USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 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 3 THR OG1 : rot 92:sc= 0.0891 USER MOD Single : A 16 HIS : no HD1:sc= -1.66 X(o=-1.7,f=-1.4) USER MOD Single : A 17 SER OG : rot 49:sc= 0.345 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.13 K(o=-1.1,f=-3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -70:sc= -1.48 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -0.702 -0.527 -2.168 1.00 50.02 N ATOM 13 CA CYS A 2 -1.631 -0.731 -3.273 1.00 40.22 C ATOM 14 C CYS A 2 -2.581 0.456 -3.411 1.00 63.43 C ATOM 15 O CYS A 2 -3.717 0.307 -3.861 1.00 74.03 O ATOM 16 CB CYS A 2 -2.432 -2.017 -3.063 1.00 23.40 C ATOM 17 SG CYS A 2 -1.404 -3.495 -2.781 1.00 72.12 S ATOM 0 HA CYS A 2 -1.050 -0.819 -4.191 1.00 40.22 H new ATOM 0 HB2 CYS A 2 -3.098 -1.883 -2.211 1.00 23.40 H new ATOM 0 HB3 CYS A 2 -3.062 -2.187 -3.936 1.00 23.40 H new ATOM 22 N THR A 3 -2.107 1.635 -3.021 1.00 24.31 N ATOM 23 CA THR A 3 -2.912 2.847 -3.100 1.00 34.41 C ATOM 24 C THR A 3 -2.038 4.093 -3.033 1.00 10.50 C ATOM 25 O THR A 3 -1.854 4.679 -1.965 1.00 62.43 O ATOM 26 CB THR A 3 -3.955 2.903 -1.967 1.00 63.12 C ATOM 27 OG1 THR A 3 -4.529 1.607 -1.765 1.00 73.02 O ATOM 28 CG2 THR A 3 -5.052 3.905 -2.291 1.00 54.02 C ATOM 0 H THR A 3 -1.169 1.776 -2.647 1.00 24.31 H new ATOM 0 HA THR A 3 -3.429 2.821 -4.059 1.00 34.41 H new ATOM 0 HB THR A 3 -3.451 3.222 -1.055 1.00 63.12 H new ATOM 0 HG1 THR A 3 -4.019 1.127 -1.079 1.00 73.02 H new ATOM 0 HG21 THR A 3 -5.777 3.927 -1.477 1.00 54.02 H new ATOM 0 HG22 THR A 3 -4.615 4.896 -2.415 1.00 54.02 H new ATOM 0 HG23 THR A 3 -5.552 3.611 -3.214 1.00 54.02 H new ATOM 36 N CYS A 4 -1.501 4.496 -4.180 1.00 15.41 N ATOM 37 CA CYS A 4 -0.646 5.675 -4.252 1.00 71.24 C ATOM 38 C CYS A 4 -1.447 6.946 -3.985 1.00 73.24 C ATOM 39 O CYS A 4 -1.943 7.585 -4.913 1.00 12.50 O ATOM 40 CB CYS A 4 0.025 5.760 -5.625 1.00 15.42 C ATOM 41 SG CYS A 4 1.823 5.475 -5.592 1.00 45.24 S ATOM 0 H CYS A 4 -1.643 4.023 -5.073 1.00 15.41 H new ATOM 0 HA CYS A 4 0.122 5.584 -3.484 1.00 71.24 H new ATOM 0 HB2 CYS A 4 -0.436 5.029 -6.289 1.00 15.42 H new ATOM 0 HB3 CYS A 4 -0.168 6.744 -6.052 1.00 15.42 H new ATOM 46 N ARG A 5 -1.569 7.305 -2.712 1.00 11.23 N ATOM 47 CA ARG A 5 -2.310 8.499 -2.322 1.00 74.42 C ATOM 48 C ARG A 5 -1.606 9.228 -1.182 1.00 33.14 C ATOM 49 O ARG A 5 -0.633 8.727 -0.619 1.00 5.01 O ATOM 50 CB ARG A 5 -3.734 8.127 -1.902 1.00 64.53 C ATOM 51 CG ARG A 5 -3.822 7.542 -0.502 1.00 13.31 C ATOM 52 CD ARG A 5 -5.110 6.757 -0.306 1.00 40.52 C ATOM 53 NE ARG A 5 -6.194 7.600 0.192 1.00 21.33 N ATOM 54 CZ ARG A 5 -7.402 7.139 0.497 1.00 22.15 C ATOM 55 NH1 ARG A 5 -7.678 5.850 0.356 1.00 34.12 N ATOM 56 NH2 ARG A 5 -8.336 7.968 0.946 1.00 61.04 N ATOM 0 H ARG A 5 -1.164 6.786 -1.932 1.00 11.23 H new ATOM 0 HA ARG A 5 -2.355 9.166 -3.183 1.00 74.42 H new ATOM 0 HB2 ARG A 5 -4.364 9.015 -1.956 1.00 64.53 H new ATOM 0 HB3 ARG A 5 -4.137 7.407 -2.614 1.00 64.53 H new ATOM 0 HG2 ARG A 5 -2.967 6.890 -0.325 1.00 13.31 H new ATOM 0 HG3 ARG A 5 -3.769 8.345 0.233 1.00 13.31 H new ATOM 0 HD2 ARG A 5 -5.407 6.306 -1.253 1.00 40.52 H new ATOM 0 HD3 ARG A 5 -4.934 5.941 0.395 1.00 40.52 H new ATOM 0 HE ARG A 5 -6.014 8.597 0.312 1.00 21.33 H new ATOM 0 HH11 ARG A 5 -6.962 5.210 0.013 1.00 34.12 H new ATOM 0 HH12 ARG A 5 -8.606 5.499 0.591 1.00 34.12 H new ATOM 0 HH21 ARG