USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 13:sc= 0.276! USER MOD Single : A 14 LYS NZ :NH3+ -117:sc= -0.016 (180deg=-2.42!) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.727 K(o=-0.73,f=-2.8!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.389 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0334) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.019 -4.214 -1.327 1.00 4.15 N ATOM 2 CA ALA A 1 2.665 -3.240 -2.198 1.00 13.03 C ATOM 3 C ALA A 1 1.785 -2.907 -3.398 1.00 15.33 C ATOM 4 O ALA A 1 1.430 -3.787 -4.181 1.00 71.01 O ATOM 5 CB ALA A 1 4.018 -3.761 -2.661 1.00 54.21 C ATOM 0 H1 ALA A 1 2.640 -4.422 -0.519 1.00 4.15 H new ATOM 0 H2 ALA A 1 1.118 -3.826 -0.981 1.00 4.15 H new ATOM 0 H3 ALA A 1 1.838 -5.089 -1.859 1.00 4.15 H new ATOM 0 HA ALA A 1 2.817 -2.324 -1.627 1.00 13.03 H new ATOM 0 HB1 ALA A 1 4.489 -3.023 -3.311 1.00 54.21 H new ATOM 0 HB2 ALA A 1 4.655 -3.941 -1.795 1.00 54.21 H new ATOM 0 HB3 ALA A 1 3.881 -4.693 -3.210 1.00 54.21 H new ATOM 11 N GLU A 2 1.438 -1.631 -3.535 1.00 12.31 N ATOM 12 CA GLU A 2 0.597 -1.185 -4.641 1.00 64.24 C ATOM 13 C GLU A 2 1.404 -1.084 -5.932 1.00 4.31 C ATOM 14 O GLU A 2 2.630 -1.203 -5.922 1.00 50.23 O ATOM 15 CB GLU A 2 -0.034 0.170 -4.314 1.00 62.52 C ATOM 16 CG GLU A 2 -1.238 0.075 -3.391 1.00 62.11 C ATOM 17 CD GLU A 2 -2.191 1.243 -3.552 1.00 54.44 C ATOM 18 OE1 GLU A 2 -3.010 1.215 -4.494 1.00 41.33 O ATOM 19 OE2 GLU A 2 -2.117 2.185 -2.735 1.00 2.44 O1- ATOM 0 H GLU A 2 1.725 -0.889 -2.896 1.00 12.31 H new ATOM 0 HA GLU A 2 -0.193 -1.922 -4.784 1.00 64.24 H new ATOM 0 HB2 GLU A 2 0.718 0.809 -3.851 1.00 62.52 H new ATOM 0 HB3 GLU A 2 -0.336 0.654 -5.243 1.00 62.52 H new ATOM 0 HG2 GLU A 2 -1.771 -0.854 -3.591 1.00 62.11 H new ATOM 0 HG3 GLU A 2 -0.896 0.030 -2.357 1.00 62.11 H new ATOM 26 N CYS A 3 0.709 -0.865 -7.042 1.00 61.23 N ATOM 27 CA CYS A 3 1.358 -0.750 -8.342 1.00 22.43 C ATOM 28 C CYS A 3 0.928 0.530 -9.054 1.00 63.23 C ATOM 29 O CYS A 3 0.173 1.334 -8.506 1.00 44.34 O ATOM 30 CB CYS A 3 1.027 -1.965 -9.211 1.00 2.21 C ATOM 31 SG CYS A 3 -0.748 -2.371 -9.277 1.00 13.44 S ATOM 0 H CYS A 3 -0.306 -0.763 -7.067 1.00 61.23 H new ATOM 0 HA CYS A 3 2.435 -0.711 -8.179 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.385 -1.782 -10.224 1.00 2.21 H new ATOM 0 HB3 CYS A 3 1.573 -2.829 -8.832 1.00 2.21 H new ATOM 36 N LYS A 4 1.412 0.712 -10.277 1.00 33.14 N ATOM 37 CA LYS A 4 1.078 1.891 -11.066 1.00 53.23 C ATOM 38 C LYS A 4 0.291 1.507 -12.314 1.00 25.51 C ATOM 39 O LYS A 4 0.653 0.569 -13.023 1.00 45.22 O ATOM 40 CB LYS A 4 2.351 2.642 -11.463 1.00 43.13 C ATOM 41 CG LYS A 4 3.184 3.098 -10.278 1.00 3.24 C ATOM 42 CD LYS A 4 4.156 4.199 -10.670 1.00 63.21 C ATOM 43 CE LYS A 4 4.531 5.062 -9.475 1.00 34.12 C ATOM 44 NZ LYS A 4 5.328 4.303 -8.471 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.038 0.056 -10.744 1.00 33.14 H new ATOM 0 HA LYS A 4 0.455 2.543 -10.453 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.960 1.998 -12.098 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.078 3.512 -12.060 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.526 3.457 -9.486 1.00 3.24 H new ATOM 0 HG3 LYS A 4 3.737 2.250 -9.873 1.00 3.24 H new ATOM 0 HD2 LYS A 4 5.056 3.756 -11.097 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.709 4.822 -11.444 1.00 63.21 H new ATOM 0 HE2 LYS A 4 5.103 5.925 -9.816 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.625 5.445 -9.005 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 5.564 4.926 -7.672 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 4.773 3.494 -8.127 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 6.205 3.959 -8.912 1.00 21.42 H new ATOM 58 N GLY A 5 -0.787 2.239 -12.578 1.00 3.21 N ATOM 59 CA GLY A 5 -1.607 1.959 -13.742 1.00 61.54 C ATOM 60 C GLY A 5 -1.102 2.658 -14.988 1.00 65.43 C ATOM 61 O GLY A 5 0.092 2.928 -15.118 1.00 52.03 O ATOM 0 H GLY A 5 -1.107 3.021 -12.006 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.630 0.883 -13.916 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.632 2.271 -13.544 1.00 61.54 H new ATOM 65 N PHE A 6 -2.013 2.953 -15.911 1.00 62.22 N ATOM 66 CA PHE A 6 -1.654 3.622 -17.154 1.00 61.31 C ATOM 67 C PHE A 6 -1.601 5.135 -16.962 1.00 73.20 C ATOM 68 O PHE A 6 -2.491 5.726 -16.351 1.00 75.54 O ATOM 69 CB PHE A 6 -2.657 3.272 -18.255 1.00 31.24 C ATOM 70 CG PHE A 6 -2.189 3.645 -19.634 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.419 2.767 -20.380 1.00 34.44 C ATOM 72 CD2 PHE A 6 -2.520 4.874 -20.183 1.00 21.12 C ATOM 73 CE1 PHE A 6 -0.987 3.109 -21.647 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.091 5.220 -21.450 1.00 15.33 C ATOM 75 CZ PHE A 6 -1.323 4.336 -22.183 1.00 32.40 C ATOM 0 H PHE A 6 -3.006 2.738 -15.820 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.664 3.276 -17.450 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.858 2.201 -18.225 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.600 3.779 -18.051 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -1.154 1.805 -19.967 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.120 5.569 -19.614 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.386 2.416 -22.218 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -2.356 6.180 -21.867 1.00 15.33 H new ATOM 0 HZ PHE A 6 -0.986 4.604 -23.173 1.00 32.40 H new ATOM 85 N GLY A 7 -0.550 5.757 -17.488 1.00 64.33 N ATOM 86 CA GLY A 7 -0.399 7.195 -17.363 1.00 23.01 C ATOM 87 C GLY A 7 0.313 7.595 -16.086 1.00 63.15 C ATOM 88 O GLY A 7 0.343 8.771 -15.724 1.00 11.01 O ATOM 0 H GLY A 7 0.200 5.290 -17.999 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.158 7.574 -18.220 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.383 7.664 -17.389 1.00 23.01 H new ATOM 92 N LYS A 8 0.886 6.613 -15.398 1.00 63.32 N ATOM 93 CA LYS A 8 1.601 6.866 -14.152 1.00 62.34 C ATOM 94 C LYS A 8 3.102 6.969 -14.398 1.00 2.34 C ATOM 95 O LYS A 8 3.667 6.202 -15.177 1.00 55.00 O ATOM 96 CB LYS A 8 1.313 5.755 -13.140 1.00 70.13 C ATOM 97 CG LYS A 8 -0.047 5.876 -12.475 1.00 33.03 C ATOM 98 CD LYS A 8 -0.003 6.817 -11.283 1.00 71.23 C ATOM 99 CE LYS A 8 -0.302 8.251 -11.694 1.00 4.43 C ATOM 100 NZ LYS A 8 -0.949 9.019 -10.595 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.869 5.634 -15.682 1.00 63.32 H new ATOM 0 HA LYS A 8 1.251 7.816 -13.748 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.377 4.791 -13.644 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.086 5.765 -12.372 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.776 6.239 -13.199 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.383 4.891 -12.150 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.727 6.493 -10.535 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.981 6.769 -10.816 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.624 8.746 -11.986 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.953 8.250 -12.568 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.137 9.991 -10.914 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.845 8.562 -10.333 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.318 9.042 -9.769 1.00 40.52 H new ATOM 114 N SER A 9 3.744 7.921 -13.727 1.00 71.51 N ATOM 115 CA SER A 9 5.180 8.124 -13.875 1.00 10.03 C ATOM 116 C SER A 9 5.961 7.125 -13.027 1.00 73.23 C ATOM 117 O SER A 9 5.737 7.006 -11.822 1.00 53.44 O ATOM 118 CB SER A 9 5.557 9.552 -13.476 1.00 64.14 C ATOM 119 OG SER A 9 5.581 9.700 -12.068 1.00 12.22 O ATOM 0 H SER A 9 3.292 8.563 -13.076 1.00 71.51 H new ATOM 0 HA SER A 9 5.438 7.965 -14.922 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.535 9.801 -13.887 