USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 18 ASN : amide:sc=-0.000224 X(o=-0.053,f=-0.049) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.053 K(o=-0.053,f=-1.6!) USER MOD Set 2.1: A 12 SER OG : rot -77:sc= 0.314 USER MOD Set 2.2: B 33 ASN : amide:sc= 0.296 X(o=0.61,f=0.21) USER MOD Set 3.1: A 5 GLN : amide:sc= 0.114 X(o=0.71,f=0.25) USER MOD Set 3.2: A 15 GLN : amide:sc= -0.0121 K(o=0.71,f=-0.52) USER MOD Set 3.3: A 19 TYR OH : rot -173:sc= 0.605 USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.0887 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -86:sc= 1.27 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : B 34 GLN : amide:sc= -0.425 X(o=-0.42,f=0) USER MOD Single : B 35 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.33) USER MOD Single : B 39 SER OG : rot 180:sc= 0.102 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.131 0.809 -3.184 1.00 25.00 N ATOM 2 CA GLY A 1 3.257 0.694 -2.191 1.00 25.00 C ATOM 3 C GLY A 1 4.133 -0.585 -2.252 1.00 25.00 C ATOM 4 O GLY A 1 3.875 -1.584 -2.918 1.00 25.00 O ATOM 0 H1 GLY A 1 2.040 1.798 -3.492 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.332 0.207 -4.008 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.243 0.502 -2.739 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.910 1.557 -2.321 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.832 0.764 -1.190 1.00 25.00 H new ATOM 9 N ILE A 2 5.214 -0.494 -1.446 1.00 25.00 N ATOM 10 CA ILE A 2 6.219 -1.581 -1.333 1.00 25.00 C ATOM 11 C ILE A 2 5.555 -2.920 -0.902 1.00 25.00 C ATOM 12 O ILE A 2 5.872 -3.975 -1.472 1.00 25.00 O ATOM 13 CB ILE A 2 7.400 -1.243 -0.314 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.449 -2.373 -0.364 1.00 25.00 C ATOM 15 CG2 ILE A 2 6.890 -0.993 1.161 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.774 -2.047 0.386 1.00 25.00 C ATOM 0 H ILE A 2 5.415 0.319 -0.864 1.00 25.00 H new ATOM 0 HA ILE A 2 6.651 -1.680 -2.329 1.00 25.00 H new ATOM 0 HB ILE A 2 7.857 -0.304 -0.627 1.00 25.00 H new ATOM 0 HG12 ILE A 2 8.015 -3.276 0.065 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.679 -2.594 -1.406 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.739 -0.768 1.806 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.196 -0.153 1.168 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.383 -1.886 1.527 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.457 -2.892 0.303 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.235 -1.164 -0.056 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.559 -1.856 1.438 1.00 25.00 H new ATOM 28 N VAL A 3 4.611 -2.859 0.032 1.00 25.00 N ATOM 29 CA VAL A 3 3.936 -4.062 0.527 1.00 25.00 C ATOM 30 C VAL A 3 3.091 -4.638 -0.572 1.00 25.00 C ATOM 31 O VAL A 3 3.236 -5.793 -0.943 1.00 25.00 O ATOM 32 CB VAL A 3 3.030 -3.781 1.811 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.262 -5.002 2.204 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.854 -3.235 3.007 1.00 25.00 C ATOM 0 H VAL A 3 4.294 -1.991 0.464 1.00 25.00 H new ATOM 0 HA VAL A 3 4.708 -4.768 0.833 1.00 25.00 H new ATOM 0 HB VAL A 3 2.320 -3.003 1.532 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.653 -4.782 3.081 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.616 -5.306 1.381 1.00 25.00 H new ATOM 0 HG13 VAL A 3 2.956 -5.809 2.437 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.192 -3.060 3.855 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.617 -3.962 3.286 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.333 -2.298 2.721 1.00 25.00 H new ATOM 44 N GLU A 4 2.254 -3.810 -1.165 1.00 25.00 N ATOM 45 CA GLU A 4 1.418 -4.220 -2.311 1.00 25.00 C ATOM 46 C GLU A 4 2.255 -4.876 -3.406 1.00 25.00 C ATOM 47 O GLU A 4 1.921 -5.956 -3.852 1.00 25.00 O ATOM 48 CB GLU A 4 0.627 -3.000 -2.849 1.00 25.00 C ATOM 49 CG GLU A 4 -0.304 -2.365 -1.781 1.00 25.00 C ATOM 50 CD GLU A 4 -1.058 -1.204 -2.305 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.792 -0.075 -2.007 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.030 -1.497 -3.090 1.00 25.00 O ATOM 0 H GLU A 4 2.124 -2.839 -0.881 1.00 25.00 H new ATOM 0 HA GLU A 4 0.704 -4.970 -1.970 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.329 -2.247 -3.206 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.030 -3.310 -3.706 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.006 -3.118 -1.422 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.292 -2.050 -0.925 1.00 25.00 H new ATOM 60 N GLN A 5 3.369 -4.263 -3.817 1.00 25.00 N ATOM 61 CA GLN A 5 4.199 -4.855 -4.889 1.00 25.00 C ATOM 62 C GLN A 5 4.775 -6.229 -4.481 1.00 25.00 C ATOM 63 O GLN A 5 4.564 -7.226 -5.181 1.00 25.00 O ATOM 64 CB GLN A 5 5.327 -3.880 -5.264 1.00 25.00 C ATOM 65 CG GLN A 5 6.088 -4.191 -6.618 1.00 25.00 C ATOM 66 CD GLN A 5 7.122 -5.275 -6.446 1.00 25.00 C ATOM 67 OE1 GLN A 5 7.938 -5.244 -5.533 1.00 25.00 O ATOM 68 NE2 GLN A 5 7.098 -6.254 -7.321 1.00 25.00 N ATOM 0 H GLN A 5 3.717 -3.381 -3.441 1.00 25.00 H new ATOM 0 HA GLN A 5 3.563 -5.024 -5.758 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.907 -2.876 -5.328 1.00 25.00 H new ATOM 0 HB3 GLN A 5 6.056 -3.869 -4.454 1.00 25.00 H new ATOM 0 HG2 GLN A 5 5.368 -4.494 -7.378 1.00 25.00 H new ATOM 0 HG3 GLN A 5 6.571 -3.283 -6.980 1.00 25.00 H new ATOM 0 HE21 GLN A 5 6.406 -6.251 -8.070 1.00 25.00 H new ATOM 0 HE22 GLN A 5 7.771 -7.017 -7.251 1.00 25.00 H new ATOM 77 N CYS A 6 5.487 -6.325 -3.356 1.00 25.00 N ATOM 78 CA CYS A 6 6.123 -7.608 -2.975 1.00 25.00 C ATOM 79 C CYS A 6 5.157 -8.656 -2.405 1.00 25.00 C ATOM 80 O CYS A 6 5.529 -9.840 -2.321 1.00 25.00 O ATOM 81 CB CYS A 6 7.245 -7.358 -2.014 1.00 25.00 C ATOM 82 SG CYS A 6 8.814 -6.931 -2.831 1.00 25.00 S ATOM 0 H CYS A 6 5.641 -5.558 -2.702 1.00 25.00 H new ATOM 0 HA CYS A 6 6.503 -8.037 -3.902 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.963 -6.549 -1.340 1.00 25.00 H new ATOM 0 HB3 CYS A 6 7.393 -8.247 -1.401 1.00 25.00 H new ATOM 87 N CYS A 7 3.961 -8.279 -1.979 1.00 25.00 N ATOM 88 CA CYS A 7 3.019 -9.266 -1.467 1.00 25.00 C ATOM 89 C CYS A 7 2.188 -9.894 -2.598 1.00 25.00 C ATOM 90 O CYS A 7 2.008 -11.102 -2.586 1.00 25.00 O ATOM 91 CB CYS A 7 2.084 -8.607 -0.411 1.00 25.00 C ATOM 92 SG CYS A 7 1.172 -9.825 0.606 1.00 25.00 S ATOM 0 H CYS A 7 3.623 -7.317 -1.976 1.00 25.00 H new ATOM 0 HA CYS A 7 3.590 -10.065 -0.995 1.00 25.00 H new ATOM 0 HB2 CYS A 7 2.679 -7.970 0.244 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.369 -7.961 -0.921 1.00 25.00 H new ATOM 97 N THR A 8 1.738 -9.103 -3.553 1.00 25.00 N ATOM 98 CA THR A 8 0.863 -9.605 -4.607 1.00 25.00 C ATOM 99 C THR A 8 1.643 -10.360 -5.706 1.00 25.00 C ATOM 100 O THR A 8 1.081 -11.184 -6.418 1.00 25.00 O ATOM 101 CB THR A 8 0.105 -8.446 -5.294 1.00 25.00 C ATOM 102 OG1 THR A 8 1.046 -7.535 -5.821 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.825 -7.724 -4.314 1.00 25.00 C ATOM 0 H THR A 8 1.961 -8.110 -3.625 1.00 25.00 H new ATOM 0 HA THR A 8 0.169 -10.288 -4.117 1.00 25.00 H new ATOM 0 HB THR A 8 -0.512 -8.858 -6.092 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.300 -6.890 -5.128 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.342 -6.915 -4.831 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.557 -8.429 -3.921 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.239 -7.313 -3.492 1.00 25.00 H new ATOM 111 N SER A 9 2.934 -10.154 -5.763 1.00 25.00 N ATOM 112 CA SER A 9 3.768 -10.851 -6.719 1.00 25.00 C ATOM 113 C SER A 9 5.118 -11.148 -6.080 1.00 25.00 C ATOM 114 O SER A 9 5.484 -10.554 -5.118 1.00 25.00 O ATOM 115 CB SER A 9 3.986 -10.051 -7.975 1.00 25.00 C ATOM 116 OG SER A 9 4.686 -10.817 -8.927 1.00 25.00 O ATOM 0 H SER A 9 3.436 -9.506 -5.156 1.00 25.00 H new ATOM 0 HA SER A 9 3.255 -11.772 -6.996 1.00 25.00 H new ATOM 0 HB2 SER A 9 3.026 -9.737 -8.385 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.546 -9.145 -7.744 1.00 25.00 H new ATOM 0 HG SER A 9 4.820 -10.286 -9.740 1.00 25.00 H new ATOM 122 N ILE A 10 5.809 -12.175 -6.560 1.00 25.00 N ATOM 123 CA ILE A 10 7.068 -12.584 -5.964 1.00 25.00 C ATOM 124 C ILE A 10 8.117 -11.620 -6.501 1.00 25.00 C ATOM 125 O ILE A 10 8.378 -11.505 -7.704 1.00 25.00 O ATOM 126 CB ILE A 10 7.475 -14.100 -6.310 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.465 -15.082 -5.669 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.885 -14.428 -5.758 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.639 -16.611 -5.993 1.00 25.00 C ATOM 0 H ILE A 10 5.516 -12.737 -7.359 1.00 25.00 H new ATOM 0 HA ILE A 10 6.985 -12.553 -4.878 1.00 25.00 H new ATOM 0 HB ILE A 10 7.470 -14.207 -7.395 1.00 25.00 H new ATOM 0 HG12 ILE A 10 6.515 -14.959 -4.587 1.00 25.00 H new ATOM 0 HG13 ILE A 10 5.463 -14.784 -5.977 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.141 -15.459 -6.003 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.617 -13.756 -6.206 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.891 -14.300 -4.676 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.866 -17.182 -5.479 1.00 25.00 H new ATOM 0 HD12 ILE A 10 6.552 -16.767 -7.068 1.00 25.00 H new ATOM 0 HD13 ILE A 10 7.620 -16.945 -5.656 1.00 25.00 H new ATOM 141 N CYS A 11 8.732 -10.905 -5.552 1.00 25.00 N ATOM 142 CA CYS A 11 9.759 -9.936 -5.899 1.00 25.00 C ATOM 143 C CYS A 11 11.141 -10.550 -5.601 1.00 25.00 C ATOM 144 O CYS A 11 11.250 -11.457 -4.754 1.00 25.00 O ATOM 145 CB CYS A 11 9.500 -8.625 -5.153 1.00 25.00 C ATOM 146 SG CYS A 11 9.571 -8.719 -3.377 1.00 25.00 S ATOM 0 H CYS A 11 8.535 -10.982 -4.554 1.00 25.00 H new ATOM 0 HA CYS A 11 9.735 -9.695 -6.962 1.00 25.00 H new ATOM 0 HB2 CYS A 11 10.229 -7.887 -5.489 1.00 25.00 H new ATOM 0 HB3 CYS A 11 8.516 -8.254 -5.440 1.00 25.00 H new ATOM 151 N SER A 12 12.157 -10.025 -6.251 1.00 25.00 N ATOM 152 CA SER A 12 13.512 -10.571 -6.145 1.00 25.00 C ATOM 153 C SER A 12 14.442 -9.386 -5.850 1.00 25.00 C ATOM 154 O SER A 12 13.995 -8.237 -5.830 1.00 25.00 O ATOM 155 CB SER A 12 13.873 -11.346 -7.452 1.00 25.00 C ATOM 156 OG SER A 12 13.083 -12.512 -7.544 1.00 