USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 42 SER OG : rot 176:sc= 0.0957 USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.0899 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.0851 USER MOD Set 2.2: A 11 ASN : amide:sc= -1.35 X(o=-1.3,f=-1.1) USER MOD Set 3.1: A 6 ASN : amide:sc= -1.79 K(o=-2.5,f=-8.6!) USER MOD Set 3.2: A 8 THR OG1 : rot 35:sc= -0.731 USER MOD Single : A 2 SER OG : rot 178:sc= 1.13 USER MOD Single : A 13 TYR OH : rot 130:sc= -4.26! USER MOD Single : A 14 ASN :FLIP amide:sc= -1.19 F(o=-3.7!,f=-1.2) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0184 USER MOD Single : A 28 SER OG : rot 21:sc= 0.738 USER MOD Single : A 30 SER OG : rot -42:sc= -6.9! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 90:sc= -0.4 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= -0.032 (180deg=-0.271) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -5.248 1.896 -2.231 1.00 0.00 N ATOM 26 CA SER A 2 -3.864 2.101 -1.817 1.00 0.00 C ATOM 27 C SER A 2 -2.936 2.171 -3.024 1.00 0.00 C ATOM 28 O SER A 2 -3.319 1.821 -4.140 1.00 0.00 O ATOM 29 CB SER A 2 -3.421 0.984 -0.875 1.00 0.00 C ATOM 30 OG SER A 2 -3.083 1.497 0.401 1.00 0.00 O ATOM 0 HA SER A 2 -3.807 3.053 -1.289 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.221 0.250 -0.775 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.563 0.464 -1.301 1.00 0.00 H new ATOM 0 HG SER A 2 -2.836 0.758 0.996 1.00 0.00 H new ATOM 36 N CYS A 3 -1.712 2.627 -2.787 1.00 0.00 N ATOM 37 CA CYS A 3 -0.717 2.748 -3.848 1.00 0.00 C ATOM 38 C CYS A 3 0.540 1.959 -3.498 1.00 0.00 C ATOM 39 O CYS A 3 0.848 1.762 -2.322 1.00 0.00 O ATOM 40 CB CYS A 3 -0.366 4.220 -4.079 1.00 0.00 C ATOM 41 SG CYS A 3 0.875 4.494 -5.382 1.00 0.00 S ATOM 0 H CYS A 3 -1.383 2.920 -1.867 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.140 2.337 -4.765 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.275 4.763 -4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.003 4.645 -3.146 1.00 0.00 H new ATOM 46 N CYS A 4 1.262 1.505 -4.520 1.00 0.00 N ATOM 47 CA CYS A 4 2.480 0.734 -4.297 1.00 0.00 C ATOM 48 C CYS A 4 3.443 0.861 -5.475 1.00 0.00 C ATOM 49 O CYS A 4 3.028 1.117 -6.605 1.00 0.00 O ATOM 50 CB CYS A 4 2.137 -0.738 -4.069 1.00 0.00 C ATOM 51 SG CYS A 4 1.404 -1.089 -2.438 1.00 0.00 S ATOM 0 H CYS A 4 1.027 1.656 -5.501 1.00 0.00 H new ATOM 0 HA CYS A 4 2.970 1.136 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.443 -1.062 -4.844 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.043 -1.333 -4.183 1.00 0.00 H new ATOM 56 N PRO A 5 4.751 0.677 -5.221 1.00 0.00 N ATOM 57 CA PRO A 5 5.777 0.763 -6.260 1.00 0.00 C ATOM 58 C PRO A 5 5.840 -0.498 -7.112 1.00 0.00 C ATOM 59 O PRO A 5 6.254 -0.458 -8.271 1.00 0.00 O ATOM 60 CB PRO A 5 7.064 0.930 -5.456 1.00 0.00 C ATOM 61 CG PRO A 5 6.802 0.206 -4.179 1.00 0.00 C ATOM 62 CD PRO A 5 5.329 0.363 -3.899 1.00 0.00 C ATOM 0 HA PRO A 5 5.587 1.572 -6.965 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.919 0.508 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.287 1.982 -5.278 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.071 -0.847 -4.266 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.399 0.621 -3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.902 -0.549 -3.482 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.141 1.161 -3.180 1.00 0.00 H new ATOM 70 N ASN A 6 5.426 -1.619 -6.529 1.00 0.00 N ATOM 71 CA ASN A 6 5.431 -2.896 -7.231 1.00 0.00 C ATOM 72 C ASN A 6 4.628 -3.940 -6.462 1.00 0.00 C ATOM 73 O ASN A 6 4.173 -3.688 -5.347 1.00 0.00 O ATOM 74 CB ASN A 6 6.867 -3.387 -7.437 1.00 0.00 C ATOM 75 CG ASN A 6 7.729 -3.196 -6.204 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.219 -2.982 -5.103 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.042 -3.274 -6.382 1.00 0.00 N ATOM 0 H ASN A 6 5.082 -1.668 -5.570 1.00 0.00 H new ATOM 0 HA ASN A 6 4.965 -2.749 -8.205 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.851 -4.443 -7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.314 -2.852 -8.275 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.672 -3.155 -5.589 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.421 -3.453 -7.312 1.00 0.00 H new ATOM 84 N THR A 7 4.453 -5.110 -7.066 1.00 0.00 N ATOM 85 CA THR A 7 3.701 -6.190 -6.437 1.00 0.00 C ATOM 86 C THR A 7 4.323 -6.590 -5.103 1.00 0.00 C ATOM 87 O THR A 7 3.620 -7.008 -4.182 1.00 0.00 O ATOM 88 CB THR A 7 3.633 -7.403 -7.366 1.00 0.00 C ATOM 89 OG1 THR A 7 3.193 -8.550 -6.661 1.00 0.00 O ATOM 90 CG2 THR A 7 4.960 -7.741 -8.010 1.00 0.00 C ATOM 0 H THR A 7 4.821 -5.335 -7.990 1.00 0.00 H new ATOM 0 HA THR A 7 2.690 -5.828 -6.248 1.00 0.00 H new ATOM 0 HB THR A 7 2.928 -7.126 -8.150 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.155 -9.315 -7.272 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.840 -8.611 -8.656 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.303 -6.893 -8.603 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.694 -7.963 -7.236 1.00 0.00 H new ATOM 98 N THR A 8 5.642 -6.462 -5.004 1.00 0.00 N ATOM 99 CA THR A 8 6.352 -6.814 -3.778 1.00 0.00 C ATOM 100 C THR A 8 5.847 -5.997 -2.593 1.00 0.00 C ATOM 101 O THR A 8 6.034 -6.385 -1.440 1.00 0.00 O ATOM 102 CB THR A 8 7.855 -6.603 -3.950 1.00 0.00 C ATOM 103 OG1 THR A 8 8.119 -5.368 -4.589 1.00 0.00 O ATOM 104 CG2 THR A 8 8.522 -7.694 -4.759 1.00 0.00 C ATOM 0 H THR A 8 6.240 -6.118 -5.755 1.00 0.00 H new ATOM 0 HA THR A 8 6.160 -7.868 -3.576 1.00 0.00 H new ATOM 0 HB THR A 8 8.267 -6.619 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.452 -4.706 -4.310 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.588 -7.484 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.380 -8.654 -4.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.079 -7.731 -5.754 1.00 0.00 H new ATOM 112 N GLY A 9 5.197 -4.873 -2.877 1.00 0.00 N ATOM 113 CA GLY A 9 4.666 -4.036 -1.820 1.00 0.00 C ATOM 114 C GLY A 9 3.175 -4.228 -1.668 1.00 0.00 C ATOM 115 O GLY A 9 2.645 -4.246 -0.556 1.00 0.00 O ATOM 0 H GLY A 9 5.029 -4.528 -3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.164 -4.274 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.880 -2.990 -2.039 1.00 0.00 H new ATOM 119 N ARG A 10 2.506 -4.391 -2.801 1.00 0.00 N ATOM 120 CA ARG A 10 1.072 -4.604 -2.822 1.00 0.00 C ATOM 121 C ARG A 10 0.724 -5.882 -2.070 1.00 0.00 C ATOM 122 O ARG A 10 -0.324 -5.978 -1.439 1.00 0.00 O ATOM 123 CB ARG A 10 0.590 -4.687 -4.273 1.00 0.00 C ATOM 124 CG ARG A 10 -0.876 -5.043 -4.417 1.00 0.00 C ATOM 125 CD ARG A 10 -1.768 -3.835 -4.188 1.00 0.00 C ATOM 126 NE ARG A 10 -1.431 -2.724 -5.073 1.00 0.00 N ATOM 127 CZ ARG A 10 -1.829 -1.470 -4.868 1.00 0.00 C ATOM 128 NH1 ARG A 10 -2.573 -1.168 -3.812 1.00 0.00 N ATOM 129 NH2 ARG A 10 -1.482 -0.517 -5.721 1.00 0.00 N ATOM 0 H ARG A 10 2.941 -4.379 -3.723 1.00 0.00 H new ATOM 0 HA ARG A 10 0.573 -3.769 -2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.770 -3.729 -4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.187 -5.430 -4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.057 -5.447 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.133 -5.826 -3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.809 -4.119 -4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.679 -3.511 -3.151 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.859 -2.919 -5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.843 -1.898 -3.153 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.875 -0.206 -3.659 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.910 -0.744 -6.534 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.787 0.444 -5.564 1.00 0.00 H new ATOM 143 N ASN A 11 1.623 -6.860 -2.140 1.00 0.00 N ATOM 144 CA ASN A 11 1.433 -8.131 -1.472 1.00 0.00 C ATOM 145 C ASN A 11 1.397 -7.961 0.037 1.00 0.00 C ATOM 146 O ASN A 11 0.389 -8.249 0.666 1.00 0.00 O ATOM 147 CB ASN A 11 2.555 -9.085 -1.867 1.00 0.00 C ATOM 148 CG ASN A 11 2.439 -9.561 -3.301 1.00 0.00 C ATOM 149 OD1 ASN A 11 1.353 -9.904 -3.768 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.563 -9.585 -4.008 1.00 0.00 N ATOM 0 H ASN A 11 2.497 -6.788 -2.660 1.00 0.00 H new ATOM 0 HA ASN A 11 0.474 -8.545 -1.783 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.515 -8.587 -1.730 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.545 -9.947 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.548 -9.897 -4.979 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.441 -9.292 -3.580 1.00 0.00 H new ATOM 157 N ILE A 12 2.495 -7.494 0.618 1.00 0.00 N ATOM 158 CA ILE A 12 2.550 -7.301 2.064 1.00 0.00 C ATOM 159 C ILE A 12 1.416 -6.404 2.534 1.00 0.00 C ATOM 160 O ILE A 12 0.755 -6.701 3.527 1.00 0.00 O ATOM 161 CB ILE A 12 3.911 -6.719 2.514 1.00 0.00 C ATOM 162 CG1 ILE A 12 5.002 -7.788 2.410 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.831 -6.184 3.940 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.807 -7.709 1.132 1.00 0.00 C ATOM 0 H ILE A 12 3.349 -7.244 0.120 1.00 0.00 H new ATOM 0 HA ILE A 12 2.437 -8.283 2.524 1.00 0.00 H new ATOM 0 HB ILE A 12 4.163 -5.889 1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.676 -7.691 3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.541 -8.773 2.479 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.801 -5.781 4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.080 -5.396 3.991 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.556 -6.993 4.617 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.561 -8.496 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.144 -7.836 0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.297 -6.737 1.070 