USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 429 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 25 LYS NZ :NH3+ -157:sc= -1.09 (180deg=-1.83) USER MOD Set 1.2: A 53 TYR OH : rot -119:sc= 0.211 USER MOD Set 1.3: A 54 GLN : amide:sc= -4.01! C(o=-4.9!,f=-6.6!) USER MOD Set 2.1: A 24 THR OG1 : rot -170:sc= 0 USER MOD Set 2.2: A 65 ASN : amide:sc= -7.34! C(o=-7.3!,f=-18!) USER MOD Set 3.1: A 2 THR OG1 : rot 95:sc= 1.19 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -1.14 USER MOD Single : A 1 ILE N :NH3+ 148:sc= -0.0559 (180deg=-0.401) USER MOD Single : A 4 TYR OH : rot 100:sc= 0.423 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -2.32! USER MOD Single : A 11 THR OG1 : rot -73:sc= 0.0199 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.55 K(o=-3.6,f=-0.98) USER MOD Single : A 20 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.66) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 29:sc= -0.131 USER MOD Single : A 28 CYS SG : rot -170:sc= -1.93! USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= -0.0656 (180deg=-0.356) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -166:sc= -0.0391 (180deg=-0.297) USER MOD Single : A 60 SER OG : rot -55:sc= 1.09 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.00941 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.805 4.815 -0.338 1.00 0.29 N ATOM 2 CA ILE A 1 14.458 4.590 -0.922 1.00 0.23 C ATOM 3 C ILE A 1 13.360 5.059 0.026 1.00 0.20 C ATOM 4 O ILE A 1 13.523 5.031 1.245 1.00 0.27 O ATOM 5 CB ILE A 1 14.232 3.101 -1.254 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.805 2.869 -1.755 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.514 2.239 -0.035 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.539 1.453 -2.216 1.00 0.19 C ATOM 0 H1 ILE A 1 16.454 4.072 -0.667 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.162 5.745 -0.637 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.743 4.786 0.700 1.00 0.29 H new ATOM 0 HA ILE A 1 14.412 5.173 -1.842 1.00 0.23 H new ATOM 0 HB ILE A 1 14.923 2.817 -2.048 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.105 3.118 -0.957 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.604 3.553 -2.580 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.350 1.191 -0.285 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.548 2.380 0.279 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.846 2.527 0.777 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.507 1.369 -2.556 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.213 1.205 -3.036 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.706 0.764 -1.388 1.00 0.19 H new ATOM 22 N THR A 2 12.245 5.491 -0.549 1.00 0.18 N ATOM 23 CA THR A 2 11.114 5.964 0.224 1.00 0.17 C ATOM 24 C THR A 2 9.812 5.351 -0.283 1.00 0.20 C ATOM 25 O THR A 2 9.736 4.894 -1.423 1.00 0.27 O ATOM 26 CB THR A 2 11.004 7.493 0.154 1.00 0.19 C ATOM 27 OG1 THR A 2 11.300 7.947 -1.172 1.00 0.26 O ATOM 28 CG2 THR A 2 11.946 8.154 1.148 1.00 0.19 C ATOM 0 H THR A 2 12.104 5.522 -1.559 1.00 0.18 H new ATOM 0 HA THR A 2 11.278 5.660 1.258 1.00 0.17 H new ATOM 0 HB THR A 2 9.982 7.772 0.412 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.466 8.052 -1.676 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.848 9.237 1.077 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.693 7.832 2.158 1.00 0.19 H new ATOM 0 HG23 THR A 2 12.973 7.867 0.922 1.00 0.19 H new ATOM 36 N CYS A 3 8.788 5.343 0.568 1.00 0.16 N ATOM 37 CA CYS A 3 7.488 4.787 0.195 1.00 0.19 C ATOM 38 C CYS A 3 6.356 5.524 0.919 1.00 0.19 C ATOM 39 O CYS A 3 6.529 5.975 2.052 1.00 0.27 O ATOM 40 CB CYS A 3 7.429 3.287 0.521 1.00 0.24 C ATOM 41 SG CYS A 3 9.019 2.413 0.355 1.00 0.41 S ATOM 0 H CYS A 3 8.832 5.714 1.517 1.00 0.16 H new ATOM 0 HA CYS A 3 7.360 4.919 -0.879 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.066 3.164 1.542 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.699 2.814 -0.136 1.00 0.24 H new ATOM 46 N TYR A 4 5.199 5.648 0.261 1.00 0.16 N ATOM 47 CA TYR A 4 4.050 6.332 0.843 1.00 0.18 C ATOM 48 C TYR A 4 3.321 5.462 1.854 1.00 0.23 C ATOM 49 O TYR A 4 3.112 4.270 1.634 1.00 0.26 O ATOM 50 CB TYR A 4 3.082 6.742 -0.259 1.00 0.20 C ATOM 51 CG TYR A 4 3.639 7.793 -1.193 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.221 8.950 -0.692 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.591 7.625 -2.573 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.738 9.912 -1.539 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.109 8.581 -3.425 1.00 0.35 C ATOM 56 CZ TYR A 4 4.647 9.730 -2.915 1.00 0.28 C ATOM 57 OH TYR A 4 5.198 10.676 -3.749 1.00 0.35 O ATOM 0 H TYR A 4 5.038 5.281 -0.677 1.00 0.16 H new ATOM 0 HA TYR A 4 4.423 7.213 1.365 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.810 5.860 -0.839 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.166 7.120 0.195 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.270 9.100 0.376 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.142 6.733 -2.985 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.208 10.797 -1.136 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.089 8.421 -4.493 1.00 0.35 H new ATOM 0 HH TYR A 4 6.070 10.363 -4.068 1.00 0.35 H new ATOM 67 N LYS A 5 2.944 6.075 2.969 1.00 0.32 N ATOM 68 CA LYS A 5 2.209 5.375 4.017 1.00 0.40 C ATOM 69 C LYS A 5 0.709 5.423 3.727 1.00 0.49 C ATOM 70 O LYS A 5 0.281 6.102 2.801 1.00 0.86 O ATOM 71 CB LYS A 5 2.504 5.999 5.384 1.00 0.58 C ATOM 72 CG LYS A 5 3.983 6.008 5.747 1.00 0.92 C ATOM 73 CD LYS A 5 4.581 4.606 5.738 1.00 1.68 C ATOM 74 CE LYS A 5 3.927 3.705 6.775 1.00 2.11 C ATOM 75 NZ LYS A 5 4.541 2.349 6.797 1.00 2.69 N ATOM 0 H LYS A 5 3.135 7.056 3.172 1.00 0.32 H new ATOM 0 HA LYS A 5 2.532 4.334 4.034 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.130 7.023 5.394 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.954 5.451 6.150 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.526 6.638 5.042 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.111 6.451 6.735 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.462 4.166 4.748 1.00 1.68 H new ATOM 0 HD3 LYS A 5 5.652 4.666 5.933 1.00 1.68 H new ATOM 0 HE2 LYS A 5 4.018 4.161 7.761 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.862 3.618 6.561 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 4.068 1.765 7.516 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 4.432 1.904 5.864 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 5.552 2.429 7.027 1.00 2.69 H new ATOM 89 N THR A 6 -0.082 4.689 4.505 1.00 0.46 N ATOM 90 CA THR A 6 -1.535 4.660 4.317 1.00 0.50 C ATOM 91 C THR A 6 -2.259 5.874 4.920 1.00 0.60 C ATOM 92 O THR A 6 -3.195 6.390 4.308 1.00 0.64 O ATOM 93 CB THR A 6 -2.157 3.379 4.907 