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= -0.585 USER MOD Single : A 98 ASN : amide:sc= 0.00576 X(o=0.0058,f=0) USER MOD Single : A 99 SER OG : rot -58:sc= 0.00401 USER MOD Single : A 101 LYS NZ :NH3+ 139:sc= -0.329 (180deg=-2.52!) USER MOD Single : A 113 SER OG : rot 41:sc= 1.01 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.403 -0.002 0.041 1.00 62.31 N ATOM 2 CA CYS A 93 2.141 0.010 -1.217 1.00 13.15 C ATOM 3 C CYS A 93 1.266 -0.485 -2.365 1.00 23.21 C ATOM 4 O CYS A 93 1.084 0.209 -3.365 1.00 40.21 O ATOM 5 CB CYS A 93 3.395 -0.859 -1.105 1.00 1.42 C ATOM 6 SG CYS A 93 4.765 -0.329 -2.182 1.00 41.52 S ATOM 0 HA CYS A 93 2.437 1.038 -1.426 1.00 13.15 H new ATOM 0 HB2 CYS A 93 3.737 -0.853 -0.070 1.00 1.42 H new ATOM 0 HB3 CYS A 93 3.133 -1.889 -1.348 1.00 1.42 H new ATOM 11 N VAL A 94 0.727 -1.691 -2.214 1.00 3.24 N ATOM 12 CA VAL A 94 -0.129 -2.279 -3.236 1.00 71.24 C ATOM 13 C VAL A 94 -1.551 -2.470 -2.720 1.00 24.34 C ATOM 14 O VAL A 94 -1.810 -2.340 -1.524 1.00 0.42 O ATOM 15 CB VAL A 94 0.419 -3.637 -3.714 1.00 33.21 C ATOM 16 CG1 VAL A 94 -0.274 -4.779 -2.985 1.00 4.32 C ATOM 17 CG2 VAL A 94 0.254 -3.778 -5.220 1.00 3.23 C ATOM 0 H VAL A 94 0.869 -2.279 -1.393 1.00 3.24 H new ATOM 0 HA VAL A 94 -0.141 -1.584 -4.076 1.00 71.24 H new ATOM 0 HB VAL A 94 1.483 -3.682 -3.482 1.00 33.21 H new ATOM 0 HG11 VAL A 94 0.126 -5.730 -3.336 1.00 4.32 H new ATOM 0 HG12 VAL A 94 -0.100 -4.685 -1.913 1.00 4.32 H new ATOM 0 HG13 VAL A 94 -1.345 -4.741 -3.183 1.00 4.32 H new ATOM 0 HG21 VAL A 94 0.646 -4.743 -5.540 1.00 3.23 H new ATOM 0 HG22 VAL A 94 -0.803 -3.712 -5.478 1.00 3.23 H new ATOM 0 HG23 VAL A 94 0.800 -2.980 -5.722 1.00 3.23 H new ATOM 27 N ALA A 95 -2.468 -2.781 -3.629 1.00 73.13 N ATOM 28 CA ALA A 95 -3.864 -2.993 -3.265 1.00 63.12 C ATOM 29 C ALA A 95 -4.022 -4.238 -2.399 1.00 31.00 C ATOM 30 O ALA A 95 -4.128 -4.147 -1.175 1.00 52.04 O ATOM 31 CB ALA A 95 -4.724 -3.104 -4.515 1.00 71.51 C ATOM 0 H ALA A 95 -2.270 -2.892 -4.623 1.00 73.13 H new ATOM 0 HA ALA A 95 -4.197 -2.133 -2.684 1.00 63.12 H new ATOM 0 HB1 ALA A 95 -5.764 -3.262 -4.228 1.00 71.51 H new ATOM 0 HB2 ALA A 95 -4.643 -2.185 -5.095 1.00 71.51 H new ATOM 0 HB3 ALA A 95 -4.382 -3.945 -5.118 1.00 71.51 H new ATOM 37 N THR A 96 -4.038 -5.402 -3.041 1.00 32.10 N ATOM 38 CA THR A 96 -4.186 -6.665 -2.329 1.00 64.44 C ATOM 39 C THR A 96 -4.195 -7.844 -3.297 1.00 4.52 C ATOM 40 O THR A 96 -5.005 -7.893 -4.222 1.00 51.32 O ATOM 41 CB THR A 96 -5.479 -6.692 -1.494 1.00 14.11 C ATOM 42 OG1 THR A 96 -6.345 -5.624 -1.897 1.00 24.43 O ATOM 43 CG2 THR A 96 -5.168 -6.567 -0.010 1.00 51.32 C ATOM 0 H THR A 96 -3.950 -5.496 -4.053 1.00 32.10 H new ATOM 0 HA THR A 96 -3.329 -6.753 -1.661 1.00 64.44 H new ATOM 0 HB THR A 96 -5.976 -7.647 -1.665 1.00 14.11 H new ATOM 0 HG1 THR A 96 -7.166 -5.649 -1.362 1.00 24.43 H new ATOM 0 HG21 THR A 96 -6.097 -6.589 0.560 1.00 51.32 H new ATOM 0 HG22 THR A 96 -4.533 -7.397 0.300 1.00 51.32 H new ATOM 0 HG23 THR A 96 -4.651 -5.626 0.175 1.00 51.32 H new ATOM 51 N ARG A 97 -3.289 -8.791 -3.076 1.00 72.04 N ATOM 52 CA ARG A 97 -3.193 -9.969 -3.930 1.00 31.23 C ATOM 53 C ARG A 97 -3.136 -9.571 -5.402 1.00 33.33 C ATOM 54 O ARG A 97 -3.705 -10.245 -6.259 1.00 54.03 O ATOM 55 CB ARG A 97 -4.383 -10.899 -3.687 1.00 74.14 C ATOM 56 CG ARG A 97 -4.134 -12.334 -4.123 1.00 52.33 C ATOM 57 CD ARG A 97 -5.332 -12.907 -4.863 1.00 75.33 C ATOM 58 NE ARG A 97 -5.692 -12.104 -6.029 1.00 1.23 N ATOM 59 CZ ARG A 97 -6.683 -12.413 -6.857 1.00 53.00 C ATOM 60 NH1 ARG A 97 -7.410 -13.502 -6.649 1.00 33.02 N ATOM 61 NH2 ARG A 97 -6.949 -11.632 -7.896 1.00 15.30 N ATOM 0 H ARG A 97 -2.612 -8.766 -2.314 1.00 72.04 H new ATOM 0 HA ARG A 97 -2.272 -10.495 -3.679 1.00 31.23 H new ATOM 0 HB2 ARG A 97 -4.631 -10.889 -2.626 1.00 74.14 H new ATOM 0 HB3 ARG A 97 -5.251 -10.512 -4.221 1.00 74.14 H new ATOM 0 HG2 ARG A 97 -3.255 -12.373 -4.766 1.00 52.33 H new ATOM 0 HG3 ARG A 97 -3.917 -12.948 -3.249 1.00 52.33 H new ATOM 0 HD2 ARG A 97 -5.109 -13.926 -5.180 1.00 75.33 H new ATOM 0 HD3 ARG A 97 -6.184 -12.963 -4.185 1.00 75.33 H new ATOM 0 HE ARG A 97 -5.152 -11.259 -6.218 1.00 1.23 H new ATOM 0 HH11 ARG A 97 -7.209 -14.105 -5.851 1.00 33.02 H new ATOM 0 HH12 ARG A 97 -8.171 -13.737 -7.287 1.00 33.02 H new ATOM 0 HH21 ARG A 97 -6.392 -10.793 -8.059 1.00 15.30 H new ATOM 0 HH22 ARG A 97 -7.710 -11.870 -8.531 1.00 15.30 H new ATOM 75 N ASN A 98 -2.446 -8.472 -5.686 1.00 2.31 N ATOM 76 CA ASN A 98 -2.315 -7.983 -7.054 1.00 35.22 C ATOM 77 C ASN A 98 -0.855 -7.982 -7.494 1.00 62.23 C ATOM 78 O ASN A 98 -0.462 -8.743 -8.379 1.00 1.22 O ATOM 79 CB ASN A 98 -2.896 -6.573 -7.171 1.00 52.42 C ATOM 80 CG ASN A 98 -4.211 -6.550 -7.927 1.00 0.44 C ATOM 81 OD1 ASN A 98 -4.232 -6.519 -9.157 1.00 72.12 O ATOM 82 ND2 ASN A 98 -5.316 -6.564 -7.191 1.00 13.13 N ATOM 0 H ASN A 98 -1.969 -7.903 -4.987 1.00 2.31 H new ATOM 0 HA ASN A 98 -2.872 -8.654 -7.708 1.00 35.22 H new ATOM 0 HB2 ASN A 98 -3.047 -6.161 -6.173 1.00 52.42 H new ATOM 0 HB3 ASN A 98 -2.178 -5.928 -7.677 1.00 52.42 H new ATOM 0 HD21 ASN A 98 -6.230 -6.549 -7.643 1.00 13.13 H new ATOM 0 HD22 ASN A 98 -5.251 -6.590 -6.173 1.00 13.13 H new ATOM 89 N SER A 99 -0.055 -7.123 -6.870 1.00 61.25 N ATOM 90 CA SER A 99 1.362 -7.021 -7.200 1.00 11.51 C ATOM 91 C SER A 99 2.108 -6.211 -6.143 1.00 60.34 C ATOM 92 O SER A 99 2.489 -5.064 -6.378 1.00 25.22 O ATOM 93 CB SER A 99 1.542 -6.374 -8.575 1.00 20.22 C ATOM 94 OG SER A 99 2.762 -6.778 -9.172 1.00 73.45 O ATOM 0 H SER A 99 -0.364 -6.488 -6.134 1.00 61.25 H new ATOM 0 HA SER A 99 1.778 -8.028 -7.223 1.00 11.51 H new ATOM 0 HB2 SER A 99 0.709 -6.648 -9.222 1.00 20.22 H new ATOM 0 HB3 SER A 99 1.524 -5.289 -8.475 1.00 20.22 H new ATOM 0 HG SER A 99 3.509 -6.541 -8.583 1.00 73.45 H new ATOM 100 N CYS A 100 2.313 -6.817 -4.979 1.00 33.34 N ATOM 101 CA CYS A 100 3.012 -6.155 -3.884 1.00 63.32 C ATOM 102 C CYS A 100 4.113 -5.241 -4.416 1.00 34.42 C ATOM 103 O CYS A 100 4.244 -4.094 -3.988 1.00 33.54 O ATOM 104 CB CYS A 100 3.611 -7.193 -2.932 1.00 43.35 C ATOM 105 SG CYS A 100 2.654 -7.438 -1.402 1.00 5.52 S ATOM 0 H CYS A 100 2.005 -7.766 -4.769 1.00 33.34 H new ATOM 0 HA CYS A 100 2.290 -5.547 -3.339 1.00 63.32 H new ATOM 0 HB2 CYS A 100 3.691 -8.146 -3.455 1.00 43.35 H new ATOM 0 HB3 CYS A 100 4.624 -6.888 -2.669 1.00 43.35 H new ATOM 110 N LYS A 101 4.902 -5.757 -5.352 1.00 73.40 N ATOM 111 CA LYS A 101 5.990 -4.989 -5.945 1.00 22.34 C ATOM 112 C LYS A 101 6.095 -5.260 -7.442 1.00 70.20 C ATOM 113 O LYS A 101 5.776 -6.347 -7.924 1.00 61.14 O ATOM 114 CB LYS A 101 7.315 -5.332 -5.260 1.00 2.54 C ATOM 115 CG LYS A 101 7.896 -6.667 -5.692 1.00 3.41 C ATOM 116 CD LYS A 101 9.040 -6.485 -6.675 1.00 45.30 C ATOM 117 CE LYS A 101 10.242 -5.824 -6.016 1.00 54.24 C ATOM 118 