USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 Single : A 96 THR OG1 : rot 180:sc= -0.513 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 99 SER OG : rot 180:sc= 0 USER MOD Single : A 101 LYS NZ :NH3+ 140:sc= -0.311 (180deg=-2.34!) USER MOD Single : A 113 SER OG : rot 41:sc= 0.917 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.422 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.271 -0.004 0.019 1.00 65.13 N ATOM 2 CA CYS A 93 2.053 0.004 -1.212 1.00 71.10 C ATOM 3 C CYS A 93 1.220 -0.498 -2.388 1.00 43.13 C ATOM 4 O CYS A 93 1.075 0.190 -3.399 1.00 11.34 O ATOM 5 CB CYS A 93 3.304 -0.862 -1.052 1.00 71.32 C ATOM 6 SG CYS A 93 4.709 -0.337 -2.086 1.00 30.02 S ATOM 0 HA CYS A 93 2.355 1.032 -1.415 1.00 71.10 H new ATOM 0 HB2 CYS A 93 3.611 -0.848 -0.006 1.00 71.32 H new ATOM 0 HB3 CYS A 93 3.052 -1.894 -1.297 1.00 71.32 H new ATOM 11 N VAL A 94 0.675 -1.702 -2.249 1.00 61.31 N ATOM 12 CA VAL A 94 -0.144 -2.296 -3.299 1.00 32.53 C ATOM 13 C VAL A 94 -1.594 -2.439 -2.850 1.00 31.04 C ATOM 14 O VAL A 94 -1.909 -2.273 -1.672 1.00 22.34 O ATOM 15 CB VAL A 94 0.392 -3.680 -3.713 1.00 54.35 C ATOM 16 CG1 VAL A 94 -0.351 -4.783 -2.976 1.00 23.35 C ATOM 17 CG2 VAL A 94 0.279 -3.865 -5.219 1.00 51.42 C ATOM 0 H VAL A 94 0.786 -2.285 -1.420 1.00 61.31 H new ATOM 0 HA VAL A 94 -0.096 -1.624 -4.156 1.00 32.53 H new ATOM 0 HB VAL A 94 1.445 -3.739 -3.440 1.00 54.35 H new ATOM 0 HG11 VAL A 94 0.041 -5.753 -3.281 1.00 23.35 H new ATOM 0 HG12 VAL A 94 -0.215 -4.658 -1.902 1.00 23.35 H new ATOM 0 HG13 VAL A 94 -1.413 -4.729 -3.216 1.00 23.35 H new ATOM 0 HG21 VAL A 94 0.662 -4.848 -5.495 1.00 51.42 H new ATOM 0 HG22 VAL A 94 -0.766 -3.786 -5.518 1.00 51.42 H new ATOM 0 HG23 VAL A 94 0.860 -3.094 -5.725 1.00 51.42 H new ATOM 27 N ALA A 95 -2.473 -2.748 -3.797 1.00 15.11 N ATOM 28 CA ALA A 95 -3.890 -2.916 -3.499 1.00 14.54 C ATOM 29 C ALA A 95 -4.121 -4.116 -2.587 1.00 12.11 C ATOM 30 O ALA A 95 -4.286 -3.967 -1.376 1.00 4.25 O ATOM 31 CB ALA A 95 -4.686 -3.068 -4.786 1.00 54.43 C ATOM 0 H ALA A 95 -2.229 -2.887 -4.778 1.00 15.11 H new ATOM 0 HA ALA A 95 -4.234 -2.024 -2.976 1.00 14.54 H new ATOM 0 HB1 ALA A 95 -5.742 -3.193 -4.548 1.00 54.43 H new ATOM 0 HB2 ALA A 95 -4.555 -2.178 -5.402 1.00 54.43 H new ATOM 0 HB3 ALA A 95 -4.332 -3.942 -5.332 1.00 54.43 H new ATOM 37 N THR A 96 -4.133 -5.307 -3.176 1.00 72.55 N ATOM 38 CA THR A 96 -4.346 -6.533 -2.418 1.00 21.53 C ATOM 39 C THR A 96 -4.318 -7.756 -3.328 1.00 45.44 C ATOM 40 O THR A 96 -5.088 -7.847 -4.285 1.00 3.15 O ATOM 41 CB THR A 96 -5.688 -6.501 -1.663 1.00 31.14 C ATOM 42 OG1 THR A 96 -6.506 -5.438 -2.163 1.00 12.31 O ATOM 43 CG2 THR A 96 -5.464 -6.316 -0.169 1.00 75.23 C ATOM 0 H THR A 96 -3.998 -5.449 -4.177 1.00 72.55 H new ATOM 0 HA THR A 96 -3.532 -6.602 -1.696 1.00 21.53 H new ATOM 0 HB THR A 96 -6.193 -7.454 -1.823 1.00 31.14 H new ATOM 0 HG1 THR A 96 -7.358 -5.425 -1.679 1.00 12.31 H new ATOM 0 HG21 THR A 96 -6.426 -6.296 0.343 1.00 75.23 H new ATOM 0 HG22 THR A 96 -4.865 -7.142 0.214 1.00 75.23 H new ATOM 0 HG23 THR A 96 -4.940 -5.376 0.007 1.00 75.23 H new ATOM 51 N ARG A 97 -3.426 -8.693 -3.025 1.00 64.13 N ATOM 52 CA ARG A 97 -3.297 -9.910 -3.818 1.00 31.13 C ATOM 53 C ARG A 97 -3.207 -9.583 -5.305 1.00 64.24 C ATOM 54 O ARG A 97 -3.759 -10.296 -6.142 1.00 53.21 O ATOM 55 CB ARG A 97 -4.485 -10.839 -3.560 1.00 64.51 C ATOM 56 CG ARG A 97 -4.235 -12.278 -3.983 1.00 10.03 C ATOM 57 CD ARG A 97 -5.442 -12.866 -4.696 1.00 71.35 C ATOM 58 NE ARG A 97 -5.812 -12.090 -5.877 1.00 14.35 N ATOM 59 CZ ARG A 97 -6.796 -12.430 -6.701 1.00 73.44 C ATOM 60 NH1 ARG A 97 -7.505 -13.528 -6.476 1.00 0.02 N ATOM 61 NH2 ARG A 97 -7.073 -11.672 -7.754 1.00 73.05 N ATOM 0 H ARG A 97 -2.782 -8.633 -2.236 1.00 64.13 H new ATOM 0 HA ARG A 97 -2.378 -10.414 -3.519 1.00 31.13 H new ATOM 0 HB2 ARG A 97 -4.728 -10.818 -2.498 1.00 64.51 H new ATOM 0 HB3 ARG A 97 -5.356 -10.458 -4.093 1.00 64.51 H new ATOM 0 HG2 ARG A 97 -3.367 -12.320 -4.640 1.00 10.03 H new ATOM 0 HG3 ARG A 97 -4.000 -12.881 -3.106 1.00 10.03 H new ATOM 0 HD2 ARG A 97 -5.224 -13.893 -4.990 1.00 71.35 H new ATOM 0 HD3 ARG A 97 -6.287 -12.904 -4.008 1.00 71.35 H new ATOM 0 HE ARG A 97 -5.285 -11.240 -6.080 1.00 14.35 H new ATOM 0 HH11 ARG A 97 -7.295 -14.114 -5.668 1.00 0.02 H new ATOM 0 HH12 ARG A 97 -8.260 -13.786 -7.111 1.00 0.02 H new ATOM 0 HH21 ARG A 97 -6.530 -10.827 -7.931 1.00 73.05 H new ATOM 0 HH22 ARG A 97 -7.829 -11.934 -8.386 1.00 73.05 H new ATOM 75 N ASN A 98 -2.506 -8.500 -5.626 1.00 70.35 N ATOM 76 CA ASN A 98 -2.344 -8.078 -7.013 1.00 70.21 C ATOM 77 C ASN A 98 -0.875 -8.115 -7.425 1.00 35.31 C ATOM 78 O ASN A 98 -0.476 -8.920 -8.267 1.00 33.05 O ATOM 79 CB ASN A 98 -2.904 -6.668 -7.207 1.00 54.24 C ATOM 80 CG ASN A 98 -4.205 -6.665 -7.988 1.00 2.25 C ATOM 81 OD1 ASN A 98 -5.073 -7.510 -7.771 1.00 54.11 O ATOM 82 ND2 ASN A 98 -4.344 -5.711 -8.901 1.00 72.33 N ATOM 0 H ASN A 98 -2.041 -7.899 -4.945 1.00 70.35 H new ATOM 0 HA ASN A 98 -2.898 -8.772 -7.645 1.00 70.21 H new ATOM 0 HB2 ASN A 98 -3.067 -6.208 -6.233 1.00 54.24 H new ATOM 0 HB3 ASN A 98 -2.168 -6.056 -7.729 1.00 54.24 H new ATOM 0 HD21 ASN A 98 -5.198 -5.658 -9.457 1.00 72.33 H new ATOM 0 HD22 ASN A 98 -3.597 -5.032 -9.046 1.00 72.33 H new ATOM 89 N SER A 99 -0.076 -7.239 -6.825 1.00 70.02 N ATOM 90 CA SER A 99 1.348 -7.169 -7.132 1.00 11.05 C ATOM 91 C SER A 99 2.086 -6.330 -6.093 1.00 64.00 C ATOM 92 O SER A 99 2.495 -5.201 -6.366 1.00 53.21 O ATOM 93 CB SER A 99 1.563 -6.579 -8.527 1.00 14.14 C ATOM 94 OG SER A 99 2.932 -6.610 -8.888 1.00 64.34 O ATOM 0 H SER A 99 -0.390 -6.568 -6.124 1.00 70.02 H new ATOM 0 HA SER A 99 1.750 -8.182 -7.109 1.00 11.05 H new ATOM 0 HB2 SER A 99 0.979 -7.140 -9.256 1.00 14.14 H new ATOM 0 HB3 SER A 99 1.201 -5.551 -8.550 1.00 14.14 H new ATOM 0 HG SER A 99 3.043 -6.229 -9.784 1.00 64.34 H new ATOM 100 N CYS A 100 2.254 -6.890 -4.900 1.00 24.41 N ATOM 101 CA CYS A 100 2.943 -6.196 -3.818 1.00 72.15 C ATOM 102 C CYS A 100 4.038 -5.286 -4.367 1.00 11.22 C ATOM 103 O CYS A 100 4.134 -4.116 -3.993 1.00 71.53 O ATOM 104 CB CYS A 100 3.546 -7.205 -2.839 1.00 52.10 C ATOM 105 SG CYS A 100 2.563 -7.450 -1.325 1.00 3.54 S ATOM 0 H CYS A 100 1.922 -7.824 -4.658 1.00 24.41 H new ATOM 0 HA CYS A 100 2.213 -5.581 -3.291 1.00 72.15 H new ATOM 0 HB2 CYS A 100 3.659 -8.164 -3.345 1.00 52.10 H new ATOM 0 HB3 CYS A 100 4.546 -6.872 -2.560 1.00 52.10 H new ATOM 110 N LYS A 101 4.862 -5.830 -5.255 1.00 61.24 N ATOM 111 CA LYS A 101 5.950 -5.069 -5.858 1.00 1.34 C ATOM 112 C LYS A 101 6.057 -5.360 -7.351 1.00 31.51 C ATOM 113 O LYS A 101 5.740 -6.455 -7.818 1.00 44.43 O ATOM 114 CB LYS A 101 7.275 -5.399 -5.167 1.00 31.35 C ATOM 115 CG LYS A 101 7.859 -6.739 -5.581 1.00 4.42 C ATOM 116 CD LYS A 101 9.014 -6.566 -6.554 1.00 33.32 C ATOM 117 CE