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.842 10.253 -13.906 1.00 64.14 H new ATOM 0 HG SER A 9 5.558 8.816 -11.646 1.00 12.22 H new ATOM 125 N CYS A 10 6.878 6.406 -13.666 1.00 12.14 N ATOM 126 CA CYS A 10 7.692 5.415 -12.973 1.00 42.33 C ATOM 127 C CYS A 10 9.122 5.418 -13.507 1.00 22.01 C ATOM 128 O CYS A 10 9.420 6.058 -14.514 1.00 13.30 O ATOM 129 CB CYS A 10 7.081 4.022 -13.129 1.00 33.13 C ATOM 130 SG CYS A 10 7.198 3.343 -14.815 1.00 13.45 S ATOM 0 H CYS A 10 7.076 6.491 -14.663 1.00 12.14 H new ATOM 0 HA CYS A 10 7.716 5.676 -11.915 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.578 3.340 -12.439 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.032 4.063 -12.837 1.00 33.13 H new ATOM 135 N VAL A 11 10.004 4.695 -12.823 1.00 51.10 N ATOM 136 CA VAL A 11 11.402 4.612 -13.228 1.00 2.34 C ATOM 137 C VAL A 11 11.670 3.339 -14.024 1.00 74.32 C ATOM 138 O VAL A 11 11.257 2.243 -13.645 1.00 54.34 O ATOM 139 CB VAL A 11 12.343 4.649 -12.008 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.796 4.579 -12.453 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.090 5.899 -11.179 1.00 11.40 C ATOM 0 H VAL A 11 9.775 4.159 -11.986 1.00 51.10 H new ATOM 0 HA VAL A 11 11.601 5.479 -13.858 1.00 2.34 H new ATOM 0 HB VAL A 11 12.137 3.779 -11.384 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.446 4.606 -11.578 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.964 3.652 -13.001 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.020 5.428 -13.098 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.763 5.909 -10.322 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.268 6.783 -11.791 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.057 5.901 -10.830 1.00 11.40 H new ATOM 151 N PRO A 12 12.376 3.486 -15.155 1.00 12.45 N ATOM 152 CA PRO A 12 12.716 2.359 -16.027 1.00 74.11 C ATOM 153 C PRO A 12 13.738 1.422 -15.393 1.00 14.25 C ATOM 154 O PRO A 12 14.804 1.855 -14.956 1.00 33.30 O ATOM 155 CB PRO A 12 13.306 3.035 -17.267 1.00 41.03 C ATOM 156 CG PRO A 12 13.825 4.342 -16.774 1.00 13.22 C ATOM 157 CD PRO A 12 12.899 4.764 -15.667 1.00 33.30 C ATOM 0 HA PRO A 12 11.850 1.732 -16.238 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.102 2.433 -17.705 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.550 3.175 -18.039 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.848 4.244 -16.411 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.840 5.083 -17.574 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.426 5.322 -14.893 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.099 5.407 -16.035 1.00 33.30 H new ATOM 165 N GLY A 13 13.407 0.134 -15.348 1.00 24.02 N ATOM 166 CA GLY A 13 14.308 -0.843 -14.767 1.00 15.11 C ATOM 167 C GLY A 13 13.794 -1.394 -13.451 1.00 54.33 C ATOM 168 O GLY A 13 14.224 -2.458 -13.006 1.00 21.42 O ATOM 0 H GLY A 13 12.531 -0.249 -15.704 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.452 -1.664 -15.470 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.284 -0.384 -14.609 1.00 15.11 H new ATOM 172 N LYS A 14 12.872 -0.670 -12.828 1.00 21.14 N ATOM 173 CA LYS A 14 12.297 -1.092 -11.556 1.00 72.23 C ATOM 174 C LYS A 14 10.987 -1.842 -11.772 1.00 25.33 C ATOM 175 O LYS A 14 10.526 -1.989 -12.903 1.00 41.32 O ATOM 176 CB LYS A 14 12.060 0.121 -10.653 1.00 51.30 C ATOM 177 CG LYS A 14 13.261 0.487 -9.798 1.00 11.21 C ATOM 178 CD LYS A 14 13.368 1.991 -9.602 1.00 71.14 C ATOM 179 CE LYS A 14 12.160 2.543 -8.861 1.00 53.22 C ATOM 180 NZ LYS A 14 12.334 3.980 -8.510 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.506 0.213 -13.183 1.00 21.14 H new ATOM 0 HA LYS A 14 13.004 -1.765 -11.072 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.791 0.977 -11.272 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.210 -0.082 -10.002 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.181 -0.003 -8.827 1.00 11.21 H new ATOM 0 HG3 LYS A 14 14.171 0.115 -10.269 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.275 2.223 -9.044 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.456 2.480 -10.572 1.00 71.14 H new ATOM 0 HE2 LYS A 14 11.270 2.425 -9.479 1.00 53.22 H new ATOM 0 HE3 LYS A 14 11.996 1.964 -7.952 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 12.335 4.087 -7.476 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 13.237 4.324 -8.894 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 11.552 4.533 -8.915 1.00 42.43 H new ATOM 194 N ASN A 15 10.394 -2.313 -10.681 1.00 2.13 N ATOM 195 CA ASN A 15 9.136 -3.048 -10.751 1.00 41.14 C ATOM 196 C ASN A 15 8.034 -2.316 -9.990 1.00 31.31 C ATOM 197 O ASN A 15 7.644 -2.728 -8.899 1.00 24.33 O ATOM 198 CB ASN A 15 9.312 -4.458 -10.186 1.00 22.22 C ATOM 199 CG ASN A 15 9.952 -5.405 -11.182 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.976 -5.087 -11.787 1.00 74.41 O ATOM 201 ND2 ASN A 15 9.350 -6.576 -11.357 1.00 43.51 N ATOM 0 H ASN A 15 10.764 -2.199 -9.737 1.00 2.13 H new ATOM 0 HA ASN A 15 8.844 -3.118 -11.799 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.926 -4.412 -9.287 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.340 -4.851 -9.888 1.00 22.22 H new ATOM 0 HD21 ASN A 15 9.735 -7.254 -12.015 1.00 43.51 H new ATOM 0 HD22 ASN A 15 8.503 -6.797 -10.834 1.00 43.51 H new ATOM 208 N GLU A 16 7.540 -1.229 -10.575 1.00 31.14 N ATOM 209 CA GLU A 16 6.484 -0.441 -9.950 1.00 33.22 C ATOM 210 C GLU A 16 5.163 -0.612 -10.695 1.00 2.53 C ATOM 211 O GLU A 16 4.096 -0.667 -10.085 1.00 24.31 O ATOM 212 CB GLU A 16 6.875 1.039 -9.916 1.00 54.43 C ATOM 213 CG GLU A 16 8.192 1.304 -9.207 1.00 35.22 C ATOM 214 CD GLU A 16 8.016 1.549 -7.721 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.708 2.699 -7.341 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.187 0.592 -6.938 1.00 61.02 O ATOM 0 H GLU A 16 7.853 -0.875 -11.479 1.00 31.14 H new ATOM 0 HA GLU A 16 6.354 -0.800 -8.929 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.941 1.412 -10.938 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.085 1.604 -9.420 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.857 0.453 -9.355 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.676 2.170 -9.659 1.00 35.22 H new ATOM 223 N CYS A 17 5.245 -0.695 -12.019 1.00 22.13 N ATOM 224 CA CYS A 17 4.058 -0.860 -12.849 1.00 65.30 C ATOM 225 C CYS A 17 3.254 -2.082 -12.414 1.00 52.41 C ATOM 226 O CYS A 17 3.781 -2.986 -11.766 1.00 25.35 O ATOM 227 CB CYS A 17 4.454 -0.994 -14.321 1.00 73.32 C ATOM 228 SG CYS A 17 4.668 0.598 -15.181 1.00 31.12 S ATOM 0 H CYS A 17 6.121 -0.651 -12.540 1.00 22.13 H new ATOM 0 HA CYS A 17 3.434 0.025 -12.726 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.385 -1.558 -14.386 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.692 -1.576 -14.840 1.00 73.32 H new ATOM 233 N CYS A 18 1.976 -2.102 -12.776 1.00 1.10 N ATOM 234 CA CYS A 18 1.098 -3.212 -12.424 1.00 24.32 C ATOM 235 C CYS A 18 1.281 -4.378 -13.391 1.00 74.24 C ATOM 236 O CYS A 18 2.167 -4.356 -14.246 1.00 50.02 O ATOM 237 CB CYS A 18 -0.362 -2.756 -12.428 1.00 4.33 C ATOM 238 SG CYS A 18 -1.311 -3.287 -10.966 1.00 62.41 S ATOM 0 H CYS A 18 1.525 -1.362 -13.313 1.00 1.10 H new ATOM 0 HA CYS A 18 1.363 -3.549 -11.422 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.392 -1.668 -12.492 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.849 -3.141 -13.324 1.00 4.33 H new ATOM 243 N SER A 19 0.437 -5.395 -13.250 1.00 52.22 N ATOM 244 CA SER A 19 0.507 -6.572 -14.109 1.00 35.43 C ATOM 245 C SER A 19 -0.028 -6.260 -15.502 1.00 3.11 C ATOM 246 O SER A 19 -1.124 -5.722 -15.653 1.00 4.44 O ATOM 247 CB SER A 19 -0.285 -7.727 -13.492 1.00 63.32 C ATOM 248 OG SER A 19 -0.874 -8.534 -14.496 1.00 13.21 O