USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 9 CYS SG : rot -55:sc= -33.2! USER MOD Set 1.2: B 9 CYS SG : rot -179:sc= -18.3! USER MOD Single : A 6 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 14 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0118) USER MOD Single : B 1 VAL N :NH3+ 145:sc= -0.0381 (180deg=-0.343) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 6.625 3.614 -5.534 1.00 40.42 N ATOM 59 CA TRP A 5 6.585 3.861 -6.971 1.00 40.32 C ATOM 60 C TRP A 5 7.012 5.290 -7.290 1.00 74.01 C ATOM 61 O TRP A 5 6.191 6.208 -7.292 1.00 61.01 O ATOM 62 CB TRP A 5 5.179 3.602 -7.515 1.00 41.20 C ATOM 63 CG TRP A 5 4.557 2.348 -6.980 1.00 0.01 C ATOM 64 CD1 TRP A 5 3.243 2.157 -6.659 1.00 43.04 C ATOM 65 CD2 TRP A 5 5.224 1.112 -6.701 1.00 51.14 C ATOM 66 NE1 TRP A 5 3.053 0.877 -6.198 1.00 63.43 N ATOM 67 CE2 TRP A 5 4.253 0.215 -6.215 1.00 54.12 C ATOM 68 CE3 TRP A 5 6.546 0.675 -6.817 1.00 41.13 C ATOM 69 CZ2 TRP A 5 4.564 -1.090 -5.845 1.00 64.52 C ATOM 70 CZ3 TRP A 5 6.854 -0.621 -6.449 1.00 40.24 C ATOM 71 CH2 TRP A 5 5.867 -1.492 -5.969 1.00 11.41 C ATOM 0 HA TRP A 5 7.284 3.177 -7.452 1.00 40.32 H new ATOM 0 HB2 TRP A 5 4.540 4.450 -7.268 1.00 41.20 H new ATOM 0 HB3 TRP A 5 5.223 3.542 -8.602 1.00 41.20 H new ATOM 0 HD1 TRP A 5 2.468 2.903 -6.754 1.00 43.04 H new ATOM 0 HE1 TRP A 5 2.163 0.483 -5.893 1.00 63.43 H new ATOM 0 HE3 TRP A 5 7.314 1.338 -7.188 1.00 41.13 H new ATOM 0 HZ2 TRP A 5 3.805 -1.762 -5.473 1.00 64.52 H new ATOM 0 HZ3 TRP A 5 7.873 -0.968 -6.533 1.00 40.24 H new ATOM 0 HH2 TRP A 5 6.139 -2.500 -5.692 1.00 11.41 H new ATOM 82 N LYS A 6 8.300 5.472 -7.560 1.00 12.04 N ATOM 83 CA LYS A 6 8.836 6.789 -7.882 1.00 11.22 C ATOM 84 C LYS A 6 9.371 6.824 -9.310 1.00 10.52 C ATOM 85 O LYS A 6 8.627 6.609 -10.267 1.00 21.02 O ATOM 86 CB LYS A 6 9.948 7.164 -6.900 1.00 22.13 C ATOM 87 CG LYS A 6 9.489 7.221 -5.453 1.00 73.31 C ATOM 88 CD LYS A 6 10.411 6.426 -4.544 1.00 12.45 C ATOM 89 CE LYS A 6 11.590 7.265 -4.076 1.00 4.02 C ATOM 90 NZ LYS A 6 12.259 6.668 -2.886 1.00 55.04 N ATOM 0 H LYS A 6 8.993 4.723 -7.562 1.00 12.04 H new ATOM 0 HA LYS A 6 8.026 7.514 -7.798 1.00 11.22 H new ATOM 0 HB2 LYS A 6 10.758 6.439 -6.987 1.00 22.13 H new ATOM 0 HB3 LYS A 6 10.357 8.134 -7.181 1.00 22.13 H new ATOM 0 HG2 LYS A 6 9.456 8.259 -5.121 1.00 73.31 H new ATOM 0 HG3 LYS A 6 8.475 6.829 -5.376 1.00 73.31 H new ATOM 0 HD2 LYS A 6 9.852 6.068 -3.680 1.00 12.45 H new ATOM 0 HD3 LYS A 6 10.776 5.546 -5.074 1.00 12.45 H new ATOM 0 HE2 LYS A 6 12.311 7.362 -4.887 1.00 4.02 H new ATOM 0 HE3 LYS A 6 11.246 8.270 -3.833 1.00 4.02 H new ATOM 0 HZ1 LYS A 6 13.057 7.270 -2.598 1.00 55.04 H new ATOM 0 HZ2 LYS A 6 11.578 6.599 -2.103 1.00 55.04 H new ATOM 0 HZ3 LYS A 6 12.610 5.719 -3.125 1.00 55.04 H new ATOM 104 N ARG A 7 10.665 7.096 -9.446 1.00 32.05 N ATOM 105 CA ARG A 7 11.299 7.159 -10.757 1.00 32.11 C ATOM 106 C ARG A 7 11.727 5.770 -11.221 1.00 32.30 C ATOM 107 O ARG A 7 11.011 5.106 -11.971 1.00 62.23 O ATOM 108 CB ARG A 7 12.511 8.091 -10.717 1.00 22.14 C ATOM 109 CG ARG A 7 12.145 9.566 -10.695 1.00 61.13 C ATOM 110 CD ARG A 7 12.357 10.173 -9.317 1.00 64.32 C ATOM 111 NE ARG A 7 12.815 11.558 -9.393 1.00 72.45 