USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 67 THR OG1 : rot 180:sc= -2.13 USER MOD Set 1.2: A 68 ASN : amide:sc= -0.286 K(o=-2.4,f=0.4) USER MOD Set 1.3: A 70 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 52 THR OG1 : rot 76:sc= 0.515 USER MOD Set 2.2: A 64 THR OG1 : rot 180:sc= 0.523 USER MOD Set 3.1: A 50 THR OG1 : rot 1:sc= 2.21 USER MOD Set 3.2: A 62 THR OG1 : rot 81:sc= 1.07 USER MOD Set 4.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 10 SER OG : rot 95:sc= -0.18 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0512 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -2.06 K(o=-2.1,f=-0.017) USER MOD Single : A 26 THR OG1 : rot -67:sc= -2.2! USER MOD Single : A 28 THR OG1 : rot 66:sc= 0.549 USER MOD Single : A 29 ASN : amide:sc= -2.12 K(o=-2.1,f=-2.6) USER MOD Single : A 30 SER OG : rot 66:sc= -1.34 USER MOD Single : A 31 GLN : amide:sc= -1.22 K(o=-1.2,f=-4.8!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 35 LYS NZ :NH3+ 154:sc=-0.00885 (180deg=-0.379) USER MOD Single : A 37 ASN : amide:sc= -2.8! C(o=-2.8!,f=-8.6!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0749 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -1.85 USER MOD Single : A 43 THR OG1 : rot -84:sc= -0.323! USER MOD Single : A 46 ASN : amide:sc= -5.11! C(o=-5.1!,f=-14!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.017 K(o=-0.017,f=-0.91) USER MOD Single : A 53 ASN : amide:sc= -0.115 K(o=-0.12,f=-1.4) USER MOD Single : A 54 SER OG : rot 101:sc= -0.578 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.285 X(o=-0.28,f=0) USER MOD Single : A 66 SER OG : rot -120:sc= -0.594 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -92:sc= 0.677 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.261 X(o=-0.26,f=0) USER MOD Single : A 78 SER OG : rot 123:sc= 2.1 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -4.242 15.934 -7.824 1.00 0.00 N ATOM 81 CA CYS A 8 -3.674 16.106 -6.492 1.00 0.00 C ATOM 82 C CYS A 8 -2.341 16.842 -6.555 1.00 0.00 C ATOM 83 O CYS A 8 -1.525 16.599 -7.445 1.00 0.00 O ATOM 84 CB CYS A 8 -3.491 14.746 -5.819 1.00 0.00 C ATOM 85 SG CYS A 8 -4.977 14.146 -4.953 1.00 0.00 S ATOM 0 HA CYS A 8 -4.367 16.707 -5.903 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.202 14.014 -6.573 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.669 14.812 -5.107 1.00 0.00 H new ATOM 90 N THR A 9 -2.127 17.742 -5.602 1.00 0.00 N ATOM 91 CA THR A 9 -0.894 18.518 -5.545 1.00 0.00 C ATOM 92 C THR A 9 -0.672 19.079 -4.144 1.00 0.00 C ATOM 93 O THR A 9 -1.564 19.703 -3.568 1.00 0.00 O ATOM 94 CB THR A 9 -0.936 19.658 -6.563 1.00 0.00 C ATOM 95 OG1 THR A 9 0.242 20.441 -6.489 1.00 0.00 O ATOM 96 CG2 THR A 9 -2.116 20.587 -6.372 1.00 0.00 C ATOM 0 H THR A 9 -2.792 17.952 -4.858 1.00 0.00 H new ATOM 0 HA THR A 9 -0.064 17.855 -5.789 1.00 0.00 H new ATOM 0 HB THR A 9 -1.028 19.173 -7.535 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.196 21.164 -7.149 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.086 21.373 -7.126 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.043 20.023 -6.472 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.070 21.035 -5.379 1.00 0.00 H new ATOM 104 N SER A 10 0.525 18.849 -3.603 1.00 0.00 N ATOM 105 CA SER A 10 0.888 19.325 -2.266 1.00 0.00 C ATOM 106 C SER A 10 0.418 18.360 -1.175 1.00 0.00 C ATOM 107 O SER A 10 0.869 18.445 -0.033 1.00 0.00 O ATOM 108 CB SER A 10 0.316 20.724 -2.005 1.00 0.00 C ATOM 109 OG SER A 10 0.260 21.483 -3.200 1.00 0.00 O ATOM 0 H SER A 10 1.266 18.331 -4.075 1.00 0.00 H new ATOM 0 HA SER A 10 1.976 19.376 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.683 20.638 -1.578 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.933 21.241 -1.270 1.00 0.00 H new ATOM 0 HG SER A 10 -0.632 21.402 -3.597 1.00 0.00 H new ATOM 115 N CYS A 11 -0.483 17.445 -1.525 1.00 0.00 N ATOM 116 CA CYS A 11 -0.994 16.477 -0.561 1.00 0.00 C ATOM 117 C CYS A 11 -0.040 15.295 -0.426 1.00 0.00 C ATOM 118 O CYS A 11 0.329 14.669 -1.419 1.00 0.00 O ATOM 119 CB CYS A 11 -2.379 15.985 -0.984 1.00 0.00 C ATOM 120 SG CYS A 11 -3.663 17.279 -0.976 1.00 0.00 S ATOM 0 H CYS A 11 -0.872 17.355 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.074 16.971 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.312 15.561 -1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.686 15.179 -0.317 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.798 16.767 -1.350 1.00 0.00 H new ATOM 125 N THR A 12 0.356 14.993 0.806 1.00 0.00 N ATOM 126 CA THR A 12 1.268 13.885 1.064 1.00 0.00 C ATOM 127 C THR A 12 0.805 13.066 2.264 1.00 0.00 C ATOM 128 O THR A 12 1.616 12.457 2.963 1.00 0.00 O ATOM 129 CB THR A 12 2.685 14.407 1.302 1.00 0.00 C ATOM 130 OG1 THR A 12 2.756 15.131 2.517 1.00 0.00 O ATOM 131 CG2 THR A 12 3.182 15.314 0.197 1.00 0.00 C ATOM 0 H THR A 12 0.060 15.499 1.640 1.00 0.00 H new ATOM 0 HA THR A 12 1.271 13.238 0.187 1.00 0.00 H new ATOM 0 HB THR A 12 3.318 13.520 1.334 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.671 15.455 2.652 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.193 15.649 0.428 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.188 14.768 -0.747 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.524 16.179 0.112 1.00 0.00 H new ATOM 139 N GLY A 13 -0.503 13.057 2.498 1.00 0.00 N ATOM 140 CA GLY A 13 -1.052 12.309 3.613 1.00 0.00 C ATOM 141 C GLY A 13 -2.033 11.242 3.168 1.00 0.00 C ATOM 142 O GLY A 13 -1.698 10.383 2.352 1.00 0.00 O ATOM 0 H GLY A 13 -1.193 13.555 1.935 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.239 11.842 4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.552 12.996 4.296 1.00 0.00 H new ATOM 146 N ALA A 14 -3.248 11.298 3.701 1.00 0.00 N ATOM 147 CA ALA A 14 -4.281 10.331 3.351 1.00 0.00 C ATOM 148 C ALA A 14 -4.924 10.683 2.014 1.00 0.00 C ATOM 149 O ALA A 14 -5.620 11.692 1.895 1.00 0.00 O ATOM 150 CB ALA A 14 -5.335 10.264 4.445 1.00 0.00 C ATOM 0 H ALA A 14 -3.542 12.003 4.377 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.813 9.351 3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.100 9.538 4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.868 9.961 5.382 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.794 11.245 4.569 1.00 0.00 H new ATOM 156 N CYS A 15 -4.686 9.847 1.008 1.00 0.00 N ATOM 157 CA CYS A 15 -5.241 10.074 -0.321 1.00 0.00 C ATOM 158 C CYS A 15 -6.646 9.491 -0.434 1.00 0.00 C ATOM 159 O CYS A 15 -6.954 8.463 0.168 1.00 0.00 O ATOM 160 CB CYS A 15 -4.331 9.460 -1.389 1.00 0.00 C ATOM 161 SG CYS A 15 -3.078 10.607 -2.050 1.00 0.00 S ATOM 0 H CYS A 15 -4.113 9.007 1.088 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.303 11.150 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.826 8.592 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.948 9.099 -2.212 1.00 0.00 H new ATOM 166 N THR A 16 -7.494 10.158 -1.211 1.00 0.00 N ATOM 167 CA THR A 16 -8.869 9.714 -1.411 1.00 0.00 C ATOM 168 C THR A 16 -9.257 9.847 -2.884 1.00 0.00 C ATOM 169 O THR A 16 -8.391 9.836 -3.756 1.00 0.00 O ATOM 170 CB THR A 16 -9.821 10.530 -0.532 1.00 0.00 C ATOM 171 OG1 THR A 16 -10.024 11.821 -1.077 1.00 0.00 O ATOM 172 CG2 THR A 16 -9.323 10.703 0.888 1.00 0.00 C ATOM 0 H THR A 16 -7.251 11.011 -1.714 1.00 0.00 H new