USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=18 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= 0.79 USER MOD Set 1.2: A 67 SER OG : rot -96:sc= 0.907 USER MOD Set 1.3: A 71 THR OG1 : rot 143:sc= 0.739 USER MOD Set 1.4: A 74 LYS NZ :NH3+ -168:sc= -0.621 (180deg=-0.803) USER MOD Set 2.1: A 40 HIS : no HD1:sc= -0.602 K(o=-0.75,f=0.58) USER MOD Set 2.2: A 94 LYS NZ :NH3+ -151:sc= -0.151 (180deg=0) USER MOD Set 3.1: A 23 TYR OH : rot -132:sc= -1.83 USER MOD Set 3.2: A 45 TYR OH : rot 151:sc= 0.915 USER MOD Set 3.3: A 73 HIS : no HE2:sc= -3.75 K(o=-4.7,f=-2.7) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.535 USER MOD Single : A 26 LYS NZ :NH3+ -106:sc= 0.199 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -137:sc= 1.27 (180deg=-0.326) USER MOD Single : A 35 HIS : no HD1:sc=-0.00168 X(o=-0.0017,f=-0.084) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -1.2 K(o=-1.2,f=-8.8!) USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= -0.0213 (180deg=-0.172) USER MOD Single : A 50 ASN : amide:sc= -0.515 K(o=-0.52,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) 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 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.28 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= -2.7 K(o=-2.7,f=-1.9) 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 1.593 -5.982 4.381 1.00 0.68 N ATOM 2 CA PRO A 22 2.949 -6.522 4.454 1.00 0.81 C ATOM 3 C PRO A 22 3.844 -5.665 5.341 1.00 0.62 C ATOM 4 O PRO A 22 4.903 -6.106 5.791 1.00 0.76 O ATOM 5 CB PRO A 22 3.444 -6.478 2.998 1.00 0.95 C ATOM 6 CG PRO A 22 2.244 -6.151 2.181 1.00 0.89 C ATOM 7 CD PRO A 22 1.333 -5.375 3.078 1.00 0.64 C ATOM 0 HA PRO A 22 2.969 -7.523 4.886 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.223 -5.726 2.871 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.873 -7.435 2.700 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.518 -5.566 1.303 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.758 -7.058 1.821 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.565 -4.310 3.071 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.288 -5.475 2.783 1.00 0.64 H new ATOM 15 N TYR A 23 3.406 -4.433 5.585 1.00 0.49 N ATOM 16 CA TYR A 23 4.153 -3.500 6.415 1.00 0.51 C ATOM 17 C TYR A 23 3.361 -3.139 7.667 1.00 0.77 C ATOM 18 O TYR A 23 2.142 -2.978 7.613 1.00 1.47 O ATOM 19 CB TYR A 23 4.478 -2.245 5.612 1.00 0.50 C ATOM 20 CG TYR A 23 5.139 -2.552 4.291 1.00 0.32 C ATOM 21 CD1 TYR A 23 5.989 -3.641 4.165 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.908 -1.763 3.173 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.593 -3.937 2.964 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.508 -2.054 1.963 1.00 0.49 C ATOM 25 CZ TYR A 23 6.350 -3.143 1.864 1.00 0.32 C ATOM 26 OH TYR A 23 6.949 -3.436 0.660 1.00 0.58 O ATOM 0 H TYR A 23 2.532 -4.058 5.216 1.00 0.49 H new ATOM 0 HA TYR A 23 5.083 -3.975 6.728 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.560 -1.686 5.432 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.133 -1.602 6.200 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.180 -4.267 5.024 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.250 -0.910 3.250 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.254 -4.787 2.884 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.319 -1.433 1.100 1.00 0.49 H new ATOM 0 HH TYR A 23 7.344 -2.621 0.284 1.00 0.58 H new ATOM 36 N LYS A 24 4.051 -3.034 8.796 1.00 0.58 N ATOM 37 CA LYS A 24 3.394 -2.715 10.055 1.00 0.74 C ATOM 38 C LYS A 24 3.860 -1.379 10.625 1.00 0.46 C ATOM 39 O LYS A 24 3.042 -0.577 11.077 1.00 0.48 O ATOM 40 CB LYS A 24 3.636 -3.837 11.065 1.00 1.13 C ATOM 41 CG LYS A 24 2.365 -4.399 11.689 1.00 1.69 C ATOM 42 CD LYS A 24 1.293 -4.696 10.646 1.00 2.10 C ATOM 43 CE LYS A 24 0.019 -3.911 10.917 1.00 2.94 C ATOM 44 NZ LYS A 24 -1.124 -4.808 11.253 1.00 3.49 N ATOM 0 H LYS A 24 5.060 -3.165 8.865 1.00 0.58 H new ATOM 0 HA LYS A 24 2.326 -2.625 9.857 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.173 -4.646 10.571 1.00 1.13 H new ATOM 0 HB3 LYS A 24 4.283 -3.463 11.859 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.603 -5.313 12.233 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.974 -3.688 12.416 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.670 -4.448 9.654 1.00 2.10 H new ATOM 0 HD3 LYS A 24 1.071 -5.763 10.645 1.00 2.10 H new ATOM 0 HE2 LYS A 24 0.189 -3.215 11.739 1.00 2.94 H new ATOM 0 HE3 LYS A 24 -0.233 -3.314 10.041 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -1.974 -4.236 11.431 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.303 -5.455 10.459 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -0.894 -5.360 12.104 1.00 3.49 H new ATOM 58 N THR A 25 5.167 -1.131 10.602 1.00 0.51 N ATOM 59 CA THR A 25 5.707 0.122 11.119 1.00 0.54 C ATOM 60 C THR A 25 6.566 0.822 10.065 1.00 0.71 C ATOM 61 O THR A 25 6.310 1.971 9.703 1.00 1.50 O ATOM 62 CB THR A 25 6.526 -0.137 12.382 1.00 0.71 C ATOM 63 OG1 THR A 25 7.777 -0.721 12.061 1.00 0.98 O ATOM 64 CG2 THR A 25 5.826 -1.054 13.362 1.00 0.57 C ATOM 0 H THR A 25 5.866 -1.776 10.234 1.00 0.51 H new ATOM 0 HA THR A 25 4.872 0.777 11.368 1.00 0.54 H new ATOM 0 HB THR A 25 6.660 0.839 12.849 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.286 -0.877 12.884 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.457 -1.200 14.238 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.880 -0.607 13.667 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.636 -2.017 12.887 1.00 0.57 H new ATOM 72 N LYS A 26 7.581 0.112 9.579 1.00 0.34 N ATOM 73 CA LYS A 26 8.487 0.642 8.562 1.00 0.34 C ATOM 74 C LYS A 26 9.559 -0.384 8.221 1.00 0.39 C ATOM 75 O LYS A 26 9.814 -0.671 7.052 1.00 0.42 O ATOM 76 CB LYS A 26 9.145 1.941 9.037 1.00 0.42 C ATOM 77 CG LYS A 26 8.732 3.155 8.228 1.00 0.66 C ATOM 78 CD LYS A 26 8.962 4.440 9.003 1.00 0.83 C ATOM 79 CE LYS A 26 10.435 4.660 9.308 1.00 0.99 C ATOM 80 NZ LYS A 26 10.718 6.070 9.693 1.00 1.34 N ATOM 0 H LYS A 26 7.798 -0.839 9.876 1.00 0.34 H new ATOM 0 HA LYS A 26 7.900 0.857 7.669 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.890 2.107 10.084 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.228 1.831 8.986 1.00 0.42 H new ATOM 0 HG2 LYS A 26 9.298 3.183 7.297 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.679 3.074 7.959 1.00 0.66 H new ATOM 0 HD2 LYS A 26 8.580 5.284 8.429 1.00 0.83 H new ATOM 0 HD3 LYS A 26 8.399 4.408 9.936 1.00 0.83 H new ATOM 0 HE2 LYS A 26 10.742 3.995 10.115 1.00 0.99 H new ATOM 0 HE3 LYS A 26 11.030 4.396 8.434 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 11.200 6.554 8.909 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 9.824 6.558 9.904 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 11.327 6.084 10.536 1.00 1.34 H new ATOM 94 N SER A 27 10.184 -0.935 9.255 1.00 0.45 N ATOM 95 CA SER A 27 11.231 -1.934 9.080 1.00 0.54 C ATOM 96 C SER A 27 10.735 -3.111 8.245 1.00 0.50 C ATOM 97 O SER A 27 11.526 -3.806 7.608 1.00 0.52 O ATOM 98 CB SER A 27 11.714 -2.427 10.443 1.00 0.66 C ATOM 99 OG SER A 27 11.760 -1.367 11.382 1.00 1.66 O ATOM 0 H SER A 27 9.982 -0.705 10.228 1.00 0.45 H new ATOM 0 HA SER A 27 12.061 -1.468 8.549 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.049 -3.210 10.806 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.704 -2.871 10.342 1.00 0.66 H new ATOM 0 HG SER A 27 12.070 -1.709 12.246 1.00 1.66 H new ATOM 105 N ASP A 28 9.421 -3.332 8.250 1.00 0.49 N ATOM 106 CA ASP A 28 8.829 -4.429 7.488 1.00 0.49 C ATOM 107 C ASP A 28 9.031 -4.234 5.989 1.00 0.48 C ATOM 108 O ASP A 28 8.879 -5.174 5.209 1.00 0.66 O ATOM 109 CB ASP A 28 7.335 -4.550 7.792 1.00 0.50 C ATOM 110 CG ASP A 28 7.049 -5.512 8.931 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.814 -5.505 9.919 1.00 1.87 O ATOM 112 OD2 ASP A 28 6.063 -6.272 8.833 1.00 1.58 O ATOM 0 H ASP A 28 8.749 -2.768 8.771 1.00 0.49 H new ATOM 0 HA ASP A 28 9.333 -5.347 7.789 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.938 -3.566 8.043 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.812 -4.886 6.897 1.00 0.50 H new ATOM 117 N LEU A 29 9.369 -3.011 5.586 1.00 0.42 N ATOM 118 CA LEU A 29 9.581 -2.708 4.176 1.00 0.42 C ATOM 119 C LEU A 29 10.638 -3.622 3.566 1.00 0.51 C ATOM 120 O LEU A 29 11.392 -4.280 4.283 1.00 0.59 O ATOM 121 CB LEU A 29 9.986 -1.246 4.004 1.00 0.40 C ATOM 122 CG LEU A 29 8.882 -0.237 4.317 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.438 1.174 4.335 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.749 -0.350 3.310 1.00 0.34 C ATOM 0 H LEU A 29 9.501 -2.218 6.214 1.00 0.42 H new ATOM 0 HA LEU A 29 8.642 -2.882 3.651 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.840 -1.041 4.649 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.318 -1.094 2.977 1.00 0.40 H new ATOM 0 HG LEU A 29 8.484 -0.463 5.306 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.637 1.878 4.560 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.212 1.250 5.098 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.865 1.409 3.360 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.974 0.377 3.551 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.132 -0.154 2.308 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.328 -1.355 3.347 1.00 0.34 H new ATOM 136 N PRO A 30 10.695 -3.685 2.225 1.00 0.50 