USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=33 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 66 SER OG : rot 160:sc= -1.22 USER MOD Set 1.2: A 78 SER OG : rot 46:sc= 0.986 USER MOD Set 2.1: A 67 THR OG1 : rot 180:sc= -0.751 USER MOD Set 2.2: A 79 SER OG : rot -97:sc= 0.652 USER MOD Set 3.1: A 52 THR OG1 : rot 93:sc= 0.287 USER MOD Set 3.2: A 53 ASN : amide:sc= 0 X(o=0.56,f=0.56) USER MOD Set 3.3: A 64 THR OG1 : rot 180:sc= 0.269 USER MOD Set 4.1: A 49 GLN : amide:sc= -2.64 K(o=-2.3,f=-4.3!) USER MOD Set 4.2: A 61 ASN :FLIP amide:sc= 0.375 F(o=-4.3,f=-2.3) USER MOD Set 5.1: A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 5.2: A 38 THR OG1 : rot 180:sc= 0 USER MOD Set 6.1: A 20 ASN :FLIP amide:sc= -2.76! F(o=-5,f=-4.4!) USER MOD Set 6.2: A 32 HIS :FLIP no HD1:sc= -0.15 F(o=-5,f=-4.4) USER MOD Set 6.3: A 35 LYS NZ :NH3+ -149:sc= -1.52 (180deg=-1.82) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0616 USER MOD Single : A 10 SER OG : rot 43:sc= 0.542 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -170:sc= -1.98 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc= -1.36 F(o=-3.2!,f=-1.4) USER MOD Single : A 26 THR OG1 : rot 180:sc= -1.66! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -5.86! C(o=-5.9!,f=-7.7!) USER MOD Single : A 30 SER OG : rot -80:sc= 1.55 USER MOD Single : A 31 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.075) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 144:sc= -3.23! USER MOD Single : A 43 THR OG1 : rot 54:sc= 1.14 USER MOD Single : A 46 ASN : amide:sc= -2.74 X(o=-2.7,f=-3!) USER MOD Single : A 47 THR OG1 : rot -47:sc= 0.122 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.891 USER MOD Single : A 54 SER OG : rot 176:sc= -1.01 USER MOD Single : A 55 LYS NZ :NH3+ 161:sc= -0.0392 (180deg=-0.4) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 ASN :FLIP amide:sc= 0.465 F(o=-0.082,f=0.47) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0523) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 57:sc= -1.44! USER MOD Single : A 77 ASN : amide:sc= -0.0115 X(o=-0.011,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -4.702 16.413 -8.236 1.00 0.00 N ATOM 81 CA CYS A 8 -3.876 16.549 -7.041 1.00 0.00 C ATOM 82 C CYS A 8 -2.851 17.664 -7.216 1.00 0.00 C ATOM 83 O CYS A 8 -1.816 17.476 -7.857 1.00 0.00 O ATOM 84 CB CYS A 8 -3.163 15.228 -6.733 1.00 0.00 C ATOM 85 SG CYS A 8 -4.167 13.745 -7.066 1.00 0.00 S ATOM 0 HA CYS A 8 -4.528 16.804 -6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.249 15.175 -7.324 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.865 15.224 -5.684 1.00 0.00 H new ATOM 90 N THR A 9 -3.145 18.828 -6.644 1.00 0.00 N ATOM 91 CA THR A 9 -2.250 19.975 -6.738 1.00 0.00 C ATOM 92 C THR A 9 -0.872 19.640 -6.179 1.00 0.00 C ATOM 93 O THR A 9 0.102 19.527 -6.925 1.00 0.00 O ATOM 94 CB THR A 9 -2.840 21.170 -5.989 1.00 0.00 C ATOM 95 OG1 THR A 9 -2.952 20.891 -4.605 1.00 0.00 O ATOM 96 CG2 THR A 9 -4.211 21.572 -6.489 1.00 0.00 C ATOM 0 H THR A 9 -3.997 19.001 -6.110 1.00 0.00 H new ATOM 0 HA THR A 9 -2.140 20.232 -7.792 1.00 0.00 H new ATOM 0 HB THR A 9 -2.149 21.993 -6.170 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.330 21.669 -4.144 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.572 22.426 -5.915 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.149 21.843 -7.543 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.901 20.737 -6.370 1.00 0.00 H new ATOM 104 N SER A 10 -0.795 19.482 -4.861 1.00 0.00 N ATOM 105 CA SER A 10 0.467 19.159 -4.205 1.00 0.00 C ATOM 106 C SER A 10 0.228 18.634 -2.792 1.00 0.00 C ATOM 107 O SER A 10 0.494 19.324 -1.807 1.00 0.00 O ATOM 108 CB SER A 10 1.371 20.392 -4.160 1.00 0.00 C ATOM 109 OG SER A 10 2.272 20.404 -5.254 1.00 0.00 O ATOM 0 H SER A 10 -1.590 19.572 -4.228 1.00 0.00 H new ATOM 0 HA SER A 10 0.960 18.377 -4.783 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.761 21.295 -4.177 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.930 20.403 -3.224 1.00 0.00 H new ATOM 0 HG SER A 10 1.799 20.139 -6.070 1.00 0.00 H new ATOM 115 N CYS A 11 -0.276 17.408 -2.701 1.00 0.00 N ATOM 116 CA CYS A 11 -0.550 16.786 -1.410 1.00 0.00 C ATOM 117 C CYS A 11 -0.339 15.278 -1.482 1.00 0.00 C ATOM 118 O CYS A 11 -0.830 14.615 -2.396 1.00 0.00 O ATOM 119 CB CYS A 11 -1.981 17.094 -0.966 1.00 0.00 C ATOM 120 SG CYS A 11 -2.112 18.496 0.191 1.00 0.00 S ATOM 0 H CYS A 11 -0.503 16.825 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 11 0.145 17.198 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.586 17.306 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.403 16.207 -0.495 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.359 18.682 0.508 1.00 0.00 H new ATOM 125 N THR A 12 0.399 14.740 -0.516 1.00 0.00 N ATOM 126 CA THR A 12 0.679 13.309 -0.477 1.00 0.00 C ATOM 127 C THR A 12 0.065 12.648 0.753 1.00 0.00 C ATOM 128 O THR A 12 -0.118 11.433 0.780 1.00 0.00 O ATOM 129 CB THR A 12 2.189 13.066 -0.497 1.00 0.00 C ATOM 130 OG1 THR A 12 2.482 11.705 -0.237 1.00 0.00 O ATOM 131 CG2 THR A 12 2.943 13.899 0.517 1.00 0.00 C ATOM 0 H THR A 12 0.813 15.272 0.249 1.00 0.00 H new ATOM 0 HA THR A 12 0.226 12.860 -1.361 1.00 0.00 H new ATOM 0 HB THR A 12 2.514 13.356 -1.496 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.446 11.599 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.008 13.678 0.450 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.778 14.957 0.313 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.586 13.663 1.519 1.00 0.00 H new ATOM 139 N GLY A 13 -0.250 13.447 1.773 1.00 0.00 N ATOM 140 CA GLY A 13 -0.838 12.910 2.994 1.00 0.00 C ATOM 141 C GLY A 13 -1.804 11.767 2.740 1.00 0.00 C ATOM 142 O GLY A 13 -1.503 10.613 3.048 1.00 0.00 O ATOM 0 H GLY A 13 -0.109 14.457 1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.041 12.564 3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.361 13.709 3.520 1.00 0.00 H new ATOM 146 N ALA A 14 -2.962 12.083 2.172 1.00 0.00 N ATOM 147 CA ALA A 14 -3.966 11.070 1.873 1.00 0.00 C ATOM 148 C ALA A 14 -4.542 11.268 0.474 1.00 0.00 C ATOM 149 O ALA A 14 -5.006 12.355 0.132 1.00 0.00 O ATOM 150 CB ALA A 14 -5.075 11.101 2.914 1.00 0.00 C ATOM 0 H ALA A 14 -3.228 13.032 1.910 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.484 10.093 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.818 10.339 2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.654 10.904 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.549 12.083 2.912 1.00 0.00 H new ATOM 156 N CYS A 15 -4.512 10.210 -0.330 1.00 0.00 N ATOM 157 CA CYS A 15 -5.035 10.270 -1.691 1.00 0.00 C ATOM 158 C CYS A 15 -6.535 9.995 -1.704 1.00 0.00 C ATOM 159 O CYS A 15 -6.978 8.920 -2.109 1.00 0.00 O ATOM 160 CB CYS A 15 -4.305 9.263 -2.585 1.00 0.00 C ATOM 161 SG CYS A 15 -3.872 9.903 -4.234 1.00 0.00 S ATOM 0 H CYS A 15 -4.132 9.302 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.865 11.274 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.393 8.942 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.932 8.379 -2.704 1.00 0.00 H new ATOM 166 N THR A 16 -7.313 10.974 -1.254 1.00 0.00 N ATOM 167 CA THR A 16 -8.764 10.840 -1.209 1.00 0.00 C ATOM 168 C THR A 16 -9.411 11.545 -2.396 1.00 0.00 C ATOM 169 O THR A 16 -9.231 12.747 -2.590 1.00 0.00 O ATOM 170 CB THR A 16 -9.308 11.414 0.100 1.00 0.00 C ATOM 171 OG1 THR A 16 -8.597 10.893 1.209 1.00 0.00 O ATOM 172 CG2 THR A 16 -10.777 11.120 0.317 1.00 0.00 C ATOM 0 H THR A 16 -6.962 11.870 -0.915 1.00 0.00 H new ATOM 0 HA THR A 16 -9.010 9.779 -1.262 1.00 0.00 H new ATOM 0 HB THR A 16 -9.178 12.493 0.019 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.958 11.273 2.037 1.00 0.00 H new ATOM 0 HG21 THR A 16 -11.099 11.555 1.263 1.00 0.00 H new ATOM 0 HG22 THR A 16 -11.359 11.552 -0.498 1.00 0.00 H new ATOM 0 HG23 THR A 16 -10.932 10.041 0.342 1.00 0.00 H new ATOM 180 N GLY A 17 -10.164 10.790 -3.188 1.00 0.00 N ATOM 181 CA GLY A 17 -10.826 11.361 -4.347 1.00 0.00 C ATOM 182 C GLY A 17 -9.859 12.060 -5.285 1.00 0.00 C ATOM 183 O GLY A 17 -10.129 13.165 -5.753 1.00 0.00 O ATOM 0 H GLY A 17 -10.328 9.793 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.346 10.572 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.583 12.072 -4.015 1.00 0.00 H new ATOM 187 N CYS A 18 -8.731 11.413 -5.559 1.00 0.00 N ATOM 188 CA CYS A 18 -7.719 11.978 -6.448 1.00 0.00 C ATOM 189 C CYS A 18 -7.393 11.009 -7.581 1.00 0.00 C ATOM 190 O CYS A 18 -7.023 9.860 -7.340 1.00 0.00 O ATOM 191 CB CYS A 18 -6.449 12.317 -5.663 1.00 0.00 C ATOM 192 SG CYS A 18 -5.834 14.011 -5.938 1.00 0.00 S ATOM 0 H CYS A 18 -8.493 10.497 -5.179 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.120 12.894 -6.882 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.645 12.181 -4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.666 11.609 -5.936 1.00 0.00 H new ATOM 197 N GLY A 19 -7.537 11.480 -8.816 1.00 0.00 N ATOM 198 CA GLY A 19 -7.257 10.641 -9.969 1.00 0.00 C ATOM 199 C GLY A 19 -5.862 10.045 -9.937 1.00 0.00 C ATOM 200 O GLY A 19 -5.639 8.946 -10.439 1.00 0.00 O ATOM 0 H GLY A 19 -7.842 12.427 -9.040 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.990 9.836 -10.013 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.375 11.230 -10.879 1.00 0.00 H new ATOM 204 N ASN A 20 -4.920 10.775 -9.346 1.00 0.00 N ATOM 205 CA ASN A 20 -3.541 10.311 -9.255 1.00 0.00 C ATOM 206 C ASN A 20 -3.021 10.425 -7.825 1.00 0.00 C ATOM 207 O ASN A 20 -3.697 10.960 -6.949 1.00 0.00 O ATOM 208 CB ASN A 20 -2.649 11.119 -10.199 1.00 0.00 C ATOM 209 CG ASN A 20 -1.445 10.332 -10.674 1.00 0.00 C ATOM 210 OD1 ASN A 20 -1.565 9.713 -11.842 1.00 0.00 O flip ATOM 211 ND2 ASN A 20 -0.416 10.281 -9.999 1.00 0.00 N flip ATOM 0 H ASN A 20 -5.087 11.688 -8.924 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.516 9.262 -9.548 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.234 11.438 -11.062 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.311 12.022 -9.691 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.367 10.772 -9.106 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.387 9.748 -10.333 1.00 0.00 H new ATOM 218 N CYS A 21 -1.814 9.918 -7.594 1.00 0.00 N ATOM 219 CA CYS A 21 -1.206 9.970 -6.270 1.00 0.00 C ATOM 220 C CYS A 21 0.290 10.269 -6.370 1.00 0.00 C ATOM 221 O CYS A 21 1.001 9.645 -7.157 1.00 0.00 O ATOM 222 CB CYS A 21 -1.429 8.652 -5.528 1.00 0.00 C ATOM 223 SG CYS A 21 -3.182 8.266 -5.218 1.00 0.00 S ATOM 0 H CYS A 21 -1.239 9.467 -8.306 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.682 10.775 -5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.986 7.841 -6.106 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.901 8.689 -4.575 1.00 0.00 H new ATOM 228 N PRO A 22 0.792 11.228 -5.571 1.00 0.00 N ATOM 229 CA PRO A 22 2.209 11.590 -5.586 1.00 0.00 C ATOM 230 C PRO A 22 3.078 10.559 -4.861 1.00 0.00 C ATOM 231 O PRO A 22 3.705 9.711 -5.497 1.00 0.00 O ATOM 232 CB PRO A 22 2.239 12.947 -4.878 1.00 0.00 C ATOM 233 CG PRO A 22 1.029 12.974 -4.002 1.00 0.00 C ATOM 234 CD PRO A 22 0.020 12.025 -4.597 1.00 0.00 C ATOM 0 HA PRO A 22 2.616 11.627 -6.596 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.150 13.062 -4.291 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.219 13.765 -5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.284 12.675 -2.985 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.620 13.983 -3.944 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.428 11.391 -3.832 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.794 12.564 -5.082 1.00 0.00 H new ATOM 242 N ASN A 23 3.106 10.624 -3.531 1.00 0.00 N ATOM 243 CA ASN A 23 3.888 9.682 -2.731 1.00 0.00 C ATOM 244 C ASN A 23 3.124 9.294 -1.469 1.00 0.00 C ATOM 245 O ASN A 23 3.717 8.879 -0.474 1.00 0.00 O ATOM 246 CB ASN A 23 5.246 10.282 -2.345 1.00 0.00 C ATOM 247 CG ASN A 23 5.764 11.277 -3.364 1.00 0.00 C ATOM 248 OD1 ASN A 23 5.132 12.441 -3.420 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 6.718 11.002 -4.091 1.00 0.00 N flip ATOM 0 H ASN A 23 2.597 11.319 -2.985 1.00 0.00 H new ATOM 0 HA ASN A 23 4.059 8.792 -3.337 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.158 10.775 -1.377 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.973 9.478 -2.228 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.174 10.093 -4.012 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.053 11.683 -4.772 1.00 0.00 H new ATOM 256 N ALA A 24 1.804 9.441 -1.519 1.00 0.00 N ATOM 257 CA ALA A 24 0.946 9.119 -0.384 1.00 0.00 C ATOM 258 C ALA A 24 1.240 7.729 0.172 1.00 0.00 C ATOM 259 O ALA A 24 1.719 6.849 -0.542 1.00 0.00 O ATOM 260 CB ALA A 24 -0.517 9.232 -0.786 1.00 0.00 C ATOM 0 H ALA A 24 1.303 9.783 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 24 1.157 9.838 0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.149 8.990 0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.726 10.250 -1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.725 8.538 -1.600 1.00 0.00 H new ATOM 266 N VAL A 25 0.949 7.545 1.457 1.00 0.00 N ATOM 267 CA VAL A 25 1.180 6.267 2.120 1.00 0.00 C ATOM 268 C VAL A 25 -0.121 5.484 2.283 1.00 0.00 C ATOM 269 O VAL A 25 -0.112 4.254 2.322 1.00 0.00 O ATOM 270 CB VAL A 25 1.829 6.464 3.504 1.00 0.00 C ATOM 271 CG1 VAL A 25 0.921 7.280 4.414 1.00 0.00 C ATOM 272 CG2 VAL A 25 2.162 5.121 4.137 1.00 0.00 C ATOM 0 H VAL A 25 0.552 8.266 2.060 1.00 0.00 H new ATOM 0 HA VAL A 25 1.860 5.699 1.485 1.00 0.00 H new ATOM 0 HB VAL A 25 2.759 7.017 3.369 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.399 7.407 5.386 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.742 8.258 3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.028 6.760 4.542 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.619 5.282 5.113 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.249 4.538 4.256 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.857 4.579 3.496 1.00 0.00 H new ATOM 282 N THR A 26 -1.238 6.199 2.375 1.00 0.00 N ATOM 283 CA THR A 26 -2.540 5.562 2.532 1.00 0.00 C ATOM 284 C THR A 26 -3.624 6.358 1.815 1.00 0.00 C ATOM 285 O THR A 26 -3.623 7.589 1.844 1.00 0.00 O ATOM 286 CB THR A 26 -2.890 5.421 4.015 1.00 0.00 C ATOM 287 OG1 THR A 26 -1.724 5.495 4.816 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.591 4.121 4.343 1.00 0.00 C ATOM 0 H THR A 26 -1.267 7.218 2.344 1.00 0.00 H new ATOM 0 HA THR A 26 -2.486 4.570 2.084 1.00 0.00 H new ATOM 0 HB THR A 26 -3.569 6.246 4.231 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.970 5.404 5.760 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.811 