LYS A 101 10.205 -5.891 -5.892 1.00 11.05 C ATOM 118 NZ LYS A 101 10.596 -6.572 -4.626 1.00 54.11 N ATOM 0 H LYS A 101 4.797 -6.797 -5.574 1.00 61.24 H new ATOM 0 HA LYS A 101 5.733 -4.009 -5.728 1.00 1.34 H new ATOM 0 HB2 LYS A 101 7.997 -4.613 -5.389 1.00 31.35 H new ATOM 0 HB3 LYS A 101 7.123 -5.396 -4.088 1.00 31.35 H new ATOM 0 HG2 LYS A 101 8.204 -7.276 -4.697 1.00 4.42 H new ATOM 0 HG3 LYS A 101 7.082 -7.349 -6.042 1.00 4.42 H new ATOM 0 HD2 LYS A 101 9.315 -7.540 -6.940 1.00 33.32 H new ATOM 0 HD3 LYS A 101 8.686 -5.972 -7.407 1.00 33.32 H new ATOM 0 HE2 LYS A 101 11.050 -5.890 -6.580 1.00 11.05 H new ATOM 0 HE3 LYS A 101 9.962 -4.849 -5.684 1.00 11.05 H new ATOM 0 HZ1 LYS A 101 11.633 -6.608 -4.557 1.00 54.11 H new ATOM 0 HZ2 LYS A 101 10.213 -6.044 -3.816 1.00 54.11 H new ATOM 0 HZ3 LYS A 101 10.215 -7.540 -4.620 1.00 54.11 H new ATOM 132 N PRO A 102 6.515 -4.361 -8.119 1.00 15.51 N ATOM 133 CA PRO A 102 6.676 -4.487 -9.570 1.00 75.14 C ATOM 134 C PRO A 102 7.814 -5.429 -9.947 1.00 42.34 C ATOM 135 O PRO A 102 8.833 -5.000 -10.489 1.00 32.30 O ATOM 136 CB PRO A 102 6.993 -3.058 -10.018 1.00 71.10 C ATOM 137 CG PRO A 102 7.591 -2.409 -8.818 1.00 23.31 C ATOM 138 CD PRO A 102 6.911 -3.029 -7.629 1.00 74.42 C ATOM 0 HA PRO A 102 5.789 -4.909 -10.043 1.00 75.14 H new ATOM 0 HB2 PRO A 102 7.687 -3.051 -10.859 1.00 71.10 H new ATOM 0 HB3 PRO A 102 6.093 -2.536 -10.343 1.00 71.10 H new ATOM 0 HG2 PRO A 102 8.668 -2.574 -8.781 1.00 23.31 H new ATOM 0 HG3 PRO A 102 7.434 -1.331 -8.839 1.00 23.31 H new ATOM 0 HD2 PRO A 102 7.582 -3.099 -6.773 1.00 74.42 H new ATOM 0 HD3 PRO A 102 6.048 -2.445 -7.310 1.00 74.42 H new ATOM 146 N ALA A 103 7.634 -6.713 -9.658 1.00 21.22 N ATOM 147 CA ALA A 103 8.646 -7.715 -9.969 1.00 73.51 C ATOM 148 C ALA A 103 8.371 -9.021 -9.230 1.00 10.42 C ATOM 149 O ALA A 103 8.780 -10.094 -9.672 1.00 41.53 O ATOM 150 CB ALA A 103 10.032 -7.192 -9.622 1.00 54.15 C ATOM 0 H ALA A 103 6.797 -7.084 -9.209 1.00 21.22 H new ATOM 0 HA ALA A 103 8.604 -7.917 -11.039 1.00 73.51 H new ATOM 0 HB1 ALA A 103 10.777 -7.951 -9.860 1.00 54.15 H new ATOM 0 HB2 ALA A 103 10.236 -6.290 -10.199 1.00 54.15 H new ATOM 0 HB3 ALA A 103 10.077 -6.960 -8.558 1.00 54.15 H new ATOM 156 N ALA A 104 7.676 -8.921 -8.101 1.00 64.11 N ATOM 157 CA ALA A 104 7.346 -10.094 -7.301 1.00 62.14 C ATOM 158 C ALA A 104 6.347 -9.746 -6.203 1.00 61.31 C ATOM 159 O ALA A 104 5.496 -8.875 -6.379 1.00 34.42 O ATOM 160 CB ALA A 104 8.608 -10.694 -6.699 1.00 31.30 C ATOM 0 H ALA A 104 7.331 -8.040 -7.720 1.00 64.11 H new ATOM 0 HA ALA A 104 6.883 -10.832 -7.956 1.00 62.14 H new ATOM 0 HB1 ALA A 104 8.347 -11.569 -6.104 1.00 31.30 H new ATOM 0 HB2 ALA A 104 9.288 -10.988 -7.498 1.00 31.30 H new ATOM 0 HB3 ALA A 104 9.095 -9.955 -6.063 1.00 31.30 H new ATOM 166 N ALA A 105 6.457 -10.433 -5.071 1.00 32.14 N ATOM 167 CA ALA A 105 5.564 -10.195 -3.944 1.00 34.45 C ATOM 168 C ALA A 105 6.331 -9.665 -2.737 1.00 61.41 C ATOM 169 O ALA A 105 6.833 -10.437 -1.921 1.00 63.50 O ATOM 170 CB ALA A 105 4.821 -11.473 -3.580 1.00 5.13 C ATOM 0 H ALA A 105 7.156 -11.159 -4.910 1.00 32.14 H new ATOM 0 HA ALA A 105 4.839 -9.438 -4.241 1.00 34.45 H new ATOM 0 HB1 ALA A 105 4.158 -11.281 -2.737 1.00 5.13 H new ATOM 0 HB2 ALA A 105 4.234 -11.808 -4.435 1.00 5.13 H new ATOM 0 HB3 ALA A 105 5.539 -12.246 -3.308 1.00 5.13 H new ATOM 176 N ALA A 106 6.418 -8.343 -2.631 1.00 64.54 