USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 20 THR OG1 : rot 131:sc= 0.997 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 156:sc= 1.18 (180deg=-0.0187) USER MOD Set 2.1: A 24 ASN : amide:sc= 0.521 K(o=0.75,f=-0.25) USER MOD Set 2.2: A 26 TYR OH : rot 30:sc= 0.227 USER MOD Single : A 5 THR OG1 : rot -96:sc= 1.28 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.238 F(o=-3.9,f=-0.24) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 158:sc= 1.42 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.191 USER MOD Single : A 46 ASN : amide:sc= -0.738 K(o=-0.74,f=-8.6!) USER MOD Single : A 47 TYR OH : rot 158:sc= 1.12 USER MOD Single : A 52 LYS NZ :NH3+ -167:sc= -0.0288 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.526 1.366 -1.640 1.00 0.00 N ATOM 65 CA THR A 5 8.698 0.220 -1.971 1.00 0.00 C ATOM 66 C THR A 5 9.355 -0.705 -2.988 1.00 0.00 C ATOM 67 O THR A 5 10.396 -0.399 -3.573 1.00 0.00 O ATOM 68 CB THR A 5 7.354 0.690 -2.520 1.00 0.00 C ATOM 69 OG1 THR A 5 7.534 1.691 -3.507 1.00 0.00 O ATOM 70 CG2 THR A 5 6.421 1.238 -1.464 1.00 0.00 C ATOM 0 HA THR A 5 8.559 -0.345 -1.049 1.00 0.00 H new ATOM 0 HB THR A 5 6.895 -0.203 -2.945 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.438 2.576 -3.097 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.487 1.551 -1.931 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.215 0.465 -0.724 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.887 2.093 -0.975 1.00 0.00 H new ATOM 78 N VAL A 6 8.686 -1.821 -3.198 1.00 0.00 N ATOM 79 CA VAL A 6 9.071 -2.836 -4.136 1.00 0.00 C ATOM 80 C VAL A 6 7.799 -3.187 -4.860 1.00 0.00 C ATOM 81 O VAL A 6 6.744 -2.876 -4.356 1.00 0.00 O ATOM 82 CB VAL A 6 9.662 -4.065 -3.395 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.187 -4.118 -1.949 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.311 -5.379 -4.056 1.00 0.00 C ATOM 0 H VAL A 6 7.827 -2.047 -2.696 1.00 0.00 H new ATOM 0 HA VAL A 6 9.847 -2.500 -4.824 1.00 0.00 H new ATOM 0 HB VAL A 6 10.743 -3.934 -3.436 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.618 -4.990 -1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.503 -3.214 -1.429 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.100 -4.188 -1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.753 -6.200 -3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.228 -5.497 -4.079 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.699 -5.389 -5.075 1.00 0.00 H new ATOM 94 N GLY A 7 7.846 -3.797 -6.017 1.00 0.00 N ATOM 95 CA GLY A 7 6.583 -4.107 -6.663 1.00 0.00 C ATOM 96 C GLY A 7 5.871 -2.851 -7.130 1.00 0.00 C ATOM 97 O GLY A 7 6.520 -1.854 -7.457 1.00 0.00 O ATOM 0 H GLY A 7 8.691 -4.079 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.761 -4.763 -7.515 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.943 -4.652 -5.969 1.00 0.00 H new ATOM 101 N GLY A 8 4.539 -2.888 -7.104 1.00 0.00 N ATOM 102 CA GLY A 8 3.732 -1.735 -7.475 1.00 0.00 C ATOM 103 C GLY A 8 4.153 -1.065 -8.765 1.00 0.00 C ATOM 104 O GLY A 8 4.633 -1.716 -9.693 1.00 0.00 O ATOM 0 H GLY A 8 3.999 -3.708 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.692 -2.049 -7.566 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.775 -1.003 -6.669 1.00 0.00 H new ATOM 108 N ASN A 9 3.973 0.247 -8.812 1.00 0.00 N ATOM 109 CA ASN A 9 4.339 1.030 -9.984 1.00 0.00 C ATOM 110 C ASN A 9 4.928 2.376 -9.572 1.00 0.00 C ATOM 111 O ASN A 9 5.006 3.304 -10.378 1.00 0.00 O ATOM 112 CB ASN A 9 3.135 1.214 -10.931 1.00 0.00 C ATOM 113 CG ASN A 9 1.927 1.920 -10.329 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.022 2.322 -9.085 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.908 2.099 -10.999 1.00 0.00 N flip ATOM 0 H ASN A 9 3.574 0.794 -8.049 1.00 0.00 H new ATOM 0 HA ASN A 9 5.105 0.480 -10.531 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.465 1.777 -11.804 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.821 0.232 -11.285 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.869 1.773 -11.965 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.104 2.573 -10.588 1.00 0.00 H new ATOM 147 N ALA A 13 8.956 5.537 -4.327 1.00 0.00 N ATOM 148 CA ALA A 13 8.059 6.170 -3.368 1.00 0.00 C ATOM 149 C ALA A 13 7.779 5.253 -2.186 1.00 0.00 C ATOM 150 O ALA A 13 7.663 4.043 -2.352 1.00 0.00 O ATOM 151 CB ALA A 13 6.752 6.561 -4.045 1.00 0.00 C ATOM 0 HA ALA A 13 8.550 7.068 -2.993 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.092 7.033 -3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.957 7.261 -4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.270 5.670 -4.448 1.00 0.00 H new ATOM 157 N PRO A 14 7.654 5.821 -0.977 1.00 0.00 N ATOM 158 CA PRO A 14 7.369 5.056 0.228 1.00 0.00 C ATOM 159 C PRO A 14 5.868 4.900 0.463 1.00 0.00 C ATOM 160 O PRO A 14 5.058 5.581 -0.166 1.00 0.00 O ATOM 161 CB PRO A 14 7.994 5.914 1.325 1.00 0.00 C ATOM 162 CG PRO A 14 7.962 7.324 0.808 1.00 0.00 C ATOM 163 CD PRO A 14 7.770 7.262 -0.692 1.00 0.00 C ATOM 0 HA PRO A 14 7.759 4.039 0.182 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.435 5.826 2.257 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.016 5.597 1.535 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.151 7.884 