NZ LYS A 101 10.660 -6.540 -4.779 1.00 54.24 N ATOM 0 H LYS A 101 4.808 -6.705 -5.717 1.00 73.40 H new ATOM 0 HA LYS A 101 5.775 -3.930 -5.800 1.00 22.34 H new ATOM 0 HB2 LYS A 101 8.038 -4.545 -5.472 1.00 2.54 H new ATOM 0 HB3 LYS A 101 7.164 -5.343 -4.181 1.00 2.54 H new ATOM 0 HG2 LYS A 101 8.250 -7.211 -4.816 1.00 3.41 H new ATOM 0 HG3 LYS A 101 7.115 -7.274 -6.150 1.00 3.41 H new ATOM 0 HD2 LYS A 101 9.332 -7.455 -7.078 1.00 45.30 H new ATOM 0 HD3 LYS A 101 8.705 -5.878 -7.516 1.00 45.30 H new ATOM 0 HE2 LYS A 101 11.074 -5.799 -6.720 1.00 54.24 H new ATOM 0 HE3 LYS A 101 9.999 -4.790 -5.772 1.00 54.24 H new ATOM 0 HZ1 LYS A 101 11.698 -6.588 -4.740 1.00 54.24 H new ATOM 0 HZ2 LYS A 101 10.305 -6.029 -3.945 1.00 54.24 H new ATOM 0 HZ3 LYS A 101 10.269 -7.504 -4.787 1.00 54.24 H new ATOM 132 N PRO A 102 6.554 -4.250 -8.196 1.00 72.43 N ATOM 133 CA PRO A 102 6.713 -4.357 -9.650 1.00 1.04 C ATOM 134 C PRO A 102 7.850 -5.295 -10.041 1.00 34.31 C ATOM 135 O PRO A 102 8.864 -4.863 -10.586 1.00 45.52 O ATOM 136 CB PRO A 102 7.033 -2.922 -10.078 1.00 33.45 C ATOM 137 CG PRO A 102 7.634 -2.292 -8.869 1.00 55.40 C ATOM 138 CD PRO A 102 6.953 -2.927 -7.688 1.00 72.14 C ATOM 0 HA PRO A 102 5.825 -4.771 -10.128 1.00 1.04 H new ATOM 0 HB2 PRO A 102 7.726 -2.905 -10.919 1.00 33.45 H new ATOM 0 HB3 PRO A 102 6.134 -2.393 -10.395 1.00 33.45 H new ATOM 0 HG2 PRO A 102 8.710 -2.460 -8.836 1.00 55.40 H new ATOM 0 HG3 PRO A 102 7.480 -1.213 -8.874 1.00 55.40 H new ATOM 0 HD2 PRO A 102 7.625 -3.010 -6.834 1.00 72.14 H new ATOM 0 HD3 PRO A 102 6.091 -2.346 -7.360 1.00 72.14 H new ATOM 146 N ALA A 103 7.672 -6.582 -9.759 1.00 41.14 N ATOM 147 CA ALA A 103 8.682 -7.581 -10.085 1.00 30.55 C ATOM 148 C ALA A 103 8.399 -8.900 -9.372 1.00 1.41 C ATOM 149 O ALA A 103 8.807 -9.965 -9.833 1.00 74.21 O ATOM 150 CB ALA A 103 10.068 -7.069 -9.721 1.00 33.33 C ATOM 0 H ALA A 103 6.838 -6.957 -9.306 1.00 41.14 H new ATOM 0 HA ALA A 103 8.645 -7.763 -11.159 1.00 30.55 H new ATOM 0 HB1 ALA A 103 10.812 -7.825 -9.970 1.00 33.33 H new ATOM 0 HB2 ALA A 103 10.277 -6.157 -10.279 1.00 33.33 H new ATOM 0 HB3 ALA A 103 10.109 -6.858 -8.652 1.00 33.33 H new ATOM 156 N ALA A 104 7.699 -8.819 -8.245 1.00 23.41 N ATOM 157 CA ALA A 104 7.361 -10.006 -7.470 1.00 21.44 C ATOM 158 C ALA A 104 6.377 -9.672 -6.354 1.00 54.52 C ATOM 159 O ALA A 104 5.533 -8.788 -6.503 1.00 1.13 O ATOM 160 CB ALA A 104 8.620 -10.637 -6.893 1.00 43.31 C ATOM 0 H ALA A 104 7.355 -7.944 -7.849 1.00 23.41 H new ATOM 0 HA ALA A 104 6.883 -10.721 -8.139 1.00 21.44 H new ATOM 0 HB1 ALA A 104 8.352 -11.522 -6.317 1.00 43.31 H new ATOM 0 HB2 ALA A 104 9.289 -10.921 -7.705 1.00 43.31 H new ATOM 0 HB3 ALA A 104 9.122 -9.920 -6.244 1.00 43.31 H new ATOM 166 N ALA A 105 6.490 -10.384 -5.238 1.00 13.31 N ATOM 167 CA ALA A 105 5.610 -10.161 -4.097 1.00 42.31 C ATOM 168 C ALA A 105 6.392 -9.644 -2.894 1.00 53.52 C ATOM 169 O ALA A 105 6.890 -10.424 -2.084 1.00 21.02 O ATOM 170 CB ALA A 105 4.875 -11.444 -3.739 1.00 55.52 C ATOM 0 H ALA A 105 7.182 -11.120 -5.099 1.00 13.31 H new ATOM 0 HA ALA A 105 4.879 -9.402 -4.376 1.00 42.31 H new ATOM 0 HB1 ALA A 105 4.222 -11.263 -2.886 1.00 55.52 H new ATOM 0 HB2 ALA A 105 4.278 -11.771 -4.590 1.00 55.52 H new ATOM 0 HB3 ALA A 105 5.598 -12.219 -3.484 1.00 55.52 H new ATOM 176 N ALA A 106 6.495 -8.323 -2.785 1.00 24.11 N ATOM 177 CA ALA A 106 7.215 -7.702 -1.680 