25.00 O ATOM 0 H SER A 12 12.079 -9.214 -6.865 1.00 25.00 H new ATOM 0 HA SER A 12 13.611 -11.299 -5.340 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.705 -10.711 -8.322 1.00 25.00 H new ATOM 0 HB3 SER A 12 14.931 -11.610 -7.450 1.00 25.00 H new ATOM 0 HG SER A 12 13.439 -13.197 -6.940 1.00 25.00 H new ATOM 162 N LEU A 13 15.738 -9.613 -5.627 1.00 25.00 N ATOM 163 CA LEU A 13 16.705 -8.526 -5.251 1.00 25.00 C ATOM 164 C LEU A 13 16.746 -7.409 -6.267 1.00 25.00 C ATOM 165 O LEU A 13 16.991 -6.257 -5.906 1.00 25.00 O ATOM 166 CB LEU A 13 18.127 -9.108 -5.185 1.00 25.00 C ATOM 167 CG LEU A 13 18.428 -10.092 -4.072 1.00 25.00 C ATOM 168 CD1 LEU A 13 19.784 -10.681 -4.253 1.00 25.00 C ATOM 169 CD2 LEU A 13 18.326 -9.458 -2.658 1.00 25.00 C ATOM 0 H LEU A 13 16.164 -10.537 -5.695 1.00 25.00 H new ATOM 0 HA LEU A 13 16.369 -8.131 -4.292 1.00 25.00 H new ATOM 0 HB2 LEU A 13 18.333 -9.601 -6.135 1.00 25.00 H new ATOM 0 HB3 LEU A 13 18.827 -8.277 -5.098 1.00 25.00 H new ATOM 0 HG LEU A 13 17.668 -10.871 -4.136 1.00 25.00 H new ATOM 0 HD11 LEU A 13 19.985 -11.385 -3.446 1.00 25.00 H new ATOM 0 HD12 LEU A 13 19.830 -11.202 -5.209 1.00 25.00 H new ATOM 0 HD13 LEU A 13 20.531 -9.887 -4.236 1.00 25.00 H new ATOM 0 HD21 LEU A 13 18.552 -10.212 -1.904 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.038 -8.637 -2.575 1.00 25.00 H new ATOM 0 HD23 LEU A 13 17.316 -9.080 -2.501 1.00 25.00 H new ATOM 181 N TYR A 14 16.530 -7.737 -7.527 1.00 25.00 N ATOM 182 CA TYR A 14 16.492 -6.725 -8.616 1.00 25.00 C ATOM 183 C TYR A 14 15.503 -5.653 -8.327 1.00 25.00 C ATOM 184 O TYR A 14 15.824 -4.495 -8.395 1.00 25.00 O ATOM 185 CB TYR A 14 16.146 -7.441 -9.926 1.00 25.00 C ATOM 186 CG TYR A 14 16.547 -6.651 -11.128 1.00 25.00 C ATOM 187 CD1 TYR A 14 15.848 -5.495 -11.553 1.00 25.00 C ATOM 188 CD2 TYR A 14 17.687 -7.055 -11.858 1.00 25.00 C ATOM 189 CE1 TYR A 14 16.336 -4.715 -12.648 1.00 25.00 C ATOM 190 CE2 TYR A 14 18.173 -6.313 -13.000 1.00 25.00 C ATOM 191 CZ TYR A 14 17.505 -5.143 -13.334 1.00 25.00 C ATOM 192 OH TYR A 14 18.010 -4.425 -14.399 1.00 25.00 O ATOM 0 H TYR A 14 16.375 -8.695 -7.843 1.00 25.00 H new ATOM 0 HA TYR A 14 17.467 -6.244 -8.697 1.00 25.00 H new ATOM 0 HB2 TYR A 14 16.643 -8.411 -9.949 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.073 -7.632 -9.961 1.00 25.00 H new ATOM 0 HD1 TYR A 14 14.940 -5.200 -11.047 1.00 25.00 H new ATOM 0 HD2 TYR A 14 18.213 -7.948 -11.553 1.00 25.00 H new ATOM 0 HE1 TYR A 14 15.823 -3.813 -12.949 1.00 25.00 H new ATOM 0 HE2 TYR A 14 19.023 -6.656 -13.571 1.00 25.00 H new ATOM 0 HH TYR A 14 18.814 -4.869 -14.741 1.00 25.00 H new ATOM 202 N GLN A 15 14.275 -6.056 -7.936 1.00 25.00 N ATOM 203 CA GLN A 15 13.295 -5.072 -7.546 1.00 25.00 C ATOM 204 C GLN A 15 13.585 -4.546 -6.165 1.00 25.00 C ATOM 205 O GLN A 15 13.404 -3.363 -5.911 1.00 25.00 O ATOM 206 CB GLN A 15 11.922 -5.753 -7.608 1.00 25.00 C ATOM 207 CG GLN A 15 10.757 -4.758 -7.679 1.00 25.00 C ATOM 208 CD GLN A 15 10.474 -4.329 -9.038 1.00 25.00 C ATOM 209 OE1 GLN A 15 11.278 -3.647 -9.657 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.344 -4.731 -9.558 1.00 25.00 N ATOM 0 H GLN A 15 13.964 -7.026 -7.889 1.00 25.00 H new ATOM 0 HA GLN A 15 13.321 -4.213 -8.216 1.00 25.00 H new ATOM 0 HB2 GLN A 15 11.887 -6.407 -8.480 1.00 25.00 H new ATOM 0 HB3 GLN A 15 11.798 -6.386 -6.730 1.00 25.00 H new ATOM 0 HG2 GLN A 15 9.865 -5.217 -7.253 1.00 25.00 H new ATOM 0 HG3 GLN A 15 10.990 -3.886 -7.067 1.00 25.00 H new ATOM 0 HE21 GLN A 15 8.702 -5.299 -9.005 1.00 25.00 H new ATOM 0 HE22 GLN A 15 9.105 -4.477 -10.516 1.00 25.00 H new ATOM 219 N LEU A 16 13.944 -5.453 -5.231 1.00 25.00 N ATOM 220 CA LEU A 16 14.032 -5.090 -3.824 1.00 25.00 C ATOM 221 C LEU A 16 15.049 -4.032 -3.491 1.00 25.00 C ATOM 222 O LEU A 16 14.844 -3.159 -2.655 1.00 25.00 O ATOM 223 CB LEU A 16 14.295 -6.363 -2.974 1.00 25.00 C ATOM 224 CG LEU A 16 13.985 -6.253 -1.463 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.465 -6.035 -1.255 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.375 -7.492 -0.708 1.00 25.00 C ATOM 0 H LEU A 16 14.172 -6.426 -5.434 1.00 25.00 H new ATOM 0 HA LEU A 16 13.069 -4.641 -3.581 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.701 -7.179 -3.387 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.343 -6.641 -3.089 1.00 25.00 H new ATOM 0 HG LEU A 16 14.565 -5.412 -1.084 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.251 -5.958 -0.189 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.158 -5.116 -1.754 1.00 25.00 H new ATOM 0 HD13 LEU A 16 11.916 -6.877 -1.675 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.137 -7.365 0.348 1.00 25.00 H new ATOM 0 HD22 LEU A 16 13.826 -8.347 -1.103 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.445 -7.665 -0.820 1.00 25.00 H new ATOM 238 N GLU A 17 16.166 -4.063 -4.215 1.00 25.00 N ATOM 239 CA GLU A 17 17.181 -3.037 -4.076 1.00 25.00 C ATOM 240 C GLU A 17 16.644 -1.642 -4.469 1.00 25.00 C ATOM 241 O GLU A 17 17.229 -0.657 -4.046 1.00 