USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 439 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 52 HIS : no HE2:sc= 0.909 K(o=1,f=-5.5!) USER MOD Set 1.2: A 66 TYR OH : rot -149:sc= 0.12 USER MOD Set 2.1: A 37 CYS SG : rot 157:sc= 2.44 USER MOD Set 2.2: A 40 CYS SG : rot -41:sc= 1.27! USER MOD Set 2.3: A 58 CYS SG : rot -128:sc= 0.954 USER MOD Set 2.4: A 61 CYS SG : rot 78:sc= -1.1 USER MOD Set 3.1: A 32 LYS NZ :NH3+ 154:sc= 1.19 (180deg=0) USER MOD Set 3.2: A 33 THR OG1 : rot 96:sc= 2.26 USER MOD Set 4.1: A 10 CYS SG : rot 134:sc= 1.68 USER MOD Set 4.2: A 13 CYS SG : rot 129:sc= -0.14 USER MOD Set 4.3: A 31 HIS : no HD1:sc= -4.97! C(o=-5.3!,f=-8.6!) USER MOD Set 4.4: A 34 CYS SG : rot -168:sc= -1.85! USER MOD Set 5.1: A 16 THR OG1 : rot 115:sc= 1.53 USER MOD Set 5.2: A 18 TYR OH : rot 180:sc= 0.959 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0156 X(o=-0.016,f=-0.0082) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 25 CYS SG : rot 179:sc= -1.8! USER MOD Single : A 26 ASN : amide:sc= 1.01 K(o=1,f=-0.74) USER MOD Single : A 29 SER OG : rot -137:sc= 0.74 USER MOD Single : A 36 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-0.29) USER MOD Single : A 38 MET CE :methyl -169:sc= -1.37 (180deg=-1.76!) USER MOD Single : A 42 LYS NZ :NH3+ -108:sc= 0.147 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.00748 USER MOD Single : A 48 THR OG1 : rot -135:sc= 1.77 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 100:sc= -0.0871 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= -0.0214 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 8 -15.552 2.154 6.342 1.00 0.78 N ATOM 9 CA ALA A 8 -14.206 2.625 6.641 1.00 0.71 C ATOM 10 C ALA A 8 -13.637 3.385 5.448 1.00 0.62 C ATOM 11 O ALA A 8 -14.314 3.542 4.432 1.00 0.61 O ATOM 12 CB ALA A 8 -13.311 1.448 6.999 1.00 0.79 C ATOM 0 HA ALA A 8 -14.249 3.303 7.493 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -12.307 1.809 7.221 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -13.714 0.937 7.873 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -13.270 0.754 6.160 1.00 0.79 H new ATOM 18 N LYS A 9 -12.397 3.838 5.554 1.00 0.61 N ATOM 19 CA LYS A 9 -11.778 4.575 4.472 1.00 0.57 C ATOM 20 C LYS A 9 -10.519 3.854 4.033 1.00 0.52 C ATOM 21 O LYS A 9 -9.697 3.453 4.860 1.00 0.59 O ATOM 22 CB LYS A 9 -11.465 6.025 4.875 1.00 0.68 C ATOM 23 CG LYS A 9 -10.461 6.171 6.008 1.00 1.33 C ATOM 24 CD LYS A 9 -10.041 7.624 6.191 1.00 1.76 C ATOM 25 CE LYS A 9 -9.326 8.166 4.957 1.00 1.79 C ATOM 26 NZ LYS A 9 -8.998 9.611 5.089 1.00 2.42 N ATOM 0 H LYS A 9 -11.806 3.707 6.375 1.00 0.61 H new ATOM 0 HA LYS A 9 -12.480 4.623 3.639 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.086 6.556 4.002 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -12.394 6.515 5.167 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -10.897 5.797 6.934 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -9.583 5.560 5.800 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -10.921 8.233 6.399 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -9.384 7.706 7.057 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -8.409 7.600 4.792 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -9.955 8.016 4.079 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.513 9.937 4.228 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -9.874 10.155 5.220 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -8.377 9.752 5.911 1.00 2.42 H new ATOM 40 N CYS A 10 -10.400 3.665 2.731 1.00 0.45 N ATOM 41 CA CYS A 10 -9.272 2.954 2.156 1.00 0.43 C ATOM 42 C CYS A 10 -7.963 3.642 2.509 1.00 0.55 C ATOM 43 O CYS A 10 -7.857 4.866 2.487 1.00 0.63 O ATOM 44 CB CYS A 10 -9.440 2.889 0.644 1.00 0.39 C ATOM 45 SG CYS A 10 -8.250 1.823 -0.238 1.00 0.42 S ATOM 0 H CYS A 10 -11.078 3.998 2.046 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.243 1.944 2.566 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.448 2.537 0.423 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.360 3.900 0.244 1.00 0.39 H new ATOM 0 HG CYS A 10 -8.886 1.074 -1.089 1.00 0.42 H new ATOM 50 N GLY A 11 -6.991 2.838 2.895 1.00 0.61 N ATOM 51 CA GLY A 11 -5.644 3.335 3.093 1.00 0.74 C ATOM 52 C GLY A 11 -5.023 3.851 1.805 1.00 0.76 C ATOM 53 O GLY A 11 -4.112 4.681 1.838 1.00 0.91 O ATOM 0 H GLY A 11 -7.109 1.841 3.077 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -5.660 4.136 3.832 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.021 2.538 3.500 1.00 0.74 H new ATOM 57 N ALA A 12 -5.519 3.368 0.668 1.00 0.67 N ATOM 58 CA ALA A 12 -5.022 3.805 -0.635 1.00 0.75 C ATOM 59 C ALA A 12 -5.934 4.876 -1.221 1.00 0.75 C ATOM 60 O ALA A 12 -5.486 5.974 -1.559 1.00 0.94 O ATOM 61 CB ALA A 12 -4.909 2.623 -1.588 1.00 0.74 C ATOM 0 H ALA A 12 -6.265 2.674 0.622 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.029 4.233 -0.498 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.537 2.968 -2.553 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.219 1.887 -1.175 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -5.890 2.166 -1.719 1.00 0.74 H new ATOM 67 N CYS A 13 -7.217 4.553 -1.324 1.00 0.60 N ATOM 68 CA CYS A 13 -8.210 5.498 -1.811 1.00 0.62 C ATOM 69 C CYS A 13 -8.543 6.511 -0.717 1.00 0.65 C ATOM 70 O CYS A 13 -8.042 6.429 0.399 1.00 0.77 O ATOM 71 CB CYS A 13 -9.511 4.769 -2.192 1.00 0.64 C ATOM 72 SG CYS A 13 -9.348 3.419 -3.407 1.00 0.57 S ATOM 0 H CYS A 13 -7.594 3.639 -1.075 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.796 5.999 -2.686 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -9.954 4.361 -1.284 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.213 5.503 -2.587 1.00 0.64 H new ATOM 0 HG CYS A 13 -9.924 2.348 -2.946 1.00 0.57 H new ATOM 77 N GLU A 14 -9.372 7.477 -1.055 1.00 0.67 N ATOM 78 CA GLU A 14 -10.094 8.236 -0.048 1.00 0.72 C ATOM 79 C GLU A 14 -11.549 7.827 -0.135 1.00 0.67 C ATOM 80 O GLU A 14 -12.443 8.440 0.451 1.00 0.79 O ATOM 81 CB GLU A 14 -9.925 9.740 -0.242 1.00 0.86 C ATOM 82 CG GLU A 14 -8.515 10.223 0.038 1.00 1.40 C ATOM 83 CD GLU A 14 -8.388 11.725 -0.047 1.00 2.08 C ATOM 84 OE1 GLU A 14 -8.105 12.237 -1.147 1.00 2.73 O ATOM 85 OE2 GLU A 14 -8.572 12.397 0.984 1.00 2.67 O ATOM 0 H GLU A 14 -9.564 7.757 -2.017 1.00 0.67 H new ATOM 0 HA GLU A 14 -9.695 8.018 0.943 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.195 10.001 -1.265 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -10.619 10.265 0.414 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.212 9.892 1.031 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -7.829 9.763 -0.674 1.00 1.40 H new ATOM 92 N LYS A 15 -11.744 6.762 -0.895 1.00 0.58 N ATOM 93 CA LYS A 15 -13.037 6.144 -1.083 1.00 0.57 C ATOM 94 C LYS A 15 -13.325 5.222 0.089 1.00 0.51 C ATOM 95 O LYS A 15 -12.420 4.869 0.854 1.00 0.56 O ATOM 96 CB LYS A 15 -13.038 