1.00 63.11 C ATOM 178 C ALA A 106 6.636 -6.331 -1.349 1.00 43.22 C ATOM 179 O ALA A 106 7.177 -5.302 -1.757 1.00 21.33 O ATOM 180 CB ALA A 106 8.695 -7.586 -2.014 1.00 3.24 C ATOM 0 H ALA A 106 6.089 -7.663 -3.448 1.00 24.11 H new ATOM 0 HA ALA A 106 7.101 -8.337 -0.801 1.00 63.11 H new ATOM 0 HB1 ALA A 106 9.221 -7.121 -1.180 1.00 3.24 H new ATOM 0 HB2 ALA A 106 9.106 -8.579 -2.193 1.00 3.24 H new ATOM 0 HB3 ALA A 106 8.819 -6.975 -2.908 1.00 3.24 H new ATOM 186 N CYS A 107 5.533 -6.323 -0.609 1.00 0.44 N ATOM 187 CA CYS A 107 4.879 -5.078 -0.223 1.00 41.25 C ATOM 188 C CYS A 107 5.862 -4.139 0.470 1.00 30.13 C ATOM 189 O CYS A 107 6.953 -4.549 0.869 1.00 13.52 O ATOM 190 CB CYS A 107 3.693 -5.365 0.699 1.00 11.33 C ATOM 191 SG CYS A 107 2.374 -6.356 -0.072 1.00 74.11 S ATOM 0 H CYS A 107 5.073 -7.165 -0.264 1.00 0.44 H new ATOM 0 HA CYS A 107 4.517 -4.591 -1.128 1.00 41.25 H new ATOM 0 HB2 CYS A 107 4.054 -5.887 1.585 1.00 11.33 H new ATOM 0 HB3 CYS A 107 3.271 -4.418 1.036 1.00 11.33 H new ATOM 196 N CYS A 108 5.468 -2.878 0.611 1.00 11.11 N ATOM 197 CA CYS A 108 6.312 -1.880 1.256 1.00 5.20 C ATOM 198 C CYS A 108 5.583 -1.224 2.425 1.00 4.03 C ATOM 199 O CYS A 108 6.211 -0.693 3.342 1.00 55.52 O ATOM 200 CB CYS A 108 6.741 -0.814 0.245 1.00 11.05 C ATOM 201 SG CYS A 108 6.497 -1.298 -1.494 1.00 14.52 S ATOM 0 H CYS A 108 4.568 -2.523 0.287 1.00 11.11 H new ATOM 0 HA CYS A 108 7.198 -2.384 1.641 1.00 5.20 H new ATOM 0 HB2 CYS A 108 6.181 0.101 0.438 1.00 11.05 H new ATOM 0 HB3 CYS A 108 7.794 -0.582 0.402 1.00 11.05 H new ATOM 206 N ASP A 109 4.256 -1.266 2.386 1.00 43.11 N ATOM 207 CA ASP A 109 3.441 -0.677 3.442 1.00 21.32 C ATOM 208 C ASP A 109 3.924 -1.129 4.817 1.00 42.11 C ATOM 209 O ASP A 109 4.074 -2.320 5.089 1.00 74.30 O ATOM 210 CB ASP A 109 1.972 -1.058 3.254 1.00 73.02 C ATOM 211 CG ASP A 109 1.036 0.112 3.486 1.00 1.01 C ATOM 212 OD1 ASP A 109 0.979 0.609 4.631 1.00 64.32 O ATOM 213 OD2 ASP A 109 0.361 0.532 2.523 1.00 22.31 O ATOM 0 H ASP A 109 3.722 -1.702 1.634 1.00 43.11 H new ATOM 0 HA ASP A 109 3.538 0.407 3.380 1.00 21.32 H new ATOM 0 HB2 ASP A 109 1.826 -1.442 2.244 1.00 73.02 H new ATOM 0 HB3 ASP A 109 1.718 -1.865 3.942 1.00 73.02 H new ATOM 218 N PRO A 110 4.176 -0.156 5.705 1.00 13.12 N ATOM 219 CA PRO A 110 4.646 -0.429 7.066 1.00 3.04 C ATOM 220 C PRO A 110 3.571 -1.076 7.933 1.00 62.35 C ATOM 221 O PRO A 110 3.832 -2.051 8.637 1.00 71.23 O ATOM 222 CB PRO A 110 5.002 0.959 7.604 1.00 50.41 C ATOM 223 CG PRO A 110 4.156 1.899 6.815 1.00 24.14 C ATOM 224 CD PRO A 110 4.020 1.286 5.449 1.00 34.22 C ATOM 0 HA PRO A 110 5.479 -1.132 7.075 1.00 3.04 H new ATOM 0 HB2 PRO A 110 4.791 1.036 8.671 1.00 50.41 H new ATOM 0 HB3 PRO A 110 6.062 1.175 7.472 1.00 50.41 H new ATOM 0 HG2 PRO A 110 3.180 2.032 7.282 1.00 24.14 H new ATOM 0 HG3 PRO A 110 4.618 2.884 6.756 1.00 24.14 H new ATOM 0 HD2 PRO A 110 3.052 1.512 5.002 1.00 34.22 H new ATOM 0 HD3 PRO A 110 4.782 1.657 4.764 1.00 34.22 H new ATOM 232 N ALA A 111 2.362 -0.528 7.875 1.00 10.21 N ATOM 233 CA ALA A 111 1.247 -1.054 8.653 1.00 51.25 C ATOM 234 C ALA A 111 0.790 -2.405 8.113 1.00 41.34 C ATOM 235 O ALA A 111 0.296 -3.248 8.861 1.00 54.45 O ATOM 236 CB ALA A 111 0.091 -0.065 8.653 1.00 55.15 C ATOM 0 H ALA A 111 2.130 0.280 7.297 1.00 10.21 H new ATOM 0 HA ALA A 111 1.587 -1.198 9.678 1.00 51.25 H new ATOM 0 HB1 ALA A 111 -0.735 -0.471 9.238 1.00 55.15 H new ATOM 0 HB2 ALA A 111 0.418 0.877 9.092 1.00 55.15 H new ATOM 0 HB3 ALA A 111 -0.240 0.108 7.629 1.00 55.15 H new ATOM 242 N ALA A 112 0.958 -2.603 6.809 1.00 23.43 N ATOM 243 CA ALA A 112 0.564 -3.853 6.170 1.00 43.31 C ATOM 244 C ALA A 112 1.741 -4.818 6.079 1.00 3.02 C ATOM 245 O ALA A 112 2.871 -4.468 6.419 1.00 3.33 O ATOM 246 CB ALA A 112 -0.005 -3.580 4.786 1.00 74.34 C ATOM 0 H ALA A 112 1.364 -1.914 6.175 1.00 23.43 H new ATOM 0 HA ALA A 112 -0.207 -4.319 6.783 1.00 43.31 H new ATOM 0 HB1 ALA A 112 -0.295 -4.522 4.320 1.00 74.34 H new ATOM 0 HB2 ALA A 112 -0.878 -2.934 4.873 1.00 74.34 H new ATOM 0 HB3 ALA A 112 0.750 -3.089 4.172 1.00 74.34 H new ATOM 252 N SER A 113 1.469 -6.035 5.619 1.00 14.20 N ATOM 253 CA SER A 113 2.505 -7.052 5.488 1.00 73.40 C ATOM 254 C SER A 113 2.004 -8.235 4.664 1.00 51.32 C ATOM 255 O SER A 113 1.077 -8.939 5.066 1.00 51.43 O ATOM 256 CB SER A 113 2.955 -7.533 6.869 1.00 73.10 C ATOM 257 OG SER A 113 4.048 -6.767 7.344 1.00 12.35 O ATOM 0 H SER A 113 0.539 -6.340 5.331 1.00 14.20 H new ATOM 0 HA SER A 113 3.355 -6.605 4.972 1.00 73.40 H new ATOM 0 HB2 SER A 113 2.124 -7.461 7.571 1.00 73.10 H new ATOM 0 HB3 SER A 113 3.239 -8.584 6.817 1.00 73.10 H new ATOM 0 HG SER A 113 3.906 -5.823 7.124 1.00 12.35 H new ATOM 263 N CYS A 114 2.624 -8.447 3.508 1.00 40.21 N ATOM 264 CA CYS A 114 2.243 -9.543 2.625 1.00 50.50 C ATOM 265 C CYS A 114 2.376 -10.886 3.337 1.00 54.14 C ATOM 266 O CYS A 114 2.632 -10.940 4.540 1.00 70.44 O ATOM 267 CB CYS A 114 3.109 -9.534 1.364 1.00 52.54 C ATOM 268 SG CYS A 114 2.853 -8.080 0.296 1.00 14.43 S ATOM 0 H CYS A 114 3.393 -7.874 3.161 1.00 40.21 H new ATOM 0 HA CYS A 114 1.200 -9.403 2.342 1.00 50.50 H new ATOM 0 HB2 CYS A 114 4.158 -9.576 1.656 1.00 52.54 H new ATOM 0 HB3 CYS A 114 2.902 -10.436 0.788 1.00 52.54 H new ATOM 273 N TYR A 115 2.200 -11.967 2.585 1.00 15.11 N ATOM 274 CA TYR A 115 2.297 -13.310 3.144 1.00 62.24 C ATOM 275 C TYR A 115 3.181 -14.199 2.274 1.00 42.22 C ATOM 276 O TYR A 115 2.858 -14.476 1.118 1.00 1.13 O ATOM 277 CB TYR A 115 0.906 -13.932 3.278 1.00 0.45 C ATOM 278 CG TYR A 115 0.925 -15.355 3.787 1.00 25.25 C ATOM 279 CD1 TYR A 115 1.164 -16.419 2.926 1.00 15.20 C ATOM 280 CD2 TYR A 115 0.707 -15.636 5.131 1.00 74.34 C ATOM 281 CE1 TYR A 115 1.181 -17.721 3.387 1.00 63.02 C ATOM 282 CE2 TYR A 115 0.724 -16.935 5.600 1.00 21.45 C ATOM 283 CZ TYR A 115 0.961 -17.974 4.725 1.00 64.23 C ATOM 284 OH TYR A 115 0.980 -19.270 5.188 1.00 53.22 O ATOM 0 H TYR A 115 1.990 -11.939 1.587 1.00 15.11 H new ATOM 0 HA TYR A 115 2.750 -13.232 4.132 1.00 62.24 H new ATOM 0 HB2 TYR A 115 0.308 -13.321 3.954 1.00 0.45 H new ATOM 0 HB3 TYR A 115 0.412 -13.909 2.307 1.00 0.45 H new ATOM 0 HD1 TYR A 115 1.340 -16.225 1.878 1.00 15.20 H new ATOM 0 HD2 TYR A 115 0.521 -14.825 5.820 1.00 74.34 H new ATOM 0 HE1 TYR A 115 1.366 -18.537 2.703 1.00 63.02 H new ATOM 0 HE2 TYR A 115 0.552 -17.136 6.647 1.00 21.45 H new ATOM 0 HH TYR A 115 0.809 -19.275 6.153 1.00 53.22 H new ATOM 294 N CYS A 116 4.299 -14.643 2.838 1.00 21.51 N ATOM 295 CA CYS A 116 5.232 -15.501 2.117 1.00 74.12 C ATOM 296 C CYS A 116 4.653 -16.901 1.934 1.00 71.21 C ATOM 297 O CYS A 116 4.358 -17.594 2.908 1.00 63.33 O ATOM 298 CB CYS A 116 6.565 -15.582 2.863 1.00 14.13 C ATOM 299 SG CYS A 116 7.330 -13.963 3.196 1.00 50.52 S ATOM 0 H CYS A 116 4.581 -14.423 