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 -109:sc= -17.7! USER MOD Set 1.2: B 9 CYS SG : rot -158:sc= -31.1! 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+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 VAL N :NH3+ -163:sc= -0.0854 (180deg=-0.518) 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+ -156:sc=0.000899 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 7.002 4.148 -5.331 1.00 15.50 N ATOM 59 CA TRP A 5 7.032 4.466 -6.754 1.00 42.32 C ATOM 60 C TRP A 5 7.578 5.871 -6.987 1.00 22.33 C ATOM 61 O TRP A 5 6.836 6.852 -6.940 1.00 1.14 O ATOM 62 CB TRP A 5 5.631 4.344 -7.355 1.00 40.43 C ATOM 63 CG TRP A 5 4.872 3.153 -6.855 1.00 14.11 C ATOM 64 CD1 TRP A 5 3.544 3.101 -6.540 1.00 73.43 C ATOM 65 CD2 TRP A 5 5.396 1.844 -6.610 1.00 20.51 C ATOM 66 NE1 TRP A 5 3.211 1.837 -6.114 1.00 50.34 N ATOM 67 CE2 TRP A 5 4.329 1.047 -6.149 1.00 4.21 C ATOM 68 CE3 TRP A 5 6.662 1.266 -6.737 1.00 71.42 C ATOM 69 CZ2 TRP A 5 4.493 -0.294 -5.814 1.00 70.45 C ATOM 70 CZ3 TRP A 5 6.823 -0.066 -6.405 1.00 34.04 C ATOM 71 CH2 TRP A 5 5.743 -0.834 -5.949 1.00 22.35 C ATOM 0 HA TRP A 5 7.694 3.753 -7.246 1.00 42.32 H new ATOM 0 HB2 TRP A 5 5.066 5.248 -7.127 1.00 40.43 H new ATOM 0 HB3 TRP A 5 5.713 4.284 -8.440 1.00 40.43 H new ATOM 0 HD1 TRP A 5 2.857 3.931 -6.615 1.00 73.43 H new ATOM 0 HE1 TRP A 5 2.282 1.536 -5.820 1.00 50.34 H new ATOM 0 HE3 TRP A 5 7.500 1.850 -7.088 1.00 71.42 H new ATOM 0 HZ2 TRP A 5 3.663 -0.887 -5.460 1.00 70.45 H new ATOM 0 HZ3 TRP A 5 7.797 -0.523 -6.499 1.00 34.04 H new ATOM 0 HH2 TRP A 5 5.900 -1.873 -5.699 1.00 22.35 H new ATOM 82 N LYS A 6 8.880 5.961 -7.238 1.00 32.21 N ATOM 83 CA LYS A 6 9.526 7.245 -7.480 1.00 13.54 C ATOM 84 C LYS A 6 9.938 7.381 -8.942 1.00 23.41 C ATOM 85 O LYS A 6 9.092 7.412 -9.835 1.00 15.20 O ATOM 86 CB LYS A 6 10.751 7.401 -6.576 1.00 43.24 C ATOM 87 CG LYS A 6 10.415 7.433 -5.095 1.00 65.25 C ATOM 88 CD LYS A 6 11.390 6.595 -4.285 1.00 33.33 C ATOM 89 CE LYS A 6 11.357 6.972 -2.812 1.00 24.34 C ATOM 90 NZ LYS A 6 10.369 6.157 -2.052 1.00 52.31 N ATOM 0 H LYS A 6 9.509 5.159 -7.279 1.00 32.21 H new ATOM 0 HA LYS A 6 8.809 8.033 -7.249 1.00 13.54 H new ATOM 0 HB2 LYS A 6 11.439 6.577 -6.766 1.00 43.24 H new ATOM 0 HB3 LYS A 6 11.273 8.320 -6.841 1.00 43.24 H new ATOM 0 HG2 LYS A 6 10.435 8.463 -4.738 1.00 65.25 H new ATOM 0 HG3 LYS A 6 9.401 7.063 -4.943 1.00 65.25 H new ATOM 0 HD2 LYS A 6 11.145 5.539 -4.397 1.00 33.33 H new ATOM 0 HD3 LYS A 6 12.399 6.731 -4.674 1.00 33.33 H new ATOM 0 HE2 LYS A 6 12.349 6.836 -2.380 1.00 24.34 H new ATOM 0 HE3 LYS A 6 11.109 8.029 -2.713 1.00 24.34 H new ATOM 0 HZ1 LYS A 6 10.377 6.445 -1.053 1.00 52.31 H new ATOM 0 HZ2 LYS A 6 9.419 6.306 -2.447 1.00 52.31 H new ATOM 0 HZ3 LYS A 6 10.620 5.150 -2.125 1.00 52.31 H new ATOM 104 N ARG A 7 11.244 7.458 -9.179 1.00 14.30 N ATOM 105 CA ARG A 7 11.768 7.589 -10.533 1.00 53.51 C ATOM 106 C ARG A 7 11.992 6.219 -11.164 1.00 62.44 C ATOM 107 O ARG A 7 11.153 5.725 -11.918 1.00 62.03 O ATOM 108 CB ARG A 7 13.078 8.378 -10.521 1.00 44.24 C ATOM 109 CG ARG A 7 13.818 8.311 -9.195 1.00 61.53 C ATOM 110 CD ARG A 7 15.284 8.684 -9.355 1.00 74.32 C ATOM 111 NE ARG A 7 15.852 9.213 -8.118 1.00 54.54 N ATOM 112 CZ ARG A 7 17.102 9.648 -8.011 1.00 42.32 C ATOM 113 NH1 ARG A 7 17.911 9.617 -9.061 1.00 72.25 N ATOM 114 NH2 ARG A 7 17.546 10.116 -6.852 1.00 0.53 N ATOM 0 H ARG A 7 11.958 7.432 -8.451 1.00 14.30 H new ATOM 0 HA ARG A 7 11.033 8.128 -11.130 1.00 53.51 H new ATOM 0 HB2 ARG A 7 13.728 7.999 -11.310 1.00 44.24 H new ATOM 0 HB3 ARG A 7 12.866 9.421 -10.757 1.00 44.24 H new ATOM 0 HG2 ARG A 7 13.346 8.984 -8.479 1.00 61.53 H new ATOM 0 HG3 ARG A 7 13.740 7.304 -8.784 1.00 61.53 H new ATOM 0 HD2 ARG A 7 15.849 7.806 -9.667 1.00 74.32 H new ATOM 0 HD3 ARG A 7 15.385 9.426 -10.147 1.00 74.32 H new ATOM 0 HE ARG A 7 15.256 9.250 -7.291 1.00 54.54 H new ATOM 0 HH11 ARG A 7 17.574 9.258 -9.954 1.00 72.25 H new ATOM 0 HH12 ARG A 7 18.871 9.952 -8.975 1.00 72.25 H new ATOM 0 HH21 ARG A 7 16.927 10.142 -6.042 1.00 0.53 H new ATOM 0 HH22 ARG A 7 18.506 10.450 -6.771 1.00 0.53 H new ATOM 128 N LYS A 8 13.130 5.608 -10.852 1.00 3.33 N ATOM 129 CA LYS A 8 13.466 4.294 -11.387 1.00 4.23 C ATOM 130 C LYS A 8 12.508 3.231 -10.860 1.00 30.11 C ATOM 131 O LYS A 8 12.825 2.508 -9.914 1.00 52.44 O ATOM 132 CB LYS A 8 14.906 3.925 -11.021 1.00 33.21 C ATOM 133 CG LYS A 8 15.222 4.099 -9.546 1.00 3.44 C ATOM 134 CD LYS A 8 15.496 2.765 -8.872 1.00 41.13 C ATOM 135 CE LYS A 8 16.987 2.473 -8.800 1.00 21.11 C ATOM 136 NZ LYS A 8 17.257 1.040 -8.497 1.00 44.11 N ATOM 0 H LYS A 8 13.836 6.003 -10.230 1.00 3.33 H new ATOM 0 HA LYS A 8 13.373 4.336 -12.472 1.00 4.23 H new ATOM 0 HB2 LYS A 8 15.090 2.888 -11.303 1.00 33.21 H new ATOM 0 HB3 LYS A 8 15.590 4.541 -11.606 1.00 33.21 H new ATOM 0 HG2 LYS A 8 16.089 4.749 -9.433 1.00 3.44 H new ATOM 0 HG3 LYS A 8 14.387 4.593 -9.050 1.00 3.44 H new ATOM 0 HD2 LYS A 8 15.076 2.771 -7.866 1.00 41.13 H new ATOM 0 HD3 LYS A 8 14.994 1.969 -9.422 1.00 41.13 H new ATOM 0 HE2 LYS A 8 17.455 2.738 -9.748 1.00 21.11 H new ATOM 0 HE3 LYS A 8 17.443 3.099 -8.033 1.00 21.11 H new ATOM 0 HZ1 LYS A 8 18.284 0.881 -8.456 1.00 44.11 H new ATOM 0 HZ2 LYS A 8 16.832 0.793 -7.581 1.00 44.11 H new ATOM 0 HZ3 LYS A 8 16.844 0.444 -9.242 1.00 44.11 H new ATOM 150 N CYS A 9 11.335 3.139 -11.478 1.00 44.24 N ATOM 151 CA CYS A 9 10.331 2.164 -11.073 1.00 72.41 C ATOM 152 C CYS A 9 10.983 0.839 -10.687 1.00 2.43 C ATOM 153 O CYS A 9 11.370 0.038 -11.537 1.00 62.23 O ATOM 154 CB CYS A 9 9.324 1.938 -12.203 1.00 13.14 C ATOM 155 SG CYS A 9 10.052 2.000 -13.871 1.00 51.03 S ATOM 0 H CYS A 9 11.057 3.729 -12.262 1.00 44.24 H new ATOM 0 HA CYS A 9 9.808 2.559 -10.202 1.00 72.41 H new ATOM 0 HB2 CYS A 9 8.848 0.968 -12.062 1.00 13.14 H new ATOM 0 HB3 CYS A 9 8.540 2.692 -12.132 1.00 13.14 H new ATOM 0 HG CYS A 9 9.664 3.085 -14.474 1.00 51.03 H new ATOM 160 N PRO A 10 11.109 0.603 -9.372 1.00 74.13 N ATOM 161 CA PRO A 10 11.713 -0.623 -8.843 1.00 31.13 C ATOM 162 C PRO A 10 10.838 -1.850 -9.080 1.00 5.45 C ATOM 163 O PRO A 10 11.302 -2.864 -9.603 1.00 50.54 O ATOM 164 CB PRO A 10 11.839 -0.338 -7.344 1.00 41.41 C ATOM 165 CG PRO A 10 10.782 0.673 -7.061 1.00 32.13 C ATOM 166 CD PRO A 10 10.669 1.514 -8.302 1.00 44.01 C ATOM 0 HA PRO A 10 12.661 -0.852 -9.329 1.00 31.13 H new ATOM 0 HB2 PRO A 10 11.689 -1.243 -6.755 