1.00 0.00 H new ATOM 176 N TYR A 13 1.183 -5.318 1.814 1.00 0.00 N ATOM 177 CA TYR A 13 0.116 -4.403 2.167 1.00 0.00 C ATOM 178 C TYR A 13 -1.234 -5.100 2.048 1.00 0.00 C ATOM 179 O TYR A 13 -2.133 -4.885 2.865 1.00 0.00 O ATOM 180 CB TYR A 13 0.169 -3.174 1.268 1.00 0.00 C ATOM 181 CG TYR A 13 -0.360 -1.920 1.924 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.726 -1.697 2.036 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.505 -0.962 2.435 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.215 -0.553 2.638 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.024 0.183 3.039 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.335 0.383 3.138 1.00 0.00 C ATOM 187 OH TYR A 13 -1.818 1.522 3.740 1.00 0.00 O ATOM 0 H TYR A 13 1.717 -5.052 0.986 1.00 0.00 H new ATOM 0 HA TYR A 13 0.246 -4.083 3.201 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.200 -3.005 0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.406 -3.371 0.363 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.418 -2.429 1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.571 -1.115 2.359 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.280 -0.393 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.711 0.918 3.432 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.377 1.646 4.606 1.00 0.00 H new ATOM 197 N ASN A 14 -1.365 -5.949 1.031 1.00 0.00 N ATOM 198 CA ASN A 14 -2.596 -6.687 0.810 1.00 0.00 C ATOM 199 C ASN A 14 -2.804 -7.726 1.905 1.00 0.00 C ATOM 200 O ASN A 14 -3.800 -7.680 2.627 1.00 0.00 O ATOM 201 CB ASN A 14 -2.566 -7.358 -0.560 1.00 0.00 C ATOM 202 CG ASN A 14 -3.137 -6.465 -1.643 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.722 -5.201 -1.650 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.942 -6.902 -2.466 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.631 -6.140 0.349 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.431 -5.987 0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.539 -7.622 -0.812 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.133 -8.288 -0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.234 -7.878 -2.425 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.317 -6.288 -3.189 1.00 0.00 H new ATOM 211 N THR A 15 -1.858 -8.656 2.041 1.00 0.00 N ATOM 212 CA THR A 15 -1.964 -9.684 3.073 1.00 0.00 C ATOM 213 C THR A 15 -2.094 -9.030 4.443 1.00 0.00 C ATOM 214 O THR A 15 -2.915 -9.437 5.261 1.00 0.00 O ATOM 215 CB THR A 15 -0.761 -10.631 3.045 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.610 -11.290 4.291 1.00 0.00 O ATOM 217 CG2 THR A 15 0.550 -9.945 2.734 1.00 0.00 C ATOM 0 H THR A 15 -1.023 -8.718 1.459 1.00 0.00 H new ATOM 0 HA THR A 15 -2.856 -10.278 2.872 1.00 0.00 H new ATOM 0 HB THR A 15 -0.979 -11.336 2.243 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.163 -11.891 4.252 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.354 -10.681 2.732 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.489 -9.471 1.754 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.753 -9.188 3.491 1.00 0.00 H new ATOM 225 N CYS A 16 -1.296 -7.994 4.678 1.00 0.00 N ATOM 226 CA CYS A 16 -1.348 -7.267 5.938 1.00 0.00 C ATOM 227 C CYS A 16 -2.782 -6.832 6.217 1.00 0.00 C ATOM 228 O CYS A 16 -3.334 -7.110 7.281 1.00 0.00 O ATOM 229 CB CYS A 16 -0.421 -6.052 5.874 1.00 0.00 C ATOM 230 SG CYS A 16 -0.733 -4.786 7.146 1.00 0.00 S ATOM 0 H CYS A 16 -0.608 -7.641 4.013 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.014 -7.916 6.748 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.610 -6.394 5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.517 -5.591 4.891 1.00 0.00 H new ATOM 235 N ARG A 17 -3.382 -6.162 5.238 1.00 0.00 N ATOM 236 CA ARG A 17 -4.758 -5.703 5.357 1.00 0.00 C ATOM 237 C ARG A 17 -5.692 -6.888 5.565 1.00 0.00 C ATOM 238 O ARG A 17 -6.722 -6.776 6.229 1.00 0.00 O ATOM 239 CB ARG A 17 -5.163 -4.943 4.098 1.00 0.00 C ATOM 240 CG ARG A 17 -5.298 -3.443 4.305 1.00 0.00 C ATOM 241 CD ARG A 17 -6.745 -3.041 4.542 1.00 0.00 C ATOM 242 NE ARG A 17 -7.055 -1.740 3.954 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.175 -1.528 2.645 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.012 -2.527 1.786 1.00 0.00 N ATOM 245 NH2 ARG A 17 -7.459 -0.314 2.194 1.00 0.00 N ATOM 0 H ARG A 17 -2.934 -5.925 4.353 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.833 -5.038 6.218 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.423 -5.128 3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.112 -5.338 3.736 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.690 -3.136 5.156 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.912 -2.918 3.431 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.405 -3.797 4.118 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.942 -3.011 5.614 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.187 -0.948 4.583 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.794 -3.463 2.128 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.105 -2.359 0.784 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.585 0.457 2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.551 -0.151 1.191 1.00 0.00 H new ATOM 259 N LEU A 18 -5.319 -8.024 4.986 1.00 0.00 N ATOM 260 CA LEU A 18 -6.108 -9.240 5.097 1.00 0.00 C ATOM 261 C LEU A 18 -6.298 -9.625 6.564 1.00 0.00 C ATOM 262 O LEU A 18 -7.247 -10.327 6.916 1.00 0.00 O ATOM 263 CB LEU A 18 -5.432 -10.376 4.310 1.00 0.00 C ATOM 264 CG LEU A 18 -4.735 -11.440 5.153 1.00 0.00 C ATOM 265 CD1 LEU A 18 -5.747 -12.415 5.739 1.00 0.00 C ATOM 266 CD2 LEU A 18 -3.696 -12.181 4.324 1.00 0.00 C ATOM 0 H LEU A 18 -4.469 -8.125 4.432 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.095 -9.063 4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.186 -10.864 3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.699 -9.938 3.632 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.227 -10.942 5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.227 -13.164 6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.451 -11.873 6.370 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.288 -12.907 4.931 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.209 -12.936 4.941 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.183 -12.664 3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.950 -11.475 3.959 1.00 0.00 H new ATOM 278 N GLY A 19 -5.392 -9.152 7.414 1.00 0.00 N ATOM 279 CA GLY A 19 -5.479 -9.446 8.830 1.00 0.00 C ATOM 280 C GLY A 19 -6.164 -8.338 9.608 1.00 0.00 C ATOM 281 O GLY A 19 -6.257 -8.397 10.833 1.00 0.00 O ATOM 0 H GLY A 19 -4.599 -8.570 7.146 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.026 -10.378 8.972 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.476 -9.601 9.229 1.00 0.00 H new ATOM 285 N GLY A 20 -6.646 -7.325 8.892 1.00 0.00 N ATOM 286 CA GLY A 20 -7.319 -6.215 9.534 1.00 0.00 C ATOM 287 C GLY A 20 -6.417 -5.454 10.482 1.00 0.00 C ATOM 288 O GLY A 20 -6.801 -5.170 11.616 1.00 0.00 O ATOM 0 H GLY A 20 -6.581 -7.256 7.876 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.695 -5.533 8.771 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.184 -6.588 10.083 1.00 0.00 H new ATOM 292 N GLY A 21 -5.215 -5.114 10.020 1.00 0.00 N ATOM 293 CA GLY A 21 -4.292 -4.382 10.849 1.00 0.00 C ATOM 294 C GLY A 21 -4.195 -2.931 10.442 1.00 0.00 C ATOM 295 O GLY A 21 -5.045 -2.418 9.714 1.00 0.00 O ATOM 0 H GLY A 21 -4.871 -5.336 9.086 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.610 -4.446 11.890 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.306 -4.842 10.788 1.00 0.00 H new ATOM 299 N SER A 22 -3.155 -2.274 10.916 1.00 0.00 N ATOM 300 CA SER A 22 -2.929 -0.867 10.607 1.00 0.00 C ATOM 301 C SER A 22 -2.511 -0.675 9.159 1.00 0.00 C ATOM 302 O SER A 22 -1.872 -1.540 8.560 1.00 0.00 O ATOM 303 CB SER A 22 -1.874 -0.263 11.532 1.00 0.00 C ATOM 304 OG SER A 22 -1.488 -1.178 12.542 1.00 0.00 O ATOM 0 H SER A 22 -2.447 -2.691 11.520 1.00 0.00 H new ATOM 0 HA SER A 22 -3.875 -0.350 10.765 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.000 0.028 10.949 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.267 0.644 11.991 1.00 0.00 H new ATOM 0 HG SER A 22 -0.811 -0.764 13.117 1.00 0.00 H new ATOM 310 N ARG A 23 -2.862 0.477 8.614 1.00 0.00 N ATOM 311 CA ARG A 23 -2.514 0.813 7.240 1.00 0.00 C ATOM 312 C ARG A 23 -1.022 1.087 7.121 1.00 0.00 C ATOM 313 O ARG A 23 -0.358 0.631 6.190 1.00 0.00 O ATOM 314 CB ARG A 23 -3.316 2.028 6.767 1.00 0.00 C ATOM 315 CG ARG A 23 -4.079 1.786 5.474 1.00 0.00 C ATOM 316 CD ARG A 23 -5.539 1.456 5.742 1.00 0.00 C ATOM 317 NE ARG A 23 -6.378 2.652 5.750 1.00 0.00 N ATOM 318 CZ ARG A 23 -7.708 2.623 5.799 1.00 0.00 C ATOM 319 NH1 ARG A 23 -8.353 1.464 5.844 1.00 0.00 N ATOM 320 NH2 ARG A 23 -8.395 3.758 5.803 1.00 0.00 N ATOM 0 H ARG A 23 -3.390 1.200 9.103 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.763 -0.037 6.604 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.021 2.314 7.547 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.637 2.869 6.627 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.015 2.671 4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.615 0.967 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.900 0.765 4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.625 0.946 6.702 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.918 3.562 5.716 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.830 0.589 5.841 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.372 1.449 5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.904 4.651 5.769 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.414 3.737 5.840 1.00 0.00 