A 5 -8.127 8.960 1.057 1.00 61.04 H new ATOM 0 HH22 ARG A 5 -9.263 7.613 1.180 1.00 61.04 H new ATOM 70 N ARG A 6 -2.105 10.413 -0.847 1.00 14.14 N ATOM 71 CA ARG A 6 -1.523 11.212 0.225 1.00 33.11 C ATOM 72 C ARG A 6 -2.572 11.552 1.281 1.00 64.05 C ATOM 73 O ARG A 6 -3.518 12.292 1.014 1.00 61.12 O ATOM 74 CB ARG A 6 -0.917 12.498 -0.340 1.00 32.11 C ATOM 75 CG ARG A 6 -0.901 12.547 -1.859 1.00 10.41 C ATOM 76 CD ARG A 6 -0.022 13.678 -2.370 1.00 40.01 C ATOM 77 NE ARG A 6 -0.580 14.990 -2.055 1.00 51.44 N ATOM 78 CZ ARG A 6 0.020 16.136 -2.358 1.00 51.14 C ATOM 79 NH1 ARG A 6 1.191 16.131 -2.981 1.00 35.20 N ATOM 80 NH2 ARG A 6 -0.551 17.290 -2.039 1.00 53.41 N ATOM 0 H ARG A 6 -2.911 10.841 -1.302 1.00 14.14 H new ATOM 0 HA ARG A 6 -0.735 10.624 0.696 1.00 33.11 H new ATOM 0 HB2 ARG A 6 -1.481 13.351 0.037 1.00 32.11 H new ATOM 0 HB3 ARG A 6 0.103 12.602 0.029 1.00 32.11 H new ATOM 0 HG2 ARG A 6 -0.538 11.597 -2.251 1.00 10.41 H new ATOM 0 HG3 ARG A 6 -1.917 12.678 -2.231 1.00 10.41 H new ATOM 0 HD2 ARG A 6 0.972 13.592 -1.930 1.00 40.01 H new ATOM 0 HD3 ARG A 6 0.098 13.585 -3.449 1.00 40.01 H new ATOM 0 HE ARG A 6 -1.480 15.029 -1.576 1.00 51.44 H new ATOM 0 HH11 ARG A 6 1.633 15.246 -3.229 1.00 35.20 H new ATOM 0 HH12 ARG A 6 1.649 17.012 -3.212 1.00 35.20 H new ATOM 0 HH21 ARG A 6 -1.452 17.298 -1.560 1.00 53.41 H new ATOM 0 HH22 ARG A 6 -0.089 18.169 -2.272 1.00 53.41 H new ATOM 94 N ALA A 7 -2.396 11.006 2.479 1.00 23.33 N ATOM 95 CA ALA A 7 -3.325 11.252 3.575 1.00 40.21 C ATOM 96 C ALA A 7 -2.877 10.539 4.846 1.00 61.42 C ATOM 97 O ALA A 7 -2.346 9.429 4.792 1.00 51.34 O ATOM 98 CB ALA A 7 -4.728 10.811 3.186 1.00 32.31 C ATOM 0 H ALA A 7 -1.618 10.390 2.716 1.00 23.33 H new ATOM 0 HA ALA A 7 -3.335 12.323 3.776 1.00 40.21 H new ATOM 0 HB1 ALA A 7 -5.412 11.000 4.014 1.00 32.31 H new ATOM 0 HB2 ALA A 7 -5.055 11.370 2.310 1.00 32.31 H new ATOM 0 HB3 ALA A 7 -4.724 9.746 2.956 1.00 32.31 H new ATOM 104 N TRP A 8 -3.093 11.182 5.987 1.00 14.02 N ATOM 105 CA TRP A 8 -2.711 10.608 7.272 1.00 5.13 C ATOM 106 C TRP A 8 -3.411 9.274 7.503 1.00 70.41 C ATOM 107 O TRP A 8 -2.966 8.461 8.314 1.00 62.34 O ATOM 108 CB TRP A 8 -3.046 11.577 8.407 1.00 12.11 C ATOM 109 CG TRP A 8 -1.871 12.387 8.864 1.00 43.11 C ATOM 110 CD1 TRP A 8 -0.905 12.003 9.750 1.00 72.31 C ATOM 111 CD2 TRP A 8 -1.539 13.719 8.458 1.00 4.45 C ATOM 112 NE1 TRP A 8 0.007 13.016 9.920 1.00 63.12 N ATOM 113 CE2 TRP A 8 -0.358 14.080 9.138 1.00 73.41 C ATOM 114 CE3 TRP A 8 -2.122 14.642 7.586 1.00 1.43 C ATOM 115 CZ2 TRP A 8 0.246 15.323 8.972 1.00 60.23 C ATOM 116 CZ3 TRP A 8 -1.521 15.876 7.423 1.00 60.03 C ATOM 117 CH2 TRP A 8 -0.347 16.207 8.112 1.00 43.03 C ATOM 0 H TRP A 8 -3.531 12.101 6.049 1.00 14.02 H new ATOM 0 HA TRP A 8 -1.635 10.434 7.258 1.00 5.13 H new ATOM 0 HB2 TRP A 8 -3.837 12.251 8.078 1.00 12.11 H new ATOM 0 HB3 TRP A 8 -3.440 11.013 9.252 1.00 12.11 H new ATOM 0 HD1 TRP A 8 -0.864 11.044 10.244 1.00 72.31 H new ATOM 0 HE1 TRP A 8 0.824 12.982 10.530 1.00 63.12 H new ATOM 0 HE3 TRP A 8 -3.026 14.396 7.049 1.00 1.43 H new ATOM 0 HZ2 TRP A 8 1.150 15.581 9.503 1.00 60.23 H new ATOM 0 HZ3 TRP A 8 -1.964 16.598 6.753 1.00 60.03 H new ATOM 0 HH2 TRP A 8 0.099 17.179 7.961 1.00 43.03 H new ATOM 128 N ILE A 9 -4.508 9.054 6.786 1.00 41.42 N ATOM 129 CA ILE A 9 -5.268 7.817 6.912 1.00 12.34 C ATOM 130 C ILE A 9 -5.237 7.018 5.614 1.00 