1.00 41.41 H new ATOM 0 HB3 PRO A 10 12.829 0.044 -7.095 1.00 41.41 H new ATOM 0 HG2 PRO A 10 9.833 0.190 -6.829 1.00 32.13 H new ATOM 0 HG3 PRO A 10 11.048 1.284 -6.198 1.00 32.13 H new ATOM 0 HD2 PRO A 10 9.647 1.859 -8.462 1.00 44.01 H new ATOM 0 HD3 PRO A 10 11.299 2.401 -8.245 1.00 44.01 H new ATOM 174 N LEU A 11 9.572 -1.751 -8.691 1.00 71.23 N ATOM 175 CA LEU A 11 8.631 -2.853 -8.862 1.00 64.21 C ATOM 176 C LEU A 11 7.704 -2.599 -10.046 1.00 63.44 C ATOM 177 O LEU A 11 7.733 -3.328 -11.038 1.00 61.33 O ATOM 178 CB LEU A 11 7.808 -3.049 -7.588 1.00 31.00 C ATOM 179 CG LEU A 11 7.086 -4.390 -7.455 1.00 22.53 C ATOM 180 CD1 LEU A 11 5.913 -4.464 -8.420 1.00 43.20 C ATOM 181 CD2 LEU A 11 8.051 -5.542 -7.697 1.00 4.30 C ATOM 0 H LEU A 11 9.173 -0.920 -8.255 1.00 71.23 H new ATOM 0 HA LEU A 11 9.203 -3.759 -9.061 1.00 64.21 H new ATOM 0 HB2 LEU A 11 8.469 -2.929 -6.730 1.00 31.00 H new ATOM 0 HB3 LEU A 11 7.066 -2.253 -7.533 1.00 31.00 H new ATOM 0 HG LEU A 11 6.700 -4.473 -6.439 1.00 22.53 H new ATOM 0 HD11 LEU A 11 5.412 -5.426 -8.310 1.00 43.20 H new ATOM 0 HD12 LEU A 11 5.210 -3.661 -8.200 1.00 43.20 H new ATOM 0 HD13 LEU A 11 6.276 -4.358 -9.442 1.00 43.20 H new ATOM 0 HD21 LEU A 11 7.520 -6.489 -7.598 1.00 4.30 H new ATOM 0 HD22 LEU A 11 8.468 -5.463 -8.701 1.00 4.30 H new ATOM 0 HD23 LEU A 11 8.858 -5.501 -6.965 1.00 4.30 H new ATOM 193 N PHE A 12 6.884 -1.560 -9.937 1.00 11.32 N ATOM 194 CA PHE A 12 5.949 -1.208 -10.999 1.00 72.31 C ATOM 195 C PHE A 12 6.694 -0.779 -12.260 1.00 31.23 C ATOM 196 O PHE A 12 6.803 0.410 -12.555 1.00 1.11 O ATOM 197 CB PHE A 12 5.017 -0.086 -10.537 1.00 20.11 C ATOM 198 CG PHE A 12 5.659 1.272 -10.555 1.00 71.33 C ATOM 199 CD1 PHE A 12 6.790 1.528 -9.798 1.00 25.12 C ATOM 200 CD2 PHE A 12 5.131 2.292 -11.330 1.00 61.44 C ATOM 201 CE1 PHE A 12 7.382 2.777 -9.812 1.00 64.34 C ATOM 202 CE2 PHE A 12 5.719 3.542 -11.349 1.00 41.43 C ATOM 203 CZ PHE A 12 6.847 3.785 -10.590 1.00 71.20 C ATOM 0 H PHE A 12 6.848 -0.946 -9.123 1.00 11.32 H new ATOM 0 HA PHE A 12 5.354 -2.091 -11.232 1.00 72.31 H new ATOM 0 HB2 PHE A 12 4.135 -0.071 -11.177 1.00 20.11 H new ATOM 0 HB3 PHE A 12 4.673 -0.303 -9.526 1.00 20.11 H new ATOM 0 HD1 PHE A 12 7.214 0.743 -9.190 1.00 25.12 H new ATOM 0 HD2 PHE A 12 4.250 2.108 -11.926 1.00 61.44 H new ATOM 0 HE1 PHE A 12 8.262 2.965 -9.215 1.00 64.34 H new ATOM 0 HE2 PHE A 12 5.297 4.329 -11.957 1.00 41.43 H new ATOM 0 HZ PHE A 12 7.310 4.761 -10.605 1.00 71.20 H new ATOM 213 N GLY A 13 7.206 -1.758 -13.000 1.00 31.24 N ATOM 214 CA GLY A 13 7.935 -1.463 -14.219 1.00 50.41 C ATOM 215 C GLY A 13 7.408 -2.236 -15.411 1.00 62.35 C ATOM 216 O GLY A 13 6.291 -1.999 -15.871 1.00 33.42 O ATOM 0 H GLY A 13 7.129 -2.750 -12.777 1.00 31.24 H new ATOM 0 HA2 GLY A 13 7.873 -0.395 -14.426 1.00 50.41 H new ATOM 0 HA3 GLY A 13 8.989 -1.699 -14.074 1.00 50.41 H new ATOM 220 N LYS A 14 8.215 -3.164 -15.916 1.00 51.43 N ATOM 221 CA LYS A 14 7.825 -3.975 -17.063 1.00 62.22 C ATOM 222 C LYS A 14 6.391 -4.474 -16.915 1.00 4.13 C ATOM 223 O LYS A 14 5.711 -4.740 -17.904 1.00 70.25 O ATOM 224 CB LYS A 14 8.776 -5.164 -17.219 1.00 43.05 C ATOM 225 CG LYS A 14 10.159 -4.776 -17.713 1.00 3.42 C ATOM 226 