H new ATOM 334 N GLU A 24 -0.515 1.847 8.078 1.00 0.00 N ATOM 335 CA GLU A 24 0.895 2.219 8.117 1.00 0.00 C ATOM 336 C GLU A 24 1.782 1.024 8.454 1.00 0.00 C ATOM 337 O GLU A 24 2.948 0.978 8.061 1.00 0.00 O ATOM 338 CB GLU A 24 1.114 3.329 9.149 1.00 0.00 C ATOM 339 CG GLU A 24 0.160 3.250 10.330 1.00 0.00 C ATOM 340 CD GLU A 24 0.673 3.991 11.549 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.987 5.193 11.427 1.00 0.00 O ATOM 342 OE2 GLU A 24 0.762 3.366 12.628 1.00 0.00 O ATOM 0 H GLU A 24 -1.066 2.224 8.849 1.00 0.00 H new ATOM 0 HA GLU A 24 1.172 2.577 7.125 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.139 3.278 9.515 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.998 4.297 8.661 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.806 3.663 10.039 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.005 2.204 10.589 1.00 0.00 H new ATOM 349 N ARG A 25 1.231 0.062 9.188 1.00 0.00 N ATOM 350 CA ARG A 25 1.986 -1.123 9.579 1.00 0.00 C ATOM 351 C ARG A 25 2.561 -1.827 8.357 1.00 0.00 C ATOM 352 O ARG A 25 3.745 -2.159 8.317 1.00 0.00 O ATOM 353 CB ARG A 25 1.097 -2.085 10.368 1.00 0.00 C ATOM 354 CG ARG A 25 1.876 -3.084 11.207 1.00 0.00 C ATOM 355 CD ARG A 25 0.981 -3.780 12.220 1.00 0.00 C ATOM 356 NE ARG A 25 1.727 -4.234 13.391 1.00 0.00 N ATOM 357 CZ ARG A 25 2.600 -5.238 13.369 1.00 0.00 C ATOM 358 NH1 ARG A 25 2.839 -5.896 12.242 1.00 0.00 N ATOM 359 NH2 ARG A 25 3.236 -5.585 14.479 1.00 0.00 N ATOM 0 H ARG A 25 0.268 0.080 9.523 1.00 0.00 H new ATOM 0 HA ARG A 25 2.812 -0.804 10.214 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.441 -1.508 11.021 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.457 -2.628 9.673 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.336 -3.827 10.556 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.685 -2.571 11.727 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.192 -3.097 12.536 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.494 -4.633 11.747 1.00 0.00 H new ATOM 0 HE ARG A 25 1.570 -3.754 14.277 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.352 -5.633 11.385 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.510 -6.665 12.233 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.056 -5.083 15.348 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.905 -6.354 14.464 1.00 0.00 H new ATOM 373 N CYS A 26 1.714 -2.044 7.359 1.00 0.00 N ATOM 374 CA CYS A 26 2.144 -2.702 6.129 1.00 0.00 C ATOM 375 C CYS A 26 3.057 -1.780 5.333 1.00 0.00 C ATOM 376 O CYS A 26 4.059 -2.217 4.769 1.00 0.00 O ATOM 377 CB CYS A 26 0.952 -3.134 5.261 1.00 0.00 C ATOM 378 SG CYS A 26 -0.676 -3.062 6.084 1.00 0.00 S ATOM 0 H CYS A 26 0.730 -1.776 7.375 1.00 0.00 H new ATOM 0 HA CYS A 26 2.690 -3.601 6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.921 -2.501 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.123 -4.155 4.919 1.00 0.00 H new ATOM 383 N ALA A 27 2.706 -0.498 5.298 1.00 0.00 N ATOM 384 CA ALA A 27 3.498 0.490 4.579 1.00 0.00 C ATOM 385 C ALA A 27 4.949 0.452 5.042 1.00 0.00 C ATOM 386 O ALA A 27 5.870 0.427 4.229 1.00 0.00 O ATOM 387 CB ALA A 27 2.910 1.880 4.766 1.00 0.00 C ATOM 0 H ALA A 27 1.878 -0.121 5.760 1.00 0.00 H new ATOM 0 HA ALA A 27 3.473 0.247 3.517 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.514 2.607 4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.889 1.898 4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.905 2.133 5.826 1.00 0.00 H new ATOM 393 N SER A 28 5.144 0.430 6.357 1.00 0.00 N ATOM 394 CA SER A 28 6.482 0.374 6.924 1.00 0.00 C ATOM 395 C SER A 28 7.108 -0.993 6.666 1.00 0.00 C ATOM 396 O SER A 28 8.330 -1.129 6.600 1.00 0.00 O ATOM 397 CB SER A 28 6.437 0.656 8.427 1.00 0.00 C ATOM 398 OG SER A 28 5.391 -0.067 9.051 1.00 0.00 O ATOM 0 H SER A 28 4.393 0.450 7.046 1.00 0.00 H new ATOM 0 HA SER A 28 7.094 1.138 6.444 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.391 0.385 8.880 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.296 1.724 8.596 1.00 0.00 H new ATOM 0 HG SER A 28 5.141 -0.830 8.490 1.00 0.00 H new ATOM 404 N LEU A 29 6.253 -2.003 6.520 1.00 0.00 N ATOM 405 CA LEU A 29 6.704 -3.366 6.268 1.00 0.00 C ATOM 406 C LEU A 29 7.288 -3.499 4.865 1.00 0.00 C ATOM 407 O LEU A 29 8.445 -3.884 4.697 1.00 0.00 O ATOM 408 CB LEU A 29 5.536 -4.342 6.436 1.00 0.00 C ATOM 409 CG LEU A 29 5.882 -5.667 7.116 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.743 -6.528 6.204 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.585 -5.419 8.442 1.00 0.00 C ATOM 0 H LEU A 29 5.240 -1.900 6.573 1.00 0.00 H new ATOM 0 HA LEU A 29 7.485 -3.605 6.990 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.754 -3.850 7.014 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.119 -4.556 5.452 1.00 0.00 H new ATOM 0 HG LEU A 29 4.954 -6.203 7.316 