3.793 1.00 21.51 H new ATOM 0 HA CYS A 116 5.401 -15.065 1.132 1.00 74.12 H new ATOM 0 HB2 CYS A 116 6.409 -16.100 3.809 1.00 14.13 H new ATOM 0 HB3 CYS A 116 7.259 -16.187 2.280 1.00 14.13 H new ATOM 304 N ARG A 117 4.493 -17.310 0.679 1.00 22.15 N ATOM 305 CA ARG A 117 3.949 -18.626 0.368 1.00 22.54 C ATOM 306 C ARG A 117 5.051 -19.575 -0.094 1.00 44.12 C ATOM 307 O ARG A 117 4.958 -20.789 0.089 1.00 54.23 O ATOM 308 CB ARG A 117 2.872 -18.514 -0.712 1.00 33.33 C ATOM 309 CG ARG A 117 2.785 -17.135 -1.345 1.00 21.14 C ATOM 310 CD ARG A 117 3.864 -16.937 -2.397 1.00 44.43 C ATOM 311 NE ARG A 117 3.435 -17.396 -3.715 1.00 72.42 N ATOM 312 CZ ARG A 117 2.479 -16.806 -4.424 1.00 60.00 C ATOM 313 NH1 ARG A 117 1.857 -15.738 -3.944 1.00 71.01 N ATOM 314 NH2 ARG A 117 2.144 -17.284 -5.616 1.00 1.32 N ATOM 0 H ARG A 117 4.732 -16.749 -0.138 1.00 22.15 H new ATOM 0 HA ARG A 117 3.502 -19.030 1.276 1.00 22.54 H new ATOM 0 HB2 ARG A 117 3.073 -19.250 -1.491 1.00 33.33 H new ATOM 0 HB3 ARG A 117 1.905 -18.766 -0.276 1.00 33.33 H new ATOM 0 HG2 ARG A 117 1.803 -17.003 -1.800 1.00 21.14 H new ATOM 0 HG3 ARG A 117 2.884 -16.372 -0.573 1.00 21.14 H new ATOM 0 HD2 ARG A 117 4.129 -15.881 -2.450 1.00 44.43 H new ATOM 0 HD3 ARG A 117 4.763 -17.477 -2.100 1.00 44.43 H new ATOM 0 HE ARG A 117 3.895 -18.215 -4.113 1.00 72.42 H new ATOM 0 HH11 ARG A 117 2.112 -15.368 -3.029 1.00 71.01 H new ATOM 0 HH12 ARG A 117 1.123 -15.287 -4.490 1.00 71.01 H new ATOM 0 HH21 ARG A 117 2.621 -18.105 -5.989 1.00 1.32 H new ATOM 0 HH22 ARG A 117 1.410 -16.830 -6.159 1.00 1.32 H new ATOM 328 N PHE A 118 6.095 -19.013 -0.695 1.00 1.43 N ATOM 329 CA PHE A 118 7.215 -19.808 -1.185 1.00 53.11 C ATOM 330 C PHE A 118 6.903 -20.398 -2.557 1.00 71.12 C ATOM 331 O PHE A 118 7.791 -20.551 -3.396 1.00 70.21 O ATOM 332 CB PHE A 118 7.542 -20.930 -0.197 1.00 44.44 C ATOM 333 CG PHE A 118 7.581 -20.476 1.234 1.00 54.21 C ATOM 334 CD1 PHE A 118 8.194 -19.283 1.580 1.00 3.21 C ATOM 335 CD2 PHE A 118 7.003 -21.243 2.233 1.00 3.42 C ATOM 336 CE1 PHE A 118 8.231 -18.862 2.896 1.00 30.13 C ATOM 337 CE2 PHE A 118 7.036 -20.827 3.551 1.00 45.12 C ATOM 338 CZ PHE A 118 7.652 -19.636 3.883 1.00 41.20 C ATOM 0 H PHE A 118 6.189 -18.010 -0.854 1.00 1.43 H new ATOM 0 HA PHE A 118 8.081 -19.152 -1.279 1.00 53.11 H new ATOM 0 HB2 PHE A 118 6.799 -21.721 -0.299 1.00 44.44 H new ATOM 0 HB3 PHE A 118 8.507 -21.364 -0.459 1.00 44.44 H new ATOM 0 HD1 PHE A 118 8.649 -18.674 0.812 1.00 3.21 H new ATOM 0 HD2 PHE A 118 6.522 -22.176 1.979 1.00 3.42 H new ATOM 0 HE1 PHE A 118 8.712 -17.929 3.152 1.00 30.13 H new ATOM 0 HE2 PHE A 118 6.581 -21.433 4.320 1.00 45.12 H new ATOM 0 HZ PHE A 118 7.681 -19.310 4.912 1.00 41.20 H new ATOM 348 N PHE A 119 5.635 -20.728 -2.778 1.00 72.52 N ATOM 349 CA PHE A 119 5.205 -21.304 -4.047 1.00 54.54 C ATOM 350 C PHE A 119 5.810 -20.542 -5.223 1.00 1.33 C ATOM 351 O PHE A 119 6.154 -21.131 -6.247 1.00 72.24 O ATOM 352 CB PHE A 119 3.678 -21.288 -4.147 1.00 71.21 C ATOM 353 CG PHE A 119 3.117 -22.442 -4.928 1.00 55.21 C ATOM 354 CD1 PHE A 119 3.093 -23.717 -4.386 1.00 13.44 C ATOM 355 CD2 PHE A 119 2.612 -22.252 -6.204 1.00 42.55 C ATOM 356 CE1 PHE A 119 2.577 -24.780 -5.103 1.00 5.15 C ATOM 357 CE2 PHE A 119 2.095 -23.311 -6.926 1.00 62.01 C ATOM 358 CZ PHE A 119 2.077 -24.577 -6.374 1.00 10.32 C ATOM 0 H PHE A 119 4.887 -20.607 -2.095 1.00 72.52 H new ATOM 