CD LYS A 14 11.251 -5.489 -16.932 1.00 15.42 C ATOM 227 CE LYS A 14 12.579 -4.756 -17.035 1.00 44.22 C ATOM 228 NZ LYS A 14 13.415 -5.278 -18.151 1.00 65.23 N ATOM 0 H LYS A 14 9.143 -3.373 -15.548 1.00 51.43 H new ATOM 0 HA LYS A 14 7.883 -3.351 -17.954 1.00 62.22 H new ATOM 0 HB2 LYS A 14 8.871 -5.671 -16.259 1.00 43.05 H new ATOM 0 HB3 LYS A 14 8.338 -5.880 -17.915 1.00 43.05 H new ATOM 0 HG2 LYS A 14 10.250 -5.019 -18.772 1.00 3.42 H new ATOM 0 HG3 LYS A 14 10.290 -3.698 -17.621 1.00 3.42 H new ATOM 0 HD2 LYS A 14 10.958 -5.568 -15.885 1.00 15.42 H new ATOM 0 HD3 LYS A 14 11.365 -6.505 -17.309 1.00 15.42 H new ATOM 0 HE2 LYS A 14 12.396 -3.692 -17.185 1.00 44.22 H new ATOM 0 HE3 LYS A 14 13.123 -4.856 -16.096 1.00 44.22 H new ATOM 0 HZ1 LYS A 14 14.312 -4.753 -18.188 1.00 65.23 H new ATOM 0 HZ2 LYS A 14 13.611 -6.287 -17.995 1.00 65.23 H new ATOM 0 HZ3 LYS A 14 12.907 -5.159 -19.051 1.00 65.23 H new ATOM 242 N GLY A 15 5.938 -4.597 -15.671 1.00 12.22 N ATOM 243 CA GLY A 15 4.587 -5.062 -15.416 1.00 51.24 C ATOM 244 C GLY A 15 3.580 -4.476 -16.386 1.00 72.11 C ATOM 245 O GLY A 15 2.581 -5.114 -16.715 1.00 70.35 O ATOM 0 H GLY A 15 6.482 -4.383 -14.835 1.00 12.22 H new ATOM 0 HA2 GLY A 15 4.561 -6.150 -15.483 1.00 51.24 H new ATOM 0 HA3 GLY A 15 4.302 -4.799 -14.397 1.00 51.24 H new ATOM 249 N GLY A 16 3.842 -3.255 -16.844 1.00 33.42 N ATOM 250 CA GLY A 16 2.940 -2.603 -17.775 1.00 62.35 C ATOM 251 C GLY A 16 3.374 -2.775 -19.218 1.00 15.31 C ATOM 252 O GLY A 16 4.542 -2.581 -19.550 1.00 23.05 O ATOM 0 H GLY A 16 4.663 -2.706 -16.587 1.00 33.42 H new ATOM 0 HA2 GLY A 16 1.937 -3.010 -17.649 1.00 62.35 H new ATOM 0 HA3 GLY A 16 2.885 -1.540 -17.539 1.00 62.35 H new ATOM 257 N VAL B 1 9.315 -2.922 -28.159 1.00 72.50 N ATOM 258 CA VAL B 1 9.113 -1.973 -27.071 1.00 25.43 C ATOM 259 C VAL B 1 8.092 -0.908 -27.452 1.00 74.34 C ATOM 260 O VAL B 1 8.006 -0.503 -28.611 1.00 74.12 O ATOM 261 CB VAL B 1 10.433 -1.285 -26.675 1.00 42.33 C ATOM 262 CG1 VAL B 1 10.202 -0.301 -25.539 1.00 4.45 C ATOM 263 CG2 VAL B 1 11.480 -2.320 -26.291 1.00 54.21 C ATOM 0 H1 VAL B 1 9.776 -3.779 -27.791 1.00 72.50 H new ATOM 0 H2 VAL B 1 8.396 -3.175 -28.574 1.00 72.50 H new ATOM 0 H3 VAL B 1 9.918 -2.491 -28.889 1.00 72.50 H new ATOM 0 HA VAL B 1 8.738 -2.542 -26.220 1.00 25.43 H new ATOM 0 HB VAL B 1 10.805 -0.729 -27.536 1.00 42.33 H new ATOM 0 HG11 VAL B 1 11.146 0.175 -25.273 1.00 4.45 H new ATOM 0 HG12 VAL B 1 9.488 0.459 -25.856 1.00 4.45 H new ATOM 0 HG13 VAL B 1 9.806 -0.832 -24.673 1.00 4.45 H new ATOM 0 HG21 VAL B 1 12.406 -1.816 -26.014 1.00 54.21 H new ATOM 0 HG22 VAL B 1 11.119 -2.906 -25.446 1.00 54.21 H new ATOM 0 HG23 VAL B 1 11.666 -2.981 -27.138 1.00 54.21 H new ATOM 273 N ALA B 2 7.319 -0.458 -26.469 1.00 71.33 N ATOM 274 CA ALA B 2 6.304 0.562 -26.701 1.00 41.03 C ATOM 275 C ALA B 2 6.938 1.938 -26.872 1.00 3.34 C ATOM 276 O ALA B 2 6.908 2.516 -27.958 1.00 64.35 O ATOM 277 CB ALA B 2 5.301 0.579 -25.557 1.00 62.22 C ATOM 0 H ALA B 2 7.376 -0.784 -25.504 1.00 71.33 H new ATOM 0 HA ALA B 2 5.780 0.315 -27.624 1.00 41.03 H new ATOM 0 HB1 ALA B 2 4.549 1.346 -25.744 1.00 62.22 H new ATOM 0 HB2 ALA B 2 4.816 -0.395 -25.484 1.00 62.22 H