USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=17 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 -15:sc= 1.1 USER MOD Set 1.2: A 67 SER OG : rot -82:sc= 1.19 USER MOD Set 1.3: A 71 THR OG1 : rot 75:sc= -0.0762 USER MOD Set 2.1: A 40 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.47) USER MOD Set 2.2: A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 23 TYR OH : rot 168:sc= -0.991 USER MOD Set 3.2: A 45 TYR OH : rot -9:sc= 1.41! USER MOD Set 3.3: A 73 HIS : no HE2:sc= -2.71! C(o=-2.3!,f=-8.7!) USER MOD Single : A 24 LYS NZ :NH3+ 141:sc= -0.109 (180deg=-0.836) USER MOD Single : A 25 THR OG1 : rot -61:sc= -0.401 USER MOD Single : A 26 LYS NZ :NH3+ -134:sc= -1.01 (180deg=-2.37!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.155 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= 1.22 (180deg=-0.144) USER MOD Single : A 35 HIS : no HD1:sc= -0.0854 X(o=-0.085,f=-0.0034) USER MOD Single : A 39 SER OG : rot 112:sc= 0.109 USER MOD Single : A 42 GLN : amide:sc= -1.41 K(o=-1.4,f=-6.7!) USER MOD Single : A 46 LYS NZ :NH3+ 137:sc= 0.00932 (180deg=-0.431) USER MOD Single : A 50 ASN : amide:sc= -0.295 X(o=-0.29,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0552 X(o=-0.055,f=-0.41) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.61! 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= -1.85 K(o=-1.9,f=-0.33) 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 1.564 -5.949 4.278 1.00 0.68 N ATOM 2 CA PRO A 22 2.920 -6.495 4.330 1.00 0.81 C ATOM 3 C PRO A 22 3.825 -5.671 5.237 1.00 0.62 C ATOM 4 O PRO A 22 4.883 -6.132 5.666 1.00 0.76 O ATOM 5 CB PRO A 22 3.410 -6.409 2.876 1.00 0.95 C ATOM 6 CG PRO A 22 2.209 -6.055 2.070 1.00 0.89 C ATOM 7 CD PRO A 22 1.301 -5.305 2.994 1.00 0.64 C ATOM 0 HA PRO A 22 2.935 -7.508 4.733 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.190 -5.655 2.769 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.836 -7.357 2.549 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.482 -5.444 1.210 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.721 -6.949 1.683 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.534 -4.240 3.018 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.255 -5.396 2.700 1.00 0.64 H new ATOM 15 N TYR A 23 3.398 -4.444 5.518 1.00 0.49 N ATOM 16 CA TYR A 23 4.158 -3.539 6.366 1.00 0.51 C ATOM 17 C TYR A 23 3.388 -3.224 7.643 1.00 0.77 C ATOM 18 O TYR A 23 2.169 -3.046 7.609 1.00 1.47 O ATOM 19 CB TYR A 23 4.454 -2.256 5.602 1.00 0.50 C ATOM 20 CG TYR A 23 5.101 -2.506 4.263 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.031 -3.523 4.112 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.789 -1.729 3.153 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.631 -3.764 2.897 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.387 -1.965 1.932 1.00 0.49 C ATOM 25 CZ TYR A 23 6.308 -2.984 1.807 1.00 0.32 C ATOM 26 OH TYR A 23 6.907 -3.221 0.590 1.00 0.58 O ATOM 0 H TYR A 23 2.523 -4.054 5.167 1.00 0.49 H new ATOM 0 HA TYR A 23 5.096 -4.020 6.644 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.525 -1.705 5.454 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.107 -1.624 6.203 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.289 -4.137 4.962 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.069 -0.930 3.248 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.352 -4.562 2.798 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.135 -1.354 1.078 1.00 0.49 H new ATOM 0 HH TYR A 23 6.437 -2.720 -0.109 1.00 0.58 H new ATOM 36 N LYS A 24 4.091 -3.178 8.771 1.00 0.58 N ATOM 37 CA LYS A 24 3.443 -2.909 10.047 1.00 0.74 C ATOM 38 C LYS A 24 3.896 -1.587 10.667 1.00 0.46 C ATOM 39 O LYS A 24 3.069 -0.815 11.154 1.00 0.48 O ATOM 40 CB LYS A 24 3.697 -4.065 11.015 1.00 1.13 C ATOM 41 CG LYS A 24 2.794 -5.268 10.776 1.00 1.69 C ATOM 42 CD LYS A 24 1.319 -4.887 10.789 1.00 2.10 C ATOM 43 CE LYS A 24 0.871 -4.441 12.174 1.00 2.94 C ATOM 44 NZ LYS A 24 0.996 -2.969 12.360 1.00 3.49 N ATOM 0 H LYS A 24 5.099 -3.322 8.826 1.00 0.58 H new ATOM 0 HA LYS A 24 2.374 -2.819 9.856 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.737 -4.379 10.928 1.00 1.13 H new ATOM 0 HB3 LYS A 24 3.555 -3.711 12.036 1.00 1.13 H new ATOM 0 HG2 LYS A 24 3.042 -5.723 9.817 1.00 1.69 H new ATOM 0 HG3 LYS A 24 2.981 -6.020 11.543 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.143 -4.085 10.072 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.719 -5.739 10.468 1.00 2.10 H new ATOM 0 HE2 LYS A 24 -0.166 -4.738 12.332 1.00 2.94 H new ATOM 0 HE3 LYS A 24 1.468 -4.953 12.929 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 0.182 -2.617 12.903 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 1.874 -2.758 12.876 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 1.020 -2.502 11.431 1.00 3.49 H new ATOM 58 N THR A 25 5.200 -1.312 10.654 1.00 0.51 N ATOM 59 CA THR A 25 5.714 -0.069 11.222 1.00 0.54 C ATOM 60 C THR A 25 6.559 0.697 10.203 1.00 0.71 C ATOM 61 O THR A 25 6.269 1.847 9.875 1.00 1.50 O ATOM 62 CB THR A 25 6.541 -0.360 12.473 1.00 0.71 C ATOM 63 OG1 THR A 25 7.748 -1.020 12.138 1.00 0.98 O ATOM 64 CG2 THR A 25 5.809 -1.217 13.482 1.00 0.57 C ATOM 0 H THR A 25 5.912 -1.927 10.260 1.00 0.51 H new ATOM 0 HA THR A 25 4.861 0.553 11.494 1.00 0.54 H new ATOM 0 HB THR A 25 6.741 0.613 12.922 1.00 0.71 H new ATOM 0 HG1 THR A 25 7.544 -1.876 11.707 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.450 -1.388 14.347 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.899 -0.708 13.799 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.550 -2.173 13.028 1.00 0.57 H new ATOM 72 N LYS A 26 7.611 0.045 9.721 1.00 0.34 N ATOM 73 CA LYS A 26 8.524 0.640 8.748 1.00 0.34 C ATOM 74 C LYS A 26 9.598 -0.367 8.367 1.00 0.39 C ATOM 75 O LYS A 26 9.839 -0.621 7.187 1.00 0.42 O ATOM 76 CB LYS A 26 9.179 1.895 9.329 1.00 0.42 C ATOM 77 CG LYS A 26 9.288 3.043 8.347 1.00 0.66 C ATOM 78 CD LYS A 26 8.694 4.320 8.923 1.00 0.83 C ATOM 79 CE LYS A 26 9.731 5.428 9.013 1.00 0.99 C ATOM 80 NZ LYS A 26 9.317 6.500 9.960 1.00 1.34 N ATOM 0 H LYS A 26 7.856 -0.908 9.992 1.00 0.34 H new ATOM 0 HA LYS A 26 7.956 0.918 7.861 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.605 2.224 10.195 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.177 1.640 9.686 1.00 0.42 H new ATOM 0 HG2 LYS A 26 10.335 3.209 8.092 1.00 0.66 H new ATOM 0 HG3 LYS A 26 8.772 2.784 7.422 1.00 0.66 H new ATOM 0 HD2 LYS A 26 7.863 4.649 8.300 1.00 0.83 H new ATOM 0 HD3 LYS A 26 8.289 4.119 9.915 1.00 0.83 H new ATOM 0 HE2 LYS A 26 10.684 5.008 9.334 1.00 0.99 H new ATOM 0 HE3 LYS A 26 9.889 5.858 8.024 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 9.477 7.430 9.523 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 8.307 6.393 10.186 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 9.877 6.427 10.833 1.00 1.34 H new ATOM 94 N SER A 27 10.232 -0.946 9.381 1.00 0.45 N ATOM 95 CA SER A 27 11.276 -1.940 9.168 1.00 0.54 C ATOM 96 C SER A 27 10.744 -3.116 8.353 1.00 0.50 C ATOM 97 O SER A 27 11.510 -3.847 7.726 1.00 0.52 O ATOM 98 CB SER A 27 11.821 -2.434 10.509 1.00 0.66 C ATOM 99 OG SER A 27 11.458 -1.555 11.560 1.00 1.66 O ATOM 0 H SER A 27 10.040 -0.743 10.362 1.00 0.45 H new ATOM 0 HA SER A 27 12.086 -1.470 8.609 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.436 -3.433 10.716 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.907 -2.515 10.457 1.00 0.66 H new ATOM 0 HG SER A 27 11.816 -1.893 12.407 1.00 1.66 H new ATOM 105 N ASP A 28 9.424 -3.288 8.360 1.00 0.49 N ATOM 106 CA ASP A 28 8.790 -4.368 7.614 1.00 0.49 C ATOM 107 C ASP A 28 9.017 -4.196 6.116 1.00 0.48 C ATOM 108 O ASP A 28 8.882 -5.145 5.346 1.00 0.66 O ATOM 109 CB ASP A 28 7.290 -4.411 7.909 1.00 0.50 C ATOM 110 CG ASP A 28 6.975 -5.129 9.206 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.823 -5.099 10.121 1.00 1.87 O ATOM 112 OD2 ASP A 28 5.880 -5.722 9.305 1.00 1.58 O ATOM 0 H ASP A 28 8.775 -2.693 8.874 1.00 0.49 H new ATOM 0 HA ASP A 28 9.242 -5.308 7.930 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.903 -3.393 7.957 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.775 -4.909 7.087 1.00 0.50 H new ATOM 117 N LEU A 29 9.364 -2.977 5.706 1.00 0.42 N ATOM 118 CA LEU A 29 9.607 -2.687 4.300 1.00 0.42 C ATOM 119 C LEU A 29 10.697 -3.587 3.736 1.00 0.51 C ATOM 120 O LEU A 29 11.468 -4.188 4.484 1.00 0.59 O ATOM 121 CB LEU A 29 9.996 -1.221 4.121 1.00 0.40 C ATOM 122 CG LEU A 29 8.879 -0.221 4.416 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.396 1.202 4.335 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.717 -0.419 3.458 1.00 0.34 C ATOM 0 H LEU A 29 9.482 -2.178 6.329 1.00 0.42 H new ATOM 0 HA LEU A 29 8.685 -2.881 3.752 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.842 -1.002 4.773 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.336 -1.072 3.096 1.00 0.40 H new ATOM 0 HG LEU A 29 8.524 -0.399 5.431 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.584 1.897 4.549 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.194 1.341 5.064 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.782 1.392 3.334 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.932 0.302 3.684 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.061 -0.272 2.434 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.324 -1.430 3.567 1.00 0.34 