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.889 7.842 1.053 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.877 7.804 -1.003 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.613 7.707 -1.221 1.00 0.00 H new ATOM 171 N CYS A 15 5.495 4.015 1.373 1.00 0.00 N ATOM 172 CA CYS A 15 4.081 3.810 1.677 1.00 0.00 C ATOM 173 C CYS A 15 3.568 4.957 2.547 1.00 0.00 C ATOM 174 O CYS A 15 4.273 5.407 3.452 1.00 0.00 O ATOM 175 CB CYS A 15 3.851 2.496 2.430 1.00 0.00 C ATOM 176 SG CYS A 15 4.865 1.088 1.874 1.00 0.00 S ATOM 0 H CYS A 15 6.138 3.433 1.909 1.00 0.00 H new ATOM 0 HA CYS A 15 3.545 3.773 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.045 2.665 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.800 2.223 2.338 1.00 0.00 H new ATOM 181 N VAL A 16 2.346 5.408 2.300 1.00 0.00 N ATOM 182 CA VAL A 16 1.755 6.482 3.091 1.00 0.00 C ATOM 183 C VAL A 16 0.608 5.937 3.929 1.00 0.00 C ATOM 184 O VAL A 16 -0.394 5.473 3.393 1.00 0.00 O ATOM 185 CB VAL A 16 1.248 7.648 2.207 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.587 8.730 3.051 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.391 8.241 1.396 1.00 0.00 C ATOM 0 H VAL A 16 1.744 5.048 1.559 1.00 0.00 H new ATOM 0 HA VAL A 16 2.536 6.876 3.741 1.00 0.00 H new ATOM 0 HB VAL A 16 0.502 7.246 1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.241 9.536 2.404 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.262 8.305 3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.308 9.124 3.767 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.015 9.059 0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.159 8.618 2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.819 7.471 0.754 1.00 0.00 H new ATOM 197 N PHE A 17 0.767 5.972 5.243 1.00 0.00 N ATOM 198 CA PHE A 17 -0.252 5.469 6.142 1.00 0.00 C ATOM 199 C PHE A 17 -0.811 6.586 7.009 1.00 0.00 C ATOM 200 O PHE A 17 -0.077 7.483 7.426 1.00 0.00 O ATOM 201 CB PHE A 17 0.331 4.385 7.039 1.00 0.00 C ATOM 202 CG PHE A 17 0.794 3.161 6.310 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.089 2.395 5.571 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.115 2.774 6.375 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.340 1.265 4.909 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.556 1.643 5.715 1.00 0.00 C ATOM 207 CZ PHE A 17 1.670 0.883 4.977 1.00 0.00 C ATOM 0 H PHE A 17 1.595 6.345 5.708 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.058 5.054 5.537 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.171 4.802 7.593 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.421 4.094 7.772 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.127 2.686 5.512 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.815 3.363 6.949 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.362 0.676 4.336 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.595 1.353 5.776 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.011 -0.001 4.458 1.00 0.00 H new ATOM 217 N PRO A 18 -2.119 6.535 7.309 1.00 0.00 N ATOM 218 CA PRO A 18 -3.014 5.486 6.832 1.00 0.00 C ATOM 219 C PRO A 18 -3.537 5.798 5.436 1.00 0.00 C ATOM 220 O PRO A 18 -3.981 6.915 5.170 1.00 0.00 O ATOM 221 CB PRO A 18 -4.168 5.502 7.847 1.00 0.00 C ATOM 222 CG PRO A 18 -3.906 6.654 8.772 1.00 0.00 C ATOM 223 CD PRO A 18 -2.841 7.503 8.128 1.00 0.00 C ATOM 0 HA PRO A 18 -2.516 4.519 6.759 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.127 5.620 7.342 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.212 4.563 8.399 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.815 7.233 8.934 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.577 6.298 9.748 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.270 8.304 7.526 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.193 7.972 8.868 1.00 0.00 H new ATOM 231 N PHE A 19 -3.503 4.820 4.550 1.00 0.00 N ATOM 232 CA PHE A 19 -3.995 5.037 3.201 1.00 0.00 C ATOM 233 C PHE A 19 -5.357 4.396 3.056 1.00 0.00 C ATOM 234 O PHE A 19 -5.742 3.564 3.867 1.00 0.00 O ATOM 235 CB PHE A 19 -3.008 4.512 2.149 1.00 0.00 C ATOM 236 CG PHE A 19 -2.944 3.013 1.992 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.889 2.335 1.237 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.916 2.288 2.571 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.807 0.968 1.061 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.834 0.919 2.405 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.780 0.259 1.646 1.00 0.00 C ATOM 0 H PHE A 19 -3.146 3.882 4.734 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.090 6.109 3.028 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.270 4.948 1.185 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.011 4.874 2.402 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.700 2.883 0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.169 2.799 3.160 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.547 0.455 0.465 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.031 0.365 2.868 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.715 -0.811 1.511 1.00 0.00 H new ATOM 251 N THR A 20 -6.095 4.783 2.041 1.00 0.00 N ATOM 252 CA THR A 20 -7.417 4.225 1.847 1.00 0.00 C ATOM 253 C THR A 20 -7.509 3.496 0.517 1.00 0.00 C ATOM 254 O THR A 20 -7.296 