new ATOM 0 HB3 ALA B 2 5.818 0.798 -24.623 1.00 62.22 H new ATOM 283 N ARG B 3 7.511 2.459 -25.791 1.00 71.30 N ATOM 284 CA ARG B 3 8.150 3.768 -25.821 1.00 45.41 C ATOM 285 C ARG B 3 9.627 3.661 -25.452 1.00 22.11 C ATOM 286 O ARG B 3 10.390 2.947 -26.102 1.00 53.31 O ATOM 287 CB ARG B 3 7.443 4.727 -24.862 1.00 54.42 C ATOM 288 CG ARG B 3 5.967 4.921 -25.173 1.00 45.01 C ATOM 289 CD ARG B 3 5.765 5.552 -26.542 1.00 12.34 C ATOM 290 NE ARG B 3 6.298 6.911 -26.602 1.00 72.31 N ATOM 291 CZ ARG B 3 5.681 7.966 -26.082 1.00 21.11 C ATOM 292 NH1 ARG B 3 4.516 7.820 -25.465 1.00 64.04 N ATOM 293 NH2 ARG B 3 6.230 9.170 -26.177 1.00 53.33 N ATOM 0 H ARG B 3 7.545 1.994 -24.884 1.00 71.30 H new ATOM 0 HA ARG B 3 8.074 4.158 -26.836 1.00 45.41 H new ATOM 0 HB2 ARG B 3 7.545 4.350 -23.844 1.00 54.42 H new ATOM 0 HB3 ARG B 3 7.943 5.695 -24.895 1.00 54.42 H new ATOM 0 HG2 ARG B 3 5.457 3.959 -25.136 1.00 45.01 H new ATOM 0 HG3 ARG B 3 5.513 5.552 -24.409 1.00 45.01 H new ATOM 0 HD2 ARG B 3 6.252 4.938 -27.300 1.00 12.34 H new ATOM 0 HD3 ARG B 3 4.701 5.569 -26.780 1.00 12.34 H new ATOM 0 HE ARG B 3 7.193 7.058 -27.069 1.00 72.31 H new ATOM 0 HH11 ARG B 3 4.092 6.896 -25.389 1.00 64.04 H new ATOM 0 HH12 ARG B 3 4.045 8.632 -25.067 1.00 64.04 H new ATOM 0 HH21 ARG B 3 7.126 9.286 -26.650 1.00 53.33 H new ATOM 0 HH22 ARG B 3 5.756 9.980 -25.777 1.00 53.33 H new ATOM 307 N GLY B 4 10.024 4.376 -24.403 1.00 55.03 N ATOM 308 CA GLY B 4 11.407 4.348 -23.966 1.00 61.33 C ATOM 309 C GLY B 4 11.540 4.088 -22.479 1.00 21.21 C ATOM 310 O GLY B 4 11.695 5.021 -21.691 1.00 21.43 O ATOM 0 H GLY B 4 9.412 4.974 -23.848 1.00 55.03 H new ATOM 0 HA2 GLY B 4 11.943 3.575 -24.516 1.00 61.33 H new ATOM 0 HA3 GLY B 4 11.881 5.299 -24.209 1.00 61.33 H new ATOM 314 N TRP B 5 11.478 2.818 -22.094 1.00 52.31 N ATOM 315 CA TRP B 5 11.591 2.439 -20.690 1.00 73.13 C ATOM 316 C TRP B 5 12.848 3.033 -20.065 1.00 64.45 C ATOM 317 O TRP B 5 13.944 2.493 -20.219 1.00 44.12 O ATOM 318 CB TRP B 5 11.608 0.916 -20.552 1.00 71.32 C ATOM 319 CG TRP B 5 10.586 0.230 -21.408 1.00 1.11 C ATOM 320 CD1 TRP B 5 10.717 -0.978 -22.031 1.00 75.11 C ATOM 321 CD2 TRP B 5 9.279 0.714 -21.736 1.00 21.02 C ATOM 322 NE1 TRP B 5 9.569 -1.274 -22.727 1.00 22.52 N ATOM 323 CE2 TRP B 5 8.672 -0.253 -22.561 1.00 11.11 C ATOM 324 CE3 TRP B 5 8.562 1.868 -21.411 1.00 51.52 C ATOM 325 CZ2 TRP B 5 7.383 -0.098 -23.065 1.00 3.51 C ATOM 326 CZ3 TRP B 5 7.283 2.021 -21.912 1.00 43.34 C ATOM 327 CH2 TRP B 5 6.704 1.043 -22.731 1.00 62.41 C ATOM 0 H TRP B 5 11.350 2.034 -22.734 1.00 52.31 H new ATOM 0 HA TRP B 5 10.724 2.835 -20.161 1.00 73.13 H new ATOM 0 HB2 TRP B 5 12.599 0.546 -20.815 1.00 71.32 H new ATOM 0 HB3 TRP B 5 11.435 0.651 -19.509 1.00 71.32 H new ATOM 0 HD1 TRP B 5 11.593 -1.608 -21.984 1.00 75.11 H new ATOM 0 HE1 TRP B 5 9.411 -2.118 -23.278 1.00 22.52 H new ATOM 0 HE3 TRP B 5 8.999 2.627 -20.779 1.00 51.52 H new ATOM 0 HZ2 TRP B 5 6.935 -0.851 -23.697 1.00 3.51 H new ATOM 0 HZ3 TRP B 5 6.720 2.910 -21.668 1.00 43.34 H new ATOM 0 HH2 TRP B 5 5.702 1.192 -23.106 1.00 62.41 H new ATOM 338 N LYS B 6 12.684 4.146 -19.360 1.00 2.33 N ATOM 339 CA LYS B 6 13.806 4.813 -18.710 1.00 0.23 C ATOM 340 