USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 ARG N :NH3+ 153:sc= 0.0196 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 18 MET CE :methyl -166:sc= 0 (180deg=-0.293) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.719 -3.215 -0.759 1.00 63.13 N ATOM 2 CA ARG A 1 0.219 -2.316 -1.422 1.00 35.11 C ATOM 3 C ARG A 1 1.168 -3.093 -2.329 1.00 23.21 C ATOM 4 O ARG A 1 1.111 -4.320 -2.399 1.00 25.12 O ATOM 5 CB ARG A 1 1.019 -1.525 -0.386 1.00 31.14 C ATOM 6 CG ARG A 1 0.768 -0.027 -0.436 1.00 52.12 C ATOM 7 CD ARG A 1 -0.372 0.378 0.485 1.00 1.35 C ATOM 8 NE ARG A 1 -0.614 1.818 0.456 1.00 55.25 N ATOM 9 CZ ARG A 1 -1.284 2.470 1.399 1.00 12.43 C ATOM 10 NH1 ARG A 1 -1.775 1.815 2.442 1.00 61.31 N ATOM 11 NH2 ARG A 1 -1.464 3.781 1.301 1.00 3.44 N ATOM 0 H1 ARG A 1 -1.025 -2.795 0.142 1.00 63.13 H new ATOM 0 H2 ARG A 1 -1.547 -3.365 -1.370 1.00 63.13 H new ATOM 0 H3 ARG A 1 -0.255 -4.127 -0.576 1.00 63.13 H new ATOM 0 HA ARG A 1 -0.354 -1.621 -2.036 1.00 35.11 H new ATOM 0 HB2 ARG A 1 0.772 -1.893 0.610 1.00 31.14 H new ATOM 0 HB3 ARG A 1 2.082 -1.712 -0.540 1.00 31.14 H new ATOM 0 HG2 ARG A 1 1.675 0.505 -0.149 1.00 52.12 H new ATOM 0 HG3 ARG A 1 0.534 0.270 -1.458 1.00 52.12 H new ATOM 0 HD2 ARG A 1 -1.280 -0.148 0.191 1.00 1.35 H new ATOM 0 HD3 ARG A 1 -0.141 0.070 1.505 1.00 1.35 H new ATOM 0 HE ARG A 1 -0.248 2.352 -0.332 1.00 55.25 H new ATOM 0 HH11 ARG A 1 -1.639 0.807 2.522 1.00 61.31 H new ATOM 0 HH12 ARG A 1 -2.289 2.319 3.165 1.00 61.31 H new ATOM 0 HH21 ARG A 1 -1.088 4.289 0.501 1.00 3.44 H new ATOM 0 HH22 ARG A 1 -1.979 4.281 2.026 1.00 3.44 H new ATOM 25 N GLY A 2 2.041 -2.369 -3.023 1.00 0.20 N ATOM 26 CA GLY A 2 2.990 -3.007 -3.917 1.00 11.33 C ATOM 27 C GLY A 2 2.548 -2.953 -5.366 1.00 1.33 C ATOM 28 O GLY A 2 1.511 -2.371 -5.685 1.00 71.01 O ATOM 0 H GLY A 2 2.108 -1.352 -2.982 1.00 0.20 H new ATOM 0 HA2 GLY A 2 3.961 -2.521 -3.818 1.00 11.33 H new ATOM 0 HA3 GLY A 2 3.122 -4.047 -3.619 1.00 11.33 H new ATOM 32 N CYS A 3 3.337 -3.559 -6.246 1.00 63.12 N ATOM 33 CA CYS A 3 3.024 -3.576 -7.670 1.00 31.52 C ATOM 34 C CYS A 3 2.427 -4.920 -8.079 1.00 50.11 C ATOM 35 O CYS A 3 2.874 -5.974 -7.626 1.00 11.34 O ATOM 36 CB CYS A 3 4.282 -3.293 -8.494 1.00 15.43 C ATOM 37 SG CYS A 3 5.253 -1.870 -7.901 1.00 25.52 S ATOM 0 H CYS A 3 4.199 -4.045 -5.998 1.00 63.12 H new ATOM 0 HA CYS A 3 2.288 -2.796 -7.864 1.00 31.52 H new ATOM 0 HB2 CYS A 3 4.915 -4.180 -8.487 1.00 15.43 H new ATOM 0 HB3 CYS A 3 3.993 -3.116 -9.530 1.00 15.43 H new ATOM 42 N TYR A 4 1.415 -4.874 -8.939 1.00 4.02 N ATOM 43 CA TYR A 4 0.755 -6.087 -9.408 1.00 4.51 C ATOM 44 C TYR A 4 0.495 -6.019 -10.910 1.00 12.34 C ATOM 45 O TYR A 4 0.439 -4.937 -11.495 1.00 2.53 O ATOM 46 CB TYR A 4 -0.562 -6.298 -8.659 1.00 43.44 C ATOM 47 CG TYR A 4 -1.463 -5.083 -8.665 1.00 24.22 C ATOM 48 CD1 TYR A 4 -1.364 -4.117 -7.671 1.00 55.11 C ATOM 49 CD2 TYR A 4 -2.412 -4.902 -9.663 1.00 33.54 C ATOM 50 CE1 TYR A 4 -2.186 -3.006 -7.671 1.00 62.04 C ATOM 51 CE2 TYR A 4 -3.237 -3.794 -9.672 1.00 23.13 C ATOM 52 CZ TYR A 4 -3.120 -2.849 -8.674 1.00 41.10 C ATOM 53 OH TYR A 4 -3.940 -1.744 -8.679 1.00 33.12 O ATOM 0 H TYR A 4 1.034 -4.010 -9.325 1.00 4.02 H new ATOM 0 HA TYR A 4 1.416 -6.931 -9.210 1.00 4.51 H new ATOM 0 HB2 TYR A 4 -1.095 -7.137 -9.107 1.00 43.44 H new ATOM 0 HB3 TYR A 4 -0.344 -6.573 -7.627 1.00 43.44 H new ATOM 0 HD1 TYR A 4 -0.633 -4.236 -6.885 1.00 55.11 H new ATOM 0 HD2 TYR A 4 -2.507 -5.640 -10.446 1.00 33.54 H new ATOM 0 HE1 TYR A 4 -2.098 -2.265 -6.890 1.00 62.04 H new ATOM 0 HE2 TYR A 4 -3.969 -3.668 -10.456 1.00 23.13 H new ATOM 0 HH TYR A 4 -4.540 -1.785 -9.453 1.00 33.12 H new ATOM 63 N THR A 5 0.335 -7.184 -11.529 1.00 74.20 N ATOM 64 CA THR A 5 0.080 -7.259 -12.962 1.00 62.41 C ATOM 65 C THR A 5 -1.401 -7.483 -13.247 1.00 4.33 C ATOM 66 O THR A 5 -2.030 -8.361 -12.657 1.00 12.35 O ATOM 67 CB THR A 5 0.894 -8.391 -13.618 1.00 52.24 C ATOM 68 OG1 THR A 5 2.295 -8.129 -13.483 1.00 40.44 O ATOM 69 CG2 THR A 5 0.538 -8.529 -15.091 1.00 42.11 C ATOM 0 H THR A 5 0.378 -8.089 -11.060 1.00 74.20 H new ATOM 0 HA THR A 5 0.388 -6.304 -13.388 1.00 62.41 H new ATOM 0 HB THR A 5 0.650 -9.325 -13.112 1.00 52.24 H new ATOM 0 HG1 THR A 5 2.805 -8.854 -13.901 1.00 40.44 H new ATOM 0 HG21 THR A 5 1.125 -9.334 -15.533 1.00 42.11 H new ATOM 0 HG22 THR A 5 -0.523 -8.757 -15.189 1.00 42.11 H new ATOM 0 HG23 THR A 5 0.757 -7.594 -15.607 1.00 42.11 H new ATOM 77 N ARG A 6 -1.951 -6.683 -14.155 1.00 30.34 N ATOM 78 CA ARG A 6 -3.359 -6.794 -14.517 