N ATOM 137 CA PRO A 30 11.648 -4.533 1.507 1.00 0.55 C ATOM 138 C PRO A 30 13.091 -4.097 1.705 1.00 0.57 C ATOM 139 O PRO A 30 13.401 -2.906 1.693 1.00 0.98 O ATOM 140 CB PRO A 30 11.242 -4.367 0.036 1.00 0.53 C ATOM 141 CG PRO A 30 9.872 -3.802 0.068 1.00 0.58 C ATOM 142 CD PRO A 30 9.824 -2.950 1.297 1.00 0.48 C ATOM 0 HA PRO A 30 11.613 -5.562 1.864 1.00 0.55 H new ATOM 0 HB2 PRO A 30 11.929 -3.703 -0.489 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.261 -5.323 -0.487 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.668 -3.213 -0.827 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.122 -4.592 0.108 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.192 -1.942 1.107 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.810 -2.852 1.684 1.00 0.48 H new ATOM 150 N GLU A 31 13.973 -5.072 1.883 1.00 0.57 N ATOM 151 CA GLU A 31 15.388 -4.788 2.078 1.00 0.53 C ATOM 152 C GLU A 31 15.907 -3.870 0.972 1.00 0.32 C ATOM 153 O GLU A 31 16.616 -2.910 1.244 1.00 0.55 O ATOM 154 CB GLU A 31 16.196 -6.087 2.125 1.00 0.67 C ATOM 155 CG GLU A 31 16.008 -6.975 0.904 1.00 1.21 C ATOM 156 CD GLU A 31 15.502 -8.359 1.261 1.00 2.01 C ATOM 157 OE1 GLU A 31 16.240 -9.103 1.941 1.00 2.34 O ATOM 158 OE2 GLU A 31 14.369 -8.697 0.861 1.00 2.85 O ATOM 0 H GLU A 31 13.734 -6.064 1.896 1.00 0.57 H new ATOM 0 HA GLU A 31 15.508 -4.276 3.033 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.253 -5.842 2.224 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.913 -6.647 3.016 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.305 -6.501 0.219 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.957 -7.064 0.375 1.00 1.21 H new ATOM 165 N SER A 32 15.526 -4.160 -0.273 1.00 0.22 N ATOM 166 CA SER A 32 15.940 -3.344 -1.410 1.00 0.47 C ATOM 167 C SER A 32 15.356 -1.941 -1.315 1.00 0.72 C ATOM 168 O SER A 32 15.761 -1.032 -2.040 1.00 1.38 O ATOM 169 CB SER A 32 15.487 -3.990 -2.713 1.00 0.58 C ATOM 170 OG SER A 32 16.297 -3.577 -3.799 1.00 1.23 O ATOM 0 H SER A 32 14.932 -4.953 -0.517 1.00 0.22 H new ATOM 0 HA SER A 32 17.028 -3.274 -1.394 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.528 -5.075 -2.617 1.00 0.58 H new ATOM 0 HB3 SER A 32 14.448 -3.727 -2.910 1.00 0.58 H new ATOM 0 HG SER A 32 15.985 -4.008 -4.622 1.00 1.23 H new ATOM 176 N VAL A 33 14.404 -1.774 -0.406 1.00 0.25 N ATOM 177 CA VAL A 33 13.760 -0.496 -0.190 1.00 0.32 C ATOM 178 C VAL A 33 14.410 0.218 0.992 1.00 0.34 C ATOM 179 O VAL A 33 14.853 1.361 0.879 1.00 0.45 O ATOM 180 CB VAL A 33 12.250 -0.688 0.063 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.580 0.636 0.392 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.598 -1.347 -1.147 1.00 0.48 C ATOM 0 H VAL A 33 14.061 -2.521 0.198 1.00 0.25 H new ATOM 0 HA VAL A 33 13.882 0.115 -1.084 1.00 0.32 H new ATOM 0 HB VAL A 33 12.122 -1.343 0.925 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.516 0.472 0.566 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.033 1.060 1.288 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.709 1.326 -0.442 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.532 -1.479 -0.959 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.737 -0.715 -2.024 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.058 -2.319 -1.324 1.00 0.48 H new ATOM 192 N LYS A 34 14.469 -0.474 2.122 1.00 0.34 N ATOM 193 CA LYS A 34 15.075 0.073 3.329 1.00 0.41 C ATOM 194 C LYS A 34 16.578 0.304 3.129 1.00 0.40 C ATOM 195 O LYS A 34 17.179 1.155 3.786 1.00 0.42 O ATOM 196 CB LYS A 34 14.856 -0.894 4.494 1.00 0.42 C ATOM 197 CG LYS A 34 13.392 -1.196 4.760 1.00 0.44 C ATOM 198 CD LYS A 34 13.233 -2.332 5.756 1.00 0.59 C ATOM 199 CE LYS A 34 13.890 -3.609 5.254 1.00 0.66 C ATOM 200 NZ LYS A 34 13.455 -4.801 6.031 1.00 1.25 N ATOM 0 H LYS A 34 14.103 -1.420 2.228 1.00 0.34 H new ATOM 0 HA LYS A 34 14.604 1.031 3.549 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.380 -1.827 4.285 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.302 -0.473 5.395 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.898 -0.303 5.143 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.897 -1.458 3.825 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.675 -2.045 6.710 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.173 -2.513 5.937 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.646 -3.753 4.202 1.00 0.66 H new ATOM 0 HE3 LYS A 34 14.973 -3.509 5.319 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.278 -5.403 6.233 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 13.023 -4.494 6.926 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 12.759 -5.340 5.478 1.00 1.25 H new ATOM 214 N HIS A 35 17.178 -0.471 2.218 1.00 0.40 N ATOM 215 CA HIS A 35 18.613 -0.367 1.930 1.00 0.41 C ATOM 216 C HIS A 35 18.908 0.781 0.969 1.00 0.40 C ATOM 217 O HIS A 35 20.040 0.949 0.514 1.00 0.41 O ATOM 218 CB HIS A 35 19.137 -1.680 1.340 1.00 0.44 C ATOM 219 CG HIS A 35 20.125 -2.383 2.217 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.262 -1.781 2.708 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.139 -3.651 2.697 1.00 1.10 C ATOM 222 CE1 HIS A 35 21.934 -2.643 3.448 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.273 -3.786 3.459 1.00 1.04 N ATOM 0 H HIS A 35 16.691 -1.178 1.667 1.00 0.40 H new ATOM 0 HA HIS A 35 19.122 -0.165 2.872 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.294 -2.345 1.152 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.602 -1.474 0.376 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.396 -4.413 2.514 1.00 1.10 H new ATOM 0 HE1 HIS A 35 22.866 -2.447 3.958 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.558 -4.631 3.953 1.00 1.04 H new ATOM 231 N VAL A 36 17.881 1.553 0.652 1.00 0.40 N ATOM 232 CA VAL A 36 18.011 2.670 -0.265 1.00 0.42 C ATOM 233 C VAL A 36 17.245 3.887 0.248 1.00 0.41 C ATOM 234 O VAL A 36 17.604 5.026 -0.050 1.00 0.54 O ATOM 235 CB VAL A 36 17.484 2.269 -1.654 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.411 1.244 -2.299 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.079 1.703 -1.529 1.00 0.49 C ATOM 0 H VAL A 36 16.939 1.423 1.022 1.00 0.40 H new ATOM 0 HA VAL A 36 19.066 2.934 -0.339 1.00 0.42 H new ATOM 0 HB VAL A 36 17.455 3.155 -2.289 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.024 0.971 -3.281 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.407 1.672 -2.408 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.465 0.355 -1.670 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.711 1.421 -2.516 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.097 0.825 -0.884 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.420 2.457 -1.098 1.00 0.49 H new ATOM 247 N LEU A 37 16.196 3.641 1.033 1.00 0.29 N ATOM 248 CA LEU A 37 15.402 4.714 1.595 1.00 0.27 C ATOM 249 C LEU A 37 16.035 5.234 2.878 1.00 0.33 C ATOM 250 O LEU A 37 16.435 4.471 3.755 1.00 0.43 O ATOM 251 CB LEU A 37 13.966 4.250 1.840 1.00 0.27 C ATOM 252 CG LEU A 37 12.933 4.758 0.824 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.594 5.174 -0.484 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.866 3.708 0.576 1.00 0.31 C ATOM 0 H LEU A 37 15.883 2.705 1.290 1.00 0.29 H new ATOM 0 HA LEU A 37 15.373 5.534 0.877 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.948 3.160 1.839 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.662 4.572 2.836 1.00 0.27 H new ATOM 0 HG LEU A 37 12.457 5.642 1.249 1.00 0.24 H new ATOM 0 HD11 LEU A 37 12.833 5.528 -1.180 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.310 5.973 -0.292 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.112 4.319 -0.918 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.143 4.087 -0.147 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.330 2.803 0.184 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.357 3.479 1.512 1.00 0.31 H new ATOM 266 N PRO A 38 16.151 6.558 2.961 1.00 0.33 N ATOM 267 CA PRO A 38 16.766 7.259 4.099 1.00 0.43 C ATOM 268 C PRO A 38 16.115 6.939 5.449 1.00 0.48 C ATOM 269 O PRO A 38 16.610 6.089 6.188 1.00 1.04 O ATOM 270 CB PRO A 38 16.589 8.735 3.714 1.00 0.44 C ATOM 271 CG PRO A 38 16.514 8.704 2.228 1.00 0.40 C ATOM 272 CD PRO A 38 15.717 7.491 1.915 1.00 0.29 C ATOM 0 HA PRO A 38 17.803 6.960 4.254 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.685 9.158 4.152 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.425 9.342 4.060 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.037 9.603 1.837 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.507 8.651 1.783 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.645 7.685 1.961 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.930 7.110 0.916 1.00 0.29 H new ATOM 280 N SER A 39 15.019 7.618 5.780 1.00 0.48 N ATOM 281 CA SER A 39 14.342 7.382 7.052 1.00 0.47 C ATOM 282 C SER A 39 12.837 7.572 6.917 1.00 0.40 C ATOM 283 O SER A 39 12.076 6.603 6.937 1.00 0.47 O ATOM 284 CB SER A 39 14.898 8.314 8.130 1.00 0.55 C ATOM 285 OG SER A 39 14.901 7.681 9.397 1.00 1.37 O ATOM 0 H SER A 39 14.585 8.329 5.192 1.00 0.48 H new ATOM 0 HA SER A 39 14.528 6.349 7.346 1.00 0.47 H new ATOM 0 HB2 SER A 39 15.912 8.615 7.868 1.00 0.55 H new ATOM 0 HB3 SER A 39 14.298 9.223 8.175 1.00 0.55 H new ATOM 0 HG SER A 39 15.262 8.296 10.069 1.00 1.37 H new ATOM 291 N HIS A 40 12.407 8.822 6.777 1.00 0.30 N ATOM 292 CA HIS A 40 10.988 9.122 6.634 1.00 0.27 C