N ATOM 112 CZ ARG A 7 12.055 12.560 -9.820 1.00 12.11 C ATOM 113 NH1 ARG A 7 10.807 12.333 -10.206 1.00 31.32 N ATOM 114 NH2 ARG A 7 12.543 13.793 -9.860 1.00 54.43 N ATOM 0 H ARG A 7 11.295 7.276 -8.664 1.00 32.05 H new ATOM 0 HA ARG A 7 10.571 7.552 -11.466 1.00 32.11 H new ATOM 0 HB2 ARG A 7 13.107 7.860 -9.834 1.00 22.14 H new ATOM 0 HB3 ARG A 7 13.139 7.894 -11.586 1.00 22.14 H new ATOM 0 HG2 ARG A 7 12.749 10.103 -11.427 1.00 61.13 H new ATOM 0 HG3 ARG A 7 11.103 9.688 -10.991 1.00 61.13 H new ATOM 0 HD2 ARG A 7 11.424 10.130 -8.755 1.00 64.32 H new ATOM 0 HD3 ARG A 7 13.088 9.579 -8.768 1.00 64.32 H new ATOM 0 HE ARG A 7 13.770 11.767 -9.102 1.00 72.45 H new ATOM 0 HH11 ARG A 7 10.428 11.387 -10.176 1.00 31.32 H new ATOM 0 HH12 ARG A 7 10.226 13.105 -10.533 1.00 31.32 H new ATOM 0 HH21 ARG A 7 13.502 13.972 -9.563 1.00 54.43 H new ATOM 0 HH22 ARG A 7 11.959 14.562 -10.188 1.00 54.43 H new ATOM 128 N LYS A 8 12.899 5.336 -10.770 1.00 40.11 N ATOM 129 CA LYS A 8 13.424 4.026 -11.137 1.00 55.14 C ATOM 130 C LYS A 8 12.490 2.915 -10.667 1.00 62.03 C ATOM 131 O LYS A 8 12.703 2.317 -9.612 1.00 74.32 O ATOM 132 CB LYS A 8 14.817 3.825 -10.537 1.00 35.15 C ATOM 133 CG LYS A 8 15.785 4.951 -10.855 1.00 13.11 C ATOM 134 CD LYS A 8 16.773 4.548 -11.937 1.00 32.14 C ATOM 135 CE LYS A 8 18.006 3.882 -11.345 1.00 51.21 C ATOM 136 NZ LYS A 8 18.077 2.436 -11.693 1.00 55.14 N ATOM 0 H LYS A 8 13.504 5.873 -10.149 1.00 40.11 H new ATOM 0 HA LYS A 8 13.495 3.982 -12.224 1.00 55.14 H new ATOM 0 HB2 LYS A 8 14.727 3.730 -9.455 1.00 35.15 H new ATOM 0 HB3 LYS A 8 15.230 2.887 -10.906 1.00 35.15 H new ATOM 0 HG2 LYS A 8 15.228 5.830 -11.179 1.00 13.11 H new ATOM 0 HG3 LYS A 8 16.327 5.232 -9.952 1.00 13.11 H new ATOM 0 HD2 LYS A 8 16.290 3.866 -12.637 1.00 32.14 H new ATOM 0 HD3 LYS A 8 17.071 5.429 -12.505 1.00 32.14 H new ATOM 0 HE2 LYS A 8 18.901 4.387 -11.708 1.00 51.21 H new ATOM 0 HE3 LYS A 8 17.994 3.994 -10.261 1.00 51.21 H new ATOM 0 HZ1 LYS A 8 18.931 2.019 -11.271 1.00 55.14 H new ATOM 0 HZ2 LYS A 8 17.235 1.949 -11.325 1.00 55.14 H new ATOM 0 HZ3 LYS A 8 18.114 2.329 -12.727 1.00 55.14 H new ATOM 150 N CYS A 9 11.457 2.643 -11.457 1.00 61.43 N ATOM 151 CA CYS A 9 10.492 1.603 -11.123 1.00 75.41 C ATOM 152 C CYS A 9 11.193 0.371 -10.558 1.00 33.31 C ATOM 153 O CYS A 9 11.761 -0.441 -11.289 1.00 1.22 O ATOM 154 CB CYS A 9 9.677 1.217 -12.360 1.00 2.13 C ATOM 155 SG CYS A 9 8.645 2.565 -13.020 1.00 50.11 S ATOM 0 H CYS A 9 11.267 3.129 -12.333 1.00 61.43 H new ATOM 0 HA CYS A 9 9.819 1.998 -10.362 1.00 75.41 H new ATOM 0 HB2 CYS A 9 10.359 0.880 -13.141 1.00 2.13 H new ATOM 0 HB3 CYS A 9 9.036 0.372 -12.110 1.00 2.13 H new ATOM 0 HG CYS A 9 7.865 3.013 -12.082 1.00 50.11 H new ATOM 160 N PRO A 10 11.152 0.226 -9.225 1.00 43.50 N ATOM 161 CA PRO A 10 11.778 -0.904 -8.532 1.00 14.32 C ATOM 162 C PRO A 10 11.051 -2.219 -8.794 1.00 44.53 C ATOM 163 O PRO A 10 11.662 -3.205 -9.209 1.00 52.20 O ATOM 164 CB PRO A 10 11.668 -0.518 -7.054 1.00 63.15 C ATOM 165 CG PRO A 10 10.500 0.404 -6.989 1.00 44.52 C ATOM 166 CD PRO A 10 10.493 1.155 -8.292 1.00 55.31 C ATOM 0 HA PRO A 10 12.801 -1.073 -8.868 1.00 14.32 H new ATOM 0 HB2 PRO A 10 11.515 -1.396 -6.426 1.00 63.15 H new ATOM 0 HB3 PRO A 10 12.577 -0.030 -6.704 1.00 63.15 H new ATOM 0 HG2 PRO A 10 9.572 -0.151 -6.853 1.00 44.52 H new ATOM 0 HG3 PRO A 10 10.589 1.088 -6.145 1.00 44.52 H new ATOM 0 HD2 PRO A 10 9.479 1.394 -8.612 1.00 55.31 H new ATOM 0 HD3 PRO A 10 11.034 2.098 -8.215 1.00 55.31 H new ATOM 174 N LEU A 11 9.745 -2.226 -8.551 1.00 65.30 N ATOM 175 CA LEU A 11 8.935 -3.421 -8.762 1.00 1.11 C ATOM 176 C LEU A 11 8.011 -3.247 -9.963 1.00 64.22 C ATOM 177 O LEU A 11 8.091 -3.999 -10.935 1.00 30.43 O ATOM 178 CB LEU A 11 8.111 -3.729 -7.511 1.00 32.43 C ATOM 179 CG LEU A 11 8.906 -4.062 -6.248 1.00 63.10 C ATOM 180 CD1 LEU A 11 10.183 -4.809 -6.603 1.00 33.04 C ATOM 181 CD2 LEU A 11 9.227 -2.794 -5.470 1.00 72.10 C ATOM 0 H LEU A 11 9.225 -1.419 -8.208 1.00 65.30 H new ATOM 0 HA LEU A 11 9.607 -4.255 -8.962 1.00 1.11 H new ATOM 0 HB2 LEU A 11 7.474 -2.870 -7.299 1.00 32.43 H new ATOM 0 HB3 LEU A 11 7.451 -4.568 -7.732 1.00 32.43 H new ATOM 0 HG LEU A 11 8.295 -4.707 -5.617 1.00 63.10 H new ATOM 0 HD11 LEU A 11 10.736 -5.038 -5.692 1.00 33.04 H new ATOM 0 HD12 LEU A 11 9.931 -5.737 -7.117 1.00 33.04 H new ATOM 0 HD13 LEU A 11 10.798 -4.189 -7.255 1.00 33.04 H new ATOM 0 HD21 LEU A 11 9.793 -3.050 -4.574 1.00 72.10 H new ATOM 0 HD22 LEU A 11 9.819 -2.124 -6.094 1.00 72.10 H new ATOM 0 HD23 LEU A 11 8.299 -2.298 -5.184 1.00 72.10 H new ATOM 193 N PHE A 12 7.137 -2.250 -9.891 1.00 55.50 N ATOM 194 CA PHE A 12 6.198 -1.976 -10.973 1.00 41.31 C ATOM 195 C PHE A 12 6.927 -1.443 -12.203 1.00 51.32 C ATOM 196 O PHE A 12 6.870 -0.251 -12.504 1.00 25.10 O ATOM 197 CB PHE A 12 5.140 -0.969 -10.517 1.00 4.31 C ATOM 198 CG PHE A 12 5.622 0.454 -10.531 1.00 53.11 C ATOM 199 CD1 PHE A 12 6.837 0.794 -9.960 1.00 24.21 C ATOM 200 CD2 PHE A 12 4.858 1.452 -11.115 1.00 70.23 C ATOM 201 CE1 PHE A 12 7.283 2.102 -9.972 1.00 4.14 C ATOM 202 CE2 PHE A 12 5.299 2.761 -11.130 1.00 40.54 C ATOM 203 CZ PHE A 12 6.513 3.087 -10.557 1.00 14.33 C ATOM 0 H PHE A 12 7.059 -1.618 -9.095 1.00 55.50 H new ATOM 0 HA PHE A 12 5.707 -2.912 -11.240 1.00 41.31 H new ATOM 0 HB2 PHE A 12 4.266 -1.055 -11.163 1.00 4.31 H new ATOM 0 HB3 PHE A 12 4.817 -1.225 -9.508 1.00 4.31 H new ATOM 0 HD1 PHE A 12 7.443 0.028 -9.500 1.00 24.21 H new ATOM 0 HD2 PHE A 12 3.907 1.204 -11.563 1.00 70.23 H new ATOM 0 HE1 PHE A 12 8.233 2.353 -9.524 1.00 4.14 H new ATOM 0 HE2 PHE A 12 4.695 3.529 -11.590 1.00 40.54 H new ATOM 0 HZ PHE A 12 6.859 4.110 -10.567 1.00 14.33 H new ATOM 213 N GLY A 13 7.612 -2.336 -12.911 1.00 4.40 N ATOM 214 CA GLY A 13 8.343 -1.937 -14.100 1.00 24.04 C ATOM 215 C GLY A 13 7.971 -2.764 -15.314 1.00 21.41 C ATOM 216 O GLY A 13 6.887 -2.605 -15.875 1.00 41.53 O ATOM 0 H GLY A 13 7.674 -3.328 -12.683 1.00 4.40 H new ATOM 0 HA2 GLY A 13 8.147 -0.885 -14.307 1.00 24.04 H new ATOM 0 HA3 GLY A 13 9.413 -2.032 -13.914 1.00 24.04 H new ATOM 220 N LYS A 14 8.872 -3.651 -15.723 1.00 24.04 N ATOM 221 CA LYS A 14 8.635 -4.507 -16.879 1.00 34.24 C ATOM 222 C LYS A 14 7.210 -5.052 -16.868 1.00 61.41 C ATOM 223 O LYS A 14 6.627 -5.314 -17.920 1.00 3.45 O ATOM 224 CB LYS A 14 9.635 -5.665 -16.896 1.00 61.10 C ATOM 225 CG LYS A 14 11.084 -5.216 -16.984 1.00 35.13 C ATOM 226 CD