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= -0.586 USER MOD Single : A 98 ASN : amide:sc= -0.0545 K(o=-0.055,f=-0.64) USER MOD Single : A 99 SER OG : rot 14:sc= 1.25 USER MOD Single : A 101 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 39:sc= 0.95 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= -0.407 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.329 0.000 0.000 1.00 12.00 N ATOM 2 CA CYS A 93 2.094 0.000 -1.241 1.00 20.31 C ATOM 3 C CYS A 93 1.240 -0.490 -2.407 1.00 33.24 C ATOM 4 O CYS A 93 1.085 0.204 -3.412 1.00 31.43 O ATOM 5 CB CYS A 93 3.336 -0.882 -1.098 1.00 70.35 C ATOM 6 SG CYS A 93 4.732 -0.376 -2.153 1.00 5.11 S ATOM 0 HA CYS A 93 2.405 1.024 -1.447 1.00 20.31 H new ATOM 0 HB2 CYS A 93 3.659 -0.871 -0.057 1.00 70.35 H new ATOM 0 HB3 CYS A 93 3.068 -1.911 -1.338 1.00 70.35 H new ATOM 11 N VAL A 94 0.687 -1.691 -2.264 1.00 52.34 N ATOM 12 CA VAL A 94 -0.153 -2.274 -3.304 1.00 41.40 C ATOM 13 C VAL A 94 -1.588 -2.447 -2.818 1.00 64.25 C ATOM 14 O VAL A 94 -1.873 -2.305 -1.630 1.00 1.11 O ATOM 15 CB VAL A 94 0.390 -3.639 -3.764 1.00 65.34 C ATOM 16 CG1 VAL A 94 -0.334 -4.770 -3.050 1.00 64.54 C ATOM 17 CG2 VAL A 94 0.263 -3.782 -5.273 1.00 55.15 C ATOM 0 H VAL A 94 0.806 -2.279 -1.439 1.00 52.34 H new ATOM 0 HA VAL A 94 -0.139 -1.583 -4.147 1.00 41.40 H new ATOM 0 HB VAL A 94 1.447 -3.696 -3.505 1.00 65.34 H new ATOM 0 HG11 VAL A 94 0.063 -5.727 -3.388 1.00 64.54 H new ATOM 0 HG12 VAL A 94 -0.186 -4.675 -1.974 1.00 64.54 H new ATOM 0 HG13 VAL A 94 -1.399 -4.720 -3.275 1.00 64.54 H new ATOM 0 HG21 VAL A 94 0.652 -4.753 -5.580 1.00 55.15 H new ATOM 0 HG22 VAL A 94 -0.786 -3.704 -5.559 1.00 55.15 H new ATOM 0 HG23 VAL A 94 0.832 -2.992 -5.763 1.00 55.15 H new ATOM 27 N ALA A 95 -2.487 -2.756 -3.747 1.00 33.24 N ATOM 28 CA ALA A 95 -3.893 -2.952 -3.413 1.00 24.10 C ATOM 29 C ALA A 95 -4.083 -4.192 -2.545 1.00 53.44 C ATOM 30 O ALA A 95 -4.226 -4.093 -1.326 1.00 61.41 O ATOM 31 CB ALA A 95 -4.726 -3.060 -4.681 1.00 70.03 C ATOM 0 H ALA A 95 -2.267 -2.876 -4.736 1.00 33.24 H new ATOM 0 HA ALA A 95 -4.230 -2.086 -2.843 1.00 24.10 H new ATOM 0 HB1 ALA A 95 -5.773 -3.206 -4.417 1.00 70.03 H new ATOM 0 HB2 ALA A 95 -4.623 -2.144 -5.263 1.00 70.03 H new ATOM 0 HB3 ALA A 95 -4.379 -3.907 -5.273 1.00 70.03 H new ATOM 37 N THR A 96 -4.086 -5.359 -3.181 1.00 64.15 N ATOM 38 CA THR A 96 -4.261 -6.618 -2.468 1.00 42.21 C ATOM 39 C THR A 96 -4.252 -7.801 -3.430 1.00 1.44 C ATOM 40 O THR A 96 -5.038 -7.850 -4.375 1.00 54.45 O ATOM 41 CB THR A 96 -5.577 -6.631 -1.668 1.00 23.44 C ATOM 42 OG1 THR A 96 -6.426 -5.564 -2.103 1.00 74.45 O ATOM 43 CG2 THR A 96 -5.305 -6.493 -0.177 1.00 61.52 C ATOM 0 H THR A 96 -3.969 -5.458 -4.189 1.00 64.15 H new ATOM 0 HA THR A 96 -3.423 -6.710 -1.777 1.00 42.21 H new ATOM 0 HB THR A 96 -6.074 -7.585 -1.845 1.00 23.44 H new ATOM 0 HG1 THR A 96 -7.261 -5.581 -1.590 1.00 74.45 H new ATOM 0 HG21 THR A 96 -6.249 -6.505 0.368 1.00 61.52 H new ATOM 0 HG22 THR A 96 -4.683 -7.323 0.158 1.00 61.52 H new ATOM 0 HG23 THR A 96 -4.788 -5.552 0.013 1.00 61.52 H new ATOM 51 N ARG A 97 -3.358 -8.752 -3.181 1.00 72.43 N ATOM 52 CA ARG A 97 -3.247 -9.935 -4.026 1.00 72.42 C ATOM 53 C ARG A 97 -3.156 -9.545 -5.499 1.00 34.34 C ATOM 54 O ARG A 97 -3.748 -10.194 -6.360 1.00 64.52 O ATOM 55 CB ARG A 97 -4.446 -10.860 -3.805 1.00 63.14 C ATOM 56 CG ARG A 97 -4.186 -12.301 -4.212 1.00 60.34 