USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 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= -0.571 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0.0013) USER MOD Single : A 99 SER OG : rot 10:sc= 1.28 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 43:sc= 0.219 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 1.370 0.058 -0.014 1.00 74.44 N ATOM 2 CA CYS A 93 2.121 0.049 -1.264 1.00 12.12 C ATOM 3 C CYS A 93 1.254 -0.451 -2.416 1.00 42.21 C ATOM 4 O CYS A 93 1.088 0.235 -3.425 1.00 33.21 O ATOM 5 CB CYS A 93 3.366 -0.830 -1.129 1.00 13.12 C ATOM 6 SG CYS A 93 4.748 -0.333 -2.207 1.00 14.54 S ATOM 0 HA CYS A 93 2.429 1.072 -1.481 1.00 12.12 H new ATOM 0 HB2 CYS A 93 3.702 -0.809 -0.092 1.00 13.12 H new ATOM 0 HB3 CYS A 93 3.096 -1.861 -1.355 1.00 13.12 H new ATOM 11 N VAL A 94 0.704 -1.651 -2.258 1.00 41.42 N ATOM 12 CA VAL A 94 -0.147 -2.243 -3.284 1.00 5.42 C ATOM 13 C VAL A 94 -1.576 -2.413 -2.781 1.00 42.24 C ATOM 14 O VAL A 94 -1.848 -2.262 -1.591 1.00 11.11 O ATOM 15 CB VAL A 94 0.393 -3.612 -3.739 1.00 14.24 C ATOM 16 CG1 VAL A 94 -0.321 -4.737 -3.005 1.00 24.22 C ATOM 17 CG2 VAL A 94 0.245 -3.769 -5.244 1.00 42.45 C ATOM 0 H VAL A 94 0.832 -2.232 -1.430 1.00 41.42 H new ATOM 0 HA VAL A 94 -0.143 -1.559 -4.133 1.00 5.42 H new ATOM 0 HB VAL A 94 1.454 -3.665 -3.494 1.00 14.24 H new ATOM 0 HG11 VAL A 94 0.073 -5.697 -3.339 1.00 24.22 H new ATOM 0 HG12 VAL A 94 -0.159 -4.632 -1.932 1.00 24.22 H new ATOM 0 HG13 VAL A 94 -1.389 -4.690 -3.217 1.00 24.22 H new ATOM 0 HG21 VAL A 94 0.632 -4.742 -5.548 1.00 42.45 H new ATOM 0 HG22 VAL A 94 -0.808 -3.696 -5.516 1.00 42.45 H new ATOM 0 HG23 VAL A 94 0.805 -2.982 -5.749 1.00 42.45 H new ATOM 27 N ALA A 95 -2.485 -2.729 -3.697 1.00 55.44 N ATOM 28 CA ALA A 95 -3.887 -2.922 -3.347 1.00 70.11 C ATOM 29 C ALA A 95 -4.068 -4.153 -2.465 1.00 44.11 C ATOM 30 O ALA A 95 -4.195 -4.043 -1.245 1.00 44.31 O ATOM 31 CB ALA A 95 -4.734 -3.043 -4.606 1.00 23.55 C ATOM 0 H ALA A 95 -2.276 -2.857 -4.687 1.00 55.44 H new ATOM 0 HA ALA A 95 -4.218 -2.051 -2.782 1.00 70.11 H new ATOM 0 HB1 ALA A 95 -5.778 -3.187 -4.329 1.00 23.55 H new ATOM 0 HB2 ALA A 95 -4.637 -2.133 -5.198 1.00 23.55 H new ATOM 0 HB3 ALA A 95 -4.393 -3.896 -5.193 1.00 23.55 H new ATOM 37 N THR A 96 -4.079 -5.327 -3.090 1.00 2.54 N ATOM 38 CA THR A 96 -4.246 -6.578 -2.362 1.00 22.12 C ATOM 39 C THR A 96 -4.251 -7.770 -3.312 1.00 24.22 C ATOM 40 O THR A 96 -5.048 -7.826 -4.248 1.00 62.52 O ATOM 41 CB THR A 96 -5.551 -6.583 -1.544 1.00 52.51 C ATOM 42 OG1 THR A 96 -6.406 -5.519 -1.980 1.00 22.43 O ATOM 43 CG2 THR A 96 -5.260 -6.430 -0.059 1.00 1.32 C ATOM 0 H THR A 96 -3.974 -5.437 -4.099 1.00 2.54 H new ATOM 0 HA THR A 96 -3.399 -6.662 -1.681 1.00 22.12 H new ATOM 0 HB THR A 96 -6.050 -7.539 -1.703 1.00 52.51 H new ATOM 0 HG1 THR A 96 -7.234 -5.530 -1.456 1.00 22.43 H new ATOM 0 HG21 THR A 96 -6.197 -6.436 0.498 1.00 1.32 H new ATOM 0 HG22 THR A 96 -4.633 -7.256 0.276 1.00 1.32 H new ATOM 0 HG23 THR A 96 -4.741 -5.487 0.115 1.00 1.32 H new ATOM 51 N ARG A 97 -3.356 -8.722 -3.064 1.00 53.34 N ATOM 52 CA ARG A 97 -3.258 -9.913 -3.899 1.00 23.11 C ATOM 53 C ARG A 97 -3.187 -9.538 -5.376 1.00 42.22 C ATOM 54 O ARG A 97 -3.782 -10.201 -6.224 1.00 51.13 O ATOM 55 CB ARG A 97 -4.454 -10.835 -3.653 1.00 4.34 C ATOM 56 CG ARG A 97 -4.204 -12.278 -4.059 1.00 11.12 C ATOM 57 CD ARG A 97 -5.399 -12.864 -4.794 1.00 33.31 C ATOM 58 NE ARG A 97 -5.743 -12.091 -5.984 1.00 64.35 N ATOM 59 CZ ARG A 97 -6.731 -12.415 -6.811 1.00 11.32 C ATOM 60 NH1 ARG A 97 -7.470 -13.490 -6.577 1.00 32.23 N ATOM 61 NH2 ARG A 97 -6.982 -11.661 -7.874 1.00 33.13 N ATOM 0 H ARG A 97 -2.690 -8.691 -2.292 1.00 53.34 H new ATOM 0 HA ARG A 97 -2.342 -10.439 -3.631 1.00 23.11 H new ATOM 0 HB2 ARG A 97 -4.714 -10.804 -2.595 1.00 4.34 H new ATOM 0 HB3 ARG A 97 -5.314 -10.455 -4.204 1.00 4.34 H new ATOM 0 HG2 ARG A 97 -3.322 -12.330 -4.697 1.00 11.12 H new ATOM 0 HG3 ARG A 97 -3.992 -12.875 -3.172 1.00 11.12 H new ATOM 0 HD2 ARG A 97 -5.179 -13.892 -5.081 1.00 33.31 H new ATOM 0 HD3 ARG A 97 -6.257 -12.897 -4.123 1.00 33.31 H new ATOM 0 HE ARG A 97 -5.195 -11.256 -6.192 1.00 64.35 H new ATOM 0 HH11 ARG A 97 -7.281 -14.071 -5.760 1.00 32.23 H new ATOM 0 HH12 ARG A 97 -8.228 -13.736 -7.214 1.00 32.23 H new ATOM 0 HH21 ARG A 97 -6.416 -10.832 -8.056 1.00 33.13 H new ATOM 0 HH22 ARG A 97 -7.741 -11.910 -8.509 1.00 33.13 H new ATOM 75 N ASN A 98 -2.455 -8.469 -5.676 1.00 20.54 N ATOM 76 CA ASN A 98 -2.307 -8.005 -7.050 1.00 72.12 C ATOM 77 C ASN A 98 -0.840 -8.006 -7.470 1.00 75.20 C ATOM 78 O ASN A 98 -0.433 -8.779 -8.337 1.00 61.01 O ATOM 79 CB ASN A 98 -2.891 -6.599 -7.201 1.00 75.11 C ATOM 80 CG ASN A 98 -4.186 -6.593 -7.991 1.00 0.40 C ATOM 81 OD1 ASN A 98 -5.210 -7.098 -7.530 1.00 42.23 O ATOM 82 ND2 ASN A 98 -4.146 -6.019 -9.188 1.00 3.21 N ATOM 0 H ASN A 98 -1.956 -7.908 -4.986 1.00 20.54 H new ATOM 0 HA ASN A 98 -2.853 -8.690 -7.699 1.00 72.12 H new ATOM 0 HB2 ASN A 98 -3.069 -6.174 -6.213 1.00 75.11 H new ATOM 0 HB3 ASN A 98 -2.163 -5.957 -7.697 1.00 75.11 H new ATOM 0 HD21 ASN A 98 -4.986 -5.984 -9.765 1.00 3.21 H new ATOM 0 HD22 ASN A 98 -3.275 -5.613 -9.530 1.00 3.21 H new ATOM 89 N SER A 99 -0.052 -7.135 -6.848 1.00 60.23 N ATOM 90 CA SER A 99 1.369 -7.033 -7.159 1.00 60.13 C ATOM 91 C SER A 99 2.101 -6.220 -6.096 1.00 53.30 C ATOM 92 O SER A 99 2.501 -5.080 -6.335 1.00 54.14 O ATOM 93 CB SER A 99 1.567 -6.392 -8.534 1.00 40.21 C ATOM 94 OG SER A 99 1.317 -7.324 -9.572 1.00 44.42 O ATOM 0 H SER A 99 -0.373 -6.490 -6.126 1.00 60.23 H new ATOM 0 HA SER A 99 1.786 -8.040 -7.172 1.00 60.13 H new ATOM 0 HB2 SER A 99 0.899 -5.537 -8.640 1.00 40.21 H new ATOM 0 HB3 SER A 99 2.585 -6.013 -8.619 1.00 40.21 H new ATOM 0 HG SER A 99 0.921 -8.137 -9.194 1.00 44.42 H new ATOM 100 N CYS A 100 2.272 -6.814 -4.920 1.00 4.21 N ATOM 101 CA CYS A 100 2.955 -6.147 -3.818 1.00 1.40 C ATOM 102 C CYS A 100 4.066 -5.238 -4.337 1.00 24.53 C ATOM 103 O CYS A 100 4.181 -4.083 -3.928 1.00 2.13 O ATOM 104 CB CYS A 100 3.536 -7.179 -2.850 1.00 35.31 C ATOM 105 SG CYS A 100 2.580 -7.376 -1.312 1.00 35.42 S ATOM 0 H CYS A 100 1.947 -7.757 -4.705 1.00 4.21 H new ATOM 0 HA CYS A 100 2.225 -5.534 -3.289 1.00 1.40 H new ATOM 0 HB2 CYS A 100 3.594 -8.143 -3.355 1.00 35.31 H new ATOM 0 HB3 CYS A 100 4.556 -6.890 -2.597 1.00 35.31 H new ATOM 110 N LYS A 101 4.883 -5.769 -5.240 1.00 61.33 N ATOM 111 CA LYS A 101 5.985 -5.008 -5.817 1.00 72.34 C ATOM 112 C LYS A 101 6.110 -5.281 -7.313 1.00 54.30 C ATOM 113 O LYS A 101 5.784 -6.363 -7.801 1.00 31.35 O ATOM 114 CB LYS A 101 7.298 -5.358 -5.113 1.00 74.32 C ATOM 115 CG LYS A 101 7.860 -6.712 -5.513 1.00 1.55 C ATOM 116 CD LYS A 101 9.041 -6.568 -6.458 1.00 11.41 C ATOM 117 CE LYS A 101 10.221 -5.892 -5.777 1.00 2.13 C