4.085 5.410 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.521 4.057 3.779 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.947 3.283 4.077 1.00 0.00 H new ATOM 296 N CYS A 27 -4.545 5.650 1.170 1.00 0.00 N ATOM 297 CA CYS A 27 -5.630 6.301 0.445 1.00 0.00 C ATOM 298 C CYS A 27 -6.919 5.491 0.522 1.00 0.00 C ATOM 299 O CYS A 27 -6.901 4.262 0.460 1.00 0.00 O ATOM 300 CB CYS A 27 -5.244 6.504 -1.021 1.00 0.00 C ATOM 301 SG CYS A 27 -4.403 5.076 -1.778 1.00 0.00 S ATOM 0 H CYS A 27 -4.562 4.631 1.134 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.803 7.269 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.144 6.727 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.594 7.376 -1.096 1.00 0.00 H new ATOM 306 N THR A 28 -8.038 6.197 0.637 1.00 0.00 N ATOM 307 CA THR A 28 -9.346 5.558 0.700 1.00 0.00 C ATOM 308 C THR A 28 -9.993 5.581 -0.679 1.00 0.00 C ATOM 309 O THR A 28 -10.615 6.571 -1.063 1.00 0.00 O ATOM 310 CB THR A 28 -10.240 6.277 1.710 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.503 6.637 2.865 1.00 0.00 O ATOM 312 CG2 THR A 28 -11.423 5.448 2.161 1.00 0.00 C ATOM 0 H THR A 28 -8.065 7.215 0.689 1.00 0.00 H new ATOM 0 HA THR A 28 -9.221 4.524 1.022 1.00 0.00 H new ATOM 0 HB THR A 28 -10.613 7.158 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.092 7.097 3.499 1.00 0.00 H new ATOM 0 HG21 THR A 28 -12.015 6.018 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 28 -12.040 5.196 1.299 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.067 4.532 2.633 1.00 0.00 H new ATOM 320 N ASN A 29 -9.820 4.497 -1.432 1.00 0.00 N ATOM 321 CA ASN A 29 -10.353 4.398 -2.763 1.00 0.00 C ATOM 322 C ASN A 29 -9.501 5.237 -3.704 1.00 0.00 C ATOM 323 O ASN A 29 -8.299 5.404 -3.489 1.00 0.00 O ATOM 324 CB ASN A 29 -11.824 4.845 -2.795 1.00 0.00 C ATOM 325 CG ASN A 29 -12.622 4.304 -1.624 1.00 0.00 C ATOM 326 OD1 ASN A 29 -13.060 3.154 -1.636 1.00 0.00 O ATOM 327 ND2 ASN A 29 -12.816 5.134 -0.607 1.00 0.00 N ATOM 0 H ASN A 29 -9.306 3.671 -1.126 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.324 3.359 -3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.869 5.934 -2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.281 4.512 -3.727 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.347 4.827 0.208 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.434 6.079 -0.640 1.00 0.00 H new ATOM 334 N SER A 30 -10.131 5.759 -4.733 1.00 0.00 N ATOM 335 CA SER A 30 -9.458 6.597 -5.728 1.00 0.00 C ATOM 336 C SER A 30 -8.729 5.743 -6.764 1.00 0.00 C ATOM 337 O SER A 30 -9.052 4.571 -6.953 1.00 0.00 O ATOM 338 CB SER A 30 -8.472 7.555 -5.043 1.00 0.00 C ATOM 339 OG SER A 30 -8.583 8.864 -5.573 1.00 0.00 O ATOM 0 H SER A 30 -11.125 5.620 -4.913 1.00 0.00 H new ATOM 0 HA SER A 30 -10.219 7.182 -6.244 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.666 7.576 -3.971 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.453 7.190 -5.176 1.00 0.00 H new ATOM 0 HG SER A 30 -8.092 8.917 -6.420 1.00 0.00 H new ATOM 345 N GLN A 31 -7.753 6.340 -7.444 1.00 0.00 N ATOM 346 CA GLN A 31 -6.987 5.630 -8.462 1.00 0.00 C ATOM 347 C GLN A 31 -5.511 6.014 -8.401 1.00 0.00 C ATOM 348 O GLN A 31 -5.147 7.027 -7.804 1.00 0.00 O ATOM 349 CB GLN A 31 -7.545 5.924 -9.856 1.00 0.00 C ATOM 350 CG GLN A 31 -8.078 7.339 -10.019 1.00 0.00 C ATOM 351 CD GLN A 31 -9.593 7.392 -10.054 1.00 0.00 C ATOM 352 OE1 GLN A 31 -10.214 8.182 -9.343 1.00 0.00 O ATOM 353 NE2 GLN A 31 -10.196 6.546 -10.881 1.00 0.00 N ATOM 0 H GLN A 31 -7.475 7.312 -7.308 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.076 4.562 -8.263 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.761 5.754 -10.594 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.346 5.217 -10.073 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.716 7.957 -9.197 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.682 7.769 -10.939 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.641 5.908 -11.452 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.214 6.534 -10.945 1.00 0.00 H new ATOM 362 N HIS A 32 -4.668 5.205 -9.033 1.00 0.00 N ATOM 363 CA HIS A 32 -3.232 5.462 -9.065 1.00 0.00 C ATOM 364 C HIS A 32 -2.616 5.383 -7.671 1.00 0.00 C ATOM 365 O HIS A 32 -1.712 6.150 -7.340 1.00 0.00 O ATOM 366 CB HIS A 32 -2.955 6.837 -9.676 1.00 0.00 C ATOM 367 CG HIS A 32 -1.720 6.880 -10.518 1.00 0.00 C ATOM 368 ND1 HIS A 32 -1.563 6.850 -11.863 1.00 0.00 N flip ATOM 369 CD2 HIS A 32 -0.450 6.967 -9.988 1.00 0.00 C flip ATOM 370 CE1 HIS A 32 -0.215 6.919 -12.117 1.00 0.00 C flip ATOM 371 NE2 HIS A 32 0.434 6.990 -10.969 1.00 0.00 N flip ATOM 0 H HIS A 32 -4.955 4.363 -9.532 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.772 4.690 -9.682 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.810 7.134 -10.284 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.864 7.570 -8.874 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.215 7.010 -8.935 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.240 6.916 -13.096 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.446 7.052 -10.859 1.00 0.00 H new ATOM 380 N CYS A 33 -3.098 4.447 -6.860 1.00 0.00 N ATOM 381 CA CYS A 33 -2.580 4.270 -5.507 1.00 0.00 C ATOM 382 C CYS A 33 -1.578 3.120 -5.468 1.00 0.00 C ATOM 383 O CYS A 33 -1.489 2.390 -4.480 1.00 0.00 O ATOM 384 CB CYS A 33 -3.725 3.998 -4.531 1.00 0.00 C ATOM 385 SG CYS A 33 -4.420 5.498 -3.764 1.00 0.00 S ATOM 0 H CYS A 33 -3.845 3.800 -7.115 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.074 5.188 -5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.520 3.471 -5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.368 3.333 -3.745 1.00 0.00 H new ATOM 390 N VAL A 34 -0.835 2.961 -6.558 1.00 0.00 N ATOM 391 CA VAL A 34 0.156 1.896 -6.672 1.00 0.00 C ATOM 392 C VAL A 34 1.146 1.915 -5.515 1.00 0.00 C ATOM 393 O VAL A 34 1.539 0.867 -5.002 1.00 0.00 O ATOM 394 CB VAL A 34 0.943 2.012 -7.992 1.00 0.00 C ATOM 395 CG1 VAL A 34 1.782 3.284 -8.008 1.00 0.00 C ATOM 396 CG2 VAL A 34 1.817 0.786 -8.201 1.00 0.00 C ATOM 0 H VAL A 34 -0.901 3.560 -7.381 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.397 0.957 -6.651 1.00 0.00 H new ATOM 0 HB VAL A 34 0.229 2.067 -8.814 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.330 3.347 -8.948 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.129 4.152 -7.909 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.488 3.265 -7.178 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.365 0.885 -9.138 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.523 0.697 -7.375 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.190 -0.105 -8.240 1.00 0.00 H new ATOM 406 N LYS A 35 1.560 3.111 -5.120 1.00 0.00 N ATOM 407 CA LYS A 35 2.520 3.264 -4.039 1.00 0.00 C ATOM 408 C LYS A 35 1.823 3.571 -2.716 1.00 0.00 C ATOM 409 O LYS A 35 2.358 4.291 -1.873 1.00 0.00 O ATOM 410 CB LYS A 35 3.524 4.365 -4.390 1.00 0.00 C ATOM 411 CG LYS A 35 2.985 5.776 -4.210 1.00 0.00 C ATOM 412 CD LYS A 35 3.487 6.710 -5.303 1.00 0.00 C ATOM 413 CE LYS A 35 2.342 7.261 -6.138 1.00 0.00 C ATOM 414 NZ LYS A 35 1.811 6.247 -7.090 1.00 0.00 N ATOM 0 H LYS A 35 1.245 3.989 -5.533 1.00 0.00 H new ATOM 0 HA LYS A 35 3.053 2.321 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.411 4.244 -3.769 