N ATOM 177 CA ALA A 106 7.124 -7.711 -1.524 1.00 12.32 C ATOM 178 C ALA A 106 6.540 -6.336 -1.215 1.00 30.32 C ATOM 179 O ALA A 106 7.085 -5.312 -1.627 1.00 51.12 O ATOM 180 CB ALA A 106 8.608 -7.597 -1.839 1.00 71.13 C ATOM 0 H ALA A 106 6.008 -7.689 -3.298 1.00 64.54 H new ATOM 0 HA ALA A 106 6.999 -8.338 -0.641 1.00 12.32 H new ATOM 0 HB1 ALA A 106 9.122 -7.123 -1.003 1.00 71.13 H new ATOM 0 HB2 ALA A 106 9.023 -8.592 -2.003 1.00 71.13 H new ATOM 0 HB3 ALA A 106 8.744 -6.995 -2.737 1.00 71.13 H new ATOM 186 N CYS A 107 5.428 -6.321 -0.487 1.00 41.23 N ATOM 187 CA CYS A 107 4.769 -5.072 -0.124 1.00 30.44 C ATOM 188 C CYS A 107 5.737 -4.134 0.591 1.00 21.34 C ATOM 189 O CYS A 107 6.814 -4.547 1.023 1.00 42.31 O ATOM 190 CB CYS A 107 3.559 -5.352 0.770 1.00 52.32 C ATOM 191 SG CYS A 107 2.258 -6.345 -0.030 1.00 13.11 S ATOM 0 H CYS A 107 4.965 -7.160 -0.137 1.00 41.23 H new ATOM 0 HA CYS A 107 4.432 -4.588 -1.040 1.00 30.44 H new ATOM 0 HB2 CYS A 107 3.896 -5.870 1.668 1.00 52.32 H new ATOM 0 HB3 CYS A 107 3.131 -4.403 1.091 1.00 52.32 H new ATOM 196 N CYS A 108 5.346 -2.870 0.714 1.00 71.25 N ATOM 197 CA CYS A 108 6.177 -1.872 1.376 1.00 64.45 C ATOM 198 C CYS A 108 5.416 -1.198 2.513 1.00 1.01 C ATOM 199 O CYS A 108 6.017 -0.642 3.432 1.00 23.15 O ATOM 200 CB CYS A 108 6.648 -0.821 0.369 1.00 62.14 C ATOM 201 SG CYS A 108 6.409 -1.300 -1.373 1.00 3.13 S ATOM 0 H CYS A 108 4.457 -2.512 0.363 1.00 71.25 H new ATOM 0 HA CYS A 108 7.046 -2.379 1.795 1.00 64.45 H new ATOM 0 HB2 CYS A 108 6.113 0.110 0.555 1.00 62.14 H new ATOM 0 HB3 CYS A 108 7.706 -0.620 0.538 1.00 62.14 H new ATOM 206 N ASP A 109 4.091 -1.252 2.444 1.00 54.42 N ATOM 207 CA ASP A 109 3.246 -0.648 3.468 1.00 42.51 C ATOM 208 C ASP A 109 3.691 -1.078 4.862 1.00 32.22 C ATOM 209 O ASP A 109 3.849 -2.264 5.151 1.00 21.52 O ATOM 210 CB ASP A 109 1.783 -1.032 3.244 1.00 13.44 C ATOM 211 CG ASP A 109 0.846 0.152 3.386 1.00 74.41 C ATOM 212 OD1 ASP A 109 0.886 1.047 2.517 1.00 40.22 O ATOM 213 OD2 ASP A 109 0.072 0.183 4.366 1.00 22.52 O ATOM 0 H ASP A 109 3.578 -1.708 1.689 1.00 54.42 H new ATOM 0 HA ASP A 109 3.344 0.435 3.393 1.00 42.51 H new ATOM 0 HB2 ASP A 109 1.672 -1.463 2.249 1.00 13.44 H new ATOM 0 HB3 ASP A 109 1.499 -1.804 3.959 1.00 13.44 H new ATOM 218 N PRO A 110 3.899 -0.093 5.748 1.00 15.21 N ATOM 219 CA PRO A 110 4.328 -0.345 7.127 1.00 64.33 C ATOM 220 C PRO A 110 3.235 -1.000 7.964 1.00 63.50 C ATOM 221 O PRO A 110 3.480 -1.985 8.660 1.00 10.05 O ATOM 222 CB PRO A 110 4.645 1.054 7.661 1.00 24.42 C ATOM 223 CG PRO A 110 3.812 1.972 6.836 1.00 41.30 C ATOM 224 CD PRO A 110 3.729 1.344 5.472 1.00 22.24 C ATOM 0 HA PRO A 110 5.171 -1.034 7.172 1.00 64.33 H new ATOM 0 HB2 PRO A 110 4.398 1.139 8.719 1.00 24.42 H new ATOM 0 HB3 PRO A 110 5.706 1.285 7.561 1.00 24.42 H new ATOM 0 HG2 PRO A 110 2.820 2.094 7.270 1.00 41.30 H new ATOM 0 HG3 PRO A 110 4.261 2.964 6.782 1.00 41.30 H new ATOM 0 HD2 PRO A 110 2.773 1.551 4.992 1.00 22.24 H new ATOM 0 HD3 PRO A 110 4.507 1.721 4.808 1.00 22.24 H new ATOM 232 N ALA A 111 2.029 -0.448 7.891 1.00 52.24 N ATOM 233 CA ALA A 111 0.898 -0.980 8.640 1.00 72.50 C ATOM 234 C ALA A 111 0.465 -2.336 8.092 1.00 63.05 C ATOM 235 O ALA A 111 -0.042 -3.181 8.828 1.00 15.13 O ATOM 236 CB ALA A 111 -0.266 0.000 8.607 1.00 25.35 C ATOM 0 H ALA A 111 1.810 0.368 7.320 1.00 52.24 H new ATOM 0 HA ALA A 111 1.213 -1.119 9.674 1.00 