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.979 -7.467 6.706 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.201 -6.736 5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.667 -5.999 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.823 -6.373 8.911 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.505 -4.861 8.267 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.931 -4.845 9.099 1.00 0.00 H new ATOM 423 N SER A 30 6.475 -3.185 3.861 1.00 0.00 N ATOM 424 CA SER A 30 6.907 -3.278 2.471 1.00 0.00 C ATOM 425 C SER A 30 7.463 -1.947 1.973 1.00 0.00 C ATOM 426 O SER A 30 8.552 -1.894 1.403 1.00 0.00 O ATOM 427 CB SER A 30 5.744 -3.727 1.585 1.00 0.00 C ATOM 428 OG SER A 30 6.008 -4.991 1.004 1.00 0.00 O ATOM 0 H SER A 30 5.515 -2.864 3.984 1.00 0.00 H new ATOM 0 HA SER A 30 7.705 -4.019 2.416 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.830 -3.778 2.177 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.574 -2.990 0.800 1.00 0.00 H new ATOM 0 HG SER A 30 6.939 -5.024 0.701 1.00 0.00 H new ATOM 434 N GLY A 31 6.706 -0.876 2.188 1.00 0.00 N ATOM 435 CA GLY A 31 7.139 0.438 1.750 1.00 0.00 C ATOM 436 C GLY A 31 6.181 1.056 0.751 1.00 0.00 C ATOM 437 O GLY A 31 6.596 1.792 -0.143 1.00 0.00 O ATOM 0 H GLY A 31 5.801 -0.895 2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.232 1.095 2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.129 0.361 1.301 1.00 0.00 H new ATOM 441 N CYS A 32 4.896 0.753 0.903 1.00 0.00 N ATOM 442 CA CYS A 32 3.873 1.277 0.010 1.00 0.00 C ATOM 443 C CYS A 32 3.378 2.638 0.485 1.00 0.00 C ATOM 444 O CYS A 32 3.887 3.189 1.461 1.00 0.00 O ATOM 445 CB CYS A 32 2.706 0.295 -0.074 1.00 0.00 C ATOM 446 SG CYS A 32 3.002 -1.114 -1.187 1.00 0.00 S ATOM 0 H CYS A 32 4.539 0.145 1.640 1.00 0.00 H new ATOM 0 HA CYS A 32 4.312 1.402 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.491 -0.084 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.818 0.830 -0.410 1.00 0.00 H new ATOM 451 N LYS A 33 2.379 3.174 -0.209 1.00 0.00 N ATOM 452 CA LYS A 33 1.815 4.470 0.142 1.00 0.00 C ATOM 453 C LYS A 33 0.347 4.547 -0.261 1.00 0.00 C ATOM 454 O LYS A 33 -0.109 3.792 -1.119 1.00 0.00 O ATOM 455 CB LYS A 33 2.603 5.594 -0.535 1.00 0.00 C ATOM 456 CG LYS A 33 2.367 6.963 0.080 1.00 0.00 C ATOM 457 CD LYS A 33 2.861 7.024 1.516 1.00 0.00 C ATOM 458 CE LYS A 33 4.350 6.733 1.608 1.00 0.00 C ATOM 459 NZ LYS A 33 4.999 7.503 2.705 1.00 0.00 N ATOM 0 H LYS A 33 1.944 2.730 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 33 1.885 4.590 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.667 5.361 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.334 5.629 -1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.877 7.722 -0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.303 7.197 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.656 8.011 1.930 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.311 6.304 2.122 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.502 5.666 1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.827 6.979 0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.014 7.277 2.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.876 8.521 2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.561 7.249 3.613 1.00 0.00 H new ATOM 473 N ILE A 34 -0.387 5.461 0.360 1.00 0.00 N ATOM 474 CA ILE A 34 -1.805 5.631 0.062 1.00 0.00 C ATOM 475 C ILE A 34 -2.004 6.614 -1.086 1.00 0.00 C ATOM 476 O ILE A 34 -1.130 7.430 -1.377 1.00 0.00 O ATOM 477 CB ILE A 34 -2.588 6.129 1.294 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.086 5.442 2.569 1.00 0.00 C ATOM 479 CG2 ILE A 34 -4.077 5.885 1.108 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.030 3.932 2.467 1.00 0.00 C ATOM 0 H ILE A 34 -0.026 6.096 1.072 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.189 4.652 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.422 7.201 1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.091 5.818 2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.737 5.717 3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.617 6.242 1.985 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.426 6.420 0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.258 4.818 0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.666 3.517 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.028 3.544 2.262 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.356 3.647 1.659 1.00 0.00 H new ATOM 492 N ILE A 35 -3.158 6.528 -1.740 1.00 0.00 N ATOM 493 CA ILE A 35 -3.465 7.412 -2.860 1.00 0.00 C ATOM 494 C ILE A 35 -3.555 8.863 -2.405 1.00 0.00 C ATOM 495 O ILE A 35 -3.711 9.146 -1.218 1.00 0.00 O ATOM 496 CB ILE A 35 -4.788 7.030 -3.560 1.00 0.00 C ATOM 497 CG1 ILE A 35 -4.951 5.508 -3.637 1.00 0.00 C ATOM 498 CG2 ILE A 35 -4.840 7.637 -4.954 