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.840 4.237 -5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.895 5.754 -4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.286 6.160 -3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.039 7.535 -4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.184 6.175 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.540 7.595 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.685 8.135 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.455 6.724 -7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.570 5.587 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.036 5.720 -6.639 1.00 0.00 H new ATOM 428 N ALA A 36 0.630 3.014 -2.538 1.00 0.00 N ATOM 429 CA ALA A 36 -0.136 3.222 -1.315 1.00 0.00 C ATOM 430 C ALA A 36 -0.126 1.970 -0.444 1.00 0.00 C ATOM 431 O ALA A 36 -0.329 0.859 -0.934 1.00 0.00 O ATOM 432 CB ALA A 36 -1.567 3.623 -1.648 1.00 0.00 C ATOM 0 H ALA A 36 0.173 2.415 -3.225 1.00 0.00 H new ATOM 0 HA ALA A 36 0.334 4.030 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.127 3.775 -0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.561 4.548 -2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.039 2.834 -2.233 1.00 0.00 H new ATOM 438 N ASN A 37 0.113 2.155 0.851 1.00 0.00 N ATOM 439 CA ASN A 37 0.148 1.037 1.789 1.00 0.00 C ATOM 440 C ASN A 37 -1.198 0.324 1.834 1.00 0.00 C ATOM 441 O ASN A 37 -1.268 -0.901 1.730 1.00 0.00 O ATOM 442 CB ASN A 37 0.526 1.529 3.188 1.00 0.00 C ATOM 443 CG ASN A 37 1.197 0.451 4.018 1.00 0.00 C ATOM 444 OD1 ASN A 37 2.423 0.350 4.051 1.00 0.00 O ATOM 445 ND2 ASN A 37 0.392 -0.360 4.694 1.00 0.00 N ATOM 0 H ASN A 37 0.285 3.067 1.274 1.00 0.00 H new ATOM 0 HA ASN A 37 0.902 0.329 1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.195 2.385 3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.370 1.875 3.703 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.785 -1.104 5.271 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.619 -0.239 4.637 1.00 0.00 H new ATOM 452 N THR A 38 -2.267 1.101 1.986 1.00 0.00 N ATOM 453 CA THR A 38 -3.613 0.546 2.040 1.00 0.00 C ATOM 454 C THR A 38 -4.543 1.293 1.092 1.00 0.00 C ATOM 455 O THR A 38 -4.654 2.518 1.153 1.00 0.00 O ATOM 456 CB THR A 38 -4.159 0.612 3.468 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.104 0.569 4.410 1.00 0.00 O ATOM 458 CG2 THR A 38 -5.112 -0.517 3.796 1.00 0.00 C ATOM 0 H THR A 38 -2.226 2.116 2.074 1.00 0.00 H new ATOM 0 HA THR A 38 -3.564 -0.497 1.727 1.00 0.00 H new ATOM 0 HB THR A 38 -4.703 1.555 3.526 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.473 0.614 5.317 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.462 -0.411 4.823 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.964 -0.483 3.117 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.597 -1.471 3.685 1.00 0.00 H new ATOM 466 N CYS A 39 -5.207 0.550 0.213 1.00 0.00 N ATOM 467 CA CYS A 39 -6.124 1.146 -0.752 1.00 0.00 C ATOM 468 C CYS A 39 -7.414 0.338 -0.854 1.00 0.00 C ATOM 469 O CYS A 39 -7.488 -0.644 -1.592 1.00 0.00 O ATOM 470 CB CYS A 39 -5.464 1.253 -2.132 1.00 0.00 C ATOM 471 SG CYS A 39 -4.150 0.031 -2.443 1.00 0.00 S ATOM 0 H CYS A 39 -5.128 -0.465 0.149 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.370 2.148 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.233 1.143 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.045 2.253 -2.243 1.00 0.00 H new ATOM 476 N THR A 40 -8.432 0.763 -0.112 1.00 0.00 N ATOM 477 CA THR A 40 -9.723 0.085 -0.122 1.00 0.00 C ATOM 478 C THR A 40 -10.652 0.715 -1.155 1.00 0.00 C ATOM 479 O THR A 40 -11.012 1.886 -1.042 1.00 0.00 O ATOM 480 CB THR A 40 -10.365 0.145 1.265 1.00 0.00 C ATOM 481 OG1 THR A 40 -9.430 -0.214 2.267 1.00 0.00 O ATOM 482 CG2 THR A 40 -11.565 -0.766 1.408 1.00 0.00 C ATOM 0 H THR A 40 -8.387 1.575 0.504 1.00 0.00 H new ATOM 0 HA THR A 40 -9.560 -0.959 -0.391 1.00 0.00 H new ATOM 0 HB THR A 40 -10.696 1.177 1.386 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.859 -0.168 3.147 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.973 -0.675 2.415 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.326 -0.482 0.681 1.00 0.00 H new ATOM 0 HG23 THR A 40 -11.262 -1.798 1.231 1.00 0.00 H new ATOM 490 N GLY A 41 -11.030 -0.064 -2.163 1.00 0.00 N ATOM 491 CA GLY A 41 -11.906 0.449 -3.200 1.00 0.00 C ATOM 492 C GLY A 41 -11.189 1.392 -4.127 1.00 0.00 C ATOM 493 O GLY A 41 -11.648 2.508 -4.361 1.00 0.00 O ATOM 0 H GLY A 41 -10.747 -1.037 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.315 -0.383 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.750 0.964 -2.740 1.00 0.00 H new ATOM 497 N SER A 42 -10.064 0.951 -4.662 1.00 0.00 N ATOM 498 CA SER A 42 -9.291 1.774 -5.563 1.00 0.00 C ATOM 499 C SER A 42 -8.853 0.929 -6.733 1.00 0.00 C ATOM 500 O SER A 42 -9.214 -0.234 -6.806 1.00 0.00 O ATOM 501 CB SER A 42 -8.070 2.348 -4.836 1.00 0.00 C ATOM 502 OG SER A 42 -7.822 3.689 -5.212 1.00 0.00 O ATOM 0 H SER A 42 -9.669 0.027 -4.486 1.00 0.00 H new ATOM 0 HA SER A 42 -9.899 2.606 -5.918 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.229 2.295 -3.759 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.194 1.739 -5.059 1.00 0.00 H new ATOM 0 HG SER A 42 -7.496 4.191 -4.436 1.00 0.00 H new ATOM 508 N THR A 43 -8.081 1.496 -7.641 1.00 0.00 N ATOM 509 CA THR A 43 -7.616 0.735 -8.787 1.00 0.00 C ATOM 510 C THR A 43 -6.189 1.076 -9.143 1.00 0.00 C ATOM 511 O THR A 43 -5.908 1.880 -10.031 1.00 0.00 O ATOM 512 CB THR A 43 -8.535 0.883 -9.966 1.00 0.00 C ATOM 513 OG1 THR A 43 -8.232 2.040 -10.725 1.00 0.00 O ATOM 514 CG2 THR A 43 -9.989 0.939 -9.563 1.00 0.00 C ATOM 0 H THR A 43 -7.766 2.466 -7.610 1.00 0.00 H new ATOM 0 HA THR A 43 -7.632 -0.316 -8.500 1.00 0.00 H new ATOM 0 HB THR A 43 -8.373 -0.007 -10.574 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.284 2.031 -10.971 1.00 0.00 H new ATOM 0 HG21 THR A 43 -10.609 1.046 -10.453 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.258 0.020 -9.042 1.00 0.00 H new ATOM 0 HG23 THR A 43 -10.151 1.791 -8.903 1.00 0.00 H new ATOM 522 N ASP A 44 -5.312 0.438 -8.406 1.00 0.00 N ATOM 523 CA ASP A 44 -3.861 0.593 -8.531 1.00 0.00 C ATOM 524 C ASP A 44 -3.205 0.339 -7.177 1.00 0.00 C ATOM 525 O ASP A 44 -3.157 1.228 -6.331 1.00 0.00 O ATOM 526 CB ASP A 44 -3.484 1.994 -9.028 1.00 0.00 C ATOM 527 CG ASP A 44 -3.236 2.028 -10.523 1.00 0.00 C ATOM 528 OD1 ASP A 44 -3.842 1.209 -11.244 1.00 0.00 O ATOM 529 OD2 ASP A 44 -2.436 2.875 -10.974 1.00 0.00 O ATOM 0 H ASP A 44 -5.583 -0.224 -7.679 1.00 0.00 H new ATOM 0 HA ASP A 44 -3.505 -0.131 -9.264 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.283 2.692 -8.779 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.589 2.334 -8.506 1.00 0.00 H new ATOM 534 N CYS A 45 -2.719 -0.878 -6.967 1.00 0.00 N ATOM 535 CA CYS A 45 -2.087 -1.236 -5.701 1.00 0.00 C ATOM 536 C CYS A 45 -1.028 -2.317 -5.897 1.00 0.00 C ATOM 537 O CYS A 45 -1.235 -3.476 -5.532 1.00 0.00 O ATOM 538 CB CYS A 45 -3.147 -1.718 -4.711 1.00 0.00 C ATOM 539 SG CYS A 45 -4.457 -0.498 -4.378 1.00 0.00 S ATOM 0 H CYS A 45 -2.749 -1.632 -7.653 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.594 -0.349 -5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.603 -2.629 -5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.660 -1.979 -3.771 1.00 0.00 H new ATOM 544 N ASN A 46 0.107 -1.934 -6.470 1.00 0.00 N ATOM 545 CA ASN A 46 1.196 -2.875 -6.710 1.00 0.00 C ATOM 546 C ASN A 46 2.066 -3.039 -5.469 1.00 0.00 C ATOM 547 O ASN A 46 2.661 -4.094 -5.255 1.00 0.00 O ATOM 548 CB ASN A 46 2.054 -2.408 -7.886 1.00 0.00 C ATOM 549 CG ASN A 46 3.112 -3.424 -8.268 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.900 -3.862 -7.430 1.00 0.00 O ATOM 551 ND2 ASN A 46 3.135 -3.806 -9.540 1.00 0.00 N ATOM 0 H ASN A 46 0.298 -0.980 -6.777 1.00 0.00 H new ATOM 0 HA ASN A 46 0.754 -3.842 -6.950 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.413 -2.214 -8.746 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.536 -1.465 -7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.825 -4.488 -9.855 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.463 -3.417 -10.201 1.00 0.00 H new ATOM 558 N THR A 47 2.143 -1.989 -4.656 1.00 0.00 N ATOM 559 CA THR A 47 2.949 -2.024 -3.440 1.00 0.00 C ATOM 560 C THR A 47 2.078 -2.216 -2.201 1.00 0.00 C ATOM 561 O THR A 47 2.547 -2.706 -1.173 1.00 0.00 O ATOM 562 CB THR A 47 3.763 -0.735 -3.309 1.00 0.00 C ATOM 563 OG1 THR A 47 2.934 0.343 -2.917 1.00 0.00 O ATOM 564 CG2 THR A 47 4.463 -0.337 -4.591 1.00 0.00 C ATOM 0 H THR A 47 1.658 -1.106 -4.817 1.00 0.00 H new ATOM 0 HA THR A 47 3.627 -2.874 -3.513 1.00 0.00 H new ATOM 0 HB THR A 47 4.519 -0.945 -2.553 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.126 0.353 -3.471 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.022 0.585 -4.429 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.149 -1.129 -4.892 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.723 -0.180 -5.376 1.00 0.00 H new ATOM 572 N ALA A 48 0.811 -1.826 -2.300 1.00 0.00 N ATOM 573 CA ALA A 48 -0.121 -1.955 -1.184 1.00 0.00 C ATOM 574 C ALA A 48 -0.160 -3.385 -0.651 1.00 0.00 C ATOM 575 O ALA A 48 -0.128 -4.345 -1.421 1.00 0.00 O ATOM 576 CB ALA A 48 -1.513 -1.515 -1.607 1.00 0.00 C ATOM 0 H ALA A 48 0.405 -1.418 -3.142 1.00 0.00 H new ATOM 0 HA ALA A 48 0.230 -1.308 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.198 -1.616 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.484 -0.474 -1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.857 -2.139 -2.432 1.00 0.00 H new ATOM 582 N GLN A 49 -0.233 -3.518 0.670 1.00 0.00 N ATOM 583 CA GLN A 49 -0.280 -4.832 1.305 1.00 0.00 C ATOM 584 C GLN A 49 -1.704 -5.388 1.327 1.00 0.00 C ATOM 585 O GLN A 49 -1.937 -6.492 1.816 1.00 0.00 O ATOM 586 CB GLN A 49 0.270 -4.751 2.730 1.00 0.00 C ATOM 587 CG GLN A 49 -0.553 -3.864 3.652 1.00 0.00 C ATOM 588 CD GLN A 49 -1.742 -4.589 4.252 1.00 0.00 C ATOM 589 OE1 GLN A 49 -1.752 -5.817 4.347 1.00 0.00 O ATOM 590 NE2 GLN A 49 -2.754 -3.831 4.659 1.00 0.00 N ATOM 0 H GLN A 49 -0.261 -2.733 1.321 1.00 0.00 H new ATOM 0 HA GLN A 49 0.340 -5.509 0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.315 -5.756 3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 49 1.292 -4.374 2.695 1.00 0.00 H new ATOM 0 HG2 GLN A 49 0.083 -3.492 4.455 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -0.905 -2.996 3.095 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.703 -2.817 4.561 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.582 -4.263 5.069 1.00 0.00 H new ATOM 599 N THR A 50 -2.653 -4.621 0.794 1.00 0.00 N ATOM 600 CA THR A 50 -4.045 -5.046 0.752 1.00 0.00 C ATOM 601 C THR A 50 -4.901 -4.017 0.019 1.00 0.00 C ATOM 602 O THR A 50 -4.517 -2.854 -0.112 1.00 0.00 O ATOM 603 CB THR A 50 -4.574 -5.265 2.170 1.00 0.00 C ATOM 604 OG1 THR A 50 -5.648 -6.189 2.168 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.062 -3.996 2.830 1.00 0.00 C ATOM 0 H THR A 50 -2.480 -3.702 0.386 1.00 0.00 H new ATOM 0 HA THR A 50 -4.101 -5.988 0.207 1.00 0.00 H new ATOM 0 HB THR A 50 -3.726 -5.647 2.738 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.971 -6.317 3.084 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.423 -4.223 3.833 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.242 -3.280 2.893 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.873 -3.568 2.241 1.00 0.00 H new ATOM 613 N CYS A 51 -6.062 -4.450 -0.455 1.00 0.00 N ATOM 614 CA CYS A 51 -6.973 -3.565 -1.173 1.00 0.00 C ATOM 615 C CYS A 51 -8.250 -4.299 -1.570 1.00 0.00 C ATOM 616 O CYS A 51 -8.336 -5.522 -1.456 1.00 0.00 O ATOM 617 CB CYS A 51 -6.295 -2.981 -2.420 1.00 0.00 C ATOM 618 SG CYS A 51 -5.005 -4.048 -3.149 1.00 0.00 S ATOM 0 H CYS A 51 -6.396 -5.409 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.238 -2.748 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.057 -2.786 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.850 -2.020 -2.160 1.00 0.00 H new ATOM 623 N THR A 52 -9.235 -3.544 -2.043 1.00 0.00 N ATOM 624 CA THR A 52 -10.506 -4.118 -2.468 1.00 0.00 C ATOM 625 C THR A 52 -11.058 -3.359 -3.670 1.00 0.00 C ATOM 626 O THR A 52 -10.928 -2.138 -3.756 1.00 0.00 O ATOM 627 CB THR A 52 -11.516 -4.096 -1.318 1.00 0.00 C ATOM 628 OG1 THR A 52 -12.675 -4.837 -1.655 1.00 0.00 O ATOM 629 CG2 THR A 52 -11.962 -2.703 -0.932 1.00 0.00 C ATOM 0 H THR A 52 -9.177 -2.530 -2.142 1.00 0.00 H new ATOM 0 HA THR A 52 -10.334 -5.154 -2.759 1.00 0.00 H new ATOM 0 HB THR A 52 -10.993 -4.539 -0.470 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.577 -5.759 -1.339 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.677 -2.764 -0.111 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.098 -2.118 -0.617 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.433 -2.221 -1.789 1.00 0.00 H new ATOM 637 N ASN A 53 -11.667 -4.088 -4.599 1.00 0.00 N ATOM 638 CA ASN A 53 -12.229 -3.476 -5.798 1.00 0.00 C ATOM 639 C ASN A 53 -11.149 -2.730 -6.579 1.00 0.00 C ATOM 640 O ASN A 53 -11.397 -1.660 -7.134 1.00 0.00 O ATOM 641 CB ASN A 53 -13.360 -2.516 -5.425 1.00 0.00 C ATOM 642 CG ASN A 53 -14.693 -3.224 -5.271 1.00 0.00 C ATOM 643 OD1 ASN A 53 -15.564 -3.125 -6.135 1.00 0.00 O ATOM 644 ND2 ASN A 53 -14.857 -3.941 -4.166 1.00 0.00 N ATOM 0 H ASN A 53 -11.784 -5.100 -4.546 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.631 -4.269 -6.429 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.111 -2.010 -4.492 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.447 -1.746 -6.192 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.733 -4.438 -4.006 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.107 -3.995 -3.477 1.00 0.00 H new ATOM 651 N SER A 54 -9.951 -3.305 -6.614 1.00 0.00 N ATOM 652 CA SER A 54 -8.828 -2.700 -7.323 1.00 0.00 C ATOM 653 C SER A 54 -8.499 -3.486 -8.585 1.00 0.00 C ATOM 654 O SER A 54 -9.180 -4.459 -8.913 1.00 0.00 O ATOM 655 CB SER A 54 -7.599 -2.640 -6.414 1.00 0.00 C ATOM 656 OG SER A 54 -7.073 -1.326 -6.350 1.00 0.00 O ATOM 0 H SER A 54 -9.732 -4.191 -6.159 1.00 0.00 H new ATOM 0 HA SER A 54 -9.112 -1.687 -7.608 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.867 -2.976 -5.413 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.835 -3.323 -6.786 1.00 0.00 H new ATOM 0 HG SER A 54 -6.333 -1.301 -5.708 1.00 0.00 H new ATOM 662 N LYS A 55 -7.454 -3.067 -9.292 1.00 0.00 N ATOM 663 CA LYS A 55 -7.054 -3.752 -10.515 1.00 0.00 C ATOM 664 C LYS A 55 -5.539 -3.948 -10.594 1.00 0.00 C ATOM 665 O LYS A 55 -5.000 -4.210 -11.669 1.00 0.00 O ATOM 666 CB LYS A 55 -7.527 -2.952 -11.726 1.00 0.00 C ATOM 667 CG LYS A 55 -8.907 -3.352 -12.221 1.00 0.00 C ATOM 668 CD LYS A 55 -9.011 -3.241 -13.733 1.00 0.00 C ATOM 669 CE LYS A 55 -10.451 -3.373 -14.203 1.00 0.00 C ATOM 670 NZ LYS A 55 -11.298 -2.250 -13.718 1.00 0.00 N ATOM 0 H LYS A 55 -6.875 -2.265 -9.042 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.517 -4.739 -10.508 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.536 -1.893 -11.470 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -6.809 -3.078 -12.537 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.122 -4.376 -11.915 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.660 -2.716 -11.756 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -8.608 -2.282 -14.057 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.403 -4.016 -14.199 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.476 -3.402 -15.292 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -10.863 -4.318 -13.