0 HA PHE A 119 5.555 -22.336 -4.086 1.00 54.54 H new ATOM 0 HB2 PHE A 119 3.256 -21.300 -3.142 1.00 71.21 H new ATOM 0 HB3 PHE A 119 3.362 -20.355 -4.614 1.00 71.21 H new ATOM 0 HD1 PHE A 119 3.482 -23.882 -3.392 1.00 13.44 H new ATOM 0 HD2 PHE A 119 2.622 -21.264 -6.640 1.00 42.55 H new ATOM 0 HE1 PHE A 119 2.565 -25.769 -4.669 1.00 5.15 H new ATOM 0 HE2 PHE A 119 1.706 -23.149 -7.920 1.00 62.01 H new ATOM 0 HZ PHE A 119 1.673 -25.406 -6.935 1.00 10.32 H new ATOM 368 N ARG A 120 5.937 -19.228 -5.066 1.00 74.04 N ATOM 369 CA ARG A 120 6.498 -18.385 -6.114 1.00 45.54 C ATOM 370 C ARG A 120 7.790 -17.722 -5.645 1.00 24.00 C ATOM 371 O ARG A 120 8.473 -17.052 -6.420 1.00 1.14 O ATOM 372 CB ARG A 120 5.488 -17.316 -6.535 1.00 1.53 C ATOM 373 CG ARG A 120 5.535 -16.062 -5.676 1.00 60.13 C ATOM 374 CD ARG A 120 6.338 -14.958 -6.346 1.00 53.23 C ATOM 375 NE ARG A 120 5.567 -13.724 -6.479 1.00 21.42 N ATOM 376 CZ ARG A 120 4.558 -13.576 -7.330 1.00 42.01 C ATOM 377 NH1 ARG A 120 4.200 -14.579 -8.120 1.00 12.12 N ATOM 378 NH2 ARG A 120 3.905 -12.423 -7.392 1.00 42.44 N ATOM 0 H ARG A 120 5.659 -18.725 -4.223 1.00 74.04 H new ATOM 0 HA ARG A 120 6.725 -19.018 -6.972 1.00 45.54 H new ATOM 0 HB2 ARG A 120 5.673 -17.042 -7.574 1.00 1.53 H new ATOM 0 HB3 ARG A 120 4.484 -17.739 -6.491 1.00 1.53 H new ATOM 0 HG2 ARG A 120 4.521 -15.712 -5.486 1.00 60.13 H new ATOM 0 HG3 ARG A 120 5.977 -16.299 -4.708 1.00 60.13 H new ATOM 0 HD2 ARG A 120 7.239 -14.762 -5.765 1.00 53.23 H new ATOM 0 HD3 ARG A 120 6.661 -15.292 -7.332 1.00 53.23 H new ATOM 0 HE ARG A 120 5.817 -12.933 -5.886 1.00 21.42 H new ATOM 0 HH11 ARG A 120 4.700 -15.467 -8.075 1.00 12.12 H new ATOM 0 HH12 ARG A 120 3.425 -14.463 -8.773 1.00 12.12 H new ATOM 0 HH21 ARG A 120 4.178 -11.649 -6.786 1.00 42.44 H new ATOM 0 HH22 ARG A 120 3.130 -12.310 -8.046 1.00 42.44 H new ATOM 392 N SER A 121 8.119 -17.914 -4.371 1.00 51.04 N ATOM 393 CA SER A 121 9.326 -17.332 -3.797 1.00 43.33 C ATOM 394 C SER A 121 9.127 -15.848 -3.503 1.00 71.00 C ATOM 395 O SER A 121 9.893 -15.004 -3.966 1.00 51.35 O ATOM 396 CB SER A 121 10.510 -17.520 -4.748 1.00 24.14 C ATOM 397 OG SER A 121 11.730 -17.607 -4.031 1.00 61.55 O ATOM 0 H SER A 121 7.566 -18.468 -3.717 1.00 51.04 H new ATOM 0 HA SER A 121 9.537 -17.846 -2.859 1.00 43.33 H new ATOM 0 HB2 SER A 121 10.366 -18.425 -5.339 1.00 24.14 H new ATOM 0 HB3 SER A 121 10.554 -16.686 -5.448 1.00 24.14 H new ATOM 0 HG SER A 121 12.471 -17.728 -4.660 1.00 61.55 H new ATOM 403 N ALA A 122 8.092 -15.539 -2.729 1.00 12.30 N ATOM 404 CA ALA A 122 7.792 -14.158 -2.370 1.00 73.24 C ATOM 405 C ALA A 122 6.594 -14.083 -1.429 1.00 61.33 C ATOM 406 O ALA A 122 6.029 -15.107 -1.044 1.00 61.42 O ATOM 407 CB ALA A 122 7.534 -13.332 -3.622 1.00 3.12 C ATOM 0 H ALA A 122 7.447 -16.226 -2.338 1.00 12.30 H new ATOM 0 HA ALA A 122 8.657 -13.748 -1.848 1.00 73.24 H new ATOM 0 HB1 ALA A 122 7.311 -12.303 -3.340 1.00 3.12 H new ATOM 0 HB2 ALA A 122 8.419 -13.350 -4.259 1.00 3.12 H new ATOM 0 HB3 ALA A 122 6.687 -13.750 -4.166 1.00 3.12 H new ATOM 413 N CYS A 123 6.212 -12.865 -1.061 1.00 71.04 N ATOM 414 CA CYS A 123 5.082 -12.656 -0.164 1.00 41.21 C ATOM 415 C CYS A 123 4.031 -11.760 -0.813 1.00 75.41 C ATOM 416 O CYS A 123 4.272 -10.578 -1.057 1.00 12.12 O ATOM 417 CB CYS A 123 5.556 -12.034 1.151 1.00 45.44 C ATOM 418 SG CYS A 123 7.130 -12.712 1.769 1.00 43.52 S ATOM 0 H