33.22 C ATOM 131 O ILE A 9 -4.670 7.458 4.614 1.00 1.51 O ATOM 132 CB ILE A 9 -6.734 8.094 7.297 1.00 24.21 C ATOM 133 CG1 ILE A 9 -7.415 8.941 6.221 1.00 50.33 C ATOM 134 CG2 ILE A 9 -6.804 8.788 8.649 1.00 53.00 C ATOM 135 CD1 ILE A 9 -8.070 8.122 5.131 1.00 30.41 C ATOM 0 H ILE A 9 -4.890 9.717 6.112 1.00 41.42 H new ATOM 0 HA ILE A 9 -4.796 7.236 7.704 1.00 12.34 H new ATOM 0 HB ILE A 9 -7.261 7.143 7.371 1.00 24.21 H new ATOM 0 HG12 ILE A 9 -8.168 9.574 6.691 1.00 50.33 H new ATOM 0 HG13 ILE A 9 -6.677 9.605 5.771 1.00 50.33 H new ATOM 0 HG21 ILE A 9 -7.846 8.977 8.907 1.00 53.00 H new ATOM 0 HG22 ILE A 9 -6.352 8.151 9.409 1.00 53.00 H new ATOM 0 HG23 ILE A 9 -6.265 9.734 8.601 1.00 53.00 H new ATOM 0 HD11 ILE A 9 -8.533 8.789 4.403 1.00 30.41 H new ATOM 0 HD12 ILE A 9 -7.318 7.509 4.635 1.00 30.41 H new ATOM 0 HD13 ILE A 9 -8.832 7.477 5.569 1.00 30.41 H new ATOM 147 N CYS A 10 -5.853 5.840 5.636 1.00 2.41 N ATOM 148 CA CYS A 10 -5.898 4.979 4.461 1.00 20.52 C ATOM 149 C CYS A 10 -7.324 4.509 4.185 1.00 5.04 C ATOM 150 O CYS A 10 -8.278 5.002 4.787 1.00 43.30 O ATOM 151 CB CYS A 10 -4.980 3.770 4.654 1.00 44.14 C ATOM 152 SG CYS A 10 -3.318 4.190 5.271 1.00 62.14 S ATOM 0 H CYS A 10 -6.328 5.461 6.455 1.00 2.41 H new ATOM 0 HA CYS A 10 -5.552 5.557 3.604 1.00 20.52 H new ATOM 0 HB2 CYS A 10 -5.451 3.077 5.352 1.00 44.14 H new ATOM 0 HB3 CYS A 10 -4.881 3.247 3.703 1.00 44.14 H new ATOM 157 N ARG A 11 -7.460 3.553 3.272 1.00 25.04 N ATOM 158 CA ARG A 11 -8.768 3.017 2.916 1.00 2.30 C ATOM 159 C ARG A 11 -9.504 2.513 4.154 1.00 53.23 C ATOM 160 O ARG A 11 -10.401 3.181 4.669 1.00 73.41 O ATOM 161 CB ARG A 11 -8.619 1.883 1.901 1.00 63.23 C ATOM 162 CG ARG A 11 -8.096 2.340 0.549 1.00 55.24 C ATOM 163 CD ARG A 11 -9.171 2.247 -0.524 1.00 5.21 C ATOM 164 NE ARG A 11 -10.289 3.148 -0.258 1.00 60.10 N ATOM 165 CZ ARG A 11 -11.413 3.152 -0.965 1.00 53.24 C ATOM 166 NH1 ARG A 11 -11.568 2.308 -1.976 1.00 21.11 N ATOM 167 NH2 ARG A 11 -12.386 4.002 -0.662 1.00 51.11 N ATOM 0 H ARG A 11 -6.680 3.134 2.765 1.00 25.04 H new ATOM 0 HA ARG A 11 -9.353 3.821 2.469 1.00 2.30 H new ATOM 0 HB2 ARG A 11 -7.943 1.130 2.307 1.00 63.23 H new ATOM 0 HB3 ARG A 11 -9.587 1.401 1.763 1.00 63.23 H new ATOM 0 HG2 ARG A 11 -7.742 3.368 0.623 1.00 55.24 H new ATOM 0 HG3 ARG A 11 -7.240 1.728 0.263 1.00 55.24 H new ATOM 0 HD2 ARG A 11 -8.736 2.486 -1.495 1.00 5.21 H new ATOM 0 HD3 ARG A 11 -9.537 1.222 -0.582 1.00 5.21 H new ATOM 0 HE ARG A 11 -10.202 3.810 0.513 1.00 60.10 H new ATOM 0 HH11 ARG A 11 -10.823 1.653 -2.213 1.00 21.11 H new ATOM 0 HH12 ARG A 11 -12.433 2.314 -2.517 1.00 21.11 H new ATOM 0 HH21 ARG A 11 -12.271 4.653 0.115 1.00 51.11 H new ATOM 0 HH22 ARG A 11 -13.249 4.004 -1.206 1.00 51.11 H new ATOM 181 N TRP A 12 -9.120 1.333 4.624 1.00 23.53 N ATOM 182 CA TRP A 12 -9.744 0.739 5.801 1.00 31.22 C ATOM 183 C TRP A 12 -9.124 -0.617 6.121 1.00 72.02 C ATOM 184 O TRP A 12 -9.086 -1.508 5.273 1.00 1.12 O ATOM 185 CB TRP A 12 -11.250 0.586 5.582 1.00 32.04 C ATOM 186 CG TRP A 12 -12.069 1.539 6.400 1.00 62.12 C ATOM 187 CD1 TRP A 12 -12.032 1.697 7.756 1.00 62.41 C ATOM 188 CD2 TRP A 12 -13.047 2.464 5.913 1.00 72.11 C ATOM 189 NE1 TRP A 12 -12.928 2.664 8.141 1.00 13.03 N ATOM 190 CE2 TRP A 12 -13.563 3.151 7.029 1.00 31.33 C ATOM 191 CE3 TRP A 12 -13.536 2.780 4.643 1.00 51.34 C ATOM 192 CZ2 TRP A 12 -14.543 4.132 6.911 1.00 14.32 