C LYS B 6 13.581 4.913 -17.204 1.00 45.12 C ATOM 341 O LYS B 6 13.406 3.901 -16.525 1.00 12.50 O ATOM 342 CB LYS B 6 14.007 6.211 -19.300 1.00 33.21 C ATOM 343 CG LYS B 6 12.729 7.029 -19.374 1.00 2.00 C ATOM 344 CD LYS B 6 12.512 7.599 -20.766 1.00 1.35 C ATOM 345 CE LYS B 6 13.006 9.034 -20.863 1.00 45.42 C ATOM 346 NZ LYS B 6 12.265 9.807 -21.898 1.00 1.21 N ATOM 0 H LYS B 6 11.784 4.606 -19.224 1.00 2.33 H new ATOM 0 HA LYS B 6 14.702 4.218 -18.888 1.00 0.23 H new ATOM 0 HB2 LYS B 6 14.739 6.749 -18.697 1.00 33.21 H new ATOM 0 HB3 LYS B 6 14.427 6.117 -20.302 1.00 33.21 H new ATOM 0 HG2 LYS B 6 11.879 6.404 -19.099 1.00 2.00 H new ATOM 0 HG3 LYS B 6 12.774 7.842 -18.650 1.00 2.00 H new ATOM 0 HD2 LYS B 6 13.034 6.983 -21.498 1.00 1.35 H new ATOM 0 HD3 LYS B 6 11.452 7.560 -21.015 1.00 1.35 H new ATOM 0 HE2 LYS B 6 12.894 9.523 -19.895 1.00 45.42 H new ATOM 0 HE3 LYS B 6 14.070 9.037 -21.100 1.00 45.42 H new ATOM 0 HZ1 LYS B 6 12.631 10.780 -21.933 1.00 1.21 H new ATOM 0 HZ2 LYS B 6 12.392 9.355 -22.826 1.00 1.21 H new ATOM 0 HZ3 LYS B 6 11.253 9.827 -21.659 1.00 1.21 H new ATOM 360 N ARG B 7 13.587 6.138 -16.690 1.00 1.53 N ATOM 361 CA ARG B 7 13.384 6.370 -15.265 1.00 33.33 C ATOM 362 C ARG B 7 11.896 6.449 -14.934 1.00 23.13 C ATOM 363 O ARG B 7 11.306 5.486 -14.444 1.00 12.03 O ATOM 364 CB ARG B 7 14.083 7.659 -14.831 1.00 1.14 C ATOM 365 CG ARG B 7 15.594 7.527 -14.726 1.00 53.23 C ATOM 366 CD ARG B 7 16.291 8.137 -15.933 1.00 32.25 C ATOM 367 NE ARG B 7 16.349 9.594 -15.853 1.00 35.12 N ATOM 368 CZ ARG B 7 17.197 10.335 -16.556 1.00 40.33 C ATOM 369 NH1 ARG B 7 18.054 9.759 -17.388 1.00 1.23 N ATOM 370 NH2 ARG B 7 17.189 11.656 -16.429 1.00 52.12 N ATOM 0 H ARG B 7 13.730 6.986 -17.239 1.00 1.53 H new ATOM 0 HA ARG B 7 13.816 5.530 -14.721 1.00 33.33 H new ATOM 0 HB2 ARG B 7 13.844 8.449 -15.543 1.00 1.14 H new ATOM 0 HB3 ARG B 7 13.686 7.970 -13.865 1.00 1.14 H new ATOM 0 HG2 ARG B 7 15.941 8.018 -13.817 1.00 53.23 H new ATOM 0 HG3 ARG B 7 15.864 6.474 -14.642 1.00 53.23 H new ATOM 0 HD2 ARG B 7 17.302 7.738 -16.008 1.00 32.25 H new ATOM 0 HD3 ARG B 7 15.765 7.844 -16.842 1.00 32.25 H new ATOM 0 HE ARG B 7 15.703 10.068 -15.222 1.00 35.12 H new ATOM 0 HH11 ARG B 7 18.063 8.744 -17.489 1.00 1.23 H new ATOM 0 HH12 ARG B 7 18.704 10.331 -17.927 1.00 1.23 H new ATOM 0 HH21 ARG B 7 16.531 12.103 -15.791 1.00 52.12 H new ATOM 0 HH22 ARG B 7 17.841 12.224 -16.970 1.00 52.12 H new ATOM 384 N LYS B 8 11.296 7.603 -15.204 1.00 50.01 N ATOM 385 CA LYS B 8 9.878 7.809 -14.936 1.00 54.44 C ATOM 386 C LYS B 8 9.022 6.873 -15.784 1.00 1.30 C ATOM 387 O LYS B 8 8.376 7.302 -16.740 1.00 74.14 O ATOM 388 CB LYS B 8 9.491 9.264 -15.216 1.00 22.44 C ATOM 389 CG LYS B 8 9.861 9.734 -16.612 1.00 34.21 C ATOM 390 CD LYS B 8 11.235 10.382 -16.637 1.00 31.52 C ATOM 391 CE LYS B 8 11.257 11.607 -17.537 1.00 0.52 C ATOM 392 NZ LYS B 8 12.633 12.154 -17.696 1.00 62.21 N ATOM 0 H LYS B 8 11.770 8.410 -15.609 1.00 50.01 H new ATOM 0 HA LYS B 8 9.697 7.586 -13.884 1.00 54.44 H new ATOM 0 HB2 LYS B 8 8.416 9.379 -15.076 1.00 22.44 H new ATOM 0 HB3 LYS B 8 9.978 9.908 -14.484 1.00 22.44 H new ATOM 0 HG2 LYS B 8 9.845 8.887 -17.298 1.00 34.21 H new