.59 C ATOM 696 C ASP A 64 -3.538 -11.587 -6.395 1.00 0.48 C ATOM 697 O ASP A 64 -3.363 -10.442 -6.813 1.00 0.41 O ATOM 698 CB ASP A 64 -4.114 -12.191 -8.761 1.00 0.88 C ATOM 699 CG ASP A 64 -2.940 -11.406 -9.318 1.00 1.20 C ATOM 700 OD1 ASP A 64 -1.907 -11.310 -8.622 1.00 1.70 O ATOM 701 OD2 ASP A 64 -3.055 -10.888 -10.448 1.00 1.49 O ATOM 0 H ASP A 64 -5.892 -13.173 -7.266 1.00 0.85 H new ATOM 0 HA ASP A 64 -2.979 -13.394 -7.381 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.341 -13.021 -9.430 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.995 -11.550 -8.737 1.00 0.88 H new ATOM 706 N ASP A 65 -3.484 -11.901 -5.104 1.00 0.52 N ATOM 707 CA ASP A 65 -3.206 -10.893 -4.086 1.00 0.47 C ATOM 708 C ASP A 65 -1.859 -10.221 -4.340 1.00 0.40 C ATOM 709 O ASP A 65 -1.654 -9.065 -3.974 1.00 0.34 O ATOM 710 CB ASP A 65 -3.223 -11.523 -2.691 1.00 0.60 C ATOM 711 CG ASP A 65 -4.566 -11.368 -2.002 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.177 -10.287 -2.126 1.00 2.74 O ATOM 713 OD2 ASP A 65 -5.005 -12.330 -1.334 1.00 2.36 O ATOM 0 H ASP A 65 -3.629 -12.842 -4.739 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.986 -10.134 -4.140 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.979 -12.582 -2.771 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.448 -11.063 -2.078 1.00 0.60 H new ATOM 718 N ALA A 66 -0.943 -10.949 -4.978 1.00 0.47 N ATOM 719 CA ALA A 66 0.375 -10.400 -5.281 1.00 0.50 C ATOM 720 C ALA A 66 0.235 -9.098 -6.051 1.00 0.44 C ATOM 721 O ALA A 66 0.941 -8.129 -5.784 1.00 0.45 O ATOM 722 CB ALA A 66 1.208 -11.386 -6.072 1.00 0.63 C ATOM 0 H ALA A 66 -1.088 -11.909 -5.291 1.00 0.47 H new ATOM 0 HA ALA A 66 0.886 -10.204 -4.338 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.184 -10.950 -6.283 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.337 -12.301 -5.493 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.704 -11.618 -7.010 1.00 0.63 H new ATOM 728 N SER A 67 -0.703 -9.078 -6.995 1.00 0.41 N ATOM 729 CA SER A 67 -0.956 -7.883 -7.787 1.00 0.40 C ATOM 730 C SER A 67 -1.176 -6.703 -6.861 1.00 0.32 C ATOM 731 O SER A 67 -0.579 -5.641 -7.024 1.00 0.36 O ATOM 732 CB SER A 67 -2.183 -8.088 -8.668 1.00 0.39 C ATOM 733 OG SER A 67 -2.390 -6.980 -9.529 1.00 0.44 O ATOM 0 H SER A 67 -1.297 -9.874 -7.228 1.00 0.41 H new ATOM 0 HA SER A 67 -0.095 -7.687 -8.427 1.00 0.40 H new ATOM 0 HB2 SER A 67 -2.060 -8.994 -9.261 1.00 0.39 H new ATOM 0 HB3 SER A 67 -3.063 -8.234 -8.042 1.00 0.39 H new ATOM 0 HG SER A 67 -2.843 -6.264 -9.037 1.00 0.44 H new ATOM 739 N ARG A 68 -2.019 -6.924 -5.860 1.00 0.28 N ATOM 740 CA ARG A 68 -2.304 -5.899 -4.864 1.00 0.24 C ATOM 741 C ARG A 68 -0.997 -5.430 -4.246 1.00 0.22 C ATOM 742 O ARG A 68 -0.598 -4.276 -4.409 1.00 0.29 O ATOM 743 CB ARG A 68 -3.241 -6.443 -3.782 1.00 0.25 C ATOM 744 CG ARG A 68 -3.555 -5.433 -2.690 1.00 0.40 C ATOM 745 CD ARG A 68 -2.537 -5.492 -1.557 1.00 0.67 C ATOM 746 NE ARG A 68 -2.504 -6.804 -0.913 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.427 -7.314 -0.319 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.307 -6.607 -0.239 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.475 -8.528 0.216 1.00 3.77 N ATOM 0 H ARG A 68 -2.517 -7.803 -5.716 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.802 -5.058 -5.346 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.173 -6.765 -4.247 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.788 -7.326 -3.331 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.568 -4.430 -3.115 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.552 -5.624 -2.293 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.547 -5.256 -1.947 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.777 -4.731 -0.815 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.358 -7.362 -0.919 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.268 -5.667 -0.634 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.515 -7.003 0.217 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.337 -9.071 0.172 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.649 -8.918 0.671 1.00 3.77 H new ATOM 763 N GLU A 69 -0.322 -6.344 -3.555 1.00 0.22 N ATOM 764 CA GLU A 69 0.956 -6.043 -2.934 1.00 0.21 C ATOM 765 C GLU A 69 1.854 -5.334 -3.939 1.00 0.19 C ATOM 766 O GLU A 69 2.452 -4.302 -3.638 1.00 0.22 O ATOM 767 CB GLU A 69 1.611 -7.336 -2.442 1.00 0.27 C ATOM 768 CG GLU A 69 2.927 -7.124 -1.727 1.00 0.28 C ATOM 769 CD GLU A 69 3.410 -8.375 -1.018 1.00 0.36 C ATOM 770 OE1 GLU A 69 3.717 -9.369 -1.710 1.00 0.79 O ATOM 771 OE2 GLU A 69 3.478 -8.362 0.230 1.00 0.43 O ATOM 0 H GLU A 69 -0.644 -7.302 -3.413 1.00 0.22 H new ATOM 0 HA GLU A 69 0.802 -5.387 -2.077 1.00 0.21 H new ATOM 0 HB2 GLU A 69 0.922 -7.848 -1.770 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.774 -7.996 -3.294 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.681 -6.804 -2.447 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.817 -6.318 -1.001 1.00 0.28 H new ATOM 778 N GLU A 70 1.913 -5.890 -5.145 1.00 0.27 N ATOM 779 CA GLU A 70 2.708 -5.316 -6.218 1.00 0.29 C ATOM 780 C GLU A 70 2.325 -3.860 -6.451 1.00 0.27 C ATOM 781 O GLU A 70 3.151 -2.962 -6.308 1.00 0.28 O ATOM 782 CB GLU A 70 2.514 -6.121 -7.508 1.00 0.35 C ATOM 783 CG GLU A 70 3.711 -6.061 -8.442 1.00 0.42 C ATOM 784 CD GLU A 70 4.946 -6.706 -7.846 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.594 -6.069 -6.990 1.00 1.11 O ATOM 786 OE2 GLU A 70 5.266 -7.848 -8.238 1.00 1.27 O ATOM 0 H GLU A 70 1.415 -6.743 -5.402 1.00 0.27 H new ATOM 0 HA GLU A 70 3.758 -5.356 -5.927 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.314 -7.161 -7.252 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.634 -5.747 -8.032 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.462 -6.559 -9.379 1.00 0.42 H new ATOM 0 HG3 GLU A 70 3.929 -5.020 -8.682 1.00 0.42 H new ATOM 793 N THR A 71 1.064 -3.624 -6.809 1.00 0.27 N ATOM 794 CA THR A 71 0.601 -2.261 -7.052 1.00 0.27 C ATOM 795 C THR A 71 0.979 -1.356 -5.889 1.00 0.23 C ATOM 796 O THR A 71 1.556 -0.288 -6.089 1.00 0.28 O ATOM 797 CB THR A 71 -0.910 -2.209 -7.263 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.277 -2.886 -8.452 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.435 -0.790 -7.353 1.00 0.31 C ATOM 0 H THR A 71 0.355 -4.347 -6.935 1.00 0.27 H new ATOM 0 HA THR A 71 1.088 -1.911 -7.962 1.00 0.27 H new ATOM 0 HB THR A 71 -1.350 -2.695 -6.392 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.167 -3.282 -8.342 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.514 -0.810 -7.503 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.207 -0.258 -6.429 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.962 -0.279 -8.192 1.00 0.31 H new ATOM 807 N ALA A 72 0.664 -1.789 -4.673 1.00 0.16 N ATOM 808 CA ALA A 72 0.998 -1.002 -3.500 1.00 0.15 C ATOM 809 C ALA A 72 2.478 -0.634 -3.547 1.00 0.17 C ATOM 810 O ALA A 72 2.854 0.515 -3.317 1.00 0.23 O ATOM 811 CB ALA A 72 0.642 -1.754 -2.228 1.00 0.16 C ATOM 0 H ALA A 72 0.185 -2.668 -4.479 1.00 0.16 H new ATOM 0 HA ALA A 72 0.413 -0.082 -3.498 1.00 0.15 H new ATOM 0 HB1 ALA A 72 0.901 -1.146 -1.361 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.427 -1.965 -2.217 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.197 -2.691 -2.192 1.00 0.16 H new ATOM 817 N HIS A 73 3.312 -1.617 -3.895 1.00 0.17 N ATOM 818 CA HIS A 73 4.748 -1.385 -4.028 1.00 0.23 C ATOM 819 C HIS A 73 4.967 -0.221 -4.991 1.00 0.25 C ATOM 820 O HIS A 73 5.703 0.721 -4.701 1.00 0.32 O ATOM 821 CB HIS A 73 5.465 -2.634 -4.561 1.00 0.27 C ATOM 822 CG HIS A 73 5.838 -3.640 -3.514 1.00 0.28 C ATOM 823 ND1 HIS A 73 6.968 -3.530 -2.733 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.238 -4.798 -3.139 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.052 -4.573 -1.928 