C ATOM 193 CZ3 TRP A 12 -14.509 3.754 4.527 1.00 13.52 C ATOM 194 CH2 TRP A 12 -15.004 4.422 5.656 1.00 71.24 C ATOM 0 H TRP A 12 -8.379 0.768 4.209 1.00 23.53 H new ATOM 0 HA TRP A 12 -9.572 1.404 6.647 1.00 31.22 H new ATOM 0 HB2 TRP A 12 -11.474 0.739 4.526 1.00 32.04 H new ATOM 0 HB3 TRP A 12 -11.543 -0.435 5.825 1.00 32.04 H new ATOM 0 HD1 TRP A 12 -11.392 1.143 8.427 1.00 62.41 H new ATOM 0 HE1 TRP A 12 -13.094 2.970 9.100 1.00 13.03 H new ATOM 0 HE3 TRP A 12 -13.160 2.272 3.767 1.00 51.34 H new ATOM 0 HZ2 TRP A 12 -14.926 4.646 7.780 1.00 14.32 H new ATOM 0 HZ3 TRP A 12 -14.895 4.005 3.550 1.00 13.52 H new ATOM 0 HH2 TRP A 12 -15.764 5.180 5.533 1.00 71.24 H new ATOM 205 N GLY A 13 -8.639 -0.767 7.350 1.00 53.32 N ATOM 206 CA GLY A 13 -8.028 -2.018 7.759 1.00 43.52 C ATOM 207 C GLY A 13 -6.970 -2.492 6.782 1.00 20.23 C ATOM 208 O GLY A 13 -6.825 -3.692 6.551 1.00 45.15 O ATOM 0 H GLY A 13 -8.658 -0.044 8.070 1.00 53.32 H new ATOM 0 HA2 GLY A 13 -7.579 -1.895 8.745 1.00 43.52 H new ATOM 0 HA3 GLY A 13 -8.800 -2.782 7.854 1.00 43.52 H new ATOM 212 N GLU A 14 -6.231 -1.548 6.207 1.00 30.45 N ATOM 213 CA GLU A 14 -5.183 -1.878 5.248 1.00 12.24 C ATOM 214 C GLU A 14 -3.828 -1.990 5.941 1.00 42.45 C ATOM 215 O GLU A 14 -3.717 -1.782 7.149 1.00 40.31 O ATOM 216 CB GLU A 14 -5.119 -0.819 4.146 1.00 72.25 C ATOM 217 CG GLU A 14 -5.250 0.604 4.660 1.00 14.51 C ATOM 218 CD GLU A 14 -4.228 0.935 5.730 1.00 63.32 C ATOM 219 OE1 GLU A 14 -3.030 0.656 5.513 1.00 71.12 O ATOM 220 OE2 GLU A 14 -4.626 1.472 6.784 1.00 1.45 O ATOM 0 H GLU A 14 -6.339 -0.550 6.388 1.00 30.45 H new ATOM 0 HA GLU A 14 -5.424 -2.843 4.801 1.00 12.24 H new ATOM 0 HB2 GLU A 14 -4.173 -0.918 3.613 1.00 72.25 H new ATOM 0 HB3 GLU A 14 -5.913 -1.010 3.424 1.00 72.25 H new ATOM 0 HG2 GLU A 14 -5.137 1.299 3.828 1.00 14.51 H new ATOM 0 HG3 GLU A 14 -6.252 0.750 5.063 1.00 14.51 H new ATOM 227 N ARG A 15 -2.800 -2.320 5.166 1.00 42.04 N ATOM 228 CA ARG A 15 -1.452 -2.461 5.703 1.00 31.54 C ATOM 229 C ARG A 15 -0.522 -1.399 5.125 1.00 23.31 C ATOM 230 O ARG A 15 -0.922 -0.606 4.273 1.00 51.50 O ATOM 231 CB ARG A 15 -0.903 -3.856 5.399 1.00 24.34 C ATOM 232 CG ARG A 15 -1.165 -4.317 3.975 1.00 45.12 C ATOM 233 CD ARG A 15 -2.396 -5.206 3.894 1.00 25.12 C ATOM 234 NE ARG A 15 -2.167 -6.514 4.502 1.00 64.21 N ATOM 235 CZ ARG A 15 -1.467 -7.482 3.921 1.00 61.24 C ATOM 236 NH1 ARG A 15 -0.930 -7.290 2.724 1.00 53.25 N ATOM 237 NH2 ARG A 15 -1.302 -8.646 4.537 1.00 13.41 N ATOM 0 H ARG A 15 -2.875 -2.495 4.164 1.00 42.04 H new ATOM 0 HA ARG A 15 -1.502 -2.325 6.783 1.00 31.54 H new ATOM 0 HB2 ARG A 15 0.172 -3.862 5.582 1.00 24.34 H new ATOM 0 HB3 ARG A 15 -1.348 -4.571 6.091 1.00 24.34 H new ATOM 0 HG2 ARG A 15 -1.299 -3.449 3.329 1.00 45.12 H new ATOM 0 HG3 ARG A 15 -0.297 -4.861 3.602 1.00 45.12 H new ATOM 0 HD2 ARG A 15 -3.231 -4.715 4.394 1.00 25.12 H new ATOM 0 HD3 ARG A 15 -2.681 -5.336 2.850 1.00 25.12 H new ATOM 0 HE ARG A 15 -2.566 -6.694 5.423 1.00 64.21 H new ATOM 0 HH11 ARG A 15 -1.054 -6.397 2.247 1.00 53.25 H new ATOM 0 HH12 ARG A 15 -0.393 -8.035 2.280 1.00 53.25 H new ATOM 0 HH21 ARG A 15 -1.713 -8.798 5.458 1.00 13.41 H new ATOM 0 HH22 ARG A 15 -0.764 -9.388 4.089 1.00 13.41 H new ATOM 251 N HIS A 16 0.722 -1.390 5.595 1.00 71.24 N ATOM 252 CA HIS A 16 1.710 -0.426 5.124 1.00 14.51 C ATOM 253 C HIS A 16 2.843 -1.127 4.382 1.00 4.22 C ATOM 254 O