4.084 -0.543 1.00 0.00 O ATOM 255 CB THR A 20 -8.477 5.334 1.909 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.381 6.061 3.122 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.901 4.829 1.794 1.00 0.00 C ATOM 0 H THR A 20 -5.810 5.472 1.345 1.00 0.00 H new ATOM 0 HA THR A 20 -7.602 3.508 2.647 1.00 0.00 H new ATOM 0 HB THR A 20 -8.265 5.967 1.047 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.375 7.022 2.928 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.591 5.671 1.846 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.029 4.314 0.842 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.109 4.138 2.611 1.00 0.00 H new ATOM 265 N PHE A 21 -7.860 2.223 0.587 1.00 0.00 N ATOM 266 CA PHE A 21 -8.030 1.407 -0.600 1.00 0.00 C ATOM 267 C PHE A 21 -9.446 0.909 -0.634 1.00 0.00 C ATOM 268 O PHE A 21 -9.921 0.349 0.351 1.00 0.00 O ATOM 269 CB PHE A 21 -7.123 0.180 -0.600 1.00 0.00 C ATOM 270 CG PHE A 21 -7.113 -0.581 -1.900 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.483 -0.064 -3.009 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.709 -1.829 -2.002 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.433 -0.769 -4.191 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.668 -2.539 -3.188 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.022 -2.011 -4.284 1.00 0.00 C ATOM 0 H PHE A 21 -8.034 1.730 1.463 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.780 2.027 -1.461 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.105 0.494 -0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.439 -0.491 0.199 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.020 0.910 -2.951 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.211 -2.252 -1.145 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.930 -0.347 -5.048 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.142 -3.507 -3.255 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.978 -2.566 -5.209 1.00 0.00 H new ATOM 285 N LEU A 22 -10.059 1.021 -1.794 1.00 0.00 N ATOM 286 CA LEU A 22 -11.373 0.522 -2.057 1.00 0.00 C ATOM 287 C LEU A 22 -12.330 0.644 -0.876 1.00 0.00 C ATOM 288 O LEU A 22 -13.073 -0.283 -0.543 1.00 0.00 O ATOM 289 CB LEU A 22 -11.145 -0.889 -2.506 1.00 0.00 C ATOM 290 CG LEU A 22 -10.723 -1.017 -3.960 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.883 -0.731 -4.823 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.628 -0.059 -4.345 1.00 0.00 C ATOM 0 H LEU A 22 -9.633 1.479 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.884 1.113 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.379 -1.340 -1.875 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.061 -1.460 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.349 -2.033 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.589 -0.821 -5.869 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.681 -1.442 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.238 0.282 -4.631 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.373 -0.201 -5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.969 0.965 -4.190 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.748 -0.246 -3.729 1.00 0.00 H new ATOM 304 N GLY A 23 -12.316 1.824 -0.288 1.00 0.00 N ATOM 305 CA GLY A 23 -13.196 2.136 0.825 1.00 0.00 C ATOM 306 C GLY A 23 -12.690 1.757 2.215 1.00 0.00 C ATOM 307 O GLY A 23 -13.369 2.047 3.200 1.00 0.00 O ATOM 0 H GLY A 23 -11.700 2.589 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.395 3.208 0.814 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.149 1.633 0.659 1.00 0.00 H new ATOM 311 N ASN A 24 -11.538 1.102 2.341 1.00 0.00 N ATOM 312 CA ASN A 24 -11.051 0.716 3.661 1.00 0.00 C ATOM 313 C ASN A 24 -9.826 1.521 4.062 1.00 0.00 C ATOM 314 O ASN A 24 -9.097 2.025 3.209 1.00 0.00 O ATOM 315 CB ASN A 24 -10.691 -0.768 3.672 1.00 0.00 C ATOM 316 CG ASN A 24 -11.783 -1.641 3.098 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.895 -1.706 3.626 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.471 -2.318 2.004 1.00 0.00 N ATOM 0 H ASN A 24 -10.936 0.832 1.563 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.849 0.916 4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.774 -0.919 3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.484 -1.079 4.696 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.164 -2.924 1.564 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.538 -2.234 1.601 1.00 0.00 H new ATOM 325 N LYS A 25 -9.604 1.630 5.363 1.00 0.00 N ATOM 326 CA LYS A 25 -8.483 2.347 5.899 1.00 0.00 C ATOM 327 C LYS A 25 -7.332 1.393 6.169 1.00 0.00 C ATOM 328 O LYS A 25 -7.529 0.326 6.753 1.00 0.00 O ATOM 329 CB LYS A 25 -8.930 3.015 7.182 1.00 0.00 C ATOM 330 CG LYS A 25 -10.070 3.997 6.977 1.00 0.00 C ATOM 331 CD LYS A 25 -9.687 5.061 5.972 1.00 0.00 C ATOM 332 CE LYS A 25 -10.826 6.032 5.718 1.00 0.00 C ATOM 333 NZ LYS A 25 -10.476 7.037 4.679 1.00 0.00 N ATOM 0 H LYS A 25 -10.208 1.216 6.073 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.135 3.096 5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.241 2.250 7.894 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.083 3.538 7.626 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.956 3.465 6.631 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.329 4.464 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.817 5.608 6.335 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.397 4.588 5.034 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.712 5.479 5.405 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.081 6.543 6.