5.348 -2.391 1.00 0.59 C ATOM 97 CG LYS A 15 -12.673 6.184 -3.610 1.00 0.72 C ATOM 98 CD LYS A 15 -12.305 5.319 -4.808 1.00 1.27 C ATOM 99 CE LYS A 15 -13.462 4.445 -5.261 1.00 1.74 C ATOM 100 NZ LYS A 15 -13.108 3.625 -6.452 1.00 2.39 N ATOM 0 H LYS A 15 -10.992 6.298 -1.405 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.810 6.911 -1.135 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.334 4.520 -2.304 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.026 4.912 -2.541 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.513 6.828 -3.872 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -11.836 6.837 -3.364 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -11.990 5.958 -5.633 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -11.454 4.688 -4.551 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -13.761 3.788 -4.444 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -14.321 5.074 -5.496 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -13.925 3.044 -6.728 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -12.847 4.252 -7.240 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -12.305 3.006 -6.221 1.00 2.39 H new ATOM 114 N THR A 16 -14.570 4.833 0.222 1.00 0.51 N ATOM 115 CA THR A 16 -14.995 4.019 1.335 1.00 0.52 C ATOM 116 C THR A 16 -14.682 2.543 1.121 1.00 0.44 C ATOM 117 O THR A 16 -14.893 1.995 0.037 1.00 0.43 O ATOM 118 CB THR A 16 -16.501 4.191 1.561 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.111 4.742 0.382 1.00 1.00 O ATOM 120 CG2 THR A 16 -16.774 5.093 2.754 1.00 1.09 C ATOM 0 H THR A 16 -15.314 5.070 -0.435 1.00 0.51 H new ATOM 0 HA THR A 16 -14.441 4.354 2.212 1.00 0.52 H new ATOM 0 HB THR A 16 -16.930 3.211 1.769 1.00 0.63 H new ATOM 0 HG1 THR A 16 -17.727 4.085 -0.005 1.00 1.00 H new ATOM 0 HG21 THR A 16 -17.850 5.198 2.892 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.334 4.654 3.650 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.333 6.074 2.577 1.00 1.09 H new ATOM 128 N VAL A 17 -14.166 1.913 2.166 1.00 0.44 N ATOM 129 CA VAL A 17 -13.949 0.479 2.172 1.00 0.41 C ATOM 130 C VAL A 17 -15.146 -0.210 2.797 1.00 0.45 C ATOM 131 O VAL A 17 -15.588 0.163 3.888 1.00 0.53 O ATOM 132 CB VAL A 17 -12.665 0.095 2.943 1.00 0.41 C ATOM 133 CG1 VAL A 17 -12.656 -1.383 3.306 1.00 0.46 C ATOM 134 CG2 VAL A 17 -11.445 0.415 2.115 1.00 0.45 C ATOM 0 H VAL A 17 -13.888 2.381 3.028 1.00 0.44 H new ATOM 0 HA VAL A 17 -13.825 0.153 1.139 1.00 0.41 H new ATOM 0 HB VAL A 17 -12.647 0.677 3.865 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -11.740 -1.619 3.847 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -13.517 -1.608 3.935 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -12.705 -1.981 2.396 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -10.547 0.140 2.669 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -11.482 -0.146 1.181 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -11.424 1.483 1.896 1.00 0.45 H new ATOM 144 N TYR A 18 -15.676 -1.198 2.100 1.00 0.47 N ATOM 145 CA TYR A 18 -16.823 -1.927 2.590 1.00 0.56 C ATOM 146 C TYR A 18 -16.409 -3.356 2.877 1.00 0.58 C ATOM 147 O TYR A 18 -15.384 -3.812 2.374 1.00 0.60 O ATOM 148 CB TYR A 18 -17.945 -1.910 1.553 1.00 0.66 C ATOM 149 CG TYR A 18 -18.306 -0.526 1.060 1.00 0.76 C ATOM 150 CD1 TYR A 18 -18.878 0.411 1.910 1.00 1.28 C ATOM 151 CD2 TYR A 18 -18.068 -0.157 -0.258 1.00 1.23 C ATOM 152 CE1 TYR A 18 -19.205 1.676 1.461 1.00 1.41 C ATOM 153 CE2 TYR A 18 -18.392 1.104 -0.714 1.00 1.37 C ATOM 154 CZ TYR A 18 -18.960 2.015 0.148 1.00 1.14 C ATOM 155 OH TYR A 18 -19.286 3.271 -0.309 1.00 1.36 O ATOM 0 H TYR A 18 -15.328 -1.511 1.194 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.190 -1.456 3.502 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -17.648 -2.522 0.701 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -18.832 -2.374 1.985 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -19.071 0.147 2.939 1.00 1.28 H new ATOM 0 HD2 TYR A 18 -17.622 -0.869 -0.937 1.00 1.23 H new ATOM 0 HE1 TYR A 18 -19.649 2.394 2.134 1.00 1.41 H new ATOM 0 HE2 TYR A 18 -18.201 1.375 -1.742 1.00 1.37 H new ATOM 0 HH TYR A 18 -19.047 3.347 -1.256 1.00 1.36 H new ATOM 165 N HIS A 19 -17.205 -4.071 3.666 1.00 0.68 N ATOM 166 CA HIS A 19 -16.928 -5.476 3.948 1.00 0.77 C ATOM 167 C HIS A 19 -16.970 -6.299 2.660 1.00 0.74 C ATOM 168 O HIS A 19 -16.569 -7.462 2.643 1.00 0.84 O ATOM 169 CB HIS A 19 -17.892 -6.046 5.004 1.00 0.96 C ATOM 170 CG HIS A 19 -19.350 -5.960 4.662 1.00 1.40 C ATOM 171 ND1 HIS A 19 -20.206 -5.051 5.244 1.00 2.25 N ATOM 172 CD2 HIS A 19 -20.111 -6.708 3.830 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.427 -5.240 4.785 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.399 -6.241 3.924 1.00 2.37 N ATOM 0 H HIS A 19 -18.042 -3.704 4.119 1.00 0.68 H new ATOM 0 HA HIS A 19 -15.923 -5.540 4.365 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -17.638 -7.092 5.175 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -17.726 -5.520 5.944 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -19.769 -7.521 3.207 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.302 -4.672 5.065 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.202 -6.607 3.413 1.00 2.37 H new ATOM 183 N ALA A 20 -17.468 -5.670 1.594 1.00 0.68 N ATOM 184 CA ALA A 20 -17.424 -6.228 0.249 1.00 0.76 C ATOM 185 C ALA A 20 -16.010 -6.670 -0.119 1.00 0.67 C ATOM 186 O ALA A 20 -15.804 -7.780 -0.609 1.00 0.86 O ATOM 187 CB ALA A 20 -17.908 -5.185 -0.748 1.00 0.86 C ATOM 0 H ALA A 20 -17.915 -4.754 1.644 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.073 -7.103 0.219 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -17.875 -5.601 -1.755 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -18.932 -4.898 -0.507 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.264 -4.307 -0.698 1.00 0.86 H new ATOM 193 N GLU A 21 -15.039 -5.798 0.121 1.00 0.49 N ATOM 194 CA GLU A 21 -13.652 -6.116 -0.176 1.00 0.51 C ATOM 195 C GLU A 21 -12.723 -5.571 0.901 1.00 0.42 C ATOM 196 O GLU A 21 -11.647 -5.052 0.609 1.00 0.49 O ATOM 197 CB GLU A 21 -13.246 -5.592 -1.558 1.00 0.70 C ATOM 198 CG GLU A 21 -13.243 -4.078 -1.727 1.00 0.80 C ATOM 199 CD GLU A 21 -12.725 -3.682 -3.094 1.00 1.82 C ATOM 200 OE1 GLU A 21 -11.505 -3.815 -3.331 1.00 2.86 O ATOM 201 OE2 GLU A 21 -13.533 -3.258 -3.943 1.00 1.92 O ATOM 0 H GLU A 21 -15.187 -4.870 0.518 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.558 -7.202 -0.188 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.247 -5.965 -1.786 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -13.922 -6.018 -2.299 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.253 -3.692 -1.592 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.623 -3.624 -0.954 1.00 0.80 H new ATOM 208 N GLU A 22 -13.139 -5.708 2.147 1.00 0.38 N ATOM 