ATOM 293 C HIS A 40 10.454 8.611 5.299 1.00 0.21 C ATOM 294 O HIS A 40 9.244 8.582 5.084 1.00 0.23 O ATOM 295 CB HIS A 40 10.736 10.626 6.758 1.00 0.29 C ATOM 296 CG HIS A 40 9.294 10.999 6.619 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.314 10.560 7.486 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.661 11.768 5.702 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.144 11.041 7.108 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.326 11.777 6.028 1.00 0.57 N ATOM 0 H HIS A 40 13.017 9.639 6.760 1.00 0.30 H new ATOM 0 HA HIS A 40 10.458 8.611 7.438 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.101 10.970 7.726 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.314 11.148 5.996 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.120 12.279 4.869 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.199 10.862 7.599 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.595 12.272 5.518 1.00 0.57 H new ATOM 308 N ALA A 41 11.351 8.194 4.408 1.00 0.17 N ATOM 309 CA ALA A 41 10.938 7.679 3.109 1.00 0.15 C ATOM 310 C ALA A 41 10.254 6.329 3.277 1.00 0.16 C ATOM 311 O ALA A 41 9.387 5.956 2.485 1.00 0.32 O ATOM 312 CB ALA A 41 12.133 7.558 2.177 1.00 0.22 C ATOM 0 H ALA A 41 12.359 8.203 4.561 1.00 0.17 H new ATOM 0 HA ALA A 41 10.230 8.379 2.665 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.804 7.172 1.212 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.588 8.539 2.039 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.865 6.876 2.610 1.00 0.22 H new ATOM 318 N GLN A 42 10.634 5.616 4.328 1.00 0.10 N ATOM 319 CA GLN A 42 10.047 4.322 4.627 1.00 0.10 C ATOM 320 C GLN A 42 8.632 4.523 5.154 1.00 0.13 C ATOM 321 O GLN A 42 7.710 3.801 4.776 1.00 0.16 O ATOM 322 CB GLN A 42 10.932 3.583 5.627 1.00 0.13 C ATOM 323 CG GLN A 42 12.375 3.512 5.163 1.00 0.14 C ATOM 324 CD GLN A 42 13.362 3.958 6.222 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.994 4.205 7.369 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.630 4.063 5.837 1.00 0.23 N ATOM 0 H GLN A 42 11.350 5.916 4.990 1.00 0.10 H new ATOM 0 HA GLN A 42 9.984 3.712 3.726 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.886 4.086 6.593 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.548 2.574 5.774 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.606 2.488 4.868 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.496 4.134 4.276 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.890 3.848 4.875 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.343 4.359 6.504 1.00 0.23 H new ATOM 335 N ASP A 43 8.454 5.551 5.986 1.00 0.16 N ATOM 336 CA ASP A 43 7.133 5.882 6.503 1.00 0.22 C ATOM 337 C ASP A 43 6.259 6.270 5.322 1.00 0.20 C ATOM 338 O ASP A 43 5.122 5.819 5.182 1.00 0.23 O ATOM 339 CB ASP A 43 7.207 7.045 7.499 1.00 0.27 C ATOM 340 CG ASP A 43 6.018 7.073 8.439 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.633 5.996 8.943 1.00 0.61 O ATOM 342 OD2 ASP A 43 5.468 8.171 8.670 1.00 0.59 O ATOM 0 H ASP A 43 9.203 6.162 6.312 1.00 0.16 H new ATOM 0 HA ASP A 43 6.718 5.023 7.030 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.125 6.965 8.081 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.257 7.986 6.952 1.00 0.27 H new ATOM 347 N ILE A 44 6.845 7.090 4.454 1.00 0.18 N ATOM 348 CA ILE A 44 6.189 7.537 3.237 1.00 0.16 C ATOM 349 C ILE A 44 5.829 6.328 2.397 1.00 0.14 C ATOM 350 O ILE A 44 4.678 6.123 2.016 1.00 0.16 O ATOM 351 CB ILE A 44 7.127 8.463 2.435 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.284 9.791 3.171 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.602 8.698 1.021 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.122 10.803 2.426 1.00 0.26 C ATOM 0 H ILE A 44 7.787 7.461 4.578 1.00 0.18 H new ATOM 0 HA ILE A 44 5.287 8.091 3.497 1.00 0.16 H new ATOM 0 HB ILE A 44 8.099 7.978 2.348 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.296 10.214 3.353 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.736 9.605 4.145 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.286 9.354 0.483 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.527 7.745 0.498 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.617 9.163 1.071 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.189 11.721 3.010 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.122 10.400 2.267 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.660 11.019 1.463 1.00 0.26 H new ATOM 366 N TYR A 45 6.847 5.524 2.128 1.00 0.17 N ATOM 367 CA TYR A 45 6.694 4.307 1.353 1.00 0.15 C ATOM 368 C TYR A 45 5.581 3.441 1.921 1.00 0.14 C ATOM 369 O TYR A 45 4.560 3.214 1.276 1.00 0.19 O ATOM 370 CB TYR A 45 8.000 3.524 1.361 1.00 0.16 C ATOM 371 CG TYR A 45 8.032 2.386 0.373 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.146 1.320 0.475 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.946 2.381 -0.665 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.172 0.282 -0.435 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.981 1.346 -1.578 1.00 0.27 C ATOM 376 CZ TYR A 45 8.091 0.299 -1.461 1.00 0.27 C ATOM 377 OH TYR A 45 8.121 -0.730 -2.373 1.00 0.34 O ATOM 0 H TYR A 45 7.802 5.699 2.442 1.00 0.17 H new ATOM 0 HA TYR A 45 6.435 4.581 0.330 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.823 4.205 1.144 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.170 3.129 2.362 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.425 1.303 1.279 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.643 3.200 -0.763 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.476 -0.539 -0.343 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.703 1.356 -2.381 1.00 0.27 H new ATOM 0 HH TYR A 45 8.447 -0.394 -3.234 1.00 0.34 H new ATOM 387 N LYS A 46 5.796 2.955 3.136 1.00 0.15 N ATOM 388 CA LYS A 46 4.831 2.098 3.808 1.00 0.18 C ATOM 389 C LYS A 46 3.433 2.717 3.826 1.00 0.17 C ATOM 390 O LYS A 46 2.463 2.081 3.417 1.00 0.21 O ATOM 391 CB LYS A 46 5.303 1.823 5.237 1.00 0.20 C ATOM 392 CG LYS A 46 4.280 1.092 6.086 1.00 0.23 C ATOM 393 CD LYS A 46 4.791 0.862 7.498 1.00 0.27 C ATOM 394 CE LYS A 46 3.760 1.275 8.532 1.00 0.35 C ATOM 395 NZ LYS A 46 3.524 2.744 8.529 1.00 1.20 N ATOM 0 H LYS A 46 6.638 3.142 3.680 1.00 0.15 H new ATOM 0 HA LYS A 46 4.765 1.163 3.252 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.220 1.234 5.201 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.551 2.770 5.717 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.356 1.669 6.122 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.040 0.134 5.624 1.00 0.23 H new ATOM 0 HD2 LYS A 46 5.040 -0.191 7.630 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.710 1.428 7.651 1.00 0.27 H new ATOM 0 HE2 LYS A 46 2.822 0.757 8.335 1.00 0.35 H new ATOM 0 HE3 LYS A 46 4.094 0.964 9.522 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 3.128 3.034 9.446 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 4.424 3.240 8.368 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.855 2.987 7.771 1.00 1.20 H new ATOM 409 N GLU A 47 3.334 3.954 4.300 1.00 0.14 N ATOM 410 CA GLU A 47 2.046 4.640 4.369 1.00 0.14 C ATOM 411 C GLU A 47 1.390 4.717 2.998 1.00 0.13 C ATOM 412 O GLU A 47 0.175 4.563 2.874 1.00 0.20 O ATOM 413 CB GLU A 47 2.211 6.042 4.945 1.00 0.15 C ATOM 414 CG GLU A 47 2.674 6.053 6.392 1.00 0.16 C ATOM 415 CD GLU A 47 1.596 6.535 7.346 1.00 1.17 C ATOM 416 OE1 GLU A 47 0.731 5.719 7.725 1.00 2.04 O ATOM 417 OE2 GLU A 47 1.619 7.729 7.713 1.00 1.67 O ATOM 0 H GLU A 47 4.125 4.501 4.641 1.00 0.14 H new ATOM 0 HA GLU A 47 1.400 4.061 5.029 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.929 6.593 4.338 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.260 6.570 4.872 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.984 5.048 6.678 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.550 6.695 6.485 1.00 0.16 H new ATOM 424 N ALA A 48 2.193 4.938 1.968 1.00 0.12 N ATOM 425 CA ALA A 48 1.673 5.011 0.612 1.00 0.13 C ATOM 426 C ALA A 48 1.323 3.616 0.125 1.00 0.13 C ATOM 427 O ALA A 48 0.308 3.412 -0.541 1.00 0.21 O ATOM 428 CB ALA A 48 2.675 5.684 -0.312 1.00 0.17 C ATOM 0 H ALA A 48 3.202 5.069 2.045 1.00 0.12 H new ATOM 0 HA ALA A 48 0.767 5.617 0.607 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.266 5.728 -1.321 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.875 6.695 0.043 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.603 5.112 -0.321 1.00 0.17 H new ATOM 434 N PHE A 49 2.166 2.651 0.483 1.00 0.11 N ATOM 435 CA PHE A 49 1.940 1.265 0.104 1.00 0.11 C ATOM 436 C PHE A 49 0.637 0.765 0.714 1.00 0.12 C ATOM 437 O PHE A 49 -0.204 0.193 0.021 1.00 0.17 O ATOM 438 CB PHE A 49 3.107 0.382 0.559 1.00 0.13 C ATOM 439 CG PHE A 49 2.897 -1.084 0.288 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.972 -1.824 1.013 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.617 -1.721 -0.711 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.772 -3.167 0.744 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.422 -3.062 -0.980 1.00 0.26 C ATOM 444 CZ PHE A 49 2.499 -3.784 -0.254 1.00 0.30 C ATOM 0 H PHE A 49 3.010 2.806 1.034 1.00 0.11 H new ATOM 0 HA PHE A 49 1.870 1.210 -0.982 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.017 0.709 0.055 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.265 0.526 1.628 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.402 -1.346 1.796 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.340 -1.162 -1.286 1.00 0.21 H new ATOM 0 HE1 PHE A 49 1.048 -3.731 1.314 1.00 0.31 H new ATOM 0 HE2 PHE A 49 3.993 -3.545 -1.759 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.345 -4.832 -0.466 1.00 0.30 H new ATOM 454 N ASN A 50 0.472 0.989 2.017 1.00 0.16 N ATOM 455 CA ASN A 50 -0.731 0.565 2.720 1.00 0.21 C ATOM 456 C ASN A 50 -1.974 1.144 2.057 1.00 0.22 C ATOM 457 O ASN A 50 -2.968 0.446 1.857 1.00 0.28 O ATOM 458 CB ASN A 50 -0.662 0.996 4.184 1.00 0.27 C ATOM 459 CG ASN A 50 -0.026 -0.060 5.067 1.00 0.31 C ATOM 460 OD1 ASN A 50 -0.445 -0.271 6.204 1.00 0.89 O ATOM 461 ND2 ASN A 50 0.994 -0.734 4.545 1.00 0.61 N ATOM 0 H ASN A 50 1.158 1.462 2.605 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.794 -0.522 2.674 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.092 1.922 4.261 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.668 1.210 4.545 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.460 -1.458 5.092 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.310 -0.528 3.597 1.00 0.61 H new ATOM 468 N SER A 51 -1.908 2.425 1.704 1.00 0.23 N ATOM 469 CA SER A 51 -3.023 3.095 1.050 1.00 0.27 C ATOM 470 C SER A 51 -3.409 2.348 -0.218 1.00 0.25 C ATOM 471 O SER A 51 -4.584 2.080 -0.462 1.00 0.29 O ATOM 472 CB SER A 51 -2.651 4.540 0.716 1.00 0.32 C ATOM 473 OG SER A 51 -3.803 5.360 0.644 1.00 0.45 O ATOM 0 H SER A 51 -1.093 3.018 1.861 1.00 0.23 H new ATOM 0 HA SER A 51 -3.875 3.102 1.730 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.971 4.928 1.475 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.119 4.571 -0.235 1.00 0.32 H new ATOM 0 HG SER A 51 -3.538 6.279 0.431 1.00 0.45 H new ATOM 479 N ALA A 52 -2.406 1.990 -1.013 1.00 0.23 N ATOM 480 CA ALA A 52 -2.641 1.250 -2.244 1.00 0.23 C ATOM 481 C ALA A 52 -3.097 -0.166 -1.922 1.00 0.24 C ATOM 482 O ALA A 52 -3.895 -0.749 -2.650 1.00 0.31 O ATOM 483 CB ALA A 52 -1.386 1.225 -3.099 1.00 0.21 C ATOM 0 H ALA A 52 -1.426 2.200 -0.826 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.427 1.751 -2.809 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.581 0.667 -4.015 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.096 2.245 -3.350 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.579 0.744 -2.546 1.00 0.21 H new ATOM 489 N TRP A 53 -2.597 -0.700 -0.808 1.00 0.21 N ATOM 490 CA TRP A 53 -2.963 -2.038 -0.363 1.00 0.25 C ATOM 491 C TRP A 53 -4.443 -2.059 0.010 1.00 0.30 C ATOM 492 O TRP A 53 -5.204 -2.897 -0.473 1.00 0.34 O ATOM 493 CB TRP A 53 -2.077 -2.446 0.830 1.00 0.27 C ATOM 494 CG TRP A 53 -2.614 -3.568 1.679 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.289 -4.893 1.592 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.544 -3.458 2.762 1.00 0.44 C ATOM 497 NE1 TRP A 53 -2.969 -5.611 2.540 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.748 -4.756 3.272 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.229 -2.392 3.347 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.608 -5.011 4.338 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.082 -2.647 4.406 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.264 -3.947 4.892 1.00 0.67 C ATOM 0 H TRP A 53 -1.935 -0.222 -0.197 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.802 -2.758 -1.165 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.097 -2.737 0.451 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -1.927 -1.573 1.465 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.596 -5.313 0.878 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -2.905 -6.620 2.678 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.096 -1.385 2.979 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.751 -6.013 4.713 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.617 -1.829 4.866 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.936 -4.113 5.721 1.00 0.67 H new ATOM 513 N ASP A 54 -4.846 -1.122 0.868 1.00 0.33 N ATOM 514 CA ASP A 54 -6.235 -1.021 1.299 1.00 0.40 C ATOM 515 C ASP A 54 -7.117 -0.530 0.158 1.00 0.40 C ATOM 516 O ASP A 54 -8.274 -0.933 0.036 1.00 0.48 O ATOM 517 CB ASP A 54 -6.352 -0.070 2.493 1.00 0.43 C ATOM 518 CG ASP A 54 -7.683 -0.202 3.208 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.722 -0.271 2.519 1.00 1.17 O ATOM 520 OD2 ASP A 54 -7.684 -0.239 4.456 1.00 0.86 O ATOM 0 H ASP A 54 -4.227 -0.422 1.277 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.572 -2.013 1.599 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.543 -0.272 3.196 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.227 0.957 2.150 1.00 0.43 H new ATOM 525 N GLN A 55 -6.561 0.339 -0.677 1.00 0.38 N ATOM 526 CA GLN A 55 -7.302 0.875 -1.811 1.00 0.45 C ATOM 527 C GLN A 55 -7.558 -0.222 -2.831 1.00 0.49 C ATOM 528 O GLN A 55 -8.509 -0.160 -3.611 1.00 0.59 O ATOM 529 CB GLN A 55 -6.542 2.032 -2.459 1.00 0.49 C ATOM 530 CG GLN A 55 -6.807 3.377 -1.802 1.00 0.52 C ATOM 531 CD GLN A 55 -6.912 4.508 -2.807 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.959 4.710 -3.421 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.825 5.249 -2.980 1.00 0.59 N ATOM 0 H GLN A 55 -5.606 0.686 -0.591 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.258 1.255 -1.450 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.473 1.822 -2.419 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.816 2.091 -3.512 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.731 3.320 -1.227 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.006 3.596 -1.096 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.979 5.045 -2.449 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.836 6.023 -3.644 1.00 0.59 H new ATOM 542 N TYR A 56 -6.697 -1.227 -2.812 1.00 0.44 N ATOM 543 CA TYR A 56 -6.801 -2.361 -3.720 1.00 0.52 C ATOM 544 C TYR A 56 -8.000 -3.245 -3.374 1.00 0.68 C ATOM 545 O TYR A 56 -7.881 -4.466 -3.302 1.00 0.79 O ATOM 546 CB TYR A 56 -5.522 -3.186 -3.660 1.00 0.49 C ATOM 547 CG TYR A 56 -5.065 -3.688 -4.996 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.332 -2.874 -5.843 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.353 -4.978 -5.407 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.897 -3.332 -7.068 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.924 -5.446 -6.630 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.195 -4.621 -7.459 1.00 0.26 C ATOM 553 OH TYR A 56 -3.766 -5.085 -8.682 1.00 0.35 O ATOM 0 H TYR A 56 -5.907 -1.281 -2.169 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.945 -1.974 -4.729 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.730 -2.581 -3.219 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.680 -4.037 -2.997 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.098 -1.865 -5.539 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.923 -5.628 -4.759 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.326 -2.686 -7.718 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -5.158 -6.455 -6.937 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.713 -4.339 -9.315 1.00 0.35 H new ATOM 563 N LYS A 57 -9.155 -2.626 -3.172 1.00 0.76 N ATOM 564 CA LYS A 57 -10.366 -3.367 -2.841 1.00 0.95 C ATOM 565 C LYS A 57 -10.942 -4.053 -4.080 1.00 1.08 C ATOM 566 O LYS A 57 -11.946 -4.763 -3.998 1.00 1.26 O ATOM 567 CB LYS A 57 -11.404 -2.429 -2.223 1.00 1.01 C ATOM 568 CG LYS A 57 -11.643 -2.680 -0.742 1.00 0.94 C ATOM 569 CD LYS A 57 -12.850 -3.578 -0.517 1.00 1.21 C ATOM 570 CE LYS A 57 -12.545 -4.687 0.478 1.00 2.33 C ATOM 571 NZ LYS A 57 -13.388 -5.892 0.241 1.00 3.35 N ATOM 0 H LYS A 57 -9.280 -1.615 -3.231 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.108 -4.138 -2.115 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.078 -1.398 -2.361 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.347 -2.540 -2.759 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -10.758 -3.141 -0.302 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -11.795 -1.729 -0.231 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.686 -2.981 -0.152 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.161 -4.015 -1.466 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -11.492 -4.960 0.406 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -12.711 -4.321 1.491 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -13.150 -6.625 0.939 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -14.392 -5.637 0.335 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -13.211 -6.256 -0.717 1.00 3.35 H new ATOM 585 N ASP A 58 -10.305 -3.836 -5.228 1.00 1.01 N ATOM 586 CA ASP A 58 -10.752 -4.427 -6.481 1.00 1.13 C ATOM 587 C ASP A 58 -10.522 -5.938 -6.499 1.00 1.14 C ATOM 588 O ASP A 58 -11.324 -6.686 -7.062 1.00 1.42 O ATOM 589 CB ASP A 58 -10.013 -3.783 -7.655 1.00 1.06 C ATOM 590 CG ASP A 58 -10.852 -3.748 -8.917 1.00 1.51 C ATOM 591 OD1 ASP A 58 -11.358 -4.815 -9.325 1.00 1.77 O ATOM 592 OD2 ASP A 58 -11.004 -2.653 -9.499 1.00 1.97 O ATOM 0 H ASP A 58 -9.473 -3.252 -5.314 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.822 -4.243 -6.574 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.724 -2.767 -7.386 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.093 -4.335 -7.849 1.00 1.06 H new ATOM 597 N LYS A 59 -9.419 -6.382 -5.897 1.00 0.93 N ATOM 598 CA LYS A 59 -9.083 -7.805 -5.867 1.00 0.95 C ATOM 599 C LYS A 59 -7.788 -8.053 -5.092 1.00 1.24 C