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.015 -5.358 -2.152 1.00 0.31 N ATOM 0 H HIS A 73 3.018 -2.574 -4.088 1.00 0.17 H new ATOM 0 HA HIS A 73 5.161 -1.153 -3.046 1.00 0.23 H new ATOM 0 HB2 HIS A 73 4.823 -3.118 -5.297 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.369 -2.321 -5.083 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.637 -2.761 -2.771 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.321 -5.204 -3.541 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.837 -4.753 -1.208 1.00 0.35 H new ATOM 834 N LYS A 74 4.299 -0.305 -6.142 1.00 0.23 N ATOM 835 CA LYS A 74 4.381 0.723 -7.173 1.00 0.28 C ATOM 836 C LYS A 74 3.934 2.074 -6.641 1.00 0.31 C ATOM 837 O LYS A 74 4.552 3.102 -6.918 1.00 0.54 O ATOM 838 CB LYS A 74 3.507 0.335 -8.367 1.00 0.37 C ATOM 839 CG LYS A 74 4.109 -0.754 -9.241 1.00 0.58 C ATOM 840 CD LYS A 74 3.273 -2.023 -9.220 1.00 0.64 C ATOM 841 CE LYS A 74 2.191 -2.004 -10.290 1.00 1.29 C ATOM 842 NZ LYS A 74 1.337 -0.785 -10.212 1.00 1.78 N ATOM 0 H LYS A 74 3.689 -1.086 -6.383 1.00 0.23 H new ATOM 0 HA LYS A 74 5.422 0.801 -7.486 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.537 -0.001 -8.001 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.328 1.220 -8.977 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.194 -0.392 -10.266 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.119 -0.979 -8.898 1.00 0.58 H new ATOM 0 HD2 LYS A 74 3.920 -2.887 -9.372 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.812 -2.139 -8.239 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.656 -2.056 -11.274 1.00 1.29 H new ATOM 0 HE3 LYS A 74 1.565 -2.890 -10.186 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 0.527 -0.887 -10.856 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 0.993 -0.664 -9.238 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 1.895 0.048 -10.488 1.00 1.78 H new ATOM 856 N VAL A 75 2.850 2.065 -5.880 1.00 0.21 N ATOM 857 CA VAL A 75 2.308 3.286 -5.312 1.00 0.21 C ATOM 858 C VAL A 75 3.263 3.888 -4.293 1.00 0.21 C ATOM 859 O VAL A 75 3.698 5.030 -4.431 1.00 0.29 O ATOM 860 CB VAL A 75 0.944 3.032 -4.660 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.352 4.327 -4.122 1.00 0.24 C ATOM 862 CG2 VAL A 75 0.016 2.389 -5.674 1.00 0.21 C ATOM 0 H VAL A 75 2.328 1.222 -5.642 1.00 0.21 H new ATOM 0 HA VAL A 75 2.178 3.995 -6.129 1.00 0.21 H new ATOM 0 HB VAL A 75 1.070 2.355 -3.815 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.616 4.122 -3.664 1.00 0.24 H new ATOM 0 HG12 VAL A 75 1.024 4.752 -3.376 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.223 5.036 -4.940 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.955 2.207 -5.214 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.106 3.054 -6.529 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.442 1.443 -6.009 1.00 0.21 H new ATOM 872 N ALA A 76 3.589 3.111 -3.264 1.00 0.14 N ATOM 873 CA ALA A 76 4.496 3.570 -2.218 1.00 0.16 C ATOM 874 C ALA A 76 5.736 4.220 -2.815 1.00 0.19 C ATOM 875 O ALA A 76 6.155 5.294 -2.384 1.00 0.24 O ATOM 876 CB ALA A 76 4.873 2.423 -1.302 1.00 0.16 C ATOM 0 H ALA A 76 3.239 2.162 -3.133 1.00 0.14 H new ATOM 0 HA ALA A 76 3.979 4.325 -1.626 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.550 2.783 -0.528 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.974 2.017 -0.838 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.366 1.642 -1.881 1.00 0.16 H new ATOM 882 N TRP A 77 6.302 3.574 -3.825 1.00 0.18 N ATOM 883 CA TRP A 77 7.475 4.112 -4.495 1.00 0.23 C ATOM 884 C TRP A 77 7.139 5.477 -5.074 1.00 0.26 C ATOM 885 O TRP A 77 7.899 6.426 -4.924 1.00 0.30 O ATOM 886 CB TRP A 77 7.955 3.171 -5.593 1.00 0.26 C ATOM 887 CG TRP A 77 9.005 2.213 -5.127 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.858 0.876 -4.968 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.353 2.519 -4.755 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.033 0.315 -4.531 1.00 0.32 N ATOM 891 CE2 TRP A 77 10.969 1.306 -4.392 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.099 3.698 -4.697 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.297 1.240 -3.978 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.417 3.631 -4.284 1.00 0.54 C ATOM 895 CH2 TRP A 77 13.005 2.409 -3.930 1.00 0.50 C ATOM 0 H TRP A 77 5.970 2.683 -4.195 1.00 0.18 H new ATOM 0 HA TRP A 77 8.282 4.214 -3.769 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.105 2.609 -5.979 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.350 3.760 -6.421 1.00 0.26 H new ATOM 0 HD1 TRP A 77 7.946 0.329 -5.158 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.184 -0.676 -4.341 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.655 4.644 -4.969 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.752 0.299 -3.705 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 13.004 4.536 -4.233 1.00 0.54 H new ATOM 0 HH2 TRP A 77 14.037 2.390 -3.613 1.00 0.50 H new ATOM 906 N ALA A 78 5.975 5.572 -5.716 1.00 0.24 N ATOM 907 CA ALA A 78 5.529 6.832 -6.295 1.00 0.27 C ATOM 908 C ALA A 78 5.645 7.954 -5.266 1.00 0.29 C ATOM 909 O ALA A 78 6.181 9.023 -5.557 1.00 0.39 O ATOM 910 CB ALA A 78 4.099 6.709 -6.806 1.00 0.27 C ATOM 0 H ALA A 78 5.329 4.794 -5.846 1.00 0.24 H new ATOM 0 HA ALA A 78 6.170 7.075 -7.143 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.783 7.660 -7.235 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.051 5.933 -7.569 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.439 6.446 -5.980 1.00 0.27 H new ATOM 916 N ALA A 79 5.172 7.684 -4.051 1.00 0.24 N ATOM 917 CA ALA A 79 5.255 8.645 -2.967 1.00 0.24 C ATOM 918 C ALA A 79 6.716 8.912 -2.653 1.00 0.25 C ATOM 919 O ALA A 79 7.137 10.057 -2.487 1.00 0.32 O ATOM 920 CB ALA A 79 4.521 8.116 -1.745 1.00 0.23 C ATOM 0 H ALA A 79 4.726 6.802 -3.798 1.00 0.24 H new ATOM 0 HA ALA A 79 4.781 9.581 -3.263 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.589 8.844 -0.937 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.473 7.947 -1.995 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.974 7.177 -1.427 1.00 0.23 H new ATOM 926 N VAL A 80 7.488 7.833 -2.595 1.00 0.21 N ATOM 927 CA VAL A 80 8.903 7.920 -2.329 1.00 0.22 C ATOM 928 C VAL A 80 9.596 8.746 -3.411 1.00 0.26 C ATOM 929 O VAL A 80 10.299 9.701 -3.110 1.00 0.31 O ATOM 930 CB VAL A 80 9.517 6.511 -2.221 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.027 6.587 -2.102 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.923 5.791 -1.021 1.00 0.20 C ATOM 0 H VAL A 80 7.145 6.882 -2.731 1.00 0.21 H new ATOM 0 HA VAL A 80 9.053 8.424 -1.374 1.00 0.22 H new ATOM 0 HB VAL A 80 9.282 5.953 -3.128 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.437 5.580 -2.027 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.437 7.081 -2.983 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.294 7.155 -1.210 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.357 4.794 -0.944 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.143 6.354 -0.114 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.843 5.708 -1.144 1.00 0.20 H new ATOM 942 N LYS A 81 9.387 8.386 -4.676 1.00 0.25 N ATOM 943 CA LYS A 81 9.992 9.118 -5.785 1.00 0.31 C ATOM 944 C LYS A 81 9.510 10.571 -5.821 1.00 0.40 C ATOM 945 O LYS A 81 10.100 11.414 -6.495 1.00 0.66 O ATOM 946 CB LYS A 81 9.653 8.434 -7.111 1.00 0.36 C ATOM 947 CG LYS A 81 10.026 6.960 -7.149 1.00 0.45 C ATOM 948 CD LYS A 81 9.971 6.401 -8.563 1.00 0.73 C ATOM 949 CE LYS A 81 10.154 4.892 -8.569 1.00 0.68 C ATOM 950 NZ LYS A 81 10.149 4.334 -9.952 1.00 1.55 N ATOM 0 H LYS A 81 8.806 7.596 -4.957 1.00 0.25 H new ATOM 0 HA LYS A 81 11.072 9.117 -5.637 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.584 8.535 -7.299 1.00 0.36 H new ATOM 0 HB3 LYS A 81 10.169 8.952 -7.920 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.030 6.828 -6.745 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.348 6.396 -6.508 1.00 0.45 H new ATOM 0 HD2 LYS A 81 9.014 6.655 -9.020 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.748 6.866 -9.170 1.00 0.73 H new ATOM 0 HE2 LYS A 81 11.094 4.639 -8.079 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.357 4.428 -7.988 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.276 3.303 -9.911 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 9.242 4.553 -10.411 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 10.925 4.757 -10.500 1.00 1.55 H new ATOM 964 N HIS A 82 8.439 10.855 -5.087 1.00 0.32 N ATOM 965 CA HIS A 82 7.878 12.201 -5.024 1.00 0.37 C ATOM 966 C HIS A 82 8.588 13.032 -3.960 1.00 0.61 C ATOM 967 O HIS A 82 9.006 14.162 -4.209 1.00 1.20 O ATOM 968 CB HIS A 82 6.381 12.136 -4.711 1.00 0.54 C ATOM 969 CG HIS A 82 5.571 13.176 -5.419 1.00 0.67 C ATOM 970 ND1 HIS A 82 5.304 13.133 -6.771 1.00 1.21 N ATOM 971 CD2 HIS A 82 4.959 14.291 -4.952 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.566 14.175 -7.107 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.343 14.895 -6.022 1.00 1.00 N ATOM 0 H HIS A 82 7.939 10.167 -4.524 1.00 0.32 H new ATOM 0 HA HIS A 82 8.023 12.675 -5.995 1.00 0.37 H new ATOM 0 HB2 HIS A 82 6.005 11.149 -4.982 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.239 12.247 -3.636 1.00 0.54 H new ATOM 0 HD2 HIS A 82 4.956 14.640 -3.930 1.00 1.16 H new ATOM 0 HE1 HIS A 82 4.206 14.400 -8.100 1.00 1.10 H new ATOM 0 HE2 HIS A 82 3.802 15.759 -5.984 1.00 1.00 H new ATOM 981 N GLU A 83 8.714 12.455 -2.771 1.00 0.36 N ATOM 982 CA GLU A 83 9.363 13.121 -1.646 1.00 0.48 C ATOM 983 C GLU A 83 10.837 12.740 -1.556 1.00 0.45 C ATOM 984 O GLU A 83 11.590 13.333 -0.789 1.00 0.86 O ATOM 985 CB GLU A 83 8.649 12.758 -0.345 1.00 0.65 C ATOM 986 CG GLU A 83 7.157 12.520 -0.523 1.00 0.70 C ATOM 987 CD GLU A 83 6.328 13.084 0.615 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.656 14.187 1.100 1.00 1.34 O ATOM 989 OE2 GLU A 83 5.350 12.422 1.019 1.00 1.20 O ATOM 0 H GLU A 83 8.372 11.518 -2.559 1.00 0.36 H new ATOM 0 HA GLU A 83 9.301 14.197 -1.805 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.105 11.861 0.074 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.798 13.559 0.379 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.832 12.971 -1.461 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.972 11.449 -0.604 1.00 0.70 H new ATOM 996 N TYR A 84 11.230 11.729 -2.321 1.00 0.32 N ATOM 997 CA TYR A 84 12.604 11.240 -2.315 1.00 0.35 C ATOM 998 C TYR A 84 13.129 11.021 -3.734 1.00 0.39 C ATOM 999 O TYR A 84 12.386 10.630 -4.632 1.00 0.45 O ATOM 1000 CB TYR A 84 12.694 9.941 -1.508 1.00 0.30 C ATOM 1001 CG TYR A 84 12.624 10.160 -0.015 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.400 10.284 0.631 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.777 10.257 0.746 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.335 10.497 1.995 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.719 10.471 2.109 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.496 10.590 2.727 1.00 0.29 C ATOM 1007 OH TYR A 84 12.437 10.802 4.083 1.00 0.36 O ATOM 0 H TYR A 84 10.611 11.228 -2.959 1.00 0.32 H new ATOM 0 HA TYR A 84 13.229 11.999 -1.845 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.884 9.277 -1.809 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.628 9.434 -1.751 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.487 10.213 0.059 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.739 10.164 0.265 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.377 10.590 2.484 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.629 10.545 2.686 1.00 0.36 H new ATOM 0 HH TYR A 84 13.346 10.841 4.448 1.00 0.36 H new ATOM 1017 N ALA A 85 14.422 11.277 -3.914 1.00 0.44 N ATOM 1018 CA ALA A 85 15.069 11.112 -5.211 1.00 0.51 C ATOM 1019 C ALA A 85 16.254 