209 CA GLU A 22 -12.352 -5.219 3.264 1.00 0.35 C ATOM 210 C GLU A 22 -11.293 -6.232 3.674 1.00 0.37 C ATOM 211 O GLU A 22 -11.608 -7.382 4.001 1.00 0.49 O ATOM 212 CB GLU A 22 -13.246 -4.913 4.465 1.00 0.43 C ATOM 213 CG GLU A 22 -12.462 -4.513 5.700 1.00 0.47 C ATOM 214 CD GLU A 22 -13.344 -4.282 6.906 1.00 0.66 C ATOM 215 OE1 GLU A 22 -13.896 -5.266 7.438 1.00 1.12 O ATOM 216 OE2 GLU A 22 -13.499 -3.115 7.320 1.00 1.28 O ATOM 0 H GLU A 22 -14.018 -6.154 2.411 1.00 0.38 H new ATOM 0 HA GLU A 22 -11.859 -4.303 2.938 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -13.935 -4.110 4.203 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.851 -5.790 4.694 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.735 -5.292 5.931 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -11.899 -3.604 5.488 1.00 0.47 H new ATOM 223 N ILE A 23 -10.044 -5.806 3.635 1.00 0.33 N ATOM 224 CA ILE A 23 -8.959 -6.586 4.197 1.00 0.35 C ATOM 225 C ILE A 23 -8.367 -5.838 5.384 1.00 0.37 C ATOM 226 O ILE A 23 -7.891 -4.710 5.245 1.00 0.41 O ATOM 227 CB ILE A 23 -7.859 -6.880 3.149 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.399 -7.807 2.059 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.650 -7.518 3.814 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.507 -7.901 0.844 1.00 0.83 C ATOM 0 H ILE A 23 -9.756 -4.921 3.218 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.360 -7.545 4.523 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.556 -5.936 2.695 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.534 -8.804 2.477 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.383 -7.455 1.750 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.885 -7.719 3.063 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.249 -6.840 4.568 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.947 -8.453 4.288 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.955 -8.576 0.115 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.391 -6.912 0.400 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.530 -8.283 1.139 1.00 0.83 H new ATOM 242 N GLN A 24 -8.420 -6.464 6.551 1.00 0.42 N ATOM 243 CA GLN A 24 -7.930 -5.844 7.772 1.00 0.47 C ATOM 244 C GLN A 24 -6.538 -6.357 8.110 1.00 0.46 C ATOM 245 O GLN A 24 -6.379 -7.486 8.575 1.00 0.54 O ATOM 246 CB GLN A 24 -8.875 -6.129 8.940 1.00 0.60 C ATOM 247 CG GLN A 24 -10.303 -5.653 8.719 1.00 0.82 C ATOM 248 CD GLN A 24 -11.195 -5.933 9.909 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.977 -6.888 10.655 1.00 1.79 O ATOM 250 NE2 GLN A 24 -12.216 -5.111 10.090 1.00 1.59 N ATOM 0 H GLN A 24 -8.798 -7.403 6.677 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.885 -4.768 7.606 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.887 -7.202 9.129 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.480 -5.652 9.837 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.299 -4.582 8.516 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.714 -6.144 7.837 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.362 -4.331 9.449 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.857 -5.257 10.870 1.00 1.59 H new ATOM 259 N CYS A 25 -5.535 -5.530 7.869 1.00 0.44 N ATOM 260 CA CYS A 25 -4.162 -5.889 8.187 1.00 0.48 C ATOM 261 C CYS A 25 -3.582 -4.935 9.216 1.00 0.50 C ATOM 262 O CYS A 25 -3.641 -3.715 9.044 1.00 0.57 O ATOM 263 CB CYS A 25 -3.302 -5.916 6.925 1.00 0.57 C ATOM 264 SG CYS A 25 -3.701 -7.286 5.818 1.00 0.92 S ATOM 0 H CYS A 25 -5.645 -4.605 7.454 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.163 -6.891 8.616 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.427 -4.976 6.388 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -2.252 -5.983 7.210 1.00 0.57 H new ATOM 0 HG CYS A 25 -2.943 -7.226 4.763 1.00 0.92 H new ATOM 270 N ASN A 26 -3.075 -5.512 10.308 1.00 0.57 N ATOM 271 CA ASN A 26 -2.451 -4.767 11.411 1.00 0.68 C ATOM 272 C ASN A 26 -3.483 -3.978 12.223 1.00 0.76 C ATOM 273 O ASN A 26 -3.277 -3.699 13.404 1.00 1.38 O ATOM 274 CB ASN A 26 -1.363 -3.824 10.886 1.00 0.83 C ATOM 275 CG ASN A 26 -0.490 -3.272 11.995 1.00 1.26 C ATOM 276 OD1 ASN A 26 -0.199 -3.960 12.973 1.00 2.06 O ATOM 277 ND2 ASN A 26 -0.086 -2.020 11.853 1.00 1.27 N ATOM 0 H ASN A 26 -3.085 -6.521 10.456 1.00 0.57 H new ATOM 0 HA ASN A 26 -1.994 -5.501 12.074 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.740 -4.357 10.168 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.830 -2.998 10.350 1.00 0.83 H new ATOM 0 HD21 ASN A 26 0.492 -1.586 12.572 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.353 -1.489 11.024 1.00 1.27 H new ATOM 284 N GLY A 27 -4.597 -3.640 11.591 1.00 0.68 N ATOM 285 CA GLY A 27 -5.610 -2.836 12.237 1.00 0.78 C ATOM 286 C GLY A 27 -6.253 -1.856 11.276 1.00 0.67 C ATOM 287 O GLY A 27 -7.200 -1.157 11.629 1.00 0.97 O ATOM 0 H GLY A 27 -4.817 -3.912 10.633 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.376 -3.487 12.658 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.164 -2.290 13.068 1.00 0.78 H new ATOM 291 N ARG A 28 -5.730 -1.797 10.057 1.00 0.62 N ATOM 292 CA ARG A 28 -6.252 -0.894 9.041 1.00 0.57 C ATOM 293 C ARG A 28 -7.060 -1.674 8.005 1.00 0.47 C ATOM 294 O ARG A 28 -6.706 -2.802 7.657 1.00 0.47 O ATOM 295 CB ARG A 28 -5.102 -0.166 8.339 1.00 0.70 C ATOM 296 CG ARG A 28 -4.193 0.634 9.263 1.00 1.31 C ATOM 297 CD ARG A 28 -4.865 1.891 9.795 1.00 1.76 C ATOM 298 NE ARG A 28 -5.658 1.639 10.996 1.00 2.35 N ATOM 299 CZ ARG A 28 -6.397 2.562 11.608 1.00 3.10 C ATOM 300 NH1 ARG A 28 -6.499 3.786 11.096 1.00 3.50 N ATOM 301 NH2 ARG A 28 -7.032 2.252 12.730 1.00 3.92 N ATOM 0 H ARG A 28 -4.942 -2.366 9.748 1.00 0.62 H new ATOM 0 HA ARG A 28 -6.898 -0.165 9.529 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.498 -0.900 7.805 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.520 0.508 7.591 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -3.888 0.006 10.101 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -3.286 0.910 8.725 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -4.104 2.639 10.017 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -5.508 2.310 9.021 1.00 1.76 H new ATOM 0 HE ARG A 28 -5.645 0.698 11.390 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -6.010 4.020 10.232 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -7.066 4.490 11.568 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -6.952 1.312 13.118 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -7.600 2.953 13.205 1.00 3.92 H new ATOM 315 N SER A 29 -8.140 -1.072 7.521 1.00 0.47 N ATOM 316 CA SER A 29 -8.957 -1.679 6.478 1.00 0.42 C ATOM 317 C SER A 29 -8.537 -1.175 5.098 1.00 0.38 C ATOM 318 O SER A 29 -8.471 0.032 4.861 1.00 0.47 O ATOM 319 CB SER A 29 -10.442 -1.374 6.711 1.00 0.49 C ATOM 320 OG SER A 29 -10.911 -1.942 7.925 1.00 0.72 O ATOM 0 H SER A 29 -8.471 -0.160 7.836 1.00 