ATOM 600 O LYS A 59 -6.882 -8.730 -5.578 1.00 1.41 O ATOM 601 CB LYS A 59 -8.916 -8.315 -7.293 1.00 1.23 C ATOM 602 CG LYS A 59 -8.928 -9.831 -7.413 1.00 1.58 C ATOM 603 CD LYS A 59 -9.822 -10.300 -8.555 1.00 2.11 C ATOM 604 CE LYS A 59 -10.780 -11.394 -8.107 1.00 2.48 C ATOM 605 NZ LYS A 59 -12.165 -11.158 -8.604 1.00 3.58 N ATOM 0 H LYS A 59 -8.745 -5.779 -5.425 1.00 0.93 H new ATOM 0 HA LYS A 59 -9.893 -8.336 -5.366 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -9.716 -7.906 -7.910 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -7.977 -7.936 -7.696 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -7.912 -10.191 -7.575 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -9.275 -10.267 -6.476 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -10.391 -9.455 -8.943 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -9.204 -10.670 -9.373 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -10.424 -12.359 -8.469 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -10.789 -11.445 -7.018 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -12.787 -11.925 -8.277 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -12.515 -10.249 -8.238 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -12.161 -11.135 -9.644 1.00 3.58 H new ATOM 619 N GLU A 60 -7.695 -7.477 -3.907 1.00 1.70 N ATOM 620 CA GLU A 60 -6.492 -7.613 -3.081 1.00 2.39 C ATOM 621 C GLU A 60 -6.453 -8.908 -2.274 1.00 2.63 C ATOM 622 O GLU A 60 -5.436 -9.599 -2.253 1.00 3.06 O ATOM 623 CB GLU A 60 -6.360 -6.429 -2.128 1.00 2.99 C ATOM 624 CG GLU A 60 -7.549 -6.236 -1.203 1.00 3.19 C ATOM 625 CD GLU A 60 -7.268 -6.722 0.207 1.00 3.81 C ATOM 626 OE1 GLU A 60 -6.633 -7.788 0.352 1.00 4.12 O ATOM 627 OE2 GLU A 60 -7.681 -6.037 1.165 1.00 4.34 O ATOM 0 H GLU A 60 -8.433 -6.910 -3.489 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.654 -7.637 -3.778 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.462 -6.562 -1.524 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.219 -5.520 -2.713 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -7.816 -5.180 -1.174 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -8.409 -6.771 -1.605 1.00 3.19 H new ATOM 634 N ASP A 61 -7.541 -9.223 -1.583 1.00 2.55 N ATOM 635 CA ASP A 61 -7.585 -10.424 -0.755 1.00 3.03 C ATOM 636 C ASP A 61 -8.355 -11.536 -1.437 1.00 2.75 C ATOM 637 O ASP A 61 -9.055 -12.315 -0.792 1.00 3.24 O ATOM 638 CB ASP A 61 -8.199 -10.116 0.617 1.00 3.39 C ATOM 639 CG ASP A 61 -9.342 -9.122 0.538 1.00 3.64 C ATOM 640 OD1 ASP A 61 -10.259 -9.334 -0.283 1.00 4.14 O ATOM 641 OD2 ASP A 61 -9.321 -8.130 1.296 1.00 3.74 O ATOM 0 H ASP A 61 -8.398 -8.670 -1.578 1.00 2.55 H new ATOM 0 HA ASP A 61 -6.559 -10.762 -0.611 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -8.559 -11.042 1.065 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -7.426 -9.722 1.276 1.00 3.39 H new ATOM 646 N ARG A 62 -8.215 -11.602 -2.749 1.00 2.05 N ATOM 647 CA ARG A 62 -8.887 -12.617 -3.534 1.00 1.85 C ATOM 648 C ARG A 62 -7.887 -13.684 -4.001 1.00 1.59 C ATOM 649 O ARG A 62 -7.311 -14.395 -3.177 1.00 1.46 O ATOM 650 CB ARG A 62 -9.614 -11.953 -4.706 1.00 1.66 C ATOM 651 CG ARG A 62 -10.266 -10.629 -4.336 1.00 1.75 C ATOM 652 CD ARG A 62 -11.364 -10.820 -3.301 1.00 1.97 C ATOM 653 NE ARG A 62 -12.169 -9.613 -3.129 1.00 2.85 N ATOM 654 CZ ARG A 62 -13.249 -9.547 -2.353 1.00 3.70 C ATOM 655 NH1 ARG A 62 -13.658 -10.612 -1.676 1.00 3.87 N ATOM 656 NH2 ARG A 62 -13.922 -8.407 -2.254 1.00 4.75 N ATOM 0 H ARG A 62 -7.639 -10.960 -3.294 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.630 -13.127 -2.921 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -8.905 -11.787 -5.517 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -10.377 -12.633 -5.084 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.511 -9.947 -3.946 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -10.683 -10.165 -5.230 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -12.008 -11.645 -3.604 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -10.918 -11.098 -2.346 1.00 1.97 H new ATOM 0 HE ARG A 62 -11.887 -8.772 -3.633 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -13.144 -11.490 -1.748 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -14.486 -10.553 -1.084 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -13.611 -7.585 -2.772 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -14.750 -8.353 -1.660 1.00 4.75 H new ATOM 670 N ARG A 63 -7.678 -13.801 -5.311 1.00 1.67 N ATOM 671 CA ARG A 63 -6.748 -14.786 -5.850 1.00 1.61 C ATOM 672 C ARG A 63 -5.390 -14.163 -6.168 1.00 1.14 C ATOM 673 O ARG A 63 -4.345 -14.732 -5.850 1.00 1.24 O ATOM 674 CB ARG A 63 -7.328 -15.438 -7.107 1.00 1.82 C ATOM 675 CG ARG A 63 -7.571 -14.460 -8.248 1.00 1.69 C ATOM 676 CD ARG A 63 -8.124 -15.163 -9.478 1.00 1.85 C ATOM 677 NE ARG A 63 -8.656 -14.216 -10.454 1.00 2.48 N ATOM 678 CZ ARG A 63 -7.902 -13.515 -11.297 1.00 3.21 C ATOM 679 NH1 ARG A 63 -6.580 -13.646 -11.285 1.00 3.44 N ATOM 680 NH2 ARG A 63 -8.470 -12.681 -12.158 1.00 4.15 N ATOM 0 H ARG A 63 -8.140 -13.226 -6.016 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.600 -15.548 -5.085 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -6.647 -16.218 -7.448 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -8.269 -15.925 -6.851 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -8.269 -13.688 -7.924 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.638 -13.958 -8.503 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -7.336 -15.757 -9.941 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.911 -15.855 -9.178 1.00 1.85 H new ATOM 0 HE ARG A 63 -9.667 -14.084 -10.492 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -6.137 -14.287 -10.627 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -6.008 -13.106 -11.934 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -9.485 -12.577 -12.174 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -7.892 -12.144 -12.804 1.00 4.15 H new ATOM 694 N ASP A 64 -5.413 -13.006 -6.823 1.00 0.85 N ATOM 695 CA ASP A 64 -4.187 -12.319 -7.216 1.00 0.59 C ATOM 696 C ASP A 64 -3.750 -11.283 -6.180 1.00 0.48 C ATOM 697 O ASP A 64 -3.562 -10.110 -6.504 1.00 0.41 O ATOM 698 CB ASP A 64 -4.385 -11.646 -8.575 1.00 0.88 C ATOM 699 CG ASP A 64 -3.076 -11.235 -9.219 1.00 1.20 C ATOM 700 OD1 ASP A 64 -2.023 -11.355 -8.556 1.00 1.70 O ATOM 701 OD2 ASP A 64 -3.100 -10.793 -10.387 1.00 1.49 O ATOM 0 H ASP A 64 -6.270 -12.523 -7.093 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.397 -13.067 -7.283 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.914 -12.328 -9.240 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -5.017 -10.766 -8.452 1.00 0.88 H new ATOM 706 N ASP A 65 -3.590 -11.723 -4.936 1.00 0.52 N ATOM 707 CA ASP A 65 -3.173 -10.828 -3.859 1.00 0.47 C ATOM 708 C ASP A 65 -1.820 -10.189 -4.167 1.00 0.40 C ATOM 709 O ASP A 65 -1.577 -9.036 -3.814 1.00 0.34 O ATOM 710 CB ASP A 65 -3.100 -11.590 -2.534 1.00 0.60 C ATOM 711 CG ASP A 65 -4.376 -12.352 -2.235 1.00 1.83 C ATOM 712 OD1 ASP A 65 -4.844 -13.095 -3.122 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.906 -12.204 -1.114 1.00 2.36 O ATOM 0 H ASP A 65 -3.742 -12.690 -4.648 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.916 -10.035 -3.776 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.262 -12.287 -2.564 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.901 -10.888 -1.724 1.00 0.60 H new ATOM 718 N ALA A 66 -0.940 -10.939 -4.826 1.00 0.47 N ATOM 719 CA ALA A 66 0.384 -10.427 -5.171 1.00 0.50 C ATOM 720 C ALA A 66 0.279 -9.127 -5.956 1.00 0.44 C ATOM 721 O ALA A 66 0.988 -8.165 -5.670 1.00 0.45 O ATOM 722 CB ALA A 66 1.177 -11.448 -5.969 1.00 0.63 C ATOM 0 H ALA A 66 -1.118 -11.896 -5.130 1.00 0.47 H new ATOM 0 HA ALA A 66 0.910 -10.231 -4.237 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.158 -11.038 -6.211 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.299 -12.356 -5.379 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.644 -11.683 -6.891 1.00 0.63 H new ATOM 728 N SER A 67 -0.619 -9.098 -6.938 1.00 0.41 N ATOM 729 CA SER A 67 -0.819 -7.900 -7.745 1.00 0.40 C ATOM 730 C SER A 67 -1.051 -6.710 -6.838 1.00 0.32 C ATOM 731 O SER A 67 -0.466 -5.643 -7.027 1.00 0.36 O ATOM 732 CB SER A 67 -2.006 -8.080 -8.682 1.00 0.39 C ATOM 733 OG SER A 67 -2.014 -7.089 -9.696 1.00 0.44 O ATOM 0 H SER A 67 -1.215 -9.885 -7.192 1.00 0.41 H new ATOM 0 HA SER A 67 0.073 -7.728 -8.347 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.966 -9.070 -9.137 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.934 -8.028 -8.112 1.00 0.39 H new ATOM 0 HG SER A 67 -2.601 -6.352 -9.428 1.00 0.44 H new ATOM 739 N ARG A 68 -1.888 -6.913 -5.828 1.00 0.28 N ATOM 740 CA ARG A 68 -2.164 -5.861 -4.862 1.00 0.24 C ATOM 741 C ARG A 68 -0.854 -5.399 -4.251 1.00 0.22 C ATOM 742 O ARG A 68 -0.450 -4.248 -4.410 1.00 0.29 O ATOM 743 CB ARG A 68 -3.092 -6.348 -3.749 1.00 0.25 C ATOM 744 CG ARG A 68 -3.286 -5.307 -2.661 1.00 0.40 C ATOM 745 CD ARG A 68 -2.328 -5.530 -1.502 1.00 0.67 C ATOM 746 NE ARG A 68 -2.453 -6.875 -0.945 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.477 -7.507 -0.296 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.303 -6.921 -0.108 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.677 -8.731 0.170 1.00 3.77 N ATOM 0 H ARG A 68 -2.383 -7.789 -5.658 