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.750 4.799 -4.224 1.00 0.00 C ATOM 0 H ILE A 35 -3.894 5.858 -1.515 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.647 7.297 -3.571 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.612 7.429 -2.969 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.138 5.120 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.830 5.275 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.777 7.360 -5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.776 8.723 -4.881 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.004 7.264 -5.545 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.937 3.725 -4.247 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.575 5.159 -5.238 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.872 5.001 -3.610 1.00 0.00 H new ATOM 511 N SER A 36 -3.460 9.778 -3.363 1.00 0.00 N ATOM 512 CA SER A 36 -3.534 11.204 -3.075 1.00 0.00 C ATOM 513 C SER A 36 -4.146 11.950 -4.255 1.00 0.00 C ATOM 514 O SER A 36 -3.432 12.437 -5.132 1.00 0.00 O ATOM 515 CB SER A 36 -2.143 11.760 -2.768 1.00 0.00 C ATOM 516 OG SER A 36 -1.645 11.242 -1.546 1.00 0.00 O ATOM 0 H SER A 36 -3.331 9.555 -4.350 1.00 0.00 H new ATOM 0 HA SER A 36 -4.168 11.347 -2.200 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.460 11.507 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.186 12.848 -2.715 1.00 0.00 H new ATOM 0 HG SER A 36 -0.754 11.611 -1.373 1.00 0.00 H new ATOM 522 N ALA A 37 -5.474 12.027 -4.276 1.00 0.00 N ATOM 523 CA ALA A 37 -6.185 12.704 -5.355 1.00 0.00 C ATOM 524 C ALA A 37 -6.116 11.887 -6.639 1.00 0.00 C ATOM 525 O ALA A 37 -5.776 12.407 -7.701 1.00 0.00 O ATOM 526 CB ALA A 37 -5.613 14.096 -5.584 1.00 0.00 C ATOM 0 H ALA A 37 -6.079 11.629 -3.558 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.231 12.803 -5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.157 14.584 -6.393 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.713 14.685 -4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.559 14.017 -5.851 1.00 0.00 H new ATOM 532 N SER A 38 -6.434 10.598 -6.533 1.00 0.00 N ATOM 533 CA SER A 38 -6.403 9.697 -7.682 1.00 0.00 C ATOM 534 C SER A 38 -4.969 9.322 -8.042 1.00 0.00 C ATOM 535 O SER A 38 -4.621 8.141 -8.086 1.00 0.00 O ATOM 536 CB SER A 38 -7.096 10.331 -8.887 1.00 0.00 C ATOM 537 OG SER A 38 -8.025 11.322 -8.484 1.00 0.00 O ATOM 0 H SER A 38 -6.717 10.154 -5.660 1.00 0.00 H new ATOM 0 HA SER A 38 -6.940 8.789 -7.407 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.350 10.775 -9.546 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.610 9.560 -9.461 1.00 0.00 H new ATOM 0 HG SER A 38 -7.575 12.191 -8.436 1.00 0.00 H new ATOM 543 N THR A 39 -4.136 10.328 -8.294 1.00 0.00 N ATOM 544 CA THR A 39 -2.740 10.092 -8.643 1.00 0.00 C ATOM 545 C THR A 39 -1.929 9.722 -7.406 1.00 0.00 C ATOM 546 O THR A 39 -2.099 10.316 -6.341 1.00 0.00 O ATOM 547 CB THR A 39 -2.141 11.332 -9.308 1.00 0.00 C ATOM 548 OG1 THR A 39 -0.740 11.192 -9.460 1.00 0.00 O ATOM 549 CG2 THR A 39 -2.394 12.608 -8.535 1.00 0.00 C ATOM 0 H THR A 39 -4.403 11.312 -8.263 1.00 0.00 H new ATOM 0 HA THR A 39 -2.701 9.259 -9.345 1.00 0.00 H new ATOM 0 HB THR A 39 -2.638 11.409 -10.275 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.376 11.994 -9.889 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.942 13.448 -9.062 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.468 12.771 -8.444 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.954 12.525 -7.541 1.00 0.00 H new ATOM 557 N CYS A 40 -1.049 8.736 -7.551 1.00 0.00 N ATOM 558 CA CYS A 40 -0.216 8.289 -6.441 1.00 0.00 C ATOM 559 C CYS A 40 0.643 9.433 -5.907 1.00 0.00 C ATOM 560 O CYS A 40 1.032 10.330 -6.656 1.00 0.00 O ATOM 561 CB CYS A 40 0.674 7.126 -6.881 1.00 0.00 C ATOM 562 SG CYS A 40 -0.146 5.501 -6.820 1.00 0.00 S ATOM 0 H CYS A 40 -0.895 8.233 -8.425 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.873 7.951 -5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.018 7.310 -7.899 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.559 7.099 -6.246 1.00 0.00 H new ATOM 567 N PRO A 41 0.949 9.418 -4.598 1.00 0.00 N ATOM 568 CA PRO A 41 1.764 10.460 -3.964 1.00 0.00 C ATOM 569 C PRO A 41 3.142 10.590 -4.604 1.00 0.00 C ATOM 570 O PRO A 41 3.421 11.564 -5.303 1.00 0.00 O ATOM 571 CB PRO A 41 1.888 9.996 -2.505 1.00 0.00 C ATOM 572 CG PRO A 41 1.507 8.553 -2.513 1.00 0.00 C ATOM 573 CD PRO A 41 0.525 8.390 -3.636 1.00 0.00 C ATOM 0 HA PRO A 41 1.309 11.445 -4.068 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.904 10.132 -2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.232 10.572 -1.853 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.381 7.920 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.063 8.262 -1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.569 