ATOM 0 H SER A 19 -0.303 -5.428 -12.549 1.00 52.22 H new ATOM 0 HA SER A 19 1.553 -6.865 -14.198 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.375 -8.335 -12.873 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.061 -7.331 -12.837 1.00 63.32 H new ATOM 0 HG SER A 19 -1.373 -9.266 -14.077 1.00 13.21 H new ATOM 254 N GLY A 20 0.756 -6.603 -16.521 1.00 63.03 N ATOM 255 CA GLY A 20 0.344 -6.353 -17.890 1.00 1.04 C ATOM 256 C GLY A 20 0.960 -5.089 -18.459 1.00 23.32 C ATOM 257 O GLY A 20 1.020 -4.913 -19.676 1.00 54.53 O ATOM 0 H GLY A 20 1.668 -7.049 -16.422 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.626 -7.203 -18.512 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.742 -6.274 -17.931 1.00 1.04 H new ATOM 261 N TYR A 21 1.419 -4.209 -17.577 1.00 2.43 N ATOM 262 CA TYR A 21 2.030 -2.953 -17.998 1.00 63.12 C ATOM 263 C TYR A 21 3.549 -3.081 -18.060 1.00 34.51 C ATOM 264 O TYR A 21 4.119 -4.070 -17.602 1.00 50.42 O ATOM 265 CB TYR A 21 1.641 -1.826 -17.040 1.00 24.11 C ATOM 266 CG TYR A 21 0.158 -1.533 -17.020 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.520 -1.197 -18.187 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.567 -1.590 -15.836 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.875 -0.928 -18.174 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.923 -1.325 -15.815 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.571 -0.994 -16.985 1.00 31.10 C ATOM 272 OH TYR A 21 -3.921 -0.726 -16.968 1.00 64.51 O ATOM 0 H TYR A 21 1.380 -4.341 -16.566 1.00 2.43 H new ATOM 0 HA TYR A 21 1.662 -2.716 -18.996 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.964 -2.089 -16.033 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.178 -0.920 -17.321 1.00 24.11 H new ATOM 0 HD1 TYR A 21 0.022 -1.145 -19.120 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.062 -1.846 -14.916 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.386 -0.668 -19.089 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.472 -1.377 -14.886 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.261 -0.817 -16.053 1.00 64.51 H new ATOM 282 N ALA A 22 4.198 -2.071 -18.631 1.00 74.33 N ATOM 283 CA ALA A 22 5.650 -2.067 -18.751 1.00 10.41 C ATOM 284 C ALA A 22 6.211 -0.658 -18.595 1.00 43.31 C ATOM 285 O ALA A 22 5.683 0.298 -19.165 1.00 4.42 O ATOM 286 CB ALA A 22 6.070 -2.659 -20.089 1.00 64.02 C ATOM 0 H ALA A 22 3.740 -1.245 -19.018 1.00 74.33 H new ATOM 0 HA ALA A 22 6.058 -2.682 -17.949 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.157 -2.650 -20.166 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.710 -3.685 -20.162 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.644 -2.066 -20.899 1.00 64.02 H new ATOM 292 N CYS A 23 7.282 -0.535 -17.819 1.00 60.50 N ATOM 293 CA CYS A 23 7.914 0.758 -17.586 1.00 72.21 C ATOM 294 C CYS A 23 8.692 1.213 -18.818 1.00 53.41 C ATOM 295 O CYS A 23 9.841 0.824 -19.018 1.00 72.41 O ATOM 296 CB CYS A 23 8.851 0.682 -16.379 1.00 23.42 C ATOM 297 SG CYS A 23 8.238 1.562 -14.906 1.00 21.13 S ATOM 0 H CYS A 23 7.731 -1.316 -17.340 1.00 60.50 H new ATOM 0 HA CYS A 23 7.129 1.486 -17.383 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.012 -0.365 -16.123 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.820 1.095 -16.658 1.00 23.42 H new ATOM 302 N ASN A 24 8.054 2.040 -19.641 1.00 74.20 N ATOM 303 CA ASN A 24 8.685 2.548 -20.853 1.00 11.20 C ATOM 304 C ASN A 24 9.703 3.635 -20.522 1.00 54.44 C ATOM 305 O ASN A 24 9.336 4.760 -20.180 1.00 54.43 O ATOM 306 CB ASN A 24 7.627 3.099 -21.812 1.00 4.14 C ATOM 307 CG ASN A 24 8.065 3.025 -23.261 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.019 2.323 -23.598 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.368 3.751 -24.128 1.00 52.45 N ATOM 0 H ASN A 24 7.101 2.372 -19.490 1.00 74.20 H new ATOM 0 HA ASN A 24 