0.47 H new ATOM 0 HA SER A 29 -8.806 -2.758 6.519 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.593 -0.295 6.732 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.028 -1.761 5.878 1.00 0.49 H new ATOM 0 HG SER A 29 -11.788 -2.353 7.776 1.00 0.72 H new ATOM 326 N PHE A 30 -8.240 -2.104 4.203 1.00 0.33 N ATOM 327 CA PHE A 30 -7.867 -1.765 2.836 1.00 0.34 C ATOM 328 C PHE A 30 -8.773 -2.493 1.857 1.00 0.33 C ATOM 329 O PHE A 30 -9.382 -3.505 2.204 1.00 0.39 O ATOM 330 CB PHE A 30 -6.412 -2.160 2.562 1.00 0.39 C ATOM 331 CG PHE A 30 -5.420 -1.531 3.495 1.00 0.42 C ATOM 332 CD1 PHE A 30 -4.979 -0.235 3.282 1.00 1.02 C ATOM 333 CD2 PHE A 30 -4.931 -2.232 4.585 1.00 1.16 C ATOM 334 CE1 PHE A 30 -4.068 0.350 4.139 1.00 1.04 C ATOM 335 CE2 PHE A 30 -4.018 -1.652 5.446 1.00 1.20 C ATOM 336 CZ PHE A 30 -3.578 -0.374 5.221 1.00 0.54 C ATOM 0 H PHE A 30 -8.250 -3.105 4.399 1.00 0.33 H new ATOM 0 HA PHE A 30 -7.975 -0.688 2.708 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.322 -3.244 2.631 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.158 -1.883 1.539 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.352 0.324 2.436 1.00 1.02 H new ATOM 0 HD2 PHE A 30 -5.267 -3.243 4.764 1.00 1.16 H new ATOM 0 HE1 PHE A 30 -3.738 1.364 3.970 1.00 1.04 H new ATOM 0 HE2 PHE A 30 -3.651 -2.207 6.297 1.00 1.20 H new ATOM 0 HZ PHE A 30 -2.851 0.071 5.884 1.00 0.54 H new ATOM 346 N HIS A 31 -8.876 -1.968 0.640 1.00 0.30 N ATOM 347 CA HIS A 31 -9.602 -2.657 -0.419 1.00 0.30 C ATOM 348 C HIS A 31 -8.824 -3.874 -0.876 1.00 0.32 C ATOM 349 O HIS A 31 -7.600 -3.854 -0.924 1.00 0.36 O ATOM 350 CB HIS A 31 -9.828 -1.752 -1.639 1.00 0.34 C ATOM 351 CG HIS A 31 -10.939 -0.760 -1.492 1.00 0.35 C ATOM 352 ND1 HIS A 31 -10.889 0.468 -2.105 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.092 -0.858 -0.790 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.002 1.096 -1.750 1.00 0.41 C ATOM 355 NE2 HIS A 31 -12.761 0.326 -0.958 1.00 0.53 N ATOM 0 H HIS A 31 -8.469 -1.074 0.365 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.568 -2.946 -0.006 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -8.904 -1.212 -1.849 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.034 -2.380 -2.506 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.422 -1.707 -0.209 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.263 2.097 -2.059 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.665 0.574 -0.556 1.00 0.53 H new ATOM 363 N LYS A 32 -9.543 -4.926 -1.216 1.00 0.37 N ATOM 364 CA LYS A 32 -8.947 -6.090 -1.849 1.00 0.45 C ATOM 365 C LYS A 32 -8.264 -5.675 -3.149 1.00 0.49 C ATOM 366 O LYS A 32 -7.262 -6.260 -3.557 1.00 0.59 O ATOM 367 CB LYS A 32 -10.037 -7.153 -2.082 1.00 0.59 C ATOM 368 CG LYS A 32 -9.683 -8.258 -3.074 1.00 0.88 C ATOM 369 CD LYS A 32 -9.987 -7.846 -4.506 1.00 1.14 C ATOM 370 CE LYS A 32 -11.434 -7.411 -4.650 1.00 1.79 C ATOM 371 NZ LYS A 32 -11.690 -6.722 -5.942 1.00 2.38 N ATOM 0 H LYS A 32 -10.549 -5.000 -1.064 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.184 -6.526 -1.203 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.280 -7.614 -1.124 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.939 -6.651 -2.432 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.625 -8.504 -2.983 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -10.242 -9.161 -2.828 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -9.327 -7.030 -4.802 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -9.785 -8.679 -5.179 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -12.083 -8.283 -4.571 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -11.694 -6.745 -3.828 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -12.691 -6.833 -6.202 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -11.467 -5.711 -5.846 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -11.091 -7.140 -6.683 1.00 2.38 H new ATOM 385 N THR A 33 -8.808 -4.640 -3.778 1.00 0.49 N ATOM 386 CA THR A 33 -8.261 -4.116 -5.018 1.00 0.60 C ATOM 387 C THR A 33 -7.118 -3.130 -4.741 1.00 0.58 C ATOM 388 O THR A 33 -6.457 -2.653 -5.662 1.00 0.78 O ATOM 389 CB THR A 33 -9.370 -3.418 -5.833 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.587 -4.171 -5.726 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.986 -3.301 -7.304 1.00 1.25 C ATOM 0 H THR A 33 -9.635 -4.145 -3.444 1.00 0.49 H new ATOM 0 HA THR A 33 -7.862 -4.951 -5.593 1.00 0.60 H new ATOM 0 HB THR A 33 -9.507 -2.415 -5.430 1.00 0.69 H new ATOM 0 HG1 THR A 33 -11.142 -3.796 -5.011 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.788 -2.805 -7.851 1.00 1.25 H new ATOM 0 HG22 THR A 33 -8.070 -2.718 -7.396 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.826 -4.296 -7.718 1.00 1.25 H new ATOM 399 N CYS A 34 -6.874 -2.845 -3.469 1.00 0.46 N ATOM 400 CA CYS A 34 -5.826 -1.911 -3.082 1.00 0.49 C ATOM 401 C CYS A 34 -4.884 -2.547 -2.069 1.00 0.51 C ATOM 402 O CYS A 34 -4.110 -1.861 -1.412 1.00 0.63 O ATOM 403 CB CYS A 34 -6.451 -0.653 -2.486 1.00 0.45 C ATOM 404 SG CYS A 34 -7.697 0.123 -3.560 1.00 0.58 S ATOM 0 H CYS A 34 -7.389 -3.248 -2.686 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.252 -1.647 -3.970 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -6.913 -0.905 -1.531 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.663 0.070 -2.278 1.00 0.45 H new ATOM 0 HG CYS A 34 -7.984 1.307 -3.106 1.00 0.58 H new ATOM 409 N PHE A 35 -4.951 -3.863 -1.962 1.00 0.48 N ATOM 410 CA PHE A 35 -4.189 -4.590 -0.957 1.00 0.50 C ATOM 411 C PHE A 35 -2.762 -4.851 -1.419 1.00 0.56 C ATOM 412 O PHE A 35 -1.936 -5.386 -0.685 1.00 1.05 O ATOM 413 CB PHE A 35 -4.886 -5.912 -0.639 1.00 0.48 C ATOM 414 CG PHE A 35 -4.202 -6.706 0.431 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.099 -6.204 1.713 1.00 0.91 C ATOM 416 CD2 PHE A 35 -3.658 -7.948 0.153 1.00 1.09 C ATOM 417 CE1 PHE A 35 -3.469 -6.924 2.700 1.00 0.93 C ATOM 418 CE2 PHE A 35 -3.027 -8.672 1.140 1.00 1.08 C ATOM 419 CZ PHE A 35 -2.934 -8.160 2.414 1.00 0.43 C ATOM 0 H PHE A 35 -5.528 -4.454 -2.561 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.141 -3.975 -0.058 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.911 -5.708 -0.330 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.941 -6.512 -1.547 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.518 -5.235 1.943 1.00 0.91 H new ATOM 0 HD2 PHE A 35 -3.729 -8.353 -0.846 1.00 1.09 H new ATOM 0 HE1 PHE A 35 -3.394 -6.521 3.699 1.00 0.93 H new ATOM 0 HE2 PHE A 35 -2.606 -9.640 0.914 1.00 1.08 H new ATOM 0 HZ PHE A 35 -2.441 -8.728 3.189 1.00 0.43 H new ATOM 429 N HIS A 36 -2.460 -4.478 -2.639 1.00 0.44 N ATOM 430 CA HIS A 36 -1.140 -4.734 -3.172 1.00 0.42 C ATOM 431 C HIS A 36 -0.239 -3.511 -3.040 1.00 0.39 C ATOM 432 O HIS A 36 -0.724 -2.413 -2.777 1.00 0.52 O ATOM 433 CB HIS A 36 -1.215 -5.260 -4.607 1.00 0.60 C ATOM 