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.657 3.141 6.227 1.00 1.51 O ATOM 95 CG2 THR A 6 -1.857 2.180 4.029 1.00 1.08 C ATOM 0 H THR A 6 0.255 4.106 5.271 1.00 0.46 H new ATOM 0 HA THR A 6 -1.675 4.685 3.236 1.00 0.50 H new ATOM 0 HB THR A 6 -3.237 3.522 4.952 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.063 2.325 6.588 1.00 1.51 H new ATOM 0 HG21 THR A 6 -2.306 1.288 4.466 1.00 1.08 H new ATOM 0 HG22 THR A 6 -2.271 2.345 3.034 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.778 2.044 3.955 1.00 1.08 H new ATOM 103 N PRO A 7 -1.859 6.352 6.123 1.00 0.71 N ATOM 104 CA PRO A 7 -2.519 7.488 6.782 1.00 0.85 C ATOM 105 C PRO A 7 -2.859 8.647 5.852 1.00 0.81 C ATOM 106 O PRO A 7 -2.213 8.848 4.827 1.00 0.76 O ATOM 107 CB PRO A 7 -1.494 7.924 7.823 1.00 0.97 C ATOM 108 CG PRO A 7 -0.807 6.663 8.201 1.00 1.03 C ATOM 109 CD PRO A 7 -0.743 5.832 6.946 1.00 0.76 C ATOM 0 HA PRO A 7 -3.487 7.193 7.187 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.794 8.652 7.413 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -1.973 8.391 8.684 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.192 6.864 8.587 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.354 6.141 8.987 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.215 5.946 6.439 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.865 4.771 7.162 1.00 0.76 H new ATOM 117 N ILE A 8 -3.881 9.409 6.240 1.00 0.89 N ATOM 118 CA ILE A 8 -4.339 10.563 5.468 1.00 0.90 C ATOM 119 C ILE A 8 -3.166 11.391 4.939 1.00 0.81 C ATOM 120 O ILE A 8 -3.125 11.710 3.751 1.00 0.77 O ATOM 121 CB ILE A 8 -5.271 11.467 6.305 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.544 10.706 6.683 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.609 12.740 5.539 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.453 11.468 7.624 1.00 1.82 C ATOM 0 H ILE A 8 -4.413 9.245 7.095 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.897 10.168 4.619 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.754 11.751 7.221 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -7.096 10.465 5.774 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -6.266 9.760 7.147 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.266 13.365 6.144 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.692 13.286 5.318 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.111 12.481 4.607 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.334 10.866 7.846 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -6.919 11.686 8.549 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.762 12.402 7.155 1.00 1.82 H new ATOM 136 N PRO A 9 -2.203 11.770 5.807 1.00 0.81 N ATOM 137 CA PRO A 9 -1.034 12.547 5.386 1.00 0.75 C ATOM 138 C PRO A 9 -0.027 11.699 4.626 1.00 0.61 C ATOM 139 O PRO A 9 1.172 11.782 4.879 1.00 0.56 O ATOM 140 CB PRO A 9 -0.428 13.004 6.709 1.00 0.84 C ATOM 141 CG PRO A 9 -0.781 11.911 7.648 1.00 0.89 C ATOM 142 CD PRO A 9 -2.172 11.500 7.263 1.00 0.90 C ATOM 0 HA PRO A 9 -1.304 13.359 4.711 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.651 13.134 6.632 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.842 13.959 7.031 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -0.085 11.077 7.561 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.743 12.252 8.683 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.359 10.449 7.483 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.927 12.077 7.797 1.00 0.90 H new ATOM 150 N ILE A 10 -0.523 10.864 3.714 1.00 0.58 N ATOM 151 CA ILE A 10 0.338 10.009 2.913 1.00 0.46 C ATOM 152 C ILE A 10 1.598 10.749 2.496 1.00 0.36 C ATOM 153 O ILE A 10 1.577 11.601 1.606 1.00 0.40 O ATOM 154 CB ILE A 10 -0.392 9.473 1.662 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.307 8.314 2.054 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.606 9.027 0.603 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.714 8.442 1.523 1.00 0.61 C ATOM 0 H ILE A 10 -1.518 10.765 3.515 1.00 0.58 H new ATOM 0 HA ILE A 10 0.613 9.158 3.536 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.996 10.276 1.239 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.874 7.382 1.689 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.344 8.244 3.141 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.069 8.653 -0.269 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.229 9.873 0.311 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.236 8.235 1.008 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.303 7.582 1.843 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.167 9.356 1.908 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.690 8.480 0.434 1.00 0.61 H new ATOM 169 N THR A 11 2.692 10.425 3.165 1.00 0.30 N ATOM 170 CA THR A 11 3.972 11.045 2.889 1.00 0.27 C ATOM 171 C THR A 11 5.017 9.995 2.556 1.00 0.22 C ATOM 172 O THR A 11 4.806 8.798 2.777 1.00 0.24 O ATOM 173 CB THR A 11 4.464 11.887 4.083 1.00 0.33 C ATOM 174 OG1 THR A 11 4.266 11.167 5.305 1.00 0.38 O ATOM 175 CG2 THR A 11 3.737 13.224 4.147 1.00 0.39 C ATOM 0 H THR A 11 2.716 9.729 3.910 1.00 0.30 H new ATOM 0 HA THR A 11 3.830 11.704 2.032 1.00 0.27 H new ATOM 0 HB THR A 11 5.528 12.082 3.946 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.312 11.161 5.530 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.104 13.797 4.999 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.920 13.782 3.228 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.667 13.051 4.260 1.00 0.39 H new ATOM 183 N SER A 12 6.136 10.457 2.017 1.00 0.21 N ATOM 184 CA SER A 12 7.234 9.576 1.648 1.00 0.20 C ATOM 185 C SER A 12 8.219 9.441 2.803 1.00 0.25 C ATOM 186 O SER A 12 8.651 10.437 3.382 1.00 0.37 O ATOM 187 CB SER A 12 7.941 10.116 0.404 1.00 0.26 C ATOM 188 OG SER A 12 9.338 9.899 0.472 1.00 0.58 O ATOM 0 H SER A 12 6.308 11.444 1.825 1.00 0.21 H new ATOM 0 HA SER A 12 6.832 8.588 1.423 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.538 9.631 -0.485 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.741 11.183 0.304 1.00 0.26 H new ATOM 0 HG SER A 12 9.764 10.253 -0.337 1.00 0.58 H new ATOM 194 N GLU A 13 8.572 8.203 3.132 1.00 0.19 N ATOM 195 CA GLU A 13 9.501 7.943 4.228 1.00 0.26 C ATOM 196 C GLU A 13 10.463 6.815 3.886 1.00 0.19 C ATOM 197 O GLU A 13 10.154 5.944 3.075 1.00 0.16 O ATOM 198 CB GLU A 13 8.742 7.603 5.509 1.00 0.36 C ATOM 199 CG GLU A 13 8.171 8.820 6.216 1.00 1.32 C ATOM 200 CD GLU A 13 9.246 9.792 6.662 1.00 1.92 C ATOM 201 OE1 GLU A 13 9.840 9.568 7.737 1.00 2.55 O ATOM 202 OE2 GLU A 13 9.494 10.777 5.934 1.00 2.36 O ATOM 0 H GLU A 13 8.231 7.366 2.658 1.00 0.19 H new ATOM 0 HA GLU A 13 10.081 8.852 4.386 1.00 0.26 H new ATOM 0 HB2 GLU A 13 7.929 6.917 5.269 1.00 0.36 H new ATOM 0 HB3 GLU A 13 9.412 7.078 6.190 1.00 0.36 H new ATOM 0 HG2 GLU A 13 