H new ATOM 136 N PRO A 30 10.765 -3.701 2.401 1.00 0.50 N ATOM 137 CA PRO A 30 11.754 -4.541 1.726 1.00 0.55 C ATOM 138 C PRO A 30 13.184 -4.061 1.939 1.00 0.57 C ATOM 139 O PRO A 30 13.467 -2.868 1.859 1.00 0.98 O ATOM 140 CB PRO A 30 11.369 -4.435 0.242 1.00 0.53 C ATOM 141 CG PRO A 30 9.979 -3.920 0.236 1.00 0.58 C ATOM 142 CD PRO A 30 9.874 -3.037 1.437 1.00 0.48 C ATOM 0 HA PRO A 30 11.741 -5.560 2.113 1.00 0.55 H new ATOM 0 HB2 PRO A 30 12.040 -3.762 -0.292 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.432 -5.405 -0.251 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.770 -3.365 -0.678 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.258 -4.736 0.285 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.197 -2.019 1.221 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.850 -2.975 1.807 1.00 0.48 H new ATOM 150 N GLU A 31 14.085 -5.000 2.212 1.00 0.57 N ATOM 151 CA GLU A 31 15.490 -4.669 2.433 1.00 0.53 C ATOM 152 C GLU A 31 16.000 -3.746 1.328 1.00 0.32 C ATOM 153 O GLU A 31 16.583 -2.701 1.603 1.00 0.55 O ATOM 154 CB GLU A 31 16.344 -5.940 2.502 1.00 0.67 C ATOM 155 CG GLU A 31 16.330 -6.760 1.223 1.00 1.21 C ATOM 156 CD GLU A 31 17.125 -8.046 1.350 1.00 2.01 C ATOM 157 OE1 GLU A 31 17.962 -8.138 2.271 1.00 2.85 O ATOM 158 OE2 GLU A 31 16.907 -8.962 0.527 1.00 2.34 O ATOM 0 H GLU A 31 13.869 -5.994 2.286 1.00 0.57 H new ATOM 0 HA GLU A 31 15.572 -4.149 3.388 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.373 -5.663 2.733 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.988 -6.561 3.324 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.300 -6.998 0.959 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.738 -6.163 0.408 1.00 1.21 H new ATOM 165 N SER A 32 15.751 -4.127 0.077 1.00 0.22 N ATOM 166 CA SER A 32 16.168 -3.321 -1.068 1.00 0.47 C ATOM 167 C SER A 32 15.567 -1.919 -1.001 1.00 0.72 C ATOM 168 O SER A 32 16.005 -1.007 -1.701 1.00 1.38 O ATOM 169 CB SER A 32 15.749 -3.994 -2.369 1.00 0.58 C ATOM 170 OG SER A 32 16.538 -3.545 -3.458 1.00 1.23 O ATOM 0 H SER A 32 15.263 -4.988 -0.169 1.00 0.22 H new ATOM 0 HA SER A 32 17.254 -3.235 -1.038 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.845 -5.075 -2.269 1.00 0.58 H new ATOM 0 HB3 SER A 32 14.698 -3.784 -2.568 1.00 0.58 H new ATOM 0 HG SER A 32 16.248 -3.994 -4.279 1.00 1.23 H new ATOM 176 N VAL A 33 14.565 -1.761 -0.142 1.00 0.25 N ATOM 177 CA VAL A 33 13.899 -0.485 0.043 1.00 0.32 C ATOM 178 C VAL A 33 14.498 0.249 1.238 1.00 0.34 C ATOM 179 O VAL A 33 14.954 1.384 1.121 1.00 0.45 O ATOM 180 CB VAL A 33 12.385 -0.692 0.252 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.681 0.635 0.509 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.790 -1.404 -0.953 1.00 0.48 C ATOM 0 H VAL A 33 14.196 -2.512 0.441 1.00 0.25 H new ATOM 0 HA VAL A 33 14.046 0.118 -0.853 1.00 0.32 H new ATOM 0 HB VAL A 33 12.236 -1.315 1.134 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.615 0.459 0.653 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.096 1.100 1.403 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.828 1.296 -0.345 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.720 -1.547 -0.799 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.951 -0.802 -1.847 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.272 -2.374 -1.077 1.00 0.48 H new ATOM 192 N LYS A 34 14.497 -0.416 2.385 1.00 0.34 N ATOM 193 CA LYS A 34 15.046 0.157 3.608 1.00 0.41 C ATOM 194 C LYS A 34 16.547 0.422 3.462 1.00 0.40 C ATOM 195 O LYS A 34 17.091 1.327 4.094 1.00 0.42 O ATOM 196 CB LYS A 34 14.806 -0.799 4.776 1.00 0.42 C ATOM 197 CG LYS A 34 13.345 -1.179 4.959 1.00 0.44 C ATOM 198 CD LYS A 34 13.180 -2.273 6.003 1.00 0.59 C ATOM 199 CE LYS A 34 13.955 -3.528 5.628 1.00 0.66 C ATOM 200 NZ LYS A 34 13.707 -4.638 6.588 1.00 1.25 N ATOM 0 H LYS A 34 14.120 -1.357 2.495 1.00 0.34 H new ATOM 0 HA LYS A 34 14.545 1.106 3.799 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.392 -1.705 4.620 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.171 -0.338 5.694 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.774 -0.300 5.258 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.934 -1.517 4.008 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.524 -1.908 6.971 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.123 -2.516 6.112 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.670 -3.845 4.625 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.021 -3.302 5.601 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 13.893 -5.549 6.121 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 14.338 -4.535 7.409 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 12.717 -4.607 6.906 1.00 1.25 H new ATOM 214 N HIS A 35 17.212 -0.380 2.626 1.00 0.40 N ATOM 215 CA HIS A 35 18.654 -0.241 2.397 1.00 0.41 C ATOM 216 C HIS A 35 18.957 0.857 1.378 1.00 0.40 C ATOM 217 O HIS A 35 20.058 0.924 0.832 1.00 0.41 O ATOM 218 CB HIS A 35 19.252 -1.569 1.927 1.00 0.44 C ATOM 219 CG HIS A 35 20.313 -2.105 2.836 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.510 -2.615 2.382 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.350 -2.213 4.186 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.238 -3.015 3.410 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.557 -2.781 4.517 1.00 1.04 N ATOM 0 H HIS A 35 16.775 -1.134 2.096 1.00 0.40 H new ATOM 0 HA HIS A 35 19.111 0.042 3.345 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.454 -2.306 1.840 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.673 -1.436 0.930 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.575 -1.909 4.874 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.222 -3.458 3.354 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.875 -2.988 5.464 1.00 1.04 H new ATOM 231 N VAL A 36 17.972 1.706 1.121 1.00 0.40 N ATOM 232 CA VAL A 36 18.117 2.794 0.168 1.00 0.42 C ATOM 233 C VAL A 36 17.257 3.980 0.576 1.00 0.41 C ATOM 234 O VAL A 36 17.615 5.133 0.340 1.00 0.54 O ATOM 235 CB VAL A 36 17.700 2.344 -1.241 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.757 1.435 -1.841 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.352 1.640 -1.186 1.00 0.49 C ATOM 0 H VAL A 36 17.055 1.660 1.565 1.00 0.40 H new ATOM 0 HA VAL A 36 19.167 3.087 0.160 1.00 0.42 H new ATOM 0 HB VAL A 36 17.606 3.223 -1.879 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.447 1.125 -2.839 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.704 1.971 -1.906 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.881 0.555 -1.210 1.00 0.62 H new ATOM 0 HG21 VAL A 36 16.065 1.325 -2.189 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.424 0.767 -0.538 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.600 2.324 -0.791 1.00 0.49 H new ATOM 247 N LEU A 37 16.111 3.685 1.184 1.00 0.29 N ATOM 248 CA LEU A 37 15.196 4.725 1.613 1.00 0.27 C ATOM 249 C LEU A 37 15.482 5.189 3.026 1.00 0.33 C ATOM 250 O LEU A 37 15.558 4.396 3.965 1.00 0.43 O ATOM 251 CB LEU A 37 13.746 4.256 1.526 1.00 0.27 C ATOM 252 CG LEU A 37 12.908 4.903 0.427 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.771 5.273 -0.772 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.770 3.976 0.033 1.00 0.31 C ATOM 0 H LEU A 37 15.799 2.735 1.388 1.00 0.29 H new ATOM 0 HA LEU A 37 15.348 5.565 0.935 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.741 3.177 1.374 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.264 4.445 2.485 1.00 0.27 H new ATOM 0 HG LEU A 37 12.478 5.829 0.809 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.149 5.732 -1.540 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.543 5.977 -0.461 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.240 4.375 -1.174 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.175 4.443 -0.752 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.178 3.034 -0.333 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.139 3.785 0.901 1.00 0.31 H new ATOM 266 N PRO A 38 15.621 6.502 3.174 1.00 0.33 N ATOM 267 CA PRO A 38 15.880 7.149 4.459 1.00 0.43 C ATOM 268 C PRO A 38 14.744 6.885 5.446 1.00 0.48 C ATOM 269 O PRO A 38 13.786 6.183 5.122 1.00 1.04 O ATOM 270 CB PRO A 38 15.969 8.634 4.075 1.00 0.44 C ATOM 271 CG PRO A 38 16.316 8.609 2.623 1.00 0.40 C ATOM 272 CD PRO A 38 15.530 7.474 2.080 1.00 0.29 C ATOM 0 HA PRO A 38 16.776 6.784 4.961 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.025 9.150 4.251 1.00 0.44 H new ATOM 0 HB3 PRO A 38 16.729 9.153 4.659 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.051 9.547 2.134 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.385 8.461 2.472 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.499 7.755 1.866 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.954 7.088 1.153 1.00 0.29 H new ATOM 280 N SER A 39 14.859 7.429 6.651 1.00 0.48 N ATOM 281 CA SER A 39 13.847 7.222 7.683 1.00 0.47 C ATOM 282 C SER A 39 12.436 7.576 7.199 1.00 0.40 C ATOM 283 O SER A 39 11.620 6.691 6.940 1.00 0.47 O ATOM 284 CB SER A 39 14.192 8.043 8.928 1.00 0.55 C ATOM 285 OG SER A 39 14.138 9.432 8.658 1.00 1.37 O ATOM 0 H SER A 39 15.641 8.017 6.939 1.00 0.48 H new ATOM 0 HA SER A 39 13.849 6.160 7.927 1.00 0.47 H new ATOM 0 HB2 SER A 39 13.497 7.799 9.732 1.00 0.55 H new ATOM 0 HB3 SER A 39 15.190 7.777 9.277 1.00 0.55 H new ATOM 0 HG SER A 39 13.386 9.831 9.144 1.00 1.37 H new ATOM 