C ATOM 57 CD ARG A 97 -5.366 -12.887 -4.971 1.00 74.31 C ATOM 58 NE ARG A 97 -5.695 -12.106 -6.160 1.00 51.13 N ATOM 59 CZ ARG A 97 -6.667 -12.428 -7.006 1.00 34.20 C ATOM 60 NH1 ARG A 97 -7.403 -13.511 -6.794 1.00 10.20 N ATOM 61 NH2 ARG A 97 -6.906 -11.667 -8.066 1.00 40.31 N ATOM 0 H ARG A 97 -2.700 -8.727 -2.402 1.00 72.43 H new ATOM 0 HA ARG A 97 -2.334 -10.463 -3.751 1.00 72.42 H new ATOM 0 HB2 ARG A 97 -4.725 -10.834 -2.752 1.00 63.14 H new ATOM 0 HB3 ARG A 97 -5.297 -10.479 -4.370 1.00 63.14 H new ATOM 0 HG2 ARG A 97 -3.292 -12.349 -4.834 1.00 60.34 H new ATOM 0 HG3 ARG A 97 -3.989 -12.901 -3.324 1.00 60.34 H new ATOM 0 HD2 ARG A 97 -5.136 -13.912 -5.263 1.00 74.31 H new ATOM 0 HD3 ARG A 97 -6.234 -12.930 -4.314 1.00 74.31 H new ATOM 0 HE ARG A 97 -5.148 -11.267 -6.352 1.00 51.13 H new ATOM 0 HH11 ARG A 97 -7.223 -14.099 -5.980 1.00 10.20 H new ATOM 0 HH12 ARG A 97 -8.149 -13.756 -7.445 1.00 10.20 H new ATOM 0 HH21 ARG A 97 -6.343 -10.833 -8.232 1.00 40.31 H new ATOM 0 HH22 ARG A 97 -7.653 -11.916 -8.715 1.00 40.31 H new ATOM 75 N ASN A 98 -2.412 -8.480 -5.778 1.00 72.35 N ATOM 76 CA ASN A 98 -2.245 -8.003 -7.146 1.00 40.14 C ATOM 77 C ASN A 98 -0.772 -7.997 -7.544 1.00 50.31 C ATOM 78 O ASN A 98 -0.351 -8.757 -8.416 1.00 4.32 O ATOM 79 CB ASN A 98 -2.830 -6.597 -7.293 1.00 54.12 C ATOM 80 CG ASN A 98 -4.106 -6.585 -8.113 1.00 12.42 C ATOM 81 OD1 ASN A 98 -4.877 -7.545 -8.097 1.00 44.31 O ATOM 82 ND2 ASN A 98 -4.335 -5.494 -8.835 1.00 0.34 N ATOM 0 H ASN A 98 -1.916 -7.931 -5.076 1.00 72.35 H new ATOM 0 HA ASN A 98 -2.780 -8.683 -7.809 1.00 40.14 H new ATOM 0 HB2 ASN A 98 -3.033 -6.185 -6.304 1.00 54.12 H new ATOM 0 HB3 ASN A 98 -2.093 -5.947 -7.764 1.00 54.12 H new ATOM 0 HD21 ASN A 98 -5.177 -5.428 -9.406 1.00 0.34 H new ATOM 0 HD22 ASN A 98 -3.668 -4.722 -8.818 1.00 0.34 H new ATOM 89 N SER A 99 0.006 -7.134 -6.898 1.00 50.12 N ATOM 90 CA SER A 99 1.431 -7.026 -7.186 1.00 64.03 C ATOM 91 C SER A 99 2.145 -6.223 -6.103 1.00 24.51 C ATOM 92 O SER A 99 2.548 -5.081 -6.324 1.00 14.25 O ATOM 93 CB SER A 99 1.649 -6.369 -8.551 1.00 23.04 C ATOM 94 OG SER A 99 1.442 -7.296 -9.602 1.00 62.21 O ATOM 0 H SER A 99 -0.327 -6.500 -6.172 1.00 50.12 H new ATOM 0 HA SER A 99 1.850 -8.032 -7.204 1.00 64.03 H new ATOM 0 HB2 SER A 99 0.967 -5.526 -8.666 1.00 23.04 H new ATOM 0 HB3 SER A 99 2.662 -5.970 -8.608 1.00 23.04 H new ATOM 0 HG SER A 99 0.993 -8.093 -9.251 1.00 62.21 H new ATOM 100 N CYS A 100 2.299 -6.830 -4.931 1.00 23.23 N ATOM 101 CA CYS A 100 2.964 -6.174 -3.811 1.00 72.31 C ATOM 102 C CYS A 100 4.084 -5.262 -4.302 1.00 50.21 C ATOM 103 O CYS A 100 4.194 -4.111 -3.878 1.00 30.20 O ATOM 104 CB CYS A 100 3.528 -7.217 -2.844 1.00 14.03 C ATOM 105 SG CYS A 100 2.543 -7.433 -1.327 1.00 35.23 S ATOM 0 H CYS A 100 1.972 -7.776 -4.732 1.00 23.23 H new ATOM 0 HA CYS A 100 2.226 -5.565 -3.289 1.00 72.31 H new ATOM 0 HB2 CYS A 100 3.597 -8.175 -3.359 1.00 14.03 H new ATOM 0 HB3 CYS A 100 4.543 -6.930 -2.568 1.00 14.03 H new ATOM 110 N LYS A 101 4.914 -5.783 -5.199 1.00 73.24 N ATOM 111 CA LYS A 101 6.025 -5.017 -5.751 1.00 20.13 C ATOM 112 C LYS A 101 6.168 -5.267 -7.249 1.00 10.14 C ATOM 113 O LYS A 101 5.843 -6.340 -7.757 1.00 60.11 O ATOM 114 CB LYS A 101 7.328 -5.382 -5.035 1.00 73.14 C ATOM 115 CG LYS A 101 7.900 -6.723 -5.461 1.00 43.02 C ATOM 116 CD LYS A 101 9.089 -6.551 -6.392 1.00 22.43 C ATOM 117 CE LYS A 101 10.262 -5.893 -5.682 1.00 1.31 C ATOM 118 NZ LYS A 101 11.480 -6.749 -5.712 1.00 3.40 N ATOM 0 H LYS A 101 4.838 -6.734 -5.560 1.00 73.24 H new ATOM 0 HA LYS A 101 5.816 -3.958 -5.596 1.00 20.13 H new ATOM 0 HB2 LYS A 101 8.067 -4.604 -5.225 1.00 73.14 H new ATOM 0 HB3 LYS A 101 7.150 -5.397 -3.960 1.00 73.14 H new ATOM 0 HG2 LYS A 101 8.206 -7.286 -4.579 1.00 43.02 H new ATOM 0 HG3 LYS A 101 7.127 -7.307 -5.960 1.00 43.02 H new ATOM 0 HD2 LYS A 101 9.395 -7.524 -6.777 1.00 22.43 H new ATOM 0 HD3 LYS A 101 8.796 -5.946 -7.250 1.00 22.43 H new ATOM 0 HE2 LYS A 101 10.480 -4.935 -6.153 1.00 1.31 H new ATOM 0 HE3 LYS A 101 9.990 -5.685 -4.647 1.00 1.31 H new ATOM 0 HZ1 LYS A 101 12.257 -6.265 -5.218 1.00 3.40 H new ATOM 0 HZ2 LYS A 101 11.280 -7.654 -5.240 1.00 3.40 H new ATOM 0 HZ3 LYS A 101 11.755 -6.927 -6.699 1.00 3.40 H new ATOM 132 N PRO A 102 6.667 -4.255 -7.973 1.00 50.44 N ATOM 133 CA PRO A 102 6.866 -4.342 -9.423 1.00 43.21 C ATOM 134 C PRO A 102 7.996 -5.295 -9.797 1.00 20.44 C ATOM 135 O PRO A 102 9.036 -4.873 -10.300 1.00 64.12 O ATOM 136 CB PRO A 102 7.225 -2.907 -9.819 1.00 34.22 C ATOM 137 CG PRO A 102 7.802 -2.307 -8.584 1.00 11.52 C ATOM 138 CD PRO A 102 7.076 -2.947 -7.433 1.00 73.03 C ATOM 0 HA PRO A 102 5.985 -4.732 -9.932 1.00 43.21 H new ATOM 0 HB2 PRO A 102 7.942 -2.890 -10.640 1.00 34.22 H new ATOM 0 HB3 PRO A 102 6.345 -2.357 -10.153 1.00 34.22 H new ATOM 0 HG2 PRO A 102 8.874 -2.496 -8.523 1.00 11.52 H new ATOM 0 HG3 PRO A 102 7.668 -1.225 -8.577 1.00 11.52 H new ATOM 0 HD2 PRO A 102 7.721 -3.056 -6.561 1.00 73.03 H new ATOM 0 HD3 PRO A 102 6.216 -2.354 -7.121 1.00 73.03 H new ATOM 146 N ALA A 103 7.784 -6.583 -9.547 1.00 31.41 N ATOM 147 CA ALA A 103 8.784 -7.597 -9.860 1.00 13.15 C ATOM 148 C ALA A 103 8.456 -8.921 -9.177 1.00 54.42 C ATOM 149 O ALA A 103 8.835 -9.988 -9.657 1.00 63.14 O ATOM 150 CB ALA A 103 10.168 -7.118 -9.448 1.00 12.42 C ATOM 0 H ALA A 103 6.929 -6.949 -9.129 1.00 31.41 H new ATOM 0 HA ALA A 103 8.774 -7.761 -10.937 1.00 13.15 H new ATOM 0 HB1 ALA A 103 10.905 -7.885 -9.687 1.00 12.42 H new ATOM 0 HB2 ALA A 103 10.411 -6.201 -9.985 1.00 12.42 H new ATOM 0 HB3 ALA A 103 10.182 -6.924 -8.375 1.00 12.42 H new ATOM 156 N ALA A 104 7.749 -8.843 -8.055 1.00 34.15 N ATOM 157 CA ALA A 104 7.369 -10.035 -7.307 1.00 74.42 C ATOM 158 C ALA A 104 6.367 -9.698 -6.208 1.00 75.32 C ATOM 159 O ALA A 104 5.532 -8.808 -6.368 1.00 20.11 O ATOM 160 CB ALA A 104 8.601 -10.702 -6.714 1.00 41.30 C ATOM 0 H ALA A 104 7.428 -7.967 -7.644 1.00 34.15 H new ATOM 0 HA ALA A 104 6.891 -10.729 -7.998 1.00 74.42 H new ATOM 0 HB1 ALA A 104 8.302 -11.591 -6.158 1.00 41.30 H new ATOM 0 HB2 ALA A 104 9.282 -10.988 -7.516 1.00 41.30 H new ATOM 0 HB3 ALA A 104 9.104 -10.006 -6.042 1.00 41.30 H new ATOM 166 N ALA A 105 6.455 -10.416 -5.093 1.00 75.02 N ATOM 167 CA ALA A 105 5.556 -10.192 -3.967 1.00 42.34 C ATOM 168 C ALA A 105 6.317 -9.670 -2.753 1.00 63.03 C ATOM 169 O ALA A 105 6.794 -10.447 -1.927 1.00 33.33 O ATOM 170 CB ALA A 105 4.817 -11.475 -3.618 1.00 41.11 C ATOM 0 H ALA A 105 7.140 -11.158 -4.945 1.00 75.02 H new ATOM 0 HA ALA A 105 4.828 -9.435 -4.260 1.00 42.34 H new ATOM 0 HB1 ALA A 105 4.150 -11.293 -2.776 1.00 41.11 H new ATOM 0 HB2 ALA A 105 4.234 -11.805 -4.478 1.00 41.11 H new ATOM 0 HB3 ALA A 105 5.537 -12.248 -3.350 1.00 41.11 H new ATOM 176 N ALA A 106 6.428 -8.349 -2.653 1.00 22.52 N ATOM 177 CA