9.207 1.721 -21.335 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.700 2.539 -21.687 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.411 4.136 -21.553 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.616 3.741 -25.117 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.585 4.318 -23.804 1.00 52.45 H new ATOM 316 N SER A 25 10.982 3.293 -20.628 1.00 22.34 N ATOM 317 CA SER A 25 12.054 4.238 -20.337 1.00 71.40 C ATOM 318 C SER A 25 12.010 5.422 -21.299 1.00 32.32 C ATOM 319 O SER A 25 12.535 6.495 -21.003 1.00 53.43 O ATOM 320 CB SER A 25 13.414 3.543 -20.427 1.00 53.44 C ATOM 321 OG SER A 25 13.312 2.175 -20.074 1.00 75.14 O ATOM 0 H SER A 25 11.302 2.368 -20.914 1.00 22.34 H new ATOM 0 HA SER A 25 11.911 4.611 -19.323 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.805 3.632 -21.441 1.00 53.44 H new ATOM 0 HB3 SER A 25 14.124 4.040 -19.767 1.00 53.44 H new ATOM 0 HG SER A 25 14.194 1.753 -20.141 1.00 75.14 H new ATOM 327 N ARG A 26 11.381 5.216 -22.452 1.00 42.44 N ATOM 328 CA ARG A 26 11.269 6.265 -23.459 1.00 31.44 C ATOM 329 C ARG A 26 10.714 7.549 -22.847 1.00 13.21 C ATOM 330 O ARG A 26 11.351 8.601 -22.906 1.00 72.04 O ATOM 331 CB ARG A 26 10.370 5.805 -24.608 1.00 33.04 C ATOM 332 CG ARG A 26 10.543 6.618 -25.880 1.00 25.03 C ATOM 333 CD ARG A 26 11.940 6.456 -26.459 1.00 65.03 C ATOM 334 NE ARG A 26 12.036 6.996 -27.812 1.00 61.15 N ATOM 335 CZ ARG A 26 11.601 6.355 -28.892 1.00 53.50 C ATOM 336 NH1 ARG A 26 11.042 5.158 -28.777 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 11.725 6.912 -30.090 1.00 53.32 N ATOM 0 H ARG A 26 10.942 4.333 -22.712 1.00 42.44 H new ATOM 0 HA ARG A 26 12.267 6.469 -23.847 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.580 4.758 -24.825 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.329 5.862 -24.289 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.804 6.304 -26.617 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.355 7.671 -25.669 1.00 25.03 H new ATOM 0 HD2 ARG A 26 12.660 6.961 -25.815 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.208 5.399 -26.470 1.00 65.03 H new ATOM 0 HE ARG A 26 12.460 7.915 -27.935 1.00 61.15 H new ATOM 0 HH11 ARG A 26 10.945 4.727 -27.858 1.00 22.15 H new ATOM 0 HH12 ARG A 26 10.709 4.669 -29.608 1.00 22.15 H new ATOM 0 HH21 ARG A 26 12.154 7.833 -30.182 1.00 53.32 H new ATOM 0 HH22 ARG A 26 11.391 6.420 -30.918 1.00 53.32 H new ATOM 351 N ASP A 27 9.526 7.454 -22.262 1.00 25.21 N ATOM 352 CA ASP A 27 8.886 8.607 -21.639 1.00 72.01 C ATOM 353 C ASP A 27 8.840 8.449 -20.124 1.00 23.25 C ATOM 354 O ASP A 27 8.179 9.221 -19.428 1.00 32.34 O ATOM 355 CB ASP A 27 7.470 8.789 -22.189 1.00 50.12 C ATOM 356 CG ASP A 27 7.309 10.088 -22.954 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.278 11.156 -22.310 1.00 22.53 O ATOM 358 OD2 ASP A 27 7.212 10.035 -24.199 1.00 1.21 O1- ATOM 0 H ASP A 27 8.986 6.590 -22.206 1.00 25.21 H new ATOM 0 HA ASP A 27 9.476 9.492 -21.876 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.227 7.952 -22.844 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.757 8.765 -21.365 1.00 50.12 H new ATOM 363 N LYS A 28 9.547 7.446 -19.616 1.00 42.14 N ATOM 364 CA LYS A 28 9.588 7.186 -18.182 1.00 52.15 C ATOM 365 C LYS A 28 8.179 7.106 -17.603 1.00 40.13 C ATOM 366 O LYS A 28 7.828 7.859 -16.695 1.00 34.23 O ATOM 367 CB LYS A 28 10.383 8.282 -17.467 1.00 72.24 C ATOM 368 CG LYS A 28 11.888 8.106 -17.568 1.00 75.25 C ATOM 369 CD LYS A 28 12.585 9.422 -17.874 1.00 51.14 C ATOM 370 CE LYS A 28 14.035 9.205 -18.275 1.00 0.20 C ATOM 371 NZ LYS A 28 14.621 10.415 -18.915 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.100 6.799 -20.177 1.00 42.14 H new ATOM 0 HA LYS A 28 10.081 6.227 -18.026 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.110 9.250 -17.887 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.097 