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.660 -5.041 -5.381 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.061 -6.609 -4.175 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.682 -7.257 -3.309 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.131 -4.311 -3.076 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.313 -5.345 -2.298 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.304 -5.371 -1.841 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.524 -4.794 -0.722 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.343 -7.360 -1.060 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.141 -5.978 -0.462 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.439 -7.413 0.390 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.578 -9.189 0.032 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.930 -9.216 0.667 1.00 3.77 H new ATOM 763 N GLU A 69 -0.186 -6.324 -3.561 1.00 0.22 N ATOM 764 CA GLU A 69 1.091 -6.036 -2.938 1.00 0.21 C ATOM 765 C GLU A 69 1.992 -5.337 -3.945 1.00 0.19 C ATOM 766 O GLU A 69 2.560 -4.282 -3.664 1.00 0.22 O ATOM 767 CB GLU A 69 1.732 -7.334 -2.444 1.00 0.27 C ATOM 768 CG GLU A 69 3.069 -7.135 -1.759 1.00 0.28 C ATOM 769 CD GLU A 69 3.455 -8.306 -0.876 1.00 0.36 C ATOM 770 OE1 GLU A 69 2.721 -8.585 0.095 1.00 0.43 O ATOM 771 OE2 GLU A 69 4.492 -8.944 -1.156 1.00 0.79 O ATOM 0 H GLU A 69 -0.515 -7.279 -3.423 1.00 0.22 H new ATOM 0 HA GLU A 69 0.945 -5.380 -2.080 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.049 -7.824 -1.751 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.865 -8.008 -3.291 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.841 -6.985 -2.514 1.00 0.28 H new ATOM 0 HG3 GLU A 69 3.032 -6.228 -1.156 1.00 0.28 H new ATOM 778 N GLU A 70 2.081 -5.923 -5.136 1.00 0.27 N ATOM 779 CA GLU A 70 2.876 -5.360 -6.219 1.00 0.29 C ATOM 780 C GLU A 70 2.487 -3.905 -6.452 1.00 0.27 C ATOM 781 O GLU A 70 3.309 -3.002 -6.325 1.00 0.28 O ATOM 782 CB GLU A 70 2.659 -6.172 -7.499 1.00 0.35 C ATOM 783 CG GLU A 70 3.814 -6.087 -8.482 1.00 0.42 C ATOM 784 CD GLU A 70 5.029 -6.872 -8.026 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.260 -6.952 -6.801 1.00 1.11 O ATOM 786 OE2 GLU A 70 5.749 -7.410 -8.894 1.00 1.27 O ATOM 0 H GLU A 70 1.608 -6.794 -5.375 1.00 0.27 H new ATOM 0 HA GLU A 70 3.930 -5.402 -5.945 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.497 -7.216 -7.233 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.750 -5.824 -7.990 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.488 -6.461 -9.453 1.00 0.42 H new ATOM 0 HG3 GLU A 70 4.092 -5.042 -8.620 1.00 0.42 H new ATOM 793 N THR A 71 1.219 -3.684 -6.792 1.00 0.27 N ATOM 794 CA THR A 71 0.726 -2.331 -7.034 1.00 0.27 C ATOM 795 C THR A 71 1.108 -1.415 -5.884 1.00 0.23 C ATOM 796 O THR A 71 1.655 -0.333 -6.096 1.00 0.28 O ATOM 797 CB THR A 71 -0.791 -2.319 -7.203 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.181 -3.063 -8.342 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.349 -0.920 -7.345 1.00 0.31 C ATOM 0 H THR A 71 0.520 -4.418 -6.905 1.00 0.27 H new ATOM 0 HA THR A 71 1.185 -1.973 -7.955 1.00 0.27 H new ATOM 0 HB THR A 71 -1.193 -2.769 -6.296 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.015 -3.540 -8.151 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.432 -0.970 -7.462 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.107 -0.340 -6.455 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.911 -0.441 -8.221 1.00 0.31 H new ATOM 807 N ALA A 72 0.828 -1.855 -4.660 1.00 0.16 N ATOM 808 CA ALA A 72 1.168 -1.063 -3.492 1.00 0.15 C ATOM 809 C ALA A 72 2.628 -0.639 -3.583 1.00 0.17 C ATOM 810 O ALA A 72 2.957 0.536 -3.423 1.00 0.23 O ATOM 811 CB ALA A 72 0.883 -1.838 -2.214 1.00 0.16 C ATOM 0 H ALA A 72 0.372 -2.745 -4.457 1.00 0.16 H new ATOM 0 HA ALA A 72 0.548 -0.167 -3.464 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.145 -1.226 -1.351 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.176 -2.092 -2.171 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.476 -2.753 -2.203 1.00 0.16 H new ATOM 817 N HIS A 73 3.497 -1.602 -3.895 1.00 0.17 N ATOM 818 CA HIS A 73 4.914 -1.309 -4.065 1.00 0.23 C ATOM 819 C HIS A 73 5.057 -0.159 -5.057 1.00 0.25 C ATOM 820 O HIS A 73 5.762 0.820 -4.809 1.00 0.32 O ATOM 821 CB HIS A 73 5.678 -2.532 -4.590 1.00 0.27 C ATOM 822 CG HIS A 73 5.952 -3.582 -3.562 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.002 -3.507 -2.674 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.324 -4.757 -3.298 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.014 -4.585 -1.911 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.006 -5.357 -2.269 1.00 0.31 N ATOM 0 H HIS A 73 3.245 -2.581 -4.033 1.00 0.17 H new ATOM 0 HA HIS A 73 5.335 -1.039 -3.097 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.107 -2.979 -5.404 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.626 -2.198 -5.012 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.668 -2.737 -2.615 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.452 -5.146 -3.803 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.727 -4.798 -1.128 1.00 0.35 H new ATOM 834 N LYS A 74 4.366 -0.302 -6.189 1.00 0.23 N ATOM 835 CA LYS A 74 4.381 0.701 -7.247 1.00 0.28 C ATOM 836 C LYS A 74 3.892 2.051 -6.742 1.00 0.31 C ATOM 837 O LYS A 74 4.483 3.089 -7.043 1.00 0.54 O ATOM 838 CB LYS A 74 3.509 0.239 -8.418 1.00 0.37 C ATOM 839 CG LYS A 74 4.162 -0.845 -9.263 1.00 0.58 C ATOM 840 CD LYS A 74 3.279 -2.074 -9.406 1.00 0.64 C ATOM 841 CE LYS A 74 2.439 -2.011 -10.675 1.00 1.29 C ATOM 842 NZ LYS A 74 0.990 -2.210 -10.402 1.00 1.78 N ATOM 0 H LYS A 74 3.784 -1.114 -6.395 1.00 0.23 H new ATOM 0 HA LYS A 74 5.412 0.818 -7.582 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.561 -0.134 -8.031 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.280 1.096 -9.052 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.388 -0.445 -10.252 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.111 -1.133 -8.811 1.00 0.58 H new ATOM 0 HD2 LYS A 74 3.900 -2.970 -9.423 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.624 -2.156 -8.538 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.586 -1.045 -11.158 1.00 1.29 H new ATOM 0 HE3 LYS A 74 2.783 -2.773 -11.374 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 0.486 -2.362 -11.299 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 0.863 -3.040 -9.788 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 0.607 -1.367 -9.928 1.00 1.78 H new ATOM 856 N VAL A 75 2.813 2.032 -5.974 1.00 0.21 N ATOM 857 CA VAL A 75 2.245 3.255 -5.428 1.00 0.21 C ATOM 858 C VAL A 75 3.180 3.873 -4.401 1.00 0.21 C ATOM 859 O VAL A 75 3.593 5.024 -4.533 1.00 0.29 O ATOM 860 CB VAL A 75 0.877 2.987 -4.785 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.263 4.278 -4.256 1.00 0.24 C ATOM 862 CG2 VAL A 75 -0.030 2.321 -5.801 1.00 0.21 C ATOM 0 H VAL A 75 2.313 1.182 -5.715 1.00 0.21 H new ATOM 0 HA VAL A 75 2.114 3.954 -6.254 1.00 0.21 H new ATOM 0 HB VAL A 75 1.003 2.319 -3.933 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.706 4.062 -3.805 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.923 4.714 -3.506 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.132 4.982 -5.078 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -1.003 2.129 -5.349 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.154 2.976 -6.663 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.414 1.379 -6.122 1.00 0.21 H new ATOM 872 N ALA A 76 3.510 3.101 -3.373 1.00 0.14 N ATOM 873 CA ALA A 76 4.397 3.570 -2.317 1.00 0.16 C ATOM 874 C ALA A 76 5.621 4.261 -2.898 1.00 0.19 C ATOM 875 O ALA A 76 5.982 5.363 -2.481 1.00 0.24 O ATOM 876 CB ALA A 76 4.807 2.414 -1.422 1.00 0.16 C ATOM 0 H ALA A 76 3.176 2.145 -3.248 1.00 0.14 H new ATOM 0 HA ALA A 76 3.856 4.301 -1.716 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.470 2.779 -0.637 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.919 1.971 -0.970 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.327 1.661 -2.015 1.00 0.16 H new ATOM 882 N TRP A 77 6.245 3.620 -3.876 1.00 0.18 N ATOM 883 CA TRP A 77 7.414 4.198 -4.520 1.00 0.23 C ATOM 884 C TRP A 77 7.061 5.570 -5.078 1.00 0.26 C ATOM 885 O TRP A 77 7.822 6.520 -4.928 1.00 0.30 O ATOM 886 CB TRP A 77 7.943 3.290 -5.623 1.00 0.26 C ATOM 887 CG TRP A 77 9.014 2.356 -5.152 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.937 1.002 -5.105 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.311 2.703 -4.652 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.108 0.474 -4.620 1.00 0.32 N ATOM 891 CE2 TRP A 77 10.970 1.498 -4.334 1.00 0.30 C ATOM 892 CE3 TRP A 77 10.983 3.910 -4.448 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.263 1.468 -3.821 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.267 3.878 -3.938 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.896 2.665 -3.630 1.00 0.50 C ATOM 0 H TRP A 77 5.964 2.708 -4.238 1.00 0.18 H new ATOM 0 HA TRP A 77 8.204 4.304 -3.777 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.118 2.709 -6.034 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.335 3.904 -6.434 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.077 0.422 -5.406 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.304 -0.519 -4.494 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.508 4.851 -4.684 