ATOM 0 HA THR A 16 -8.945 8.665 -1.125 1.00 0.00 H new ATOM 0 HB THR A 16 -10.751 9.962 -0.507 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.636 12.326 -0.502 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.044 11.290 1.457 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.203 9.725 1.353 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.363 11.219 0.877 1.00 0.00 H new ATOM 180 N GLY A 17 -10.557 9.977 -3.161 1.00 0.00 N ATOM 181 CA GLY A 17 -11.012 10.116 -4.536 1.00 0.00 C ATOM 182 C GLY A 17 -10.244 11.188 -5.286 1.00 0.00 C ATOM 183 O GLY A 17 -10.622 12.360 -5.273 1.00 0.00 O ATOM 0 H GLY A 17 -11.298 9.988 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.900 9.163 -5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.074 10.360 -4.543 1.00 0.00 H new ATOM 187 N CYS A 18 -9.149 10.788 -5.925 1.00 0.00 N ATOM 188 CA CYS A 18 -8.309 11.720 -6.665 1.00 0.00 C ATOM 189 C CYS A 18 -7.672 11.044 -7.880 1.00 0.00 C ATOM 190 O CYS A 18 -8.148 11.191 -9.004 1.00 0.00 O ATOM 191 CB CYS A 18 -7.227 12.280 -5.738 1.00 0.00 C ATOM 192 SG CYS A 18 -6.244 13.635 -6.455 1.00 0.00 S ATOM 0 H CYS A 18 -8.823 9.822 -5.944 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.932 12.537 -7.029 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.700 12.636 -4.823 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.554 11.470 -5.455 1.00 0.00 H new ATOM 197 N GLY A 19 -6.593 10.304 -7.643 1.00 0.00 N ATOM 198 CA GLY A 19 -5.908 9.620 -8.722 1.00 0.00 C ATOM 199 C GLY A 19 -4.413 9.516 -8.486 1.00 0.00 C ATOM 200 O GLY A 19 -3.943 8.583 -7.837 1.00 0.00 O ATOM 0 H GLY A 19 -6.181 10.166 -6.720 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.325 8.620 -8.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.089 10.150 -9.657 1.00 0.00 H new ATOM 204 N ASN A 20 -3.660 10.477 -9.010 1.00 0.00 N ATOM 205 CA ASN A 20 -2.211 10.475 -8.848 1.00 0.00 C ATOM 206 C ASN A 20 -1.811 11.075 -7.504 1.00 0.00 C ATOM 207 O ASN A 20 -2.162 12.210 -7.185 1.00 0.00 O ATOM 208 CB ASN A 20 -1.547 11.239 -9.999 1.00 0.00 C ATOM 209 CG ASN A 20 -0.145 11.721 -9.667 1.00 0.00 C ATOM 210 OD1 ASN A 20 0.082 12.914 -9.464 1.00 0.00 O ATOM 211 ND2 ASN A 20 0.802 10.793 -9.610 1.00 0.00 N ATOM 0 H ASN A 20 -4.026 11.263 -9.547 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.866 9.441 -8.870 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.504 10.595 -10.877 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.166 12.096 -10.262 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.762 11.057 -9.391 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.569 9.815 -9.785 1.00 0.00 H new ATOM 218 N CYS A 21 -1.063 10.299 -6.728 1.00 0.00 N ATOM 219 CA CYS A 21 -0.595 10.742 -5.418 1.00 0.00 C ATOM 220 C CYS A 21 0.929 10.700 -5.359 1.00 0.00 C ATOM 221 O CYS A 21 1.561 9.903 -6.053 1.00 0.00 O ATOM 222 CB CYS A 21 -1.187 9.866 -4.311 1.00 0.00 C ATOM 223 SG CYS A 21 -2.968 10.130 -4.021 1.00 0.00 S ATOM 0 H CYS A 21 -0.766 9.357 -6.983 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.926 11.769 -5.264 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.023 8.819 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.647 10.057 -3.384 1.00 0.00 H new ATOM 228 N PRO A 22 1.545 11.560 -4.532 1.00 0.00 N ATOM 229 CA PRO A 22 2.995 11.612 -4.400 1.00 0.00 C ATOM 230 C PRO A 22 3.539 10.548 -3.445 1.00 0.00 C ATOM 231 O PRO A 22 3.878 9.444 -3.869 1.00 0.00 O ATOM 232 CB PRO A 22 3.250 13.022 -3.869 1.00 0.00 C ATOM 233 CG PRO A 22 1.999 13.416 -3.149 1.00 0.00 C ATOM 234 CD PRO A 22 0.874 12.549 -3.671 1.00 0.00 C ATOM 0 HA PRO A 22 3.501 11.407 -5.343 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.109 13.038 -3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.468 13.714 -4.683 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.118 13.281 -2.074 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.778 14.470 -3.316 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.334 12.066 -2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.147 13.136 -4.232 1.00 0.00 H new ATOM 242 N ASN A 23 3.627 10.880 -2.157 1.00 0.00 N ATOM 243 CA ASN A 23 4.135 9.943 -1.161 1.00 0.00 C ATOM 244 C ASN A 23 3.013 9.475 -0.254 1.00 0.00 C ATOM 245 O ASN A 23 3.178 9.360 0.962 1.00 0.00 O ATOM 246 CB ASN A 23 5.250 10.595 -0.340 1.00 0.00 C ATOM 247 CG ASN A 23 6.613 10.438 -0.988 1.00 0.00 C ATOM 248 OD1 ASN A 23 7.640 10.443 -0.308 1.00 0.00 O ATOM 249 ND2 ASN A 23 6.632 10.297 -2.311 1.00 0.00 N ATOM 0 H ASN A 23 3.354 11.788 -1.782 1.00 0.00 H new ATOM 0 HA ASN A 23 4.546 9.075 -1.677 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.031 11.655 -0.213 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.271 10.152 0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.521 10.188 -2.800 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.758 10.298 -2.837 1.00 0.00 H new ATOM 256 N ALA A 24 1.869 9.209 -0.862 1.00 0.00 N ATOM 257 CA ALA A 24 0.697 8.751 -0.128 1.00 0.00 C ATOM 258 C ALA A 24 0.872 7.316 0.355 1.00 0.00 C ATOM 259 O ALA A 24 1.253 6.432 -0.412 1.00 0.00 O ATOM 260 CB ALA A 24 -0.547 8.870 -0.996 1.00 0.00 C ATOM 0 H ALA A 24 1.725 9.302 -1.867 1.00 0.00 H new ATOM 0 HA ALA A 24 0.579 9.387 0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.416 8.525 -0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.691 9.911 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.426 8.259 -1.891 1.00 0.00 H new ATOM 266 N VAL A 25 0.590 7.092 1.635 1.00 0.00 N ATOM 267 CA VAL A 25 0.713 5.766 2.228 1.00 0.00 C ATOM 268 C VAL A 25 -0.610 5.010 2.154 1.00 0.00 C ATOM 269 O VAL A 25 -0.632 3.780 2.111 1.00 0.00 O ATOM 270 CB VAL A 25 1.165 5.849 3.699 1.00 0.00 C ATOM 271 CG1 VAL A 25 0.137 6.597 4.536 1.00 0.00 C ATOM 272 CG2 VAL A 25 1.412 4.456 4.263 1.00 0.00 C ATOM 0 H VAL A 25 0.274 7.814 2.282 1.00 0.00 H new ATOM 0 HA VAL A 25 1.469 5.229 1.655 1.00 0.00 H new ATOM 0 HB VAL A 25 2.103 6.404 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.475 6.644 5.571 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.017 7.608 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.819 6.075 4.490 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.730 4.535 5.302 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.493 3.873 4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.190 3.961 3.682 1.00 0.00 H new ATOM 282 N THR A 26 -1.711 5.754 2.141 1.00 0.00 N ATOM 283 CA THR A 26 -3.037 5.156 2.074 1.00 0.00 C ATOM 284 C THR A 26 -3.901 5.870 1.042 1.00 0.00 C ATOM 285 O THR A 26 -3.878 7.097 0.941 1.00 0.00 O ATOM 286 CB THR A 26 -3.716 5.206 3.446 1.00 0.00 C ATOM 287 OG1 THR A 26 -2.760 5.399 4.473 1.00 0.00 O ATOM 288 CG2 THR A 26 -4.497 3.953 3.774 1.00 0.00 C ATOM 0 H THR A 26 -1.710 6.773 2.176 1.00 0.00 H new ATOM 0 HA THR A 26 -2.923 4.115 1.772 1.00 0.00 H new ATOM 0 HB THR A 26 -4.412 6.044 3.393 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.187 4.607 4.540 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.952 4.055 4.759 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.277 3.805 3.027 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.825 3.095 3.772 1.00 0.00 H new ATOM 296 N CYS A 27 -4.663 5.096 0.280 1.00 0.00 N ATOM 297 CA CYS A 27 -5.537 5.657 -0.743 1.00 0.00 C ATOM 298 C CYS A 27 -6.968 5.169 -0.558 1.00 0.00 C ATOM 299 O CYS A 27 -7.238 3.969 -0.603 1.00 0.00 O ATOM 300 CB CYS A 27 -5.035 5.285 -2.139 1.00 0.00 C ATOM 301 SG CYS A 27 -3.806 6.446 -2.820 1.00 0.00 S ATOM 0 H CYS A 27 -4.694 4.079 0.351 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.524 6.742 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.596 4.288 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.886 5.234 -2.818 1.00 0.00 H new ATOM 306 N THR A 28 -7.882 6.108 -0.355 1.00 0.00 N ATOM 307 CA THR A 28 -9.288 5.778 -0.171 1.00 0.00 C ATOM 308 C THR A 28 -10.044 5.944 -1.481 1.00 0.00 C ATOM 309 O THR A 28 -10.615 7.002 -1.749 1.00 0.00 O ATOM 310 CB THR A 28 -9.905 6.667 0.911 1.00 0.00 C ATOM 311 OG1 THR A 28 -8.911 7.132 1.806 1.00 0.00 O ATOM 312 CG2 THR A 28 -10.966 5.965 1.729 1.00 0.00 C ATOM 0 H THR A 28 -7.674 7.106 -0.314 1.00 0.00 H new ATOM 0 HA THR A 28 -9.363 4.738 0.147 1.00 0.00 H new ATOM 0 HB THR A 28 -10.370 7.493 0.374 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.297 7.729 1.331 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.362 6.651 2.477 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.773 5.638 1.074 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.529 5.099 2.226 1.00 0.00 H new ATOM 320 N ASN A 29 -10.027 4.896 -2.303 1.00 0.00 N ATOM 321 CA ASN A 29 -10.682 4.907 -3.589 1.00 0.00 C ATOM 322 C ASN A 29 -9.806 5.601 -4.616 1.00 0.00 C ATOM 323 O ASN A 29 -8.680 6.004 -4.326 1.00 0.00 O ATOM 324 CB ASN A 29 -12.052 5.590 -3.508 1.00 0.00 C ATOM 325 CG ASN A 29 -13.143 4.779 -4.177 1.00 0.00 C ATOM 326 OD1 ASN A 29 -13.409 4.938 -5.369 1.00 0.00 O ATOM 327 ND2 ASN A 29 -13.782 3.900 -3.413 1.00 0.00 N ATOM 0 H ASN A 29 -9.555 4.018 -2.086 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.840 3.874 -3.898 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.313 5.752 -2.462 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.994 6.572 -3.977 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -14.525 3.325 -3.810 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.530 3.800 -2.430 1.00 0.00 H new ATOM 334 N SER A 30 -10.339 5.721 -5.813 1.00 0.00 N ATOM 335 CA SER A 30 -9.640 6.355 -6.931 1.00 0.00 C ATOM 336 C SER A 30 -8.686 5.376 -7.609 1.00 0.00 C ATOM 337 O SER A 30 -8.759 4.169 -7.386 1.00 0.00 O ATOM 338 CB SER A 30 -8.866 7.590 -6.458 1.00 0.00 C ATOM 339 OG SER A 30 -9.044 8.674 -7.353 1.00 0.00 O ATOM 0 H SER A 30 -11.272 5.383 -6.048 1.00 0.00 H new ATOM 0 HA SER A 30 -10.393 6.665 -7.656 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.204 7.876 -5.462 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.806 7.350 -6.378 1.00 0.00 H new ATOM 0 HG SER A 30 -9.980 8.963 -7.335 1.00 0.00 H new ATOM 345 N GLN A 31 -7.801 5.905 -8.447 1.00 0.00 N ATOM 346 CA GLN A 31 -6.840 5.080 -9.169 1.00 0.00 C ATOM 347 C GLN A 31 -5.455 5.718 -9.143 1.00 0.00 C ATOM 348 O GLN A 31 -5.228 6.691 -8.428 1.00 0.00 O ATOM 349 CB GLN A 31 -7.294 4.871 -10.621 1.00 0.00 C ATOM 350 CG GLN A 31 -8.285 5.915 -11.116 1.00 0.00 C ATOM 351 CD GLN A 31 -9.726 5.490 -10.918 1.00 0.00 C ATOM 352 OE1 GLN A 31 -10.057 4.804 -9.951 1.00 0.00 O ATOM 353 NE2 GLN A 31 -10.593 5.894 -11.840 1.00 0.00 N ATOM 0 H GLN A 31 -7.729 6.903 -8.643 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.787 4.110 -8.674 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.418 4.880 -11.270 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.747 3.884 -10.711 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.111 6.854 -10.590 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.108 6.105 -12.175 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.275 6.462 -12.625 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.577 5.637 -11.762 1.00 0.00 H new ATOM 362 N HIS A 32 -4.533 5.165 -9.927 1.00 0.00 N ATOM 363 CA HIS A 32 -3.171 5.683 -9.997 1.00 0.00 C ATOM 364 C HIS A 32 -2.519 5.727 -8.617 1.00 0.00 C ATOM 365 O HIS A 32 -1.609 6.519 -8.375 1.00 0.00 O ATOM 366 CB HIS A 32 -3.167 7.079 -10.621 1.00 0.00 C ATOM 367 CG HIS A 32 -3.233 7.064 -12.117 1.00 0.00 C ATOM 368 ND1 HIS A 32 -4.299 6.538 -12.818 1.00 0.00 N ATOM 369 CD2 HIS A 32 -2.357 7.511 -13.048 1.00 0.00 C ATOM 370 CE1 HIS A 32 -4.074 6.661 -14.114 1.00 0.00 C ATOM 371 NE2 HIS A 32 -2.905 7.248 -14.281 1.00 0.00 N ATOM 0 H HIS A 32 -4.706 4.356 -10.524 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.590 5.007 -10.624 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.015 7.644 -10.233 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.264 7.605 -10.310 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.406 7.985 -12.857 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.736 6.336 -14.903 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.477 7.471 -15.180 1.00 0.00 H new ATOM 380 N CYS A 33 -2.986 4.868 -7.716 1.00 0.00 N ATOM 381 CA CYS A 33 -2.441 4.807 -6.365 1.00 0.00 C ATOM 382 C CYS A 33 -1.545 3.584 -6.206 1.00 0.00 C ATOM 383 O CYS A 33 -1.560 2.920 -5.170 1.00 0.00 O ATOM 384 CB CYS A 33 -3.573 4.768 -5.337 1.00 0.00 C ATOM 385 SG CYS A 33 -4.163 6.412 -4.817 1.00 0.00 S ATOM 0 H CYS A 33 -3.740 4.205 -7.897 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.842 5.702 -6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.410 4.209 -5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.232 4.221 -4.458 1.00 0.00 H new ATOM 390 N VAL A 34 -0.771 3.291 -7.245 1.00 0.00 N ATOM 391 CA VAL A 34 0.130 2.143 -7.234 1.00 0.00 C ATOM 392 C VAL A 34 1.122 2.218 -6.078 1.00 0.00 C ATOM 393 O VAL A 34 1.657 1.197 -5.645 1.00 0.00 O ATOM 394 CB VAL A 34 0.914 2.032 -8.555 1.00 0.00 C ATOM 395 CG1 VAL A 34 0.030 1.468 -9.655 1.00 0.00 C ATOM 396 CG2 VAL A 34 1.482 3.386 -8.956 1.00 0.00 C ATOM 0 H VAL A 34 -0.749 3.834 -8.108 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.497 1.260 -7.110 1.00 0.00 H new ATOM 0 HB VAL A 34 1.748 1.346 -8.404 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.601 1.397 -10.581 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.320 0.477 -9.368 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.826 2.125 -9.807 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.032 3.287 -9.892 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.667 4.098 -9.088 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.154 3.744 -8.176 1.00 0.00 H new ATOM 406 N LYS A 35 1.373 3.425 -5.584 1.00 0.00 N ATOM 407 CA LYS A 35 2.311 3.613 -4.484 1.00 0.00 C ATOM 408 C LYS A 35 1.576 3.797 -3.159 1.00 0.00 C ATOM 409 O LYS A 35 2.049 4.504 -2.269 1.00 0.00 O ATOM 410 CB LYS A 35 3.211 4.819 -4.754 1.00 0.00 C ATOM 411 CG LYS A 35 4.397 4.916 -3.806 1.00 0.00 C ATOM 412 CD LYS A 35 5.695 4.516 -4.491 1.00 0.00 C ATOM 413 CE LYS A 35 6.847 5.414 -4.069 1.00 0.00 C ATOM 414 NZ LYS A 35 6.914 5.575 -2.590 1.00 0.00 N ATOM 0 H LYS A 35 0.942 4.284 -5.926 1.00 0.00 H new ATOM 0 HA LYS A 35 2.927 2.717 -4.412 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.579 4.766 -5.779 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.618 5.730 -4.675 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.482 5.936 -3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.227 4.273 -2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.932 3.480 -4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.568 4.569 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.786 4.994 -4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.734 6.393 -4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.891 5.792 -2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.288 6.352 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.609 4.693 -2.131 1.00 0.00 H new ATOM 428 N ALA A 36 0.421 3.151 -3.032 1.00 0.00 N ATOM 429 CA ALA A 36 -0.373 3.239 -1.813 1.00 0.00 C ATOM 430 C ALA A 36 -0.321 1.929 -1.034 1.00 0.00 C ATOM 431 O ALA A 36 -0.611 0.865 -1.577 1.00 0.00 O ATOM 432 CB ALA A 36 -1.813 3.600 -2.143 1.00 0.00 C ATOM 0 H ALA A 36 0.015 2.561 -3.758 1.00 0.00 H new ATOM 0 HA ALA A 36 0.051 4.025 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.393 3.662 -1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.839 4.563 -2.653 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.241 2.835 -2.790 1.00 0.00 H new ATOM 438 N ASN A 37 0.054 2.014 0.238 1.00 0.00 N ATOM 439 CA ASN A 37 0.151 0.833 1.091 1.00 0.00 C ATOM 440 C ASN A 37 -1.211 0.168 1.271 1.00 0.00 C ATOM 441 O ASN A 37 -1.314 -1.059 1.292 1.00 0.00 O ATOM 442 CB ASN A 37 0.729 1.212 2.456 1.00 0.00 C ATOM 443 CG ASN A 37 2.027 1.988 2.338 1.00 0.00 C ATOM 444 OD1 ASN A 37 2.140 2.911 1.531 1.00 0.00 O ATOM 445 ND2 ASN A 37 3.014 1.617 3.145 1.00 0.00 N ATOM 0 H ASN A 37 0.296 2.889 0.702 1.00 0.00 H new ATOM 0 HA ASN A 37 0.817 0.121 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.000 1.810 3.003 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.901 0.307 3.039 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.910 2.103 3.111 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.876 0.846 3.799 1.00 0.00 H new ATOM 452 N THR A 38 -2.253 0.981 1.402 1.00 0.00 N ATOM 453 CA THR A 38 -3.605 0.465 1.579 1.00 0.00 C ATOM 454 C THR A 38 -4.575 1.150 0.622 1.00 0.00 C ATOM 455 O THR A 38 -4.534 2.367 0.447 1.00 0.00 O ATOM 456 CB THR A 38 -4.067 0.665 3.024 1.00 0.00 C ATOM 457 OG1 THR A 38 -2.955 0.812 3.890 1.00 0.00 O ATOM 458 CG2 THR A 38 -4.906 -0.481 3.546 1.00 0.00 C ATOM 0 H THR A 38 -2.188 1.999 1.389 1.00 0.00 H new ATOM 0 HA THR A 38 -3.593 -0.602 1.356 1.00 0.00 H new ATOM 0 HB THR A 38 -4.679 1.567 3.010 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.271 0.941 4.809 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.201 -0.277 4.575 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.797 -0.590 2.928 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.325 -1.403 3.511 1.00 0.00 H new ATOM 466 N CYS A 39 -5.446 0.359 0.002 1.00 0.00 N ATOM 467 CA CYS A 39 -6.421 0.894 -0.940 1.00 0.00 C ATOM 468 C CYS A 39 -7.842 0.497 -0.550 1.00 0.00 C ATOM 469 O CYS A 39 -8.068 -0.562 0.033 1.00 0.00 O ATOM 470 CB CYS A 39 -6.118 0.402 -2.356 1.00 0.00 C ATOM 471 SG CYS A 39 -4.400 0.682 -2.893 1.00 0.00 S ATOM 0 H CYS A 39 -5.496 -0.651 0.135 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.348 1.981 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.335 -0.665 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.791 0.901 -3.054 1.00 0.00 H new ATOM 476 N THR A 40 -8.795 1.359 -0.888 1.00 0.00 N ATOM 477 CA THR A 40 -10.202 1.113 -0.591 1.00 0.00 C ATOM 478 C THR A 40 -11.070 1.578 -1.755 1.00 0.00 C ATOM 479 O THR A 40 -11.414 2.756 -1.853 1.00 0.00 O ATOM 480 CB THR A 40 -10.611 1.838 0.693 1.00 0.00 C ATOM 481 OG1 THR A 40 -9.711 1.539 1.745 1.00 0.00 O ATOM 482 CG2 THR A 40 -12.004 1.480 1.165 1.00 0.00 C ATOM 0 H THR A 40 -8.617 2.240 -1.371 1.00 0.00 H new ATOM 0 HA THR A 40 -10.346 0.042 -0.446 1.00 0.00 H new ATOM 0 HB THR A 40 -10.591 2.899 0.445 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.988 2.013 2.557 1.00 0.00 H new ATOM 0 HG21 THR A 40 -12.231 2.029 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.728 1.744 0.394 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.058 0.409 1.362 1.00 0.00 H new ATOM 490 N GLY A 41 -11.403 0.652 -2.647 1.00 0.00 N ATOM 491 CA GLY A 41 -12.205 0.996 -3.803 1.00 0.00 C ATOM 492 C GLY A 41 -11.377 1.664 -4.869 1.00 0.00 C ATOM 493 O GLY A 41 -11.763 2.702 -5.409 1.00 0.00 O ATOM 0 H GLY A 41 -11.132 -0.330 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.665 0.095 -4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.015 1.659 -3.501 1.00 0.00 H new ATOM 497 N SER A 42 -10.237 1.069 -5.181 1.00 0.00 N ATOM 498 CA SER A 42 -9.356 1.612 -6.187 1.00 0.00 C ATOM 499 C SER A 42 -8.931 0.488 -7.105 1.00 0.00 C ATOM 500 O SER A 42 -9.589 -0.542 -7.142 1.00 0.00 O ATOM 501 CB SER A 42 -8.133 2.262 -5.534 1.00 0.00 C ATOM 502 OG SER A 42 -8.520 3.203 -4.548 1.00 0.00 O ATOM 0 H SER A 42 -9.905 0.208 -4.747 1.00 0.00 H new ATOM 0 HA SER A 42 -9.875 2.381 -6.759 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.507 1.493 -5.081 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.530 2.756 -6.296 1.00 0.00 H new ATOM 0 HG SER A 42 -7.721 3.603 -4.146 1.00 0.00 H new ATOM 508 N THR A 43 -7.844 0.672 -7.837 1.00 0.00 N ATOM 509 CA THR A 43 -7.370 -0.373 -8.729 1.00 0.00 C ATOM 510 C THR A 43 -5.843 -0.441 -8.746 1.00 0.00 C ATOM 511 O THR A 43 -5.244 -1.313 -8.117 1.00 0.00 O ATOM 512 CB THR A 43 -7.959 -0.180 -10.125 1.00 0.00 C ATOM 513 OG1 THR A 43 -7.143 0.656 -10.926 1.00 0.00 O ATOM 514 CG2 THR A 43 -9.350 0.421 -10.097 1.00 0.00 C ATOM 0 H THR A 43 -7.281 1.522 -7.832 1.00 0.00 H new ATOM 0 HA THR A 43 -7.716 -1.337 -8.354 1.00 0.00 H new ATOM 0 HB THR A 43 -8.010 -1.182 -10.552 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.356 1.595 -10.742 1.00 0.00 H new ATOM 0 HG21 THR A 43 -9.718 0.535 -11.117 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.019 -0.236 -9.541 1.00 0.00 H new ATOM 0 HG23 THR A 43 -9.315 1.397 -9.613 1.00 0.00 H new ATOM 522 N ASP A 44 -5.229 0.488 -9.472 1.00 0.00 N ATOM 523 CA ASP A 44 -3.777 0.571 -9.594 1.00 0.00 C ATOM 524 C ASP A 44 -3.111 0.617 -8.225 1.00 0.00 C ATOM 525 O ASP A 44 -2.745 1.681 -7.726 1.00 0.00 O ATOM 526 CB ASP A 44 -3.385 1.808 -10.404 1.00 0.00 C ATOM 527 CG ASP A 44 -3.674 1.642 -11.884 1.00 0.00 C ATOM 528 OD1 ASP A 44 -4.740 1.085 -12.222 1.00 0.00 O ATOM 529 OD2 ASP A 44 -2.837 2.071 -12.704 1.00 0.00 O ATOM 0 H ASP A 44 -5.727 1.208 -9.995 1.00 0.00 H new ATOM 0 HA ASP A 44 -3.432 -0.324 -10.112 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.927 2.674 -10.025 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.323 2.010 -10.264 1.00 0.00 H new ATOM 534 N CYS A 45 -2.972 -0.553 -7.633 1.00 0.00 N ATOM 535 CA CYS A 45 -2.362 -0.696 -6.314 1.00 0.00 C ATOM 536 C CYS A 45 -1.371 -1.859 -6.298 1.00 0.00 C ATOM 537 O CYS A 45 -1.705 -2.959 -5.863 1.00 0.00 O ATOM 538 CB CYS A 45 -3.449 -0.948 -5.271 1.00 0.00 C ATOM 539 SG CYS A 45 -4.492 0.504 -4.914 1.00 0.00 S ATOM 0 H CYS A 45 -3.277 -1.434 -8.047 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.827 0.225 -6.081 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.086 -1.763 -5.616 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.979 -1.280 -4.345 1.00 0.00 H new ATOM 544 N ASN A 46 -0.155 -1.613 -6.782 1.00 0.00 N ATOM 545 CA ASN A 46 0.870 -2.654 -6.829 1.00 0.00 C ATOM 546 C ASN A 46 1.691 -2.713 -5.539 1.00 0.00 C ATOM 547 O ASN A 46 2.209 -3.770 -5.179 1.00 0.00 O ATOM 548 CB ASN A 46 1.795 -2.442 -8.032 1.00 0.00 C ATOM 549 CG ASN A 46 2.511 -1.105 -7.998 1.00 0.00 C ATOM 550 OD1 ASN A 46 2.803 -0.568 -6.932 1.00 0.00 O ATOM 551 ND2 ASN A 46 2.803 -0.562 -9.175 1.00 0.00 N ATOM 0 H ASN A 46 0.144 -0.708 -7.145 1.00 0.00 H new ATOM 0 HA ASN A 46 0.354 -3.608 -6.935 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.533 -3.243 -8.062 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.211 -2.512 -8.950 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.288 0.334 -9.217 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.542 -1.042 -10.037 1.00 0.00 H new ATOM 558 N THR A 47 1.813 -1.584 -4.846 1.00 0.00 N ATOM 559 CA THR A 47 2.581 -1.539 -3.604 1.00 0.00 C ATOM 560 C THR A 47 1.694 -1.814 -2.390 1.00 0.00 C ATOM 561 O THR A 47 2.182 -2.199 -1.328 1.00 0.00 O ATOM 562 CB THR A 47 3.282 -0.180 -3.457 1.00 0.00 C ATOM 563 OG1 THR A 47 4.462 -0.308 -2.684 1.00 0.00 O ATOM 564 CG2 THR A 47 2.423 0.889 -2.808 1.00 0.00 C ATOM 0 H THR A 47 1.394 -0.695 -5.120 1.00 0.00 H new ATOM 0 HA THR A 47 3.337 -2.323 -3.650 1.00 0.00 H new ATOM 0 HB THR A 47 3.502 0.134 -4.477 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.896 0.567 -2.602 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.988 1.818 -2.740 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.528 1.052 -3.409 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.134 0.566 -1.808 1.00 0.00 H new ATOM 572 N ALA A 48 0.392 -1.603 -2.550 1.00 0.00 N ATOM 573 CA ALA A 48 -0.560 -1.817 -1.466 1.00 0.00 C ATOM 574 C ALA A 48 -0.490 -3.240 -0.927 1.00 0.00 C ATOM 575 O ALA A 48 -0.451 -4.206 -1.690 1.00 0.00 O ATOM 576 CB ALA A 48 -1.970 -1.499 -1.938 1.00 0.00 C ATOM 0 H ALA A 48 -0.029 -1.283 -3.422 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.294 -1.144 -0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.673 -1.662 -1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.021 -0.458 -2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.229 -2.148 -2.774 1.00 0.00 H new ATOM 582 N GLN A 49 -0.492 -3.361 0.398 1.00 0.00 N ATOM 583 CA GLN A 49 -0.446 -4.665 1.049 1.00 0.00 C ATOM 584 C GLN A 49 -1.847 -5.267 1.157 1.00 0.00 C ATOM 585 O GLN A 49 -2.021 -6.365 1.685 1.00 0.00 O ATOM 586 CB GLN A 49 0.180 -4.542 2.440 1.00 0.00 C ATOM 587 CG GLN A 49 -0.600 -3.636 3.379 1.00 0.00 C ATOM 588 CD GLN A 49 -0.383 -3.984 4.839 1.00 0.00 C ATOM 589 OE1 GLN A 49 0.570 -4.679 5.189 1.00 0.00 O ATOM 590 NE2 GLN A 49 -1.270 -3.497 5.700 1.00 0.00 N ATOM 0 H GLN A 49 -0.525 -2.570 1.041 1.00 0.00 H new ATOM 0 HA GLN A 49 0.169 -5.328 0.440 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.255 -5.534 2.885 1.00 0.00 H new ATOM 0 HB3 GLN A 49 1.196 -4.160 2.340 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.304 -2.601 3.208 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.663 -3.706 3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.045 -2.925 5.365 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.176 -3.695 6.696 1.00 0.00 H new ATOM 599 N THR A 50 -2.840 -4.538 0.655 1.00 0.00 N ATOM 600 CA THR A 50 -4.223 -4.990 0.689 1.00 0.00 C ATOM 601 C THR A 50 -5.127 -3.984 -0.020 1.00 0.00 C ATOM 602 O THR A 50 -4.730 -2.843 -0.258 1.00 0.00 O ATOM 603 CB THR A 50 -4.677 -5.189 2.136 1.00 0.00 C ATOM 604 OG1 THR A 50 -5.798 -6.050 2.200 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.052 -3.903 2.836 1.00 0.00 C ATOM 0 H THR A 50 -2.708 -3.626 0.218 1.00 0.00 H new ATOM 0 HA THR A 50 -4.293 -5.945 0.168 1.00 0.00 H new ATOM 0 HB THR A 50 -3.815 -5.621 2.644 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.030 -6.352 1.297 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.364 -4.122 3.857 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.191 -3.235 2.855 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.872 -3.424 2.301 1.00 0.00 H new ATOM 613 N CYS A 51 -6.339 -4.409 -0.358 1.00 0.00 N ATOM 614 CA CYS A 51 -7.285 -3.532 -1.040 1.00 0.00 C ATOM 615 C CYS A 51 -8.633 -4.212 -1.251 1.00 0.00 C ATOM 616 O CYS A 51 -8.868 -5.321 -0.773 1.00 0.00 O ATOM 617 CB CYS A 51 -6.718 -3.095 -2.394 1.00 0.00 C ATOM 618 SG CYS A 51 -6.544 -4.456 -3.595 1.00 0.00 S ATOM 0 H CYS A 51 -6.689 -5.349 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.439 -2.660 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.367 -2.329 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.742 -2.635 -2.237 1.00 0.00 H new ATOM 623 N THR A 52 -9.508 -3.531 -1.984 1.00 0.00 N ATOM 624 CA THR A 52 -10.835 -4.047 -2.286 1.00 0.00 C ATOM 625 C THR A 52 -11.361 -3.421 -3.575 1.00 0.00 C ATOM 626 O THR A 52 -11.264 -2.210 -3.771 1.00 0.00 O ATOM 627 CB THR A 52 -11.797 -3.767 -1.128 1.00 0.00 C ATOM 628 OG1 THR A 52 -12.966 -4.559 -1.244 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.232 -2.320 -1.040 1.00 0.00 C ATOM 0 H THR A 52 -9.317 -2.612 -2.382 1.00 0.00 H new ATOM 0 HA THR A 52 -10.765 -5.126 -2.422 1.00 0.00 H new ATOM 0 HB THR A 52 -11.237 -4.015 -0.226 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.766 -5.479 -0.972 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.912 -2.195 -0.197 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.357 -1.685 -0.898 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.740 -2.036 -1.962 1.00 0.00 H new ATOM 637 N ASN A 53 -11.911 -4.251 -4.450 1.00 0.00 N ATOM 638 CA ASN A 53 -12.443 -3.772 -5.721 1.00 0.00 C ATOM 639 C ASN A 53 -11.342 -3.137 -6.567 1.00 0.00 C ATOM 640 O ASN A 53 -11.608 -2.257 -7.387 1.00 0.00 O ATOM 641 CB ASN A 53 -13.565 -2.761 -5.481 1.00 0.00 C ATOM 642 CG ASN A 53 -14.722 -3.356 -4.705 1.00 0.00 C ATOM 643 OD1 ASN A 53 -15.098 -4.509 -4.914 1.00 0.00 O ATOM 644 ND2 ASN A 53 -15.295 -2.569 -3.802 1.00 0.00 N ATOM 0 H ASN A 53 -12.001 -5.257 -4.305 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.846 -4.628 -6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.168 -1.904 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.927 -2.389 -6.440 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -16.079 -2.914 -3.249 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.951 -1.619 -3.661 1.00 0.00 H new ATOM 651 N SER A 54 -10.105 -3.584 -6.363 1.00 0.00 N ATOM 652 CA SER A 54 -8.969 -3.056 -7.110 1.00 0.00 C ATOM 653 C SER A 54 -8.668 -3.927 -8.325 1.00 0.00 C ATOM 654 O SER A 54 -9.422 -4.848 -8.638 1.00 0.00 O ATOM 655 CB SER A 54 -7.736 -2.964 -6.213 1.00 0.00 C ATOM 656 OG SER A 54 -8.070 -2.415 -4.949 1.00 0.00 O ATOM 0 H SER A 54 -9.865 -4.310 -5.687 1.00 0.00 H new ATOM 0 HA SER A 54 -9.228 -2.056 -7.457 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.303 -3.955 -6.080 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.977 -2.346 -6.693 1.00 0.00 H new ATOM 0 HG SER A 54 -8.144 -3.135 -4.289 1.00 0.00 H new ATOM 662 N LYS A 55 -7.564 -3.635 -9.011 1.00 0.00 N ATOM 663 CA LYS A 55 -7.184 -4.402 -10.191 1.00 0.00 C ATOM 664 C LYS A 55 -5.668 -4.478 -10.349 1.00 0.00 C ATOM 665 O LYS A 55 -5.170 -4.786 -11.433 1.00 0.00 O ATOM 666 CB LYS A 55 -7.787 -3.757 -11.440 1.00 0.00 C ATOM 667 CG LYS A 55 -9.303 -3.857 -11.507 1.00 0.00 C ATOM 668 CD LYS A 55 -9.886 -2.835 -12.469 1.00 0.00 C ATOM 669 CE LYS A 55 -10.131 -3.439 -13.841 1.00 0.00 C ATOM 670 NZ LYS A 55 -11.535 -3.909 -13.999 1.00 0.00 N ATOM 0 H LYS A 55 -6.923 -2.879 -8.771 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.566 -5.415 -10.066 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.499 -2.706 -11.471 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.361 -4.230 -12.325 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.589 -4.860 -11.823 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.723 -3.704 -10.513 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.823 -2.449 -12.068 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -9.205 -1.989 -12.559 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -9.908 -2.698 -14.609 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.449 -4.275 -13.