LYS A 14 11.324 -4.345 -18.205 1.00 43.12 C ATOM 227 CE LYS A 14 12.778 -3.906 -18.299 1.00 74.21 C ATOM 228 NZ LYS A 14 13.671 -5.028 -18.701 1.00 32.01 N ATOM 0 H LYS A 14 9.774 -3.796 -15.270 1.00 24.04 H new ATOM 0 HA LYS A 14 8.769 -3.906 -17.779 1.00 34.24 H new ATOM 0 HB2 LYS A 14 9.502 -6.262 -15.994 1.00 61.10 H new ATOM 0 HB3 LYS A 14 9.412 -6.314 -17.743 1.00 61.10 H new ATOM 0 HG2 LYS A 14 11.350 -4.663 -16.083 1.00 35.13 H new ATOM 0 HG3 LYS A 14 11.735 -6.089 -17.025 1.00 35.13 H new ATOM 0 HD2 LYS A 14 11.050 -4.895 -19.105 1.00 43.12 H new ATOM 0 HD3 LYS A 14 10.680 -3.467 -18.159 1.00 43.12 H new ATOM 0 HE2 LYS A 14 12.866 -3.095 -19.021 1.00 74.21 H new ATOM 0 HE3 LYS A 14 13.101 -3.512 -17.336 1.00 74.21 H new ATOM 0 HZ1 LYS A 14 14.638 -4.671 -18.836 1.00 32.01 H new ATOM 0 HZ2 LYS A 14 13.671 -5.755 -17.957 1.00 32.01 H new ATOM 0 HZ3 LYS A 14 13.328 -5.443 -19.591 1.00 32.01 H new ATOM 242 N GLY A 15 6.654 -5.221 -15.672 1.00 3.31 N ATOM 243 CA GLY A 15 5.302 -5.733 -15.548 1.00 0.54 C ATOM 244 C GLY A 15 4.354 -5.116 -16.556 1.00 54.44 C ATOM 245 O GLY A 15 3.387 -5.749 -16.979 1.00 23.13 O ATOM 0 H GLY A 15 7.116 -5.012 -14.787 1.00 3.31 H new ATOM 0 HA2 GLY A 15 5.313 -6.815 -15.679 1.00 0.54 H new ATOM 0 HA3 GLY A 15 4.934 -5.538 -14.541 1.00 0.54 H new ATOM 249 N GLY A 16 4.629 -3.873 -16.943 1.00 20.51 N ATOM 250 CA GLY A 16 3.783 -3.191 -17.904 1.00 14.32 C ATOM 251 C GLY A 16 4.250 -3.389 -19.332 1.00 74.41 C ATOM 252 O GLY A 16 5.390 -3.076 -19.669 1.00 5.41 O ATOM 0 H GLY A 16 5.423 -3.327 -16.608 1.00 20.51 H new ATOM 0 HA2 GLY A 16 2.760 -3.555 -17.806 1.00 14.32 H new ATOM 0 HA3 GLY A 16 3.765 -2.125 -17.676 1.00 14.32 H new ATOM 257 N VAL B 1 10.784 -3.810 -27.853 1.00 24.22 N ATOM 258 CA VAL B 1 10.500 -2.832 -26.810 1.00 23.14 C ATOM 259 C VAL B 1 9.487 -1.798 -27.287 1.00 42.23 C ATOM 260 O VAL B 1 9.467 -1.430 -28.462 1.00 32.45 O ATOM 261 CB VAL B 1 11.781 -2.108 -26.355 1.00 44.01 C ATOM 262 CG1 VAL B 1 12.467 -1.442 -27.538 1.00 51.14 C ATOM 263 CG2 VAL B 1 11.461 -1.090 -25.271 1.00 44.44 C ATOM 0 H1 VAL B 1 11.783 -4.095 -27.799 1.00 24.22 H new ATOM 0 H2 VAL B 1 10.178 -4.645 -27.721 1.00 24.22 H new ATOM 0 H3 VAL B 1 10.594 -3.389 -28.785 1.00 24.22 H new ATOM 0 HA VAL B 1 10.083 -3.382 -25.966 1.00 23.14 H new ATOM 0 HB VAL B 1 12.466 -2.846 -25.937 1.00 44.01 H new ATOM 0 HG11 VAL B 1 13.370 -0.936 -27.197 1.00 51.14 H new ATOM 0 HG12 VAL B 1 12.732 -2.198 -28.278 1.00 51.14 H new ATOM 0 HG13 VAL B 1 11.791 -0.715 -27.988 1.00 51.14 H new ATOM 0 HG21 VAL B 1 12.378 -0.588 -24.961 1.00 44.44 H new ATOM 0 HG22 VAL B 1 10.757 -0.354 -25.660 1.00 44.44 H new ATOM 0 HG23 VAL B 1 11.018 -1.598 -24.414 1.00 44.44 H new ATOM 273 N ALA B 2 8.648 -1.331 -26.368 1.00 70.44 N ATOM 274 CA ALA B 2 7.633 -0.337 -26.695 1.00 24.00 C ATOM 275 C ALA B 2 8.258 1.040 -26.893 1.00 61.13 C ATOM 276 O ALA B 2 8.283 1.566 -28.006 1.00 62.11 O ATOM 277 CB ALA B 2 6.574 -0.286 -25.604 1.00 1.00 C ATOM 0 H ALA B 2 8.651 -1.625 -25.391 1.00 70.44 H new ATOM 0 HA ALA B 2 7.160 -0.631 -27.632 1.00 24.00 H new ATOM 0 HB1 ALA B 2 5.822 0.460 -25.861 1.00 1.00 H new ATOM 0 HB2 ALA B 2 6.099 -1.263 -25.512 1.00 1.00 H new