7.390 -4.068 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.500 8.548 -3.302 1.00 0.00 H new ATOM 581 N SER A 42 4.002 9.606 -4.361 1.00 0.00 N ATOM 582 CA SER A 42 5.350 9.617 -4.914 1.00 0.00 C ATOM 583 C SER A 42 5.314 9.649 -6.441 1.00 0.00 C ATOM 584 O SER A 42 5.437 10.712 -7.049 1.00 0.00 O ATOM 585 CB SER A 42 6.134 8.394 -4.430 1.00 0.00 C ATOM 586 OG SER A 42 6.690 8.619 -3.146 1.00 0.00 O ATOM 0 H SER A 42 3.789 8.792 -3.785 1.00 0.00 H new ATOM 0 HA SER A 42 5.852 10.519 -4.565 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.476 7.526 -4.397 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.930 8.164 -5.139 1.00 0.00 H new ATOM 0 HG SER A 42 7.129 7.801 -2.832 1.00 0.00 H new ATOM 592 N ASP A 43 5.142 8.481 -7.055 1.00 0.00 N ATOM 593 CA ASP A 43 5.088 8.380 -8.511 1.00 0.00 C ATOM 594 C ASP A 43 4.981 6.923 -8.952 1.00 0.00 C ATOM 595 O ASP A 43 5.590 6.515 -9.941 1.00 0.00 O ATOM 596 CB ASP A 43 6.328 9.030 -9.136 1.00 0.00 C ATOM 597 CG ASP A 43 6.035 10.405 -9.704 1.00 0.00 C ATOM 598 OD1 ASP A 43 4.916 10.608 -10.221 1.00 0.00 O ATOM 599 OD2 ASP A 43 6.925 11.279 -9.631 1.00 0.00 O ATOM 0 H ASP A 43 5.038 7.591 -6.567 1.00 0.00 H new ATOM 0 HA ASP A 43 4.199 8.909 -8.855 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.112 9.110 -8.383 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.712 8.387 -9.928 1.00 0.00 H new ATOM 604 N TYR A 44 4.200 6.140 -8.213 1.00 0.00 N ATOM 605 CA TYR A 44 4.016 4.729 -8.532 1.00 0.00 C ATOM 606 C TYR A 44 2.726 4.514 -9.321 1.00 0.00 C ATOM 607 O TYR A 44 1.706 5.143 -9.040 1.00 0.00 O ATOM 608 CB TYR A 44 3.990 3.888 -7.254 1.00 0.00 C ATOM 609 CG TYR A 44 4.955 4.361 -6.189 1.00 0.00 C ATOM 610 CD1 TYR A 44 6.274 4.662 -6.504 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.546 4.508 -4.870 1.00 0.00 C ATOM 612 CE1 TYR A 44 7.158 5.094 -5.532 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.423 4.941 -3.894 1.00 0.00 C ATOM 614 CZ TYR A 44 6.728 5.232 -4.230 1.00 0.00 C ATOM 615 OH TYR A 44 7.604 5.663 -3.262 1.00 0.00 O ATOM 0 H TYR A 44 3.686 6.458 -7.391 1.00 0.00 H new ATOM 0 HA TYR A 44 4.858 4.412 -9.147 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.980 3.898 -6.845 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.222 2.853 -7.507 1.00 0.00 H new ATOM 0 HD1 TYR A 44 6.614 4.557 -7.524 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.525 4.280 -4.602 1.00 0.00 H new ATOM 0 HE1 TYR A 44 8.181 5.322 -5.792 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.088 5.051 -2.873 1.00 0.00 H new ATOM 0 HH TYR A 44 7.142 5.707 -2.399 1.00 0.00 H new ATOM 625 N PRO A 45 2.755 3.623 -10.327 1.00 0.00 N ATOM 626 CA PRO A 45 1.593 3.332 -11.160 1.00 0.00 C ATOM 627 C PRO A 45 0.721 2.211 -10.597 1.00 0.00 C ATOM 628 O PRO A 45 -0.044 1.587 -11.331 1.00 0.00 O ATOM 629 CB PRO A 45 2.239 2.895 -12.469 1.00 0.00 C ATOM 630 CG PRO A 45 3.499 2.209 -12.053 1.00 0.00 C ATOM 631 CD PRO A 45 3.928 2.834 -10.745 1.00 0.00 C ATOM 0 HA PRO A 45 0.919 4.184 -11.243 1.00 0.00 H new ATOM 0 HB2 PRO A 45 1.588 2.224 -13.028 1.00 0.00 H new ATOM 0 HB3 PRO A 45 2.446 3.749 -13.114 1.00 0.00 H new ATOM 0 HG2 PRO A 45 3.334 1.138 -11.934 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.273 2.330 -12.811 1.00 0.00 H new ATOM 0 HD2 PRO A 45 4.184 2.076 -10.005 1.00 0.00 H new ATOM 0 HD3 PRO A 45 4.808 3.464 -10.873 1.00 0.00 H new ATOM 639 N LYS A 46 0.839 1.955 -9.296 1.00 0.00 N ATOM 640 CA LYS A 46 0.057 0.909 -8.655 1.00 0.00 C ATOM 641 C LYS A 46 -0.917 1.503 -7.644 1.00 0.00 C ATOM 642 O LYS A 46 -0.494 2.379 -6.863 1.00 0.00 O ATOM 643 CB LYS A 46 0.979 -0.099 -7.969 1.00 0.00 C ATOM 644 CG LYS A 46 0.641 -1.546 -8.285 1.00 0.00 C ATOM 645 CD LYS A 46 1.208 -1.970 -9.629 1.00 0.00 C ATOM 646 CE LYS A 46 0.319 -3.000 -10.309 1.00 0.00 C ATOM 647 NZ LYS A 46 -0.968 -2.407 -10.764 1.00 0.00 N ATOM 648 OXT LYS A 46 -2.095 1.089 -7.646 1.00 0.00 O ATOM 0 H LYS A 46 1.468 2.458 -8.669 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.518 0.394 -9.425 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.008 0.099 -8.270 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.928 0.050 -6.890 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.037 -2.192 -7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.441 -1.675 -8.288 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.313 -1.097 -10.273 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.206 -2.385 -9.489 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.845 -3.426 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.118 -3.819 -9.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.381 -3.004 -11.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.627 -2.349 -9.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.797 -1.453 -11.141 1.00 0.00 H new