72.50 H new ATOM 0 HB1 ALA A 111 -1.104 -0.411 9.171 1.00 25.35 H new ATOM 0 HB2 ALA A 111 0.042 0.946 9.053 1.00 25.35 H new ATOM 0 HB3 ALA A 111 -0.571 0.168 7.574 1.00 25.35 H new ATOM 242 N ALA A 112 0.669 -2.536 6.794 1.00 62.53 N ATOM 243 CA ALA A 112 0.301 -3.790 6.147 1.00 24.02 C ATOM 244 C ALA A 112 1.488 -4.746 6.088 1.00 41.24 C ATOM 245 O ALA A 112 2.611 -4.379 6.433 1.00 0.42 O ATOM 246 CB ALA A 112 -0.236 -3.525 4.749 1.00 50.23 C ATOM 0 H ALA A 112 1.087 -1.846 6.170 1.00 62.53 H new ATOM 0 HA ALA A 112 -0.482 -4.261 6.741 1.00 24.02 H new ATOM 0 HB1 ALA A 112 -0.507 -4.470 4.278 1.00 50.23 H new ATOM 0 HB2 ALA A 112 -1.117 -2.886 4.813 1.00 50.23 H new ATOM 0 HB3 ALA A 112 0.530 -3.029 4.153 1.00 50.23 H new ATOM 252 N SER A 113 1.232 -5.974 5.648 1.00 53.44 N ATOM 253 CA SER A 113 2.279 -6.984 5.547 1.00 15.21 C ATOM 254 C SER A 113 1.803 -8.180 4.728 1.00 14.30 C ATOM 255 O SER A 113 0.872 -8.885 5.120 1.00 44.00 O ATOM 256 CB SER A 113 2.708 -7.444 6.941 1.00 34.55 C ATOM 257 OG SER A 113 3.798 -6.675 7.420 1.00 75.52 O ATOM 0 H SER A 113 0.308 -6.293 5.356 1.00 53.44 H new ATOM 0 HA SER A 113 3.134 -6.537 5.040 1.00 15.21 H new ATOM 0 HB2 SER A 113 1.868 -7.358 7.630 1.00 34.55 H new ATOM 0 HB3 SER A 113 2.988 -8.497 6.910 1.00 34.55 H new ATOM 0 HG SER A 113 3.662 -5.733 7.186 1.00 75.52 H new ATOM 263 N CYS A 114 2.447 -8.402 3.588 1.00 45.03 N ATOM 264 CA CYS A 114 2.092 -9.511 2.711 1.00 32.31 C ATOM 265 C CYS A 114 2.223 -10.845 3.441 1.00 13.12 C ATOM 266 O CYS A 114 2.459 -10.883 4.649 1.00 51.01 O ATOM 267 CB CYS A 114 2.980 -9.510 1.466 1.00 45.33 C ATOM 268 SG CYS A 114 2.732 -8.071 0.377 1.00 53.34 S ATOM 0 H CYS A 114 3.219 -7.828 3.249 1.00 45.03 H new ATOM 0 HA CYS A 114 1.053 -9.382 2.408 1.00 32.31 H new ATOM 0 HB2 CYS A 114 4.024 -9.541 1.777 1.00 45.33 H new ATOM 0 HB3 CYS A 114 2.790 -10.420 0.897 1.00 45.33 H new ATOM 273 N TYR A 115 2.068 -11.936 2.700 1.00 70.21 N ATOM 274 CA TYR A 115 2.167 -13.272 3.276 1.00 15.11 C ATOM 275 C TYR A 115 3.058 -14.169 2.423 1.00 71.03 C ATOM 276 O TYR A 115 2.744 -14.458 1.268 1.00 61.33 O ATOM 277 CB TYR A 115 0.776 -13.896 3.411 1.00 5.34 C ATOM 278 CG TYR A 115 0.798 -15.318 3.925 1.00 42.41 C ATOM 279 CD1 TYR A 115 1.002 -16.386 3.060 1.00 34.11 C ATOM 280 CD2 TYR A 115 0.614 -15.593 5.274 1.00 4.02 C ATOM 281 CE1 TYR A 115 1.022 -17.687 3.525 1.00 74.15 C ATOM 282 CE2 TYR A 115 0.634 -16.891 5.748 1.00 43.53 C ATOM 283 CZ TYR A 115 0.838 -17.934 4.869 1.00 20.10 C ATOM 284 OH TYR A 115 0.857 -19.228 5.337 1.00 61.25 O ATOM 0 H TYR A 115 1.873 -11.922 1.699 1.00 70.21 H new ATOM 0 HA TYR A 115 2.615 -13.181 4.265 1.00 15.11 H new ATOM 0 HB2 TYR A 115 0.176 -13.284 4.085 1.00 5.34 H new ATOM 0 HB3 TYR A 115 0.283 -13.877 2.439 1.00 5.34 H new ATOM 0 HD1 TYR A 115 1.147 -16.196 2.007 1.00 34.11 H new ATOM 0 HD2 TYR A 115 0.453 -14.778 5.964 1.00 4.02 H new ATOM 0 HE1 TYR A 115 1.181 -18.506 2.839 1.00 74.15 H new ATOM 0 HE2 TYR A 115 0.491 -17.087 6.800 1.00 43.53 H new ATOM 0 HH TYR A 115 0.713 -19.227 6.306 1.00 61.25 H new ATOM 294 N CYS A 116 4.172 -14.607 3.000 1.00 35.04 N ATOM 295 CA CYS A 116 5.110 -15.472 2.296 1.00 42.54 C ATOM 296 C CYS A 116 4.536 -16.875 2.127 1.00 31.34 C ATOM 297 O CYS A 116 4.229 -17.553 3.108 1.00 31.12 O ATOM 298 CB CYS A 116 6.439 -15.539 3.051 1.00 61.43 C ATOM 299 SG CYS A 116 7.177 -13.912 3.404 1.00 3.04 S ATOM 