ATOM 0 HB3 ALA B 2 7.041 -0.019 -24.656 1.00 1.00 H new ATOM 283 N ARG B 3 8.760 1.619 -25.808 1.00 24.44 N ATOM 284 CA ARG B 3 9.383 2.936 -25.863 1.00 23.44 C ATOM 285 C ARG B 3 10.838 2.869 -25.407 1.00 61.52 C ATOM 286 O ARG B 3 11.642 2.127 -25.971 1.00 1.24 O ATOM 287 CB ARG B 3 8.610 3.926 -24.990 1.00 72.01 C ATOM 288 CG ARG B 3 7.147 4.066 -25.378 1.00 71.02 C ATOM 289 CD ARG B 3 6.304 4.548 -24.208 1.00 33.52 C ATOM 290 NE ARG B 3 5.252 5.467 -24.633 1.00 12.22 N ATOM 291 CZ ARG B 3 4.189 5.761 -23.892 1.00 41.00 C ATOM 292 NH1 ARG B 3 4.038 5.211 -22.695 1.00 64.32 N ATOM 293 NH2 ARG B 3 3.275 6.608 -24.348 1.00 34.51 N ATOM 0 H ARG B 3 8.748 1.197 -24.880 1.00 24.44 H new ATOM 0 HA ARG B 3 9.359 3.278 -26.898 1.00 23.44 H new ATOM 0 HB2 ARG B 3 8.672 3.606 -23.950 1.00 72.01 H new ATOM 0 HB3 ARG B 3 9.089 4.903 -25.052 1.00 72.01 H new ATOM 0 HG2 ARG B 3 7.055 4.767 -26.207 1.00 71.02 H new ATOM 0 HG3 ARG B 3 6.769 3.106 -25.729 1.00 71.02 H new ATOM 0 HD2 ARG B 3 5.855 3.690 -23.707 1.00 33.52 H new ATOM 0 HD3 ARG B 3 6.945 5.043 -23.479 1.00 33.52 H new ATOM 0 HE ARG B 3 5.338 5.907 -25.549 1.00 12.22 H new ATOM 0 HH11 ARG B 3 4.739 4.560 -22.341 1.00 64.32 H new ATOM 0 HH12 ARG B 3 3.221 5.439 -22.129 1.00 64.32 H new ATOM 0 HH21 ARG B 3 3.388 7.034 -25.268 1.00 34.51 H new ATOM 0 HH22 ARG B 3 2.459 6.833 -23.779 1.00 34.51 H new ATOM 307 N GLY B 4 11.169 3.649 -24.383 1.00 0.30 N ATOM 308 CA GLY B 4 12.526 3.664 -23.870 1.00 4.02 C ATOM 309 C GLY B 4 12.578 3.511 -22.363 1.00 20.24 C ATOM 310 O GLY B 4 12.697 4.497 -21.636 1.00 12.13 O ATOM 0 H GLY B 4 10.521 4.271 -23.899 1.00 0.30 H new ATOM 0 HA2 GLY B 4 13.095 2.858 -24.334 1.00 4.02 H new ATOM 0 HA3 GLY B 4 13.008 4.599 -24.154 1.00 4.02 H new ATOM 314 N TRP B 5 12.487 2.272 -21.892 1.00 41.23 N ATOM 315 CA TRP B 5 12.522 1.994 -20.461 1.00 24.11 C ATOM 316 C TRP B 5 13.741 2.640 -19.811 1.00 14.14 C ATOM 317 O TRP B 5 14.850 2.111 -19.883 1.00 32.42 O ATOM 318 CB TRP B 5 12.538 0.484 -20.214 1.00 53.43 C ATOM 319 CG TRP B 5 11.604 -0.273 -21.110 1.00 25.24 C ATOM 320 CD1 TRP B 5 11.823 -1.498 -21.672 1.00 74.40 C ATOM 321 CD2 TRP B 5 10.307 0.146 -21.547 1.00 21.14 C ATOM 322 NE1 TRP B 5 10.739 -1.866 -22.432 1.00 72.35 N ATOM 323 CE2 TRP B 5 9.795 -0.875 -22.371 1.00 63.11 C ATOM 324 CE3 TRP B 5 9.527 1.283 -21.320 1.00 41.01 C ATOM 325 CZ2 TRP B 5 8.541 -0.790 -22.969 1.00 33.01 C ATOM 326 CZ3 TRP B 5 8.282 1.366 -21.914 1.00 43.13 C ATOM 327 CH2 TRP B 5 7.799 0.335 -22.730 1.00 35.40 C ATOM 0 H TRP B 5 12.388 1.445 -22.480 1.00 41.23 H new ATOM 0 HA TRP B 5 11.625 2.419 -20.011 1.00 24.11 H new ATOM 0 HB2 TRP B 5 13.552 0.110 -20.358 1.00 53.43 H new ATOM 0 HB3 TRP B 5 12.271 0.290 -19.175 1.00 53.43 H new ATOM 0 HD1 TRP B 5 12.716 -2.090 -21.539 1.00 74.40 H new ATOM 0 HE1 TRP B 5 10.651 -2.736 -22.957 1.00 72.35 H new ATOM 0 HE3 TRP B 5 9.891 2.083 -20.692 1.00 41.01 H new ATOM 0 HZ2 TRP B 5 8.167 -1.583 -23.599 1.00 33.01 H new ATOM 0 HZ3 TRP B 5 7.671 2.241 -21.746 1.00 43.13 H new ATOM 0 HH2 TRP B 5 6.822 0.430 -23.180 1.00 35.40 H new ATOM 338 N LYS B 6 13.528 3.787 -19.175 1.00 51.41 N ATOM 339 CA LYS B 6 14.608 4.506 -18.510 1.00 23.10 C ATOM 340 C LYS B 6 