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.346 7.404 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.951 7.821 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.885 6.590 3.949 1.00 0.00 H new ATOM 347 N TYR A 26 -6.142 1.750 5.713 1.00 0.00 N ATOM 348 CA TYR A 26 -4.991 0.901 5.880 1.00 0.00 C ATOM 349 C TYR A 26 -3.863 1.609 6.593 1.00 0.00 C ATOM 350 O TYR A 26 -3.188 2.474 6.036 1.00 0.00 O ATOM 351 CB TYR A 26 -4.530 0.435 4.519 1.00 0.00 C ATOM 352 CG TYR A 26 -5.594 -0.333 3.787 1.00 0.00 C ATOM 353 CD1 TYR A 26 -5.716 -1.698 3.946 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.489 0.312 2.956 1.00 0.00 C ATOM 355 CE1 TYR A 26 -6.696 -2.405 3.289 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.469 -0.389 2.297 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.571 -1.749 2.463 1.00 0.00 C ATOM 358 OH TYR A 26 -8.554 -2.449 1.801 1.00 0.00 O ATOM 0 H TYR A 26 -5.956 2.626 5.224 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.278 0.050 6.498 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.234 1.298 3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.646 -0.192 4.633 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.031 -2.220 4.597 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.417 1.381 2.823 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.776 -3.474 3.424 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.160 0.129 1.648 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.815 -3.229 2.333 1.00 0.00 H new ATOM 368 N GLU A 27 -3.660 1.214 7.824 1.00 0.00 N ATOM 369 CA GLU A 27 -2.610 1.767 8.648 1.00 0.00 C ATOM 370 C GLU A 27 -1.360 0.903 8.531 1.00 0.00 C ATOM 371 O GLU A 27 -0.259 1.308 8.905 1.00 0.00 O ATOM 372 CB GLU A 27 -3.090 1.845 10.084 1.00 0.00 C ATOM 373 CG GLU A 27 -4.247 2.812 10.275 1.00 0.00 C ATOM 374 CD GLU A 27 -4.669 2.952 11.716 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.035 2.328 12.588 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.633 3.695 11.980 1.00 0.00 O ATOM 0 H GLU A 27 -4.219 0.497 8.287 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.360 2.773 8.312 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.396 0.852 10.413 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.260 2.150 10.722 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.962 3.791 9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.098 2.472 9.685 1.00 0.00 H new ATOM 383 N SER A 28 -1.559 -0.278 7.983 1.00 0.00 N ATOM 384 CA SER A 28 -0.505 -1.235 7.759 1.00 0.00 C ATOM 385 C SER A 28 -0.563 -1.672 6.303 1.00 0.00 C ATOM 386 O SER A 28 -1.409 -1.182 5.546 1.00 0.00 O ATOM 387 CB SER A 28 -0.708 -2.433 8.679 1.00 0.00 C ATOM 388 OG SER A 28 -2.076 -2.826 8.702 1.00 0.00 O ATOM 0 H SER A 28 -2.476 -0.602 7.677 1.00 0.00 H new ATOM 0 HA SER A 28 0.468 -0.794 7.973 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.091 -3.266 8.341 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.380 -2.182 9.688 1.00 0.00 H new ATOM 0 HG SER A 28 -2.185 -3.597 9.297 1.00 0.00 H new ATOM 394 N CYS A 29 0.292 -2.603 5.900 1.00 0.00 N ATOM 395 CA CYS A 29 0.253 -3.084 4.529 1.00 0.00 C ATOM 396 C CYS A 29 -1.041 -3.844 4.301 1.00 0.00 C ATOM 397 O CYS A 29 -1.777 -4.142 5.242 1.00 0.00 O ATOM 398 CB CYS A 29 1.451 -3.971 4.209 1.00 0.00 C ATOM 399 SG CYS A 29 3.049 -3.093 4.247 1.00 0.00 S ATOM 0 H CYS A 29 1.006 -3.031 6.490 1.00 0.00 H new ATOM 0 HA CYS A 29 0.299 -2.224 3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.482 -4.794 4.923 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.312 -4.411 3.221 1.00 0.00 H new ATOM 404 N THR A 30 -1.327 -4.146 3.058 1.00 0.00 N ATOM 405 CA THR A 30 -2.549 -4.852 2.726 1.00 0.00 C ATOM 406 C THR A 30 -2.319 -5.815 1.579 1.00 0.00 C ATOM 407 O THR A 30 -1.309 -5.752 0.892 1.00 0.00 O ATOM 408 CB THR A 30 -3.640 -3.854 2.315 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.867 -4.522 2.084 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.295 -3.095 1.051 1.00 0.00 C ATOM 0 H THR A 30 -0.735 -3.917 2.259 1.00 0.00 H new ATOM 0 HA THR A 30 -2.864 -5.409 3.609 1.00 0.00 H new ATOM 0 HB THR A 30 -3.722 -3.150 3.143 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.608 -3.887 2.178 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.103 -2.404 0.