25.00 O ATOM 242 CB GLU A 17 18.356 -3.422 -4.951 1.00 25.00 C ATOM 243 CG GLU A 17 19.140 -4.628 -4.428 1.00 25.00 C ATOM 244 CD GLU A 17 20.216 -5.093 -5.384 1.00 25.00 C ATOM 245 OE1 GLU A 17 21.309 -4.712 -5.301 1.00 25.00 O ATOM 246 OE2 GLU A 17 19.759 -5.857 -6.313 1.00 25.00 O ATOM 0 H GLU A 17 16.385 -4.787 -4.899 1.00 25.00 H new ATOM 0 HA GLU A 17 17.487 -2.970 -3.032 1.00 25.00 H new ATOM 0 HB2 GLU A 17 17.994 -3.642 -5.955 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.030 -2.570 -5.035 1.00 25.00 H new ATOM 0 HG2 GLU A 17 19.597 -4.371 -3.473 1.00 25.00 H new ATOM 0 HG3 GLU A 17 18.449 -5.450 -4.240 1.00 25.00 H new ATOM 254 N ASN A 18 15.579 -1.524 -5.233 1.00 25.00 N ATOM 255 CA ASN A 18 15.023 -0.191 -5.580 1.00 25.00 C ATOM 256 C ASN A 18 14.489 0.504 -4.339 1.00 25.00 C ATOM 257 O ASN A 18 14.499 1.713 -4.272 1.00 25.00 O ATOM 258 CB ASN A 18 13.960 -0.319 -6.676 1.00 25.00 C ATOM 259 CG ASN A 18 13.422 1.048 -7.172 1.00 25.00 C ATOM 260 OD1 ASN A 18 12.429 1.537 -6.709 1.00 25.00 O ATOM 261 ND2 ASN A 18 14.095 1.637 -8.135 1.00 25.00 N ATOM 0 H ASN A 18 15.071 -2.313 -5.632 1.00 25.00 H new ATOM 0 HA ASN A 18 15.823 0.433 -5.979 1.00 25.00 H new ATOM 0 HB2 ASN A 18 14.383 -0.863 -7.521 1.00 25.00 H new ATOM 0 HB3 ASN A 18 13.128 -0.913 -6.298 1.00 25.00 H new ATOM 0 HD21 ASN A 18 13.776 2.532 -8.507 1.00 25.00 H new ATOM 0 HD22 ASN A 18 14.936 1.199 -8.511 1.00 25.00 H new ATOM 268 N TYR A 19 14.155 -0.229 -3.315 1.00 25.00 N ATOM 269 CA TYR A 19 13.637 0.369 -2.070 1.00 25.00 C ATOM 270 C TYR A 19 14.755 0.935 -1.169 1.00 25.00 C ATOM 271 O TYR A 19 14.539 1.700 -0.271 1.00 25.00 O ATOM 272 CB TYR A 19 12.750 -0.667 -1.338 1.00 25.00 C ATOM 273 CG TYR A 19 11.591 -1.154 -2.219 1.00 25.00 C ATOM 274 CD1 TYR A 19 10.550 -0.264 -2.608 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.532 -2.486 -2.675 1.00 25.00 C ATOM 276 CE1 TYR A 19 9.470 -0.717 -3.449 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.473 -2.945 -3.535 1.00 25.00 C ATOM 278 CZ TYR A 19 9.447 -2.058 -3.908 1.00 25.00 C ATOM 279 OH TYR A 19 8.438 -2.554 -4.690 1.00 25.00 O ATOM 0 H TYR A 19 14.224 -1.246 -3.296 1.00 25.00 H new ATOM 0 HA TYR A 19 13.024 1.232 -2.329 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.360 -1.519 -1.037 1.00 25.00 H new ATOM 0 HB3 TYR A 19 12.351 -0.223 -0.426 1.00 25.00 H new ATOM 0 HD1 TYR A 19 10.570 0.761 -2.270 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.301 -3.180 -2.371 1.00 25.00 H new ATOM 0 HE1 TYR A 19 8.680 -0.036 -3.729 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.466 -3.964 -3.892 1.00 25.00 H new ATOM 0 HH TYR A 19 8.560 -3.519 -4.808 1.00 25.00 H new ATOM 289 N CYS A 20 15.989 0.603 -1.566 1.00 25.00 N ATOM 290 CA CYS A 20 17.195 1.068 -0.968 1.00 25.00 C ATOM 291 C CYS A 20 17.981 1.899 -1.981 1.00 25.00 C ATOM 292 O CYS A 20 19.208 1.850 -2.075 1.00 25.00 O ATOM 293 CB CYS A 20 18.069 -0.093 -0.521 1.00 25.00 C ATOM 294 SG CYS A 20 19.455 0.406 0.571 1.00 25.00 S ATOM 0 H CYS A 20 16.155 -0.027 -2.351 1.00 25.00 H new ATOM 0 HA CYS A 20 16.928 1.670 -0.099 1.00 25.00 H new ATOM 0 HB2 CYS A 20 17.450 -0.822 0.002 1.00 25.00 H new ATOM 0 HB3 CYS A 20 18.473 -0.592 -1.402 1.00 25.00 H new ATOM 299 N ASN A 21 17.289 2.749 -2.692 1.00 25.00 N ATOM 300 CA ASN A 21 18.006 3.651 -3.608 1.00 25.00 C ATOM 301 C ASN A 21 18.766 4.733 -2.863 1.00 25.00 C ATOM 302 O ASN A 21 19.819 5.195 -3.199 1.00 25.00 O ATOM 303 CB ASN A 21 17.054 4.299 -4.664 1.00 25.00 C ATOM 304 CG ASN A 21 16.907 3.427 -5.918 1.00 25.00 C ATOM 305 OD1 ASN A 21 17.530 2.406 -6.123 1.00 25.00 O ATOM 306 ND2 ASN A 21 16.043 3.866 -6.811 1.00 25.00 N ATOM 307 OXT ASN A 21 18.186 5.182 -1.777 1.00 25.00 O ATOM 0 H ASN A 21 16.274 2.850 -2.672 1.00 25.00 H new ATOM 0 HA ASN A 21 18.727 3.028 -4.137 1.00 25.00 H new ATOM 0 HB2 ASN A 21 16.073 4.460 -4.217 1.00 25.00 H new ATOM 0 HB3 ASN A 21 17.440 5.278 -4.947 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.897 3.347 -7.677 1.00 25.00 H new ATOM 0 HD22 ASN A 21 15.521 4.724 -6.636 1.00 25.00 H new ATOM 316 N PHE B 31 19.717 -15.651 -1.728 1.00 25.00 N ATOM 317 CA PHE B 31 18.295 -15.207 -1.583 1.00 25.00 C ATOM 318 C PHE B 31 17.291 -16.315 -1.814 1.00 25.00 C ATOM 319 O PHE B 31 17.529 -17.295 -2.447 1.00 25.00 O ATOM 320 CB PHE B 31 18.097 -14.036 -2.556 1.00 25.00 C ATOM 321 CG PHE B 31 16.818 -13.235 -2.373 1.00 25.00 C ATOM 322 CD1 PHE B 31 16.744 -12.272 -1.399 1.00 25.00 C ATOM 323 CD2 PHE B 31 15.765 -13.447 -3.258 1.00 25.00 C ATOM 324 CE1 PHE B 31 15.561 -11.478 -1.291 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.611 -12.661 -3.120 1.00 25.00 C ATOM 326 CZ PHE B 31 14.516 -11.677 -2.151 1.00 25.00 C ATOM 0 HA PHE B 31 18.112 -14.897 -0.554 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.945 -13.359 -2.457 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.117 -14.426 -3.574 1.00 25.00 H new ATOM 0 HD1 PHE B 31 17.570 -12.116 -0.722 1.00 25.00 H new ATOM 0 HD2 PHE B 31 15.834 -14.198 -4.031 