8.299 -16.415 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.271 7.699 -16.632 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.119 7.381 -18.349 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.057 9.936 -18.677 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.542 10.070 -16.999 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.620 8.941 -17.394 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.099 8.363 -18.964 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.610 10.226 -19.174 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.079 10.652 -19.770 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.584 11.213 -18.249 1.00 44.45 H new ATOM 385 N TRP A 29 7.379 6.188 -18.132 1.00 40.04 N ATOM 386 CA TRP A 29 6.009 6.008 -17.665 1.00 31.55 C ATOM 387 C TRP A 29 5.542 4.574 -17.888 1.00 40.33 C ATOM 388 O TRP A 29 6.300 3.731 -18.368 1.00 14.02 O ATOM 389 CB TRP A 29 5.072 6.980 -18.386 1.00 25.22 C ATOM 390 CG TRP A 29 4.819 6.611 -19.816 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.739 6.176 -20.726 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.561 6.646 -20.500 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.130 5.940 -21.935 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.794 6.219 -21.822 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.262 6.996 -20.124 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.775 6.134 -22.767 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.251 6.911 -21.063 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.512 6.483 -22.371 1.00 52.44 C ATOM 0 H TRP A 29 7.655 5.557 -18.884 1.00 40.04 H new ATOM 0 HA TRP A 29 5.985 6.216 -16.595 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.121 7.018 -17.855 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.500 7.982 -18.347 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.791 6.038 -20.525 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.597 5.610 -22.780 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.051 7.327 -19.118 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 2.974 5.805 -23.776 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.243 7.179 -20.783 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.700 6.427 -23.081 1.00 52.44 H new ATOM 409 N CYS A 30 4.289 4.303 -17.537 1.00 72.23 N ATOM 410 CA CYS A 30 3.721 2.970 -17.698 1.00 23.41 C ATOM 411 C CYS A 30 2.917 2.874 -18.991 1.00 52.25 C ATOM 412 O CYS A 30 2.364 3.866 -19.467 1.00 22.34 O ATOM 413 CB CYS A 30 2.828 2.627 -16.504 1.00 43.01 C ATOM 414 SG CYS A 30 3.738 2.356 -14.949 1.00 23.52 S ATOM 0 H CYS A 30 3.648 4.989 -17.139 1.00 72.23 H new ATOM 0 HA CYS A 30 4.543 2.255 -17.747 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.110 3.434 -16.357 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.255 1.730 -16.738 1.00 43.01 H new ATOM 419 N LYS A 31 2.856 1.673 -19.556 1.00 1.32 N ATOM 420 CA LYS A 31 2.120 1.444 -20.793 1.00 43.32 C ATOM 421 C LYS A 31 1.682 -0.012 -20.905 1.00 52.55 C ATOM 422 O LYS A 31 2.254 -0.894 -20.264 1.00 42.30 O ATOM 423 CB LYS A 31 2.980 1.823 -22.000 1.00 45.32 C ATOM 424 CG LYS A 31 4.346 1.159 -22.006 1.00 1.54 C ATOM 425 CD LYS A 31 5.011 1.261 -23.369 1.00 50.43 C ATOM 426 CE LYS A 31 4.626 0.095 -24.266 1.00 11.43 C ATOM 427 NZ LYS A 31 5.335 -1.158 -23.881 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.309 0.842 -19.176 1.00 1.32 H new ATOM 0 HA LYS A 31 1.229 2.072 -20.777 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.450 1.552 -22.913 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.111 2.905 -22.017 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.982 1.627 -21.254 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.243 0.110 -21.728 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.724 