HIS A 16 3.225 -2.245 4.726 1.00 30.43 O ATOM 255 CB HIS A 16 2.272 0.375 6.299 1.00 32.02 C ATOM 256 CG HIS A 16 3.448 1.227 5.935 1.00 5.12 C ATOM 257 ND1 HIS A 16 4.639 1.203 6.631 1.00 51.23 N ATOM 258 CD2 HIS A 16 3.614 2.130 4.940 1.00 13.05 C ATOM 259 CE1 HIS A 16 5.485 2.056 6.081 1.00 72.13 C ATOM 260 NE2 HIS A 16 4.887 2.631 5.053 1.00 43.03 N ATOM 0 H HIS A 16 1.069 -2.039 6.301 1.00 71.24 H new ATOM 0 HA HIS A 16 1.215 0.256 4.433 1.00 14.51 H new ATOM 0 HB2 HIS A 16 1.485 1.011 6.704 1.00 32.02 H new ATOM 0 HB3 HIS A 16 2.564 -0.314 7.091 1.00 32.02 H new ATOM 0 HD2 HIS A 16 2.881 2.405 4.196 1.00 13.05 H new ATOM 0 HE1 HIS A 16 6.494 2.250 6.415 1.00 72.13 H new ATOM 0 HE2 HIS A 16 5.304 3.334 4.442 1.00 43.03 H new ATOM 268 N SER A 17 3.377 -0.462 3.362 1.00 21.13 N ATOM 269 CA SER A 17 4.464 -1.024 2.569 1.00 41.31 C ATOM 270 C SER A 17 5.078 0.037 1.661 1.00 5.51 C ATOM 271 O SER A 17 4.698 0.172 0.499 1.00 12.40 O ATOM 272 CB SER A 17 3.957 -2.198 1.729 1.00 0.13 C ATOM 273 OG SER A 17 4.328 -3.437 2.309 1.00 42.25 O ATOM 0 H SER A 17 3.075 0.466 3.066 1.00 21.13 H new ATOM 0 HA SER A 17 5.233 -1.382 3.254 1.00 41.31 H new ATOM 0 HB2 SER A 17 2.872 -2.144 1.641 1.00 0.13 H new ATOM 0 HB3 SER A 17 4.363 -2.129 0.720 1.00 0.13 H new ATOM 0 HG SER A 17 4.091 -3.437 3.260 1.00 42.25 H new ATOM 279 N GLY A 18 6.033 0.789 2.202 1.00 53.44 N ATOM 280 CA GLY A 18 6.685 1.829 1.428 1.00 42.43 C ATOM 281 C GLY A 18 5.739 2.952 1.052 1.00 51.24 C ATOM 282 O GLY A 18 4.621 3.030 1.561 1.00 31.53 O ATOM 0 H GLY A 18 6.366 0.696 3.162 1.00 53.44 H new ATOM 0 HA2 GLY A 18 7.518 2.236 2.002 1.00 42.43 H new ATOM 0 HA3 GLY A 18 7.105 1.393 0.521 1.00 42.43 H new ATOM 286 N LYS A 19 6.187 3.827 0.158 1.00 43.14 N ATOM 287 CA LYS A 19 5.374 4.952 -0.287 1.00 53.40 C ATOM 288 C LYS A 19 5.343 5.033 -1.810 1.00 14.11 C ATOM 289 O LYS A 19 5.791 4.117 -2.500 1.00 32.23 O ATOM 290 CB LYS A 19 5.916 6.261 0.293 1.00 71.24 C ATOM 291 CG LYS A 19 7.286 6.641 -0.241 1.00 40.15 C ATOM 292 CD LYS A 19 8.174 7.208 0.854 1.00 54.54 C ATOM 293 CE LYS A 19 9.199 6.188 1.325 1.00 52.44 C ATOM 294 NZ LYS A 19 9.767 6.546 2.654 1.00 42.34 N ATOM 0 H LYS A 19 7.110 3.778 -0.273 1.00 43.14 H new ATOM 0 HA LYS A 19 4.357 4.796 0.072 1.00 53.40 H new ATOM 0 HB2 LYS A 19 5.214 7.065 0.073 1.00 71.24 H new ATOM 0 HB3 LYS A 19 5.970 6.173 1.378 1.00 71.24 H new ATOM 0 HG2 LYS A 19 7.763 5.764 -0.680 1.00 40.15 H new ATOM 0 HG3 LYS A 19 7.176 7.376 -1.038 1.00 40.15 H new ATOM 0 HD2 LYS A 19 8.686 8.096 0.485 1.00 54.54 H new ATOM 0 HD3 LYS A 19 7.558 7.522 1.697 1.00 54.54 H new ATOM 0 HE2 LYS A 19 8.733 5.204 1.382 1.00 52.44 H new ATOM 0 HE3 LYS A 19 10.004 6.117 0.593 1.00 52.44 H new ATOM 0 HZ1 LYS A 19 10.461 5.826 2.940 1.00 42.34 H new ATOM 0 HZ2 LYS A 19 10.234 7.473 2.594 1.00 42.34 H new ATOM 0 HZ3 LYS A 19 9.003 6.589 3.358 1.00 42.34 H new ATOM 308 N CYS A 20 4.812 6.135 -2.329 1.00 2.52 N ATOM 309 CA CYS A 20 4.723 6.337 -3.770 1.00 25.11 C ATOM 310 C CYS A 20 6.088 6.688 -4.355 1.00 64.21 C ATOM 311 O CYS A 20 6.985 7.135 -3.640 1.00 2.42 O ATOM 312 CB CYS A 20 3.719 7.445 -4.090 1.00 52.41 C ATOM 313 SG CYS A 20 2.798 7.189 -5.641 1.00 44.43 S ATOM 0 H CYS A 20 4.436 6.903 -1.772 1.00 2.52 H new ATOM 0 HA CYS A 20 4.382 5.406 -4.222 1.00 25.11 H new ATOM 0 HB2 CYS A 20 3.009 7.526 -3.267 1.00 52.41 H new ATOM 0 HB3 CYS A 20 4.249 