ATOM 118 NZ LYS A 101 11.445 -6.740 -5.817 1.00 52.33 N ATOM 0 H LYS A 101 4.803 -6.724 -5.588 1.00 61.33 H new ATOM 0 HA LYS A 101 5.775 -3.948 -5.675 1.00 72.34 H new ATOM 0 HB2 LYS A 101 8.036 -4.587 -5.335 1.00 74.32 H new ATOM 0 HB3 LYS A 101 7.137 -5.345 -4.035 1.00 74.32 H new ATOM 0 HG2 LYS A 101 8.171 -7.256 -4.621 1.00 1.55 H new ATOM 0 HG3 LYS A 101 7.080 -7.304 -5.992 1.00 1.55 H new ATOM 0 HD2 LYS A 101 9.342 -7.552 -6.818 1.00 11.41 H new ATOM 0 HD3 LYS A 101 8.741 -5.987 -7.330 1.00 11.41 H new ATOM 0 HE2 LYS A 101 10.424 -4.938 -6.264 1.00 2.13 H new ATOM 0 HE3 LYS A 101 9.965 -5.672 -4.740 1.00 2.13 H new ATOM 0 HZ1 LYS A 101 12.227 -6.244 -5.343 1.00 52.33 H new ATOM 0 HZ2 LYS A 101 11.260 -7.640 -5.330 1.00 52.33 H new ATOM 0 HZ3 LYS A 101 11.704 -6.929 -6.806 1.00 52.33 H new ATOM 132 N PRO A 102 6.594 -4.277 -8.060 1.00 34.22 N ATOM 133 CA PRO A 102 6.775 -4.386 -9.510 1.00 55.15 C ATOM 134 C PRO A 102 7.904 -5.339 -9.884 1.00 25.31 C ATOM 135 O PRO A 102 8.943 -4.917 -10.392 1.00 30.24 O ATOM 136 CB PRO A 102 7.120 -2.956 -9.933 1.00 52.21 C ATOM 137 CG PRO A 102 7.710 -2.333 -8.715 1.00 52.12 C ATOM 138 CD PRO A 102 7.002 -2.959 -7.546 1.00 22.25 C ATOM 0 HA PRO A 102 5.889 -4.789 -10.002 1.00 55.15 H new ATOM 0 HB2 PRO A 102 7.826 -2.948 -10.763 1.00 52.21 H new ATOM 0 HB3 PRO A 102 6.233 -2.416 -10.264 1.00 52.21 H new ATOM 0 HG2 PRO A 102 8.783 -2.515 -8.664 1.00 52.12 H new ATOM 0 HG3 PRO A 102 7.570 -1.252 -8.723 1.00 52.12 H new ATOM 0 HD2 PRO A 102 7.659 -3.051 -6.681 1.00 22.25 H new ATOM 0 HD3 PRO A 102 6.143 -2.366 -7.232 1.00 22.25 H new ATOM 146 N ALA A 103 7.695 -6.627 -9.630 1.00 14.34 N ATOM 147 CA ALA A 103 8.695 -7.640 -9.942 1.00 11.03 C ATOM 148 C ALA A 103 8.382 -8.956 -9.237 1.00 1.52 C ATOM 149 O ALA A 103 8.754 -10.028 -9.711 1.00 70.43 O ATOM 150 CB ALA A 103 10.082 -7.149 -9.555 1.00 41.32 C ATOM 0 H ALA A 103 6.841 -6.993 -9.209 1.00 14.34 H new ATOM 0 HA ALA A 103 8.672 -7.819 -11.017 1.00 11.03 H new ATOM 0 HB1 ALA A 103 10.819 -7.916 -9.794 1.00 41.32 H new ATOM 0 HB2 ALA A 103 10.313 -6.239 -10.108 1.00 41.32 H new ATOM 0 HB3 ALA A 103 10.109 -6.940 -8.486 1.00 41.32 H new ATOM 156 N ALA A 104 7.697 -8.865 -8.102 1.00 2.05 N ATOM 157 CA ALA A 104 7.334 -10.048 -7.332 1.00 74.53 C ATOM 158 C ALA A 104 6.342 -9.701 -6.227 1.00 21.51 C ATOM 159 O ALA A 104 5.504 -8.815 -6.388 1.00 33.21 O ATOM 160 CB ALA A 104 8.577 -10.698 -6.744 1.00 2.03 C ATOM 0 H ALA A 104 7.382 -7.984 -7.695 1.00 2.05 H new ATOM 0 HA ALA A 104 6.853 -10.756 -8.007 1.00 74.53 H new ATOM 0 HB1 ALA A 104 8.290 -11.580 -6.172 1.00 2.03 H new ATOM 0 HB2 ALA A 104 9.250 -10.991 -7.550 1.00 2.03 H new ATOM 0 HB3 ALA A 104 9.083 -9.989 -6.089 1.00 2.03 H new ATOM 166 N ALA A 105 6.443 -10.406 -5.105 1.00 24.42 N ATOM 167 CA ALA A 105 5.556 -10.172 -3.972 1.00 42.44 C ATOM 168 C ALA A 105 6.329 -9.640 -2.770 1.00 64.42 C ATOM 169 O ALA A 105 6.809 -10.411 -1.939 1.00 41.22 O ATOM 170 CB ALA A 105 4.819 -11.451 -3.605 1.00 63.11 C ATOM 0 H ALA A 105 7.131 -11.144 -4.956 1.00 24.42 H new ATOM 0 HA ALA A 105 4.826 -9.417 -4.264 1.00 42.44 H new ATOM 0 HB1 ALA A 105 4.160 -11.261 -2.757 1.00 63.11 H new ATOM 0 HB2 ALA A 105 4.227 -11.787 -4.456 1.00 63.11 H new ATOM 0 HB3 ALA A 105 5.541 -12.223 -3.338 1.00 63.11 H new ATOM 176 N ALA A 106 6.447 -8.319 -2.685 1.00 32.33 N ATOM 177 CA ALA A 106 7.161 -7.686 -1.583 1.00 52.42 C ATOM 178 C ALA A 106 6.583 -6.308 -1.275 1.00 64.30 C ATOM 179 O ALA A 106 7.133 -5.287 -1.688 1.00 2.33 O ATOM 180 CB ALA A 106 8.643 -7.578 -1.908 1.00 4.12 C ATOM 0 H ALA A 106 6.058 -7.667 -3.366 1.00 32.33 H new ATOM 0 HA ALA A 106 7.039 -8.309 -0.697 1.00 52.42 H new ATOM 0 HB1 ALA A 106 9.164 -7.103 -1.077 1.00 4.12 H new ATOM 0 HB2 ALA A 106 9.053 -8.575 -2.072 1.00 4.12 H new ATOM 0 HB3 ALA A 106 8.775 -6.979 -2.809 1.00 4.12 H new ATOM 186 N CYS A 107 5.471 -6.287 -0.548 1.00 24.22 N ATOM 187 CA CYS A 107 4.818 -5.036 -0.185 1.00 0.51 C ATOM 188 C CYS A 107 5.799 -4.088 0.499 1.00 23.24 C ATOM 189 O CYS A 107 6.893 -4.490 0.897 1.00 20.53 O ATOM 190 CB CYS A 107 3.627 -5.306 0.736 1.00 32.22 C ATOM 191 SG CYS A 107 2.314 -6.316 -0.023 1.00 41.51 S ATOM 0 H CYS A 107 5.003 -7.123 -0.199 1.00 24.22 H new ATOM 0 HA CYS A 107 4.461 -4.563 -1.100 1.00 0.51 H new ATOM 0 HB2 CYS A 107 3.983 -5.809 1.635 1.00 32.22 H new ATOM 0 HB3 CYS A 107 3.202 -4.353 1.051 1.00 32.22 H new ATOM 196 N CYS A 108 5.400 -2.828 0.633 1.00 4.23 N ATOM 197 CA CYS A 108 6.243 -1.822 1.269 1.00 51.01 C ATOM 198 C CYS A 108 5.507 -1.145 2.422 1.00 72.42 C ATOM 199 O CYS A 108 6.128 -0.598 3.333 1.00 63.22 O ATOM 200 CB CYS A 108 6.683 -0.774 0.245 1.00 54.31 C ATOM 201 SG CYS A 108 6.456 -1.287 -1.488 1.00 44.23 S ATOM 0 H CYS A 108 4.498 -2.479 0.310 1.00 4.23 H new ATOM 0 HA CYS A 108 7.125 -2.323 1.668 1.00 51.01 H new ATOM 0 HB2 CYS A 108 6.122 0.145 0.417 1.00 54.31 H new ATOM 0 HB3 CYS A 108 7.735 -0.541 0.409 1.00 54.31 H new ATOM 206 N ASP A 109 4.180 -1.187 2.375 1.00 71.53 N ATOM 207 CA ASP A 109 3.358 -0.580 3.415 1.00 23.23 C ATOM 208 C ASP A 109 3.832 -1.009 4.801 1.00 55.13 C ATOM 209 O ASP A 109 3.977 -2.196 5.094 1.00 2.42 O ATOM 210 CB ASP A 109 1.890 -0.962 3.223 1.00 32.44 C ATOM 211 CG ASP A 109 0.952 0.207 3.453 1.00 65.22 C ATOM 212 OD1 ASP A 109 0.671 0.940 2.482 1.00 1.33 O ATOM 213 OD2 ASP A 109 0.501 0.389 4.603 1.00 10.00 O ATOM 0 H ASP A 109 3.650 -1.635 1.627 1.00 71.53 H new ATOM 0 HA ASP A 109 3.456 0.503 3.336 1.00 23.23 H new ATOM 0 HB2 ASP A 109 1.747 -1.346 2.213 1.00 32.44 H new ATOM 0 HB3 ASP A 109 1.635 -1.769 3.910 1.00 32.44 H new ATOM 218 N PRO A 110 4.079 -0.021 5.674 1.00 72.12 N ATOM 219 CA PRO A 110 4.540 -0.271 7.043 1.00 70.54 C ATOM 220 C PRO A 110 3.458 -0.902 7.913 1.00 60.14 C ATOM 221 O PRO A 110 3.713 -1.863 8.637 1.00 22.42 O ATOM 222 CB PRO A 110 4.894 1.125 7.559 1.00 43.44 C ATOM 223 CG PRO A 110 4.056 2.053 6.748 1.00 34.55 C ATOM 224 CD PRO A 110 3.927 1.416 5.392 1.00 13.21 C ATOM 0 HA PRO A 110 5.373 -0.974 7.070 1.00 70.54 H new ATOM 0 HB2 PRO A 110 4.675 1.221 8.622 1.00 43.44 H new ATOM 0 HB3 PRO A 110 5.956 1.337 7.432 1.00 43.44 H new ATOM 0 HG2 PRO A 110 3.078 2.197 7.206 1.00 34.55 H new ATOM 0 HG3 PRO A 110 4.521 3.036 6.675 1.00 34.55 H new ATOM 0 HD2 PRO A 110 2.962 1.636 4.935 1.00 13.21 H new ATOM 0 HD3 PRO A 110 4.694 1.774 4.705 1.00 13.21 H new ATOM 232 N ALA A 111 2.249 -0.355 7.835 1.00 4.13 N ATOM 233 CA ALA A 111 1.128 -0.866 8.614 1.00 42.00 C ATOM 234 C ALA A 111 0.672 -2.225 8.093 1.00 50.41 C ATOM 235 O ALA A 111 0.188 -3.061 8.855 1.00 70.35 O ATOM 236 CB ALA A 111 -0.026 0.125 8.591 1.00 41.24 C ATOM 0 H ALA A 111 2.021 0.442 7.240 1.00 4.13 H new ATOM 0 HA ALA A 111 1.461 -0.994 9.644 1.00 42.00 H new ATOM 0 HB1 ALA A 111 -0.856 -0.270 9.177 1.00 41.24 H new ATOM 0 HB2 ALA A 111 0.300 1.074 9.017 1.00 41.24 H new ATOM 0 HB3 ALA A 111 -0.350 0.282 7.562 1.00 41.24 H new ATOM 242 N ALA A 112 0.829 -2.437 6.790 1.00 11.34 N ATOM 243 CA ALA A 112 0.434 -3.694 6.168 1.00 21.43 C ATOM 244 C ALA A 112 1.606 -4.669 6.108 1.00 14.33 C ATOM 245 O ALA A 112 2.730 -4.326 6.475 1.00 34.21 O ATOM 246 CB ALA A 112 -0.117 -3.443 4.773 1.00 54.42 C ATOM 0 H ALA A 112 1.227 -1.754 6.145 1.00 11.34 H new ATOM 0 HA ALA A 112 -0.348 -4.143 6.780 1.00 21.43 H new ATOM 0 HB1 ALA A 112 -0.408 -4.391 4.321 1.00 54.42 H new ATOM 0 HB2 ALA A 112 -0.987 -2.790 4.838 1.00 54.42 H new ATOM 0 HB3 ALA A 112 0.649 -2.968 4.159 1.00 54.42 H new ATOM 252 N SER A 113 1.335 -5.885 5.644 1.00 0.44 N ATOM 253 CA SER A 113 2.366 -6.910 5.541 1.00 63.31 C ATOM 254 C SER A 113 1.868 -8.101 4.728 1.00 63.24 C ATOM 255 O SER A 113 0.932 -8.793 5.128 1.00 73.33 O ATOM 256 CB SER A 113 2.796 -7.374 6.934 1.00 1.31 C ATOM 257 OG SER A 113 1.673 -7.716 7.727 1.00 15.41 O ATOM 0 H SER A 113 0.410 -6.184 5.334 1.00 0.44 H new ATOM 0 HA SER A 113 3.225 -6.476 5.029 1.00 63.31 H new ATOM 0 HB2 SER A 113 3.458 -8.235 6.845 1.00 1.31 H new ATOM 0 HB3 SER A 113 3.364 -6.584 7.425 1.00 1.31 H new ATOM 0 HG SER A 113 1.037 -8.232 7.189 1.00 15.41 H new ATOM 263 N CYS A 114 2.502 -8.334 3.583 1.00 73.11 N ATOM 264 CA CYS A 114 2.125 -9.440 2.711 1.00 32.11 C ATOM 265 C CYS A 114 2.242 -10.774 3.443 1.00 51.00 C ATOM 266 O CYS A 114 2.480 -10.813 4.650 1.00 5.23 O ATOM 267 CB CYS A 114 3.005 -9.453 1.460 1.00 70.43 C ATOM 268 SG CYS A 114 2.770 -8.012 0.370 1.00 22.52 S ATOM 0 H CYS A 114 3.279 -7.771 3.238 1.00 73.11 H new ATOM 0 HA CYS A 114 1.086 -9.298 2.414 1.00 32.11 H new ATOM 0 HB2 CYS A 114 4.051 -9.498 1.765 1.00 70.43 H new ATOM 0 HB3 CYS A 114 2.799 -10.361 0.893 1.00 70.43 H new ATOM 273 N TYR A 115 2.073 -11.865 2.704 1.00 52.41 N ATOM 274 CA TYR A 115 2.157 -13.200 3.282 1.00 23.41 C ATOM 275 C TYR A 115 3.045 -14.106 2.434 1.00 73.23 C ATOM 276 O TYR A 115 2.733 -14.395 1.278 1.00 42.31 O ATOM 277 CB TYR A 115 0.761 -13.812 3.412 1.00 43.00 C ATOM 278 CG TYR A 115 0.767 -15.226 3.948 1.00 41.05 C ATOM 279 CD1 TYR A 115 1.014 -16.306 3.110 1.00 72.43 C ATOM 280 CD2 TYR A 115 0.527 -15.481 5.292 1.00 33.21 C ATOM 281 CE1 TYR A 115 1.019 -17.600 3.595 1.00 42.23 C ATOM 282 CE2 TYR A 115 0.532 -16.771 5.786 1.00 34.33 C ATOM 283 CZ TYR A 115 0.778 -17.827 4.934 1.00 72.24 C ATOM 284 OH TYR A 115 0.784 -19.114 5.421 1.00 72.01 O ATOM 0 H TYR A 115 1.877 -11.850 1.703 1.00 52.41 H new ATOM 0 HA TYR A 115 2.601 -13.111 4.274 1.00 23.41 H new ATOM 0 HB2 TYR A 115 0.159 -13.186 4.070 1.00 43.00 H new ATOM 0 HB3 TYR A 115 0.278 -13.805 2.435 1.00 43.00 H new ATOM 0 HD1 TYR A 115 1.205 -16.131 2.062 1.00 72.43 H new ATOM 0 HD2 TYR A 115 0.333 -14.657 5.962 1.00 33.21 H new ATOM 0 HE1 TYR A 115 1.210 -18.429 2.929 1.00 42.23 H new ATOM 0 HE2 TYR A 115 0.344 -16.952 6.834 1.00 34.33 H new ATOM 0 HH TYR A 115 0.598 -19.101 6.383 1.00 72.01 H new ATOM 294 N CYS A 116 4.152 -14.552 3.017 1.00 63.53 N ATOM 295 CA CYS A 116 5.087 -15.426 2.317 1.00 54.20 C ATOM 296 C CYS A 116 4.506 -16.828 2.159 1.00 60.14 C ATOM 297 O CYS A 116 4.192 -17.496 3.144 1.00 53.11 O ATOM 298 CB CYS A 116 6.416 -15.495 3.072 1.00 52.54 C ATOM 299 SG CYS A 116 7.168 -13.869 3.402 1.00 43.34 S ATOM 0 H CYS A 116 4.424 -14.323 3.973 1.00 63.53 H new ATOM 0 HA CYS A 116 5.262 -15.010 1.325 1.00 54.20 H new ATOM 0 HB2 CYS A 116 6.257 -16.009 4.020 1.00 52.54 H new ATOM 0 HB3 CYS A 116 7.118 -16.098 2.496 1.00 52.54 H new ATOM 304 N ARG A 117 4.367 -17.268 0.912 1.00 1.41 N ATOM 305 CA ARG A 117 3.824 -18.590 0.624 1.00 13.51 C ATOM 306 C ARG A 117 4.928 -19.549 0.190 1.00 3.34 C ATOM 307 O ARG A 117 4.853 -20.752 0.438 1.00 34.34 O ATOM 308 CB ARG A 117 2.755 -18.499 -0.467 1.00 1.52 C ATOM 309 CG ARG A 117 2.677 -17.133 -1.130 1.00 73.31 C ATOM 310 CD ARG A 117 3.760 -16.962 -2.183 1.00 64.52 C ATOM 311 NE ARG A 117 3.314 -17.397 -3.504 1.00 35.11 N ATOM 312 CZ ARG A 117 2.403 -16.749 -4.222 1.00 35.25 C ATOM 313 NH1 ARG A 117 1.845 -15.643 -3.748 1.00 71.25 N ATOM 314 NH2 ARG A 117 2.048 -17.207 -5.415 1.00 60.24 N ATOM 0 H ARG A 117 4.623 -16.728 0.085 1.00 1.41 H new ATOM 0 HA ARG A 117 3.370 -18.975 1.537 1.00 13.51 H new ATOM 0 HB2 ARG A 117 2.960 -19.252 -1.228 1.00 1.52 H new ATOM 0 HB3 ARG A 117 1.784 -18.739 -0.034 1.00 1.52 H new ATOM 0 HG2 ARG A 117 1.697 -17.006 -1.590 1.00 73.31 H new ATOM 0 HG3 ARG A 117 2.777 -16.354 -0.374 1.00 73.31 H new ATOM 0 HD2 ARG A 117 4.059 -15.915 -2.228 1.00 64.52 H new ATOM 0 HD3 ARG A 117 4.642 -17.533 -1.892 1.00 64.52 H new ATOM 0 HE ARG A 117 3.724 -18.244 -3.897 1.00 35.11 H new ATOM 0 HH11 ARG A 117 2.115 -15.288 -2.831 1.00 71.25 H new ATOM 0 HH12 ARG A 117 1.146 -15.147 -4.301 1.00 71.25 H new ATOM 0 HH21 ARG A 117 2.474 -18.058 -5.782 1.00 60.24 H new ATOM 0 HH22 ARG A 117 1.348 -16.709 -5.965 1.00 60.24 H new ATOM 328 N PHE A 118 5.954 -19.007 -0.459 1.00 34.40 N ATOM 329 CA PHE A 118 7.073 -19.815 -0.929 1.00 3.11 C ATOM 330 C PHE A 118 6.780 -20.402 -2.306 1.00 61.04 C ATOM 331 O PHE A 118 7.679 -20.550 -3.135 1.00 11.03 O ATOM 332 CB PHE A 118 7.371 -20.940 0.065 1.00 54.13 C ATOM 333 CG PHE A 118 8.818 -21.338 0.104 1.00 4.21 C ATOM 334 CD1 PHE A 118 9.801 -20.400 0.375 1.00 3.32 C ATOM 335 CD2 PHE A 118 9.196 -22.650 -0.131 1.00 24.03 C ATOM 336 CE1 PHE A 118 11.134 -20.763 0.413 1.00 45.44 C ATOM 337 CE2 PHE A 118 10.528 -23.019 -0.094 1.00 52.23 C ATOM 338 CZ PHE A 118 11.498 -22.074 0.176 1.00 2.24 C ATOM 0 H PHE A 118 6.033 -18.012 -0.671 1.00 34.40 H new ATOM 0 HA PHE A 118 7.947 -19.169 -1.008 1.00 3.11 H new ATOM 0 HB2 PHE A 118 7.062 -20.624 1.062 1.00 54.13 H new ATOM 0 HB3 PHE A 118 6.770 -21.811 -0.194 1.00 54.13 H new ATOM 0 HD1 PHE A 118 9.522 -19.373 0.559 1.00 3.32 H new ATOM 0 HD2 PHE A 118 8.442 -23.393 -0.345 1.00 24.03 H new ATOM 0 HE1 PHE A 118 11.890 -20.022 0.628 1.00 45.44 H new ATOM 0 HE2 PHE A 118 10.810 -24.046 -0.276 1.00 52.23 H new ATOM 0 HZ PHE A 118 12.539 -22.360 0.202 1.00 2.24 H new ATOM 348 N PHE A 119 5.516 -20.735 -2.544 1.00 32.40 N ATOM 349 CA PHE A 119 5.103 -21.308 -3.820 1.00 20.10 C ATOM 350 C PHE A 119 5.741 -20.557 -4.985 1.00 22.20 C ATOM 351 O PHE A 119 6.145 -21.160 -5.979 1.00 62.33 O ATOM 352 CB PHE A 119 3.579 -21.273 -3.950 1.00 12.04 C ATOM 353 CG PHE A 119 3.016 -22.432 -4.722 1.00 1.22 C ATOM 354 CD1 PHE A 119 3.034 -22.432 -6.107 1.00 60.33 C ATOM 355 CD2 PHE A 119 2.470 -23.521 -4.062 1.00 54.13 C ATOM 356 CE1 PHE A 119 2.516 -23.497 -6.820 1.00 61.01 C ATOM 357 CE2 PHE A 119 1.951 -24.589 -4.770 1.00 15.12 C ATOM 358 CZ PHE A 119 1.975 -24.577 -6.151 1.00 32.24 C ATOM 0 H PHE A 119 4.760 -20.618 -1.870 1.00 32.40 