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.159 -2.189 -14.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.560 -2.416 -12.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -10.768 -1.358 -13.791 1.00 0.00 H new ATOM 684 N ASP A 56 -4.855 -3.837 -9.458 1.00 0.00 N ATOM 685 CA ASP A 56 -3.406 -4.025 -9.429 1.00 0.00 C ATOM 686 C ASP A 56 -2.935 -4.574 -8.084 1.00 0.00 C ATOM 687 O ASP A 56 -1.770 -4.420 -7.722 1.00 0.00 O ATOM 688 CB ASP A 56 -2.690 -2.714 -9.752 1.00 0.00 C ATOM 689 CG ASP A 56 -2.141 -2.689 -11.165 1.00 0.00 C ATOM 690 OD1 ASP A 56 -1.785 -3.769 -11.683 1.00 0.00 O ATOM 691 OD2 ASP A 56 -2.066 -1.589 -11.753 1.00 0.00 O ATOM 0 H ASP A 56 -5.275 -3.620 -8.554 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.154 -4.761 -10.192 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.382 -1.883 -9.619 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.874 -2.565 -9.045 1.00 0.00 H new ATOM 696 N CYS A 57 -3.842 -5.206 -7.345 1.00 0.00 N ATOM 697 CA CYS A 57 -3.514 -5.768 -6.035 1.00 0.00 C ATOM 698 C CYS A 57 -2.591 -6.983 -6.165 1.00 0.00 C ATOM 699 O CYS A 57 -2.932 -8.074 -5.722 1.00 0.00 O ATOM 700 CB CYS A 57 -4.798 -6.171 -5.306 1.00 0.00 C ATOM 701 SG CYS A 57 -5.865 -4.769 -4.839 1.00 0.00 S ATOM 0 H CYS A 57 -4.812 -5.343 -7.630 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.990 -5.003 -5.462 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.366 -6.849 -5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.532 -6.726 -4.406 1.00 0.00 H new ATOM 706 N PHE A 58 -1.429 -6.791 -6.778 1.00 0.00 N ATOM 707 CA PHE A 58 -0.473 -7.876 -6.972 1.00 0.00 C ATOM 708 C PHE A 58 -0.006 -8.469 -5.644 1.00 0.00 C ATOM 709 O PHE A 58 -0.260 -9.639 -5.354 1.00 0.00 O ATOM 710 CB PHE A 58 0.734 -7.377 -7.765 1.00 0.00 C ATOM 711 CG PHE A 58 0.406 -6.904 -9.126 1.00 0.00 C ATOM 712 CD1 PHE A 58 -0.212 -7.744 -10.030 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.737 -5.621 -9.507 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.498 -7.307 -11.295 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.457 -5.179 -10.772 1.00 0.00 C ATOM 716 CZ PHE A 58 -0.160 -6.024 -11.662 1.00 0.00 C ATOM 0 H PHE A 58 -1.125 -5.891 -7.150 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.981 -8.663 -7.530 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.207 -6.565 -7.214 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.466 -8.182 -7.838 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.471 -8.751 -9.738 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.220 -4.960 -8.803 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.985 -7.964 -12.000 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.719 -4.174 -11.068 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.382 -5.678 -12.661 1.00 0.00 H new ATOM 726 N GLU A 59 0.691 -7.664 -4.846 1.00 0.00 N ATOM 727 CA GLU A 59 1.206 -8.121 -3.558 1.00 0.00 C ATOM 728 C GLU A 59 0.257 -7.756 -2.422 1.00 0.00 C ATOM 729 O GLU A 59 0.691 -7.357 -1.341 1.00 0.00 O ATOM 730 CB GLU A 59 2.593 -7.527 -3.298 1.00 0.00 C ATOM 731 CG GLU A 59 2.579 -6.030 -3.031 1.00 0.00 C ATOM 732 CD GLU A 59 2.967 -5.686 -1.607 1.00 0.00 C ATOM 733 OE1 GLU A 59 4.173 -5.751 -1.288 1.00 0.00 O ATOM 734 OE2 GLU A 59 2.066 -5.351 -0.809 1.00 0.00 O ATOM 0 H GLU A 59 0.912 -6.693 -5.068 1.00 0.00 H new ATOM 0 HA GLU A 59 1.286 -9.207 -3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.041 -8.035 -2.444 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.231 -7.727 -4.159 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.265 -5.536 -3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 59 1.583 -5.638 -3.237 1.00 0.00 H new ATOM 741 N ALA A 60 -1.037 -7.895 -2.674 1.00 0.00 N ATOM 742 CA ALA A 60 -2.048 -7.581 -1.672 1.00 0.00 C ATOM 743 C ALA A 60 -2.400 -8.810 -0.841 1.00 0.00 C ATOM 744 O ALA A 60 -2.522 -9.915 -1.369 1.00 0.00 O ATOM 745 CB ALA A 60 -3.293 -7.023 -2.340 1.00 0.00 C ATOM 0 H ALA A 60 -1.412 -8.223 -3.564 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.637 -6.827 -1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.041 -6.792 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.037 -6.115 -2.885 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.696 -7.761 -3.034 1.00 0.00 H new ATOM 751 N ASN A 61 -2.568 -8.608 0.461 1.00 0.00 N ATOM 752 CA ASN A 61 -2.913 -9.700 1.366 1.00 0.00 C ATOM 753 C ASN A 61 -4.389 -10.065 1.236 1.00 0.00 C ATOM 754 O ASN A 61 -4.762 -11.233 1.356 1.00 0.00 O ATOM 755 CB ASN A 61 -2.596 -9.312 2.812 1.00 0.00 C ATOM 756 CG ASN A 61 -1.109 -9.146 3.054 1.00 0.00 C ATOM 757 OD1 ASN A 61 -0.332 -10.154 2.674 1.00 0.00 O flip ATOM 758 ND2 ASN A 61 -0.663 -8.124 3.577 1.00 0.00 N flip ATOM 0 H ASN A 61 -2.471 -7.699 0.914 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.316 -10.570 1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.107 -8.381 3.056 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.988 -10.076 3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.297 -7.374 3.853 1.00 0.00 H new ATOM 0 HD22 ASN A 61 0.340 -8.027 3.734 1.00 0.00 H new ATOM 765 N THR A 62 -5.223 -9.060 0.990 1.00 0.00 N ATOM 766 CA THR A 62 -6.659 -9.275 0.843 1.00 0.00 C ATOM 767 C THR A 62 -7.196 -8.542 -0.382 1.00 0.00 C ATOM 768 O THR A 62 -6.894 -7.368 -0.595 1.00 0.00 O ATOM 769 CB THR A 62 -7.398 -8.803 2.096 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.823 -9.365 3.262 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.869 -9.161 2.092 1.00 0.00 C ATOM 0 H THR A 62 -4.930 -8.088 0.888 1.00 0.00 H new ATOM 0 HA THR A 62 -6.829 -10.343 0.710 1.00 0.00 H new ATOM 0 HB THR A 62 -7.303 -7.717 2.094 1.00 0.00 H new ATOM 0 HG1 THR A 62 -7.310 -9.049 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 62 -9.334 -8.798 3.008 1.00 0.00 H new ATOM 0 HG22 THR A 62 -9.353 -8.700 1.231 1.00 0.00 H new ATOM 0 HG23 THR A 62 -8.980 -10.244 2.033 1.00 0.00 H new ATOM 779 N CYS A 63 -7.994 -9.242 -1.184 1.00 0.00 N ATOM 780 CA CYS A 63 -8.572 -8.651 -2.387 1.00 0.00 C ATOM 781 C CYS A 63 -9.932 -9.268 -2.700 1.00 0.00 C ATOM 782 O CYS A 63 -10.032 -10.458 -3.002 1.00 0.00 O ATOM 783 CB CYS A 63 -7.630 -8.824 -3.584 1.00 0.00 C ATOM 784 SG CYS A 63 -6.556 -10.296 -3.501 1.00 0.00 S ATOM 0 H CYS A 63 -8.254 -10.215 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.710 -7.586 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.227 -8.877 -4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -7.002 -7.937 -3.666 1.00 0.00 H new ATOM 789 N THR A 64 -10.977 -8.448 -2.629 1.00 0.00 N ATOM 790 CA THR A 64 -12.334 -8.906 -2.906 1.00 0.00 C ATOM 791 C THR A 64 -12.931 -8.147 -4.088 1.00 0.00 C ATOM 792 O THR A 64 -12.852 -6.919 -4.152 1.00 0.00 O ATOM 793 CB THR A 64 -13.218 -8.728 -1.669 1.00 0.00 C ATOM 794 OG1 THR A 64 -12.647 -7.791 -0.773 1.00 0.00 O ATOM 795 CG2 THR A 64 -13.444 -10.015 -0.904 1.00 0.00 C ATOM 0 H THR A 64 -10.909 -7.461 -2.381 1.00 0.00 H new ATOM 0 HA THR A 64 -12.290 -9.965 -3.161 1.00 0.00 H new ATOM 0 HB THR A 64 -14.177 -8.376 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 64 -13.228 -7.691 0.010 1.00 0.00 H new ATOM 0 HG21 THR A 64 -14.078 -9.818 -0.040 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.931 -10.743 -1.553 1.00 0.00 H new ATOM 0 HG23 THR A 64 -12.486 -10.412 -0.568 1.00 0.00 H new ATOM 803 N ASP A 65 -13.525 -8.884 -5.020 1.00 0.00 N ATOM 804 CA ASP A 65 -14.132 -8.277 -6.200 1.00 0.00 C ATOM 805 C ASP A 65 -13.089 -7.522 -7.018 1.00 0.00 C ATOM 806 O ASP A 65 -13.381 -6.481 -7.607 1.00 0.00 O ATOM 807 CB ASP A 65 -15.259 -7.327 -5.790 1.00 0.00 C ATOM 808 CG ASP A 65 -16.551 -8.059 -5.484 1.00 0.00 C ATOM 809 OD1 ASP A 65 -16.851 -9.049 -6.184 1.00 0.00 O ATOM 810 OD2 ASP A 65 -17.261 -7.643 -4.545 1.00 0.00 O ATOM 0 H ASP A 65 -13.599 -9.901 -4.982 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.546 -9.075 -6.816 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.950 -6.759 -4.913 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -15.433 -6.608 -6.590 1.00 0.00 H new ATOM 815 N SER A 66 -11.870 -8.053 -7.046 1.00 0.00 N ATOM 816 CA SER A 66 -10.781 -7.429 -7.789 1.00 0.00 C ATOM 817 C SER A 66 -9.986 -8.470 -8.572 1.00 0.00 C ATOM 818 O SER A 66 -10.270 -9.665 -8.503 1.00 0.00 O ATOM 819 CB SER A 66 -9.854 -6.676 -6.834 1.00 0.00 C ATOM 820 OG SER A 66 -9.142 -7.575 -6.002 1.00 0.00 O ATOM 0 H SER A 66 -11.612 -8.914 -6.563 1.00 0.00 H new ATOM 0 HA SER A 66 -11.215 -6.724 -8.498 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.151 -6.070 -7.406 1.00 0.00 H new ATOM 0 HB3 SER A 66 -10.438 -5.991 -6.219 1.00 0.00 H new ATOM 0 HG SER A 66 -8.349 -7.128 -5.640 1.00 0.00 H new ATOM 826 N THR A 67 -8.989 -8.005 -9.319 1.00 0.00 N ATOM 827 CA THR A 67 -8.151 -8.892 -10.119 1.00 0.00 C ATOM 828 C THR A 67 -6.673 -8.615 -9.867 1.00 0.00 C ATOM 829 O THR A 67 -6.319 -7.611 -9.248 1.00 0.00 O ATOM 830 CB THR A 67 -8.473 -8.716 -11.601 1.00 0.00 C ATOM 831 OG1 THR A 67 -7.475 -9.318 -12.408 1.00 0.00 O ATOM 832 CG2 THR A 67 -8.591 -7.267 -12.021 1.00 0.00 C ATOM 0 H THR A 67 -8.742 -7.018 -9.387 1.00 0.00 H new ATOM 0 HA THR A 67 -8.360 -9.921 -9.827 1.00 0.00 H new ATOM 0 HB THR A 67 -9.440 -9.198 -11.744 1.00 0.00 H new ATOM 0 HG1 THR A 67 -7.701 -9.195 -13.354 1.00 0.00 H new ATOM 0 HG21 THR A 67 -8.821 -7.214 -13.085 1.00 0.00 H new ATOM 0 HG22 THR A 67 -9.388 -6.787 -11.453 1.00 0.00 H new ATOM 0 HG23 THR A 67 -7.649 -6.754 -11.827 1.00 0.00 H new ATOM 840 N ASN A 68 -5.810 -9.508 -10.347 1.00 0.00 N ATOM 841 CA ASN A 68 -4.372 -9.347 -10.163 1.00 0.00 C ATOM 842 C ASN A 68 -4.008 -9.421 -8.684 1.00 0.00 C ATOM 843 O ASN A 68 -3.838 -8.397 -8.025 1.00 0.00 O ATOM 844 CB ASN A 68 -3.906 -8.012 -10.749 1.00 0.00 C ATOM 845 CG ASN A 68 -4.390 -7.808 -12.171 1.00 0.00 C ATOM 846 OD1 ASN A 68 -4.088 -8.765 -13.042 1.00 0.00 O flip ATOM 847 ND2 ASN A 68 -5.030 -6.804 -12.485 1.00 0.00 N flip ATOM 0 H ASN A 68 -6.081 -10.345 -10.863 1.00 0.00 H new ATOM 0 HA ASN A 68 -3.868 -10.159 -10.688 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.269 -7.197 -10.123 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -2.817 -7.969 -10.728 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -5.240 -6.093 -11.784 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.350 -6.683 -13.446 1.00 0.00 H new ATOM 854 N CYS A 69 -3.899 -10.641 -8.168 1.00 0.00 N ATOM 855 CA CYS A 69 -3.562 -10.857 -6.765 1.00 0.00 C ATOM 856 C CYS A 69 -2.758 -12.143 -6.594 1.00 0.00 C ATOM 857 O CYS A 69 -3.206 -13.085 -5.943 1.00 0.00 O ATOM 858 CB CYS A 69 -4.845 -10.923 -5.926 1.00 0.00 C ATOM 859 SG CYS A 69 -4.901 -9.743 -4.537 1.00 0.00 S ATOM 0 H CYS A 69 -4.040 -11.498 -8.703 1.00 0.00 H new ATOM 0 HA CYS A 69 -2.950 -10.022 -6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.700 -10.739 -6.577 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.955 -11.934 -5.533 1.00 0.00 H new ATOM 864 N TYR A 70 -1.567 -12.188 -7.181 1.00 0.00 N ATOM 865 CA TYR A 70 -0.726 -13.379 -7.081 1.00 0.00 C ATOM 866 C TYR A 70 0.059 -13.402 -5.770 1.00 0.00 C ATOM 867 O TYR A 70 1.266 -13.631 -5.759 1.00 0.00 O ATOM 868 CB TYR A 70 0.220 -13.482 -8.283 1.00 0.00 C ATOM 869 CG TYR A 70 1.265 -12.388 -8.360 1.00 0.00 C ATOM 870 CD1 TYR A 70 0.977 -11.161 -8.946 1.00 0.00 C ATOM 871 CD2 TYR A 70 2.547 -12.592 -7.864 1.00 0.00 C ATOM 872 CE1 TYR A 70 1.936 -10.172 -9.033 1.00 0.00 C ATOM 873 CE2 TYR A 70 3.510 -11.605 -7.946 1.00 0.00 C ATOM 874 CZ TYR A 70 3.200 -10.397 -8.531 1.00 0.00 C ATOM 875 OH TYR A 70 4.157 -9.412 -8.618 1.00 0.00 O ATOM 0 H TYR A 70 -1.164 -11.425 -7.725 1.00 0.00 H new ATOM 0 HA TYR A 70 -1.384 -14.248 -7.087 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.725 -14.447 -8.249 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -0.373 -13.465 -9.198 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -0.012 -10.979 -9.339 1.00 0.00 H new ATOM 0 HD2 TYR A 70 2.795 -13.538 -7.407 1.00 0.00 H new ATOM 0 HE1 TYR A 70 1.697 -9.225 -9.493 1.00 0.00 H new ATOM 0 HE2 TYR A 70 4.501 -11.780 -7.553 1.00 0.00 H new ATOM 0 HH TYR A 70 4.992 -9.731 -8.216 1.00 0.00 H new ATOM 885 N LYS A 71 -0.650 -13.176 -4.664 1.00 0.00 N ATOM 886 CA LYS A 71 -0.048 -13.176 -3.335 1.00 0.00 C ATOM 887 C LYS A 71 -1.078 -12.753 -2.289 1.00 0.00 C ATOM 888 O LYS A 71 -0.797 -11.921 -1.426 1.00 0.00 O ATOM 889 CB LYS A 71 1.160 -12.234 -3.284 1.00 0.00 C ATOM 890 CG LYS A 71 1.881 -12.240 -1.944 1.00 0.00 C ATOM 891 CD LYS A 71 3.195 -13.001 -2.018 1.00 0.00 C ATOM 892 CE LYS A 71 4.300 -12.282 -1.263 1.00 0.00 C ATOM 893 NZ LYS A 71 3.963 -12.099 0.176 1.00 0.00 N ATOM 0 H LYS A 71 -1.653 -12.989 -4.666 1.00 0.00 H new ATOM 0 HA LYS A 71 0.291 -14.188 -3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 71 1.864 -12.516 -4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 71 0.828 -11.219 -3.504 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.071 -11.214 -1.628 1.00 0.00 H new ATOM 0 HG3 LYS A 71 1.240 -12.693 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 71 3.061 -14.000 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 71 3.487 -13.124 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 71 5.227 -12.849 -1.349 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.478 -11.309 -1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.793 -11.729 0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.175 -11.427 0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.686 -13.013 0.587 1.00 0.00 H new ATOM 907 N ALA A 72 -2.276 -13.324 -2.378 1.00 0.00 N ATOM 908 CA ALA A 72 -3.347 -12.993 -1.443 1.00 0.00 C ATOM 909 C ALA A 72 -3.849 -14.230 -0.705 1.00 0.00 C ATOM 910 O ALA A 72 -3.543 -15.361 -1.082 1.00 0.00 O ATOM 911 CB ALA A 72 -4.496 -12.320 -2.180 1.00 0.00 C ATOM 0 H ALA A 72 -2.529 -14.015 -3.084 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.942 -12.304 -0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -5.289 -12.077 -1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -4.139 -11.405 -2.653 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -4.884 -12.995 -2.943 1.00 0.00 H new ATOM 917 N THR A 73 -4.629 -14.002 0.349 1.00 0.00 N ATOM 918 CA THR A 73 -5.184 -15.091 1.144 1.00 0.00 C ATOM 919 C THR A 73 -6.660 -15.295 0.822 1.00 0.00 C ATOM 920 O THR A 73 -7.166 -16.418 0.863 1.00 0.00 O ATOM 921 CB THR A 73 -5.011 -14.803 2.636 1.00 0.00 C ATOM 922 OG1 THR A 73 -5.720 -15.750 3.414 1.00 0.00 O ATOM 923 CG2 THR A 73 -5.490 -13.426 3.040 1.00 0.00 C ATOM 0 H THR A 73 -4.891 -13.070 0.672 1.00 0.00 H new ATOM 0 HA THR A 73 -4.643 -16.004 0.894 1.00 0.00 H new ATOM 0 HB THR A 73 -3.938 -14.864 2.819 1.00 0.00 H new ATOM 0 HG1 THR A 73 -5.596 -15.550 4.365 1.00 0.00 H new ATOM 0 HG21 THR A 73 -5.338 -13.288 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.927 -12.670 2.493 1.00 0.00 H new ATOM 0 HG23 THR A 73 -6.550 -13.327 2.808 1.00 0.00 H new ATOM 931 N ALA A 74 -7.346 -14.203 0.500 1.00 0.00 N ATOM 932 CA ALA A 74 -8.764 -14.257 0.167 1.00 0.00 C ATOM 933 C ALA A 74 -8.974 -14.106 -1.335 1.00 0.00 C ATOM 934 O ALA A 74 -8.619 -13.082 -1.919 1.00 0.00 O ATOM 935 CB ALA A 74 -9.526 -13.178 0.921 1.00 0.00 C ATOM 0 H ALA A 74 -6.941 -13.268 0.463 1.00 0.00 H new ATOM 0 HA ALA A 74 -9.149 -15.231 0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -10.583 -13.231 0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -9.407 -13.331 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -9.134 -12.198 0.648 1.00 0.00 H new ATOM 941 N CYS A 75 -9.547 -15.131 -1.956 1.00 0.00 N ATOM 942 CA CYS A 75 -9.795 -15.106 -3.393 1.00 0.00 C ATOM 943 C CYS A 75 -11.254 -15.420 -3.706 1.00 0.00 C ATOM 944 O CYS A 75 -11.629 -16.581 -3.872 1.00 0.00 O ATOM 945 CB CYS A 75 -8.875 -16.102 -4.102 1.00 0.00 C ATOM 946 SG CYS A 75 -7.179 -15.490 -4.341 1.00 0.00 S ATOM 0 H CYS A 75 -9.848 -15.987 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.582 -14.101 -3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.840 -17.026 -3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -9.303 -16.350 -5.074 1.00 0.00 H new ATOM 951 N THR A 76 -12.070 -14.374 -3.790 1.00 0.00 N ATOM 952 CA THR A 76 -13.489 -14.529 -4.087 1.00 0.00 C ATOM 953 C THR A 76 -13.807 -13.997 -5.481 1.00 0.00 C ATOM 954 O THR A 76 -14.204 -12.843 -5.640 1.00 0.00 O ATOM 955 CB THR A 76 -14.332 -13.794 -3.044 1.00 0.00 C ATOM 956 OG1 THR A 76 -13.694 -12.597 -2.639 1.00 0.00 O ATOM 957 CG2 THR A 76 -14.596 -14.616 -1.801 1.00 0.00 C ATOM 0 H THR A 76 -11.772 -13.408 -3.656 1.00 0.00 H new ATOM 0 HA THR A 76 -13.731 -15.591 -4.055 1.00 0.00 H new ATOM 0 HB THR A 76 -15.284 -13.589 -3.533 1.00 0.00 H new ATOM 0 HG1 THR A 76 -13.520 -12.037 -3.424 1.00 0.00 H new ATOM 0 HG21 THR A 76 -15.199 -14.036 -1.102 1.00 0.00 H new ATOM 0 HG22 THR A 76 -15.131 -15.526 -2.073 1.00 0.00 H new ATOM 0 HG23 THR A 76 -13.649 -14.879 -1.331 1.00 0.00 H new ATOM 965 N ASN A 77 -13.624 -14.846 -6.490 1.00 0.00 N ATOM 966 CA ASN A 77 -13.885 -14.458 -7.873 1.00 0.00 C ATOM 967 C ASN A 77 -12.926 -13.357 -8.315 1.00 0.00 C ATOM 968 O ASN A 77 -13.314 -12.430 -9.025 1.00 0.00 O ATOM 969 CB ASN A 77 -15.332 -13.983 -8.034 1.00 0.00 C ATOM 970 CG ASN A 77 -16.330 -14.937 -7.409 1.00 0.00 C ATOM 971 OD1 ASN A 77 -16.111 -16.148 -7.375 1.00 0.00 O ATOM 972 ND2 ASN A 77 -17.434 -14.395 -6.910 1.00 0.00 N ATOM 0 H ASN A 77 -13.297 -15.805 -6.376 1.00 0.00 H new ATOM 0 HA ASN A 77 -13.728 -15.333 -8.504 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -15.441 -12.999 -7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -15.558 -13.870 -9.094 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -18.142 -14.988 -6.477 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -17.574 -13.386 -6.960 1.00 0.00 H new ATOM 979 N SER A 78 -11.672 -13.466 -7.888 1.00 0.00 N ATOM 980 CA SER A 78 -10.658 -12.477 -8.238 1.00 0.00 C ATOM 981 C SER A 78 -9.599 -13.079 -9.154 1.00 0.00 C ATOM 982 O SER A 78 -9.185 -14.224 -8.974 1.00 0.00 O ATOM 983 CB SER A 78 -10.000 -11.923 -6.973 1.00 0.00 C ATOM 984 OG SER A 78 -8.791 -11.249 -7.280 1.00 0.00 O ATOM 0 H SER A 78 -11.334 -14.228 -7.300 1.00 0.00 H new ATOM 0 HA SER A 78 -11.150 -11.664 -8.771 1.00 0.00 H new ATOM 0 HB2 SER A 78 -10.685 -11.238 -6.473 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.799 -12.738 -6.277 1.00 0.00 H new ATOM 0 HG SER A 78 -8.931 -10.661 -8.051 1.00 0.00 H new ATOM 990 N SER A 79 -9.163 -12.300 -10.141 1.00 0.00 N ATOM 991 CA SER A 79 -8.151 -12.758 -11.085 1.00 0.00 C ATOM 992 C SER A 79 -6.751 -12.584 -10.516 1.00 0.00 C ATOM 993 O SER A 79 -6.568 -11.971 -9.464 1.00 0.00 O ATOM 994 CB SER A 79 -8.280 -12.006 -12.410 1.00 0.00 C ATOM 995 OG SER A 79 -7.010 -11.691 -12.959 1.00 0.00 O ATOM 0 H SER A 79 -9.495 -11.350 -10.306 1.00 0.00 H new ATOM 0 HA SER A 79 -8.315 -13.821 -11.264 1.00 0.00 H new ATOM 0 HB2 SER A 79 -8.843 -12.612 -13.119 1.00 0.00 H new ATOM 0 HB3 SER A 79 -8.847 -11.088 -12.254 1.00 0.00 H new ATOM 0 HG SER A 79 -6.773 -10.769 -12.727 1.00 0.00 H new ATOM 1001 N GLY A 80 -5.765 -13.132 -11.218 1.00 0.00 N ATOM 1002 CA GLY A 80 -4.394 -13.030 -10.766 1.00 0.00 C ATOM 1003 C GLY A 80 -4.171 -13.721 -9.435 1.00 0.00 C ATOM 1004 O GLY A 80 -3.098 -13.599 -8.844 1.00 0.00 O ATOM 0 H GLY A 80 -5.893 -13.644 -12.091 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -3.734 -13.468 -11.515 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.121 -11.979 -10.677 1.00 0.00 H new ATOM 1008 N CYS A 81 -5.183 -14.437 -8.951 1.00 0.00 N ATOM 1009 CA CYS A 81 -5.072 -15.126 -7.671 1.00 0.00 C ATOM 1010 C CYS A 81 -5.864 -16.432 -7.659 1.00 0.00 C ATOM 1011 O CYS A 81 -6.731 -16.653 -8.505 1.00 0.00 O ATOM 1012 CB CYS A 81 -5.546 -14.201 -6.541 1.00 0.00 C ATOM 1013 SG CYS A 81 -7.292 -14.405 -6.052 1.00 0.00 S ATOM 0 H CYS A 81 -6.080 -14.554 -9.422 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.024 -15.381 -7.515 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -4.918 -14.371 -5.666 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -5.390 -13.167 -6.850 1.00 0.00 H new ATOM 1018 N PRO A 82 -5.571 -17.314 -6.686 1.00 0.00 N ATOM 1019 CA PRO A 82 -6.252 -18.602 -6.545 1.00 0.00 C ATOM 1020 C PRO A 82 -7.757 -18.503 -6.774 1.00 0.00 C ATOM 1021 O PRO A 82 -8.325 -17.411 -6.770 1.00 0.00 O ATOM 1022 CB PRO A 82 -5.955 -18.985 -5.097 1.00 0.00 C ATOM 1023 CG PRO A 82 -4.630 -18.367 -4.805 1.00 0.00 C ATOM 1024 CD PRO A 82 -4.546 -17.116 -5.642 1.00 0.00 C ATOM 0 HA PRO A 82 -5.909 -19.330 -7.281 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.724 -18.609 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.923 -20.067 -4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.537 -18.131 -3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.820 -19.053 -5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -4.748 -16.224 -5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -3.554 -16.992 -6.076 1.00 0.00 H new