0 H CYS A 116 4.447 -14.376 3.955 1.00 35.04 H new ATOM 0 HA CYS A 116 5.283 -15.049 1.306 1.00 42.54 H new ATOM 0 HB2 CYS A 116 6.284 -16.067 3.992 1.00 61.43 H new ATOM 0 HB3 CYS A 116 7.147 -16.128 2.468 1.00 61.43 H new ATOM 304 N ARG A 117 4.394 -17.305 0.878 1.00 50.33 N ATOM 305 CA ARG A 117 3.856 -18.627 0.580 1.00 0.35 C ATOM 306 C ARG A 117 4.966 -19.581 0.150 1.00 70.20 C ATOM 307 O ARG A 117 4.889 -20.787 0.387 1.00 10.11 O ATOM 308 CB ARG A 117 2.794 -18.534 -0.517 1.00 44.21 C ATOM 309 CG ARG A 117 2.718 -17.166 -1.176 1.00 34.21 C ATOM 310 CD ARG A 117 3.810 -16.988 -2.219 1.00 74.21 C ATOM 311 NE ARG A 117 3.378 -17.426 -3.544 1.00 33.23 N ATOM 312 CZ ARG A 117 2.452 -16.798 -4.260 1.00 1.21 C ATOM 313 NH1 ARG A 117 1.865 -15.710 -3.782 1.00 14.33 N ATOM 314 NH2 ARG A 117 2.113 -17.258 -5.458 1.00 12.45 N ATOM 0 H ARG A 117 4.644 -16.757 0.055 1.00 50.33 H new ATOM 0 HA ARG A 117 3.396 -19.018 1.488 1.00 0.35 H new ATOM 0 HB2 ARG A 117 3.004 -19.284 -1.279 1.00 44.21 H new ATOM 0 HB3 ARG A 117 1.821 -18.777 -0.091 1.00 44.21 H new ATOM 0 HG2 ARG A 117 1.742 -17.041 -1.645 1.00 34.21 H new ATOM 0 HG3 ARG A 117 2.809 -16.390 -0.416 1.00 34.21 H new ATOM 0 HD2 ARG A 117 4.103 -15.939 -2.262 1.00 74.21 H new ATOM 0 HD3 ARG A 117 4.693 -17.554 -1.920 1.00 74.21 H new ATOM 0 HE ARG A 117 3.811 -18.260 -3.941 1.00 33.23 H new ATOM 0 HH11 ARG A 117 2.124 -15.353 -2.862 1.00 14.33 H new ATOM 0 HH12 ARG A 117 1.154 -15.230 -4.334 1.00 14.33 H new ATOM 0 HH21 ARG A 117 2.564 -18.094 -5.829 1.00 12.45 H new ATOM 0 HH22 ARG A 117 1.402 -16.775 -6.007 1.00 12.45 H new ATOM 328 N PHE A 118 5.997 -19.033 -0.484 1.00 62.44 N ATOM 329 CA PHE A 118 7.122 -19.836 -0.950 1.00 5.14 C ATOM 330 C PHE A 118 6.844 -20.412 -2.335 1.00 32.02 C ATOM 331 O PHE A 118 7.750 -20.547 -3.157 1.00 50.12 O ATOM 332 CB PHE A 118 7.411 -20.969 0.038 1.00 40.33 C ATOM 333 CG PHE A 118 8.858 -21.368 0.085 1.00 22.14 C ATOM 334 CD1 PHE A 118 9.810 -20.510 0.612 1.00 64.14 C ATOM 335 CD2 PHE A 118 9.266 -22.601 -0.396 1.00 63.44 C ATOM 336 CE1 PHE A 118 11.143 -20.875 0.657 1.00 11.44 C ATOM 337 CE2 PHE A 118 10.597 -22.972 -0.353 1.00 2.42 C ATOM 338 CZ PHE A 118 11.537 -22.107 0.174 1.00 52.35 C ATOM 0 H PHE A 118 6.077 -18.037 -0.687 1.00 62.44 H new ATOM 0 HA PHE A 118 7.996 -19.188 -1.015 1.00 5.14 H new ATOM 0 HB2 PHE A 118 7.095 -20.661 1.035 1.00 40.33 H new ATOM 0 HB3 PHE A 118 6.811 -21.838 -0.232 1.00 40.33 H new ATOM 0 HD1 PHE A 118 9.507 -19.545 0.992 1.00 64.14 H new ATOM 0 HD2 PHE A 118 8.536 -23.281 -0.810 1.00 63.44 H new ATOM 0 HE1 PHE A 118 11.875 -20.197 1.070 1.00 11.44 H new ATOM 0 HE2 PHE A 118 10.902 -23.937 -0.731 1.00 2.42 H new ATOM 0 HZ PHE A 118 12.578 -22.394 0.208 1.00 52.35 H new ATOM 348 N PHE A 119 5.583 -20.751 -2.585 1.00 45.14 N ATOM 349 CA PHE A 119 5.184 -21.314 -3.870 1.00 23.11 C ATOM 350 C PHE A 119 5.822 -20.545 -5.023 1.00 53.50 C ATOM 351 O PHE A 119 6.219 -21.131 -6.030 1.00 53.32 O ATOM 352 CB PHE A 119 3.661 -21.293 -4.009 1.00 34.25 C ATOM 353 CG PHE A 119 3.114 -22.452 -4.792 1.00 30.53 C ATOM 354 CD1 PHE A 119 2.972 -22.371 -6.167 1.00 54.34 C ATOM 355 CD2 PHE A 119 2.742 -23.624 -4.152 1.00 11.12 C ATOM 356 CE1 PHE A 119 2.469 -23.436 -6.891 1.00 42.32 C ATOM 357 CE2 PHE A 119 2.239 -24.692 -4.870 1.00 64.23 C ATOM 358 CZ PHE A 119 2.102 -24.598 -6.241 1.00 53.34 C ATOM 0 H PHE A 119 4.821 -20.646 -1.915 1.00 45.14 H new ATOM 0 HA PHE A 119 5.531 -22.346 -3.909 1.00 23.11 H new ATOM 0 HB2 PHE A 119 3.214 -21.293 -3.015 1.00 34.25 H new ATOM 0 HB3 PHE A 119 3.361 -20.364 -4.494 1.00 34.25 H new ATOM 0 HD1 PHE A 119 3.258 -21.465 -6.680 1.00 54.34 H new ATOM 0 HD2 PHE A 119 2.847 -23.703 -3.080 1.00 11.12 H new ATOM 0 HE1 PHE A 119 2.363 -23.359 -7.963 1.00 42.32 H new ATOM 0 HE2 PHE A 119 1.953 -25.600 -4.359 1.00 64.23 H new ATOM 0 HZ PHE A 119 1.709 -25.432 -6.804 1.00 53.34 H new ATOM 368 N ARG A 120 5.916 -19.228 -4.868 1.00 15.05 N ATOM 369 CA ARG A 120 6.503 -18.377 -5.896 1.00 34.14 C ATOM 370 C ARG A 120 7.781 -17.716 -5.389 1.00 65.43 C ATOM 371 O ARG A 120 8.482 -17.039 -6.142 1.00 31.23 O ATOM 372 CB ARG A 120 5.502 -17.306 -6.334 1.00 71.53 C ATOM 373 CG ARG A 120 5.528 -16.057 -5.469 1.00 32.33 C ATOM 374 CD ARG A 120 6.367 -14.959 -6.101 1.00 43.53 C ATOM 375 NE ARG A 120 5.639 -13.696 -6.191 1.00 12.12 N ATOM 376 CZ ARG A 120 4.600 -13.502 -6.996 1.00 64.12 C ATOM 377 NH1 ARG A 120 4.171 -14.484 -7.777 1.00 53.42 N ATOM 378 NH2 ARG A 120 3.989 -12.325 -7.021 1.00 42.42 N ATOM 0 H ARG A 120 5.593 -18.727 -4.040 1.00 15.05 H new ATOM 0 HA ARG A 120 6.753 -19.003 -6.752 1.00 34.14 H new ATOM 0 HB2 ARG A 120 5.711 -17.027 -7.367 1.00 71.53 H new ATOM 0 HB3 ARG A 120 4.498 -17.730 -6.315 1.00 71.53 H new ATOM 0 HG2 ARG A 120 4.510 -15.697 -5.317 1.00 32.33 H new ATOM 0 HG3 ARG A 120 5.929 -16.302 -4.486 1.00 32.33 H new ATOM 0 HD2 ARG A 120 7.274 -14.813 -5.515 1.00 43.53 H new ATOM 0 HD3 ARG A 120 6.678 -15.270 -7.098 1.00 43.53 H new ATOM 0 HE ARG A 120 5.945 -12.920 -5.604 1.00 12.12 H new ATOM 0 HH11 ARG A 120 4.639 -15.390 -7.760 1.00 53.42 H new ATOM 0 HH12 ARG A 120 3.373 -14.333 -8.394 1.00 53.42 H new ATOM 0 HH21 ARG A 120 4.317 -11.567 -6.422 1.00 42.42 H new ATOM 0 HH22 ARG A 120 3.191 -12.177 -7.640 1.00 42.42 H new ATOM 392 N SER A 121 8.079 -17.918 -4.110 1.00 11.34 N ATOM 393 CA SER A 121 9.271 -17.338 -3.502 1.00 31.15 C ATOM 394 C SER A 121 9.070 -15.852 -3.223 1.00 4.42 C ATOM 395 O SER A 121 9.850 -15.014 -3.674 1.00 44.43 O ATOM 396 CB SER A 121 10.483 -17.539 -4.413 1.00 2.21 C ATOM 397 OG SER A 121 10.375 -18.747 -5.146 1.00 44.43 O ATOM 0 H SER A 121 7.512 -18.479 -3.474 1.00 11.34 H new ATOM 0 HA SER A 121 9.450 -17.846 -2.555 1.00 31.15 H new ATOM 0 HB2 SER A 121 10.568 -16.698 -5.102 1.00 2.21 H new ATOM 0 HB3 SER A 121 11.394 -17.553 -3.814 1.00 2.21 H new ATOM 0 HG SER A 121 11.161 -18.852 -5.722 1.00 44.43 H new ATOM 403 N ALA A 122 8.019 -15.533 -2.476 1.00 14.33 N ATOM 404 CA ALA A 122 7.716 -14.148 -2.134 1.00 75.44 C ATOM 405 C ALA A 122 6.495 -14.062 -1.224 1.00 42.11 C ATOM 406 O ALA A 122 5.899 -15.079 -0.870 1.00 20.35 O ATOM 407 CB ALA A 122 7.493 -13.330 -3.398 1.00 1.13 C ATOM 0 H ALA A 122 7.362 -16.215 -2.096 1.00 14.33 H new ATOM 0 HA ALA A 122 8.569 -13.737 -1.594 1.00 75.44 H new ATOM 0 HB1 ALA A 122 7.268 -12.298 -3.129 1.00 1.13 H new ATOM 0 HB2 ALA A 122 8.393 -13.356 -4.012 1.00 1.13 H new ATOM 0 HB3 ALA A 122 6.658 -13.749 -3.960 1.00 1.13 H new ATOM 413 N CYS A 123 6.129 -12.841 -0.848 1.00 74.31 N ATOM 414 CA CYS A 123 4.980 -12.621 0.022 1.00 31.32 C ATOM 415 C CYS A 123 3.944 -11.732 -0.659 1.00 10.52 C ATOM 416 O CYS A 123 4.200 -10.558 -0.929 1.00 51.13 O ATOM 417 CB CYS A 123 5.427 -11.986 1.340 1.00 14.13 C ATOM 418 SG CYS A 123 6.988 -12.656 1.997 1.00 