10.158 -5.130 1.00 0.64 C ATOM 1020 O ALA A 85 16.955 10.112 -4.119 1.00 0.68 O ATOM 1021 CB ALA A 85 15.534 12.459 -5.746 1.00 0.52 C ATOM 0 H ALA A 85 15.044 11.601 -3.174 1.00 0.44 H new ATOM 0 HA ALA A 85 14.333 10.684 -5.891 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.015 12.320 -6.714 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.676 13.122 -5.859 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.245 12.902 -5.048 1.00 0.52 H new ATOM 1027 N LYS A 86 16.501 9.432 -6.214 1.00 0.80 N ATOM 1028 CA LYS A 86 17.633 8.516 -6.270 1.00 1.00 C ATOM 1029 C LYS A 86 18.834 9.249 -6.851 1.00 1.41 C ATOM 1030 O LYS A 86 18.746 9.829 -7.932 1.00 1.94 O ATOM 1031 CB LYS A 86 17.305 7.285 -7.124 1.00 1.31 C ATOM 1032 CG LYS A 86 18.192 6.084 -6.833 1.00 1.31 C ATOM 1033 CD LYS A 86 17.758 4.869 -7.634 1.00 1.52 C ATOM 1034 CE LYS A 86 18.429 4.827 -8.998 1.00 2.11 C ATOM 1035 NZ LYS A 86 17.479 4.428 -10.073 1.00 3.09 N ATOM 0 H LYS A 86 15.935 9.460 -7.062 1.00 0.80 H new ATOM 0 HA LYS A 86 17.859 8.171 -5.261 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.265 7.006 -6.958 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.400 7.549 -8.177 1.00 1.31 H new ATOM 0 HG2 LYS A 86 19.227 6.328 -7.071 1.00 1.31 H new ATOM 0 HG3 LYS A 86 18.156 5.852 -5.769 1.00 1.31 H new ATOM 0 HD2 LYS A 86 18.001 3.962 -7.080 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.676 4.884 -7.761 1.00 1.52 H new ATOM 0 HE2 LYS A 86 18.846 5.808 -9.228 1.00 2.11 H new ATOM 0 HE3 LYS A 86 19.262 4.125 -8.971 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 17.976 4.412 -10.987 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 17.100 3.481 -9.868 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 16.697 5.112 -10.116 1.00 3.09 H new ATOM 1049 N GLY A 87 19.952 9.237 -6.133 1.00 1.29 N ATOM 1050 CA GLY A 87 21.134 9.925 -6.617 1.00 1.77 C ATOM 1051 C GLY A 87 21.855 9.126 -7.673 1.00 2.25 C ATOM 1052 O GLY A 87 21.299 8.169 -8.214 1.00 2.39 O ATOM 0 H GLY A 87 20.061 8.768 -5.234 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.848 10.894 -7.026 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.809 10.118 -5.783 1.00 1.77 H new ATOM 1056 N ASP A 88 23.089 9.508 -7.987 1.00 2.65 N ATOM 1057 CA ASP A 88 23.867 8.805 -9.002 1.00 3.15 C ATOM 1058 C ASP A 88 24.211 7.376 -8.578 1.00 2.99 C ATOM 1059 O ASP A 88 25.185 6.804 -9.071 1.00 3.40 O ATOM 1060 CB ASP A 88 25.150 9.580 -9.309 1.00 3.64 C ATOM 1061 CG ASP A 88 25.934 9.924 -8.056 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.460 10.772 -7.273 1.00 4.30 O ATOM 1063 OD2 ASP A 88 27.023 9.345 -7.862 1.00 4.11 O ATOM 0 H ASP A 88 23.570 10.297 -7.555 1.00 2.65 H new ATOM 0 HA ASP A 88 23.251 8.742 -9.899 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.778 8.988 -9.976 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.898 10.498 -9.840 1.00 3.64 H new ATOM 1068 N ASP A 89 23.409 6.787 -7.693 1.00 2.50 N ATOM 1069 CA ASP A 89 23.627 5.424 -7.249 1.00 2.33 C ATOM 1070 C ASP A 89 22.274 4.752 -7.057 1.00 1.98 C ATOM 1071 O ASP A 89 21.265 5.231 -7.575 1.00 1.80 O ATOM 1072 CB ASP A 89 24.425 5.404 -5.942 1.00 2.17 C ATOM 1073 CG ASP A 89 25.649 6.300 -5.996 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.404 6.214 -6.986 1.00 3.51 O ATOM 1075 OD2 ASP A 89 25.849 7.086 -5.046 1.00 3.11 O ATOM 0 H ASP A 89 22.599 7.241 -7.271 1.00 2.50 H new ATOM 0 HA ASP A 89 24.204 4.883 -7.999 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.781 5.722 -5.122 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.736 4.382 -5.725 1.00 2.17 H new ATOM 1080 N ASP A 90 22.242 3.659 -6.316 1.00 2.01 N ATOM 1081 CA ASP A 90 20.986 2.961 -6.072 1.00 1.83 C ATOM 1082 C ASP A 90 20.449 3.297 -4.691 1.00 1.46 C ATOM 1083 O ASP A 90 19.903 2.445 -3.997 1.00 1.56 O ATOM 1084 CB ASP A 90 21.170 1.450 -6.224 1.00 2.05 C ATOM 1085 CG ASP A 90 20.857 0.969 -7.627 