ALA A 106 7.130 -7.724 -1.539 1.00 24.52 C ATOM 178 C ALA A 106 6.548 -6.351 -1.224 1.00 43.55 C ATOM 179 O ALA A 106 7.104 -5.325 -1.618 1.00 3.43 O ATOM 180 CB ALA A 106 8.616 -7.612 -1.848 1.00 20.44 C ATOM 0 H ALA A 106 6.041 -7.692 -3.330 1.00 22.52 H new ATOM 0 HA ALA A 106 6.999 -8.355 -0.660 1.00 24.52 H new ATOM 0 HB1 ALA A 106 9.128 -7.143 -1.008 1.00 20.44 H new ATOM 0 HB2 ALA A 106 9.029 -8.607 -2.016 1.00 20.44 H new ATOM 0 HB3 ALA A 106 8.757 -7.005 -2.743 1.00 20.44 H new ATOM 186 N CYS A 107 5.425 -6.337 -0.514 1.00 65.21 N ATOM 187 CA CYS A 107 4.767 -5.089 -0.148 1.00 34.44 C ATOM 188 C CYS A 107 5.738 -4.149 0.559 1.00 10.35 C ATOM 189 O CYS A 107 6.822 -4.557 0.977 1.00 44.35 O ATOM 190 CB CYS A 107 3.563 -5.370 0.755 1.00 41.35 C ATOM 191 SG CYS A 107 2.265 -6.379 -0.030 1.00 22.44 S ATOM 0 H CYS A 107 4.952 -7.177 -0.181 1.00 65.21 H new ATOM 0 HA CYS A 107 4.423 -4.606 -1.063 1.00 34.44 H new ATOM 0 HB2 CYS A 107 3.908 -5.878 1.656 1.00 41.35 H new ATOM 0 HB3 CYS A 107 3.130 -4.421 1.071 1.00 41.35 H new ATOM 196 N CYS A 108 5.341 -2.887 0.691 1.00 22.31 N ATOM 197 CA CYS A 108 6.175 -1.887 1.347 1.00 20.40 C ATOM 198 C CYS A 108 5.422 -1.219 2.494 1.00 25.21 C ATOM 199 O CYS A 108 6.031 -0.683 3.421 1.00 72.44 O ATOM 200 CB CYS A 108 6.631 -0.831 0.338 1.00 73.51 C ATOM 201 SG CYS A 108 6.442 -1.336 -1.402 1.00 52.24 S ATOM 0 H CYS A 108 4.446 -2.533 0.352 1.00 22.31 H new ATOM 0 HA CYS A 108 7.051 -2.391 1.755 1.00 20.40 H new ATOM 0 HB2 CYS A 108 6.062 0.084 0.504 1.00 73.51 H new ATOM 0 HB3 CYS A 108 7.678 -0.594 0.525 1.00 73.51 H new ATOM 206 N ASP A 109 4.096 -1.255 2.425 1.00 64.54 N ATOM 207 CA ASP A 109 3.260 -0.655 3.457 1.00 31.13 C ATOM 208 C ASP A 109 3.708 -1.100 4.846 1.00 11.31 C ATOM 209 O ASP A 109 3.854 -2.290 5.127 1.00 42.53 O ATOM 210 CB ASP A 109 1.793 -1.029 3.237 1.00 43.00 C ATOM 211 CG ASP A 109 0.857 0.142 3.462 1.00 1.11 C ATOM 212 OD1 ASP A 109 0.597 0.889 2.495 1.00 23.22 O ATOM 213 OD2 ASP A 109 0.384 0.311 4.605 1.00 54.30 O ATOM 0 H ASP A 109 3.577 -1.694 1.664 1.00 64.54 H new ATOM 0 HA ASP A 109 3.365 0.428 3.390 1.00 31.13 H new ATOM 0 HB2 ASP A 109 1.665 -1.403 2.221 1.00 43.00 H new ATOM 0 HB3 ASP A 109 1.523 -1.841 3.912 1.00 43.00 H new ATOM 218 N PRO A 110 3.933 -0.122 5.737 1.00 74.41 N ATOM 219 CA PRO A 110 4.368 -0.389 7.111 1.00 11.41 C ATOM 220 C PRO A 110 3.272 -1.036 7.951 1.00 24.30 C ATOM 221 O PRO A 110 3.517 -2.011 8.662 1.00 55.22 O ATOM 222 CB PRO A 110 4.704 1.003 7.652 1.00 4.15 C ATOM 223 CG PRO A 110 3.877 1.937 6.838 1.00 32.42 C ATOM 224 CD PRO A 110 3.778 1.318 5.471 1.00 23.23 C ATOM 0 HA PRO A 110 5.203 -1.089 7.146 1.00 11.41 H new ATOM 0 HB2 PRO A 110 4.464 1.084 8.712 1.00 4.15 H new ATOM 0 HB3 PRO A 110 5.767 1.222 7.548 1.00 4.15 H new ATOM 0 HG2 PRO A 110 2.889 2.069 7.279 1.00 32.42 H new ATOM 0 HG3 PRO A 110 4.338 2.923 6.787 1.00 32.42 H new ATOM 0 HD2 PRO A 110 2.821 1.539 4.998 1.00 23.23 H new ATOM 0 HD3 PRO A 110 4.556 1.690 4.804 1.00 23.23 H new ATOM 232 N ALA A 111 2.065 -0.489 7.864 1.00 54.31 N ATOM 233 CA ALA A 111 0.931 -1.015 8.614 1.00 22.21 C ATOM 234 C ALA A 111 0.490 -2.368 8.065 1.00 0.21 C ATOM 235 O ALA A 111 0.016 -3.226 8.809 1.00 3.33 O ATOM 236 CB ALA A 111 -0.226 -0.028 8.584 1.00 73.13 C ATOM 0 H ALA A 111 1.847 0.319 7.281 1.00 54.31 H new ATOM 0 HA ALA A 111 1.245 -1.157 9.648 1.00 22.21 H new ATOM 