434 CG HIS A 36 -2.245 -4.621 -5.467 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.538 -5.090 -5.553 1.00 0.83 N ATOM 436 CD2 HIS A 36 -2.168 -3.568 -6.299 1.00 0.88 C ATOM 437 CE1 HIS A 36 -4.210 -4.347 -6.407 1.00 1.11 C ATOM 438 NE2 HIS A 36 -3.403 -3.415 -6.872 1.00 1.15 N ATOM 0 H HIS A 36 -3.099 -4.002 -3.276 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.681 -5.521 -2.574 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.240 -5.126 -5.076 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.408 -6.332 -4.573 1.00 0.60 H new ATOM 0 HD2 HIS A 36 -1.296 -2.957 -6.482 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -5.247 -4.479 -6.680 1.00 1.11 H new ATOM 0 HE2 HIS A 36 -3.657 -2.696 -7.549 1.00 1.15 H new ATOM 447 N CYS A 37 1.060 -3.720 -3.250 1.00 0.34 N ATOM 448 CA CYS A 37 2.099 -2.769 -2.848 1.00 0.37 C ATOM 449 C CYS A 37 1.790 -1.337 -3.273 1.00 0.45 C ATOM 450 O CYS A 37 1.481 -1.064 -4.437 1.00 0.49 O ATOM 451 CB CYS A 37 3.444 -3.209 -3.418 1.00 0.37 C ATOM 452 SG CYS A 37 4.887 -2.330 -2.739 1.00 0.76 S ATOM 0 H CYS A 37 1.424 -4.557 -3.706 1.00 0.34 H new ATOM 0 HA CYS A 37 2.135 -2.770 -1.759 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.568 -4.276 -3.236 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.427 -3.070 -4.499 1.00 0.37 H new ATOM 0 HG CYS A 37 5.952 -3.060 -2.893 1.00 0.76 H new ATOM 457 N MET A 38 1.861 -0.435 -2.298 1.00 0.50 N ATOM 458 CA MET A 38 1.613 0.985 -2.521 1.00 0.59 C ATOM 459 C MET A 38 2.778 1.645 -3.250 1.00 0.62 C ATOM 460 O MET A 38 2.627 2.712 -3.845 1.00 0.75 O ATOM 461 CB MET A 38 1.378 1.698 -1.188 1.00 0.71 C ATOM 462 CG MET A 38 0.238 1.112 -0.373 1.00 0.68 C ATOM 463 SD MET A 38 -1.346 1.185 -1.228 1.00 1.22 S ATOM 464 CE MET A 38 -2.406 0.410 -0.013 1.00 0.92 C ATOM 0 H MET A 38 2.092 -0.668 -1.332 1.00 0.50 H new ATOM 0 HA MET A 38 0.723 1.070 -3.144 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.293 1.656 -0.598 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.171 2.751 -1.381 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.467 0.074 -0.131 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.160 1.650 0.572 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.378 0.199 -0.460 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.952 -0.522 0.325 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.535 1.080 0.837 1.00 0.92 H new ATOM 474 N ALA A 39 3.943 1.011 -3.200 1.00 0.58 N ATOM 475 CA ALA A 39 5.141 1.599 -3.782 1.00 0.68 C ATOM 476 C ALA A 39 5.305 1.202 -5.244 1.00 0.70 C ATOM 477 O ALA A 39 5.395 2.068 -6.114 1.00 0.91 O ATOM 478 CB ALA A 39 6.368 1.225 -2.978 1.00 0.69 C ATOM 0 H ALA A 39 4.083 0.098 -2.767 1.00 0.58 H new ATOM 0 HA ALA A 39 5.028 2.683 -3.748 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.251 1.675 -3.431 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.259 1.589 -1.957 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.479 0.141 -2.967 1.00 0.69 H new ATOM 484 N CYS A 40 5.349 -0.101 -5.520 1.00 0.62 N ATOM 485 CA CYS A 40 5.409 -0.561 -6.894 1.00 0.68 C ATOM 486 C CYS A 40 4.000 -0.918 -7.348 1.00 0.75 C ATOM 487 O CYS A 40 3.275 -0.064 -7.857 1.00 1.38 O ATOM 488 CB CYS A 40 6.401 -1.736 -7.062 1.00 0.67 C ATOM 489 SG CYS A 40 6.046 -3.251 -6.090 1.00 0.71 S ATOM 0 H CYS A 40 5.344 -0.841 -4.818 1.00 0.62 H new ATOM 0 HA CYS A 40 5.792 0.236 -7.531 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.433 -2.007 -8.117 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.397 -1.383 -6.793 1.00 0.67 H new ATOM 0 HG CYS A 40 5.657 -2.919 -4.895 1.00 0.71 H new ATOM 494 N ARG A 41 3.625 -2.168 -7.114 1.00 0.60 N ATOM 495 CA ARG A 41 2.245 -2.642 -7.245 1.00 0.61 C ATOM 496 C ARG A 41 2.208 -4.164 -7.134 1.00 0.53 C ATOM 497 O ARG A 41 1.294 -4.813 -7.647 1.00 0.68 O ATOM 498 CB ARG A 41 1.590 -2.192 -8.559 1.00 0.78 C ATOM 499 CG ARG A 41 0.156 -1.707 -8.367 1.00 1.14 C ATOM 500 CD ARG A 41 0.086 -0.606 -7.310 1.00 1.17 C ATOM 501 NE ARG A 41 -1.285 -0.153 -7.044 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.745 0.159 -5.826 1.00 1.99 C ATOM 503 NH1 ARG A 41 -0.982 -0.028 -4.755 1.00 2.00 N ATOM 504 NH2 ARG A 41 -2.971 0.645 -5.677 1.00 2.78 N ATOM 0 H ARG A 41 4.277 -2.896 -6.823 1.00 0.60 H new ATOM 0 HA ARG A 41 1.670 -2.197 -6.433 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.184 -1.392 -9.001 1.00 0.78 H new ATOM 0 HB3 ARG A 41 1.597 -3.021 -9.266 1.00 0.78 H new ATOM 0 HG2 ARG A 41 -0.235 -1.333 -9.313 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.477 -2.543 -8.069 1.00 1.14 H new ATOM 0 HD2 ARG A 41 0.528 -0.971 -6.383 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.686 0.243 -7.637 1.00 1.17 H new ATOM 0 HE ARG A 41 -1.925 -0.071 -7.834 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -0.042 -0.410 -4.859 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -1.336 0.211 -3.829 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -3.568 0.782 -6.493 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -3.316 0.881 -4.747 1.00 2.78 H new ATOM 518 N LYS A 42 3.217 -4.715 -6.459 1.00 0.43 N ATOM 519 CA LYS A 42 3.320 -6.149 -6.204 1.00 0.42 C ATOM 520 C LYS A 42 2.006 -6.690 -5.676 1.00 0.36 C ATOM 521 O LYS A 42 1.439 -6.120 -4.754 1.00 0.35 O ATOM 522 CB LYS A 42 4.395 -6.394 -5.148 1.00 0.46 C ATOM 523 CG LYS A 42 5.413 -7.460 -5.498 1.00 0.51 C ATOM 524 CD LYS A 42 4.785 -8.821 -5.764 1.00 1.00 C ATOM 525 CE LYS A 42 4.299 -9.488 -4.485 1.00 1.15 C ATOM 526 NZ LYS A 42 3.967 -10.921 -4.705 1.00 1.80 N ATOM 0 H LYS A 42 3.990 -4.174 -6.072 1.00 0.43 H new ATOM 0 HA LYS A 42 3.572 -6.651 -7.138 1.00 0.42 H new ATOM 0 HB2 LYS A 42 4.922 -5.457 -4.965 1.00 0.46 H new ATOM 0 HB3 LYS A 42 3.907 -6.673 -4.214 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.971 -7.145 -6.380 1.00 0.51 H new ATOM 0 HG3 LYS A 42 6.130 -7.551 -4.682 1.00 0.51 H new ATOM 0 HD2 LYS A 42 3.948 -8.705 -6.452 1.00 1.00 H new ATOM 0 HD3 LYS A 42 5.514 -9.466 -6.254 1.00 1.00 H new ATOM 0 HE2 LYS A 42 5.068 -9.406 -3.717 1.00 1.15 H new ATOM 0 HE3 LYS A 42 3.419 -8.963 -4.112 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 2.935 -11.047 -4.675 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 4.326 -11.222 -5.634 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 4.408 -11.498 -3.960 1.00 1.80 H new ATOM 540 N ALA A 43 1.528 -7.782 -6.245 1.00 0.41 N ATOM 541 CA ALA A 43 0.301 -8.400 -5.770 1.00 0.42 C ATOM 542 C ALA A 43 0.548 -9.118 -4.441 1.00 0.39 C ATOM 543 O ALA A 43 0.890 -10.302 -4.416 1.00 0.54 O ATOM 544 CB ALA A 43 -0.247 -9.360 -6.815 1.00 0.53 C ATOM 0 H ALA A 43 1.967 -8.258 -7.033 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.443 -7.621 -5.602 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -1.166 -9.815 -6.445 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.457 -8.815 -7.735 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.489 -10.139 -7.015 1.00 0.53 H new ATOM 550 N LEU A 44 0.407 -8.383 -3.343 1.00 0.35 N ATOM 551 CA LEU A 44 0.636 -8.933 -2.011 1.00 0.34 C ATOM 552 C LEU A 44 -0.512 -9.829 -1.566 1.00 0.41 C ATOM 553 O LEU A 44 -1.661 -9.646 -1.978 1.00 0.47 O ATOM 554 CB LEU A 44 0.820 -7.819 -0.970 1.00 0.31 C ATOM 555 CG LEU A 44 2.230 -7.233 -0.844 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.263 -8.334 -0.690 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.565 -6.353 -2.025 1.00 0.27 C ATOM 0 H LEU A 44 0.134 -7.400 -3.349 1.00 0.35 H new ATOM 0 HA LEU A 44 1.548 -9.526 -2.077 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.133 -7.008 -1.212 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.523 -8.208 0.004 1.00 0.31 H new ATOM 0 HG LEU A 44 2.251 -6.615 0.053 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.256 -7.892 -0.603 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.044 -8.915 0.206 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.232 -8.987 -1.563 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.572 -5.952 -1.906 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.514 -6.940 -2.942 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.851 -5.531 -2.080 1.00 0.27 H new ATOM 569 N ASP A 45 -0.176 -10.807 -0.742 1.00 0.47 N ATOM 570 CA ASP A 45 -1.170 -11.632 -0.074 1.00 0.57 C ATOM 571 C ASP A 45 -1.063 -11.420 1.432 1.00 0.55 C ATOM 572 O ASP A 45 -0.380 -10.495 1.866 1.00 0.54 O ATOM 573 CB ASP A 45 -0.998 -13.113 -0.422 1.00 0.71 C ATOM 574 CG ASP A 45 0.336 -13.657 0.026 1.00 1.35 C ATOM 575 OD1 ASP A 45 0.458 -14.053 1.201 1.00 1.65 O ATOM 576 OD2 ASP A 45 1.275 -13.670 -0.797 1.00 2.17 O ATOM 0 H ASP A 45 0.789 -11.051 -0.518 1.00 0.47 H new ATOM 0 HA ASP A 45 -2.160 -11.334 -0.418 1.00 0.57 H new ATOM 0 HB2 ASP A 45 -1.797 -13.688 0.045 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -1.098 -13.244 -1.499 1.00 0.71 H new ATOM 581 N SER A 46 -1.701 -12.271 2.219 1.00 0.66 N ATOM 582 CA SER A 46 -1.782 -12.062 3.659 1.00 0.71 C ATOM 583 C SER A 46 -0.412 -12.138 4.352 1.00 0.65 C ATOM 584 O SER A 46 -0.179 -11.429 5.334 1.00 0.73 O ATOM 585 CB SER A 46 -2.740 -13.085 4.275 1.00 0.90 C ATOM 586 OG SER A 46 -2.935 -12.845 5.661 1.00 1.58 O ATOM 0 H SER A 46 -2.171 -13.113 1.887 1.00 0.66 H new ATOM 0 HA SER A 46 -2.159 -11.052 3.817 1.00 0.71 H new ATOM 0 HB2 SER A 46 -3.699 -13.044 3.759 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.343 -14.090 4.131 1.00 0.90 H new ATOM 0 HG SER A 46 -3.552 -13.513 6.025 1.00 1.58 H new ATOM 592 N THR A 47 0.490 -12.981 3.864 1.00 0.63 N ATOM 593 CA THR A 47 1.746 -13.216 4.572 1.00 0.71 C ATOM 594 C THR A 47 2.934 -12.467 3.970 1.00 0.63 C ATOM 595 O THR A 47 3.916 -12.199 4.663 1.00 0.85 O ATOM 596 CB THR A 47 2.073 -14.719 4.630 1.00 0.89 C ATOM 597 OG1 THR A 47 1.799 -15.331 3.365 1.00 1.60 O ATOM 598 CG2 THR A 47 1.264 -15.401 5.717 1.00 1.71 C ATOM 0 H THR A 47 0.381 -13.506 2.996 1.00 0.63 H new ATOM 0 HA THR A 47 1.590 -12.827 5.578 1.00 0.71 H new ATOM 0 HB THR A 47 3.132 -14.831 4.861 1.00 0.89 H new ATOM 0 HG1 THR A 47 2.011 -16.287 3.411 1.00 1.60 H new ATOM 0 HG21 THR A 47 1.510 -16.463 5.742 1.00 1.71 H new ATOM 0 HG22 THR A 47 1.499 -14.952 6.682 1.00 1.71 H new ATOM 0 HG23 THR A 47 0.201 -15.279 5.510 1.00 1.71 H new ATOM 606 N THR A 48 2.851 -12.122 2.695 1.00 0.46 N ATOM 607 CA THR A 48 3.978 -11.504 2.005 1.00 0.43 C ATOM 608 C THR A 48 4.044 -9.995 2.224 1.00 0.33 C ATOM 609 O THR A 48 5.069 -9.369 1.951 1.00 0.36 O ATOM 610 CB THR A 48 3.927 -11.795 0.495 1.00 0.50 C ATOM 611 OG1 THR A 48 2.596 -11.594 0.004 1.00 0.51 O ATOM 612 CG2 THR A 48 4.378 -13.218 0.204 1.00 0.66 C ATOM 0 H THR A 48 2.021 -12.257 2.117 1.00 0.46 H new ATOM 0 HA THR A 48 4.876 -11.947 2.435 1.00 0.43 H new ATOM 0 HB THR A 48 4.605 -11.109 -0.012 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.349 -12.336 -0.586 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.334 -13.401 -0.870 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.401 -13.354 0.553 1.00 0.66 H new ATOM 0 HG23 THR A 48 3.722 -13.920 0.719 1.00 0.66 H new ATOM 620 N VAL A 49 2.956 -9.418 2.715 1.00 0.33 N ATOM 621 CA VAL A 49 2.888 -7.976 2.923 1.00 0.30 C ATOM 622 C VAL A 49 3.703 -7.532 4.135 1.00 0.30 C ATOM 623 O VAL A 49 3.709 -8.191 5.177 1.00 0.36 O ATOM 624 CB VAL A 49 1.425 -7.493 3.083 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.637 -8.433 3.986 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.379 -6.084 3.648 1.00 0.51 C ATOM 0 H VAL A 49 2.110 -9.924 2.977 1.00 0.33 H new ATOM 0 HA VAL A 49 3.318 -7.520 2.031 1.00 0.30 H new ATOM 0 HB VAL A 49 0.969 -7.492 2.093 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.387 -8.072 4.082 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.630 -9.433 3.552 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.103 -8.468 4.971 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.341 -5.767 3.751 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.862 -6.068 4.625 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.901 -5.404 2.974 1.00 0.51 H new ATOM 636 N ALA A 50 4.407 -6.417 3.978 1.00 0.29 N ATOM 637 CA ALA A 50 5.098 -5.784 5.084 1.00 0.34 C ATOM 638 C ALA A 50 4.433 -4.451 5.403 1.00 0.34 C ATOM 639 O ALA A 50 4.481 -3.517 4.603 1.00 0.36 O ATOM 640 CB ALA A 50 6.573 -5.600 4.761 1.00 0.38 C ATOM 0 H ALA A 50 4.512 -5.933 3.086 1.00 0.29 H new ATOM 0 HA ALA A 50 5.033 -6.426 5.963 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.073 -5.123 5.604 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.028 -6.572 4.571 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.676 -4.972 3.876 1.00 0.38 H new ATOM 646 N ALA A 51 3.794 -4.370 6.562 1.00 0.39 N ATOM 647 CA ALA A 51 3.002 -3.200 6.910 1.00 0.42 C ATOM 648 C ALA A 51 3.595 -2.423 8.080 1.00 0.48 C ATOM 649 O ALA A 51 3.746 -2.952 9.181 1.00 0.68 O ATOM 650 CB ALA A 51 1.572 -3.618 7.232 1.00 0.54 C ATOM 0 H ALA A 51 3.809 -5.099 7.275 1.00 0.39 H new ATOM 0 HA ALA A 51 3.008 -2.536 6.046 1.00 0.42 H new ATOM 0 HB1 ALA A 51 0.985 -2.737 7.492 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.131 -4.105 6.362 1.00 0.54 H new ATOM 0 HB3 ALA A 51 1.576 -4.312 8.073 1.00 0.54 H new ATOM 656 N HIS A 52 3.931 -1.168 7.823 1.00 0.56 N ATOM 657 CA HIS A 52 4.347 -0.244 8.867 1.00 0.64 C ATOM 658 C HIS A 52 3.158 0.603 9.296 1.00 0.68 C ATOM 659 O HIS A 52 2.834 1.593 8.644 1.00 0.71 O ATOM 660 CB HIS A 52 5.479 0.673 8.377 1.00 0.74 C ATOM 661 CG HIS A 52 5.854 1.744 9.362 1.00 0.93 C ATOM 662 ND1 HIS A 52 5.710 3.091 9.109 1.00 1.45 N ATOM 663 CD2 HIS A 52 6.351 1.657 10.618 1.00 1.28 C ATOM 664 CE1 HIS A 52 6.102 3.783 10.161 1.00 1.49 C ATOM 665 NE2 HIS A 52 6.496 2.937 11.094 1.00 1.32 N ATOM 0 H HIS A 52 3.923 -0.762 6.887 1.00 0.56 H new ATOM 0 HA HIS A 52 4.718 -0.824 9.712 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.358 0.067 8.160 1.00 0.74 H new ATOM 0 HB3 HIS A 52 5.176 1.142 7.441 1.00 0.74 H new ATOM 0 HD1 HIS A 52 5.355 3.492 8.241 1.00 1.45 H new ATOM 0 HD2 HIS A 52 6.590 0.747 11.149 1.00 1.28 H new ATOM 0 HE1 HIS A 52 6.101 4.860 10.245 1.00 1.49 H new ATOM 674 N GLU A 53 2.514 0.199 10.383 1.00 0.82 N ATOM 675 CA GLU A 53 1.357 0.913 10.928 1.00 0.97 C ATOM 676 C GLU A 53 0.182 0.880 9.942 1.00 0.94 C ATOM 677 O GLU A 53 -0.693 0.021 10.033 1.00 1.26 O ATOM 678 CB GLU A 53 1.716 2.367 11.275 1.00 1.10 C ATOM 679 CG GLU A 53 2.991 2.522 12.090 1.00 1.47 C ATOM 680 CD GLU A 53 2.939 1.812 13.424 1.00 1.74 C ATOM 681 OE1 GLU A 53 2.371 2.375 14.381 1.00 2.36 O ATOM 682 OE2 GLU A 53 3.484 0.695 13.526 1.00 2.26 O ATOM 0 H GLU A 53 2.775 -0.632 10.914 1.00 0.82 H new ATOM 0 HA GLU A 53 1.058 0.405 11.845 1.00 0.97 H new ATOM 0 HB2 GLU A 53 1.820 2.934 10.350 1.00 1.10 H new ATOM 0 HB3 GLU A 53 0.889 2.810 11.829 1.00 1.10 H new ATOM 0 HG2 GLU A 53 3.832 2.136 11.513 1.00 1.47 H new ATOM 0 HG3 GLU A 53 3.180 3.582 12.258 1.00 1.47 H new ATOM 689 N SER A 54 0.188 1.801 8.987 1.00 0.83 N ATOM 690 CA SER A 54 -0.861 1.885 7.982 1.00 0.94 C ATOM 691 C SER A 54 -0.269 1.772 6.579 1.00 0.85 C ATOM 692 O SER A 54 -0.974 1.908 5.577 1.00 1.06 O ATOM 693 CB SER A 54 -1.607 3.215 8.129 1.00 1.17 C ATOM 694 OG SER A 54 -0.697 4.303 8.187 1.00 1.85 O ATOM 0 H SER A 54 0.917 2.507 8.888 1.00 0.83 H new ATOM 0 HA SER A 54 -1.558 1.060 8.130 1.00 0.94 H new ATOM 0 HB2 SER A 54 -2.288 3.350 7.288 1.00 1.17 H new ATOM 0 HB3 SER A 54 -2.216 3.197 9.033 1.00 1.17 H new ATOM 0 HG SER A 54 -1.195 5.142 8.279 1.00 1.85 H new ATOM 700 N GLU A 55 1.028 1.513 6.516 1.00 0.70 N ATOM 701 CA GLU A 55 1.752 1.528 5.251 1.00 0.72 C ATOM 702 C GLU A 55 2.199 0.126 4.857 1.00 0.62 C ATOM 703 O GLU A 55 3.240 -0.350 5.300 1.00 0.87 O ATOM 704 CB GLU A 55 2.963 2.450 5.364 1.00 0.88 C ATOM 705 CG GLU A 55 2.619 3.836 5.880 1.00 1.09 C ATOM 706 CD GLU A 55 3.849 4.663 6.171 1.00 1.79 C ATOM 707 OE1 GLU A 55 4.517 4.396 7.188 1.00 2.34 O ATOM 708 OE2 GLU A 55 4.148 5.592 5.392 1.00 2.50 O ATOM 0 H GLU A 55 1.604 1.289 7.328 1.00 0.70 H new ATOM 0 HA GLU A 55 1.082 1.899 4.475 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.697 1.994 6.029 1.00 0.88 H new ATOM 0 HB3 GLU A 55 3.434 2.541 4.385 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.003 4.352 5.144 1.00 1.09 H new ATOM 0 HG3 GLU A 55 2.022 3.745 6.788 1.00 1.09 H new ATOM 715 N ILE A 56 1.410 -0.529 4.023 1.00 0.51 N ATOM 716 CA ILE A 56 1.730 -1.880 3.575 1.00 0.40 C ATOM 717 C ILE A 56 2.448 -1.838 2.224 1.00 0.36 C ATOM 718 O ILE A 56 2.042 -1.115 1.310 1.00 0.42 O ATOM 719 CB ILE A 56 0.464 -2.786 3.510 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.269 -3.381 2.110 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.782 -2.028 3.949 1.00 0.59 C ATOM 722 CD1 ILE A 56 -1.000 -4.192 1.967 1.00 0.51 C ATOM 0 H ILE A 56 0.543 -0.151 3.641 1.00 0.51 H new ATOM 0 HA ILE A 56 2.401 -2.323 4.311 1.00 0.40 H new ATOM 0 HB ILE A 56 0.622 -3.610 4.205 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.258 -2.572 1.379 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.124 -4.014 1.871 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.648 -2.688 3.892 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.655 -1.683 4.975 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.936 -1.170 3.294 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -1.071 -4.581 0.951 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.983 -5.022 2.673 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.862 -3.558 2.173 1.00 0.51 H new ATOM 734 N TYR A 57 3.542 -2.582 2.127 1.00 0.30 N ATOM 735 CA TYR A 57 4.303 -2.674 0.887 1.00 0.31 C ATOM 736 C TYR A 57 4.757 -4.104 0.660 1.00 0.25 C ATOM 737 O TYR A 57 4.558 -4.974 1.513 1.00 0.25 O ATOM 738 CB TYR A 57 5.556 -1.789 0.923 1.00 0.39 C ATOM 739 CG TYR A 57 5.334 -0.340 1.281 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.039 0.603 0.304 1.00 1.12 C ATOM 741 CD2 TYR A 57 5.456 0.090 2.596 1.00 1.06 C ATOM 742 CE1 TYR A 57 4.875 1.935 0.628 1.00 1.17 C ATOM 743 CE2 TYR A 57 5.284 1.417 2.927 1.00 1.11 C ATOM 744 CZ TYR A 57 4.999 2.336 1.941 1.00 0.63 C ATOM 745 OH TYR A 57 4.846 3.659 2.271 1.00 0.76 O ATOM 0 H TYR A 57 3.924 -3.133 2.896 1.00 0.30 H new ATOM 0 HA TYR A 57 3.646 -2.339 0.085 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.257 -2.216 1.640 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.035 -1.831 -0.055 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.936 0.289 -0.724 1.00 1.12 H new ATOM 0 HD2 TYR A 57 5.689 -0.626 3.370 1.00 1.06 H new ATOM 0 HE1 TYR A 57 4.651 2.658 -0.142 1.00 1.17 H new ATOM 0 HE2 TYR A 57 5.372 1.735 3.955 1.00 1.11 H new ATOM 0 HH TYR A 57 3.945 3.805 2.628 1.00 0.76 H new ATOM 755 N CYS A 58 5.360 -4.341 -0.494 1.00 0.26 N ATOM 756 CA CYS A 58 6.041 -5.593 -0.735 1.00 0.27 C ATOM 757 C CYS A 58 7.416 -5.528 -0.069 1.00 0.28 C ATOM 758 O CYS A 58 7.914 -4.442 0.244 1.00 0.35 O ATOM 759 CB CYS A 58 6.168 -5.870 -2.239 1.00 0.46 C ATOM 760 SG CYS A 58 7.500 -4.963 -3.094 1.00 0.91 S ATOM 0 H CYS A 58 5.389 -3.683 -1.273 1.00 0.26 H new ATOM 0 HA CYS A 58 5.465 -6.414 -0.309 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.330 -6.938 -2.382 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.220 -5.625 -2.717 1.00 0.46 H new ATOM 0 HG CYS A 58 7.014 -4.362 -4.139 1.00 0.91 H new ATOM 765 N LYS A 59 8.020 -6.691 0.134 1.00 0.34 N ATOM 766 CA LYS A 59 9.252 -6.799 0.906 1.00 0.41 C ATOM 767 C LYS A 59 10.418 -6.080 0.228 1.00 0.41 C ATOM 768 O LYS A 59 11.424 -5.779 0.870 1.00 0.48 O ATOM 769 CB LYS A 59 9.595 -8.273 1.130 1.00 0.55 C ATOM 770 CG LYS A 59 8.527 -9.018 1.916 1.00 0.64 C ATOM 771 CD LYS A 59 8.898 -10.475 2.136 1.00 0.87 C ATOM 772 CE LYS A 59 7.848 -11.189 2.973 1.00 1.30 C ATOM 773 NZ LYS A 59 8.215 -12.601 3.258 1.00 1.96 N ATOM 0 H LYS A 59 7.674 -7.580 -0.228 1.00 0.34 H new ATOM 0 HA LYS A 59 9.087 -6.312 1.867 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.733 -8.759 0.164 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.544 -8.343 1.661 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.380 -8.531 2.880 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.578 -8.962 1.383 1.00 0.64 H new ATOM 0 HD2 LYS A 59 9.002 -10.976 1.174 1.00 0.87 H new ATOM 0 HD3 LYS A 59 9.866 -10.536 2.633 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.712 -10.655 3.913 1.00 1.30 H new ATOM 0 HE3 LYS A 59 6.892 -11.163 2.451 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 7.469 -13.045 3.831 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 8.319 -13.120 2.363 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 