8.396 -4.148 1.00 52.41 H new ATOM 318 N ILE A 21 6.237 6.482 -5.659 1.00 64.42 N ATOM 319 CA ILE A 21 7.492 6.777 -6.340 1.00 53.35 C ATOM 320 C ILE A 21 7.348 7.989 -7.256 1.00 31.54 C ATOM 321 O ILE A 21 8.337 8.626 -7.619 1.00 33.22 O ATOM 322 CB ILE A 21 7.978 5.575 -7.171 1.00 41.13 C ATOM 323 CG1 ILE A 21 7.977 4.305 -6.319 1.00 24.51 C ATOM 324 CG2 ILE A 21 9.368 5.844 -7.729 1.00 54.53 C ATOM 325 CD1 ILE A 21 6.743 3.451 -6.507 1.00 15.41 C ATOM 0 H ILE A 21 5.505 6.112 -6.265 1.00 64.42 H new ATOM 0 HA ILE A 21 8.228 6.994 -5.566 1.00 53.35 H new ATOM 0 HB ILE A 21 7.294 5.430 -8.007 1.00 41.13 H new ATOM 0 HG12 ILE A 21 8.859 3.713 -6.563 1.00 24.51 H new ATOM 0 HG13 ILE A 21 8.060 4.582 -5.268 1.00 24.51 H new ATOM 0 HG21 ILE A 21 9.698 4.985 -8.314 1.00 54.53 H new ATOM 0 HG22 ILE A 21 9.339 6.728 -8.366 1.00 54.53 H new ATOM 0 HG23 ILE A 21 10.064 6.012 -6.907 1.00 54.53 H new ATOM 0 HD11 ILE A 21 6.812 2.568 -5.872 1.00 15.41 H new ATOM 0 HD12 ILE A 21 5.858 4.026 -6.235 1.00 15.41 H new ATOM 0 HD13 ILE A 21 6.669 3.143 -7.550 1.00 15.41 H new ATOM 337 N ASP A 22 6.110 8.302 -7.623 1.00 64.42 N ATOM 338 CA ASP A 22 5.836 9.439 -8.494 1.00 30.11 C ATOM 339 C ASP A 22 5.488 10.678 -7.675 1.00 43.44 C ATOM 340 O ASP A 22 6.053 11.751 -7.887 1.00 53.33 O ATOM 341 CB ASP A 22 4.692 9.109 -9.454 1.00 10.10 C ATOM 342 CG ASP A 22 5.183 8.798 -10.854 1.00 72.32 C ATOM 343 OD1 ASP A 22 6.315 8.288 -10.986 1.00 0.02 O ATOM 344 OD2 ASP A 22 4.435 9.065 -11.818 1.00 61.54 O ATOM 0 H ASP A 22 5.281 7.785 -7.331 1.00 64.42 H new ATOM 0 HA ASP A 22 6.736 9.648 -9.072 1.00 30.11 H new ATOM 0 HB2 ASP A 22 4.134 8.255 -9.070 1.00 10.10 H new ATOM 0 HB3 ASP A 22 4.000 9.950 -9.493 1.00 10.10 H new ATOM 349 N GLN A 23 4.556 10.522 -6.742 1.00 14.25 N ATOM 350 CA GLN A 23 4.132 11.630 -5.893 1.00 71.30 C ATOM 351 C GLN A 23 5.311 12.199 -5.111 1.00 64.51 C ATOM 352 O GLN A 23 5.841 13.257 -5.449 1.00 2.55 O ATOM 353 CB GLN A 23 3.038 11.170 -4.927 1.00 43.41 C ATOM 354 CG GLN A 23 1.661 11.086 -5.564 1.00 34.32 C ATOM 355 CD GLN A 23 0.819 9.965 -4.986 1.00 54.12 C ATOM 356 OE1 GLN A 23 0.352 9.087 -5.712 1.00 33.43 O ATOM 357 NE2 GLN A 23 0.620 9.990 -3.673 1.00 61.34 N ATOM 0 H GLN A 23 4.080 9.640 -6.554 1.00 14.25 H new ATOM 0 HA GLN A 23 3.733 12.415 -6.535 1.00 71.30 H new ATOM 0 HB2 GLN A 23 3.305 10.191 -4.528 1.00 43.41 H new ATOM 0 HB3 GLN A 23 2.997 11.858 -4.083 1.00 43.41 H new ATOM 0 HG2 GLN A 23 1.142 12.034 -5.425 1.00 34.32 H new ATOM 0 HG3 GLN A 23 1.770 10.937 -6.638 1.00 34.32 H new ATOM 0 HE21 GLN A 23 1.026 10.737 -3.110 1.00 61.34 H new ATOM 0 HE22 GLN A 23 0.061 9.262 -3.228 1.00 61.34 H new ATOM 366 N LYS A 24 5.718 11.489 -4.064 1.00 62.21 N ATOM 367 CA LYS A 24 6.836 11.921 -3.234 1.00 12.45 C ATOM 368 C LYS A 24 7.070 10.945 -2.086 1.00 24.25 C ATOM 369 O LYS A 24 8.018 10.160 -2.109 1.00 53.10 O ATOM 370 CB LYS A 24 6.573 13.323 -2.679 1.00 0.31 C ATOM 371 CG LYS A 24 7.443 14.399 -3.307 1.00 33.42 C ATOM 372 CD LYS A 24 6.733 15.742 -3.338 1.00 22.02 C ATOM 373 CE LYS A 24 7.089 16.531 -4.588 1.00 53.34 C ATOM 374 NZ LYS A 24 7.062 18.000 -4.344 1.00 21.04 N ATOM 0 H LYS A 24 5.290 10.611 -3.770 1.00 62.21 H new ATOM 0 HA LYS A 24 7.731 11.944 -3.856 1.00 12.45 H new ATOM 0 HB2 LYS A 24 5.525 13.577 -2.837 1.00 0.31 H new ATOM 0 HB3 LYS A 24 6.740 13.315 -1.602 1.00 0.31 H new ATOM 0 HG2 LYS