0 HB1 ALA A 111 -1.066 -0.434 9.148 1.00 73.13 H new ATOM 0 HB2 ALA A 111 0.089 0.915 9.031 1.00 73.13 H new ATOM 0 HB3 ALA A 111 -0.531 0.143 7.552 1.00 73.13 H new ATOM 242 N ALA A 112 0.648 -2.551 6.758 1.00 3.13 N ATOM 243 CA ALA A 112 0.267 -3.800 6.110 1.00 4.33 C ATOM 244 C ALA A 112 1.439 -4.774 6.065 1.00 64.24 C ATOM 245 O ALA A 112 2.564 -4.425 6.425 1.00 74.24 O ATOM 246 CB ALA A 112 -0.251 -3.529 4.706 1.00 52.32 C ATOM 0 H ALA A 112 1.037 -1.850 6.127 1.00 3.13 H new ATOM 0 HA ALA A 112 -0.529 -4.258 6.697 1.00 4.33 H new ATOM 0 HB1 ALA A 112 -0.532 -4.470 4.234 1.00 52.32 H new ATOM 0 HB2 ALA A 112 -1.122 -2.876 4.759 1.00 52.32 H new ATOM 0 HB3 ALA A 112 0.529 -3.046 4.117 1.00 52.32 H new ATOM 252 N SER A 113 1.169 -5.997 5.620 1.00 30.54 N ATOM 253 CA SER A 113 2.201 -7.024 5.532 1.00 33.12 C ATOM 254 C SER A 113 1.720 -8.207 4.698 1.00 72.34 C ATOM 255 O SER A 113 0.775 -8.903 5.072 1.00 41.02 O ATOM 256 CB SER A 113 2.598 -7.500 6.931 1.00 14.10 C ATOM 257 OG SER A 113 3.678 -6.738 7.441 1.00 23.42 O ATOM 0 H SER A 113 0.244 -6.301 5.315 1.00 30.54 H new ATOM 0 HA SER A 113 3.072 -6.587 5.044 1.00 33.12 H new ATOM 0 HB2 SER A 113 1.743 -7.420 7.602 1.00 14.10 H new ATOM 0 HB3 SER A 113 2.877 -8.553 6.895 1.00 14.10 H new ATOM 0 HG SER A 113 3.564 -5.798 7.186 1.00 23.42 H new ATOM 263 N CYS A 114 2.377 -8.430 3.564 1.00 13.32 N ATOM 264 CA CYS A 114 2.018 -9.527 2.675 1.00 70.45 C ATOM 265 C CYS A 114 2.121 -10.868 3.396 1.00 62.21 C ATOM 266 O CYS A 114 2.331 -10.918 4.608 1.00 24.30 O ATOM 267 CB CYS A 114 2.923 -9.529 1.441 1.00 1.50 C ATOM 268 SG CYS A 114 2.711 -8.076 0.362 1.00 62.20 S ATOM 0 H CYS A 114 3.161 -7.864 3.240 1.00 13.32 H new ATOM 0 HA CYS A 114 0.985 -9.382 2.360 1.00 70.45 H new ATOM 0 HB2 CYS A 114 3.962 -9.579 1.766 1.00 1.50 H new ATOM 0 HB3 CYS A 114 2.727 -10.431 0.861 1.00 1.50 H new ATOM 273 N TYR A 115 1.972 -11.952 2.642 1.00 1.14 N ATOM 274 CA TYR A 115 2.046 -13.293 3.209 1.00 23.14 C ATOM 275 C TYR A 115 2.947 -14.192 2.367 1.00 13.41 C ATOM 276 O TYR A 115 2.653 -14.470 1.204 1.00 22.31 O ATOM 277 CB TYR A 115 0.648 -13.905 3.311 1.00 51.33 C ATOM 278 CG TYR A 115 0.644 -15.323 3.834 1.00 31.14 C ATOM 279 CD1 TYR A 115 0.897 -16.397 2.990 1.00 51.03 C ATOM 280 CD2 TYR A 115 0.386 -15.590 5.173 1.00 1.43 C ATOM 281 CE1 TYR A 115 0.894 -17.695 3.463 1.00 14.35 C ATOM 282 CE2 TYR A 115 0.382 -16.884 5.656 1.00 2.11 C ATOM 283 CZ TYR A 115 0.636 -17.933 4.797 1.00 3.04 C ATOM 284 OH TYR A 115 0.632 -19.224 5.274 1.00 11.22 O ATOM 0 H TYR A 115 1.799 -11.928 1.637 1.00 1.14 H new ATOM 0 HA TYR A 115 2.474 -13.214 4.208 1.00 23.14 H new ATOM 0 HB2 TYR A 115 0.036 -13.284 3.965 1.00 51.33 H new ATOM 0 HB3 TYR A 115 0.181 -13.889 2.326 1.00 51.33 H new ATOM 0 HD1 TYR A 115 1.100 -16.214 1.945 1.00 51.03 H new ATOM 0 HD2 TYR A 115 0.185 -14.771 5.848 1.00 1.43 H new ATOM 0 HE1 TYR A 115 1.092 -18.518 2.793 1.00 14.35 H new ATOM 0 HE2 TYR A 115 0.181 -17.073 6.700 1.00 2.11 H new ATOM 0 HH TYR A 115 0.435 -19.217 6.234 1.00 11.22 H new ATOM 294 N CYS A 116 4.045 -14.643 2.963 1.00 2.12 N ATOM 295 CA CYS A 116 4.990 -15.510 2.271 1.00 64.34 C ATOM 296 C CYS A 116 4.413 -16.912 2.093 1.00 40.54 C ATOM 297 O CYS A 116 4.088 -17.589 3.068 1.00 4.20 O ATOM 298 CB CYS A 116 6.308 -15.584 3.044 1.00 22.34 C ATOM 299 SG CYS A 116 7.051 -13.960 3.404 1.00 24.42 S ATOM 0 H CYS A 116 4.302 -14.422 3.925 1.00 2.12 H new ATOM 0 HA CYS A 116 5.178 -15.085 1.285 1.00 64.34 H new ATOM 0 HB2 CYS A 116 6.137 -16.110 3.983 1.00 22.34 H new ATOM 0 HB3 CYS A 116 7.020 -16.178 2.471 1.00 22.34 H new ATOM 304 N ARG A 117 4.288 -17.339 0.841 1.00 64.45 N ATOM 305 CA ARG A 117 3.750 -18.659 0.534 1.00 13.01 C ATOM 306 C ARG A 117 4.861 -19.615 0.111 1.00 60.12 C ATOM 307 O ARG A 117 4.781 -20.820 0.349 1.00 65.41 O ATOM 308 CB ARG A 117 2.699 -18.560 -0.573 1.00 14.31 C ATOM 309 CG ARG A 117 2.633 -17.190 -1.229 1.00 71.44 C ATOM 310 CD ARG A 117 3.733 -17.016 -2.265 1.00 1.45 C ATOM 311 NE ARG A 117 3.306 -17.441 -3.595 1.00 30.54 N ATOM 312 CZ ARG A 117 2.406 -16.788 -4.322 1.00 25.42 C ATOM 313 NH1 ARG A 117 1.843 -15.685 -3.850 1.00 54.13 N ATOM 314 NH2 ARG A 117 2.070 -17.239 -5.524 1.00 13.43 N ATOM 0 H ARG A 117 4.552 -16.790 0.023 1.00 64.45 H new ATOM 0 HA ARG A 117 3.282 -19.051 1.437 1.00 13.01 H new ATOM 0 HB2 ARG A 117 2.915 -19.309 -1.335 1.00 14.31 H new ATOM 0 HB3 ARG A 117 1.721 -18.802 -0.157 1.00 14.31 H new ATOM 0 HG2 ARG A 117 1.660 -17.059 -1.703 1.00 71.44 H new ATOM 0 HG3 ARG A 117 2.723 -16.416 -0.467 1.00 71.44 H new ATOM 0 HD2 ARG A 117 4.036 -15.970 -2.299 1.00 1.45 H new ATOM 0 HD3 ARG A 117 4.608 -17.592 -1.964 1.00 1.45 H new ATOM 0 HE ARG A 117 3.722 -18.286 -3.988 1.00 30.54 H new ATOM 0 HH11 ARG A 117 2.100 -15.336 -2.927 1.00 54.13 H new ATOM 0 HH12 ARG A 117 1.152 -15.185 -4.410 1.00 54.13 H new ATOM 0 HH21 ARG A 117 2.503 -18.087 -5.890 1.00 13.43 H new ATOM 0 HH22 ARG A 117 1.379 -16.738 -6.082 1.00 13.43 H new ATOM 328 N PHE A 118 5.896 -19.069 -0.519 1.00 23.14 N ATOM 329 CA PHE A 118 7.023 -19.873 -0.977 1.00 22.33 C ATOM 330 C PHE A 118 6.753 -20.447 -2.365 1.00 24.04 C ATOM 331 O PHE A 118 7.666 -20.587 -3.179 1.00 21.21 O ATOM 332 CB PHE A 118 7.302 -21.008 0.011 1.00 4.12 C ATOM 333 CG PHE A 118 8.748 -21.410 0.070 1.00 44.35 C ATOM 334 CD1 PHE A 118 9.693 -20.567 0.633 1.00 21.10 C ATOM 335 CD2 PHE A 118 9.163 -22.630 -0.439 1.00 21.24 C ATOM 336 CE1 PHE A 118 11.024 -20.934 0.687 1.00 24.12 C ATOM 337 CE2 PHE A 118 10.493 -23.003 -0.387 1.00 2.12 C ATOM 338 CZ PHE A 118 11.425 -22.154 0.178 1.00 72.02 C ATOM 0 H PHE A 118 5.978 -18.073 -0.724 1.00 23.14 H new ATOM 0 HA PHE A 118 7.899 -19.227 -1.034 1.00 22.33 H new ATOM 0 HB2 PHE A 118 6.978 -20.701 1.005 1.00 4.12 H new ATOM 0 HB3 PHE A 118 6.703 -21.876 -0.266 1.00 4.12 H new ATOM 0 HD1 PHE A 118 9.386 -19.612 1.034 1.00 21.10 H new ATOM 0 HD2 PHE A 118 8.439 -23.298 -0.882 1.00 21.24 H new ATOM 0 HE1 PHE A 118 11.751 -20.267 1.127 1.00 24.12 H new ATOM 0 HE2 PHE A 118 10.803 -23.957 -0.788 1.00 2.12 H new ATOM 0 HZ PHE A 118 12.465 -22.443 0.222 1.00 72.02 H new ATOM 348 N PHE A 119 5.493 -20.778 -2.627 1.00 3.13 N ATOM 349 CA PHE A 119 5.102 -21.338 -3.915 1.00 62.10 C ATOM 350 C PHE A 119 5.758 -20.574 -5.062 1.00 35.12 C ATOM 351 O PHE A 119 6.175 -21.166 -6.057 1.00 45.12 O ATOM 352 CB PHE A 119 3.580 -21.304 -4.069 1.00 22.32 C ATOM 353 CG PHE A 119 3.032 -22.454 -4.865 1.00 25.44 C ATOM 354 CD1 PHE A 119 3.232 -23.760 -4.447 1.00 60.41 C ATOM 355 CD2 PHE A 119 2.318 -22.229 -6.031 1.00 24.55 C ATOM 356 CE1 PHE A 119 2.729 -24.821 -5.177 1.00 20.02 C ATOM 357 CE2 PHE A 119 1.813 -23.286 -6.764 1.00 53.01 C ATOM 358 CZ PHE A 119 2.019 -24.583 -6.337 1.00 63.35 C ATOM 0 H PHE A 119 4.725 -20.668 -1.964 1.00 3.13 H