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.661 -4.314 -14.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.741 -4.635 -13.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.186 -3.107 -13.876 1.00 0.00 H new ATOM 684 N ASP A 56 -4.934 -4.211 -9.275 1.00 0.00 N ATOM 685 CA ASP A 56 -3.477 -4.271 -9.332 1.00 0.00 C ATOM 686 C ASP A 56 -2.864 -4.664 -7.992 1.00 0.00 C ATOM 687 O ASP A 56 -1.678 -4.429 -7.760 1.00 0.00 O ATOM 688 CB ASP A 56 -2.905 -2.934 -9.805 1.00 0.00 C ATOM 689 CG ASP A 56 -2.358 -3.005 -11.218 1.00 0.00 C ATOM 690 OD1 ASP A 56 -1.210 -3.465 -11.388 1.00 0.00 O ATOM 691 OD2 ASP A 56 -3.078 -2.600 -12.155 1.00 0.00 O ATOM 0 H ASP A 56 -5.317 -3.954 -8.365 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.214 -5.048 -10.050 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.683 -2.172 -9.758 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.111 -2.621 -9.127 1.00 0.00 H new ATOM 696 N CYS A 57 -3.660 -5.268 -7.116 1.00 0.00 N ATOM 697 CA CYS A 57 -3.162 -5.689 -5.812 1.00 0.00 C ATOM 698 C CYS A 57 -2.184 -6.848 -5.972 1.00 0.00 C ATOM 699 O CYS A 57 -2.512 -8.001 -5.697 1.00 0.00 O ATOM 700 CB CYS A 57 -4.322 -6.077 -4.894 1.00 0.00 C ATOM 701 SG CYS A 57 -4.573 -4.919 -3.509 1.00 0.00 S ATOM 0 H CYS A 57 -4.645 -5.476 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.634 -4.854 -5.352 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.238 -6.131 -5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.140 -7.075 -4.494 1.00 0.00 H new ATOM 706 N PHE A 58 -0.984 -6.521 -6.442 1.00 0.00 N ATOM 707 CA PHE A 58 0.058 -7.515 -6.675 1.00 0.00 C ATOM 708 C PHE A 58 0.570 -8.122 -5.371 1.00 0.00 C ATOM 709 O PHE A 58 0.439 -9.324 -5.142 1.00 0.00 O ATOM 710 CB PHE A 58 1.228 -6.877 -7.432 1.00 0.00 C ATOM 711 CG PHE A 58 0.948 -6.532 -8.848 1.00 0.00 C ATOM 712 CD1 PHE A 58 -0.342 -6.342 -9.305 1.00 0.00 C ATOM 713 CD2 PHE A 58 2.005 -6.382 -9.723 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.569 -6.011 -10.617 1.00 0.00 C ATOM 715 CE2 PHE A 58 1.784 -6.050 -11.030 1.00 0.00 C ATOM 716 CZ PHE A 58 0.498 -5.866 -11.475 1.00 0.00 C ATOM 0 H PHE A 58 -0.708 -5.566 -6.671 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.382 -8.316 -7.270 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.530 -5.971 -6.906 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.076 -7.561 -7.402 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.175 -6.454 -8.627 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.016 -6.528 -9.372 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.578 -5.865 -10.974 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.616 -5.933 -11.709 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.322 -5.605 -12.508 1.00 0.00 H new ATOM 726 N GLU A 59 1.172 -7.288 -4.529 1.00 0.00 N ATOM 727 CA GLU A 59 1.725 -7.749 -3.259 1.00 0.00 C ATOM 728 C GLU A 59 0.765 -7.495 -2.102 1.00 0.00 C ATOM 729 O GLU A 59 1.185 -7.116 -1.008 1.00 0.00 O ATOM 730 CB GLU A 59 3.061 -7.057 -2.985 1.00 0.00 C ATOM 731 CG GLU A 59 4.013 -7.087 -4.170 1.00 0.00 C ATOM 732 CD GLU A 59 5.096 -6.031 -4.074 1.00 0.00 C ATOM 733 OE1 GLU A 59 5.330 -5.518 -2.960 1.00 0.00 O ATOM 734 OE2 GLU A 59 5.712 -5.717 -5.115 1.00 0.00 O ATOM 0 H GLU A 59 1.290 -6.290 -4.702 1.00 0.00 H new ATOM 0 HA GLU A 59 1.880 -8.825 -3.337 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.874 -6.020 -2.706 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.541 -7.536 -2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.476 -8.072 -4.235 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.447 -6.939 -5.090 1.00 0.00 H new ATOM 741 N ALA A 60 -0.520 -7.712 -2.343 1.00 0.00 N ATOM 742 CA ALA A 60 -1.527 -7.511 -1.309 1.00 0.00 C ATOM 743 C ALA A 60 -1.864 -8.821 -0.610 1.00 0.00 C ATOM 744 O ALA A 60 -1.791 -9.893 -1.211 1.00 0.00 O ATOM 745 CB ALA A 60 -2.780 -6.886 -1.896 1.00 0.00 C ATOM 0 H ALA A 60 -0.889 -8.026 -3.240 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.113 -6.828 -0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.519 -6.744 -1.108 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.532 -5.921 -2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.189 -7.543 -2.663 1.00 0.00 H new ATOM 751 N ASN A 61 -2.228 -8.728 0.663 1.00 0.00 N ATOM 752 CA ASN A 61 -2.572 -9.906 1.446 1.00 0.00 C ATOM 753 C ASN A 61 -4.071 -10.177 1.402 1.00 0.00 C ATOM 754 O ASN A 61 -4.502 -11.330 1.409 1.00 0.00 O ATOM 755 CB ASN A 61 -2.115 -9.731 2.895 1.00 0.00 C ATOM 756 CG ASN A 61 -0.685 -9.238 2.995 1.00 0.00 C ATOM 757 OD1 ASN A 61 -0.366 -8.390 3.829 1.00 0.00 O ATOM 758 ND2 ASN A 61 0.186 -9.768 2.144 1.00 0.00 N ATOM 0 H ASN A 61 -2.292 -7.848 1.175 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.057 -10.762 1.009 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.776 -9.025 3.399 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.206 -10.682 3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 61 1.163 -9.475 2.165 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -0.122 -10.468 1.469 1.00 0.00 H new ATOM 765 N THR A 62 -4.866 -9.113 1.360 1.00 0.00 N ATOM 766 CA THR A 62 -6.318 -9.251 1.318 1.00 0.00 C ATOM 767 C THR A 62 -6.923 -8.384 0.217 1.00 0.00 C ATOM 768 O THR A 62 -7.020 -7.165 0.356 1.00 0.00 O ATOM 769 CB THR A 62 -6.926 -8.879 2.673 1.00 0.00 C ATOM 770 OG1 THR A 62 -5.994 -8.166 3.466 1.00 0.00 O ATOM 771 CG2 THR A 62 -7.383 -10.080 3.473 1.00 0.00 C ATOM 0 H THR A 62 -4.532 -8.149 1.354 1.00 0.00 H new ATOM 0 HA THR A 62 -6.550 -10.293 1.097 1.00 0.00 H new ATOM 0 HB THR A 62 -7.795 -8.264 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.979 -7.226 3.188 1.00 0.00 H new ATOM 0 HG21 THR A 62 -7.804 -9.747 4.422 1.00 0.00 H new ATOM 0 HG22 THR A 62 -8.142 -10.624 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 62 -6.533 -10.735 3.663 1.00 0.00 H new ATOM 779 N CYS A 63 -7.334 -9.023 -0.874 1.00 0.00 N ATOM 780 CA CYS A 63 -7.933 -8.309 -1.995 1.00 0.00 C ATOM 781 C CYS A 63 -9.266 -8.939 -2.387 1.00 0.00 C ATOM 782 O CYS A 63 -9.304 -9.994 -3.021 1.00 0.00 O ATOM 783 CB CYS A 63 -6.980 -8.297 -3.192 1.00 0.00 C ATOM 784 SG CYS A 63 -6.513 -9.951 -3.797 1.00 0.00 S ATOM 0 H CYS A 63 -7.263 -10.032 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.117 -7.281 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.446 -7.743 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -6.075 -7.756 -2.916 1.00 0.00 H new ATOM 