A 24 8.372 14.491 -2.745 1.00 33.42 H new ATOM 0 HG3 LYS A 24 7.712 14.105 -4.322 1.00 33.42 H new ATOM 0 HD2 LYS A 24 5.655 15.586 -3.300 1.00 22.02 H new ATOM 0 HD3 LYS A 24 7.003 16.318 -2.453 1.00 22.02 H new ATOM 0 HE2 LYS A 24 8.081 16.238 -4.932 1.00 53.34 H new ATOM 0 HE3 LYS A 24 6.389 16.283 -5.386 1.00 53.34 H new ATOM 0 HZ1 LYS A 24 7.310 18.502 -5.220 1.00 21.04 H new ATOM 0 HZ2 LYS A 24 6.109 18.284 -4.040 1.00 21.04 H new ATOM 0 HZ3 LYS A 24 7.748 18.241 -3.601 1.00 21.04 H new ATOM 388 N GLY A 25 6.200 10.998 -1.082 1.00 31.13 N ATOM 389 CA GLY A 25 6.330 10.112 0.060 1.00 34.13 C ATOM 390 C GLY A 25 7.088 10.751 1.207 1.00 60.14 C ATOM 391 O GLY A 25 7.584 10.058 2.095 1.00 72.42 O ATOM 0 H GLY A 25 5.408 11.639 -1.039 1.00 31.13 H new ATOM 0 HA2 GLY A 25 5.338 9.819 0.403 1.00 34.13 H new ATOM 0 HA3 GLY A 25 6.843 9.201 -0.248 1.00 34.13 H new ATOM 395 N SER A 26 7.180 12.077 1.187 1.00 23.31 N ATOM 396 CA SER A 26 7.889 12.809 2.230 1.00 12.11 C ATOM 397 C SER A 26 7.294 12.511 3.603 1.00 13.30 C ATOM 398 O SER A 26 7.963 12.650 4.627 1.00 3.12 O ATOM 399 CB SER A 26 7.835 14.313 1.953 1.00 34.25 C ATOM 400 OG SER A 26 8.098 15.058 3.130 1.00 62.41 O ATOM 0 H SER A 26 6.773 12.666 0.461 1.00 23.31 H new ATOM 0 HA SER A 26 8.929 12.483 2.226 1.00 12.11 H new ATOM 0 HB2 SER A 26 8.564 14.571 1.185 1.00 34.25 H new ATOM 0 HB3 SER A 26 6.853 14.579 1.562 1.00 34.25 H new ATOM 0 HG SER A 26 8.059 16.016 2.926 1.00 62.41 H new ATOM 406 N THR A 27 6.029 12.101 3.617 1.00 62.34 N ATOM 407 CA THR A 27 5.342 11.784 4.862 1.00 12.10 C ATOM 408 C THR A 27 4.269 10.723 4.644 1.00 52.54 C ATOM 409 O THR A 27 4.424 9.575 5.059 1.00 13.05 O ATOM 410 CB THR A 27 4.691 13.037 5.479 1.00 63.32 C ATOM 411 OG1 THR A 27 4.506 14.038 4.472 1.00 14.24 O ATOM 412 CG2 THR A 27 5.550 13.594 6.604 1.00 42.22 C ATOM 0 H THR A 27 5.460 11.981 2.779 1.00 62.34 H new ATOM 0 HA THR A 27 6.095 11.399 5.549 1.00 12.10 H new ATOM 0 HB THR A 27 3.722 12.752 5.890 1.00 63.32 H new ATOM 0 HG1 THR A 27 4.090 14.831 4.871 1.00 14.24 H new ATOM 0 HG21 THR A 27 5.071 14.478 7.024 1.00 42.22 H new ATOM 0 HG22 THR A 27 5.665 12.839 7.382 1.00 42.22 H new ATOM 0 HG23 THR A 27 6.531 13.865 6.213 1.00 42.22 H new ATOM 420 N TYR A 28 3.182 11.115 3.988 1.00 33.14 N ATOM 421 CA TYR A 28 2.082 10.197 3.716 1.00 14.42 C ATOM 422 C TYR A 28 2.602 8.867 3.180 1.00 13.12 C ATOM 423 O TYR A 28 3.189 8.807 2.100 1.00 54.34 O ATOM 424 CB TYR A 28 1.108 10.819 2.713 1.00 21.41 C ATOM 425 CG TYR A 28 1.774 11.308 1.447 1.00 73.44 C ATOM 426 CD1 TYR A 28 2.413 12.541 1.406 1.00 71.55 C ATOM 427 CD2 TYR A 28 1.764 10.536 0.291 1.00 22.11 C ATOM 428 CE1 TYR A 28 3.022 12.991 0.250 1.00 15.43 C ATOM 429 CE2 TYR A 28 2.372 10.978 -0.868 1.00 54.22 C ATOM 430 CZ TYR A 28 2.998 12.207 -0.884 1.00 24.32 C ATOM 431 OH TYR A 28 3.605 12.652 -2.036 1.00 72.31 O ATOM 0 H TYR A 28 3.039 12.061 3.635 1.00 33.14 H new ATOM 0 HA TYR A 28 1.558 10.010 4.653 1.00 14.42 H new ATOM 0 HB2 TYR A 28 0.348 10.082 2.453 1.00 21.41 H new ATOM 0 HB3 TYR A 28 0.593 11.654 3.189 1.00 21.41 H new ATOM 0 HD1 TYR A 28 2.434 13.158 2.292 1.00 71.55 H new ATOM 0 HD2 TYR A 28 1.273 9.574 0.299 1.00 22.11 H new ATOM 0 HE1 TYR A 28 3.514 13.952 0.235 1.00 15.43 H new ATOM 0 HE2 TYR A 28 2.357 10.365 -1.757 1.00 54.22 H new ATOM 0 HH TYR A 28 3.093 13.400 -2.408 1.00 72.31 H new ATOM 441 N ARG A 