new ATOM 0 HA PHE A 119 5.441 -22.373 -3.951 1.00 62.10 H new ATOM 0 HB2 PHE A 119 3.123 -21.307 -3.080 1.00 22.32 H new ATOM 0 HB3 PHE A 119 3.292 -20.369 -4.551 1.00 22.32 H new ATOM 0 HD1 PHE A 119 3.787 -23.951 -3.541 1.00 60.41 H new ATOM 0 HD2 PHE A 119 2.154 -21.217 -6.371 1.00 24.55 H new ATOM 0 HE1 PHE A 119 2.891 -25.834 -4.840 1.00 20.02 H new ATOM 0 HE2 PHE A 119 1.257 -23.098 -7.671 1.00 53.01 H new ATOM 0 HZ PHE A 119 1.625 -25.410 -6.909 1.00 63.35 H new ATOM 368 N ARG A 120 5.843 -19.256 -4.914 1.00 72.14 N ATOM 369 CA ARG A 120 6.445 -18.410 -5.938 1.00 22.23 C ATOM 370 C ARG A 120 7.727 -17.763 -5.422 1.00 41.44 C ATOM 371 O ARG A 120 8.440 -17.092 -6.170 1.00 34.34 O ATOM 372 CB ARG A 120 5.458 -17.329 -6.382 1.00 60.31 C ATOM 373 CG ARG A 120 5.496 -16.078 -5.520 1.00 45.13 C ATOM 374 CD ARG A 120 6.336 -14.985 -6.163 1.00 13.42 C ATOM 375 NE ARG A 120 5.590 -13.738 -6.312 1.00 34.03 N ATOM 376 CZ ARG A 120 4.605 -13.571 -7.187 1.00 73.13 C ATOM 377 NH1 ARG A 120 4.249 -14.567 -7.988 1.00 1.53 N ATOM 378 NH2 ARG A 120 3.973 -12.407 -7.263 1.00 50.32 N ATOM 0 H ARG A 120 5.503 -18.751 -4.096 1.00 72.14 H new ATOM 0 HA ARG A 120 6.694 -19.038 -6.794 1.00 22.23 H new ATOM 0 HB2 ARG A 120 5.673 -17.055 -7.415 1.00 60.31 H new ATOM 0 HB3 ARG A 120 4.449 -17.741 -6.365 1.00 60.31 H new ATOM 0 HG2 ARG A 120 4.481 -15.713 -5.361 1.00 45.13 H new ATOM 0 HG3 ARG A 120 5.904 -16.323 -4.539 1.00 45.13 H new ATOM 0 HD2 ARG A 120 7.224 -14.806 -5.557 1.00 13.42 H new ATOM 0 HD3 ARG A 120 6.680 -15.321 -7.141 1.00 13.42 H new ATOM 0 HE ARG A 120 5.839 -12.952 -5.711 1.00 34.03 H new ATOM 0 HH11 ARG A 120 4.732 -15.464 -7.933 1.00 1.53 H new ATOM 0 HH12 ARG A 120 3.492 -14.436 -8.659 1.00 1.53 H new ATOM 0 HH21 ARG A 120 4.243 -11.639 -6.649 1.00 50.32 H new ATOM 0 HH22 ARG A 120 3.217 -12.280 -7.936 1.00 50.32 H new ATOM 392 N SER A 121 8.014 -17.967 -4.141 1.00 33.43 N ATOM 393 CA SER A 121 9.207 -17.400 -3.524 1.00 61.12 C ATOM 394 C SER A 121 9.018 -15.913 -3.243 1.00 4.42 C ATOM 395 O SER A 121 9.807 -15.080 -3.690 1.00 74.23 O ATOM 396 CB SER A 121 10.423 -17.609 -4.429 1.00 31.40 C ATOM 397 OG SER A 121 10.315 -18.821 -5.156 1.00 23.23 O ATOM 0 H SER A 121 7.436 -18.521 -3.509 1.00 33.43 H new ATOM 0 HA SER A 121 9.375 -17.913 -2.577 1.00 61.12 H new ATOM 0 HB2 SER A 121 10.513 -16.772 -5.122 1.00 31.40 H new ATOM 0 HB3 SER A 121 11.331 -17.622 -3.826 1.00 31.40 H new ATOM 0 HG SER A 121 11.103 -18.931 -5.728 1.00 23.23 H new ATOM 403 N ALA A 122 7.967 -15.586 -2.498 1.00 23.42 N ATOM 404 CA ALA A 122 7.675 -14.200 -2.154 1.00 71.43 C ATOM 405 C ALA A 122 6.456 -14.106 -1.243 1.00 74.04 C ATOM 406 O ALA A 122 5.869 -15.121 -0.866 1.00 64.24 O ATOM 407 CB ALA A 122 7.458 -13.378 -3.416 1.00 62.42 C ATOM 0 H ALA A 122 7.303 -16.263 -2.121 1.00 23.42 H new ATOM 0 HA ALA A 122 8.532 -13.797 -1.614 1.00 71.43 H new ATOM 0 HB1 ALA A 122 7.241 -12.345 -3.144 1.00 62.42 H new ATOM 0 HB2 ALA A 122 8.358 -13.410 -4.030 1.00 62.42 H new ATOM 0 HB3 ALA A 122 6.620 -13.789 -3.978 1.00 62.42 H new ATOM 413 N CYS A 123 6.079 -12.881 -0.892 1.00 32.20 N ATOM 414 CA CYS A 123 4.930 -12.654 -0.024 1.00 11.50 C ATOM 415 C CYS A 123 3.900 -11.759 -0.708 1.00 60.11 C ATOM 416 O CYS A 123 4.153 -10.579 -0.954 1.00 74.41 O ATOM 417 CB CYS A 123 5.378 -12.018 1.294 1.00 72.51 C ATOM 418 SG CYS A 123 6.919 -12.716 1.970 1.00 71.44 S ATOM 