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.372 -2.535 1.203 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.161 -3.798 0.229 1.00 0.00 H new ATOM 418 N SER A 31 -3.294 -6.658 1.346 1.00 0.00 N ATOM 419 CA SER A 31 -3.251 -7.584 0.245 1.00 0.00 C ATOM 420 C SER A 31 -4.493 -7.346 -0.601 1.00 0.00 C ATOM 421 O SER A 31 -4.873 -8.169 -1.434 1.00 0.00 O ATOM 422 CB SER A 31 -3.170 -9.020 0.758 1.00 0.00 C ATOM 423 OG SER A 31 -4.202 -9.291 1.698 1.00 0.00 O ATOM 0 H SER A 31 -4.139 -6.721 1.914 1.00 0.00 H new ATOM 0 HA SER A 31 -2.362 -7.426 -0.366 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.247 -9.713 -0.080 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.198 -9.188 1.223 1.00 0.00 H new ATOM 0 HG SER A 31 -4.127 -10.218 2.008 1.00 0.00 H new ATOM 429 N ALA A 32 -5.112 -6.191 -0.344 1.00 0.00 N ATOM 430 CA ALA A 32 -6.330 -5.755 -1.020 1.00 0.00 C ATOM 431 C ALA A 32 -6.173 -5.719 -2.527 1.00 0.00 C ATOM 432 O ALA A 32 -5.157 -5.271 -3.048 1.00 0.00 O ATOM 433 CB ALA A 32 -6.736 -4.381 -0.506 1.00 0.00 C ATOM 0 H ALA A 32 -4.774 -5.525 0.350 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.109 -6.483 -0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.646 -4.057 -1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.917 -4.433 0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.937 -3.667 -0.705 1.00 0.00 H new ATOM 439 N GLY A 33 -7.191 -6.208 -3.219 1.00 0.00 N ATOM 440 CA GLY A 33 -7.160 -6.243 -4.664 1.00 0.00 C ATOM 441 C GLY A 33 -6.279 -7.356 -5.189 1.00 0.00 C ATOM 442 O GLY A 33 -6.399 -7.757 -6.348 1.00 0.00 O ATOM 0 H GLY A 33 -8.043 -6.583 -2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.173 -6.373 -5.045 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.798 -5.287 -5.041 1.00 0.00 H new ATOM 446 N ARG A 34 -5.394 -7.865 -4.334 1.00 0.00 N ATOM 447 CA ARG A 34 -4.499 -8.939 -4.718 1.00 0.00 C ATOM 448 C ARG A 34 -5.065 -10.281 -4.292 1.00 0.00 C ATOM 449 O ARG A 34 -5.646 -11.007 -5.102 1.00 0.00 O ATOM 450 CB ARG A 34 -3.112 -8.752 -4.090 1.00 0.00 C ATOM 451 CG ARG A 34 -2.435 -7.436 -4.439 1.00 0.00 C ATOM 452 CD ARG A 34 -0.922 -7.585 -4.449 1.00 0.00 C ATOM 453 NE ARG A 34 -0.497 -8.656 -5.340 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.571 -8.601 -6.667 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.982 -7.486 -7.269 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.228 -9.662 -7.379 1.00 0.00 N ATOM 0 H ARG A 34 -5.282 -7.546 -3.372 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.401 -8.914 -5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.205 -8.822 -3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.469 -9.573 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.777 -7.096 -5.417 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.724 -6.672 -3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.465 -6.646 -4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.569 -7.789 -3.438 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.118 -9.504 -4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.241 -6.672 -6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.038 -7.447 -8.287 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.089 -10.510 -6.910 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.281 -9.632 -8.397 1.00 0.00 H new ATOM 500 N LYS A 38 1.360 -11.840 -2.296 1.00 0.00 N ATOM 501 CA LYS A 38 2.152 -10.674 -1.937 1.00 0.00 C ATOM 502 C LYS A 38 1.302 -9.531 -1.400 1.00 0.00 C ATOM 503 O LYS A 38 0.286 -9.164 -1.994 1.00 0.00 O ATOM 504 CB LYS A 38 2.906 -10.169 -3.162 1.00 0.00 C ATOM 505 CG LYS A 38 3.628 -11.249 -3.955 1.00 0.00 C ATOM 506 CD LYS A 38 2.712 -11.966 -4.935 1.00 0.00 C ATOM 507 CE LYS A 38 3.509 -12.850 -5.882 1.00 0.00 C ATOM 508 NZ LYS A 38 2.634 -13.672 -6.762 1.00 0.00 N ATOM 0 HA LYS A 38 2.838 -10.990 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.202 -9.663 -3.822 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.635 -9.424 -2.842 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.458 -10.800 -4.501 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.056 -11.976 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.991 -12.572 -4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.143 -11.234 -5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.157 -12.226 -6.498 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.157 -13.507 -5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.223 -14.257 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.034 -14.288 -6.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.033 -13.047 -7.336 1.00 0.00 H new ATOM 522 N MET A 39 1.752 -8.936 -0.305 1.00 0.00 N ATOM 523 CA MET A 39 1.066 -7.802 0.273 1.00 0.00 C ATOM 524 C MET A 39 1.733 -6.523 -0.221 1.00 0.00 C ATOM 525 O MET A 39 2.915 -6.521 -0.556 1.00 0.00 O ATOM 526 CB MET A 39 1.092 -7.850 1.806 1.00 0.00 C ATOM 527 CG MET A 39 0.465 -9.096 2.417 1.00 0.00 C ATOM 528 SD MET A 39 1.541 -10.542 2.357 1.00 0.00 S ATOM 529 CE MET A 39 0.567 -11.714 3.298 1.00 0.00 C ATOM 0 H MET A 39 2.591 -9.224 0.198 1.00 0.00 H new ATOM 0 HA MET A 39 0.021 -7.828 -0.037 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.127 -7.780 2.140 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.573 -6.973 2.192 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.203 -8.890 3.455 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.463 -9.321 1.892 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.097 -12.665 3.354 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.406 -11.328 4.305 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.396 -11.863 2.809 1.00 0.00 H new ATOM 539 N TRP A 40 0.978 -5.445 -0.281 1.00 0.00 N ATOM 540 CA TRP A 40 1.502 -4.174 -0.752 1.00 0.00 C ATOM 541 C TRP A 40 1.103 -3.023 0.176 1.00 0.00 C ATOM 542 O TRP A 40 0.651 -3.235 1.299 1.00 0.00 O ATOM 543 CB TRP A 40 