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.749 0.533 -3.582 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.795 4.806 -3.774 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.901 2.675 -3.234 1.00 0.50 H new ATOM 906 N ALA A 78 5.888 5.671 -5.702 1.00 0.24 N ATOM 907 CA ALA A 78 5.433 6.943 -6.255 1.00 0.27 C ATOM 908 C ALA A 78 5.547 8.041 -5.198 1.00 0.29 C ATOM 909 O ALA A 78 6.042 9.132 -5.474 1.00 0.39 O ATOM 910 CB ALA A 78 4.000 6.826 -6.766 1.00 0.27 C ATOM 0 H ALA A 78 5.241 4.894 -5.836 1.00 0.24 H new ATOM 0 HA ALA A 78 6.068 7.207 -7.100 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.680 7.785 -7.174 1.00 0.27 H new ATOM 0 HB2 ALA A 78 3.953 6.066 -7.546 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.342 6.544 -5.944 1.00 0.27 H new ATOM 916 N ALA A 79 5.117 7.723 -3.977 1.00 0.24 N ATOM 917 CA ALA A 79 5.205 8.657 -2.868 1.00 0.24 C ATOM 918 C ALA A 79 6.670 8.924 -2.565 1.00 0.25 C ATOM 919 O ALA A 79 7.088 10.071 -2.405 1.00 0.32 O ATOM 920 CB ALA A 79 4.489 8.092 -1.648 1.00 0.23 C ATOM 0 H ALA A 79 4.704 6.822 -3.736 1.00 0.24 H new ATOM 0 HA ALA A 79 4.719 9.596 -3.133 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.562 8.801 -0.823 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.440 7.921 -1.889 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.953 7.149 -1.358 1.00 0.23 H new ATOM 926 N VAL A 80 7.448 7.847 -2.509 1.00 0.21 N ATOM 927 CA VAL A 80 8.867 7.940 -2.252 1.00 0.22 C ATOM 928 C VAL A 80 9.545 8.794 -3.322 1.00 0.26 C ATOM 929 O VAL A 80 10.285 9.718 -3.005 1.00 0.31 O ATOM 930 CB VAL A 80 9.509 6.536 -2.194 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.016 6.653 -2.061 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.934 5.745 -1.029 1.00 0.20 C ATOM 0 H VAL A 80 7.108 6.894 -2.641 1.00 0.21 H new ATOM 0 HA VAL A 80 9.008 8.418 -1.282 1.00 0.22 H new ATOM 0 HB VAL A 80 9.283 6.007 -3.120 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.456 5.657 -2.021 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.416 7.192 -2.919 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.260 7.194 -1.147 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.394 4.757 -0.998 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.139 6.270 -0.096 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.857 5.640 -1.157 1.00 0.20 H new ATOM 942 N LYS A 81 9.285 8.491 -4.590 1.00 0.25 N ATOM 943 CA LYS A 81 9.870 9.242 -5.695 1.00 0.31 C ATOM 944 C LYS A 81 9.386 10.693 -5.704 1.00 0.40 C ATOM 945 O LYS A 81 9.973 11.548 -6.368 1.00 0.66 O ATOM 946 CB LYS A 81 9.513 8.575 -7.022 1.00 0.36 C ATOM 947 CG LYS A 81 10.054 7.162 -7.151 1.00 0.45 C ATOM 948 CD LYS A 81 9.697 6.543 -8.494 1.00 0.73 C ATOM 949 CE LYS A 81 9.835 5.029 -8.463 1.00 0.68 C ATOM 950 NZ LYS A 81 10.717 4.529 -9.555 1.00 1.55 N ATOM 0 H LYS A 81 8.671 7.729 -4.878 1.00 0.25 H new ATOM 0 HA LYS A 81 10.952 9.245 -5.562 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.428 8.552 -7.129 1.00 0.36 H new ATOM 0 HB3 LYS A 81 9.901 9.181 -7.841 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.138 7.175 -7.033 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.653 6.544 -6.347 1.00 0.45 H new ATOM 0 HD2 LYS A 81 8.674 6.811 -8.759 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.345 6.953 -9.269 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.240 4.721 -7.499 1.00 0.68 H new ATOM 0 HE3 LYS A 81 8.849 4.573 -8.555 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.785 3.493 -9.499 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 10.317 4.801 -10.476 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 11.665 4.944 -9.453 1.00 1.55 H new ATOM 964 N HIS A 82 8.317 10.963 -4.961 1.00 0.32 N ATOM 965 CA HIS A 82 7.757 12.310 -4.877 1.00 0.37 C ATOM 966 C HIS A 82 8.463 13.123 -3.797 1.00 0.61 C ATOM 967 O HIS A 82 8.841 14.274 -4.015 1.00 1.20 O ATOM 968 CB HIS A 82 6.257 12.243 -4.581 1.00 0.54 C ATOM 969 CG HIS A 82 5.473 13.359 -5.199 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.513 13.158 -6.166 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.510 14.697 -4.981 1.00 1.16 C ATOM 972 CE1 HIS A 82 3.991 14.319 -6.519 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.579 15.269 -5.814 1.00 1.00 N ATOM 0 H HIS A 82 7.819 10.266 -4.407 1.00 0.32 H new ATOM 0 HA HIS A 82 7.909 12.802 -5.838 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.866 11.292 -4.943 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.107 12.259 -3.501 1.00 0.54 H new ATOM 0 HD2 HIS A 82 6.151 15.216 -4.283 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.217 14.466 -7.257 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.375 16.266 -5.878 1.00 1.00 H new ATOM 981 N GLU A 83 8.623 12.514 -2.627 1.00 0.36 N ATOM 982 CA GLU A 83 9.271 13.166 -1.492 1.00 0.48 C ATOM 983 C GLU A 83 10.746 12.800 -1.406 1.00 0.45 C ATOM 984 O GLU A 83 11.497 13.410 -0.650 1.00 0.86 O ATOM 985 CB GLU A 83 8.558 12.779 -0.196 1.00 0.65 C ATOM 986 CG GLU A 83 7.069 12.526 -0.382 1.00 0.70 C ATOM 987 CD GLU A 83 6.225 13.070 0.756 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.800 13.666 1.691 1.00 1.20 O ATOM 989 OE2 GLU A 83 4.990 12.898 0.712 1.00 1.34 O ATOM 0 H GLU A 83 8.310 11.562 -2.438 1.00 0.36 H new ATOM 0 HA GLU A 83 9.203 14.244 -1.638 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.024 11.882 0.213 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.696 13.573 0.538 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.743 12.981 -1.317 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.898 11.453 -0.473 1.00 0.70 H new ATOM 996 N TYR A 84 11.148 11.790 -2.166 1.00 0.32 N ATOM 997 CA TYR A 84 12.533 11.328 -2.165 1.00 0.35 C ATOM 998 C TYR A 84 13.055 11.127 -3.587 1.00 0.39 C ATOM 999 O TYR A 84 12.297 10.801 -4.503 1.00 0.45 O ATOM 1000 CB TYR A 84 12.658 10.033 -1.353 1.00 0.30 C ATOM 1001 CG TYR A 84 12.644 10.269 0.142 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.446 10.432 0.822 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.825 10.347 0.867 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.426 10.666 2.185 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.812 10.585 2.229 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.611 10.744 2.882 1.00 0.29 C ATOM 1007 OH TYR A 84 12.594 10.982 4.237 1.00 0.36 O ATOM 0 H TYR A 84 10.533 11.272 -2.794 1.00 0.32 H new ATOM 0 HA TYR A 84 13.146 12.098 -1.696 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.839 9.364 -1.617 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.584 9.527 -1.627 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.514 10.375 0.279 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.770 10.220 0.359 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.485 10.787 2.701 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.740 10.646 2.778 1.00 0.36 H new ATOM 0 HH TYR A 84 13.513 11.006 4.576 1.00 0.36 H new ATOM 1017 N ALA A 85 14.357 11.334 -3.758 1.00 0.44 N ATOM 1018 CA ALA A 85 15.006 11.191 -5.057 1.00 0.51 C ATOM 1019 C ALA A 85 16.132 10.168 -4.996 1.00 0.64 C ATOM 1020 O ALA A 85 16.815 10.053 -3.985 1.00 0.68 O ATOM 1021 CB ALA A 85 15.554 12.535 -5.516 1.00 0.52 C ATOM 0 H ALA A 85 14.989 11.604 -3.004 1.00 0.44 H new ATOM 0 HA ALA A 85 14.262 10.840 -5.772 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.037 12.419 -6.486 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.737 13.251 -5.601 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.281 12.898 -4.790 1.00 0.52 H new ATOM 1027 N LYS A 86 16.326 9.432 -6.090 1.00 0.80 N ATOM 1028 CA LYS A 86 17.383 8.427 -6.150 1.00 1.00 C ATOM 1029 C LYS A 86 18.615 8.976 -6.861 1.00 1.41 C ATOM 1030 O LYS A 86 18.546 9.352 -8.031 1.00 1.94 O ATOM 1031 CB LYS A 86 16.898 7.170 -6.872 1.00 1.31 C ATOM 1032 CG LYS A 86 17.767 5.948 -6.610 1.00 1.31 C ATOM 1033 CD LYS A 86 17.239 4.723 -7.340 1.00 1.52 C ATOM 1034 CE LYS A 86 17.470 4.820 -8.840 1.00 2.11 C ATOM 1035 NZ LYS A 86 16.251 4.454 -9.616 1.00 3.09 N ATOM 0 H LYS A 86 15.769 9.513 -6.940 1.00 0.80 H new ATOM 0 HA LYS A 86 17.649 8.169 -5.125 1.00 1.00 H new ATOM 0 HB2 LYS A 86 15.876 6.953 -6.561 1.00 1.31 H new ATOM 0 HB3 LYS A 86 16.871 7.364 -7.944 1.00 1.31 H new ATOM 0 HG2 LYS A 86 18.789 6.151 -6.930 1.00 1.31 H new ATOM 0 HG3 LYS A 86 17.802 5.748 -5.539 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.729 3.829 -6.953 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.173 4.613 -7.142 1.00 1.52 H new ATOM 0 HE2 LYS A 86 17.771 5.836 -9.096 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.292 4.163 -9.124 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 16.451 4.533 -10.634 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 15.977 3.476 -9.392 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 15.473 5.097 -9.365 1.00 3.09 H new ATOM 1049 N GLY A 87 19.742 9.013 -6.157 1.00 1.29 N ATOM 1050 CA GLY A 87 20.965 9.510 -6.756 1.00 1.77 C ATOM 1051 C GLY A 87 21.598 8.494 -7.690 1.00 2.25 C ATOM 1052 O GLY A 87 20.931 7.563 -8.139 1.00 2.39 O ATOM 0 H GLY A 87 19.829 8.709 -5.187 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.752 10.425 -7.308 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.674 9.770 -5.970 1.00 1.77 H new ATOM 1056 N ASP A 88 22.879 8.675 -7.990 1.00 2.65 N ATOM 1057 CA ASP A 88 23.581 7.764 -8.887 