14.324 4.658 -17.019 1.00 54.22 C ATOM 341 O LYS B 6 14.230 3.670 -16.292 1.00 31.45 O ATOM 342 CB LYS B 6 14.800 5.884 -19.147 1.00 13.21 C ATOM 343 CG LYS B 6 15.208 5.827 -20.609 1.00 13.42 C ATOM 344 CD LYS B 6 14.557 6.940 -21.413 1.00 53.02 C ATOM 345 CE LYS B 6 14.691 6.699 -22.909 1.00 24.21 C ATOM 346 NZ LYS B 6 15.272 7.877 -23.611 1.00 21.24 N ATOM 0 H LYS B 6 12.616 4.239 -19.106 1.00 51.41 H new ATOM 0 HA LYS B 6 15.524 3.927 -18.630 1.00 23.10 H new ATOM 0 HB2 LYS B 6 13.871 6.448 -19.059 1.00 13.21 H new ATOM 0 HB3 LYS B 6 15.559 6.431 -18.588 1.00 13.21 H new ATOM 0 HG2 LYS B 6 16.292 5.906 -20.689 1.00 13.42 H new ATOM 0 HG3 LYS B 6 14.927 4.861 -21.029 1.00 13.42 H new ATOM 0 HD2 LYS B 6 13.502 7.012 -21.148 1.00 53.02 H new ATOM 0 HD3 LYS B 6 15.017 7.894 -21.154 1.00 53.02 H new ATOM 0 HE2 LYS B 6 15.321 5.826 -23.081 1.00 24.21 H new ATOM 0 HE3 LYS B 6 13.711 6.473 -23.330 1.00 24.21 H new ATOM 0 HZ1 LYS B 6 15.347 7.673 -24.628 1.00 21.24 H new ATOM 0 HZ2 LYS B 6 14.658 8.704 -23.468 1.00 21.24 H new ATOM 0 HZ3 LYS B 6 16.218 8.078 -23.228 1.00 21.24 H new ATOM 360 N ARG B 7 14.186 5.902 -16.572 1.00 13.02 N ATOM 361 CA ARG B 7 13.911 6.183 -15.168 1.00 23.23 C ATOM 362 C ARG B 7 12.411 6.159 -14.892 1.00 13.12 C ATOM 363 O ARG B 7 11.875 5.169 -14.394 1.00 24.42 O ATOM 364 CB ARG B 7 14.492 7.543 -14.775 1.00 35.43 C ATOM 365 CG ARG B 7 14.651 8.498 -15.946 1.00 15.52 C ATOM 366 CD ARG B 7 14.766 9.940 -15.476 1.00 53.34 C ATOM 367 NE ARG B 7 15.733 10.698 -16.266 1.00 73.44 N ATOM 368 CZ ARG B 7 17.048 10.553 -16.153 1.00 3.43 C ATOM 369 NH1 ARG B 7 17.551 9.685 -15.286 1.00 71.44 N ATOM 370 NH2 ARG B 7 17.864 11.279 -16.907 1.00 61.10 N ATOM 0 H ARG B 7 14.260 6.731 -17.162 1.00 13.02 H new ATOM 0 HA ARG B 7 14.385 5.406 -14.568 1.00 23.23 H new ATOM 0 HB2 ARG B 7 13.845 8.003 -14.027 1.00 35.43 H new ATOM 0 HB3 ARG B 7 15.464 7.392 -14.306 1.00 35.43 H new ATOM 0 HG2 ARG B 7 15.538 8.229 -16.519 1.00 15.52 H new ATOM 0 HG3 ARG B 7 13.797 8.399 -16.616 1.00 15.52 H new ATOM 0 HD2 ARG B 7 13.790 10.421 -15.539 1.00 53.34 H new ATOM 0 HD3 ARG B 7 15.062 9.957 -14.427 1.00 53.34 H new ATOM 0 HE ARG B 7 15.379 11.376 -16.941 1.00 73.44 H new ATOM 0 HH11 ARG B 7 16.927 9.126 -14.704 1.00 71.44 H new ATOM 0 HH12 ARG B 7 18.562 9.576 -15.202 1.00 71.44 H new ATOM 0 HH21 ARG B 7 17.481 11.949 -17.574 1.00 61.10 H new ATOM 0 HH22 ARG B 7 18.874 11.167 -16.819 1.00 61.10 H new ATOM 384 N LYS B 8 11.737 7.257 -15.218 1.00 60.12 N ATOM 385 CA LYS B 8 10.298 7.363 -15.007 1.00 3.41 C ATOM 386 C LYS B 8 9.542 6.403 -15.919 1.00 31.32 C ATOM 387 O LYS B 8 8.958 6.813 -16.922 1.00 53.12 O ATOM 388 CB LYS B 8 9.830 8.798 -15.259 1.00 52.33 C ATOM 389 CG LYS B 8 10.308 9.370 -16.583 1.00 13.33 C ATOM 390 CD LYS B 8 9.150 9.610 -17.537 1.00 50.12 C ATOM 391 CE LYS B 8 8.715 11.067 -17.530 1.00 52.54 C ATOM 392 NZ LYS B 8 7.919 11.414 -18.741 1.00 4.44 N ATOM 0 H LYS B 8 12.165 8.086 -15.630 1.00 60.12 H new ATOM 0 HA LYS B 8 10.087 7.094 -13.972 1.00 3.41 H new ATOM 0 HB2 LYS B 8 8.741 8.826 -15.233 1.00 52.33 H new ATOM 0 HB3 LYS B 8 10.185 9.435 -14.448 1.00 52.33 H new ATOM 0 HG2 LYS B 8 10.835 10.307 -16.406 1.00 13.33 H new ATOM 