1.000 -3.894 -2.176 1.00 0.00 C ATOM 544 CG TRP A 40 -0.496 -3.900 -2.281 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.339 -4.978 -2.220 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.331 -2.753 -2.408 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.638 -4.560 -2.327 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.660 -3.201 -2.438 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.082 -1.390 -2.506 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.732 -2.330 -2.555 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.146 -0.525 -2.621 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.456 -0.998 -2.640 1.00 0.00 C ATOM 0 H TRP A 40 -0.005 -5.421 -0.009 1.00 0.00 H new ATOM 0 HA TRP A 40 2.590 -4.242 -0.755 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.378 -2.926 -2.505 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.409 -4.643 -2.854 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.025 -6.005 -2.105 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.458 -5.167 -2.324 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.069 -1.015 -2.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.749 -2.694 -2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.963 0.537 -2.698 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.271 -0.294 -2.724 1.00 0.00 H new ATOM 563 N CYS A 41 1.285 -1.807 -0.316 1.00 0.00 N ATOM 564 CA CYS A 41 0.971 -0.588 0.419 1.00 0.00 C ATOM 565 C CYS A 41 0.788 0.555 -0.571 1.00 0.00 C ATOM 566 O CYS A 41 1.419 0.565 -1.625 1.00 0.00 O ATOM 567 CB CYS A 41 2.116 -0.238 1.379 1.00 0.00 C ATOM 568 SG CYS A 41 3.700 0.103 0.527 1.00 0.00 S ATOM 0 H CYS A 41 1.660 -1.635 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 41 0.057 -0.742 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.833 0.635 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.258 -1.062 2.079 1.00 0.00 H new ATOM 573 N ALA A 42 -0.051 1.524 -0.243 1.00 0.00 N ATOM 574 CA ALA A 42 -0.245 2.656 -1.134 1.00 0.00 C ATOM 575 C ALA A 42 0.839 3.677 -0.876 1.00 0.00 C ATOM 576 O ALA A 42 1.326 3.803 0.247 1.00 0.00 O ATOM 577 CB ALA A 42 -1.611 3.288 -0.961 1.00 0.00 C ATOM 0 H ALA A 42 -0.599 1.551 0.617 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.187 2.297 -2.161 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.712 4.130 -1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.383 2.550 -1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.722 3.640 0.065 1.00 0.00 H new ATOM 583 N THR A 43 1.226 4.390 -1.907 1.00 0.00 N ATOM 584 CA THR A 43 2.265 5.384 -1.775 1.00 0.00 C ATOM 585 C THR A 43 1.658 6.779 -1.719 1.00 0.00 C ATOM 586 O THR A 43 2.357 7.790 -1.771 1.00 0.00 O ATOM 587 CB THR A 43 3.255 5.215 -2.921 1.00 0.00 C ATOM 588 OG1 THR A 43 2.636 5.467 -4.171 1.00 0.00 O ATOM 589 CG2 THR A 43 3.817 3.811 -2.969 1.00 0.00 C ATOM 0 H THR A 43 0.838 4.301 -2.846 1.00 0.00 H new ATOM 0 HA THR A 43 2.808 5.248 -0.840 1.00 0.00 H new ATOM 0 HB THR A 43 4.056 5.931 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.292 5.354 -4.890 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.519 3.728 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.333 3.594 -2.034 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.004 3.098 -3.109 1.00 0.00 H new ATOM 597 N THR A 44 0.340 6.812 -1.577 1.00 0.00 N ATOM 598 CA THR A 44 -0.405 8.049 -1.475 1.00 0.00 C ATOM 599 C THR A 44 -1.394 7.937 -0.319 1.00 0.00 C ATOM 600 O THR A 44 -1.835 6.831 0.006 1.00 0.00 O ATOM 601 CB THR A 44 -1.142 8.330 -2.793 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.956 7.228 -3.162 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.208 8.612 -3.950 1.00 0.00 C ATOM 0 H THR A 44 -0.241 5.975 -1.530 1.00 0.00 H new ATOM 0 HA THR A 44 0.277 8.878 -1.285 1.00 0.00 H new ATOM 0 HB THR A 44 -1.743 9.219 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.900 7.485 -3.105 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.792 8.802 -4.851 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.401 9.486 -3.721 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.440 7.751 -4.113 1.00 0.00 H new ATOM 611 N ALA A 45 -1.729 9.066 0.304 1.00 0.00 N ATOM 612 CA ALA A 45 -2.666 9.076 1.433 1.00 0.00 C ATOM 613 C ALA A 45 -3.992 8.432 1.050 1.00 0.00 C ATOM 614 O ALA A 45 -4.597 7.711 1.841 1.00 0.00 O ATOM 615 CB ALA A 45 -2.888 10.498 1.927 1.00 0.00 C ATOM 0 H ALA A 45 -1.368 9.985 0.049 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.228 8.490 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.586 10.487 2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.938 10.923 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.300 11.104 1.120 1.00 0.00 H new ATOM 621 N ASN A 46 -4.428 8.668 -0.177 1.00 0.00 N ATOM 622 CA ASN A 46 -5.660 8.077 -0.666 1.00 0.00 C ATOM 623 C ASN A 46 -5.365 7.334 -1.956 1.00 0.00 C ATOM 624 O ASN A 46 -5.011 7.942 -2.967 1.00 0.00 O ATOM 625 CB ASN A 46 -6.743 9.137 -0.886 1.00 0.00 C ATOM 626 CG ASN A 46 -8.102 8.521 -1.135 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.324 7.865 -2.147 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.016 8.715 -0.197 1.00 0.00 N ATOM 0 H ASN A 46 -3.947 9.264 -0.851 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.043 