31.14 S ATOM 0 H CYS A 123 6.612 -11.989 -1.132 1.00 74.31 H new ATOM 0 HA CYS A 123 4.522 -13.588 0.229 1.00 31.32 H new ATOM 0 HB2 CYS A 123 5.538 -10.912 1.194 1.00 14.13 H new ATOM 0 HB3 CYS A 123 4.642 -12.127 2.083 1.00 14.13 H new ATOM 423 N TYR A 124 2.774 -12.298 -0.933 1.00 23.33 N ATOM 424 CA TYR A 124 1.700 -11.558 -1.584 1.00 1.11 C ATOM 425 C TYR A 124 0.841 -10.827 -0.556 1.00 63.12 C ATOM 426 O TYR A 124 0.638 -11.311 0.558 1.00 62.13 O ATOM 427 CB TYR A 124 0.829 -12.504 -2.412 1.00 64.23 C ATOM 428 CG TYR A 124 -0.021 -13.433 -1.575 1.00 52.35 C ATOM 429 CD1 TYR A 124 0.528 -14.560 -0.978 1.00 34.52 C ATOM 430 CD2 TYR A 124 -1.374 -13.182 -1.382 1.00 11.53 C ATOM 431 CE1 TYR A 124 -0.246 -15.412 -0.213 1.00 52.12 C ATOM 432 CE2 TYR A 124 -2.155 -14.027 -0.617 1.00 53.44 C ATOM 433 CZ TYR A 124 -1.587 -15.141 -0.036 1.00 1.42 C ATOM 434 OH TYR A 124 -2.361 -15.986 0.726 1.00 3.54 O ATOM 0 H TYR A 124 2.545 -13.268 -0.714 1.00 23.33 H new ATOM 0 HA TYR A 124 2.152 -10.819 -2.245 1.00 1.11 H new ATOM 0 HB2 TYR A 124 0.179 -11.914 -3.058 1.00 64.23 H new ATOM 0 HB3 TYR A 124 1.470 -13.099 -3.062 1.00 64.23 H new ATOM 0 HD1 TYR A 124 1.578 -14.774 -1.114 1.00 34.52 H new ATOM 0 HD2 TYR A 124 -1.823 -12.312 -1.838 1.00 11.53 H new ATOM 0 HE1 TYR A 124 0.197 -16.285 0.244 1.00 52.12 H new ATOM 0 HE2 TYR A 124 -3.205 -13.816 -0.475 1.00 53.44 H new ATOM 0 HH TYR A 124 -3.282 -15.652 0.752 1.00 3.54 H new ATOM 444 N CYS A 125 0.339 -9.658 -0.939 1.00 74.21 N ATOM 445 CA CYS A 125 -0.499 -8.858 -0.053 1.00 61.54 C ATOM 446 C CYS A 125 -1.846 -9.536 0.180 1.00 53.13 C ATOM 447 O CYS A 125 -2.845 -9.189 -0.452 1.00 4.24 O ATOM 448 CB CYS A 125 -0.713 -7.463 -0.642 1.00 45.41 C ATOM 449 SG CYS A 125 0.399 -6.190 0.040 1.00 73.14 S ATOM 0 H CYS A 125 0.498 -9.243 -1.857 1.00 74.21 H new ATOM 0 HA CYS A 125 0.012 -8.766 0.905 1.00 61.54 H new ATOM 0 HB2 CYS A 125 -0.574 -7.511 -1.722 1.00 45.41 H new ATOM 0 HB3 CYS A 125 -1.745 -7.160 -0.467 1.00 45.41 H new ATOM 454 N ARG A 126 -1.866 -10.504 1.090 1.00 10.33 N ATOM 455 CA ARG A 126 -3.090 -11.230 1.406 1.00 23.54 C ATOM 456 C ARG A 126 -4.230 -10.266 1.717 1.00 54.44 C ATOM 457 O ARG A 126 -5.399 -10.578 1.491 1.00 12.22 O ATOM 458 CB ARG A 126 -2.860 -12.165 2.596 1.00 74.15 C ATOM 459 CG ARG A 126 -2.044 -11.538 3.714 1.00 34.33 C ATOM 460 CD ARG A 126 -2.224 -12.291 5.023 1.00 3.25 C ATOM 461 NE ARG A 126 -2.285 -13.736 4.820 1.00 1.24 N ATOM 462 CZ ARG A 126 -3.421 -14.422 4.763 1.00 25.42 C ATOM 463 NH1 ARG A 126 -4.583 -13.799 4.893 1.00 54.24 N ATOM 464 NH2 ARG A 126 -3.394 -15.736 4.576 1.00 55.34 N ATOM 0 H ARG A 126 -1.049 -10.804 1.621 1.00 10.33 H new ATOM 0 HA ARG A 126 -3.366 -11.822 0.534 1.00 23.54 H new ATOM 0 HB2 ARG A 126 -3.826 -12.477 2.994 1.00 74.15 H new ATOM 0 HB3 ARG A 126 -2.352 -13.065 2.248 1.00 74.15 H new ATOM 0 HG2 ARG A 126 -0.990 -11.533 3.438 1.00 34.33 H new ATOM 0 HG3 ARG A 126 -2.344 -10.499 3.846 1.00 34.33 H new ATOM 0 HD2 ARG A 126 -1.398 -12.054 5.694 1.00 3.25 H new ATOM 0 HD3 ARG A 126 -3.138 -11.955 5.512 1.00 3.25 H new ATOM 0 HE ARG A 126 -1.408 -14.246 4.716 1.00 1.24 H new ATOM 0 HH11 ARG A 126 -4.607 -12.790 5.037 1.00 54.24 H new ATOM 0 HH12 ARG A 126 -5.453 -14.329 4.849 1.00 54.24 H new ATOM 0 HH21 ARG A 126 -2.501 -16.219 4.476 1.00 55.34 H new ATOM 0 HH22 ARG A 126 -4.266 -16.263 4.532 1.00 55.34 H new TER 478 ARG A 126