CYS A 123 6.669 -12.007 -1.370 1.00 71.04 H new ATOM 0 HA CYS A 123 4.630 -13.626 0.043 1.00 41.21 H new ATOM 0 HB2 CYS A 123 5.665 -10.958 1.013 1.00 45.44 H new ATOM 0 HB3 CYS A 123 4.787 -12.182 1.909 1.00 45.44 H new ATOM 423 N TYR A 124 2.864 -12.332 -1.090 1.00 21.50 N ATOM 424 CA TYR A 124 1.776 -11.588 -1.712 1.00 42.44 C ATOM 425 C TYR A 124 0.946 -10.857 -0.662 1.00 55.40 C ATOM 426 O TYR A 124 0.754 -11.351 0.450 1.00 40.35 O ATOM 427 CB TYR A 124 0.882 -12.529 -2.521 1.00 23.52 C ATOM 428 CG TYR A 124 0.043 -13.451 -1.665 1.00 14.42 C ATOM 429 CD1 TYR A 124 0.595 -14.584 -1.082 1.00 21.45 C ATOM 430 CD2 TYR A 124 -1.303 -13.188 -1.440 1.00 0.10 C ATOM 431 CE1 TYR A 124 -0.168 -15.429 -0.299 1.00 72.32 C ATOM 432 CE2 TYR A 124 -2.073 -14.026 -0.658 1.00 35.41 C ATOM 433 CZ TYR A 124 -1.502 -15.146 -0.090 1.00 43.20 C ATOM 434 OH TYR A 124 -2.266 -15.984 0.688 1.00 32.35 O ATOM 0 H TYR A 124 2.648 -13.309 -0.893 1.00 21.50 H new ATOM 0 HA TYR A 124 2.213 -10.848 -2.383 1.00 42.44 H new ATOM 0 HB2 TYR A 124 0.223 -11.935 -3.155 1.00 23.52 H new ATOM 0 HB3 TYR A 124 1.506 -13.129 -3.183 1.00 23.52 H new ATOM 0 HD1 TYR A 124 1.639 -14.809 -1.243 1.00 21.45 H new ATOM 0 HD2 TYR A 124 -1.754 -12.313 -1.884 1.00 0.10 H new ATOM 0 HE1 TYR A 124 0.277 -16.306 0.147 1.00 72.32 H new ATOM 0 HE2 TYR A 124 -3.117 -13.806 -0.492 1.00 35.41 H new ATOM 0 HH TYR A 124 -3.183 -15.641 0.735 1.00 32.35 H new ATOM 444 N CYS A 125 0.454 -9.676 -1.023 1.00 34.22 N ATOM 445 CA CYS A 125 -0.357 -8.875 -0.114 1.00 11.11 C ATOM 446 C CYS A 125 -1.706 -9.541 0.143 1.00 41.02 C ATOM 447 O CYS A 125 -2.704 -9.211 -0.497 1.00 74.13 O ATOM 448 CB CYS A 125 -0.569 -7.473 -0.688 1.00 15.30 C ATOM 449 SG CYS A 125 0.525 -6.203 0.026 1.00 31.40 S ATOM 0 H CYS A 125 0.603 -9.253 -1.939 1.00 34.22 H new ATOM 0 HA CYS A 125 0.175 -8.796 0.834 1.00 11.11 H new ATOM 0 HB2 CYS A 125 -0.414 -7.506 -1.766 1.00 15.30 H new ATOM 0 HB3 CYS A 125 -1.605 -7.178 -0.524 1.00 15.30 H new ATOM 454 N ARG A 126 -1.727 -10.480 1.083 1.00 5.44 N ATOM 455 CA ARG A 126 -2.952 -11.193 1.424 1.00 5.34 C ATOM 456 C ARG A 126 -4.052 -10.218 1.835 1.00 64.31 C ATOM 457 O ARG A 126 -3.862 -9.003 1.801 1.00 53.23 O ATOM 458 CB ARG A 126 -2.689 -12.189 2.556 1.00 52.53 C ATOM 459 CG ARG A 126 -1.841 -11.621 3.682 1.00 11.11 C ATOM 460 CD ARG A 126 -2.101 -12.345 4.994 1.00 11.51 C ATOM 461 NE ARG A 126 -2.000 -13.794 4.849 1.00 22.20 N ATOM 462 CZ ARG A 126 -2.542 -14.658 5.700 1.00 13.33 C ATOM 463 NH1 ARG A 126 -3.221 -14.220 6.752 1.00 51.44 N ATOM 464 NH2 ARG A 126 -2.407 -15.962 5.500 1.00 23.45 N ATOM 0 H ARG A 126 -0.909 -10.765 1.622 1.00 5.44 H new ATOM 0 HA ARG A 126 -3.284 -11.737 0.540 1.00 5.34 H new ATOM 0 HB2 ARG A 126 -3.643 -12.523 2.964 1.00 52.53 H new ATOM 0 HB3 ARG A 126 -2.192 -13.069 2.147 1.00 52.53 H new ATOM 0 HG2 ARG A 126 -0.786 -11.704 3.422 1.00 11.11 H new ATOM 0 HG3 ARG A 126 -2.057 -10.559 3.802 1.00 11.11 H new ATOM 0 HD2 ARG A 126 -1.386 -12.005 5.743 1.00 11.51 H new ATOM 0 HD3 ARG A 126 -3.094 -12.086 5.360 1.00 11.51 H new ATOM 0 HE ARG A 126 -1.485 -14.163 4.050 1.00 22.20 H new ATOM 0 HH11 ARG A 126 -3.328 -13.218 6.909 1.00 51.44 H new ATOM 0 HH12 ARG A 126 -3.636 -14.885 7.404 1.00 51.44 H new ATOM 0 HH21 ARG A 126 -1.886 -16.303 4.692 1.00 23.45 H new ATOM 0 HH22 ARG A 126 -2.824 -16.624 6.154 1.00 23.45 H new TER 478 ARG A 126