7.478 9.332 5.548 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.597 8.496 7.084 1.00 1.32 H new ATOM 209 N THR A 14 11.624 6.834 4.528 1.00 0.23 N ATOM 210 CA THR A 14 12.648 5.827 4.290 1.00 0.20 C ATOM 211 C THR A 14 12.355 4.542 5.059 1.00 0.21 C ATOM 212 O THR A 14 11.725 4.567 6.117 1.00 0.24 O ATOM 213 CB THR A 14 14.043 6.345 4.681 1.00 0.23 C ATOM 214 OG1 THR A 14 14.256 7.648 4.122 1.00 0.29 O ATOM 215 CG2 THR A 14 15.124 5.397 4.186 1.00 0.25 C ATOM 0 H THR A 14 11.880 7.539 5.220 1.00 0.23 H new ATOM 0 HA THR A 14 12.635 5.611 3.222 1.00 0.20 H new ATOM 0 HB THR A 14 14.096 6.403 5.768 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.145 7.972 4.377 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.103 5.781 4.472 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.976 4.413 4.630 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.069 5.317 3.100 1.00 0.25 H new ATOM 223 N CYS A 15 12.818 3.421 4.514 1.00 0.23 N ATOM 224 CA CYS A 15 12.605 2.117 5.131 1.00 0.29 C ATOM 225 C CYS A 15 13.636 1.822 6.210 1.00 0.28 C ATOM 226 O CYS A 15 14.499 2.646 6.516 1.00 0.29 O ATOM 227 CB CYS A 15 12.676 1.019 4.074 1.00 0.35 C ATOM 228 SG CYS A 15 11.559 1.262 2.662 1.00 0.81 S ATOM 0 H CYS A 15 13.346 3.391 3.642 1.00 0.23 H new ATOM 0 HA CYS A 15 11.618 2.139 5.592 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.699 0.953 3.705 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.444 0.063 4.544 1.00 0.35 H new ATOM 233 N ALA A 16 13.526 0.628 6.777 1.00 0.34 N ATOM 234 CA ALA A 16 14.440 0.169 7.812 1.00 0.36 C ATOM 235 C ALA A 16 15.604 -0.595 7.184 1.00 0.32 C ATOM 236 O ALA A 16 15.507 -1.039 6.040 1.00 0.29 O ATOM 237 CB ALA A 16 13.694 -0.714 8.803 1.00 0.39 C ATOM 0 H ALA A 16 12.802 -0.048 6.532 1.00 0.34 H new ATOM 0 HA ALA A 16 14.842 1.032 8.344 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.382 -1.055 9.576 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.886 -0.144 9.262 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.278 -1.576 8.281 1.00 0.39 H new ATOM 243 N PRO A 17 16.725 -0.759 7.914 1.00 0.38 N ATOM 244 CA PRO A 17 17.894 -1.479 7.399 1.00 0.40 C ATOM 245 C PRO A 17 17.542 -2.887 6.931 1.00 0.35 C ATOM 246 O PRO A 17 16.937 -3.666 7.670 1.00 0.36 O ATOM 247 CB PRO A 17 18.854 -1.535 8.596 1.00 0.50 C ATOM 248 CG PRO A 17 18.029 -1.177 9.786 1.00 0.61 C ATOM 249 CD PRO A 17 16.949 -0.266 9.281 1.00 0.47 C ATOM 0 HA PRO A 17 18.320 -0.983 6.527 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.288 -2.529 8.704 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.682 -0.837 8.468 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.604 -2.068 10.248 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.634 -0.682 10.546 1.00 0.61 H new ATOM 0 HD2 PRO A 17 16.046 -0.332 9.888 1.00 0.47 H new ATOM 0 HD3 PRO A 17 17.263 0.778 9.289 1.00 0.47 H new ATOM 257 N GLY A 18 17.925 -3.204 5.698 1.00 0.36 N ATOM 258 CA GLY A 18 17.642 -4.515 5.144 1.00 0.35 C ATOM 259 C GLY A 18 16.546 -4.478 4.097 1.00 0.32 C ATOM 260 O GLY A 18 16.495 -5.335 3.214 1.00 0.34 O ATOM 0 H GLY A 18 18.427 -2.575 5.072 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.550 -4.922 4.700 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.349 -5.190 5.948 1.00 0.35 H new ATOM 264 N GLN A 19 15.670 -3.482 4.192 1.00 0.28 N ATOM 265 CA GLN A 19 14.568 -3.341 3.246 1.00 0.26 C ATOM 266 C GLN A 19 14.954 -2.399 2.108 1.00 0.20 C ATOM 267 O GLN A 19 15.829 -1.549 2.268 1.00 0.41 O ATOM 268 CB GLN A 19 13.319 -2.819 3.959 1.00 0.40 C ATOM 269 CG GLN A 19 13.182 -3.318 5.389 1.00 0.48 C ATOM 270 CD GLN A 19 11.745 -3.606 5.781 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.480 -4.472 6.616 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.808 -2.885 5.179 1.00 0.53 N ATOM 0 H GLN A 19 15.702 -2.762 4.913 1.00 0.28 H new ATOM 0 HA GLN A 19 14.350 -4.323 2.826 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.342 -1.729 3.964 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.436 -3.117 3.393 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.775 -4.225 5.510 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.596 -2.574 6.069 1.00 0.48 H new ATOM 0 HE21 GLN A 19 11.071 -2.177 4.493 1.00 0.53 H new ATOM 0 HE22 GLN A 19 9.825 -3.038 5.402 1.00 0.53 H new ATOM 281 N ASN A 20 14.298 -2.553 0.959 1.00 0.19 N ATOM 282 CA ASN A 20 14.592 -1.713 -0.199 1.00 0.21 C ATOM 283 C ASN A 20 13.447 -1.734 -1.214 1.00 0.17 C ATOM 284 O ASN A 20 13.620 -1.332 -2.363 1.00 0.21 O ATOM 285 CB ASN A 20 15.892 -2.177 -0.862 1.00 0.36 C ATOM 286 CG ASN A 20 16.421 -1.180 -1.877 1.00 1.26 C ATOM 287 OD1 ASN A 20 17.117 -0.227 -1.525 1.00 2.05 O ATOM 288 ND2 ASN A 20 16.102 -1.403 -3.147 1.00 2.02 N ATOM 0 H ASN A 20 13.565 -3.246 0.806 1.00 0.19 H new ATOM 0 HA ASN A 20 14.708 -0.687 0.150 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.648 -2.343 -0.094 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.722 -3.135 -1.354 1.00 0.36 H new ATOM 0 HD21 ASN A 20 16.437 -0.772 -3.875 1.00 2.02 H new ATOM 0 HD22 ASN A 20 15.523 -2.205 -3.394 1.00 2.02 H new ATOM 295 N LEU A 21 12.278 -2.201 -0.786 1.00 0.18 N ATOM 296 CA LEU A 21 11.117 -2.261 -1.667 1.00 0.18 C ATOM 297 C LEU A 21 9.859 -1.766 -0.974 1.00 0.21 C ATOM 298 O LEU A 21 9.718 -1.876 0.237 1.00 0.39 O ATOM 299 CB LEU A 21 10.882 -3.685 -2.156 1.00 0.21 C ATOM 300 CG LEU A 21 11.699 -4.100 -3.373 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.417 -5.550 -3.701 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.378 -3.210 -4.563 1.00 1.31 C ATOM 0 H LEU A 21 12.110 -2.542 0.161 1.00 0.18 H new ATOM 0 HA LEU A 21 11.331 -1.610 -2.515 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.102 -4.373 -1.340 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.824 -3.800 -2.393 1.00 0.21 H new ATOM 0 HG LEU A 21 12.759 -3.986 -3.145 1.00 0.70 H new ATOM 0 HD11 LEU A 21 12.002 -5.846 -4.572 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.690 -6.175 -2.851 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.356 -5.674 -3.917 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.972 -3.523 -5.422 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.318 -3.294 -4.805 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.613 -2.175 -4.317 1.00 1.31 H new ATOM 314 N CYS A 22 8.935 -1.243 -1.762 1.00 0.20 N ATOM 315 CA CYS A 22 7.677 -0.735 -1.239 1.00 0.21 C ATOM 316 C CYS A 22 6.527 -1.584 -1.762 1.00 0.20 C ATOM 317 O CYS A 22 6.512 -1.958 -2.935 1.00 0.31 O ATOM 318 CB CYS A 22 7.484 0.724 -1.653 1.00 0.24 C ATOM 319 SG CYS A 22 9.000 1.733 -1.557 1.00 0.35 S ATOM 0 H CYS A 22 9.033 -1.159 -2.774 1.00 0.20 H new ATOM 0 HA CYS A 22 7.696 -0.788 -0.150 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.105 0.753 -2.675 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.721 1.173 -1.017 1.00 0.24 H new ATOM 324 N TYR A 23 5.565 -1.891 -0.899 1.00 0.21 N ATOM 325 CA TYR A 23 4.434 -2.703 -1.308 1.00 0.20 C ATOM 326 C TYR A 23 3.123 -1.966 -1.105 1.00 0.19 C ATOM 327 O TYR A 23 2.966 -1.177 -0.171 1.00 0.20 O ATOM 328 CB TYR A 23 4.400 -4.043 -0.557 1.00 0.22 C ATOM 329 CG TYR A 23 4.106 -3.932 0.925 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.802 -3.783 1.392 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.133 -3.988 1.860 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.533 -3.692 2.741 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.871 -3.897 3.214 1.00 0.23 C ATOM 334 CZ TYR A 23 3.570 -3.748 3.649 1.00 0.23 C ATOM 335 OH TYR A 23 3.305 -3.659 4.997 1.00 0.25 O ATOM 0 H TYR A 23 5.548 -1.592 0.076 1.00 0.21 H new ATOM 0 HA TYR A 23 4.559 -2.907 -2.371 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.646 -4.682 -1.016 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.361 -4.541 -0.686 1.00 0.22 H new ATOM 0 HD1 TYR A 23 1.987 -3.738 0.685 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.152 -4.105 1.523 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.516 -3.577 3.085 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.680 -3.942 3.928 1.00 0.23 H new ATOM 0 HH TYR A 23 4.144 -3.716 5.500 1.00 0.25 H new ATOM 345 N THR A 24 2.194 -2.237 -2.002 1.00 0.18 N ATOM 346 CA THR A 24 0.869 -1.645 -1.956 1.00 0.18 C ATOM 347 C THR A 24 -0.173 -2.748 -1.859 1.00 0.16 C ATOM 348 O THR A 24 -0.461 -3.433 -2.839 1.00 0.18 O ATOM 349 CB THR A 24 0.589 -0.777 -3.199 1.00 0.22 C ATOM 350 OG1 THR A 24 1.545 0.288 -3.278 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.818 -0.197 -3.158 1.00 0.25 C ATOM 0 H THR A 24 2.336 -2.875 -2.785 1.00 0.18 H new ATOM 0 HA THR A 24 0.817 -0.999 -1.079 1.00 0.18 H new ATOM 0 HB THR A 24 0.675 -1.413 -4.080 1.00 0.22 H new ATOM 0 HG1 THR A 24 1.271 0.923 -3.972 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.987 0.411 -4.047 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.545 -1.008 -3.129 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.930 0.423 -2.268 1.00 0.25 H new ATOM 359 N LYS A 25 -0.737 -2.909 -0.672 1.00 0.16 N ATOM 360 CA LYS A 25 -1.721 -3.949 -0.425 1.00 0.17 C ATOM 361 C LYS A 25 -3.140 -3.434 -0.608 1.00 0.16 C ATOM 362 O LYS A 25 -3.607 -2.596 0.155 1.00 0.19 O ATOM 363 CB LYS A 25 -1.555 -4.464 1.003 1.00 0.23 C ATOM 364 CG LYS A 25 -2.048 -5.881 1.213 1.00 0.35 C ATOM 365 CD LYS A 25 -0.915 -6.877 1.065 1.00 0.60 C ATOM 366 CE LYS A 25 -1.329 -8.263 1.531 1.00 0.69 C ATOM 367 NZ LYS A 25 -0.195 -9.227 1.490 1.00 0.75 N ATOM 0 H LYS A 25 -0.528 -2.328 0.140 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.557 -4.750 -1.145 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.501 -4.414 1.275 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.091 -3.800 1.681 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.491 -5.973 2.205 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.833 -6.108 0.491 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.601 -6.921 0.022 1.00 0.60 H new ATOM 0 HD3 LYS A 25 -0.054 -6.540 1.643 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -1.717 -8.203 2.548 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -2.140 -8.630 0.902 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 -0.566 -10.197 1.429 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.398 -9.030 0.659 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.376 -9.128 2.354 1.00 0.75 H new ATOM 381 N THR A 26 -3.825 -3.944 -1.622 1.00 0.18 N ATOM 382 CA THR A 26 -5.201 -3.550 -1.878 1.00 0.21 C ATOM 383 C THR A 26 -6.130 -4.714 -1.579 1.00 0.24 C ATOM 384 O THR A 26 -5.979 -5.798 -2.143 1.00 0.28 O ATOM 385 CB THR A 26 -5.412 -3.086 -3.328 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.316 -4.201 -4.222 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.387 -2.031 -3.715 1.00 0.31 C ATOM 0 H THR A 26 -3.451 -4.629 -2.278 1.00 0.18 H new ATOM 0 HA THR A 26 -5.427 -2.708 -1.224 1.00 0.21 H new ATOM 0 HB THR A 26 -6.407 -2.648 -3.401 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.594 -5.018 -3.757 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.557 -1.719 -4.745 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.484 -1.170 -3.054 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.384 -2.447 -3.623 1.00 0.31 H new ATOM 395 N TRP A 27 -7.090 -4.492 -0.694 1.00 0.25 N ATOM 396 CA TRP A 27 -8.015 -5.549 -0.305 1.00 0.31 C ATOM 397 C TRP A 27 -9.351 -4.985 0.183 1.00 0.37 C ATOM 398 O TRP A 27 -9.496 -3.783 0.428 1.00 0.38 O ATOM 399 CB TRP A 27 -7.376 -6.417 0.793 1.00 0.32 C ATOM 400 CG TRP A 27 -6.750 -5.603 1.886 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.098 -4.340 2.237 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.679 -5.976 2.766 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.312 -3.890 3.256 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.440 -4.873 3.609 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.899 -7.121 2.930 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.461 -4.879 4.593 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.925 -7.123 3.914 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.715 -6.010 4.731 1.00 0.39 C ATOM 0 H TRP A 27 -7.250 -3.596 -0.233 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.218 -6.158 -1.186 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.136 -7.070 1.222 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.618 -7.061 0.346 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.889 -3.769 1.773 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.368 -2.966 3.684 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.052 -7.987 2.303 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.297 -4.019 5.225 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.315 -8.003 4.053 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.945 -6.047 5.488 1.00 0.39 H new ATOM 419 N CYS A 28 -10.319 -5.878 0.310 1.00 0.45 N ATOM 420 CA CYS A 28 -11.658 -5.524 0.767 1.00 0.54 C ATOM 421 C CYS A 28 -12.421 -6.776 1.196 1.00 0.62 C ATOM 422 O CYS A 28 -12.704 -7.646 0.372 1.00 0.64 O ATOM 423 CB CYS A 28 -12.418 -4.810 -0.350 1.00 0.59 C ATOM 424 SG CYS A 28 -13.264 -3.284 0.170 1.00 1.31 S ATOM 0 H CYS A 28 -10.201 -6.869 0.100 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.570 -4.856 1.624 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.719 -4.568 -1.151 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.156 -5.496 -0.767 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.043 -2.872 -0.786 1.00 1.31 H new ATOM 534 N LYS A 37 -13.131 0.674 1.575 1.00 0.68 N ATOM 535 CA