ATOM 0 HG3 LYS B 8 9.116 10.446 -16.967 1.00 34.21 H new ATOM 0 HD2 LYS B 8 11.522 10.668 -15.625 1.00 31.52 H new ATOM 0 HD3 LYS B 8 11.973 9.660 -16.986 1.00 31.52 H new ATOM 0 HE2 LYS B 8 10.855 11.346 -18.516 1.00 0.52 H new ATOM 0 HE3 LYS B 8 10.607 12.376 -17.120 1.00 0.52 H new ATOM 0 HZ1 LYS B 8 12.605 12.988 -18.316 1.00 62.21 H new ATOM 0 HZ2 LYS B 8 13.008 12.427 -16.765 1.00 62.21 H new ATOM 0 HZ3 LYS B 8 13.248 11.429 -18.118 1.00 62.21 H new ATOM 406 N CYS B 9 9.022 5.593 -15.427 1.00 15.55 N ATOM 407 CA CYS B 9 8.245 4.596 -16.153 1.00 52.40 C ATOM 408 C CYS B 9 6.929 5.188 -16.651 1.00 3.53 C ATOM 409 O CYS B 9 5.950 5.297 -15.912 1.00 40.35 O ATOM 410 CB CYS B 9 7.966 3.386 -15.259 1.00 43.15 C ATOM 411 SG CYS B 9 9.466 2.577 -14.615 1.00 72.34 S ATOM 0 H CYS B 9 9.552 5.222 -14.639 1.00 15.55 H new ATOM 0 HA CYS B 9 8.829 4.275 -17.016 1.00 52.40 H new ATOM 0 HB2 CYS B 9 7.348 3.703 -14.419 1.00 43.15 H new ATOM 0 HB3 CYS B 9 7.386 2.656 -15.824 1.00 43.15 H new ATOM 0 HG CYS B 9 9.189 1.352 -14.281 1.00 72.34 H new ATOM 416 N PRO B 10 6.905 5.580 -17.933 1.00 53.52 N ATOM 417 CA PRO B 10 5.716 6.167 -18.559 1.00 0.20 C ATOM 418 C PRO B 10 4.597 5.148 -18.747 1.00 1.42 C ATOM 419 O PRO B 10 3.470 5.358 -18.296 1.00 3.23 O ATOM 420 CB PRO B 10 6.232 6.651 -19.916 1.00 40.24 C ATOM 421 CG PRO B 10 7.410 5.786 -20.204 1.00 71.34 C ATOM 422 CD PRO B 10 8.035 5.481 -18.871 1.00 63.54 C ATOM 0 HA PRO B 10 5.281 6.957 -17.947 1.00 0.20 H new ATOM 0 HB2 PRO B 10 5.469 6.551 -20.688 1.00 40.24 H new ATOM 0 HB3 PRO B 10 6.513 7.704 -19.880 1.00 40.24 H new ATOM 0 HG2 PRO B 10 7.107 4.870 -20.712 1.00 71.34 H new ATOM 0 HG3 PRO B 10 8.117 6.295 -20.859 1.00 71.34 H new ATOM 0 HD2 PRO B 10 8.484 4.488 -18.856 1.00 63.54 H new ATOM 0 HD3 PRO B 10 8.824 6.191 -18.625 1.00 63.54 H new ATOM 430 N LEU B 11 4.914 4.045 -19.415 1.00 24.34 N ATOM 431 CA LEU B 11 3.935 2.992 -19.662 1.00 23.13 C ATOM 432 C LEU B 11 4.126 1.832 -18.690 1.00 12.04 C ATOM 433 O LEU B 11 3.278 1.580 -17.833 1.00 53.33 O ATOM 434 CB LEU B 11 4.050 2.489 -21.102 1.00 2.31 C ATOM 435 CG LEU B 11 2.821 1.773 -21.663 1.00 1.20 C ATOM 436 CD1 LEU B 11 2.834 1.802 -23.183 1.00 43.14 C ATOM 437 CD2 LEU B 11 2.761 0.340 -21.155 1.00 60.14 C ATOM 0 H LEU B 11 5.841 3.856 -19.796 1.00 24.34 H new ATOM 0 HA LEU B 11 2.941 3.411 -19.508 1.00 23.13 H new ATOM 0 HB2 LEU B 11 4.276 3.339 -21.746 1.00 2.31 H new ATOM 0 HB3 LEU B 11 4.900 1.810 -21.162 1.00 2.31 H new ATOM 0 HG LEU B 11 1.930 2.297 -21.318 1.00 1.20 H new ATOM 0 HD11 LEU B 11 1.952 1.288 -23.564 1.00 43.14 H new ATOM 0 HD12 LEU B 11 2.828 2.836 -23.527 1.00 43.14 H new ATOM 0 HD13 LEU B 11 3.731 1.303 -23.549 1.00 43.14 H new ATOM 0 HD21 LEU B 11 1.880 -0.155 -21.564 1.00 60.14 H new ATOM 0 HD22 LEU B 11 3.657 -0.195 -21.470 1.00 60.14 H new ATOM 0 HD23 LEU B 11 2.703 0.342 -20.067 1.00 60.14 H new ATOM 449 N PHE B 12 5.246 1.130 -18.827 1.00 34.34 N ATOM 450 CA PHE B 12 5.549 -0.003 -17.960 1.00 35.03 C ATOM 451 C PHE B 12 5.733 0.452 -16.515 1.00 23.10 C ATOM 452 O PHE B 12 6.853 0.509 -16.009 1.00 43.41 O ATOM 453 CB PHE B 12 6.809 -0.721 -18.445 1.00 63.33 C ATOM 454 CG PHE B 12 8.081 -0.004 -18.094 