789 N THR A 64 -10.357 -8.286 -2.004 1.00 0.00 N ATOM 790 CA THR A 64 -11.693 -8.782 -2.312 1.00 0.00 C ATOM 791 C THR A 64 -12.231 -8.138 -3.586 1.00 0.00 C ATOM 792 O THR A 64 -12.153 -6.922 -3.759 1.00 0.00 O ATOM 793 CB THR A 64 -12.643 -8.505 -1.144 1.00 0.00 C ATOM 794 OG1 THR A 64 -12.245 -7.343 -0.437 1.00 0.00 O ATOM 795 CG2 THR A 64 -12.717 -9.646 -0.152 1.00 0.00 C ATOM 0 H THR A 64 -10.343 -7.411 -1.479 1.00 0.00 H new ATOM 0 HA THR A 64 -11.628 -9.858 -2.471 1.00 0.00 H new ATOM 0 HB THR A 64 -13.626 -8.373 -1.595 1.00 0.00 H new ATOM 0 HG1 THR A 64 -12.866 -7.182 0.304 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.407 -9.386 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.070 -10.545 -0.657 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.727 -9.830 0.266 1.00 0.00 H new ATOM 803 N ASP A 65 -12.774 -8.963 -4.476 1.00 0.00 N ATOM 804 CA ASP A 65 -13.324 -8.472 -5.736 1.00 0.00 C ATOM 805 C ASP A 65 -12.272 -7.693 -6.523 1.00 0.00 C ATOM 806 O ASP A 65 -12.568 -6.661 -7.122 1.00 0.00 O ATOM 807 CB ASP A 65 -14.545 -7.588 -5.474 1.00 0.00 C ATOM 808 CG ASP A 65 -15.737 -8.382 -4.977 1.00 0.00 C ATOM 809 OD1 ASP A 65 -16.293 -9.174 -5.766 1.00 0.00 O ATOM 810 OD2 ASP A 65 -16.115 -8.212 -3.798 1.00 0.00 O ATOM 0 H ASP A 65 -12.845 -9.973 -4.349 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.630 -9.333 -6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.287 -6.826 -4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.816 -7.066 -6.392 1.00 0.00 H new ATOM 815 N SER A 66 -11.042 -8.198 -6.513 1.00 0.00 N ATOM 816 CA SER A 66 -9.940 -7.555 -7.223 1.00 0.00 C ATOM 817 C SER A 66 -9.253 -8.544 -8.158 1.00 0.00 C ATOM 818 O SER A 66 -9.045 -9.702 -7.803 1.00 0.00 O ATOM 819 CB SER A 66 -8.927 -6.989 -6.228 1.00 0.00 C ATOM 820 OG SER A 66 -7.886 -6.297 -6.896 1.00 0.00 O ATOM 0 H SER A 66 -10.783 -9.052 -6.020 1.00 0.00 H new ATOM 0 HA SER A 66 -10.348 -6.738 -7.818 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.431 -6.314 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.506 -7.799 -5.633 1.00 0.00 H new ATOM 0 HG SER A 66 -7.026 -6.718 -6.686 1.00 0.00 H new ATOM 826 N THR A 67 -8.899 -8.086 -9.353 1.00 0.00 N ATOM 827 CA THR A 67 -8.240 -8.948 -10.327 1.00 0.00 C ATOM 828 C THR A 67 -6.736 -8.706 -10.347 1.00 0.00 C ATOM 829 O THR A 67 -6.261 -7.652 -9.926 1.00 0.00 O ATOM 830 CB THR A 67 -8.825 -8.719 -11.721 1.00 0.00 C ATOM 831 OG1 THR A 67 -8.013 -9.327 -12.711 1.00 0.00 O ATOM 832 CG2 THR A 67 -8.967 -7.258 -12.080 1.00 0.00 C ATOM 0 H THR A 67 -9.056 -7.129 -9.670 1.00 0.00 H new ATOM 0 HA THR A 67 -8.415 -9.982 -10.032 1.00 0.00 H new ATOM 0 HB THR A 67 -9.818 -9.167 -11.693 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.404 -9.171 -13.596 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.388 -7.169 -13.082 1.00 0.00 H new ATOM 0 HG22 THR A 67 -9.628 -6.770 -11.364 1.00 0.00 H new ATOM 0 HG23 THR A 67 -7.988 -6.780 -12.054 1.00 0.00 H new ATOM 840 N ASN A 68 -5.995 -9.693 -10.841 1.00 0.00 N ATOM 841 CA ASN A 68 -4.540 -9.595 -10.924 1.00 0.00 C ATOM 842 C ASN A 68 -3.905 -9.523 -9.535 1.00 0.00 C ATOM 843 O ASN A 68 -3.045 -8.680 -9.280 1.00 0.00 O ATOM 844 CB ASN A 68 -4.135 -8.371 -11.749 1.00 0.00 C ATOM 845 CG ASN A 68 -4.459 -8.535 -13.222 1.00 0.00 C ATOM 846 OD1 ASN A 68 -3.572 -8.760 -14.044 1.00 0.00 O ATOM 847 ND2 ASN A 68 -5.738 -8.421 -13.562 1.00 0.00 N ATOM 0 H ASN A 68 -6.378 -10.571 -11.191 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.175 -10.496 -11.417 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.647 -7.490 -11.363 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.066 -8.195 -11.632 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -6.017 -8.521 -14.538 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -6.441 -8.234 -12.847 1.00 0.00 H new ATOM 854 N CYS A 69 -4.324 -10.418 -8.644 1.00 0.00 N ATOM 855 CA CYS A 69 -3.781 -10.455 -7.289 1.00 0.00 C ATOM 856 C CYS A 69 -2.721 -11.545 -7.168 1.00 0.00 C ATOM 857 O CYS A 69 -3.011 -12.669 -6.756 1.00 0.00 O ATOM 858 CB CYS A 69 -4.895 -10.686 -6.265 1.00 0.00 C ATOM 859 SG CYS A 69 -4.768 -9.629 -4.785 1.00 0.00 S ATOM 0 H CYS A 69 -5.035 -11.124 -8.835 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.317 -9.491 -7.083 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.858 -10.509 -6.744 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.880 -11.731 -5.956 1.00 0.00 H new ATOM 864 N TYR A 70 -1.493 -11.202 -7.538 1.00 0.00 N ATOM 865 CA TYR A 70 -0.380 -12.139 -7.487 1.00 0.00 C ATOM 866 C TYR A 70 -0.088 -12.574 -6.058 1.00 0.00 C ATOM 867 O TYR A 70 0.699 -11.941 -5.352 1.00 0.00 O ATOM 868 CB TYR A 70 0.869 -11.512 -8.106 1.00 0.00 C ATOM 869 CG TYR A 70 0.674 -11.067 -9.539 1.00 0.00 C ATOM 870 CD1 TYR A 70 0.230 -11.958 -10.508 1.00 0.00 C ATOM 871 CD2 TYR A 70 0.933 -9.756 -9.920 1.00 0.00 C ATOM 872 CE1 TYR A 70 0.050 -11.554 -11.817 1.00 0.00 C ATOM 873 CE2 TYR A 70 0.755 -9.346 -11.227 1.00 0.00 C ATOM 874 CZ TYR A 70 0.314 -10.248 -12.172 1.00 0.00 C ATOM 875 OH TYR A 70 0.136 -9.843 -13.475 1.00 0.00 O ATOM 0 H TYR A 70 -1.243 -10.274 -7.879 1.00 0.00 H new ATOM 0 HA TYR A 70 -0.661 -13.022 -8.061 1.00 0.00 H new ATOM 0 HB2 TYR A 70 1.171 -10.654 -7.505 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.686 -12.233 -8.066 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.022 -12.982 -10.234 1.00 0.00 H new ATOM 0 HD2 TYR A 70 1.279 -9.047 -9.183 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -0.296 -12.258 -12.559 1.00 0.00 H new ATOM 0 HE2 TYR A 70 0.960 -8.323 -11.507 1.00 0.00 H new ATOM 0 HH TYR A 70 0.365 -8.894 -13.557 1.00 0.00 H new ATOM 885 N LYS A 71 -0.724 -13.664 -5.645 1.00 0.00 N ATOM 886 CA LYS A 71 -0.541 -14.218 -4.302 1.00 0.00 C ATOM 887 C LYS A 71 -1.404 -13.490 -3.274 1.00 0.00 C ATOM 888 O LYS A 71 -0.921 -12.625 -2.543 1.00 0.00 O ATOM 889 CB LYS A 71 0.933 -14.160 -3.885 1.00 0.00 C ATOM 890 CG LYS A 71 1.423 -15.429 -3.208 1.00 0.00 C ATOM 891 CD LYS A 71 0.588 -15.764 -1.983 1.00 0.00 C ATOM 892 CE LYS A 71 1.021 -14.949 -0.775 1.00 0.00 C ATOM 893 NZ LYS A 71 0.743 -15.661 0.502 1.00 0.00 N ATOM 0 H LYS A 71 -1.378 -14.189 -6.225 1.00 0.00 H new ATOM 0 HA LYS A 71 -0.858 -15.260 -4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 71 1.544 -13.969 -4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.078 -13.318 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.384 -16.258 -3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.466 -15.308 -2.917 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.464 -15.572 -2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.679 -16.827 -1.758 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.087 -14.733 -0.846 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.501 -13.991 -0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.052 -15.073 1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -0.277 -15.845 0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 1.260 -16.564 0.516 1.00 0.00 H new ATOM 907 N ALA A 72 -2.681 -13.855 -3.218 1.00 0.00 N ATOM 908 CA ALA A 72 -3.610 -13.245 -2.274 1.00 0.00 C ATOM 909 C ALA A 72 -4.146 -14.282 -1.293 1.00 0.00 C ATOM 910 O ALA A 72 -4.510 -15.391 -1.684 1.00 0.00 O