H new ATOM 0 HA PHE A 119 5.440 -22.344 -3.850 1.00 20.10 H new ATOM 0 HB2 PHE A 119 3.138 -21.262 -2.953 1.00 12.04 H new ATOM 0 HB3 PHE A 119 3.285 -20.344 -4.439 1.00 12.04 H new ATOM 0 HD1 PHE A 119 3.457 -21.591 -6.636 1.00 60.33 H new ATOM 0 HD2 PHE A 119 2.450 -23.536 -2.982 1.00 54.13 H new ATOM 0 HE1 PHE A 119 2.534 -23.484 -7.900 1.00 61.01 H new ATOM 0 HE2 PHE A 119 1.527 -25.432 -4.244 1.00 15.12 H new ATOM 0 HZ PHE A 119 1.571 -25.411 -6.706 1.00 32.24 H new ATOM 368 N ARG A 120 5.828 -19.237 -4.854 1.00 73.51 N ATOM 369 CA ARG A 120 6.415 -18.403 -5.896 1.00 33.32 C ATOM 370 C ARG A 120 7.705 -17.751 -5.408 1.00 31.15 C ATOM 371 O ARG A 120 8.407 -17.091 -6.173 1.00 61.25 O ATOM 372 CB ARG A 120 5.421 -17.326 -6.337 1.00 25.54 C ATOM 373 CG ARG A 120 5.472 -16.067 -5.488 1.00 3.24 C ATOM 374 CD ARG A 120 6.307 -14.982 -6.150 1.00 51.20 C ATOM 375 NE ARG A 120 5.565 -13.732 -6.295 1.00 20.23 N ATOM 376 CZ ARG A 120 4.557 -13.570 -7.144 1.00 35.40 C ATOM 377 NH1 ARG A 120 4.172 -14.574 -7.920 1.00 74.11 N ATOM 378 NH2 ARG A 120 3.931 -12.403 -7.218 1.00 14.22 N ATOM 0 H ARG A 120 5.500 -18.722 -4.037 1.00 73.51 H new ATOM 0 HA ARG A 120 6.651 -19.041 -6.748 1.00 33.32 H new ATOM 0 HB2 ARG A 120 5.621 -17.062 -7.376 1.00 25.54 H new ATOM 0 HB3 ARG A 120 4.412 -17.738 -6.301 1.00 25.54 H new ATOM 0 HG2 ARG A 120 4.460 -15.698 -5.321 1.00 3.24 H new ATOM 0 HG3 ARG A 120 5.890 -16.303 -4.510 1.00 3.24 H new ATOM 0 HD2 ARG A 120 7.205 -14.804 -5.558 1.00 51.20 H new ATOM 0 HD3 ARG A 120 6.635 -15.325 -7.131 1.00 51.20 H new ATOM 0 HE ARG A 120 5.836 -12.940 -5.712 1.00 20.23 H new ATOM 0 HH11 ARG A 120 4.650 -15.473 -7.865 1.00 74.11 H new ATOM 0 HH12 ARG A 120 3.397 -14.447 -8.571 1.00 74.11 H new ATOM 0 HH21 ARG A 120 4.224 -11.629 -6.622 1.00 14.22 H new ATOM 0 HH22 ARG A 120 3.157 -12.280 -7.871 1.00 14.22 H new ATOM 392 N SER A 121 8.010 -17.940 -4.128 1.00 21.42 N ATOM 393 CA SER A 121 9.213 -17.367 -3.536 1.00 22.20 C ATOM 394 C SER A 121 9.027 -15.878 -3.262 1.00 43.10 C ATOM 395 O SER A 121 9.807 -15.048 -3.729 1.00 12.24 O ATOM 396 CB SER A 121 10.413 -17.581 -4.460 1.00 65.41 C ATOM 397 OG SER A 121 11.620 -17.653 -3.721 1.00 2.45 O ATOM 0 H SER A 121 7.440 -18.486 -3.481 1.00 21.42 H new ATOM 0 HA SER A 121 9.398 -17.873 -2.588 1.00 22.20 H new ATOM 0 HB2 SER A 121 10.277 -18.500 -5.031 1.00 65.41 H new ATOM 0 HB3 SER A 121 10.472 -16.764 -5.180 1.00 65.41 H new ATOM 0 HG SER A 121 12.371 -17.792 -4.335 1.00 2.45 H new ATOM 403 N ALA A 122 7.988 -15.548 -2.502 1.00 3.31 N ATOM 404 CA ALA A 122 7.700 -14.160 -2.163 1.00 50.45 C ATOM 405 C ALA A 122 6.495 -14.060 -1.234 1.00 24.13 C ATOM 406 O ALA A 122 5.920 -15.073 -0.836 1.00 33.31 O ATOM 407 CB ALA A 122 7.462 -13.347 -3.427 1.00 42.44 C ATOM 0 H ALA A 122 7.332 -16.223 -2.109 1.00 3.31 H new ATOM 0 HA ALA A 122 8.565 -13.753 -1.639 1.00 50.45 H new ATOM 0 HB1 ALA A 122 7.248 -12.312 -3.159 1.00 42.44 H new ATOM 0 HB2 ALA A 122 8.352 -13.383 -4.055 1.00 42.44 H new ATOM 0 HB3 ALA A 122 6.615 -13.763 -3.973 1.00 42.44 H new ATOM 413 N CYS A 123 6.119 -12.833 -0.890 1.00 0.11 N ATOM 414 CA CYS A 123 4.983 -12.600 -0.006 1.00 24.33 C ATOM 415 C CYS A 123 3.941 -11.713 -0.681 1.00 4.04 C ATOM 416 O CYS A 123 4.188 -10.535 -0.940 1.00 62.03 O ATOM 417 CB CYS A 123 5.451 -11.954 1.300 1.00 71.21 C ATOM 418 SG CYS A 123 7.002 -12.647 1.959 1.00 