1.00 25.00 H new ATOM 0 HE1 PHE B 31 15.492 -10.718 -0.527 1.00 25.00 H new ATOM 0 HE2 PHE B 31 13.777 -12.828 -3.786 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.625 -11.072 -2.075 1.00 25.00 H new ATOM 337 N VAL B 32 16.083 -16.100 -1.349 1.00 25.00 N ATOM 338 CA VAL B 32 14.930 -16.981 -1.576 1.00 25.00 C ATOM 339 C VAL B 32 13.707 -16.285 -2.134 1.00 25.00 C ATOM 340 O VAL B 32 13.248 -15.245 -1.590 1.00 25.00 O ATOM 341 CB VAL B 32 14.482 -17.686 -0.278 1.00 25.00 C ATOM 342 CG1 VAL B 32 15.322 -18.919 -0.091 1.00 25.00 C ATOM 343 CG2 VAL B 32 14.533 -16.749 0.941 1.00 25.00 C ATOM 0 H VAL B 32 15.854 -15.284 -0.782 1.00 25.00 H new ATOM 0 HA VAL B 32 15.299 -17.692 -2.315 1.00 25.00 H new ATOM 0 HB VAL B 32 13.436 -17.978 -0.368 1.00 25.00 H new ATOM 0 HG11 VAL B 32 15.019 -19.431 0.823 1.00 25.00 H new ATOM 0 HG12 VAL B 32 15.185 -19.585 -0.943 1.00 25.00 H new ATOM 0 HG13 VAL B 32 16.372 -18.636 -0.017 1.00 25.00 H new ATOM 0 HG21 VAL B 32 14.209 -17.290 1.830 1.00 25.00 H new ATOM 0 HG22 VAL B 32 15.553 -16.394 1.084 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.873 -15.898 0.774 1.00 25.00 H new ATOM 353 N ASN B 33 13.153 -16.887 -3.181 1.00 25.00 N ATOM 354 CA ASN B 33 11.981 -16.347 -3.858 1.00 25.00 C ATOM 355 C ASN B 33 10.681 -16.759 -3.191 1.00 25.00 C ATOM 356 O ASN B 33 10.266 -17.943 -3.288 1.00 25.00 O ATOM 357 CB ASN B 33 11.976 -16.766 -5.307 1.00 25.00 C ATOM 358 CG ASN B 33 12.483 -15.692 -6.242 1.00 25.00 C ATOM 359 OD1 ASN B 33 13.503 -15.072 -6.011 1.00 25.00 O ATOM 360 ND2 ASN B 33 11.808 -15.550 -7.354 1.00 25.00 N ATOM 0 H ASN B 33 13.502 -17.758 -3.582 1.00 25.00 H new ATOM 0 HA ASN B 33 12.046 -15.261 -3.791 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.591 -17.658 -5.422 1.00 25.00 H new ATOM 0 HB3 ASN B 33 10.961 -17.039 -5.595 1.00 25.00 H new ATOM 0 HD21 ASN B 33 12.133 -14.899 -8.068 1.00 25.00 H new ATOM 0 HD22 ASN B 33 10.957 -16.091 -7.506 1.00 25.00 H new ATOM 367 N GLN B 34 10.029 -15.813 -2.515 1.00 25.00 N ATOM 368 CA GLN B 34 8.743 -16.092 -1.821 1.00 25.00 C ATOM 369 C GLN B 34 8.031 -14.729 -1.739 1.00 25.00 C ATOM 370 O GLN B 34 8.674 -13.697 -2.043 1.00 25.00 O ATOM 371 CB GLN B 34 9.044 -16.720 -0.463 1.00 25.00 C ATOM 372 CG GLN B 34 9.708 -15.759 0.574 1.00 25.00 C ATOM 373 CD GLN B 34 10.102 -16.437 1.879 1.00 25.00 C ATOM 374 OE1 GLN B 34 9.262 -16.850 2.651 1.00 25.00 O ATOM 375 NE2 GLN B 34 11.399 -16.429 2.167 1.00 25.00 N ATOM 0 H GLN B 34 10.355 -14.851 -2.425 1.00 25.00 H new ATOM 0 HA GLN B 34 8.097 -16.804 -2.334 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.114 -17.100 -0.041 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.700 -17.578 -0.613 1.00 25.00 H new ATOM 0 HG2 GLN B 34 10.596 -15.313 0.125 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.018 -14.944 0.793 1.00 25.00 H new ATOM 0 HE21 GLN B 34 12.070 -16.072 1.487 1.00 25.00 H new ATOM 0 HE22 GLN B 34 11.723 -16.780 3.068 1.00 25.00 H new ATOM 384 N HIS B 35 6.771 -14.681 -1.306 1.00 25.00 N ATOM 385 CA HIS B 35 6.096 -13.417 -1.161 1.00 25.00 C ATOM 386 C HIS B 35 6.548 -12.680 0.073 1.00 25.00 C ATOM 387 O HIS B 35 6.820 -13.279 1.106 1.00 25.00 O ATOM 388 CB HIS B 35 4.598 -13.634 -1.102 1.00 25.00 C ATOM 389 CG HIS B 35 4.025 -14.079 -2.399 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.855 -13.191 -3.487 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.581 -15.269 -2.843 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.349 -13.868 -4.498 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.202 -15.129 -4.147 1.00 25.00 N ATOM 0 H HIS B 35 6.214 -15.498 -1.056 1.00 25.00 H new ATOM 0 HA HIS B 35 6.348 -12.808 -2.029 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.374 -14.378 -0.338 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.114 -12.707 -0.796 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.533 -16.180 -2.266 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.095 -13.454 -5.463 1.00 25.00 H new ATOM 0 HE2 HIS B 35 2.861 -15.878 -4.750 1.00 25.00 H new ATOM 402 N LEU B 36 6.629 -11.368 -0.025 1.00 25.00 N ATOM 403 CA LEU B 36 7.197 -10.553 1.041 1.00 25.00 C ATOM 404 C LEU B 36 6.173 -9.477 1.441 1.00 25.00 C ATOM 405 O LEU B 36 6.131 -8.409 0.872 1.00 25.00 O ATOM 406 CB LEU B 36 8.525 -9.937 0.542 1.00 25.00 C ATOM 407 CG LEU B 36 9.895 -10.601 0.898 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.190 -11.970 0.251 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.955 -9.622 0.365 1.00 25.00 C ATOM 0 H LEU B 36 6.308 -10.837 -0.835 1.00 25.00 H new ATOM 0 HA LEU B 36 7.416 -11.152 1.925 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.466 -9.885 -0.545 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.561 -8.911 0.908 1.00 25.00 H new ATOM 0 HG LEU B 36 9.891 -10.789 1.972 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.168 -12.323 0.577 1.00 25.00 H new ATOM 0 HD12 LEU B 36 9.427 -12.687 0.553 1.00 25.00 H new ATOM 0 HD13 LEU B 36 10.184 -11.868 -0.834 