LYS A 37 -12.009 -0.067 1.062 1.00 0.57 C ATOM 536 C LYS A 37 -10.803 0.080 1.982 1.00 0.52 C ATOM 537 O LYS A 37 -10.613 1.126 2.602 1.00 0.60 O ATOM 538 CB LYS A 37 -11.664 0.437 -0.333 1.00 0.62 C ATOM 539 CG LYS A 37 -12.776 0.232 -1.347 1.00 0.84 C ATOM 540 CD LYS A 37 -12.305 0.525 -2.766 1.00 1.27 C ATOM 541 CE LYS A 37 -11.933 1.989 -2.944 1.00 1.92 C ATOM 542 NZ LYS A 37 -13.062 2.896 -2.594 1.00 2.59 N ATOM 0 HA LYS A 37 -12.276 -1.123 1.013 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.426 1.499 -0.278 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.766 -0.073 -0.683 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.138 -0.795 -1.288 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.617 0.881 -1.101 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -11.444 -0.100 -3.000 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -13.092 0.261 -3.473 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.072 2.223 -2.318 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -11.633 2.164 -3.977 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -12.876 3.845 -2.976 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -13.944 2.525 -3.001 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -13.155 2.951 -1.560 1.00 2.59 H new ATOM 556 N VAL A 38 -9.989 -0.968 2.074 1.00 0.44 N ATOM 557 CA VAL A 38 -8.803 -0.932 2.921 1.00 0.42 C ATOM 558 C VAL A 38 -7.552 -1.166 2.091 1.00 0.33 C ATOM 559 O VAL A 38 -7.598 -1.836 1.061 1.00 0.29 O ATOM 560 CB VAL A 38 -8.879 -1.980 4.051 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.722 -1.827 5.034 1.00 1.00 C ATOM 562 CG2 VAL A 38 -10.203 -1.862 4.775 1.00 1.21 C ATOM 0 H VAL A 38 -10.128 -1.847 1.575 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.758 0.057 3.376 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.801 -2.970 3.601 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.807 -2.581 5.816 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.777 -1.957 4.507 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.754 -0.834 5.482 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -10.250 -2.605 5.571 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.296 -0.864 5.204 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -11.019 -2.032 4.072 1.00 1.21 H new ATOM 572 N ILE A 39 -6.445 -0.585 2.529 1.00 0.33 N ATOM 573 CA ILE A 39 -5.174 -0.731 1.832 1.00 0.28 C ATOM 574 C ILE A 39 -4.005 -0.625 2.810 1.00 0.33 C ATOM 575 O ILE A 39 -4.006 0.225 3.698 1.00 0.55 O ATOM 576 CB ILE A 39 -5.025 0.323 0.709 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.935 -0.031 -0.469 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.576 0.434 0.254 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.964 1.023 -1.555 1.00 0.40 C ATOM 0 H ILE A 39 -6.401 -0.006 3.367 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.161 -1.721 1.375 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.326 1.293 1.105 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.604 -0.976 -0.901 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.949 -0.187 -0.099 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.499 1.181 -0.536 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.952 0.731 1.097 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.239 -0.531 -0.125 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.630 0.702 -2.356 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.324 1.964 -1.139 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.959 1.163 -1.953 1.00 0.40 H new ATOM 591 N GLU A 40 -3.015 -1.502 2.648 1.00 0.22 N ATOM 592 CA GLU A 40 -1.841 -1.506 3.520 1.00 0.24 C ATOM 593 C GLU A 40 -0.561 -1.175 2.752 1.00 0.26 C ATOM 594 O GLU A 40 -0.138 -1.932 1.881 1.00 0.54 O ATOM 595 CB GLU A 40 -1.686 -2.871 4.195 1.00 0.28 C ATOM 596 CG GLU A 40 -0.578 -2.911 5.235 1.00 0.62 C ATOM 597 CD GLU A 40 -0.844 -1.987 6.407 1.00 1.31 C ATOM 598 OE1 GLU A 40 -0.468 -0.799 6.324 1.00 2.21 O ATOM 599 OE2 GLU A 40 -1.428 -2.451 7.409 1.00 1.43 O ATOM 0 H GLU A 40 -3.002 -2.218 1.922 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.997 -0.735 4.274 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.629 -3.142 4.670 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.485 -3.624 3.433 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.465 -3.932 5.600 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.366 -2.634 4.766 1.00 0.62 H new ATOM 606 N LEU A 41 0.056 -0.045 3.088 1.00 0.19 N ATOM 607 CA LEU A 41 1.300 0.367 2.445 1.00 0.22 C ATOM 608 C LEU A 41 2.467 0.139 3.392 1.00 0.21 C ATOM 609 O LEU A 41 2.321 0.259 4.608 1.00 0.29 O ATOM 610 CB LEU A 41 1.262 1.845 2.031 1.00 0.34 C ATOM 611 CG LEU A 41 0.063 2.268 1.179 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.288 3.654 0.586 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.208 1.253 0.078 1.00 1.30 C ATOM 0 H LEU A 41 -0.285 0.600 3.801 1.00 0.19 H new ATOM 0 HA LEU A 41 1.424 -0.235 1.545 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.276 2.456 2.934 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.174 2.072 1.479 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.813 2.308 1.826 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.575 3.937 -0.016 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.421 4.377 1.391 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.179 3.641 -0.041 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -1.065 1.577 -0.513 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.668 1.173 -0.566 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.421 0.281 0.523 1.00 1.30 H new ATOM 625 N GLY A 42 3.625 -0.191 2.836 1.00 0.21 N ATOM 626 CA GLY A 42 4.788 -0.430 3.669 1.00 0.22 C ATOM 627 C GLY A 42 6.050 -0.696 2.878 1.00 0.20 C ATOM 628 O GLY A 42 6.147 -0.338 1.704 1.00 0.24 O ATOM 0 H GLY A 42 3.780 -0.297 1.833 1.00 0.21 H new ATOM 0 HA2 GLY A 42 4.948 0.434 4.314 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.590 -1.281 4.320 1.00 0.22 H new ATOM 632 N CYS A 43 7.020 -1.332 3.530 1.00 0.21 N ATOM 633 CA CYS A 43 8.294 -1.648 2.899 1.00 0.21 C ATOM 634 C CYS A 43 8.704 -3.086 3.200 1.00 0.17 C ATOM 635 O CYS A 43 8.204 -3.695 4.147 1.00 0.22 O ATOM 636 CB CYS A 43 9.373 -0.686 3.397 1.00 0.26 C ATOM 637 SG CYS A 43 10.847 -0.599 2.333 1.00 1.25 S ATOM 0 H CYS A 43 6.945 -1.639 4.500 1.00 0.21 H new ATOM 0 HA CYS A 43 8.181 -1.539 1.820 1.00 0.21 H new ATOM 0 HB2 CYS A 43 8.942 0.312 3.483 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.679 -0.989 4.398 1.00 0.26 H new ATOM 642 N ALA A 44 9.613 -3.624 2.392 1.00 0.19 N ATOM 643 CA ALA A 44 10.088 -4.987 2.578 1.00 0.19 C ATOM 644 C ALA A 44 11.349 -5.242 1.766 1.00 0.18 C ATOM 645 O ALA A 44 11.536 -4.663 0.696 1.00 0.20 O ATOM 646 CB