2.198 -23.846 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.094 1.285 -23.246 1.00 50.43 H new ATOM 0 HE2 LYS A 31 3.549 -0.065 -24.211 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.859 0.341 -25.302 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 5.180 -1.883 -24.611 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 6.354 -0.967 -23.793 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 4.967 -1.500 -22.970 1.00 64.43 H new ATOM 441 N VAL A 32 0.664 -0.259 -21.723 1.00 33.44 N ATOM 442 CA VAL A 32 0.151 -1.609 -21.920 1.00 33.42 C ATOM 443 C VAL A 32 1.103 -2.439 -22.774 1.00 4.24 C ATOM 444 O VAL A 32 1.355 -2.115 -23.935 1.00 3.11 O ATOM 445 CB VAL A 32 -1.236 -1.590 -22.589 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.823 -2.993 -22.642 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.169 -0.641 -21.854 1.00 2.35 C ATOM 0 H VAL A 32 0.178 0.459 -22.260 1.00 33.44 H new ATOM 0 HA VAL A 32 0.064 -2.062 -20.932 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.122 -1.231 -23.612 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.803 -2.960 -23.118 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.162 -3.642 -23.217 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.925 -3.383 -21.629 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.144 -0.640 -22.341 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.279 -0.968 -20.820 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.753 0.366 -21.874 1.00 2.35 H new ATOM 457 N LEU A 33 1.629 -3.511 -22.191 1.00 44.22 N ATOM 458 CA LEU A 33 2.554 -4.389 -22.898 1.00 42.51 C ATOM 459 C LEU A 33 1.955 -4.862 -24.219 1.00 75.04 C ATOM 460 O LEU A 33 0.753 -5.111 -24.314 1.00 31.41 O ATOM 461 CB LEU A 33 2.910 -5.596 -22.028 1.00 4.12 C ATOM 462 CG LEU A 33 4.001 -5.369 -20.981 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.870 -6.373 -19.847 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.380 -5.461 -21.620 1.00 13.31 C ATOM 0 H LEU A 33 1.431 -3.793 -21.231 1.00 44.22 H new ATOM 0 HA LEU A 33 3.460 -3.822 -23.112 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.007 -5.929 -21.517 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.225 -6.410 -22.681 1.00 4.12 H new ATOM 0 HG LEU A 33 3.879 -4.368 -20.568 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.655 -6.196 -19.112 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.896 -6.260 -19.372 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.966 -7.384 -20.243 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.145 -5.297 -20.861 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.512 -6.449 -22.060 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.472 -4.703 -22.397 1.00 13.31 H new ATOM 476 N LEU A 34 2.801 -4.984 -25.236 1.00 63.50 N ATOM 477 CA LEU A 34 2.356 -5.429 -26.553 1.00 71.51 C ATOM 478 C LEU A 34 2.176 -6.944 -26.584 1.00 14.14 C ATOM 479 O LEU A 34 3.111 -7.696 -26.308 1.00 4.25 O ATOM 480 CB LEU A 34 3.360 -5.001 -27.624 1.00 61.35 C ATOM 481 CG LEU A 34 2.795 -4.795 -29.029 1.00 63.31 C ATOM 482 CD1 LEU A 34 2.226 -6.096 -29.572 1.00 5.34 C ATOM 483 CD2 LEU A 34 1.732 -3.707 -29.022 1.00 3.04 C ATOM 0 H LEU A 34 3.799 -4.781 -25.174 1.00 63.50 H new ATOM 0 HA LEU A 34 1.393 -4.963 -26.760 1.00 71.51 H new ATOM 0 HB2 LEU A 34 3.829 -4.071 -27.303 1.00 61.35 H new ATOM 0 HB3 LEU A 34 4.147 -5.753 -27.677 1.00 61.35 H new ATOM 0 HG LEU A 34 3.607 -4.477 -29.683 1.00 63.31 H new ATOM 0 HD11 LEU A 34 1.828 -5.929 -30.573 1.00 5.34 H new ATOM 0 HD12 LEU A 34 3.014 -6.848 -29.615 1.00 5.34 H new ATOM 0 HD13 LEU A 34 1.427 -6.445 -28.918 1.00 5.34 H new ATOM 0 HD21 LEU A 34 1.341 -3.574 -30.031 1.00 3.04 H new ATOM 0 HD22 LEU A 34 0.921 -3.995 -28.353 1.00 3.04 H new ATOM 0 HD23 LEU A 34 2.172 -2.771 -28.677 1.00 3.04 H new TER 495 LEU A 34