1.00 2.47 C ATOM 1086 OD1 ASP A 90 20.156 1.697 -8.362 1.00 2.68 O ATOM 1087 OD2 ASP A 90 21.314 -0.135 -7.993 1.00 2.98 O ATOM 0 H ASP A 90 23.060 3.237 -5.876 1.00 2.01 H new ATOM 0 HA ASP A 90 20.260 3.293 -6.814 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.197 1.184 -5.972 1.00 2.05 H new ATOM 0 HB3 ASP A 90 20.524 0.935 -5.513 1.00 2.05 H new ATOM 1092 N LYS A 91 20.598 4.560 -4.316 1.00 1.26 N ATOM 1093 CA LYS A 91 20.124 5.049 -3.034 1.00 0.94 C ATOM 1094 C LYS A 91 19.258 6.281 -3.235 1.00 0.97 C ATOM 1095 O LYS A 91 19.322 6.925 -4.281 1.00 1.41 O ATOM 1096 CB LYS A 91 21.302 5.380 -2.133 1.00 1.05 C ATOM 1097 CG LYS A 91 21.705 4.229 -1.235 1.00 0.97 C ATOM 1098 CD LYS A 91 23.013 4.510 -0.515 1.00 1.26 C ATOM 1099 CE LYS A 91 24.213 4.134 -1.373 1.00 1.48 C ATOM 1100 NZ LYS A 91 25.236 3.378 -0.597 1.00 2.02 N ATOM 0 H LYS A 91 21.050 5.271 -4.892 1.00 1.26 H new ATOM 0 HA LYS A 91 19.526 4.271 -2.559 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.154 5.667 -2.749 1.00 1.05 H new ATOM 0 HB3 LYS A 91 21.049 6.243 -1.517 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.919 4.046 -0.503 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.805 3.321 -1.830 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.067 5.567 -0.255 1.00 1.26 H new ATOM 0 HD3 LYS A 91 23.043 3.950 0.420 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.880 3.532 -2.218 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.663 5.038 -1.783 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 26.037 3.141 -1.217 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.572 3.962 0.195 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 24.814 2.503 -0.227 1.00 2.02 H new ATOM 1114 N TRP A 92 18.430 6.597 -2.250 1.00 0.52 N ATOM 1115 CA TRP A 92 17.536 7.744 -2.365 1.00 0.45 C ATOM 1116 C TRP A 92 17.721 8.761 -1.239 1.00 0.43 C ATOM 1117 O TRP A 92 18.242 8.448 -0.169 1.00 0.52 O ATOM 1118 CB TRP A 92 16.084 7.269 -2.398 1.00 0.42 C ATOM 1119 CG TRP A 92 15.808 6.307 -3.512 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.345 5.064 -3.667 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.936 6.512 -4.628 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.859 4.479 -4.810 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.991 5.348 -5.419 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.112 7.565 -5.038 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.254 5.208 -6.591 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.380 7.422 -6.202 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.455 6.252 -6.968 1.00 0.75 C ATOM 0 H TRP A 92 18.357 6.084 -1.372 1.00 0.52 H new ATOM 0 HA TRP A 92 17.790 8.250 -3.296 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.841 6.795 -1.447 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.427 8.133 -2.500 1.00 0.42 H new ATOM 0 HD1 TRP A 92 17.050 4.606 -2.989 1.00 0.60 H new ATOM 0 HE1 TRP A 92 16.104 3.549 -5.151 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.049 8.473 -4.456 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.311 4.306 -7.182 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.738 8.228 -6.527 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.871 6.173 -7.873 1.00 0.75 H new ATOM 1138 N HIS A 93 17.261 9.983 -1.506 1.00 0.40 N ATOM 1139 CA HIS A 93 17.327 11.087 -0.548 1.00 0.48 C ATOM 1140 C HIS A 93 16.076 11.949 -0.690 1.00 0.48 C ATOM 1141 O HIS A 93 15.600 12.169 -1.802 1.00 0.46 O ATOM 1142 CB HIS A 93 18.583 11.929 -0.786 1.00 0.62 C ATOM 1143 CG HIS A 93 18.757 12.352 -2.212 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.607 13.654 -2.638 1.00 1.11 N ATOM 1145 CD2 HIS A 93 19.078 11.632 -3.316 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.823 13.720 -3.939 1.00 1.15 C ATOM 1147 NE2 HIS A 93 19.112 12.507 -4.374 1.00 0.95 N ATOM 0 H HIS A 93 16.831 10.236 -2.395 1.00 0.40 H new ATOM 0 HA