0 H CYS A 123 6.553 -12.030 -1.196 1.00 32.20 H new ATOM 0 HA CYS A 123 4.467 -13.619 0.184 1.00 11.50 H new ATOM 0 HB2 CYS A 123 5.513 -10.947 1.141 1.00 72.51 H new ATOM 0 HB3 CYS A 123 4.584 -12.137 2.031 1.00 72.51 H new ATOM 423 N TYR A 124 2.739 -12.329 -1.012 1.00 43.33 N ATOM 424 CA TYR A 124 1.672 -11.584 -1.670 1.00 33.52 C ATOM 425 C TYR A 124 0.815 -10.843 -0.648 1.00 4.20 C ATOM 426 O TYR A 124 0.592 -11.328 0.462 1.00 40.43 O ATOM 427 CB TYR A 124 0.797 -12.529 -2.496 1.00 34.05 C ATOM 428 CG TYR A 124 -0.071 -13.440 -1.656 1.00 40.52 C ATOM 429 CD1 TYR A 124 0.460 -14.570 -1.048 1.00 31.41 C ATOM 430 CD2 TYR A 124 -1.421 -13.170 -1.472 1.00 54.32 C ATOM 431 CE1 TYR A 124 -0.329 -15.406 -0.281 1.00 10.33 C ATOM 432 CE2 TYR A 124 -2.217 -13.998 -0.706 1.00 34.44 C ATOM 433 CZ TYR A 124 -1.667 -15.115 -0.112 1.00 62.21 C ATOM 434 OH TYR A 124 -2.457 -15.944 0.651 1.00 23.02 O ATOM 0 H TYR A 124 2.513 -13.304 -0.813 1.00 43.33 H new ATOM 0 HA TYR A 124 2.131 -10.850 -2.333 1.00 33.52 H new ATOM 0 HB2 TYR A 124 0.159 -11.938 -3.154 1.00 34.05 H new ATOM 0 HB3 TYR A 124 1.437 -13.138 -3.135 1.00 34.05 H new ATOM 0 HD1 TYR A 124 1.507 -14.799 -1.177 1.00 31.41 H new ATOM 0 HD2 TYR A 124 -1.856 -12.297 -1.936 1.00 54.32 H new ATOM 0 HE1 TYR A 124 0.099 -16.282 0.183 1.00 10.33 H new ATOM 0 HE2 TYR A 124 -3.265 -13.772 -0.573 1.00 34.44 H new ATOM 0 HH TYR A 124 -3.373 -15.597 0.670 1.00 23.02 H new ATOM 444 N CYS A 125 0.338 -9.663 -1.031 1.00 34.41 N ATOM 445 CA CYS A 125 -0.495 -8.853 -0.150 1.00 44.55 C ATOM 446 C CYS A 125 -1.853 -9.511 0.073 1.00 61.20 C ATOM 447 O CYS A 125 -2.833 -9.179 -0.595 1.00 24.34 O ATOM 448 CB CYS A 125 -0.685 -7.454 -0.740 1.00 2.52 C ATOM 449 SG CYS A 125 0.410 -6.188 -0.019 1.00 72.14 S ATOM 0 H CYS A 125 0.514 -9.247 -1.945 1.00 34.41 H new ATOM 0 HA CYS A 125 0.010 -8.770 0.812 1.00 44.55 H new ATOM 0 HB2 CYS A 125 -0.513 -7.498 -1.815 1.00 2.52 H new ATOM 0 HB3 CYS A 125 -1.721 -7.148 -0.595 1.00 2.52 H new ATOM 454 N ARG A 126 -1.903 -10.446 1.016 1.00 1.14 N ATOM 455 CA ARG A 126 -3.140 -11.152 1.328 1.00 41.14 C ATOM 456 C ARG A 126 -4.245 -10.171 1.709 1.00 43.12 C ATOM 457 O ARG A 126 -4.051 -8.956 1.668 1.00 30.34 O ATOM 458 CB ARG A 126 -2.911 -12.147 2.467 1.00 75.12 C ATOM 459 CG ARG A 126 -2.098 -11.579 3.618 1.00 42.21 C ATOM 460 CD ARG A 126 -2.432 -12.270 4.931 1.00 41.42 C ATOM 461 NE ARG A 126 -1.297 -12.277 5.850 1.00 62.44 N ATOM 462 CZ ARG A 126 -1.414 -12.457 7.161 1.00 43.14 C ATOM 463 NH1 ARG A 126 -2.609 -12.643 7.704 1.00 41.24 N ATOM 464 NH2 ARG A 126 -0.333 -12.451 7.931 1.00 35.12 N ATOM 0 H ARG A 126 -1.101 -10.732 1.577 1.00 1.14 H new ATOM 0 HA ARG A 126 -3.453 -11.696 0.437 1.00 41.14 H new ATOM 0 HB2 ARG A 126 -3.877 -12.481 2.846 1.00 75.12 H new ATOM 0 HB3 ARG A 126 -2.402 -13.026 2.073 1.00 75.12 H new ATOM 0 HG2 ARG A 126 -1.035 -11.694 3.405 1.00 42.21 H new ATOM 0 HG3 ARG A 126 -2.291 -10.510 3.709 1.00 42.21 H new ATOM 0 HD2 ARG A 126 -3.276 -11.766 5.401 1.00 41.42 H new ATOM 0 HD3 ARG A 126 -2.744 -13.295 4.732 1.00 41.42 H new ATOM 0 HE ARG A 126 -0.363 -12.136 5.464 1.00 62.44 H new ATOM 0 HH11 ARG A 126 -3.442 -12.648 7.115 1.00 41.24 H new ATOM 0 HH12 ARG A 126 -2.696 -12.781 8.711 1.00 41.24 H new ATOM 0 HH21 ARG A 126 0.588 -12.308 7.516 1.00 35.12 H new ATOM 0 HH22 ARG A 126 -0.423 -12.589 8.938 1.00 35.12 H new TER 478 ARG A 126