1.00 3.15 C ATOM 1058 C ASP A 88 24.279 6.640 -8.124 1.00 2.99 C ATOM 1059 O ASP A 88 25.330 6.156 -8.547 1.00 3.40 O ATOM 1060 CB ASP A 88 24.603 8.531 -9.726 1.00 3.64 C ATOM 1061 CG ASP A 88 25.551 9.354 -8.877 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.665 9.067 -7.667 1.00 4.11 O ATOM 1063 OD2 ASP A 88 26.178 10.286 -9.422 1.00 4.30 O ATOM 0 H ASP A 88 23.450 9.439 -7.628 1.00 2.65 H new ATOM 0 HA ASP A 88 22.836 7.312 -9.542 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.178 7.826 -10.327 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.079 9.188 -10.420 1.00 3.64 H new ATOM 1068 N ASP A 89 23.689 6.212 -7.012 1.00 2.50 N ATOM 1069 CA ASP A 89 24.262 5.127 -6.216 1.00 2.33 C ATOM 1070 C ASP A 89 23.203 4.087 -5.838 1.00 1.98 C ATOM 1071 O ASP A 89 23.462 3.180 -5.045 1.00 1.80 O ATOM 1072 CB ASP A 89 24.895 5.680 -4.953 1.00 2.17 C ATOM 1073 CG ASP A 89 26.184 6.432 -5.223 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.442 6.770 -6.398 1.00 3.51 O ATOM 1075 OD2 ASP A 89 26.935 6.687 -4.258 1.00 3.11 O ATOM 0 H ASP A 89 22.820 6.596 -6.642 1.00 2.50 H new ATOM 0 HA ASP A 89 25.022 4.639 -6.827 1.00 2.33 H new ATOM 0 HB2 ASP A 89 24.188 6.346 -4.459 1.00 2.17 H new ATOM 0 HB3 ASP A 89 25.096 4.860 -4.263 1.00 2.17 H new ATOM 1080 N ASP A 90 22.009 4.239 -6.398 1.00 2.01 N ATOM 1081 CA ASP A 90 20.892 3.349 -6.131 1.00 1.83 C ATOM 1082 C ASP A 90 20.345 3.602 -4.740 1.00 1.46 C ATOM 1083 O ASP A 90 19.834 2.700 -4.093 1.00 1.56 O ATOM 1084 CB ASP A 90 21.306 1.897 -6.266 1.00 2.05 C ATOM 1085 CG ASP A 90 20.121 0.957 -6.369 1.00 2.47 C ATOM 1086 OD1 ASP A 90 19.279 1.157 -7.270 1.00 2.68 O ATOM 1087 OD2 ASP A 90 20.036 0.017 -5.551 1.00 2.98 O ATOM 0 H ASP A 90 21.790 4.989 -7.054 1.00 2.01 H new ATOM 0 HA ASP A 90 20.114 3.553 -6.867 1.00 1.83 H new ATOM 0 HB2 ASP A 90 21.933 1.783 -7.151 1.00 2.05 H new ATOM 0 HB3 ASP A 90 21.914 1.616 -5.406 1.00 2.05 H new ATOM 1092 N LYS A 91 20.451 4.843 -4.296 1.00 1.26 N ATOM 1093 CA LYS A 91 19.960 5.232 -2.986 1.00 0.94 C ATOM 1094 C LYS A 91 19.085 6.466 -3.126 1.00 0.97 C ATOM 1095 O LYS A 91 19.161 7.166 -4.135 1.00 1.41 O ATOM 1096 CB LYS A 91 21.127 5.505 -2.042 1.00 1.05 C ATOM 1097 CG LYS A 91 21.952 4.269 -1.723 1.00 0.97 C ATOM 1098 CD LYS A 91 23.216 4.616 -0.948 1.00 1.26 C ATOM 1099 CE LYS A 91 24.450 4.010 -1.597 1.00 1.48 C ATOM 1100 NZ LYS A 91 25.589 3.906 -0.643 1.00 2.02 N ATOM 0 H LYS A 91 20.876 5.603 -4.828 1.00 1.26 H new ATOM 0 HA LYS A 91 19.368 4.420 -2.564 1.00 0.94 H new ATOM 0 HB2 LYS A 91 21.775 6.260 -2.488 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.742 5.924 -1.113 1.00 1.05 H new ATOM 0 HG2 LYS A 91 21.350 3.570 -1.142 1.00 0.97 H new ATOM 0 HG3 LYS A 91 22.222 3.763 -2.650 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.326 5.699 -0.895 1.00 1.26 H new ATOM 0 HD3 LYS A 91 23.127 4.254 0.076 1.00 1.26 H new ATOM 0 HE2 LYS A 91 24.208 3.019 -1.981 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.747 4.619 -2.451 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 26.410 3.488 -1.126 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.838 4.854 -0.295 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 25.316 3.303 0.159 1.00 2.02 H new ATOM 1114 N TRP A 92 18.236 6.724 -2.140 1.00 0.52 N ATOM 1115 CA TRP A 92 17.340 7.870 -2.217 1.00 0.45 C ATOM 1116 C TRP A 92 17.605 8.907 -1.131 1.00 0.43 C ATOM 1117 O TRP A 92 18.214 8.618 -0.104 1.00 0.52 O ATOM 1118 CB TRP A 92 15.887 7.406 -2.146 1.00 0.42 C ATOM 1119 CG TRP A 92 15.547 6.403 -3.203 1.00 0.49 C ATOM 1120 CD1 TRP A 92 15.952 5.104 -3.248 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.743 6.617 -4.367 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.450 4.491 -4.370 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.705 5.398 -5.074 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.052 7.715 -4.884 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.004 5.249 -6.265 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.357 7.566 -6.069 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.338 6.339 -6.745 1.00 0.75 C ATOM 0 H TRP A 92 18.149 6.166 -1.291 1.00 0.52 H new ATOM 0 HA TRP A 92 17.532 8.354 -3.174 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.696 6.972 -1.165 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.229 8.269 -2.246 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.577 4.625 -2.509 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.607 3.519 -4.635 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.061 8.663 -4.367 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 13.987 4.306 -6.791 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.820 8.408 -6.480 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.783 6.254 -7.668 1.00 0.75 H new ATOM 1138 N HIS A 93 17.114 10.118 -1.383 1.00 0.40 N ATOM 1139 CA HIS A 93 17.240 11.241 -0.459 1.00 0.48 C ATOM 1140 C HIS A 93 15.985 12.099 -0.570 1.00 0.48 C ATOM 1141 O HIS A 93 15.491 12.327 -1.672 1.00 0.46 O ATOM 1142 CB HIS A 93 18.486 12.072 -0.776 1.00 0.62 C ATOM 1143 CG HIS A 93 18.560 12.526 -2.201 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.403 13.843 -2.581 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.772 11.833 -3.344 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.516 13.940 -3.892 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.741 12.735 -4.381 1.00 0.95 N ATOM 0 H HIS A 93 16.614 10.349 -2.241 1.00 0.40 H new ATOM 0 HA HIS A 93 17.347 10.866 0.559 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.505 12.945 -0.124 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.373 11.483 -0.545 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.935 10.769 -3.426 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.438 14.851 -4.467 1.00 1.15 H new ATOM 0 HE2 HIS A 93 18.871 12.510 -5.367 1.00 0.95 H new ATOM 1155 N LYS A 94 15.439 12.539 0.558 1.00 0.49 N ATOM 1156 CA LYS A 94 14.208 13.322 0.520 1.00 0.48 C ATOM 1157 C LYS A 94 14.326 14.552 -0.356 1.00 0.49 C ATOM 1158 O LYS A 94 15.164 15.426 -0.134 1.00 0.51 O ATOM 1159 CB LYS A 94 13.726 13.741 1.905 1.00 0.58 C ATOM 1160 CG LYS A 94 12.228 14.027 1.925 1.00 0.57 C ATOM 1161 CD LYS A 94 11.773 14.614 3.251 1.00 0.75 C ATOM 1162 CE LYS A 94 10.258 14.761 3.305 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.735 14.621 4.693 1.00 0.93 N ATOM 0 H LYS A 94 15.818 12.373 1.490 1.00 0.49 H new ATOM 0 HA LYS A 94 13.468 12.650 0.085 1.00 0.48 H new ATOM 0 HB2 LYS A 94 13.954 12.953 2.622 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.269 14.630 2.225 1.00 0.58 H new ATOM 0 HG2 LYS A 94 11.981 14.719 1.120 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.681 13.104 1.731 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.107 13.974 4.067 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.240 15.588 3.398 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.973 15.735 2.906 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.797 14.008 2.666 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.767 14.242 4.663 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.345 13.972 5.230 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.727 15.552 5.157 1.00 0.93 H new ATOM 1177 N LYS A 95 13.440 14.609 -1.333 1.00 0.52 N ATOM 1178 CA LYS A 95 13.361 15.713 -2.261 1.00 0.58 C ATOM 1179 C LYS A 95 12.574 16.859 -1.629 1.00 0.68 C ATOM 1180 O LYS A 95 13.150 17.810 -1.104 1.00 0.93 O ATOM 1181 CB LYS A 95 12.682 15.246 -3.542 1.00 0.56 C ATOM 1182 CG LYS A 95 13.620 14.541 -4.499 1.00 0.56 C ATOM 1183 CD LYS A 95 14.255 15.514 -5.475 1.00 0.65 C ATOM 1184 CE LYS A 95 13.455 15.607 -6.762 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.105 16.502 -7.758 1.00 1.87 N ATOM 0 H LYS A 95 12.748 13.879 -1.503 1.00 0.52 H new ATOM 0 HA LYS A 95 14.364 16.068 -2.499 1.00 0.58 H new ATOM 0 HB2 LYS A 95 11.864 14.573 -3.286 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.241 16.107 -4.045 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.400 14.029 -3.935 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.072 13.777 -5.050 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.324 16.500 -5.015 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.273 15.195 -5.699 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.340 14.611 -7.190 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.454 15.977 -6.541 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.527 16.538 -8.622 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.192 17.459 -7.360 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.050 16.136 -7.989 1.00 1.87 H new ATOM 1199 N SER A 96 11.248 16.752 -1.688 1.00 0.74 N ATOM 1200 CA SER A 96 10.366 17.771 -1.127 1.00 0.87 C ATOM 1201 C SER A 96 10.147 17.540 0.366 1.00 0.86 C ATOM 1202 O SER A 96 10.468 18.450 1.159 1.00 1.19 O ATOM 1203 CB SER A 96 9.019 17.770 -1.853 1.00 1.27 C ATOM 1204 OG SER A 96 9.001 18.736 -2.890 1.00 1.84 O ATOM 1205 OXT SER A 96 9.654 16.452 0.729 1.00 1.65 O ATOM 0 H SER A 96 10.761 15.967 -2.120 1.00 0.74 H new ATOM 0 HA SER A 96 10.845 18.741 -1.263 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.827 16.781 -2.269 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.219 17.978 -1.143 1.00 1.27 H new ATOM 0 HG SER A 96 8.131 18.716 -3.341 1.00 1.84 H new TER 1211 SER A 96