HIS A 93 17.377 10.683 0.463 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.541 12.816 -0.155 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.458 11.358 -0.475 1.00 0.62 H new ATOM 0 HD2 HIS A 93 19.271 10.570 -3.356 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.772 14.613 -4.544 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.326 12.260 -5.340 1.00 0.95 H new ATOM 1155 N LYS A 94 15.518 12.409 0.428 1.00 0.49 N ATOM 1156 CA LYS A 94 14.296 13.209 0.372 1.00 0.48 C ATOM 1157 C LYS A 94 14.448 14.443 -0.496 1.00 0.49 C ATOM 1158 O LYS A 94 15.305 15.296 -0.263 1.00 0.51 O ATOM 1159 CB LYS A 94 13.808 13.626 1.755 1.00 0.58 C ATOM 1160 CG LYS A 94 12.320 13.950 1.760 1.00 0.57 C ATOM 1161 CD LYS A 94 11.875 14.558 3.078 1.00 0.75 C ATOM 1162 CE LYS A 94 10.360 14.688 3.144 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.887 14.976 4.528 1.00 0.93 N ATOM 0 H LYS A 94 15.883 12.246 1.366 1.00 0.49 H new ATOM 0 HA LYS A 94 13.550 12.555 -0.080 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.007 12.825 2.467 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.370 14.498 2.091 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.097 14.642 0.948 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.750 13.041 1.570 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.225 13.938 3.903 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.332 15.540 3.201 1.00 0.75 H new ATOM 0 HE2 LYS A 94 10.035 15.485 2.476 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.901 13.766 2.788 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.872 14.759 4.600 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.415 14.389 5.205 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 10.043 15.981 4.746 1.00 0.93 H new ATOM 1177 N LYS A 95 13.573 14.528 -1.483 1.00 0.52 N ATOM 1178 CA LYS A 95 13.538 15.640 -2.401 1.00 0.58 C ATOM 1179 C LYS A 95 12.797 16.817 -1.770 1.00 0.68 C ATOM 1180 O LYS A 95 13.412 17.743 -1.240 1.00 0.93 O ATOM 1181 CB LYS A 95 12.852 15.216 -3.689 1.00 0.56 C ATOM 1182 CG LYS A 95 13.800 14.612 -4.703 1.00 0.56 C ATOM 1183 CD LYS A 95 14.403 15.674 -5.604 1.00 0.65 C ATOM 1184 CE LYS A 95 13.678 15.747 -6.937 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.476 16.468 -7.967 1.00 1.87 N ATOM 0 H LYS A 95 12.863 13.819 -1.667 1.00 0.52 H new ATOM 0 HA LYS A 95 14.558 15.952 -2.627 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.072 14.492 -3.455 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.360 16.082 -4.133 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.597 14.078 -4.185 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.267 13.879 -5.309 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.355 16.644 -5.108 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.457 15.454 -5.773 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.461 14.738 -7.287 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.721 16.250 -6.802 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.945 16.495 -8.861 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.662 17.439 -7.645 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.379 15.974 -8.115 1.00 1.87 H new ATOM 1199 N SER A 96 11.471 16.770 -1.842 1.00 0.74 N ATOM 1200 CA SER A 96 10.631 17.826 -1.287 1.00 0.87 C ATOM 1201 C SER A 96 10.843 17.958 0.218 1.00 0.86 C ATOM 1202 O SER A 96 10.720 16.937 0.925 1.00 1.19 O ATOM 1203 CB SER A 96 9.155 17.545 -1.585 1.00 1.27 C ATOM 1204 OG SER A 96 8.747 18.184 -2.782 1.00 1.84 O ATOM 1205 OXT SER A 96 11.131 19.083 0.677 1.00 1.65 O ATOM 0 H SER A 96 10.953 16.009 -2.281 1.00 0.74 H new ATOM 0 HA SER A 96 10.916 18.766 -1.759 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.996 16.470 -1.670 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.540 17.893 -0.755 1.00 1.27 H new ATOM 0 HG SER A 96 7.802 17.988 -2.952 1.00 1.84 H new TER 1211 SER A 96