54.12 S ATOM 0 H CYS A 123 6.585 -11.984 -1.210 1.00 0.11 H new ATOM 0 HA CYS A 123 4.524 -13.563 0.217 1.00 24.33 H new ATOM 0 HB2 CYS A 123 5.584 -10.885 1.136 1.00 71.21 H new ATOM 0 HB3 CYS A 123 4.668 -12.067 2.050 1.00 71.21 H new ATOM 423 N TYR A 124 2.777 -12.287 -0.961 1.00 52.34 N ATOM 424 CA TYR A 124 1.698 -11.549 -1.608 1.00 33.42 C ATOM 425 C TYR A 124 0.859 -10.798 -0.579 1.00 13.23 C ATOM 426 O TYR A 124 0.652 -11.273 0.538 1.00 33.31 O ATOM 427 CB TYR A 124 0.809 -12.502 -2.409 1.00 31.42 C ATOM 428 CG TYR A 124 -0.045 -13.403 -1.546 1.00 20.54 C ATOM 429 CD1 TYR A 124 0.494 -14.529 -0.936 1.00 23.24 C ATOM 430 CD2 TYR A 124 -1.391 -13.128 -1.339 1.00 73.23 C ATOM 431 CE1 TYR A 124 -0.283 -15.355 -0.147 1.00 25.52 C ATOM 432 CE2 TYR A 124 -2.175 -13.948 -0.551 1.00 34.11 C ATOM 433 CZ TYR A 124 -1.617 -15.061 0.043 1.00 44.33 C ATOM 434 OH TYR A 124 -2.393 -15.881 0.829 1.00 54.52 O ATOM 0 H TYR A 124 2.556 -13.260 -0.751 1.00 52.34 H new ATOM 0 HA TYR A 124 2.145 -10.822 -2.287 1.00 33.42 H new ATOM 0 HB2 TYR A 124 0.161 -11.918 -3.062 1.00 31.42 H new ATOM 0 HB3 TYR A 124 1.438 -13.118 -3.052 1.00 31.42 H new ATOM 0 HD1 TYR A 124 1.538 -14.763 -1.081 1.00 23.24 H new ATOM 0 HD2 TYR A 124 -1.832 -12.258 -1.802 1.00 73.23 H new ATOM 0 HE1 TYR A 124 0.152 -16.227 0.319 1.00 25.52 H new ATOM 0 HE2 TYR A 124 -3.220 -13.719 -0.401 1.00 34.11 H new ATOM 0 HH TYR A 124 -3.308 -15.533 0.861 1.00 54.52 H new ATOM 444 N CYS A 125 0.377 -9.621 -0.964 1.00 4.44 N ATOM 445 CA CYS A 125 -0.440 -8.801 -0.077 1.00 5.00 C ATOM 446 C CYS A 125 -1.794 -9.457 0.176 1.00 22.12 C ATOM 447 O CYS A 125 -2.784 -9.134 -0.481 1.00 21.45 O ATOM 448 CB CYS A 125 -0.640 -7.408 -0.676 1.00 43.35 C ATOM 449 SG CYS A 125 0.464 -6.135 0.016 1.00 43.31 S ATOM 0 H CYS A 125 0.538 -9.213 -1.885 1.00 4.44 H new ATOM 0 HA CYS A 125 0.083 -8.708 0.875 1.00 5.00 H new ATOM 0 HB2 CYS A 125 -0.484 -7.462 -1.753 1.00 43.35 H new ATOM 0 HB3 CYS A 125 -1.674 -7.102 -0.518 1.00 43.35 H new ATOM 454 N ARG A 126 -1.829 -10.379 1.133 1.00 63.23 N ATOM 455 CA ARG A 126 -3.060 -11.081 1.472 1.00 34.42 C ATOM 456 C ARG A 126 -4.159 -10.096 1.860 1.00 50.14 C ATOM 457 O ARG A 126 -3.965 -8.882 1.804 1.00 14.11 O ATOM 458 CB ARG A 126 -2.813 -12.063 2.619 1.00 13.03 C ATOM 459 CG ARG A 126 -1.976 -11.483 3.748 1.00 53.23 C ATOM 460 CD ARG A 126 -2.258 -12.184 5.068 1.00 53.45 C ATOM 461 NE ARG A 126 -2.153 -13.635 4.950 1.00 73.43 N ATOM 462 CZ ARG A 126 -2.700 -14.484 5.813 1.00 23.22 C ATOM 463 NH1 ARG A 126 -3.386 -14.028 6.852 1.00 72.32 N ATOM 464 NH2 ARG A 126 -2.560 -15.792 5.638 1.00 34.12 N ATOM 0 H ARG A 126 -1.019 -10.657 1.687 1.00 63.23 H new ATOM 0 HA ARG A 126 -3.386 -11.635 0.592 1.00 34.42 H new ATOM 0 HB2 ARG A 126 -3.773 -12.389 3.020 1.00 13.03 H new ATOM 0 HB3 ARG A 126 -2.314 -12.949 2.226 1.00 13.03 H new ATOM 0 HG2 ARG A 126 -0.918 -11.577 3.503 1.00 53.23 H new ATOM 0 HG3 ARG A 126 -2.186 -10.418 3.848 1.00 53.23 H new ATOM 0 HD2 ARG A 126 -1.557 -11.830 5.824 1.00 53.45 H new ATOM 0 HD3 ARG A 126 -3.258 -11.920 5.412 1.00 53.45 H new ATOM 0 HE ARG A 126 -1.631 -14.018 4.162 1.00 73.43 H new ATOM 0 HH11 ARG A 126 -3.495 -13.023 6.990 1.00 72.32 H new ATOM 0 HH12 ARG A 126 -3.805 -14.682 7.513 1.00 72.32 H new ATOM 0 HH21 ARG A 126 -2.032 -16.146 4.840 1.00 34.12 H new ATOM 0 HH22 ARG A 126 -2.980 -16.443 6.301 1.00 34.12 H new