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.950 -10.014 0.575 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.831 -9.502 -0.711 1.00 25.00 H new ATOM 0 HD23 LEU B 36 10.836 -8.655 0.854 1.00 25.00 H new ATOM 421 N CYS B 37 5.355 -9.792 2.430 1.00 25.00 N ATOM 422 CA CYS B 37 4.263 -8.891 2.823 1.00 25.00 C ATOM 423 C CYS B 37 4.581 -7.991 4.016 1.00 25.00 C ATOM 424 O CYS B 37 4.389 -6.776 3.987 1.00 25.00 O ATOM 425 CB CYS B 37 2.997 -9.747 3.091 1.00 25.00 C ATOM 426 SG CYS B 37 2.547 -10.836 1.675 1.00 25.00 S ATOM 0 H CYS B 37 5.417 -10.652 2.975 1.00 25.00 H new ATOM 0 HA CYS B 37 4.100 -8.198 1.998 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.162 -10.362 3.976 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.159 -9.086 3.314 1.00 25.00 H new ATOM 431 N GLY B 38 4.981 -8.678 5.101 1.00 25.00 N ATOM 432 CA GLY B 38 5.224 -7.985 6.362 1.00 25.00 C ATOM 433 C GLY B 38 6.547 -8.385 6.954 1.00 25.00 C ATOM 434 O GLY B 38 7.578 -7.800 6.591 1.00 25.00 O ATOM 0 H GLY B 38 5.137 -9.686 5.124 1.00 25.00 H new ATOM 0 HA2 GLY B 38 5.207 -6.908 6.198 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.423 -8.213 7.066 1.00 25.00 H new ATOM 438 N SER B 39 6.553 -9.390 7.774 1.00 25.00 N ATOM 439 CA SER B 39 7.823 -9.803 8.405 1.00 25.00 C ATOM 440 C SER B 39 8.894 -10.193 7.409 1.00 25.00 C ATOM 441 O SER B 39 10.003 -9.746 7.522 1.00 25.00 O ATOM 442 CB SER B 39 7.551 -10.939 9.391 1.00 25.00 C ATOM 443 OG SER B 39 6.348 -11.580 9.052 1.00 25.00 O ATOM 0 H SER B 39 5.735 -9.941 8.033 1.00 25.00 H new ATOM 0 HA SER B 39 8.220 -8.936 8.934 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.373 -11.654 9.373 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.492 -10.546 10.406 1.00 25.00 H new ATOM 0 HG SER B 39 6.176 -12.309 9.684 1.00 25.00 H new ATOM 449 N HIS B 40 8.548 -10.972 6.417 1.00 25.00 N ATOM 450 CA HIS B 40 9.487 -11.405 5.398 1.00 25.00 C ATOM 451 C HIS B 40 10.078 -10.202 4.682 1.00 25.00 C ATOM 452 O HIS B 40 11.299 -10.146 4.432 1.00 25.00 O ATOM 453 CB HIS B 40 8.808 -12.367 4.412 1.00 25.00 C ATOM 454 CG HIS B 40 8.342 -13.673 5.013 1.00 25.00 C ATOM 455 ND1 HIS B 40 7.493 -14.570 4.352 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.589 -14.271 6.212 1.00 25.00 C ATOM 457 CE1 HIS B 40 7.284 -15.624 5.124 1.00 25.00 C ATOM 458 NE2 HIS B 40 7.927 -15.456 6.247 1.00 25.00 N ATOM 0 H HIS B 40 7.602 -11.330 6.287 1.00 25.00 H new ATOM 0 HA HIS B 40 10.303 -11.945 5.878 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.950 -11.862 3.968 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.504 -12.585 3.602 1.00 25.00 H new ATOM 0 HD2 HIS B 40 9.207 -13.870 7.002 1.00 25.00 H new ATOM 0 HE1 HIS B 40 6.681 -16.482 4.867 1.00 25.00 H new ATOM 0 HE2 HIS B 40 7.932 -16.112 7.028 1.00 25.00 H new ATOM 467 N LEU B 41 9.222 -9.228 4.450 1.00 25.00 N ATOM 468 CA LEU B 41 9.644 -7.996 3.769 1.00 25.00 C ATOM 469 C LEU B 41 10.724 -7.315 4.637 1.00 25.00 C ATOM 470 O LEU B 41 11.788 -6.971 4.128 1.00 25.00 O ATOM 471 CB LEU B 41 8.414 -7.065 3.511 1.00 25.00 C ATOM 472 CG LEU B 41 8.627 -5.704 2.791 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.031 -6.013 1.342 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.370 -4.863 2.766 1.00 25.00 C ATOM 0 H LEU B 41 8.237 -9.253 4.715 1.00 25.00 H new ATOM 0 HA LEU B 41 10.069 -8.221 2.791 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.689 -7.634 2.928 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.953 -6.856 4.476 1.00 25.00 H new ATOM 0 HG LEU B 41 9.390 -5.141 3.329 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.190 -5.080 0.802 1.00 25.00 H new ATOM 0 HD12 LEU B 41 9.952 -6.596 1.338 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.238 -6.582 0.857 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.571 -3.923 2.252 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.582 -5.402 2.240 1.00 25.00 H new ATOM 0 HD23 LEU B 41 7.050 -4.657 3.787 1.00 25.00 H new ATOM 486 N VAL B 42 10.418 -7.056 5.893 1.00 25.00 N ATOM 487 CA VAL B 42 11.371 -6.395 6.797 1.00 25.00 C ATOM 488 C VAL B 42 12.634 -7.172 6.911 1.00 25.00 C ATOM 489 O VAL B 42 13.723 -6.616 6.812 1.00 25.00 O ATOM 490 CB VAL B 42 10.755 -6.259 8.194 1.00 25.00 C ATOM 491 CG1 VAL B 42 11.675 -5.570 9.256 1.00 25.00 C ATOM 492 CG2 VAL B 42 9.444 -5.413 8.129 1.00 25.00 C ATOM 0 H VAL B 42 9.522 -7.288 6.321 1.00 25.00 H new ATOM 0 HA VAL B 42 11.594 -5.412 6.382 1.00 25.00 H new ATOM 0 HB VAL B 42 10.582 -7.288 8.510 1.00 25.00 H new ATOM 0 HG11 VAL B 42 11.153 -5.519 10.212 1.00 25.00 H new ATOM 0 HG12 VAL B 42 12.591 -6.148 9.373 1.00 25.00 H new ATOM 0 HG13 VAL B 42 11.922 -4.562 8.924 1.00 25.00 H new ATOM 0 HG21 VAL B 42 9.018 -5.325 9.128 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.671 -4.419 7.742 1.00 25.00 H new ATOM 0 HG23 VAL B 42 8.727 -5.903 7.471 1.00 25.00 H new ATOM 502 N GLU B 43 12.459 -8.470 7.056 1.00 25.00 N ATOM 503 CA GLU B 43 13.602 -9.353 7.202 1.00 25.00 C ATOM 504 C GLU B 43 14.517 -9.277 