0 HG3 LYS B 8 11.021 8.684 -17.040 1.00 13.33 H new ATOM 0 HD2 LYS B 8 9.443 9.322 -18.546 1.00 50.12 H new ATOM 0 HD3 LYS B 8 8.309 8.977 -17.256 1.00 50.12 H new ATOM 0 HE2 LYS B 8 8.122 11.265 -16.637 1.00 52.54 H new ATOM 0 HE3 LYS B 8 9.595 11.708 -17.477 1.00 52.54 H new ATOM 0 HZ1 LYS B 8 7.641 12.415 -18.699 1.00 4.44 H new ATOM 0 HZ2 LYS B 8 8.493 11.249 -19.593 1.00 4.44 H new ATOM 0 HZ3 LYS B 8 7.066 10.820 -18.778 1.00 4.44 H new ATOM 406 N CYS B 9 9.555 5.122 -15.563 1.00 43.42 N ATOM 407 CA CYS B 9 8.870 4.103 -16.348 1.00 70.04 C ATOM 408 C CYS B 9 7.544 4.631 -16.887 1.00 14.50 C ATOM 409 O CYS B 9 6.540 4.699 -16.178 1.00 34.14 O ATOM 410 CB CYS B 9 8.627 2.854 -15.499 1.00 73.45 C ATOM 411 SG CYS B 9 8.218 3.205 -13.759 1.00 71.04 S ATOM 0 H CYS B 9 10.033 4.766 -14.735 1.00 43.42 H new ATOM 0 HA CYS B 9 9.507 3.842 -17.193 1.00 70.04 H new ATOM 0 HB2 CYS B 9 7.815 2.278 -15.943 1.00 73.45 H new ATOM 0 HB3 CYS B 9 9.518 2.226 -15.532 1.00 73.45 H new ATOM 0 HG CYS B 9 8.045 2.086 -13.120 1.00 71.04 H new ATOM 416 N PRO B 10 7.538 5.016 -18.172 1.00 71.51 N ATOM 417 CA PRO B 10 6.342 5.544 -18.835 1.00 60.11 C ATOM 418 C PRO B 10 5.277 4.474 -19.048 1.00 72.13 C ATOM 419 O PRO B 10 4.116 4.656 -18.678 1.00 42.10 O ATOM 420 CB PRO B 10 6.874 6.044 -20.180 1.00 41.33 C ATOM 421 CG PRO B 10 8.098 5.232 -20.429 1.00 41.42 C ATOM 422 CD PRO B 10 8.698 4.963 -19.077 1.00 64.01 C ATOM 0 HA PRO B 10 5.854 6.316 -18.240 1.00 60.11 H new ATOM 0 HB2 PRO B 10 6.139 5.905 -20.973 1.00 41.33 H new ATOM 0 HB3 PRO B 10 7.106 7.108 -20.143 1.00 41.33 H new ATOM 0 HG2 PRO B 10 7.852 4.301 -20.939 1.00 41.42 H new ATOM 0 HG3 PRO B 10 8.799 5.769 -21.067 1.00 41.42 H new ATOM 0 HD2 PRO B 10 9.191 3.991 -19.042 1.00 64.01 H new ATOM 0 HD3 PRO B 10 9.447 5.710 -18.814 1.00 64.01 H new ATOM 430 N LEU B 11 5.678 3.358 -19.646 1.00 72.45 N ATOM 431 CA LEU B 11 4.757 2.257 -19.909 1.00 21.24 C ATOM 432 C LEU B 11 4.927 1.147 -18.876 1.00 12.33 C ATOM 433 O LEU B 11 4.036 0.900 -18.063 1.00 10.25 O ATOM 434 CB LEU B 11 4.985 1.699 -21.315 1.00 13.42 C ATOM 435 CG LEU B 11 3.837 0.879 -21.906 1.00 2.44 C ATOM 436 CD1 LEU B 11 3.703 -0.450 -21.180 1.00 73.42 C ATOM 437 CD2 LEU B 11 2.533 1.661 -21.837 1.00 61.32 C ATOM 0 H LEU B 11 6.635 3.191 -19.958 1.00 72.45 H new ATOM 0 HA LEU B 11 3.740 2.642 -19.838 1.00 21.24 H new ATOM 0 HB2 LEU B 11 5.192 2.533 -21.986 1.00 13.42 H new ATOM 0 HB3 LEU B 11 5.879 1.075 -21.296 1.00 13.42 H new ATOM 0 HG LEU B 11 4.061 0.677 -22.953 1.00 2.44 H new ATOM 0 HD11 LEU B 11 2.881 -1.020 -21.614 1.00 73.42 H new ATOM 0 HD12 LEU B 11 4.630 -1.015 -21.281 1.00 73.42 H new ATOM 0 HD13 LEU B 11 3.502 -0.269 -20.124 1.00 73.42 H new ATOM 0 HD21 LEU B 11 1.727 1.063 -22.262 1.00 61.32 H new ATOM 0 HD22 LEU B 11 2.303 1.894 -20.797 1.00 61.32 H new ATOM 0 HD23 LEU B 11 2.634 2.587 -22.402 1.00 61.32 H new ATOM 449 N PHE B 12 6.077 0.483 -18.912 1.00 70.34 N ATOM 450 CA PHE B 12 6.365 -0.600 -17.979 1.00 15.12 C ATOM 451 C PHE B 12 6.403 -0.084 -16.543 1.00 64.22 C ATOM 452 O PHE B 12 7.475 0.126 -15.976 1.00 52.03 O ATOM 453 CB PHE B 12 7.697 -1.264 -18.330 1.00 62.42 C ATOM 454 CG PHE B 12 8.896 -0.460 -17.915 1.00 31.31 