ALA A 44 8.997 -5.974 2.201 1.00 0.23 C ATOM 0 H ALA A 44 10.034 -3.135 1.602 1.00 0.19 H new ATOM 0 HA ALA A 44 10.338 -5.125 3.630 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.362 -6.991 2.343 1.00 0.23 H new ATOM 0 HB2 ALA A 44 8.124 -5.810 2.832 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.721 -5.830 1.156 1.00 0.23 H new ATOM 652 N ALA A 45 12.216 -6.101 2.286 1.00 0.19 N ATOM 653 CA ALA A 45 13.458 -6.437 1.603 1.00 0.21 C ATOM 654 C ALA A 45 13.173 -7.015 0.225 1.00 0.20 C ATOM 655 O ALA A 45 14.002 -6.932 -0.681 1.00 0.22 O ATOM 656 CB ALA A 45 14.263 -7.425 2.432 1.00 0.24 C ATOM 0 H ALA A 45 12.082 -6.577 3.178 1.00 0.19 H new ATOM 0 HA ALA A 45 14.041 -5.524 1.479 1.00 0.21 H new ATOM 0 HB1 ALA A 45 15.189 -7.668 1.911 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.497 -6.982 3.400 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.681 -8.334 2.581 1.00 0.24 H new ATOM 662 N THR A 46 11.987 -7.597 0.080 1.00 0.19 N ATOM 663 CA THR A 46 11.575 -8.199 -1.180 1.00 0.21 C ATOM 664 C THR A 46 10.061 -8.145 -1.350 1.00 0.20 C ATOM 665 O THR A 46 9.317 -8.222 -0.372 1.00 0.22 O ATOM 666 CB THR A 46 12.028 -9.668 -1.270 1.00 0.24 C ATOM 667 OG1 THR A 46 11.726 -10.350 -0.047 1.00 0.25 O ATOM 668 CG2 THR A 46 13.518 -9.766 -1.560 1.00 0.31 C ATOM 0 H THR A 46 11.292 -7.664 0.824 1.00 0.19 H new ATOM 0 HA THR A 46 12.050 -7.622 -1.974 1.00 0.21 H new ATOM 0 HB THR A 46 11.488 -10.139 -2.091 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.016 -11.284 -0.113 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.809 -10.815 -1.618 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.737 -9.276 -2.508 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.077 -9.278 -0.762 1.00 0.31 H new ATOM 676 N CYS A 47 9.616 -8.002 -2.597 1.00 0.21 N ATOM 677 CA CYS A 47 8.192 -7.953 -2.909 1.00 0.24 C ATOM 678 C CYS A 47 7.434 -9.073 -2.190 1.00 0.25 C ATOM 679 O CYS A 47 7.755 -10.249 -2.362 1.00 0.32 O ATOM 680 CB CYS A 47 7.990 -8.081 -4.419 1.00 0.29 C ATOM 681 SG CYS A 47 6.255 -8.304 -4.923 1.00 0.32 S ATOM 0 H CYS A 47 10.226 -7.918 -3.410 1.00 0.21 H new ATOM 0 HA CYS A 47 7.798 -6.996 -2.566 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.386 -7.189 -4.904 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.574 -8.927 -4.782 1.00 0.29 H new ATOM 686 N PRO A 48 6.417 -8.728 -1.373 1.00 0.27 N ATOM 687 CA PRO A 48 5.630 -9.720 -0.638 1.00 0.33 C ATOM 688 C PRO A 48 4.598 -10.407 -1.527 1.00 0.36 C ATOM 689 O PRO A 48 4.297 -9.933 -2.623 1.00 0.36 O ATOM 690 CB PRO A 48 4.947 -8.876 0.435 1.00 0.38 C ATOM 691 CG PRO A 48 4.743 -7.564 -0.223 1.00 0.49 C ATOM 692 CD PRO A 48 5.946 -7.351 -1.097 1.00 0.35 C ATOM 0 HA PRO A 48 6.240 -10.531 -0.241 1.00 0.33 H new ATOM 0 HB2 PRO A 48 4.001 -9.317 0.749 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.567 -8.784 1.327 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.826 -7.561 -0.813 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.650 -6.767 0.515 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.688 -6.823 -2.015 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.709 -6.759 -0.593 1.00 0.35 H new ATOM 700 N THR A 49 4.059 -11.525 -1.051 1.00 0.42 N ATOM 701 CA THR A 49 3.067 -12.280 -1.811 1.00 0.49 C ATOM 702 C THR A 49 1.663 -12.093 -1.252 1.00 0.50 C ATOM 703 O THR A 49 1.483 -11.676 -0.107 1.00 0.54 O ATOM 704 CB THR A 49 3.400 -13.782 -1.835 1.00 0.63 C ATOM 705 OG1 THR A 49 3.789 -14.222 -0.528 1.00 0.69 O ATOM 706 CG2 THR A 49 4.512 -14.070 -2.830 1.00 0.68 C ATOM 0 H THR A 49 4.292 -11.928 -0.144 1.00 0.42 H new ATOM 0 HA THR A 49 3.098 -11.888 -2.828 1.00 0.49 H new ATOM 0 HB THR A 49 2.508 -14.326 -2.145 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.997 -15.179 -0.554 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.732 -15.138 -2.831 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.196 -13.764 -3.827 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.407 -13.516 -2.546 1.00 0.68 H new ATOM 714 N VAL A 50 0.673 -12.409 -2.079 1.00 0.54 N ATOM 715 CA VAL A 50 -0.728 -12.286 -1.691 1.00 0.58 C ATOM 716 C VAL A 50 -1.529 -13.515 -2.101 1.00 0.75 C ATOM 717 O VAL A 50 -0.979 -14.479 -2.632 1.00 0.84 O ATOM 718 CB VAL A 50 -1.381 -11.042 -2.318 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.919 -9.781 -1.609 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.075 -10.971 -3.806 1.00 0.57 C ATOM 0 H VAL A 50 0.816 -12.754 -3.028 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.740 -12.191 -0.605 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.461 -11.122 -2.197 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.392 -8.912 -2.067 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.197 -9.833 -0.556 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.164 -9.692 -1.694 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.545 -10.085 -4.232 1.00 0.57 H new ATOM 0 HG22 VAL A 50 0.004 -10.916 -3.953 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.464 -11.861 -4.300 1.00 0.57 H new ATOM 730 N GLU A 51 -2.834 -13.469 -1.849 1.00 0.81 N ATOM 731 CA GLU A 51 -3.715 -14.575 -2.193 1.00 0.98 C ATOM 732 C GLU A 51 -4.749 -14.154 -3.242 1.00 0.93 C ATOM 733 O GLU A 51 -4.400 -13.526 -4.242 1.00 0.92 O ATOM 734 CB GLU A 51 -4.395 -15.124 -0.935 1.00 1.09 C ATOM 735 CG GLU A 51 -4.997 -14.055 -0.043 1.00 0.99 C ATOM 736 CD GLU A 51 -5.378 -14.592 1.323 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.194 -15.536 1.384 1.00 1.39 O ATOM 738 OE2 GLU A 51 -4.856 -14.072 2.332 1.00 1.31 O ATOM 0 H GLU A 51 -3.302 -12.677 -1.408 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.112 -15.370 -2.631 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.180 -15.819 -1.233 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.666 -15.694 -0.360 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.283 -13.240 0.076 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -5.880 -13.637 -0.526 1.00 0.99 H new ATOM 745 N SER A 52 -6.018 -14.497 -3.016 1.00 0.98 N ATOM 746 CA SER A 52 -7.074 -14.177 -3.968 1.00 0.97 C ATOM 747 C SER A 52 -7.757 -12.836 -3.690 1.00 0.78 C ATOM 748 O SER A 52 -7.520 -11.855 -4.396 1.00 0.75 O ATOM 749 CB SER A 52 -8.120 -15.294 -3.981 1.00 1.11 C ATOM 750 OG SER A 52 -9.161 -15.008 -4.900 1.00 1.15 O ATOM 0 H SER A 52 -6.335 -14.995 -2.184 1.00 0.98 H new ATOM 0 HA SER A 52 -6.596 -14.091 -4.944 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.645 -16.238 -4.247 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.537 -15.418 -2.981 1.00 1.11 H new ATOM 0 HG SER A 52 -9.815 -15.738 -4.891 1.00 1.15 H new ATOM 756 N TYR A 53 -8.607 -12.801 -2.665 1.00 0.73 N ATOM 757 CA TYR A 53 -9.361 -11.593 -2.327 1.00 0.62 C ATOM 758 C TYR A 53 -8.473 -10.357 -2.186 1.00 0.57 C ATOM 759 O TYR A 53 -8.948 -9.232 -2.343 1.00 0.72 O ATOM 760 CB TYR A 53 -10.181 -11.805 -1.048 1.00 0.64 C ATOM 761 CG TYR A 53 -9.357 -11.985 0.209 1.00 0.69 C ATOM 762 CD1 TYR A 53 -8.885 -10.886 0.917 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.064 -13.252 0.695 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.142 -11.047 2.071 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.321 -13.420 1.848 1.00 1.05 C ATOM 766 CZ TYR A 53 -7.863 -12.316 2.531 1.00 0.94 C ATOM 767 OH TYR A 53 -7.124 -12.479 3.681 1.00 1.10 O ATOM 0 H TYR A 53 -8.792 -13.596 -2.053 1.00 0.73 H new ATOM 0 HA TYR A 53 -10.036 -11.407 -3.162 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.844 -10.951 -0.912 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.814 -12.682 -1.180 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.102 -9.890 0.560 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.423 -14.121 0.163 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -7.782 -10.183 2.610 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.101 -14.413 2.212 1.00 1.05 H new ATOM 0 HH TYR A 53 -6.304 -12.974 3.475 1.00 1.10 H new ATOM 777 N GLN A 54 -7.191 -10.555 -1.895 1.00 0.61 N ATOM 778 CA GLN A 54 -6.278 -9.425 -1.737 1.00 0.70 C ATOM 779 C GLN A 54 -5.347 -9.287 -2.942 1.00 0.66 C ATOM 780 O GLN A 54 -5.200 -10.214 -3.738 1.00 0.81 O ATOM 781 CB GLN A 54 -5.469 -9.578 -0.449 1.00 0.85 C ATOM 782 CG GLN A 54 -4.294 -10.531 -0.563 1.00 0.89 C ATOM 783 CD GLN A 54 -3.848 -11.058 0.784 1.00 1.62 C ATOM 784 OE1 GLN A 54 -2.658 -11.252 1.029 1.00 2.37 O ATOM 785 NE2 GLN A 54 -4.812 -11.311 1.661 1.00 1.90 N ATOM 0 H GLN A 54 -6.764 -11.472 -1.765 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.875 -8.515 -1.675 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.100 -8.598 -0.146 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.131 -9.928 0.343 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -4.569 -11.368 -1.205 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -3.460 -10.020 -1.045 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -5.786 -11.134 1.414 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -4.579 -11.682 2.582 1.00 1.90 H new ATOM 794 N ASP A 55 -4.722 -8.117 -3.063 1.00 0.50 N ATOM 795 CA ASP A 55 -3.806 -7.837 -4.165 1.00 0.46 C ATOM 796 C ASP A 55 -2.610 -7.031 -3.668 1.00 0.40 C ATOM 797 O ASP A 55 -2.668 -6.426 -2.597 1.00 0.38 O ATOM 798 CB ASP A 55 -4.528 -7.064 -5.270 1.00 0.49 C ATOM 799 CG ASP A 55 -4.122 -7.522 -6.657 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.701 -8.513 -7.148 1.00 0.90 O ATOM 801 OD2 ASP A 55 -3.224 -6.889 -7.251 1.00 0.84 O ATOM 0 H ASP A 55 -4.835 -7.344 -2.407 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.451 -8.785 -4.568 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.605 -7.186 -5.151 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.314 -6.000 -5.165 1.00 0.49 H new ATOM 806 N ILE A 56 -1.524 -7.024 -4.440 1.00 0.38 N ATOM 807 CA ILE A 56 -0.331 -6.285 -4.044 1.00 0.34 C ATOM 808 C ILE A 56 0.490 -5.806 -5.243 1.00 0.33 C ATOM 809 O ILE A 56 0.444 -6.394 -6.323 1.00 0.36 O ATOM 810 CB ILE A 56 0.573 -7.137 -3.134 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.676 -6.275 -2.523 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.173 -8.298 -3.913 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.727 -6.346 -1.015 1.00 0.55 C ATOM 0 H ILE A 56 -1.447 -7.515 -5.331 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.689 -5.410 -3.501 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.035 -7.544 -2.326 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.638 -6.589 -2.927 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.527 -5.239 -2.826 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.809 -8.889 -3.254 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.373 -8.926 -4.304 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.768 -7.912 -4.741 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.533 -5.710 -0.648 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.778 -6.004 -0.602 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.907 -7.375 -0.705 1.00 0.55 H new ATOM 825 N LYS A 57 1.238 -4.728 -5.026 1.00 0.34 N ATOM 826 CA LYS A 57 2.108 -4.153 -6.047 1.00 0.36 C ATOM 827 C LYS A 57 3.455 -3.807 -5.418 1.00 0.33 C ATOM 828 O LYS A 57 3.507 -3.167 -4.369 1.00 0.53 O ATOM 829 CB LYS A 57 1.475 -2.900 -6.657 1.00 0.40 C ATOM 830 CG LYS A 57 0.112 -3.151 -7.283 1.00 1.32 C ATOM 831 CD LYS A 57 -0.498 -1.868 -7.822 1.00 1.62 C ATOM 832 CE LYS A 57 -1.848 -2.124 -8.473 1.00 2.06 C ATOM 833 NZ LYS A 57 -1.737 -3.050 -9.634 1.00 2.48 N ATOM 0 H LYS A 57 1.258 -4.228 -4.137 1.00 0.34 H new ATOM 0 HA LYS A 57 2.250 -4.882 -6.845 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.376 -2.139 -5.883 1.00 0.40 H new ATOM 0 HB3 LYS A 57 2.146 -2.497 -7.416 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.209 -3.876 -8.091 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.555 -3.589 -6.541 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.615 -1.150 -7.010 1.00 1.62 H new ATOM 0 HD3 LYS A 57 0.179 -1.420 -8.549 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -2.532 -2.545 -7.737 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -2.277 -1.178 -8.803 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.615 -3.016 -10.190 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -0.937 -2.762 -10.232 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.582 -4.020 -9.291 1.00 2.48 H new ATOM 847 N CYS A 58 4.544 -4.227 -6.054 1.00 0.23 N ATOM 848 CA CYS A 58 5.874 -3.976 -5.507 1.00 0.21 C ATOM 849 C CYS A 58 6.759 -3.185 -6.464 1.00 0.17 C ATOM 850 O CYS A 58 6.805 -3.452 -7.664 1.00 0.29 O ATOM 851 CB CYS A 58 6.544 -5.299 -5.142 1.00 0.31 C ATOM 852 SG CYS A 58 5.396 -6.532 -4.453 1.00 1.04 S ATOM 0 H CYS A 58 4.534 -4.736 -6.938 1.00 0.23 H new ATOM 0 HA CYS A 58 5.747 -3.367 -4.612 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.018 -5.714 -6.031 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.336 -5.108 -4.418 1.00 0.31 H new ATOM 857 N CYS A 59 7.463 -2.210 -5.898 1.00 0.20 N ATOM 858 CA CYS A 59 8.378 -1.356 -6.645 1.00 0.22 C ATOM 859 C CYS A 59 9.459 -0.835 -5.709 1.00 0.18 C ATOM 860 O CYS A 59 9.357 -0.991 -4.497 1.00 0.30 O ATOM 861 CB CYS A 59 7.633 -0.183 -7.280 1.00 0.38 C ATOM 862 SG CYS A 59 6.548 -0.641 -8.669 1.00 0.68 S ATOM 0 H CYS A 59 7.414 -1.989 -4.903 1.00 0.20 H new ATOM 0 HA CYS A 59 8.832 -1.944 -7.443 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.033 0.308 -6.514 1.00 0.38 H new ATOM 0 HB3 CYS A 59 8.362 0.547 -7.631 1.00 0.38 H new ATOM 867 N SER A 60 10.490 -0.212 -6.262 1.00 0.20 N ATOM 868 CA SER A 