291 N HIS A 40 12.149 8.869 7.115 1.00 0.30 N ATOM 292 CA HIS A 40 10.830 9.351 6.702 1.00 0.27 C ATOM 293 C HIS A 40 10.365 8.766 5.363 1.00 0.21 C ATOM 294 O HIS A 40 9.171 8.754 5.081 1.00 0.23 O ATOM 295 CB HIS A 40 10.833 10.877 6.635 1.00 0.29 C ATOM 296 CG HIS A 40 9.462 11.474 6.657 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.354 10.805 7.129 1.00 1.01 N ATOM 298 CD2 HIS A 40 9.024 12.689 6.263 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.292 11.583 7.023 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.674 12.733 6.501 1.00 0.57 N ATOM 0 H HIS A 40 12.816 9.611 7.329 1.00 0.30 H new ATOM 0 HA HIS A 40 10.119 9.009 7.454 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.406 11.269 7.475 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.344 11.193 5.726 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.625 13.480 5.839 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.285 11.323 7.313 1.00 0.79 H new ATOM 0 HE2 HIS A 40 7.064 13.527 6.306 1.00 0.57 H new ATOM 308 N ALA A 41 11.294 8.286 4.540 1.00 0.17 N ATOM 309 CA ALA A 41 10.931 7.720 3.239 1.00 0.15 C ATOM 310 C ALA A 41 10.210 6.392 3.398 1.00 0.16 C ATOM 311 O ALA A 41 9.294 6.078 2.641 1.00 0.32 O ATOM 312 CB ALA A 41 12.164 7.537 2.380 1.00 0.22 C ATOM 0 H ALA A 41 12.293 8.276 4.745 1.00 0.17 H new ATOM 0 HA ALA A 41 10.254 8.420 2.749 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.877 7.116 1.417 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.646 8.502 2.225 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.858 6.861 2.879 1.00 0.22 H new ATOM 318 N GLN A 42 10.624 5.620 4.390 1.00 0.10 N ATOM 319 CA GLN A 42 10.011 4.328 4.657 1.00 0.10 C ATOM 320 C GLN A 42 8.579 4.525 5.124 1.00 0.13 C ATOM 321 O GLN A 42 7.678 3.792 4.725 1.00 0.16 O ATOM 322 CB GLN A 42 10.835 3.587 5.700 1.00 0.13 C ATOM 323 CG GLN A 42 12.306 3.534 5.339 1.00 0.14 C ATOM 324 CD GLN A 42 13.207 3.796 6.530 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.751 3.826 7.673 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.494 3.986 6.270 1.00 0.23 N ATOM 0 H GLN A 42 11.383 5.866 5.025 1.00 0.10 H new ATOM 0 HA GLN A 42 9.988 3.730 3.746 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.718 4.076 6.667 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.453 2.572 5.808 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.539 2.555 4.920 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.513 4.270 4.562 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.830 3.953 5.308 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.147 4.165 7.033 1.00 0.23 H new ATOM 335 N ASP A 43 8.367 5.555 5.939 1.00 0.16 N ATOM 336 CA ASP A 43 7.029 5.881 6.411 1.00 0.22 C ATOM 337 C ASP A 43 6.190 6.261 5.205 1.00 0.20 C ATOM 338 O ASP A 43 5.058 5.811 5.038 1.00 0.23 O ATOM 339 CB ASP A 43 7.075 7.035 7.413 1.00 0.27 C ATOM 340 CG ASP A 43 5.737 7.268 8.086 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.169 6.296 8.628 1.00 0.59 O ATOM 342 OD2 ASP A 43 5.258 8.421 8.069 1.00 0.61 O ATOM 0 H ASP A 43 9.101 6.174 6.283 1.00 0.16 H new ATOM 0 HA ASP A 43 6.593 5.022 6.921 1.00 0.22 H new ATOM 0 HB2 ASP A 43 7.829 6.824 8.172 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.385 7.946 6.900 1.00 0.27 H new ATOM 347 N ILE A 44 6.803 7.061 4.341 1.00 0.18 N ATOM 348 CA ILE A 44 6.178 7.486 3.102 1.00 0.16 C ATOM 349 C ILE A 44 5.862 6.253 2.279 1.00 0.14 C ATOM 350 O ILE A 44 4.725 6.020 1.874 1.00 0.16 O ATOM 351 CB ILE A 44 7.130 8.415 2.319 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.266 9.735 3.068 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.633 8.661 0.893 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.184 10.730 2.399 1.00 0.26 C ATOM 0 H ILE A 44 7.743 7.430 4.482 1.00 0.18 H new ATOM 0 HA ILE A 44 5.262 8.037 3.317 1.00 0.16 H new ATOM 0 HB ILE A 44 8.103 7.930 2.243 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.278 10.183 3.176 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.636 9.534 4.073 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.329 9.319 0.373 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.567 7.711 0.362 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.649 9.128 0.926 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.227 11.642 2.994 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.184 10.304 2.316 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.805 10.963 1.404 1.00 0.26 H new ATOM 366 N TYR A 45 6.897 5.456 2.062 1.00 0.17 N ATOM 367 CA TYR A 45 6.778 4.217 1.316 1.00 0.15 C ATOM 368 C TYR A 45 5.680 3.343 1.907 1.00 0.14 C ATOM 369 O TYR A 45 4.674 3.073 1.259 1.00 0.19 O ATOM 370 CB TYR A 45 8.102 3.465 1.337 1.00 0.16 C ATOM 371 CG TYR A 45 8.135 2.267 0.418 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.314 1.173 0.645 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.982 2.238 -0.677 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.334 0.078 -0.198 1.00 0.27 C ATOM 375 CE2 TYR A 45 9.012 1.147 -1.525 1.00 0.27 C ATOM 376 CZ TYR A 45 8.185 0.071 -1.282 1.00 0.27 C ATOM 377 OH TYR A 45 8.209 -1.017 -2.125 1.00 0.34 O ATOM 0 H TYR A 45 7.840 5.651 2.398 1.00 0.17 H new ATOM 0 HA TYR A 45 6.519 4.458 0.285 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.903 4.149 1.056 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.307 3.136 2.356 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.648 1.177 1.495 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.629 3.081 -0.871 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.687 -0.766 -0.009 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.680 1.137 -2.374 1.00 0.27 H new ATOM 0 HH TYR A 45 7.685 -1.746 -1.733 1.00 0.34 H new ATOM 387 N LYS A 46 5.880 2.907 3.145 1.00 0.15 N ATOM 388 CA LYS A 46 4.913 2.062 3.828 1.00 0.18 C ATOM 389 C LYS A 46 3.520 2.691 3.833 1.00 0.17 C ATOM 390 O LYS A 46 2.549 2.066 3.411 1.00 0.21 O ATOM 391 CB LYS A 46 5.372 1.805 5.267 1.00 0.20 C ATOM 392 CG LYS A 46 4.349 1.057 6.100 1.00 0.23 C ATOM 393 CD LYS A 46 4.846 0.805 7.514 1.00 0.27 C ATOM 394 CE LYS A 46 3.734 0.987 8.535 1.00 0.35 C ATOM 395 NZ LYS A 46 2.526 0.176 8.206 1.00 1.20 N ATOM 0 H LYS A 46 6.709 3.127 3.697 1.00 0.15 H new ATOM 0 HA LYS A 46 4.852 1.118 3.287 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.301 1.235 5.248 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.593 2.759 5.746 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.422 1.630 6.137 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.117 0.106 5.622 1.00 0.23 H new ATOM 0 HD2 LYS A 46 5.246 -0.207 7.586 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.665 1.488 7.740 1.00 0.27 H new ATOM 0 HE2 LYS A 46 4.100 0.705 9.522 1.00 0.35 H new ATOM 0 HE3 LYS A 46 3.459 2.041 8.586 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 2.161 -0.270 9.072 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 1.794 0.793 7.799 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.780 -0.561 7.518 1.00 1.20 H new ATOM 409 N GLU A 47 3.428 3.926 4.319 1.00 0.14 N ATOM 410 CA GLU A 47 2.148 4.622 4.383 1.00 0.14 C ATOM 411 C GLU A 47 1.522 4.743 3.003 1.00 0.13 C ATOM 412 O GLU A 47 0.305 4.651 2.852 1.00 0.20 O ATOM 413 CB GLU A 47 2.313 6.008 4.999 1.00 0.15 C ATOM 414 CG GLU A 47 2.747 5.977 6.455 1.00 0.16 C ATOM 415 CD GLU A 47 1.640 6.403 7.399 1.00 1.17 C ATOM 416 OE1 GLU A 47 0.457 6.193 7.058 1.00 1.67 O ATOM 417 OE2 GLU A 47 1.956 6.939 8.482 1.00 2.04 O ATOM 0 H GLU A 47 4.220 4.462 4.672 1.00 0.14 H new ATOM 0 HA GLU A 47 1.485 4.032 5.016 1.00 0.14 H new ATOM 0 HB2 GLU A 47 3.048 6.569 4.421 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.368 6.546 4.921 1.00 0.15 H new ATOM 0 HG2 GLU A 47 3.072 4.969 6.713 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.607 6.633 6.589 1.00 0.16 H new ATOM 424 N ALA A 48 2.361 4.931 1.996 1.00 0.12 N ATOM 425 CA ALA A 48 1.878 5.044 0.633 1.00 0.13 C ATOM 426 C ALA A 48 1.483 3.667 0.125 1.00 0.13 C ATOM 427 O ALA A 48 0.471 3.506 -0.557 1.00 0.21 O ATOM 428 CB ALA A 48 2.929 5.686 -0.257 1.00 0.17 C ATOM 0 H ALA A 48 3.373 5.008 2.098 1.00 0.12 H new ATOM 0 HA ALA A 48 0.999 5.689 0.610 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.547 5.761 -1.275 1.00 0.17 H new ATOM 0 HB2 ALA A 48 3.163 6.682 0.117 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.832 5.075 -0.253 1.00 0.17 H new ATOM 434 N PHE A 49 2.285 2.672 0.487 1.00 0.11 N ATOM 435 CA PHE A 49 2.018 1.300 0.095 1.00 0.11 C ATOM 436 C PHE A 49 0.702 0.834 0.704 1.00 0.12 C ATOM 437 O PHE A 49 -0.190 0.362 -0.001 1.00 0.17 O ATOM 438 CB PHE A 49 3.147 0.369 0.550 1.00 0.13 C ATOM 439 CG PHE A 49 2.897 -1.073 0.216 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.970 -1.817 0.928 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.574 -1.677 -0.830 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.723 -3.138 0.601 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.335 -2.996 -1.156 1.00 0.26 C ATOM 444 CZ PHE A 49 2.407 -3.728 -0.442 1.00 0.30 C ATOM 0 H PHE A 49 3.125 2.794 1.052 1.00 0.11 H new ATOM 0 HA PHE A 49 1.954 1.264 -0.993 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.080 0.686 0.085 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.278 0.468 1.628 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.434 -1.360 1.747 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.297 -1.109 -1.397 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.996 -3.707 1.161 1.00 0.31 H new ATOM 0 HE2 PHE A 49 3.874 -3.457 -1.971 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.217 -4.760 -0.699 1.00 0.30 H new ATOM 454 N ASN A 50 0.589 0.969 2.026 1.00 0.16 N ATOM 455 CA ASN A 50 -0.614 0.560 2.738 1.00 0.21 C ATOM 456 C ASN A 50 -1.856 1.176 2.107 1.00 0.22 C ATOM 457 O ASN A 50 -2.871 0.502 1.924 1.00 0.28 O ATOM 458 CB ASN A 50 -0.518 0.963 4.210 1.00 0.27 C ATOM 459 CG ASN A 50 0.017 -0.158 5.083 1.00 0.31 C ATOM 460 OD1 ASN A 50 -0.582 -0.510 6.098 1.00 0.89 O ATOM 461 ND2 ASN A 50 1.154 -0.723 4.689 1.00 0.61 N ATOM 0 H ASN A 50 1.319 1.359 2.622 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.698 -0.525 2.670 1.00 0.21 H new ATOM 0 HB2 ASN A 50 0.130 1.834 4.304 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.504 1.260 4.568 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.563 -1.481 5.236 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.617 -0.399 3.840 1.00 0.61 H new ATOM 468 N SER A 51 -1.768 2.457 1.771 1.00 0.23 N ATOM 469 CA SER A 51 -2.883 3.162 1.152 1.00 0.27 C ATOM 470 C SER A 51 -3.323 2.450 -0.119 1.00 0.25 C ATOM 471 O SER A 51 -4.512 2.232 -0.341 1.00 0.29 O ATOM 472 CB SER A 51 -2.489 4.604 0.831 1.00 0.32 C ATOM 473 OG SER A 51 -3.589 5.483 0.994 1.00 0.45 O ATOM 0 H SER A 51 -0.936 3.029 1.917 1.00 0.23 H new ATOM 0 HA SER A 51 -3.715 3.172 1.856 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.672 4.914 1.482 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.120 4.664 -0.193 1.00 0.32 H new ATOM 0 HG SER A 51 -3.310 6.399 0.784 1.00 0.45 H new ATOM 479 N ALA A 52 -2.353 2.061 -0.938 1.00 0.23 N ATOM 480 CA ALA A 52 -2.648 1.347 -2.172 1.00 0.23 C ATOM 481 C ALA A 52 -3.094 -0.074 -1.862 1.00 0.24 C ATOM 482 O ALA A 52 -3.875 -0.668 -2.603 1.00 0.31 O ATOM 483 CB ALA A 52 -1.441 1.341 -3.094 1.00 0.21 C ATOM 0 H ALA A 52 -1.361 2.227 -0.770 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.460 1.863 -2.684 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.685 0.802 -4.009 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.165 2.367 -3.339 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.605 0.850 -2.596 1.00 0.21 H new ATOM 489 N TRP A 53 -2.607 -0.605 -0.744 1.00 0.21 N ATOM 490 CA TRP A 53 -2.969 -1.947 -0.312 1.00 0.25 C ATOM 491 C TRP A 53 -4.448 -1.968 0.064 1.00 0.30 C ATOM 492 O TRP A 53 -5.220 -2.775 -0.454 1.00 0.34 O ATOM 493 CB TRP A 53 -2.080 -2.366 0.869 1.00 0.27 C ATOM 494 CG TRP A 53 -2.603 -3.521 1.680 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.268 -4.837 1.539 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.533 -3.463 2.770 1.00 0.44 C ATOM 497 NE1 TRP A 53 -2.939 -5.600 2.461 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.723 -4.781 3.228 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.229 -2.427 3.399 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.574 -5.090 4.286 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.076 -2.734 4.450 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.242 -4.056 4.883 1.00 0.67 C ATOM 0 H TRP A 53 -1.959 -0.123 -0.121 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.810 -2.662 -1.120 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.093 -2.627 0.487 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -1.950 -1.508 1.528 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.574 -5.222 0.807 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -2.866 -6.613 2.559 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.108 -1.405 3.071 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.702 -6.108 4.623 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.618 -1.941 4.944 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.911 -4.263 5.705 1.00 0.67 H new ATOM 513 N ASP A 54 -4.838 -1.061 0.957 1.00 0.33 N ATOM 514 CA ASP A 54 -6.227 -0.961 1.387 1.00 0.40 C ATOM 515 C ASP A 54 -7.103 -0.494 0.230 1.00 0.40 C ATOM 516 O ASP A 54 -8.259 -0.898 0.104 1.00 0.48 O ATOM 517 CB ASP A 54 -6.350 0.013 2.564 1.00 0.43 C ATOM 518 CG ASP A 54 -7.762 0.090 3.107 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.488 -0.923 3.018 1.00 1.17 O ATOM 520 OD2 ASP A 54 -8.146 1.164 3.618 1.00 0.86 O ATOM 0 H ASP A 54 -4.211 -0.386 1.395 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.563 -1.946 1.710 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.674 -0.298 3.361 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.032 1.006 2.245 1.00 0.43 H new ATOM 525 N GLN A 55 -6.534 0.361 -0.615 1.00 0.38 N ATOM 526 CA GLN A 55 -7.250 0.888 -1.770 1.00 0.45 C ATOM 527 C GLN A 55 -7.507 -0.210 -2.786 1.00 0.49 C ATOM 528 O GLN A 55 -8.446 -0.136 -3.582 1.00 0.59 O ATOM 529 CB GLN A 55 -6.454 2.023 -2.416 1.00 0.49 C ATOM 530 CG GLN A 55 -6.710 3.381 -1.786 1.00 0.52 C ATOM 531 CD GLN A 55 -6.638 4.513 -2.792 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.208 4.430 -3.880 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.931 5.578 -2.433 1.00 0.59 N ATOM 0 H GLN A 55 -5.578 0.703 -0.520 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.209 1.278 -1.429 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.390 1.795 -2.347 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.702 2.071 -3.476 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.693 3.380 -1.316 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -5.979 3.555 -0.996 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -5.475 5.604 -1.521 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.844 6.370 -3.069 1.00 0.59 H new ATOM 542 N TYR A 56 -6.663 -1.224 -2.755 1.00 0.44 N ATOM 543 CA TYR A 56 -6.771 -2.356 -3.667 1.00 0.52 C ATOM 544 C TYR A 56 -7.985 -3.229 -3.340 1.00 0.68 C ATOM 545 O TYR A 56 -7.885 -4.451 -3.285 1.00 0.79 O ATOM 546 CB TYR A 56 -5.503 -3.196 -3.591 1.00 0.49 C ATOM 547 CG TYR A 56 -5.047 -3.714 -4.922 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.276 -2.930 -5.759 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.380 -4.993 -5.333 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.845 -3.406 -6.979 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.958 -5.480 -6.549 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.189 -4.685 -7.373 1.00 0.26 C ATOM 553 OH TYR A 56 -3.761 -5.171 -8.588 1.00 0.35 O ATOM 0 H TYR A 56 -5.884 -1.290 -2.100 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.900 -1.964 -4.676 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.706 -2.597 -3.151 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.675 -4.039 -2.922 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.007 -1.930 -5.453 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.980 -5.619 -4.689 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.242 -2.783 -7.623 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -5.228 -6.480 -6.856 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.441 -4.429 -9.143 1.00 0.35 H new ATOM 563 N LYS A 57 -9.136 -2.597 -3.139 1.00 0.76 N ATOM 564 CA LYS A 57 -10.366 -3.320 -2.825 1.00 0.95 C ATOM 565 C LYS A 57 -10.926 -4.032 -4.057 1.00 1.08 C ATOM 566 O LYS A 57 -11.952 -4.707 -3.980 1.00 1.26 O ATOM 567 CB LYS A 57 -11.406 -2.349 -2.268 1.00 1.01 C ATOM 568 CG LYS A 57 -11.829 -2.659 -0.842 1.00 0.94 C ATOM 569 CD LYS A 57 -13.077 -3.527 -0.809 1.00 1.21 C ATOM 570 CE LYS A 57 -14.326 -2.694 -0.568 1.00 2.33 C ATOM 571 NZ LYS A 57 -15.547 -3.540 -0.463 1.00 3.35 N ATOM 0 H LYS A 57 -9.244 -1.584 -3.188 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.132 -4.078 -2.077 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.003 -1.337 -2.306 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.286 -2.365 -2.910 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.017 -3.167 -0.322 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -12.017 -1.729 -0.306 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.173 -4.065 -1.752 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -12.980 -4.276 -0.023 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -14.205 -2.116 0.348 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -14.448 -1.980 -1.382 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -16.376 -2.934 -0.299 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -15.677 -4.073 -1.347 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -15.442 -4.205 0.330 1.00 3.35 H new ATOM 585 N ASP A 58 -10.250 -3.873 -5.189 1.00 1.01 N ATOM 586 CA ASP A 58 -10.684 -4.493 -6.434 1.00 1.13 C ATOM 587 C ASP A 58 -10.392 -5.988 -6.438 1.00 1.14 C ATOM 588 O ASP A 58 -11.170 -6.780 -6.970 1.00 1.42 O ATOM 589 CB ASP A 58 -9.981 -3.830 -7.618 1.00 1.06 C ATOM 590 CG ASP A 58 -10.815 -3.876 -8.883 1.00 1.51 C ATOM 591 OD1 ASP A 58 -11.898 -3.256 -8.903 1.00 1.97 O ATOM 592 OD2 ASP A 58 -10.384 -4.535 -9.853 1.00 1.77 O ATOM 0 H ASP A 58 -9.398 -3.319 -5.270 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.762 -4.354 -6.522 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.758 -2.792 -7.370 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.027 -4.327 -7.796 1.00 1.06 H new ATOM 597 N LYS A 59 -9.259 -6.367 -5.856 1.00 0.93 N ATOM 598 CA LYS A 59 -8.859 -7.769 -5.814 1.00 0.95 C ATOM 599 C LYS A 59 -7.592 -7.945 -4.982 1.00 1.24 C ATOM 600 O LYS A 59 -6.633 -8.584 -5.417 1.00 1.41 O ATOM 601 CB LYS A 59 -8.608 -8.265 -7.230 1.00 1.23 C ATOM 602 CG LYS A 59 -8.631 -9.777 -7.365 1.00 1.58 C ATOM 603 CD LYS A 59 -9.407 -10.225 -8.594 1.00 2.11 C ATOM 604 CE LYS A 59 -9.514 -11.741 -8.665 1.00 2.48 C ATOM 605 NZ LYS A 59 -10.730 -12.180 -9.405 1.00 3.58 N ATOM 0 H LYS A 59 -8.604 -5.726 -5.409 1.00 0.93 H new ATOM 0 HA LYS A 59 -9.660 -8.347 -5.353 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -9.362 -7.839 -7.893 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -7.640 -7.894 -7.568 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -7.609 -10.152 -7.424 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -9.080 -10.214 -6.473 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -10.406 -9.789 -8.573 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -8.915 -9.852 -9.492 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -8.627 -12.145 -9.153 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -9.536 -12.151 -7.655 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -10.765 -13.219 -9.430 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -11.578 -11.817 -8.925 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -10.697 -11.811 -10.377 1.00 3.58 H new ATOM 619 N GLU A 60 -7.584 -7.352 -3.798 1.00 1.70 N ATOM 620 CA GLU A 60 -6.421 -7.416 -2.915 1.00 2.39 C ATOM 621 C GLU A 60 -6.253 -8.774 -2.237 1.00 2.63 C ATOM 622 O GLU A 60 -5.179 -9.371 -2.298 1.00 3.06 O ATOM 623 CB GLU A 60 -6.477 -6.319 -1.847 1.00 2.99 C ATOM 624 CG GLU A 60 -7.779 -6.258 -1.061 1.00 3.19 C ATOM 625 CD GLU A 60 -7.552 -6.030 0.422 1.00 3.81 C ATOM 626 OE1 GLU A 60 -6.401 -6.189 0.880 1.00 4.34 O ATOM 627 OE2 GLU A 60 -8.526 -5.689 1.126 1.00 4.12 O ATOM 0 H GLU A 60 -8.369 -6.820 -3.423 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.555 -7.261 -3.559 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.654 -6.470 -1.148 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.314 -5.355 -2.328 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.402 -5.456 -1.457 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -8.329 -7.188 -1.202 1.00 3.19 H new ATOM 634 N ASP A 61 -7.296 -9.245 -1.567 1.00 2.55 N ATOM 635 CA ASP A 61 -7.223 -10.518 -0.855 1.00 3.03 C ATOM 636 C ASP A 61 -8.014 -11.605 -1.563 1.00 2.75 C ATOM 637 O ASP A 61 -8.731 -12.381 -0.932 1.00 3.24 O ATOM 638 CB ASP A 61 -7.724 -10.356 0.582 1.00 3.39 C ATOM 639 CG ASP A 61 -7.017 -11.288 1.549 1.00 3.64 C ATOM 640 OD1 ASP A 61 -7.485 -12.434 1.718 1.00 4.14 O ATOM 641 OD2 ASP A 61 -5.995 -10.873 2.134 1.00 3.74 O ATOM 0 H ASP A 61 -8.197 -8.771 -1.500 1.00 2.55 H new ATOM 0 HA ASP A 61 -6.177 -10.823 -0.838 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -7.576 -9.325 0.902 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -8.796 -10.549 0.614 1.00 3.39 H new ATOM 646 N ARG A 62 -7.878 -11.658 -2.877 1.00 2.05 N ATOM 647 CA ARG A 62 -8.577 -12.652 -3.670 1.00 1.85 C ATOM 648 C ARG A 62 -7.609 -13.734 -4.159 1.00 1.59 C ATOM 649 O ARG A 62 -7.012 -14.444 -3.349 1.00 1.46 O ATOM 650 CB ARG A 62 -9.296 -11.961 -4.827 1.00 1.66 C ATOM 651 CG ARG A 62 -10.116 -10.762 -4.377 1.00 1.75 C ATOM 652 CD ARG A 62 -11.363 -11.197 -3.620 1.00 1.97 C ATOM 653 NE ARG A 62 -12.091 -12.251 -4.328 1.00 2.85 N ATOM 654 CZ ARG A 62 -12.993 -12.020 -5.282 1.00 3.70 C ATOM 655 NH1 ARG A 62 -13.291 -10.775 -5.637 1.00 3.87 N ATOM 656 NH2 ARG A 62 -13.601 -13.036 -5.881 1.00 4.75 N ATOM 0 H ARG A 62 -7.289 -11.023 -3.417 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.324 -13.153 -3.054 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -8.561 -11.637 -5.564 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -9.950 -12.678 -5.323 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.507 -10.121 -3.740 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -10.403 -10.169 -5.245 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -11.081 -11.553 -2.629 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -12.018 -10.338 -3.475 1.00 1.97 H new ATOM 0 HE ARG A 62 -11.897 -13.220 -4.076 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.829 -9.990 -5.179 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -13.982 -10.605 -6.368 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -13.378 -13.994 -5.612 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -14.291 -12.859 -6.611 1.00 4.75 H new ATOM 670 N ARG A 63 -7.450 -13.864 -5.475 1.00 1.67 N ATOM 671 CA ARG A 63 -6.549 -14.865 -6.033 1.00 1.61 C ATOM 672 C ARG A 63 -5.195 -14.253 -6.381 1.00 1.14 C ATOM 673 O ARG A 63 -4.149 -14.842 -6.104 1.00 1.24 O ATOM 674 CB ARG A 63 -7.172 -15.507 -7.276 1.00 1.82 C ATOM 675 CG ARG A 63 -7.298 -14.558 -8.459 1.00 1.69 C ATOM 676 CD ARG A 63 -8.133 -15.160 -9.574 1.00 1.85 C ATOM 677 NE ARG A 63 -7.319 -15.920 -10.522 1.00 2.48 N ATOM 678 CZ ARG A 63 -6.993 -17.203 -10.365 1.00 3.21 C ATOM 679 NH1 ARG A 63 -7.411 -17.879 -9.300 1.00 3.44 N ATOM 680 NH2 ARG A 63 -6.251 -17.813 -11.279 1.00 4.15 N ATOM 0 H ARG A 63 -7.931 -13.292 -6.169 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.391 -15.634 -5.277 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -6.568 -16.364 -7.572 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -8.161 -15.887 -7.020 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.751 -13.623 -8.129 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.305 -14.315 -8.838 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -8.893 -15.813 -9.145 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.658 -14.365 -10.103 1.00 1.85 H new ATOM 0 HE ARG A 63 -6.980 -15.439 -11.355 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -7.986 -17.416 -8.596 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -7.157 -18.860 -9.187 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -5.931 -17.301 -12.101 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -6.001 -18.795 -11.160 1.00 4.15 H new ATOM 694 N ASP A 64 -5.219 -13.074 -6.996 1.00 0.85 N ATOM 695 CA ASP A 64 -3.992 -12.391 -7.388 1.00 0.59 C ATOM 696 C ASP A 64 -3.597 -11.327 -6.365 1.00 0.48 C ATOM 697 O ASP A 64 -3.408 -10.159 -6.709 1.00 0.41 O ATOM 698 CB ASP A 64 -4.159 -11.750 -8.767 1.00 0.88 C ATOM 699 CG ASP A 64 -2.845 -11.258 -9.342 1.00 1.20 C ATOM 700 OD1 ASP A 64 -1.819 -11.328 -8.631 1.00 1.70 O ATOM 701 OD2 ASP A 64 -2.840 -10.797 -10.504 1.00 1.49 O ATOM 0 H ASP A 64 -6.075 -12.573 -7.233 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.196 -13.135 -7.431 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.602 -12.475 -9.450 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.855 -10.915 -8.694 1.00 0.88 H new ATOM 706 N ASP A 65 -3.478 -11.735 -5.106 1.00 0.52 N ATOM 707 CA ASP A 65 -3.114 -10.812 -4.036 1.00 0.47 C ATOM 708 C ASP A 65 -1.768 -10.150 -4.322 1.00 0.40 C ATOM 709 O ASP A 65 -1.528 -9.014 -3.917 1.00 0.34 O ATOM 710 CB ASP A 65 -3.058 -11.550 -2.697 1.00 0.60 C ATOM 711 CG ASP A 65 -4.386 -12.181 -2.324 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.335 -12.092 -3.130 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.475 -12.765 -1.222 1.00 2.36 O ATOM 0 H ASP A 65 -3.628 -12.697 -4.801 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.877 -10.035 -3.984 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.292 -12.324 -2.745 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.758 -10.853 -1.914 1.00 0.60 H new ATOM 718 N ALA A 66 -0.895 -10.861 -5.029 1.00 0.47 N ATOM 719 CA ALA A 66 0.415 -10.319 -5.369 1.00 0.50 C ATOM 720 C ALA A 66 0.267 -9.014 -6.135 1.00 0.44 C ATOM 721 O ALA A 66 0.963 -8.041 -5.859 1.00 0.45 O ATOM 722 CB ALA A 66 1.224 -11.311 -6.181 1.00 0.63 C ATOM 0 H ALA A 66 -1.069 -11.805 -5.375 1.00 0.47 H new ATOM 0 HA ALA A 66 0.948 -10.125 -4.438 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.196 -10.879 -6.420 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.365 -12.225 -5.604 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.694 -11.544 -7.104 1.00 0.63 H new ATOM 728 N SER A 67 -0.663 -8.993 -7.088 1.00 0.41 N ATOM 729 CA SER A 67 -0.917 -7.791 -7.874 1.00 0.40 C ATOM 730 C SER A 67 -1.117 -6.613 -6.942 1.00 0.32 C ATOM 731 O SER A 67 -0.534 -5.543 -7.128 1.00 0.36 O ATOM 732 CB SER A 67 -2.152 -7.977 -8.748 1.00 0.39 C ATOM 733 OG SER A 67 -2.262 -6.943 -9.709 1.00 0.44 O ATOM 0 H SER A 67 -1.249 -9.791 -7.332 1.00 0.41 H new ATOM 0 HA SER A 67 -0.061 -7.603 -8.521 1.00 0.40 H new ATOM 0 HB2 SER A 67 -2.101 -8.942 -9.253 1.00 0.39 H new ATOM 0 HB3 SER A 67 -3.044 -7.991 -8.122 1.00 0.39 H new ATOM 0 HG SER A 67 -2.672 -6.155 -9.296 1.00 0.44 H new ATOM 739 N ARG A 68 -1.925 -6.832 -5.913 1.00 0.28 N ATOM 740 CA ARG A 68 -2.178 -5.804 -4.918 1.00 0.24 C ATOM 741 C ARG A 68 -0.851 -5.335 -4.343 1.00 0.22 C ATOM 742 O ARG A 68 -0.454 -4.182 -4.509 1.00 0.29 O ATOM 743 CB ARG A 68 -3.068 -6.338 -3.796 1.00 0.25 C ATOM 744 CG ARG A 68 -3.323 -5.315 -2.702 1.00 0.40 C ATOM 745 CD ARG A 68 -2.321 -5.455 -1.566 1.00 0.67 C ATOM 746 NE ARG A 68 -2.470 -6.734 -0.872 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.476 -7.374 -0.258 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.254 -6.854 -0.233 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.708 -8.535 0.339 1.00 3.77 N ATOM 0 H ARG A 68 -2.415 -7.711 -5.748 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.695 -4.971 -5.394 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.022 -6.657 -4.217 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.601 -7.221 -3.359 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.263 -4.310 -3.120 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.334 -5.439 -2.314 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.308 -5.370 -1.961 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.457 -4.638 -0.858 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.395 -7.164 -0.857 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.071 -5.959 -0.686 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.502 -7.350 0.239 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.646 -8.936 0.327 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.949 -9.027 0.810 1.00 3.77 H new ATOM 763 N GLU A 69 -0.156 -6.257 -3.676 1.00 0.22 N ATOM 764 CA GLU A 69 1.141 -5.966 -3.089 1.00 0.21 C ATOM 765 C GLU A 69 2.013 -5.251 -4.113 1.00 0.19 C ATOM 766 O GLU A 69 2.608 -4.214 -3.829 1.00 0.22 O ATOM 767 CB GLU A 69 1.804 -7.263 -2.624 1.00 0.27 C ATOM 768 CG GLU A 69 3.108 -7.049 -1.882 1.00 0.28 C ATOM 769 CD GLU A 69 3.713 -8.346 -1.389 1.00 0.36 C ATOM 770 OE1 GLU A 69 2.987 -9.137 -0.750 1.00 0.43 O ATOM 771 OE2 GLU A 69 4.917 -8.574 -1.641 1.00 0.79 O ATOM 0 H GLU A 69 -0.476 -7.215 -3.531 1.00 0.22 H new ATOM 0 HA GLU A 69 1.014 -5.316 -2.223 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.112 -7.802 -1.977 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.989 -7.897 -3.491 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.818 -6.547 -2.539 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.935 -6.387 -1.034 1.00 0.28 H new ATOM 778 N GLU A 70 2.051 -5.808 -5.319 1.00 0.27 N ATOM 779 CA GLU A 70 2.813 -5.228 -6.416 1.00 0.29 C ATOM 780 C GLU A 70 2.443 -3.766 -6.602 1.00 0.27 C ATOM 781 O GLU A 70 3.275 -2.874 -6.448 1.00 0.28 O ATOM 782 CB GLU A 70 2.533 -5.997 -7.706 1.00 0.35 C ATOM 783 CG GLU A 70 3.338 -5.503 -8.896 1.00 0.42 C ATOM 784 CD GLU A 70 4.481 -6.432 -9.251 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.225 -6.836 -8.331 1.00 1.11 O ATOM 786 OE2 GLU A 70 4.634 -6.756 -10.448 1.00 1.27 O ATOM 0 H GLU A 70 1.558 -6.668 -5.561 1.00 0.27 H new ATOM 0 HA GLU A 70 3.874 -5.296 -6.178 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.750 -7.053 -7.544 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.471 -5.922 -7.940 1.00 0.35 H new ATOM 0 HG2 GLU A 70 2.679 -5.398 -9.758 1.00 0.42 H new ATOM 0 HG3 GLU A 70 3.735 -4.512 -8.676 1.00 0.42 H new ATOM 793 N THR A 71 1.180 -3.526 -6.941 1.00 0.27 N ATOM 794 CA THR A 71 0.703 -2.162 -7.149 1.00 0.27 C ATOM 795 C THR A 71 1.085 -1.281 -5.969 1.00 0.23 C ATOM 796 O THR A 71 1.660 -0.207 -6.147 1.00 0.28 O ATOM 797 CB THR A 71 -0.812 -2.127 -7.343 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.184 -2.816 -8.527 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.352 -0.710 -7.427 1.00 0.31 C ATOM 0 H THR A 71 0.474 -4.250 -7.077 1.00 0.27 H new ATOM 0 HA THR A 71 1.176 -1.782 -8.054 1.00 0.27 H new ATOM 0 HB THR A 71 -1.241 -2.615 -6.468 1.00 0.28 H new ATOM 0 HG1 THR A 71 -1.108 -3.782 -8.381 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.433 -0.740 -7.565 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.118 -0.176 -6.506 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.893 -0.195 -8.271 1.00 0.31 H new ATOM 807 N ALA A 72 0.778 -1.740 -4.756 1.00 0.16 N ATOM 808 CA ALA A 72 1.116 -0.977 -3.566 1.00 0.15 C ATOM 809 C ALA A 72 2.590 -0.593 -3.619 1.00 0.17 C ATOM 810 O ALA A 72 2.955 0.554 -3.367 1.00 0.23 O ATOM 811 CB ALA A 72 0.781 -1.759 -2.304 1.00 0.16 C ATOM 0 H ALA A 72 0.302 -2.625 -4.577 1.00 0.16 H new ATOM 0 HA ALA A 72 0.520 -0.065 -3.538 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.044 -1.166 -1.428 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.286 -1.981 -2.286 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.345 -2.691 -2.293 1.00 0.16 H new ATOM 817 N HIS A 73 3.429 -1.558 -3.997 1.00 0.17 N ATOM 818 CA HIS A 73 4.858 -1.300 -4.136 1.00 0.23 C ATOM 819 C HIS A 73 5.051 -0.128 -5.094 1.00 0.25 C ATOM 820 O HIS A 73 5.775 0.823 -4.801 1.00 0.32 O ATOM 821 CB HIS A 73 5.596 -2.535 -4.666 1.00 0.27 C ATOM 822 CG HIS A 73 6.043 -3.488 -3.602 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.207 -3.319 -2.882 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.484 -4.635 -3.145 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.348 -4.320 -2.033 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.317 -5.132 -2.170 1.00 0.31 N ATOM 0 H HIS A 73 3.146 -2.515 -4.210 1.00 0.17 H new ATOM 0 HA HIS A 73 5.273 -1.061 -3.157 1.00 0.23 H new ATOM 0 HB2 HIS A 73 4.943 -3.064 -5.360 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.467 -2.208 -5.234 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.858 -2.541 -2.989 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.558 -5.076 -3.483 1.00 0.28 H new ATOM 0 HE1 HIS A 73 8.168 -4.452 -1.343 1.00 0.35 H new ATOM 834 N LYS A 74 4.375 -0.206 -6.242 1.00 0.23 N ATOM 835 CA LYS A 74 4.438 0.838 -7.254 1.00 0.28 C ATOM 836 C LYS A 74 3.973 2.170 -6.686 1.00 0.31 C ATOM 837 O LYS A 74 4.591 3.209 -6.918 1.00 0.54 O ATOM 838 CB LYS A 74 3.573 0.452 -8.457 1.00 0.37 C ATOM 839 CG LYS A 74 4.228 -0.580 -9.358 1.00 0.58 C ATOM 840 CD LYS A 74 3.533 -1.929 -9.284 1.00 0.64 C ATOM 841 CE LYS A 74 2.728 -2.214 -10.543 1.00 1.29 C ATOM 842 NZ LYS A 74 3.588 -2.726 -11.645 1.00 1.78 N ATOM 0 H LYS A 74 3.774 -0.991 -6.491 1.00 0.23 H new ATOM 0 HA LYS A 74 5.474 0.944 -7.575 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.620 0.061 -8.101 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.353 1.346 -9.040 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.215 -0.222 -10.387 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.274 -0.696 -9.075 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.275 -2.714 -9.141 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.873 -1.952 -8.417 1.00 0.64 H new ATOM 0 HE2 LYS A 74 1.950 -2.944 -10.320 1.00 1.29 H new ATOM 0 HE3 LYS A 74 2.226 -1.303 -10.867 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 3.003 -2.908 -12.486 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 4.315 -2.019 -11.876 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 4.048 -3.609 -11.345 1.00 1.78 H new ATOM 856 N VAL A 75 2.881 2.128 -5.938 1.00 0.21 N ATOM 857 CA VAL A 75 2.328 3.327 -5.330 1.00 0.21 C ATOM 858 C VAL A 75 3.290 3.893 -4.295 1.00 0.21 C ATOM 859 O VAL A 75 3.729 5.037 -4.403 1.00 0.29 O ATOM 860 CB VAL A 75 0.972 3.038 -4.675 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.366 4.308 -4.097 1.00 0.24 C ATOM 862 CG2 VAL A 75 0.050 2.406 -5.698 1.00 0.21 C ATOM 0 H VAL A 75 2.360 1.274 -5.738 1.00 0.21 H new ATOM 0 HA VAL A 75 2.181 4.063 -6.120 1.00 0.21 H new ATOM 0 HB VAL A 75 1.112 2.343 -3.847 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.595 4.076 -3.638 1.00 0.24 H new ATOM 0 HG12 VAL A 75 1.037 4.721 -3.344 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.221 5.037 -4.894 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.916 2.198 -5.238 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.087 3.090 -6.536 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.489 1.475 -6.057 1.00 0.21 H new ATOM 872 N ALA A 76 3.615 3.085 -3.292 1.00 0.14 N ATOM 873 CA ALA A 76 4.531 3.509 -2.242 1.00 0.16 C ATOM 874 C ALA A 76 5.761 4.174 -2.834 1.00 0.19 C ATOM 875 O ALA A 76 6.155 5.263 -2.418 1.00 0.24 O ATOM 876 CB ALA A 76 4.924 2.329 -1.376 1.00 0.16 C ATOM 0 H ALA A 76 3.258 2.135 -3.185 1.00 0.14 H new ATOM 0 HA ALA A 76 4.020 4.241 -1.617 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.609 2.662 -0.596 1.00 0.16 H new ATOM 0 HB2 ALA A 76 4.032 1.901 -0.918 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.414 1.574 -1.991 1.00 0.16 H new ATOM 882 N TRP A 77 6.346 3.520 -3.824 1.00 0.18 N ATOM 883 CA TRP A 77 7.511 4.067 -4.492 1.00 0.23 C ATOM 884 C TRP A 77 7.159 5.427 -5.081 1.00 0.26 C ATOM 885 O TRP A 77 7.923 6.380 -4.964 1.00 0.30 O ATOM 886 CB TRP A 77 8.005 3.122 -5.581 1.00 0.26 C ATOM 887 CG TRP A 77 9.081 2.198 -5.111 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.974 0.853 -4.957 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.418 2.543 -4.727 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.162 0.328 -4.509 1.00 0.32 N ATOM 891 CE2 TRP A 77 11.065 1.347 -4.359 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.132 3.742 -4.661 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.390 1.318 -3.932 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.447 3.712 -4.236 1.00 0.54 C ATOM 895 CH2 TRP A 77 13.064 2.508 -3.877 1.00 0.50 C ATOM 0 H TRP A 77 6.035 2.616 -4.180 1.00 0.18 H new ATOM 0 HA TRP A 77 8.316 4.185 -3.766 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.165 2.534 -5.952 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.379 3.708 -6.420 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.082 0.278 -5.158 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.342 -0.658 -4.319 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.665 4.676 -4.937 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.868 0.390 -3.654 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 13.008 4.633 -4.180 1.00 0.54 H new ATOM 0 HH2 TRP A 77 14.093 2.518 -3.550 1.00 0.50 H new ATOM 906 N ALA A 78 5.979 5.514 -5.697 1.00 0.24 N ATOM 907 CA ALA A 78 5.516 6.769 -6.280 1.00 0.27 C ATOM 908 C ALA A 78 5.601 7.890 -5.249 1.00 0.29 C ATOM 909 O ALA A 78 6.111 8.973 -5.537 1.00 0.39 O ATOM 910 CB ALA A 78 4.093 6.626 -6.804 1.00 0.27 C ATOM 0 H ALA A 78 5.331 4.733 -5.804 1.00 0.24 H new ATOM 0 HA ALA A 78 6.162 7.021 -7.121 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.767 7.573 -7.235 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.063 5.850 -7.569 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.429 6.353 -5.984 1.00 0.27 H new ATOM 916 N ALA A 79 5.135 7.608 -4.033 1.00 0.24 N ATOM 917 CA ALA A 79 5.195 8.572 -2.950 1.00 0.24 C ATOM 918 C ALA A 79 6.651 8.853 -2.631 1.00 0.25 C ATOM 919 O ALA A 79 7.058 10.002 -2.461 1.00 0.32 O ATOM 920 CB ALA A 79 4.463 8.038 -1.728 1.00 0.23 C ATOM 0 H ALA A 79 4.712 6.715 -3.779 1.00 0.24 H new ATOM 0 HA ALA A 79 4.706 9.499 -3.249 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.516 8.771 -0.923 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.419 7.852 -1.982 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.929 7.108 -1.403 1.00 0.23 H new ATOM 926 N VAL A 80 7.435 7.782 -2.577 1.00 0.21 N ATOM 927 CA VAL A 80 8.849 7.885 -2.308 1.00 0.22 C ATOM 928 C VAL A 80 9.528 8.751 -3.369 1.00 0.26 C ATOM 929 O VAL A 80 10.219 9.706 -3.041 1.00 0.31 O ATOM 930 CB VAL A 80 9.503 6.492 -2.251 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.005 6.621 -2.134 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.958 5.706 -1.072 1.00 0.20 C ATOM 0 H VAL A 80 7.103 6.828 -2.719 1.00 0.21 H new ATOM 0 HA VAL A 80 8.977 8.358 -1.334 1.00 0.22 H new ATOM 0 HB VAL A 80 9.267 5.960 -3.172 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.453 5.628 -2.095 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.392 7.160 -2.998 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.253 7.168 -1.224 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.428 4.723 -1.042 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.175 6.240 -0.147 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.880 5.590 -1.179 1.00 0.20 H new ATOM 942 N LYS A 81 9.318 8.422 -4.642 1.00 0.25 N ATOM 943 CA LYS A 81 9.908 9.189 -5.738 1.00 0.31 C ATOM 944 C LYS A 81 9.414 10.637 -5.734 1.00 0.40 C ATOM 945 O LYS A 81 10.009 11.504 -6.375 1.00 0.66 O ATOM 946 CB LYS A 81 9.570 8.540 -7.080 1.00 0.36 C ATOM 947 CG LYS A 81 10.250 7.199 -7.298 1.00 0.45 C ATOM 948 CD LYS A 81 9.407 6.284 -8.172 1.00 0.73 C ATOM 949 CE LYS A 81 9.975 4.875 -8.205 1.00 0.68 C ATOM 950 NZ LYS A 81 9.833 4.247 -9.547 1.00 1.55 N ATOM 0 H LYS A 81 8.746 7.632 -4.940 1.00 0.25 H new ATOM 0 HA LYS A 81 10.989 9.192 -5.595 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.490 8.405 -7.147 1.00 0.36 H new ATOM 0 HB3 LYS A 81 9.857 9.218 -7.884 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.223 7.354 -7.764 1.00 0.45 H new ATOM 0 HG3 LYS A 81 10.430 6.720 -6.336 1.00 0.45 H new ATOM 0 HD2 LYS A 81 8.385 6.258 -7.795 1.00 0.73 H new ATOM 0 HD3 LYS A 81 9.363 6.684 -9.185 1.00 0.73 H new ATOM 0 HE2 LYS A 81 11.029 4.902 -7.927 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.466 4.261 -7.462 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.233 3.287 -9.525 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 8.826 4.197 -9.802 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 10.341 4.818 -10.253 1.00 1.55 H new ATOM 964 N HIS A 82 8.330 10.893 -5.008 1.00 0.32 N ATOM 965 CA HIS A 82 7.766 12.235 -4.920 1.00 0.37 C ATOM 966 C HIS A 82 8.491 13.051 -3.855 1.00 0.61 C ATOM 967 O HIS A 82 8.884 14.193 -4.087 1.00 1.20 O ATOM 968 CB HIS A 82 6.274 12.156 -4.589 1.00 0.54 C ATOM 969 CG HIS A 82 5.522 13.415 -4.891 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.366 13.440 -5.640 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.764 14.701 -4.537 1.00 1.16 C ATOM 972 CE1 HIS A 82 3.927 14.681 -5.737 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.758 15.467 -5.075 1.00 1.00 N ATOM 0 H HIS A 82 7.824 10.188 -4.472 1.00 0.32 H new ATOM 0 HA HIS A 82 7.893 12.728 -5.884 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.829 11.334 -5.151 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.158 11.919 -3.531 1.00 0.54 H new ATOM 0 HD2 HIS A 82 6.593 15.057 -3.943 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.041 14.999 -6.266 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.667 16.478 -4.979 1.00 1.00 H new ATOM 981 N GLU A 83 8.657 12.447 -2.687 1.00 0.36 N ATOM 982 CA GLU A 83 9.328 13.095 -1.564 1.00 0.48 C ATOM 983 C GLU A 83 10.799 12.706 -1.499 1.00 0.45 C ATOM 984 O GLU A 83 11.566 13.279 -0.730 1.00 0.86 O ATOM 985 CB GLU A 83 8.630 12.714 -0.259 1.00 0.65 C ATOM 986 CG GLU A 83 7.154 12.394 -0.442 1.00 0.70 C ATOM 987 CD GLU A 83 6.292 12.874 0.710 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.663 13.879 1.352 1.00 1.34 O ATOM 989 OE2 GLU A 83 5.245 12.245 0.969 1.00 1.20 O ATOM 0 H GLU A 83 8.333 11.500 -2.489 1.00 0.36 H new ATOM 0 HA GLU A 83 9.272 14.174 -1.709 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.132 11.849 0.175 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.732 13.533 0.453 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.801 12.851 -1.366 1.00 0.70 H new ATOM 0 HG3 GLU A 83 7.033 11.316 -0.553 1.00 0.70 H new ATOM 996 N TYR A 84 11.174 11.709 -2.289 1.00 0.32 N ATOM 997 CA TYR A 84 12.547 11.214 -2.311 1.00 0.35 C ATOM 998 C TYR A 84 13.045 10.993 -3.739 1.00 0.39 C ATOM 999 O TYR A 84 12.281 10.634 -4.633 1.00 0.45 O ATOM 1000 CB TYR A 84 12.649 9.922 -1.494 1.00 0.30 C ATOM 1001 CG TYR A 84 12.652 10.179 -0.006 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.468 10.410 0.679 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.841 10.230 0.708 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.468 10.678 2.035 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.846 10.504 2.061 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.660 10.726 2.718 1.00 0.29 C ATOM 1007 OH TYR A 84 12.669 11.011 4.062 1.00 0.36 O ATOM 0 H TYR A 84 10.544 11.224 -2.927 1.00 0.32 H new ATOM 0 HA TYR A 84 13.187 11.972 -1.860 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.813 9.270 -1.745 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.561 9.392 -1.770 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.530 10.380 0.144 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.776 10.053 0.198 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.537 10.849 2.555 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.780 10.544 2.602 1.00 0.36 H new ATOM 0 HH TYR A 84 13.592 11.005 4.392 1.00 0.36 H new ATOM 1017 N ALA A 85 14.343 11.216 -3.933 1.00 0.44 N ATOM 1018 CA ALA A 85 14.974 11.050 -5.239 1.00 0.51 C ATOM 1019 C ALA A 85 16.142 10.070 -5.176 1.00 0.64 C ATOM 1020 O ALA A 85 16.863 10.022 -4.179 1.00 0.68 O ATOM 1021 CB ALA A 85 15.455 12.397 -5.759 1.00 0.52 C ATOM 0 H ALA A 85 14.982 11.514 -3.196 1.00 0.44 H new ATOM 0 HA ALA A 85 14.229 10.641 -5.921 1.00 0.51 H new ATOM 0 HB1 ALA A 85 15.925 12.264 -6.734 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.606 13.074 -5.854 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.179 12.819 -5.062 1.00 0.52 H new ATOM 1027 N LYS A 86 16.359 9.325 -6.258 1.00 0.80 N ATOM 1028 CA LYS A 86 17.480 8.392 -6.317 1.00 1.00 C ATOM 1029 C LYS A 86 18.704 9.120 -6.855 1.00 1.41 C ATOM 1030 O LYS A 86 18.645 9.736 -7.919 1.00 1.94 O ATOM 1031 CB LYS A 86 17.159 7.186 -7.207 1.00 1.31 C ATOM 1032 CG LYS A 86 18.038 5.976 -6.927 1.00 1.31 C ATOM 1033 CD LYS A 86 17.618 4.778 -7.762 1.00 1.52 C ATOM 1034 CE LYS A 86 18.519 4.602 -8.973 1.00 2.11 C ATOM 1035 NZ LYS A 86 17.743 4.296 -10.208 1.00 3.09 N ATOM 0 H LYS A 86 15.780 9.349 -7.097 1.00 0.80 H new ATOM 0 HA LYS A 86 17.675 8.020 -5.311 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.115 6.907 -7.066 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.273 7.475 -8.252 1.00 1.31 H new ATOM 0 HG2 LYS A 86 19.078 6.223 -7.140 1.00 1.31 H new ATOM 0 HG3 LYS A 86 17.982 5.721 -5.869 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.649 3.877 -7.149 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.586 4.905 -8.090 1.00 1.52 H new ATOM 0 HE2 LYS A 86 19.101 5.511 -9.127 1.00 2.11 H new ATOM 0 HE3 LYS A 86 19.229 3.797 -8.782 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 18.396 4.184 -11.010 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 17.207 3.415 -10.072 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 17.083 5.075 -10.406 1.00 3.09 H new ATOM 1049 N GLY A 87 19.810 9.061 -6.123 1.00 1.29 N ATOM 1050 CA GLY A 87 21.011 9.741 -6.570 1.00 1.77 C ATOM 1051 C GLY A 87 21.710 8.974 -7.667 1.00 2.25 C ATOM 1052 O GLY A 87 21.134 8.045 -8.231 1.00 2.39 O ATOM 0 H GLY A 87 19.897 8.561 -5.238 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.753 10.737 -6.930 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.690 9.872 -5.728 1.00 1.77 H new ATOM 1056 N ASP A 88 22.941 9.356 -7.990 1.00 2.65 N ATOM 1057 CA ASP A 88 23.690 8.684 -9.044 1.00 3.15 C ATOM 1058 C ASP A 88 24.047 7.244 -8.671 1.00 2.99 C ATOM 