C ATOM 455 CD1 PHE B 12 9.057 0.844 -18.354 1.00 3.14 C ATOM 456 CD2 PHE B 12 9.861 -1.008 -17.086 1.00 31.45 C ATOM 457 CE1 PHE B 12 10.160 1.586 -17.974 1.00 32.24 C ATOM 458 CE2 PHE B 12 10.965 -0.271 -16.702 1.00 24.32 C ATOM 459 CZ PHE B 12 11.114 1.028 -17.146 1.00 24.03 C ATOM 0 H PHE B 12 6.825 0.676 -19.578 1.00 70.34 H new ATOM 0 HA PHE B 12 5.567 -1.338 -18.061 1.00 15.12 H new ATOM 0 HB2 PHE B 12 7.743 -2.243 -17.852 1.00 62.42 H new ATOM 0 HB3 PHE B 12 7.737 -1.432 -19.406 1.00 62.42 H new ATOM 0 HD1 PHE B 12 8.313 1.286 -19.000 1.00 3.14 H new ATOM 0 HD2 PHE B 12 9.749 -2.023 -16.736 1.00 31.45 H new ATOM 0 HE1 PHE B 12 10.275 2.601 -18.324 1.00 32.24 H new ATOM 0 HE2 PHE B 12 11.710 -0.710 -16.056 1.00 24.32 H new ATOM 0 HZ PHE B 12 11.975 1.607 -16.846 1.00 24.03 H new ATOM 469 N GLY B 13 5.225 0.118 -15.961 1.00 41.21 N ATOM 470 CA GLY B 13 5.146 0.608 -14.597 1.00 51.35 C ATOM 471 C GLY B 13 4.238 -0.240 -13.728 1.00 44.35 C ATOM 472 O GLY B 13 4.574 -1.375 -13.389 1.00 12.40 O ATOM 0 H GLY B 13 4.324 -0.049 -16.409 1.00 41.21 H new ATOM 0 HA2 GLY B 13 6.146 0.627 -14.163 1.00 51.35 H new ATOM 0 HA3 GLY B 13 4.782 1.635 -14.604 1.00 51.35 H new ATOM 476 N LYS B 14 3.085 0.312 -13.365 1.00 64.33 N ATOM 477 CA LYS B 14 2.126 -0.400 -12.530 1.00 32.42 C ATOM 478 C LYS B 14 1.979 -1.849 -12.984 1.00 32.11 C ATOM 479 O LYS B 14 1.691 -2.735 -12.181 1.00 30.44 O ATOM 480 CB LYS B 14 0.765 0.299 -12.571 1.00 60.31 C ATOM 481 CG LYS B 14 0.839 1.790 -12.292 1.00 74.03 C ATOM 482 CD LYS B 14 -0.544 2.420 -12.260 1.00 44.21 C ATOM 483 CE LYS B 14 -0.493 3.849 -11.742 1.00 43.42 C ATOM 484 NZ LYS B 14 -1.232 4.788 -12.631 1.00 44.13 N ATOM 0 H LYS B 14 2.792 1.251 -13.636 1.00 64.33 H new ATOM 0 HA LYS B 14 2.500 -0.395 -11.506 1.00 32.42 H new ATOM 0 HB2 LYS B 14 0.315 0.143 -13.552 1.00 60.31 H new ATOM 0 HB3 LYS B 14 0.104 -0.167 -11.840 1.00 60.31 H new ATOM 0 HG2 LYS B 14 1.339 1.958 -11.338 1.00 74.03 H new ATOM 0 HG3 LYS B 14 1.443 2.275 -13.059 1.00 74.03 H new ATOM 0 HD2 LYS B 14 -0.973 2.410 -13.262 1.00 44.21 H new ATOM 0 HD3 LYS B 14 -1.201 1.825 -11.626 1.00 44.21 H new ATOM 0 HE2 LYS B 14 -0.919 3.887 -10.739 1.00 43.42 H new ATOM 0 HE3 LYS B 14 0.546 4.169 -11.660 1.00 43.42 H new ATOM 0 HZ1 LYS B 14 -1.174 5.751 -12.244 1.00 44.13 H new ATOM 0 HZ2 LYS B 14 -0.810 4.771 -13.581 1.00 44.13 H new ATOM 0 HZ3 LYS B 14 -2.229 4.498 -12.690 1.00 44.13 H new ATOM 498 N GLY B 15 2.180 -2.083 -14.277 1.00 51.33 N ATOM 499 CA GLY B 15 2.067 -3.426 -14.815 1.00 14.10 C ATOM 500 C GLY B 15 2.665 -4.471 -13.895 1.00 22.12 C ATOM 501 O GLY B 15 2.209 -5.613 -13.861 1.00 32.11 O ATOM 0 H GLY B 15 2.419 -1.366 -14.962 1.00 51.33 H new ATOM 0 HA2 GLY B 15 1.016 -3.657 -14.988 1.00 14.10 H new ATOM 0 HA3 GLY B 15 2.567 -3.470 -15.783 1.00 14.10 H new ATOM 505 N GLY B 16 3.693 -4.080 -13.147 1.00 34.35 N ATOM 506 CA GLY B 16 4.339 -5.004 -12.233 1.00 61.43 C ATOM 507 C GLY B 16 3.690 -5.015 -10.863 1.00 63.04 C ATOM 508 O GLY B 16 2.957 -5.943 -10.524 1.00 34.20 O ATOM 0 H GLY B 16 4.090 -3.140 -13.158 1.00 34.35 H new ATOM 0 HA2 GLY B 16 4.307 -6.009 -12.655 1.00 61.43 H new ATOM 0 HA3 GLY B 16 5.390 -4.734 -12.131 1.00 61.43 H new