7.383 0.082 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.795 9.788 -0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.469 9.764 -1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.947 8.312 -0.301 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.789 9.268 0.630 1.00 0.00 H new ATOM 635 N TYR A 47 -5.479 6.016 -1.905 1.00 0.00 N ATOM 636 CA TYR A 47 -5.198 5.179 -3.062 1.00 0.00 C ATOM 637 C TYR A 47 -6.302 5.274 -4.100 1.00 0.00 C ATOM 638 O TYR A 47 -6.027 5.251 -5.284 1.00 0.00 O ATOM 639 CB TYR A 47 -4.997 3.726 -2.639 1.00 0.00 C ATOM 640 CG TYR A 47 -4.497 2.841 -3.752 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.351 2.344 -4.727 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.162 2.501 -3.823 1.00 0.00 C ATOM 643 CE1 TYR A 47 -4.879 1.532 -5.737 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.689 1.696 -4.826 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.550 1.212 -5.779 1.00 0.00 C ATOM 646 OH TYR A 47 -3.078 0.401 -6.780 1.00 0.00 O ATOM 0 H TYR A 47 -5.765 5.501 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.277 5.546 -3.516 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.289 3.691 -1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.942 3.330 -2.267 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.400 2.597 -4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.478 2.875 -3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.554 1.152 -6.489 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.640 1.443 -4.867 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.115 0.543 -6.890 1.00 0.00 H new ATOM 656 N ASP A 48 -7.544 5.377 -3.656 1.00 0.00 N ATOM 657 CA ASP A 48 -8.673 5.478 -4.576 1.00 0.00 C ATOM 658 C ASP A 48 -8.477 6.627 -5.563 1.00 0.00 C ATOM 659 O ASP A 48 -8.885 6.548 -6.720 1.00 0.00 O ATOM 660 CB ASP A 48 -9.967 5.679 -3.800 1.00 0.00 C ATOM 661 CG ASP A 48 -10.408 4.424 -3.086 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.625 3.403 -3.767 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.548 4.457 -1.847 1.00 0.00 O ATOM 0 H ASP A 48 -7.799 5.393 -2.669 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.732 4.547 -5.140 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.831 6.479 -3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.752 6.000 -4.484 1.00 0.00 H new ATOM 668 N ASP A 49 -7.861 7.693 -5.078 1.00 0.00 N ATOM 669 CA ASP A 49 -7.600 8.883 -5.880 1.00 0.00 C ATOM 670 C ASP A 49 -6.430 8.714 -6.853 1.00 0.00 C ATOM 671 O ASP A 49 -6.624 8.686 -8.067 1.00 0.00 O ATOM 672 CB ASP A 49 -7.315 10.074 -4.965 1.00 0.00 C ATOM 673 CG ASP A 49 -8.568 10.787 -4.522 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.486 10.127 -4.000 1.00 0.00 O ATOM 675 OD2 ASP A 49 -8.634 12.017 -4.694 1.00 0.00 O ATOM 0 H ASP A 49 -7.527 7.760 -4.117 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.497 9.054 -6.476 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.770 9.729 -4.087 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.667 10.779 -5.486 1.00 0.00 H new ATOM 680 N ASP A 50 -5.212 8.670 -6.315 1.00 0.00 N ATOM 681 CA ASP A 50 -3.998 8.586 -7.141 1.00 0.00 C ATOM 682 C ASP A 50 -3.652 7.179 -7.631 1.00 0.00 C ATOM 683 O ASP A 50 -2.896 7.041 -8.589 1.00 0.00 O ATOM 684 CB ASP A 50 -2.806 9.166 -6.377 1.00 0.00 C ATOM 685 CG ASP A 50 -2.905 10.665 -6.224 1.00 0.00 C ATOM 686 OD1 ASP A 50 -2.923 11.368 -7.254 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.967 11.143 -5.075 1.00 0.00 O ATOM 0 H ASP A 50 -5.035 8.691 -5.311 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.215 9.170 -8.035 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.748 8.704 -5.391 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.883 8.916 -6.901 1.00 0.00 H new ATOM 692 N ARG A 51 -4.203 6.151 -6.988 1.00 0.00 N ATOM 693 CA ARG A 51 -3.962 4.754 -7.347 1.00 0.00 C ATOM 694 C ARG A 51 -2.499 4.420 -7.608 1.00 0.00 C ATOM 695 O ARG A 51 -2.145 3.871 -8.652 1.00 0.00 O ATOM 696 CB ARG A 51 -4.843 4.373 -8.522 1.00 0.00 C ATOM 697 CG ARG A 51 -6.296 4.516 -8.156 1.00 0.00 C ATOM 698 CD ARG A 51 -7.100 3.321 -8.584 1.00 0.00 C ATOM 699 NE ARG A 51 -7.443 3.361 -10.007 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.038 2.364 -10.657 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.238 1.200 -10.056 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.405 2.521 -11.922 1.00 0.00 N ATOM 0 H ARG A 51 -4.835 6.265 -6.196 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.229 4.152 -6.478 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.613 5.007 -9.378 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.636 3.346 -8.822 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.388 4.649 -7.078 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.702 5.413 -8.623 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.536 2.412 -8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.015 3.271 -7.994 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.212 4.204 -10.532 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.935 1.066 -9.091 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.695 0.439 -10.558 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.231 3.407 -12.397 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.861 1.756 -12.419 1.00 0.00 H new ATOM 716 N LYS A 52 -1.658 4.708 -6.626 1.00 0.00 N ATOM 717 CA LYS A 52 -0.244 4.398 -6.718 1.00 0.00 C ATOM 718 C LYS A 52 0.114 3.449 -5.595 1.00 0.00 C ATOM 719 O LYS A 52 -0.126 3.736 -4.420 1.00 0.00 O ATOM 720 CB LYS A 52 0.600 5.668 -6.676 1.00 0.00 C ATOM 721 CG LYS A 52 0.385 6.548 -7.896 1.00 0.00 C ATOM 722 CD LYS A 52 1.029 7.913 -7.737 1.00 0.00 C ATOM 723 CE LYS A 52 0.621 8.846 -8.868 1.00 0.00 C ATOM 724 NZ LYS A 52 0.863 8.239 -10.204 1.00 0.00 N ATOM 0 H LYS A 52 -1.935 5.158 -5.753 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.032 3.917 -7.673 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.356 6.233 -5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.654 5.398 -6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.797 6.054 -8.776 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.684 6.670 -8.070 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.738 8.347 -6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.114 7.807 -7.722 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.435 9.096 -8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.178 9.779 -8.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.784 8.972 -10.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.817 7.825 -10.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.158 7.495 -10.380 1.00 0.00 H new ATOM 738 N TRP A 53 0.614 2.287 -5.966 1.00 0.00 N ATOM 739 CA TRP A 53 0.922 1.257 -4.998 1.00 0.00 C ATOM 740 C TRP A 53 2.333 0.704 -5.118 1.00 0.00 C ATOM 741 O TRP A 53 3.054 0.959 -6.087 1.00 0.00 O ATOM 742 CB TRP A 53 -0.079 0.125 -5.174 1.00 0.00 C ATOM 743 CG TRP A 53 0.051 -0.583 -6.475 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.188 -0.109 -7.730 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.479 -1.909 -6.620 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.061 -1.098 -8.651 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.476 -2.221 -7.987 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.860 -2.853 -5.698 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.852 -3.474 -8.453 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.241 -4.101 -6.146 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.231 -4.404 -7.520 1.00 0.00 C ATOM 0 H TRP A 53 0.815 2.034 -6.933 1.00 0.00 H new ATOM 0 HA TRP A 53 0.856 1.710 -4.009 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.050 -0.593 -4.364 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.089 0.526 -5.087 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.522 0.891 -7.965 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.046 -1.010 -9.662 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.861 -2.623 -4.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.846 -3.706 -9.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.550 -4.853 -5.435 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.528 -5.390 -7.846 1.00 0.00 H new ATOM 762 N GLY A 54 2.679 -0.075 -4.107 1.00 0.00 N ATOM 763 CA GLY A 54 3.965 -0.732 -4.012 1.00 0.00 C ATOM 764 C GLY A 54 3.894 -1.854 -3.001 1.00 0.00 C ATOM 765 O GLY A 54 3.256 -1.701 -1.973 1.00 0.00 O ATOM 0 H GLY A 54 2.062 -0.270 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.255 -1.126 -4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.730 -0.013 -3.718 1.00 0.00 H new ATOM 769 N PHE A 55 4.535 -2.972 -3.283 1.00 0.00 N ATOM 770 CA PHE A 55 4.539 -4.111 -2.383 1.00 0.00 C ATOM 771 C PHE A 55 5.118 -3.738 -1.023 1.00 0.00 C ATOM 772 O PHE A 55 5.907 -2.798 -0.903 1.00 0.00 O ATOM 773 CB PHE A 55 5.328 -5.270 -2.995 1.00 0.00 C ATOM 774 CG PHE A 55 4.604 -5.993 -4.099 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.251 -6.263 -3.994 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.281 -6.432 -5.228 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.582 -6.955 -4.986 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.616 -7.119 -6.227 1.00 0.00 C ATOM 779 CZ PHE A 55 3.268 -7.383 -6.105 1.00 0.00 C ATOM 0 H PHE A 55 5.067 -3.117 -4.141 1.00 0.00 H new ATOM 0 HA PHE A 55 3.506 -4.425 -2.235 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.272 -4.887 -3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.573 -5.983 -2.208 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.709 -5.927 -3.122 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.338 -6.235 -5.327 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.526 -7.160 -4.886 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.153 -7.449 -7.104 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.750 -7.924 -6.883 1.00 0.00 H new ATOM 789 N CYS A 56 4.709 -4.478 -0.001 1.00 0.00 N ATOM 790 CA CYS A 56 5.168 -4.236 1.357 1.00 0.00 C ATOM 791 C CYS A 56 6.658 -4.561 1.470 1.00 0.00 C ATOM 792 O CYS A 56 7.139 -5.500 0.837 1.00 0.00 O ATOM 793 CB CYS A 56 4.356 -5.094 2.340 1.00 0.00 C ATOM 794 SG CYS A 56 4.450 -4.559 4.085 1.00 0.00 S ATOM 0 H CYS A 56 4.055 -5.256 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 56 5.022 -3.185 1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.311 -5.087 2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.702 -6.125 2.272 1.00 0.00 H new