1059 O ASP A 88 25.051 6.711 -9.141 1.00 3.40 O ATOM 1060 CB ASP A 88 24.966 9.465 -9.365 1.00 3.64 C ATOM 1061 CG ASP A 88 25.743 9.847 -8.120 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.389 10.864 -7.487 1.00 4.30 O ATOM 1063 OD2 ASP A 88 26.709 9.132 -7.779 1.00 4.11 O ATOM 0 H ASP A 88 23.439 10.124 -7.539 1.00 2.65 H new ATOM 0 HA ASP A 88 23.047 8.649 -9.924 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.602 8.864 -10.016 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.706 10.368 -9.918 1.00 3.64 H new ATOM 1068 N ASP A 89 23.214 6.603 -7.852 1.00 2.50 N ATOM 1069 CA ASP A 89 23.434 5.225 -7.453 1.00 2.33 C ATOM 1070 C ASP A 89 22.079 4.561 -7.244 1.00 1.98 C ATOM 1071 O ASP A 89 21.069 5.040 -7.758 1.00 1.80 O ATOM 1072 CB ASP A 89 24.272 5.159 -6.170 1.00 2.17 C ATOM 1073 CG ASP A 89 25.390 6.185 -6.152 1.00 2.86 C ATOM 1074 OD1 ASP A 89 25.083 7.395 -6.127 1.00 3.11 O ATOM 1075 OD2 ASP A 89 26.569 5.776 -6.163 1.00 3.51 O ATOM 0 H ASP A 89 22.376 7.025 -7.452 1.00 2.50 H new ATOM 0 HA ASP A 89 23.986 4.700 -8.233 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.624 5.318 -5.308 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.698 4.161 -6.069 1.00 2.17 H new ATOM 1080 N ASP A 90 22.042 3.474 -6.489 1.00 2.01 N ATOM 1081 CA ASP A 90 20.782 2.790 -6.234 1.00 1.83 C ATOM 1082 C ASP A 90 20.250 3.151 -4.855 1.00 1.46 C ATOM 1083 O ASP A 90 19.685 2.317 -4.155 1.00 1.56 O ATOM 1084 CB ASP A 90 20.950 1.276 -6.373 1.00 2.05 C ATOM 1085 CG ASP A 90 20.252 0.729 -7.601 1.00 2.47 C ATOM 1086 OD1 ASP A 90 20.717 1.010 -8.725 1.00 2.68 O ATOM 1087 OD2 ASP A 90 19.237 0.019 -7.439 1.00 2.98 O ATOM 0 H ASP A 90 22.858 3.050 -6.047 1.00 2.01 H new ATOM 0 HA ASP A 90 20.056 3.118 -6.978 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.012 1.034 -6.423 1.00 2.05 H new ATOM 0 HB3 ASP A 90 20.553 0.786 -5.484 1.00 2.05 H new ATOM 1092 N LYS A 91 20.427 4.413 -4.488 1.00 1.26 N ATOM 1093 CA LYS A 91 19.960 4.922 -3.209 1.00 0.94 C ATOM 1094 C LYS A 91 19.147 6.186 -3.419 1.00 0.97 C ATOM 1095 O LYS A 91 19.242 6.821 -4.470 1.00 1.41 O ATOM 1096 CB LYS A 91 21.144 5.207 -2.300 1.00 1.05 C ATOM 1097 CG LYS A 91 21.512 4.036 -1.413 1.00 0.97 C ATOM 1098 CD LYS A 91 22.693 4.361 -0.513 1.00 1.26 C ATOM 1099 CE LYS A 91 23.543 3.128 -0.249 1.00 1.48 C ATOM 1100 NZ LYS A 91 24.352 3.269 0.993 1.00 2.02 N ATOM 0 H LYS A 91 20.897 5.109 -5.067 1.00 1.26 H new ATOM 0 HA LYS A 91 19.327 4.170 -2.738 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.006 5.477 -2.911 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.914 6.070 -1.675 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.654 3.759 -0.801 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.753 3.172 -2.032 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.305 5.134 -0.978 1.00 1.26 H new ATOM 0 HD3 LYS A 91 22.332 4.765 0.433 1.00 1.26 H new ATOM 0 HE2 LYS A 91 22.898 2.253 -0.165 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.206 2.955 -1.097 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 24.918 2.408 1.138 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 24.986 4.089 0.903 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 23.719 3.408 1.806 1.00 2.02 H new ATOM 1114 N TRP A 92 18.336 6.550 -2.433 1.00 0.52 N ATOM 1115 CA TRP A 92 17.500 7.739 -2.557 1.00 0.45 C ATOM 1116 C TRP A 92 17.669 8.708 -1.386 1.00 0.43 C ATOM 1117 O TRP A 92 18.131 8.339 -0.308 1.00 0.52 O ATOM 1118 CB TRP A 92 16.027 7.339 -2.690 1.00 0.42 C ATOM 1119 CG TRP A 92 15.790 6.280 -3.723 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.283 5.008 -3.715 1.00 0.60 C ATOM 1121 CD2 TRP A 92 15.004 6.398 -4.915 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.852 4.327 -4.828 1.00 0.72 N ATOM 1123 CE2 TRP A 92 15.065 5.158 -5.580 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.253 7.431 -5.485 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.406 4.925 -6.784 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.601 7.197 -6.681 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.680 5.953 -7.318 1.00 0.75 C ATOM 0 H TRP A 92 18.239 6.048 -1.551 1.00 0.52 H new ATOM 0 HA TRP A 92 17.827 8.260 -3.457 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.666 6.982 -1.725 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.440 8.222 -2.944 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.919 4.596 -2.946 1.00 0.60 H new ATOM 0 HE1 TRP A 92 16.081 3.360 -5.057 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.184 8.393 -5.000 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.466 3.967 -7.278 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 13.020 7.988 -7.132 1.00 0.62 H new ATOM 0 HH2 TRP A 92 13.157 5.802 -8.251 1.00 0.75 H new ATOM 1138 N HIS A 93 17.263 9.956 -1.626 1.00 0.40 N ATOM 1139 CA HIS A 93 17.326 11.020 -0.626 1.00 0.48 C ATOM 1140 C HIS A 93 16.070 11.883 -0.735 1.00 0.48 C ATOM 1141 O HIS A 93 15.553 12.086 -1.831 1.00 0.46 O ATOM 1142 CB HIS A 93 18.578 11.876 -0.827 1.00 0.62 C ATOM 1143 CG HIS A 93 18.727 12.401 -2.222 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.727 13.747 -2.524 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.882 11.753 -3.402 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.877 13.904 -3.827 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.973 12.710 -4.382 1.00 0.95 N ATOM 0 H HIS A 93 16.880 10.257 -2.522 1.00 0.40 H new ATOM 0 HA HIS A 93 17.379 10.576 0.368 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.549 12.716 -0.133 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.458 11.284 -0.575 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.926 10.683 -3.545 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.915 14.848 -4.349 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.095 12.528 -5.378 1.00 0.95 H new ATOM 1155 N LYS A 94 15.555 12.362 0.395 1.00 0.49 N ATOM 1156 CA LYS A 94 14.330 13.160 0.372 1.00 0.48 C ATOM 1157 C LYS A 94 14.451 14.400 -0.487 1.00 0.49 C ATOM 1158 O LYS A 94 15.298 15.264 -0.259 1.00 0.51 O ATOM 1159 CB LYS A 94 13.873 13.573 1.768 1.00 0.58 C ATOM 1160 CG LYS A 94 12.379 13.866 1.813 1.00 0.57 C ATOM 1161 CD LYS A 94 11.938 14.354 3.184 1.00 0.75 C ATOM 1162 CE LYS A 94 10.421 14.370 3.306 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.943 15.508 4.140 1.00 0.93 N ATOM 0 H LYS A 94 15.957 12.216 1.321 1.00 0.49 H new ATOM 0 HA LYS A 94 13.581 12.501 -0.068 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.109 12.779 2.477 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.426 14.457 2.084 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.134 14.619 1.064 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.824 12.965 1.553 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.360 13.709 3.955 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.329 15.356 3.358 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.978 14.437 2.313 1.00 0.86 H new ATOM 0 HE3 LYS A 94 10.082 13.431 3.744 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.905 15.483 4.199 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.346 15.431 5.096 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 10.244 16.405 3.709 1.00 0.93 H new ATOM 1177 N LYS A 95 13.559 14.484 -1.459 1.00 0.52 N ATOM 1178 CA LYS A 95 13.493 15.611 -2.353 1.00 0.58 C ATOM 1179 C LYS A 95 12.754 16.760 -1.672 1.00 0.68 C ATOM 1180 O LYS A 95 13.368 17.674 -1.123 1.00 0.93 O ATOM 1181 CB LYS A 95 12.786 15.209 -3.639 1.00 0.56 C ATOM 1182 CG LYS A 95 13.720 14.636 -4.686 1.00 0.56 C ATOM 1183 CD LYS A 95 14.318 15.728 -5.555 1.00 0.65 C ATOM 1184 CE LYS A 95 13.653 15.779 -6.921 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.436 16.599 -7.886 1.00 1.87 N ATOM 0 H LYS A 95 12.860 13.765 -1.645 1.00 0.52 H new ATOM 0 HA LYS A 95 14.502 15.940 -2.601 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.017 14.472 -3.407 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.278 16.080 -4.053 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.520 14.080 -4.197 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.176 13.928 -5.312 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.206 16.692 -5.058 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.387 15.554 -5.676 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.543 14.767 -7.310 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.650 16.193 -6.822 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.951 16.610 -8.806 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.520 17.572 -7.527 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.385 16.189 -8.000 1.00 1.87 H new ATOM 1199 N SER A 96 11.426 16.694 -1.709 1.00 0.74 N ATOM 1200 CA SER A 96 10.586 17.716 -1.095 1.00 0.87 C ATOM 1201 C SER A 96 10.199 17.322 0.325 1.00 0.86 C ATOM 1202 O SER A 96 10.660 16.259 0.792 1.00 1.19 O ATOM 1203 CB SER A 96 9.329 17.946 -1.934 1.00 1.27 C ATOM 1204 OG SER A 96 9.178 19.317 -2.257 1.00 1.84 O ATOM 1205 OXT SER A 96 9.437 18.080 0.963 1.00 1.65 O ATOM 0 H SER A 96 10.908 15.940 -2.160 1.00 0.74 H new ATOM 0 HA SER A 96 11.159 18.642 -1.052 1.00 0.87 H new ATOM 0 HB2 SER A 96 9.386 17.357 -2.850 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.453 17.599 -1.386 1.00 1.27 H new ATOM 0 HG SER A 96 8.368 19.439 -2.795 1.00 1.84 H new TER 1211 SER A 96