60 11.580 0.308 -5.443 1.00 0.21 C ATOM 869 C SER A 60 11.531 1.833 -5.345 1.00 0.16 C ATOM 870 O SER A 60 12.567 2.500 -5.370 1.00 0.22 O ATOM 871 CB SER A 60 12.925 -0.151 -6.010 1.00 0.31 C ATOM 872 OG SER A 60 14.007 0.383 -5.268 1.00 1.22 O ATOM 0 H SER A 60 10.596 -0.054 -7.264 1.00 0.20 H new ATOM 0 HA SER A 60 11.464 -0.088 -4.434 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.975 -1.240 -5.997 1.00 0.31 H new ATOM 0 HB3 SER A 60 13.008 0.159 -7.052 1.00 0.31 H new ATOM 0 HG SER A 60 13.928 1.359 -5.231 1.00 1.22 H new ATOM 878 N THR A 61 10.323 2.381 -5.223 1.00 0.17 N ATOM 879 CA THR A 61 10.149 3.827 -5.111 1.00 0.18 C ATOM 880 C THR A 61 8.705 4.194 -4.776 1.00 0.15 C ATOM 881 O THR A 61 7.766 3.568 -5.270 1.00 0.15 O ATOM 882 CB THR A 61 10.560 4.547 -6.409 1.00 0.24 C ATOM 883 OG1 THR A 61 10.318 5.953 -6.288 1.00 1.25 O ATOM 884 CG2 THR A 61 9.794 3.997 -7.603 1.00 1.07 C ATOM 0 H THR A 61 9.454 1.848 -5.199 1.00 0.17 H new ATOM 0 HA THR A 61 10.798 4.154 -4.299 1.00 0.18 H new ATOM 0 HB THR A 61 11.624 4.374 -6.570 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.584 6.403 -7.117 1.00 1.25 H new ATOM 0 HG21 THR A 61 10.103 4.522 -8.507 1.00 1.07 H new ATOM 0 HG22 THR A 61 10.005 2.933 -7.712 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.725 4.141 -7.447 1.00 1.07 H new ATOM 892 N ASP A 62 8.535 5.206 -3.924 1.00 0.17 N ATOM 893 CA ASP A 62 7.211 5.670 -3.531 1.00 0.18 C ATOM 894 C ASP A 62 6.384 6.059 -4.751 1.00 0.17 C ATOM 895 O ASP A 62 5.154 5.989 -4.724 1.00 0.18 O ATOM 896 CB ASP A 62 7.326 6.869 -2.589 1.00 0.23 C ATOM 897 CG ASP A 62 8.048 8.038 -3.230 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.395 8.810 -3.963 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.267 8.183 -2.998 1.00 0.29 O ATOM 0 H ASP A 62 9.304 5.720 -3.493 1.00 0.17 H new ATOM 0 HA ASP A 62 6.710 4.851 -3.015 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.329 7.185 -2.283 1.00 0.23 H new ATOM 0 HB3 ASP A 62 7.856 6.569 -1.685 1.00 0.23 H new ATOM 904 N ASP A 63 7.065 6.472 -5.817 1.00 0.22 N ATOM 905 CA ASP A 63 6.392 6.874 -7.048 1.00 0.27 C ATOM 906 C ASP A 63 5.492 5.756 -7.561 1.00 0.25 C ATOM 907 O ASP A 63 4.545 6.000 -8.309 1.00 0.32 O ATOM 908 CB ASP A 63 7.419 7.253 -8.117 1.00 0.36 C ATOM 909 CG ASP A 63 6.773 7.778 -9.385 1.00 1.08 C ATOM 910 OD1 ASP A 63 6.493 8.994 -9.450 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.545 6.972 -10.311 1.00 1.76 O ATOM 0 H ASP A 63 8.082 6.537 -5.853 1.00 0.22 H new ATOM 0 HA ASP A 63 5.773 7.744 -6.829 1.00 0.27 H new ATOM 0 HB2 ASP A 63 8.093 8.010 -7.716 1.00 0.36 H new ATOM 0 HB3 ASP A 63 8.027 6.381 -8.357 1.00 0.36 H new ATOM 916 N CYS A 64 5.797 4.529 -7.152 1.00 0.25 N ATOM 917 CA CYS A 64 5.018 3.369 -7.561 1.00 0.28 C ATOM 918 C CYS A 64 4.219 2.812 -6.386 1.00 0.25 C ATOM 919 O CYS A 64 3.384 1.924 -6.557 1.00 0.31 O ATOM 920 CB CYS A 64 5.935 2.289 -8.135 1.00 0.32 C ATOM 921 SG CYS A 64 5.073 0.753 -8.609 1.00 0.41 S ATOM 0 H CYS A 64 6.581 4.313 -6.536 1.00 0.25 H new ATOM 0 HA CYS A 64 4.318 3.684 -8.335 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.447 2.690 -9.010 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.702 2.050 -7.398 1.00 0.32 H new ATOM 926 N ASN A 65 4.474 3.342 -5.190 1.00 0.24 N ATOM 927 CA ASN A 65 3.762 2.897 -3.996 1.00 0.24 C ATOM 928 C ASN A 65 2.976 4.055 -3.347 1.00 0.25 C ATOM 929 O ASN A 65 3.378 4.618 -2.326 1.00 0.35 O ATOM 930 CB ASN A 65 4.733 2.230 -2.996 1.00 0.25 C ATOM 931 CG ASN A 65 4.509 2.666 -1.569 1.00 0.67 C ATOM 932 OD1 ASN A 65 5.186 3.558 -1.089 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.547 2.069 -0.890 1.00 0.46 N ATOM 0 H ASN A 65 5.164 4.075 -5.024 1.00 0.24 H new ATOM 0 HA ASN A 65 3.032 2.146 -4.297 1.00 0.24 H new ATOM 0 HB2 ASN A 65 4.623 1.147 -3.060 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.758 2.464 -3.284 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.350 2.351 0.070 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.001 1.326 -1.326 1.00 0.46 H new ATOM 940 N PRO A 66 1.881 4.492 -4.002 1.00 0.25 N ATOM 941 CA PRO A 66 1.003 5.531 -3.497 1.00 0.29 C ATOM 942 C PRO A 66 -0.333 4.960 -3.029 1.00 0.31 C ATOM 943 O PRO A 66 -0.499 3.744 -2.942 1.00 0.64 O ATOM 944 CB PRO A 66 0.804 6.344 -4.762 1.00 0.34 C ATOM 945 CG PRO A 66 0.622 5.293 -5.807 1.00 0.46 C ATOM 946 CD PRO A 66 1.460 4.108 -5.360 1.00 0.30 C ATOM 0 HA PRO A 66 1.397 6.075 -2.638 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.066 6.997 -4.690 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.664 6.980 -4.973 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.428 5.015 -5.902 1.00 0.46 H new ATOM 0 HG3 PRO A 66 0.946 5.654 -6.783 1.00 0.46 H new ATOM 0 HD2 PRO A 66 0.882 3.184 -5.357 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.315 3.948 -6.017 1.00 0.30 H new ATOM 954 N HIS A 67 -1.278 5.842 -2.727 1.00 0.26 N ATOM 955 CA HIS A 67 -2.606 5.422 -2.308 1.00 0.30 C ATOM 956 C HIS A 67 -3.527 5.304 -3.526 1.00 0.39 C ATOM 957 O HIS A 67 -3.913 6.316 -4.111 1.00 0.56 O ATOM 958 CB HIS A 67 -3.191 6.421 -1.309 1.00 0.39 C ATOM 959 CG HIS A 67 -4.246 5.824 -0.433 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.587 6.117 -0.555 1.00 0.59 N ATOM 961 CD2 HIS A 67 -4.146 4.937 0.581 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.267 5.432 0.348 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.415 4.709 1.049 1.00 0.56 N ATOM 0 H HIS A 67 -1.147 6.853 -2.765 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.526 4.449 -1.824 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.388 6.814 -0.685 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.614 7.265 -1.854 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -3.236 4.490 0.954 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.338 5.460 0.488 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.660 4.082 1.815 1.00 0.56 H new ATOM 972 N PRO A 68 -3.886 4.068 -3.932 1.00 0.43 N ATOM 973 CA PRO A 68 -4.753 3.831 -5.096 1.00 0.57 C ATOM 974 C PRO A 68 -6.016 4.686 -5.089 1.00 0.75 C ATOM 975 O PRO A 68 -6.374 5.282 -6.106 1.00 0.94 O ATOM 976 CB PRO A 68 -5.102 2.350 -4.956 1.00 0.71 C ATOM 977 CG PRO A 68 -3.906 1.768 -4.302 1.00 0.86 C ATOM 978 CD PRO A 68 -3.489 2.796 -3.292 1.00 0.53 C ATOM 0 HA PRO A 68 -4.260 4.092 -6.033 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.999 2.205 -4.353 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.292 1.890 -5.926 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.139 0.816 -3.825 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.112 1.577 -5.024 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -3.992 2.650 -2.336 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.417 2.759 -3.097 1.00 0.53 H new