ATOM 911 CB ALA A 72 -4.757 -12.577 -3.016 1.00 0.00 C ATOM 0 H ALA A 72 -3.096 -14.570 -3.815 1.00 0.00 H new ATOM 0 HA ALA A 72 -3.070 -12.486 -1.708 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -5.442 -12.126 -2.298 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -4.363 -11.804 -3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -5.290 -13.321 -3.608 1.00 0.00 H new ATOM 917 N THR A 73 -4.192 -13.917 -0.015 1.00 0.00 N ATOM 918 CA THR A 73 -4.683 -14.820 1.020 1.00 0.00 C ATOM 919 C THR A 73 -6.208 -14.845 1.040 1.00 0.00 C ATOM 920 O THR A 73 -6.823 -15.908 0.945 1.00 0.00 O ATOM 921 CB THR A 73 -4.150 -14.402 2.392 1.00 0.00 C ATOM 922 OG1 THR A 73 -4.857 -13.277 2.884 1.00 0.00 O ATOM 923 CG2 THR A 73 -2.678 -14.051 2.382 1.00 0.00 C ATOM 0 H THR A 73 -3.896 -13.003 0.328 1.00 0.00 H new ATOM 0 HA THR A 73 -4.323 -15.823 0.791 1.00 0.00 H new ATOM 0 HB THR A 73 -4.295 -15.271 3.034 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.389 -12.457 2.622 1.00 0.00 H new ATOM 0 HG21 THR A 73 -2.366 -13.764 3.386 1.00 0.00 H new ATOM 0 HG22 THR A 73 -2.100 -14.916 2.056 1.00 0.00 H new ATOM 0 HG23 THR A 73 -2.507 -13.220 1.697 1.00 0.00 H new ATOM 931 N ALA A 74 -6.812 -13.667 1.161 1.00 0.00 N ATOM 932 CA ALA A 74 -8.264 -13.553 1.188 1.00 0.00 C ATOM 933 C ALA A 74 -8.797 -13.111 -0.169 1.00 0.00 C ATOM 934 O ALA A 74 -8.904 -11.917 -0.445 1.00 0.00 O ATOM 935 CB ALA A 74 -8.698 -12.578 2.272 1.00 0.00 C ATOM 0 H ALA A 74 -6.317 -12.779 1.242 1.00 0.00 H new ATOM 0 HA ALA A 74 -8.680 -14.535 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.785 -12.503 2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -8.352 -12.935 3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -8.268 -11.596 2.072 1.00 0.00 H new ATOM 941 N CYS A 75 -9.120 -14.081 -1.017 1.00 0.00 N ATOM 942 CA CYS A 75 -9.631 -13.789 -2.350 1.00 0.00 C ATOM 943 C CYS A 75 -11.016 -14.399 -2.557 1.00 0.00 C ATOM 944 O CYS A 75 -11.249 -15.564 -2.233 1.00 0.00 O ATOM 945 CB CYS A 75 -8.658 -14.310 -3.410 1.00 0.00 C ATOM 946 SG CYS A 75 -7.901 -12.998 -4.421 1.00 0.00 S ATOM 0 H CYS A 75 -9.037 -15.075 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.723 -12.707 -2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -7.868 -14.877 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -9.186 -15.002 -4.066 1.00 0.00 H new ATOM 951 N THR A 76 -11.927 -13.600 -3.102 1.00 0.00 N ATOM 952 CA THR A 76 -13.290 -14.051 -3.359 1.00 0.00 C ATOM 953 C THR A 76 -13.764 -13.577 -4.729 1.00 0.00 C ATOM 954 O THR A 76 -13.970 -12.382 -4.946 1.00 0.00 O ATOM 955 CB THR A 76 -14.233 -13.533 -2.270 1.00 0.00 C ATOM 956 OG1 THR A 76 -15.522 -14.102 -2.411 1.00 0.00 O ATOM 957 CG2 THR A 76 -14.391 -12.027 -2.277 1.00 0.00 C ATOM 0 H THR A 76 -11.745 -12.634 -3.375 1.00 0.00 H new ATOM 0 HA THR A 76 -13.299 -15.141 -3.347 1.00 0.00 H new ATOM 0 HB THR A 76 -13.772 -13.827 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 76 -16.110 -13.760 -1.705 1.00 0.00 H new ATOM 0 HG21 THR A 76 -15.072 -11.729 -1.480 1.00 0.00 H new ATOM 0 HG22 THR A 76 -13.420 -11.559 -2.118 1.00 0.00 H new ATOM 0 HG23 THR A 76 -14.795 -11.708 -3.238 1.00 0.00 H new ATOM 965 N ASN A 77 -13.931 -14.517 -5.656 1.00 0.00 N ATOM 966 CA ASN A 77 -14.375 -14.184 -7.006 1.00 0.00 C ATOM 967 C ASN A 77 -13.480 -13.106 -7.611 1.00 0.00 C ATOM 968 O ASN A 77 -13.961 -12.095 -8.126 1.00 0.00 O ATOM 969 CB ASN A 77 -15.830 -13.709 -6.983 1.00 0.00 C ATOM 970 CG ASN A 77 -16.723 -14.620 -6.160 1.00 0.00 C ATOM 971 OD1 ASN A 77 -17.587 -14.155 -5.418 1.00 0.00 O ATOM 972 ND2 ASN A 77 -16.515 -15.925 -6.288 1.00 0.00 N ATOM 0 H ASN A 77 -13.766 -15.511 -5.498 1.00 0.00 H new ATOM 0 HA ASN A 77 -14.307 -15.080 -7.623 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -15.873 -12.699 -6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -16.209 -13.658 -8.004 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -17.083 -16.586 -5.759 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -15.787 -16.266 -6.916 1.00 0.00 H new ATOM 979 N SER A 78 -12.173 -13.327 -7.532 1.00 0.00 N ATOM 980 CA SER A 78 -11.196 -12.378 -8.055 1.00 0.00 C ATOM 981 C SER A 78 -10.301 -13.033 -9.105 1.00 0.00 C ATOM 982 O SER A 78 -10.157 -14.255 -9.137 1.00 0.00 O ATOM 983 CB SER A 78 -10.345 -11.823 -6.911 1.00 0.00 C ATOM 984 OG SER A 78 -10.498 -12.596 -5.732 1.00 0.00 O ATOM 0 H SER A 78 -11.763 -14.160 -7.109 1.00 0.00 H new ATOM 0 HA SER A 78 -11.735 -11.560 -8.533 1.00 0.00 H new ATOM 0 HB2 SER A 78 -9.296 -11.812 -7.208 1.00 0.00 H new ATOM 0 HB3 SER A 78 -10.630 -10.790 -6.711 1.00 0.00 H new ATOM 0 HG SER A 78 -9.622 -12.924 -5.440 1.00 0.00 H new ATOM 990 N SER A 79 -9.700 -12.212 -9.965 1.00 0.00 N ATOM 991 CA SER A 79 -8.820 -12.714 -11.017 1.00 0.00 C ATOM 992 C SER A 79 -7.359 -12.656 -10.587 1.00 0.00 C ATOM 993 O SER A 79 -7.022 -12.042 -9.573 1.00 0.00 O ATOM 994 CB SER A 79 -9.021 -11.916 -12.306 1.00 0.00 C ATOM 995 OG SER A 79 -9.614 -12.717 -13.315 1.00 0.00 O ATOM 0 H SER A 79 -9.807 -11.198 -9.953 1.00 0.00 H new ATOM 0 HA SER A 79 -9.079 -13.757 -11.201 1.00 0.00 H new ATOM 0 HB2 SER A 79 -9.652 -11.050 -12.107 1.00 0.00 H new ATOM 0 HB3 SER A 79 -8.061 -11.537 -12.656 1.00 0.00 H new ATOM 0 HG SER A 79 -9.734 -12.183 -14.128 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.492 -13.300 -11.367 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.073 -13.313 -11.056 1.00 0.00 C ATOM 1003 C GLY A 80 -4.801 -13.677 -9.610 1.00 0.00 C ATOM 1004 O GLY A 80 -3.794 -13.260 -9.036 1.00 0.00 O ATOM 0 H GLY A 80 -6.749 -13.814 -12.210 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -4.568 -14.025 -11.708 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.649 -12.331 -11.267 1.00 0.00 H new ATOM 1008 N CYS A 81 -5.707 -14.448 -9.019 1.00 0.00 N ATOM 1009 CA CYS A 81 -5.567 -14.860 -7.628 1.00 0.00 C ATOM 1010 C CYS A 81 -6.342 -16.155 -7.365 1.00 0.00 C ATOM 1011 O CYS A 81 -6.937 -16.722 -8.282 1.00 0.00 O ATOM 1012 CB CYS A 81 -6.053 -13.729 -6.712 1.00 0.00 C ATOM 1013 SG CYS A 81 -7.824 -13.805 -6.279 1.00 0.00 S ATOM 0 H CYS A 81 -6.545 -14.800 -9.481 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.517 -15.059 -7.416 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.467 -13.747 -5.793 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -5.853 -12.774 -7.199 1.00 0.00 H new ATOM 1018 N PRO A 82 -6.350 -16.644 -6.108 1.00 0.00 N ATOM 1019 CA PRO A 82 -7.061 -17.874 -5.746 1.00 0.00 C ATOM 1020 C PRO A 82 -8.481 -17.913 -6.302 1.00 0.00 C ATOM 1021 O PRO A 82 -9.415 -17.401 -5.686 1.00 0.00 O ATOM 1022 CB PRO A 82 -7.081 -17.830 -4.220 1.00 0.00 C ATOM 1023 CG PRO A 82 -5.854 -17.069 -3.858 1.00 0.00 C ATOM 1024 CD PRO A 82 -5.670 -16.041 -4.942 1.00 0.00 C ATOM 0 HA PRO A 82 -6.577 -18.761 -6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -7.979 -17.337 -3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -7.068 -18.833 -3.793 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -5.963 -16.593 -2.883 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.989 -17.730 -3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -6.115 -15.085 -4.668 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -4.615 -15.855 -5.144 1.00 0.00 H new