29 2.381 7.802 3.944 1.00 41.10 N ATOM 442 CA ARG A 29 2.827 6.472 3.548 1.00 62.04 C ATOM 443 C ARG A 29 1.700 5.701 2.866 1.00 3.22 C ATOM 444 O ARG A 29 0.581 5.637 3.376 1.00 53.22 O ATOM 445 CB ARG A 29 3.327 5.694 4.766 1.00 3.23 C ATOM 446 CG ARG A 29 2.338 5.668 5.920 1.00 71.32 C ATOM 447 CD ARG A 29 2.675 6.717 6.967 1.00 4.05 C ATOM 448 NE ARG A 29 1.539 7.587 7.257 1.00 52.34 N ATOM 449 CZ ARG A 29 1.425 8.301 8.371 1.00 54.31 C ATOM 450 NH1 ARG A 29 2.373 8.249 9.296 1.00 42.03 N ATOM 451 NH2 ARG A 29 0.360 9.070 8.562 1.00 41.15 N ATOM 0 H ARG A 29 1.896 7.835 4.841 1.00 41.10 H new ATOM 0 HA ARG A 29 3.646 6.588 2.838 1.00 62.04 H new ATOM 0 HB2 ARG A 29 3.550 4.670 4.466 1.00 3.23 H new ATOM 0 HB3 ARG A 29 4.262 6.136 5.110 1.00 3.23 H new ATOM 0 HG2 ARG A 29 1.331 5.841 5.541 1.00 71.32 H new ATOM 0 HG3 ARG A 29 2.340 4.680 6.380 1.00 71.32 H new ATOM 0 HD2 ARG A 29 2.997 6.223 7.884 1.00 4.05 H new ATOM 0 HD3 ARG A 29 3.514 7.320 6.619 1.00 4.05 H new ATOM 0 HE ARG A 29 0.792 7.650 6.566 1.00 52.34 H new ATOM 0 HH11 ARG A 29 3.193 7.659 9.153 1.00 42.03 H new ATOM 0 HH12 ARG A 29 2.282 8.799 10.150 1.00 42.03 H new ATOM 0 HH21 ARG A 29 -0.372 9.113 7.853 1.00 41.15 H new ATOM 0 HH22 ARG A 29 0.273 9.618 9.418 1.00 41.15 H new ATOM 465 N LEU A 30 2.003 5.118 1.712 1.00 64.12 N ATOM 466 CA LEU A 30 1.016 4.351 0.959 1.00 1.45 C ATOM 467 C LEU A 30 0.378 3.278 1.835 1.00 61.41 C ATOM 468 O LEU A 30 0.851 2.998 2.937 1.00 10.00 O ATOM 469 CB LEU A 30 1.667 3.707 -0.265 1.00 65.52 C ATOM 470 CG LEU A 30 1.439 4.417 -1.600 1.00 12.45 C ATOM 471 CD1 LEU A 30 1.703 5.909 -1.462 1.00 63.31 C ATOM 472 CD2 LEU A 30 2.321 3.815 -2.683 1.00 23.10 C ATOM 0 H LEU A 30 2.924 5.161 1.277 1.00 64.12 H new ATOM 0 HA LEU A 30 0.235 5.035 0.628 1.00 1.45 H new ATOM 0 HB2 LEU A 30 2.741 3.644 -0.089 1.00 65.52 H new ATOM 0 HB3 LEU A 30 1.298 2.685 -0.352 1.00 65.52 H new ATOM 0 HG LEU A 30 0.398 4.278 -1.890 1.00 12.45 H new ATOM 0 HD11 LEU A 30 1.536 6.398 -2.422 1.00 63.31 H new ATOM 0 HD12 LEU A 30 1.028 6.331 -0.717 1.00 63.31 H new ATOM 0 HD13 LEU A 30 2.735 6.068 -1.148 1.00 63.31 H new ATOM 0 HD21 LEU A 30 2.145 4.333 -3.626 1.00 23.10 H new ATOM 0 HD22 LEU A 30 3.368 3.922 -2.400 1.00 23.10 H new ATOM 0 HD23 LEU A 30 2.083 2.758 -2.800 1.00 23.10 H new ATOM 484 N CYS A 31 -0.697 2.677 1.336 1.00 13.04 N ATOM 485 CA CYS A 31 -1.400 1.632 2.071 1.00 0.23 C ATOM 486 C CYS A 31 -1.990 0.599 1.116 1.00 34.34 C ATOM 487 O CYS A 31 -2.679 0.946 0.156 1.00 31.15 O ATOM 488 CB CYS A 31 -2.510 2.242 2.930 1.00 23.10 C ATOM 489 SG CYS A 31 -1.905 3.273 4.305 1.00 63.04 S ATOM 0 H CYS A 31 -1.101 2.896 0.425 1.00 13.04 H new ATOM 0 HA CYS A 31 -0.681 1.132 2.720 1.00 0.23 H new ATOM 0 HB2 CYS A 31 -3.156 2.847 2.294 1.00 23.10 H new ATOM 0 HB3 CYS A 31 -3.124 1.438 3.336 1.00 23.10 H new ATOM 494 N CYS A 32 -1.716 -0.673 1.387 1.00 72.13 N ATOM 495 CA CYS A 32 -2.219 -1.758 0.553 1.00 21.21 C ATOM 496 C CYS A 32 -3.350 -2.504 1.255 1.00 72.11 C ATOM 497 O CYS A 32 -3.324 -2.690 2.472 1.00 64.44 O ATOM 498 CB CYS A 32 -1.089 -2.730 0.209 1.00 61.52 C ATOM 499 SG CYS A 32 -1.589 -4.091 -0.894 1.00 71.32 S ATOM 0 H CYS A 32 -1.148 -0.977 2.178 1.00 72.13 H new ATOM 0 HA CYS A 32 -2.610 -1.324 -0.368 1.00 21.21 H new ATOM 0 HB2 CYS A 32 -0.277 -2.175 -0.261 1.00 61.52 H new ATOM 0 HB3 CYS A 32 -0.693 -3.152 1.133 1.00 61.52 H new