1.00 0.34 C ATOM 455 CD1 PHE B 12 8.226 1.348 -18.360 1.00 51.14 C ATOM 456 CD2 PHE B 12 9.132 -0.681 -17.497 1.00 30.33 C ATOM 457 CE1 PHE B 12 9.395 2.012 -18.038 1.00 33.42 C ATOM 458 CE2 PHE B 12 10.303 -0.023 -17.171 1.00 71.14 C ATOM 459 CZ PHE B 12 10.435 1.325 -17.443 1.00 70.44 C ATOM 0 H PHE B 12 5.959 1.326 -19.530 1.00 34.34 H new ATOM 0 HA PHE B 12 4.707 -0.695 -18.000 1.00 35.03 H new ATOM 0 HB2 PHE B 12 6.835 -1.722 -18.015 1.00 63.33 H new ATOM 0 HB3 PHE B 12 6.756 -0.840 -19.527 1.00 63.33 H new ATOM 0 HD1 PHE B 12 7.416 1.890 -18.825 1.00 51.14 H new ATOM 0 HD2 PHE B 12 9.035 -1.735 -17.284 1.00 30.33 H new ATOM 0 HE1 PHE B 12 9.495 3.066 -18.251 1.00 33.42 H new ATOM 0 HE2 PHE B 12 11.114 -0.562 -16.704 1.00 71.14 H new ATOM 0 HZ PHE B 12 11.350 1.841 -17.191 1.00 70.44 H new ATOM 469 N GLY B 13 4.625 0.775 -15.856 1.00 54.30 N ATOM 470 CA GLY B 13 4.685 1.222 -14.477 1.00 30.25 C ATOM 471 C GLY B 13 3.787 0.410 -13.565 1.00 14.15 C ATOM 472 O GLY B 13 4.093 -0.737 -13.238 1.00 43.31 O ATOM 0 H GLY B 13 3.686 0.735 -16.253 1.00 54.30 H new ATOM 0 HA2 GLY B 13 5.713 1.157 -14.121 1.00 30.25 H new ATOM 0 HA3 GLY B 13 4.396 2.272 -14.426 1.00 30.25 H new ATOM 476 N LYS B 14 2.674 1.006 -13.150 1.00 33.11 N ATOM 477 CA LYS B 14 1.727 0.332 -12.269 1.00 51.03 C ATOM 478 C LYS B 14 1.469 -1.096 -12.738 1.00 65.43 C ATOM 479 O LYS B 14 1.126 -1.969 -11.942 1.00 54.02 O ATOM 480 CB LYS B 14 0.409 1.108 -12.215 1.00 33.43 C ATOM 481 CG LYS B 14 0.559 2.526 -11.693 1.00 51.23 C ATOM 482 CD LYS B 14 1.194 2.549 -10.313 1.00 65.13 C ATOM 483 CE LYS B 14 1.189 3.949 -9.720 1.00 13.40 C ATOM 484 NZ LYS B 14 0.474 3.996 -8.414 1.00 63.52 N ATOM 0 H LYS B 14 2.406 1.955 -13.410 1.00 33.11 H new ATOM 0 HA LYS B 14 2.161 0.295 -11.270 1.00 51.03 H new ATOM 0 HB2 LYS B 14 -0.024 1.142 -13.215 1.00 33.43 H new ATOM 0 HB3 LYS B 14 -0.295 0.569 -11.581 1.00 33.43 H new ATOM 0 HG2 LYS B 14 1.169 3.106 -12.385 1.00 51.23 H new ATOM 0 HG3 LYS B 14 -0.419 3.005 -11.652 1.00 51.23 H new ATOM 0 HD2 LYS B 14 0.654 1.871 -9.652 1.00 65.13 H new ATOM 0 HD3 LYS B 14 2.219 2.184 -10.377 1.00 65.13 H new ATOM 0 HE2 LYS B 14 2.216 4.290 -9.584 1.00 13.40 H new ATOM 0 HE3 LYS B 14 0.714 4.638 -10.419 1.00 13.40 H new ATOM 0 HZ1 LYS B 14 0.135 4.963 -8.238 1.00 63.52 H new ATOM 0 HZ2 LYS B 14 -0.336 3.344 -8.438 1.00 63.52 H new ATOM 0 HZ3 LYS B 14 1.123 3.713 -7.652 1.00 63.52 H new ATOM 498 N GLY B 15 1.640 -1.328 -14.037 1.00 32.25 N ATOM 499 CA GLY B 15 1.423 -2.653 -14.588 1.00 52.23 C ATOM 500 C GLY B 15 1.940 -3.751 -13.680 1.00 52.13 C ATOM 501 O GLY B 15 1.384 -4.848 -13.642 1.00 53.41 O ATOM 0 H GLY B 15 1.925 -0.622 -14.716 1.00 32.25 H new ATOM 0 HA2 GLY B 15 0.357 -2.801 -14.761 1.00 52.23 H new ATOM 0 HA3 GLY B 15 1.916 -2.725 -15.557 1.00 52.23 H new ATOM 505 N GLY B 16 3.009 -3.456 -12.947 1.00 64.43 N ATOM 506 CA GLY B 16 3.585 -4.438 -12.047 1.00 32.13 C ATOM 507 C GLY B 16 2.680 -4.746 -10.870 1.00 70.11 C ATOM 508 O GLY B 16 2.979 -5.626 -10.062 1.00 53.45 O ATOM 0 H GLY B 16 3.486 -2.555 -12.960 1.00 64.43 H new ATOM 0 HA2 GLY B 16 3.786 -5.357 -12.597 1.00 32.13 H new ATOM 0 HA3 GLY B 16 4.543 -4.071 -11.679 1.00 32.13 H new