5.990 1.00 25.00 C ATOM 505 O GLU B 43 15.717 -9.170 6.147 1.00 25.00 O ATOM 506 CB GLU B 43 13.124 -10.788 7.330 1.00 25.00 C ATOM 507 CG GLU B 43 12.713 -11.185 8.707 1.00 25.00 C ATOM 508 CD GLU B 43 12.098 -12.577 8.710 1.00 25.00 C ATOM 509 OE1 GLU B 43 11.155 -12.893 8.023 1.00 25.00 O ATOM 510 OE2 GLU B 43 12.703 -13.416 9.512 1.00 25.00 O ATOM 0 H GLU B 43 11.551 -8.933 7.076 1.00 25.00 H new ATOM 0 HA GLU B 43 14.149 -9.039 8.091 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.281 -10.938 6.656 1.00 25.00 H new ATOM 0 HB3 GLU B 43 13.920 -11.453 6.997 1.00 25.00 H new ATOM 0 HG2 GLU B 43 13.578 -11.164 9.369 1.00 25.00 H new ATOM 0 HG3 GLU B 43 11.994 -10.465 9.098 1.00 25.00 H new ATOM 518 N ALA B 44 14.001 -9.444 4.788 1.00 25.00 N ATOM 519 CA ALA B 44 14.841 -9.517 3.602 1.00 25.00 C ATOM 520 C ALA B 44 15.466 -8.154 3.414 1.00 25.00 C ATOM 521 O ALA B 44 16.635 -8.039 3.173 1.00 25.00 O ATOM 522 CB ALA B 44 14.049 -9.944 2.392 1.00 25.00 C ATOM 0 H ALA B 44 13.002 -9.532 4.604 1.00 25.00 H new ATOM 0 HA ALA B 44 15.618 -10.271 3.728 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.707 -9.988 1.524 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.616 -10.928 2.570 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.251 -9.225 2.207 1.00 25.00 H new ATOM 528 N LEU B 45 14.664 -7.102 3.552 1.00 25.00 N ATOM 529 CA LEU B 45 15.160 -5.775 3.347 1.00 25.00 C ATOM 530 C LEU B 45 16.296 -5.439 4.279 1.00 25.00 C ATOM 531 O LEU B 45 17.285 -4.832 3.834 1.00 25.00 O ATOM 532 CB LEU B 45 14.015 -4.765 3.482 1.00 25.00 C ATOM 533 CG LEU B 45 14.331 -3.406 2.885 1.00 25.00 C ATOM 534 CD1 LEU B 45 14.610 -3.423 1.358 1.00 25.00 C ATOM 535 CD2 LEU B 45 13.163 -2.472 3.155 1.00 25.00 C ATOM 0 H LEU B 45 13.677 -7.157 3.804 1.00 25.00 H new ATOM 0 HA LEU B 45 15.564 -5.721 2.336 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.127 -5.168 2.996 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.773 -4.642 4.538 1.00 25.00 H new ATOM 0 HG LEU B 45 15.252 -3.069 3.362 1.00 25.00 H new ATOM 0 HD11 LEU B 45 14.826 -2.411 1.016 1.00 25.00 H new ATOM 0 HD12 LEU B 45 15.465 -4.066 1.152 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.734 -3.804 0.832 1.00 25.00 H new ATOM 0 HD21 LEU B 45 13.376 -1.491 2.731 1.00 25.00 H new ATOM 0 HD22 LEU B 45 12.260 -2.877 2.697 1.00 25.00 H new ATOM 0 HD23 LEU B 45 13.013 -2.378 4.231 1.00 25.00 H new ATOM 547 N TYR B 46 16.190 -5.848 5.526 1.00 25.00 N ATOM 548 CA TYR B 46 17.288 -5.632 6.510 1.00 25.00 C ATOM 549 C TYR B 46 18.524 -6.462 6.118 1.00 25.00 C ATOM 550 O TYR B 46 19.646 -6.017 6.328 1.00 25.00 O ATOM 551 CB TYR B 46 16.807 -6.059 7.891 1.00 25.00 C ATOM 552 CG TYR B 46 17.911 -5.892 8.931 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.158 -4.663 9.539 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.737 -7.013 9.270 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.196 -4.515 10.493 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.780 -6.865 10.268 1.00 25.00 C ATOM 557 CZ TYR B 46 20.007 -5.622 10.829 1.00 25.00 C ATOM 558 OH TYR B 46 21.005 -5.423 11.749 1.00 25.00 O ATOM 0 H TYR B 46 15.373 -6.329 5.902 1.00 25.00 H new ATOM 0 HA TYR B 46 17.561 -4.577 6.519 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.940 -5.464 8.178 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.484 -7.100 7.862 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.549 -3.810 9.279 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.584 -7.965 8.784 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.367 -3.557 10.962 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.372 -7.716 10.569 1.00 25.00 H new ATOM 0 HH TYR B 46 21.489 -6.263 11.893 1.00 25.00 H new ATOM 568 N LEU B 47 18.332 -7.678 5.595 1.00 25.00 N ATOM 569 CA LEU B 47 19.466 -8.503 5.199 1.00 25.00 C ATOM 570 C LEU B 47 20.150 -7.903 3.953 1.00 25.00 C ATOM 571 O LEU B 47 21.362 -7.959 3.830 1.00 25.00 O ATOM 572 CB LEU B 47 18.985 -9.926 4.875 1.00 25.00 C ATOM 573 CG LEU B 47 18.630 -10.756 6.109 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.716 -11.906 5.656 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.882 -11.328 6.843 1.00 25.00 C ATOM 0 H LEU B 47 17.417 -8.102 5.440 1.00 25.00 H new ATOM 0 HA LEU B 47 20.180 -8.535 6.022 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.111 -9.865 4.227 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.763 -10.443 4.313 1.00 25.00 H new ATOM 0 HG LEU B 47 18.130 -10.106 6.827 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.446 -12.517 6.517 1.00 25.00 H new ATOM 0 HD12 LEU B 47 16.813 -11.496 5.204 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.241 -12.521 4.925 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.563 -11.907 7.710 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.440 -11.971 6.163 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.519 -10.506 7.170 1.00 25.00 H new ATOM 587 N VAL B 48 19.387 -7.229 3.114 1.00 25.00 N ATOM 588 CA VAL B 48 19.942 -6.625 1.928 1.00 25.00 C ATOM 589 C VAL B 48 20.597 -5.278 2.225 1.00 25.00 C ATOM 590 O VAL B 48 21.714 -5.011 1.809 1.00 25.00 O ATOM 591 CB VAL B 48 18.806 -6.435 0.869 1.00 25.00 C ATOM 592 CG1 VAL B 48 19.305 -5.622 -0.372 1.00 25.00 C ATOM 593 CG2 VAL B 48 18.287 -7.809 0.418 1.00 25.00 C ATOM 0 H VAL B 48 18.384 -7.089 3.235 1.00 25.00 H new ATOM 0 HA VAL B 48 20.716 -7.289 1.542 1.00 25.00 H new ATOM 0 HB VAL B 48 18.000 -5.869 1.336 1.00 25.00 H new ATOM 0 HG11 VAL B 48 18.489 -5.510 -1.086 1.00 25.00 H new ATOM 0 HG12 VAL B 48 19.643 -4.637 -0.050 1.00 25.00 H new ATOM 0 HG13 VAL B 48 20.131 -6.152 -0.846 1.00 25.00 H new ATOM 0 HG21 VAL B 48 17.496 -7.675 -0.320 1.00 25.00 H new ATOM 0 HG22 VAL B 48 19.104 -8.379 -0.025 1.00 25.00 H new ATOM 0 HG23 VAL B 48 17.893 -8.349 1.279 1.00 25.00 H new ATOM 603 N CYS B 49 19.890 -4.396 2.906 1.00 25.00 N ATOM 604 CA CYS B 49 20.344 -3.000 3.014 1.00 25.00 C ATOM 605 C CYS B 49 20.211 -2.400 4.408 1.00 25.00 C ATOM 606 O CYS B 49 20.318 -1.205 4.542 1.00 25.00 O ATOM 607 CB CYS B 49 19.518 -2.172 2.029 1.00 25.00 C ATOM 608 SG CYS B 49 20.500 -1.296 0.768 1.00 25.00 S ATOM 0 H CYS B 49 19.015 -4.603 3.388 1.00 25.00 H new ATOM 0 HA CYS B 49 21.410 -2.985 2.789 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.809 -2.830 1.527 1.00 25.00 H new ATOM 0 HB3 CYS B 49 18.934 -1.441 2.589 1.00 25.00 H new ATOM 613 N GLY B 50 19.960 -3.236 5.418 1.00 25.00 N ATOM 614 CA GLY B 50 19.556 -2.692 6.710 1.00 25.00 C ATOM 615 C GLY B 50 20.427 -1.614 7.302 1.00 25.00 C ATOM 616 O GLY B 50 19.983 -0.505 7.588 1.00 25.00 O ATOM 0 H GLY B 50 20.026 -4.253 5.370 1.00 25.00 H new ATOM 0 HA2 GLY B 50 18.546 -2.294 6.609 1.00 25.00 H new ATOM 0 HA3 GLY B 50 19.504 -3.515 7.423 1.00 25.00 H new ATOM 620 N GLU B 51 21.698 -1.950 7.505 1.00 25.00 N ATOM 621 CA GLU B 51 22.705 -1.037 8.066 1.00 25.00 C ATOM 622 C GLU B 51 22.160 -0.363 9.314 1.00 25.00 C ATOM 623 O GLU B 51 21.525 -1.066 10.126 1.00 25.00 O ATOM 624 CB GLU B 51 23.143 -0.102 6.930 1.00 25.00 C ATOM 625 CG GLU B 51 24.683 0.219 6.925 1.00 25.00 C ATOM 626 CD GLU B 51 24.957 1.656 7.233 1.00 25.00 C ATOM 627 OE1 GLU B 51 24.209 2.370 7.856 1.00 25.00 O ATOM 628 OE2 GLU B 51 26.122 2.048 6.837 1.00 25.00 O ATOM 0 H GLU B 51 22.068 -2.874 7.284 1.00 25.00 H new ATOM 0 HA GLU B 51 23.601 -1.547 8.421 1.00 25.00 H new ATOM 0 HB2 GLU B 51 22.873 -0.555 5.976 1.00 25.00 H new ATOM 0 HB3 GLU B 51 22.587 0.833 7.008 1.00 25.00 H new ATOM 0 HG2 GLU B 51 25.187 -0.411 7.658 1.00 25.00 H new ATOM 0 HG3 GLU B 51 25.102 -0.029 5.950 1.00 25.00 H new ATOM 636 N GLN B 52 22.325 0.950 9.473 1.00 25.00 N ATOM 637 CA GLN B 52 21.739 1.673 10.611 1.00 25.00 C ATOM 638 C GLN B 52 20.368 2.285 10.239 1.00 25.00 C ATOM 639 O GLN B 52 19.718 2.965 11.019 1.00 25.00 O ATOM 640 CB GLN B 52 22.665 2.878 10.969 1.00 25.00 C ATOM 641 CG GLN B 52 24.081 2.471 11.506 1.00 25.00 C ATOM 642 CD GLN B 52 24.988 3.701 11.699 1.00 25.00 C ATOM 643 OE1 GLN B 52 24.918 4.401 12.705 1.00 25.00 O ATOM 644 NE2 GLN B 52 25.828 3.966 10.732 1.00 25.00 N ATOM 0 H GLN B 52 22.858 1.537 8.832 1.00 25.00 H new ATOM 0 HA GLN B 52 21.629 0.966 11.433 1.00 25.00 H new ATOM 0 HB2 GLN B 52 22.791 3.499 10.082 1.00 25.00 H new ATOM 0 HB3 GLN B 52 22.168 3.492 11.720 1.00 25.00 H new ATOM 0 HG2 GLN B 52 23.974 1.945 12.454 1.00 25.00 H new ATOM 0 HG3 GLN B 52 24.550 1.778 10.808 1.00 25.00 H new ATOM 0 HE21 GLN B 52 25.863 3.366 9.908 1.00 25.00 H new ATOM 0 HE22 GLN B 52 26.448 4.773 10.802 1.00 25.00 H new ATOM 653 N GLY B 53 19.971 2.064 8.996 1.00 25.00 N ATOM 654 CA GLY B 53 18.764 2.687 8.483 1.00 25.00 C ATOM 655 C GLY B 53 17.434 2.185 8.939 1.00 25.00 C ATOM 656 O GLY B 53 16.456 2.926 8.966 1.00 25.00 O ATOM 0 H GLY B 53 20.461 1.465 8.331 1.00 25.00 H new ATOM 0 HA2 GLY B 53 18.814 3.749 8.725 1.00 25.00 H new ATOM 0 HA3 GLY B 53 18.790 2.607 7.396 1.00 25.00 H new ATOM 660 N PHE B 54 17.369 0.917 9.316 1.00 25.00 N ATOM 661 CA PHE B 54 16.120 0.349 9.771 1.00 25.00 C ATOM 662 C PHE B 54 15.672 0.864 11.149 1.00 25.00 C ATOM 663 O PHE B 54 14.485 0.770 11.510 1.00 25.00 O ATOM 664 CB PHE B 54 16.178 -1.174 9.775 1.00 25.00 C ATOM 665 CG PHE B 54 15.218 -1.849 8.817 1.00 25.00 C ATOM 666 CD1 PHE B 54 13.826 -1.836 9.090 1.00 25.00 C ATOM 667 CD2 PHE B 54 15.684 -2.406 7.612 1.00 25.00 C ATOM 668 CE1 PHE B 54 12.928 -2.408 8.196 1.00 25.00 C ATOM 669 CE2 PHE B 54 14.815 -3.044 6.698 1.00 25.00 C ATOM 670 CZ PHE B 54 13.433 -3.040 6.999 1.00 25.00 C ATOM 0 H PHE B 54 18.159 0.272 9.315 1.00 25.00 H new ATOM 0 HA PHE B 54 15.370 0.682 9.054 1.00 25.00 H new ATOM 0 HB2 PHE B 54 17.193 -1.486 9.529 1.00 25.00 H new ATOM 0 HB3 PHE B 54 15.971 -1.529 10.785 1.00 25.00 H new ATOM 0 HD1 PHE B 54 13.462 -1.379 9.998 1.00 25.00 H new ATOM 0 HD2 PHE B 54 16.737 -2.344 7.379 1.00 25.00 H new ATOM 0 HE1 PHE B 54 11.867 -2.380 8.394 1.00 25.00 H new ATOM 0 HE2 PHE B 54 15.192 -3.517 5.803 1.00 25.00 H new ATOM 0 HZ PHE B 54 12.742 -3.519 6.321 1.00 25.00 H new