9.114 -12.627 3.780 1.00 1.96 H new ATOM 787 N VAL A 60 10.271 -5.790 -1.057 1.00 0.44 N ATOM 788 CA VAL A 60 11.310 -5.095 -1.805 1.00 0.52 C ATOM 789 C VAL A 60 11.271 -3.597 -1.516 1.00 0.48 C ATOM 790 O VAL A 60 12.277 -3.010 -1.115 1.00 0.52 O ATOM 791 CB VAL A 60 11.178 -5.339 -3.323 1.00 0.62 C ATOM 792 CG1 VAL A 60 12.224 -4.548 -4.097 1.00 0.85 C ATOM 793 CG2 VAL A 60 11.298 -6.824 -3.630 1.00 0.78 C ATOM 0 H VAL A 60 9.443 -6.025 -1.604 1.00 0.44 H new ATOM 0 HA VAL A 60 12.269 -5.498 -1.478 1.00 0.52 H new ATOM 0 HB VAL A 60 10.194 -4.994 -3.639 1.00 0.62 H new ATOM 0 HG11 VAL A 60 12.108 -4.738 -5.164 1.00 0.85 H new ATOM 0 HG12 VAL A 60 12.093 -3.484 -3.902 1.00 0.85 H new ATOM 0 HG13 VAL A 60 13.221 -4.855 -3.780 1.00 0.85 H new ATOM 0 HG21 VAL A 60 11.203 -6.982 -4.704 1.00 0.78 H new ATOM 0 HG22 VAL A 60 12.269 -7.188 -3.294 1.00 0.78 H new ATOM 0 HG23 VAL A 60 10.508 -7.368 -3.112 1.00 0.78 H new ATOM 803 N CYS A 61 10.106 -2.987 -1.688 1.00 0.44 N ATOM 804 CA CYS A 61 9.964 -1.552 -1.476 1.00 0.46 C ATOM 805 C CYS A 61 10.095 -1.205 0.003 1.00 0.43 C ATOM 806 O CYS A 61 10.733 -0.214 0.364 1.00 0.49 O ATOM 807 CB CYS A 61 8.623 -1.063 -2.009 1.00 0.49 C ATOM 808 SG CYS A 61 8.343 -1.426 -3.773 1.00 0.64 S ATOM 0 H CYS A 61 9.249 -3.461 -1.973 1.00 0.44 H new ATOM 0 HA CYS A 61 10.764 -1.051 -2.021 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.824 -1.519 -1.424 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.555 0.014 -1.856 1.00 0.49 H new ATOM 0 HG CYS A 61 8.008 -2.674 -3.911 1.00 0.64 H new ATOM 813 N TYR A 62 9.503 -2.030 0.859 1.00 0.38 N ATOM 814 CA TYR A 62 9.573 -1.801 2.296 1.00 0.42 C ATOM 815 C TYR A 62 11.006 -1.967 2.782 1.00 0.48 C ATOM 816 O TYR A 62 11.491 -1.184 3.604 1.00 0.55 O ATOM 817 CB TYR A 62 8.642 -2.753 3.047 1.00 0.46 C ATOM 818 CG TYR A 62 8.530 -2.448 4.525 1.00 0.54 C ATOM 819 CD1 TYR A 62 7.694 -1.436 4.979 1.00 0.60 C ATOM 820 CD2 TYR A 62 9.259 -3.169 5.464 1.00 0.65 C ATOM 821 CE1 TYR A 62 7.587 -1.149 6.326 1.00 0.73 C ATOM 822 CE2 TYR A 62 9.157 -2.888 6.813 1.00 0.77 C ATOM 823 CZ TYR A 62 8.318 -1.878 7.240 1.00 0.80 C ATOM 824 OH TYR A 62 8.215 -1.591 8.584 1.00 0.94 O ATOM 0 H TYR A 62 8.973 -2.857 0.585 1.00 0.38 H new ATOM 0 HA TYR A 62 9.247 -0.781 2.498 1.00 0.42 H new ATOM 0 HB2 TYR A 62 7.650 -2.707 2.599 1.00 0.46 H new ATOM 0 HB3 TYR A 62 9.001 -3.774 2.921 1.00 0.46 H new ATOM 0 HD1 TYR A 62 7.118 -0.864 4.267 1.00 0.60 H new ATOM 0 HD2 TYR A 62 9.915 -3.961 5.134 1.00 0.65 H new ATOM 0 HE1 TYR A 62 6.934 -0.357 6.662 1.00 0.73 H new ATOM 0 HE2 TYR A 62 9.731 -3.456 7.530 1.00 0.77 H new ATOM 0 HH TYR A 62 8.794 -2.196 9.093 1.00 0.94 H new ATOM 834 N GLY A 63 11.685 -2.979 2.248 1.00 0.51 N ATOM 835 CA GLY A 63 13.070 -3.214 2.594 1.00 0.62 C ATOM 836 C GLY A 63 13.983 -2.119 2.077 1.00 0.64 C ATOM 837 O GLY A 63 15.104 -1.961 2.551 1.00 0.80 O ATOM 0 H GLY A 63 11.295 -3.642 1.578 1.00 0.51 H new ATOM 0 HA2 GLY A 63 13.165 -3.283 3.678 1.00 0.62 H new ATOM 0 HA3 GLY A 63 13.387 -4.173 2.184 1.00 0.62 H new ATOM 841 N ARG A 64 13.508 -1.373 1.090 1.00 0.60 N ATOM 842 CA ARG A 64 14.248 -0.231 0.574 1.00 0.68 C ATOM 843 C ARG A 64 14.087 0.983 1.477 1.00 0.71 C ATOM 844 O ARG A 64 15.071 1.596 1.882 1.00 0.84 O ATOM 845 CB ARG A 64 13.782 0.119 -0.839 1.00 0.73 C ATOM 846 CG ARG A 64 14.416 -0.738 -1.917 1.00 1.17 C ATOM 847 CD ARG A 64 13.901 -0.379 -3.302 1.00 1.29 C ATOM 848 NE ARG A 64 13.856 1.071 -3.527 1.00 1.76 N ATOM 849 CZ ARG A 64 14.914 1.826 -3.822 1.00 2.22 C ATOM 850 NH1 ARG A 64 16.134 1.295 -3.873 1.00 2.24 N ATOM 851 NH2 ARG A 64 14.751 3.121 -4.060 1.00 3.11 N ATOM 0 H ARG A 64 12.613 -1.538 0.630 1.00 0.60 H new ATOM 0 HA ARG A 64 15.302 -0.509 0.547 1.00 0.68 H new ATOM 0 HB2 ARG A 64 12.699 0.012 -0.892 1.00 0.73 H new ATOM 0 HB3 ARG A 64 14.009 1.166 -1.039 1.00 0.73 H new ATOM 0 HG2 ARG A 64 15.499 -0.615 -1.889 1.00 1.17 H new ATOM 0 HG3 ARG A 64 14.209 -1.789 -1.714 1.00 1.17 H new ATOM 0 HD2 ARG A 64 14.540 -0.840 -4.055 1.00 1.29 H new ATOM 0 HD3 ARG A 64 12.902 -0.795 -3.434 1.00 1.29 H new ATOM 0 HE ARG A 64 12.950 1.534 -3.452 1.00 1.76 H new ATOM 0 HH11 ARG A 64 16.266 0.301 -3.685 1.00 2.24 H new ATOM 0 HH12 ARG A 64 16.937 1.882 -4.100 1.00 2.24 H new ATOM 0 HH21 ARG A 64 13.819 3.534 -4.017 1.00 3.11 H new ATOM 0 HH22 ARG A 64 15.557 3.703 -4.286 1.00 3.11 H new ATOM 865 N ARG A 65 12.840 1.310 1.803 1.00 0.67 N ATOM 866 CA ARG A 65 12.528 2.529 2.550 1.00 0.77 C ATOM 867 C ARG A 65 13.203 2.547 3.925 1.00 0.83 C ATOM 868 O ARG A 65 13.804 3.549 4.313 1.00 0.97 O ATOM 869 CB ARG A 65 11.009 2.690 2.704 1.00 0.84 C ATOM 870 CG ARG A 65 10.608 3.972 3.420 1.00 1.33 C ATOM 871 CD ARG A 65 9.098 4.146 3.491 1.00 1.31 C ATOM 872 NE ARG A 65 8.729 5.335 4.258 1.00 1.86 N ATOM 873 CZ ARG A 65 7.489 5.628 4.647 1.00 2.08 C ATOM 874 NH1 ARG A 65 6.466 4.873 4.270 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.272 6.701 5.392 1.00 2.98 N ATOM 0 H ARG A 65 12.025 0.747 1.561 1.00 0.67 H new ATOM 0 HA ARG A 65 12.922 3.369 1.978 1.00 0.77 H new ATOM 0 HB2 ARG A 65 10.547 2.674 1.717 1.00 0.84 H new ATOM 0 HB3 ARG A 65 10.614 1.836 3.255 1.00 0.84 H new ATOM 0 HG2 ARG A 65 11.019 3.965 4.430 1.00 1.33 H new ATOM 0 HG3 ARG A 65 11.046 4.826 2.904 1.00 1.33 H new ATOM 0 HD2 ARG A 65 8.692 4.222 2.482 1.00 1.31 H new ATOM 0 HD3 ARG A 65 8.651 3.264 3.949 1.00 1.31 H new ATOM 0 HE ARG A 65 9.473 5.985 4.513 1.00 1.86 H new ATOM 0 HH11 ARG A 65 6.625 4.059 3.676 1.00 1.79 H new ATOM 0 HH12 ARG A 65 5.521 5.106 4.574 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.052 7.298 5.665 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.325 6.930 5.693 1.00 2.98 H new ATOM 889 N TYR A 66 13.115 1.443 4.655 1.00 0.82 N ATOM 890 CA TYR A 66 13.655 1.395 6.012 1.00 0.96 C ATOM 891 C TYR A 66 14.940 0.581 6.086 1.00 1.07 C ATOM 892 O TYR A 66 15.529 0.431 7.159 1.00 1.35 O ATOM 893 CB TYR A 66 12.615 0.836 6.986 1.00 1.04 C ATOM 894 CG TYR A 66 11.500 1.808 7.289 1.00 1.07 C ATOM 895 CD1 TYR A 66 11.669 2.835 8.208 1.00 1.59 C ATOM 896 CD2 TYR A 66 10.269 1.691 6.657 1.00 1.43 C ATOM 897 CE1 TYR A 66 10.642 3.718 8.487 1.00 1.71 C ATOM 898 CE2 TYR A 66 9.240 2.567 6.931 1.00 1.50 C ATOM 899 CZ TYR A 66 9.463 3.616 7.851 1.00 1.32 C ATOM 900 OH TYR A 66 8.405 4.450 8.118 1.00 1.50 O ATOM 0 H TYR A 66 12.680 0.577 4.337 1.00 0.82 H new ATOM 0 HA TYR A 66 13.897 2.418 6.300 1.00 0.96 H new ATOM 0 HB2 TYR A 66 12.189 -0.076 6.568 1.00 1.04 H new ATOM 0 HB3 TYR A 66 13.110 0.560 7.917 1.00 1.04 H new ATOM 0 HD1 TYR A 66 12.617 2.946 8.713 1.00 1.59 H new ATOM 0 HD2 TYR A 66 10.115 0.900 5.938 1.00 1.43 H new ATOM 0 HE1 TYR A 66 10.789 4.496 9.222 1.00 1.71 H new ATOM 0 HE2 TYR A 66 8.280 2.453 6.450 1.00 1.50 H new ATOM 0 HH TYR A 66 7.564 3.967 7.976 1.00 1.50 H new