1.00 1.02 C ATOM 79 C ARG A 6 -3.538 -6.725 -16.031 1.00 22.04 C ATOM 80 O ARG A 6 -2.811 -6.010 -16.721 1.00 4.24 O ATOM 81 CB ARG A 6 -4.169 -5.683 -13.846 1.00 20.33 C ATOM 82 CG ARG A 6 -4.457 -5.943 -12.376 1.00 52.30 C ATOM 83 CD ARG A 6 -5.740 -6.739 -12.192 1.00 4.01 C ATOM 84 NE ARG A 6 -6.813 -5.925 -11.627 1.00 62.32 N ATOM 85 CZ ARG A 6 -8.061 -6.354 -11.481 1.00 74.41 C ATOM 86 NH1 ARG A 6 -8.392 -7.583 -11.856 1.00 1.51 N ATOM 87 NH2 ARG A 6 -8.982 -5.555 -10.959 1.00 14.43 N ATOM 0 H ARG A 6 -1.443 -5.952 -14.653 1.00 30.34 H new ATOM 0 HA ARG A 6 -3.723 -7.761 -14.169 1.00 1.02 H new ATOM 0 HB2 ARG A 6 -3.627 -4.742 -13.941 1.00 20.33 H new ATOM 0 HB3 ARG A 6 -5.113 -5.562 -14.377 1.00 20.33 H new ATOM 0 HG2 ARG A 6 -3.623 -6.487 -11.931 1.00 52.30 H new ATOM 0 HG3 ARG A 6 -4.537 -4.994 -11.846 1.00 52.30 H new ATOM 0 HD2 ARG A 6 -6.058 -7.141 -13.154 1.00 4.01 H new ATOM 0 HD3 ARG A 6 -5.548 -7.590 -11.538 1.00 4.01 H new ATOM 0 HE ARG A 6 -6.592 -4.975 -11.328 1.00 62.32 H new ATOM 0 HH11 ARG A 6 -7.687 -8.201 -12.258 1.00 1.51 H new ATOM 0 HH12 ARG A 6 -9.352 -7.910 -11.743 1.00 1.51 H new ATOM 0 HH21 ARG A 6 -8.732 -4.610 -10.669 1.00 14.43 H new ATOM 0 HH22 ARG A 6 -9.940 -5.886 -10.847 1.00 14.43 H new ATOM 101 N CYS A 7 -4.510 -7.473 -16.541 1.00 20.40 N ATOM 102 CA CYS A 7 -4.785 -7.499 -17.972 1.00 43.15 C ATOM 103 C CYS A 7 -6.222 -7.073 -18.258 1.00 41.22 C ATOM 104 O CYS A 7 -6.996 -6.807 -17.338 1.00 44.34 O ATOM 105 CB CYS A 7 -4.535 -8.899 -18.536 1.00 63.12 C ATOM 106 SG CYS A 7 -3.029 -9.701 -17.896 1.00 15.44 S ATOM 0 H CYS A 7 -5.121 -8.070 -15.984 1.00 20.40 H new ATOM 0 HA CYS A 7 -4.112 -6.793 -18.458 1.00 43.15 H new ATOM 0 HB2 CYS A 7 -5.394 -9.530 -18.308 1.00 63.12 H new ATOM 0 HB3 CYS A 7 -4.466 -8.835 -19.622 1.00 63.12 H new ATOM 111 N TRP A 8 -6.571 -7.011 -19.538 1.00 11.10 N ATOM 112 CA TRP A 8 -7.915 -6.617 -19.945 1.00 72.41 C ATOM 113 C TRP A 8 -8.149 -6.926 -21.420 1.00 15.22 C ATOM 114 O TRP A 8 -7.234 -6.830 -22.238 1.00 31.24 O ATOM 115 CB TRP A 8 -8.134 -5.127 -19.682 1.00 12.30 C ATOM 116 CG TRP A 8 -7.349 -4.240 -20.600 1.00 44.20 C ATOM 117 CD1 TRP A 8 -7.809 -3.603 -21.717 1.00 60.32 C ATOM 118 CD2 TRP A 8 -5.965 -3.893 -20.480 1.00 64.51 C ATOM 119 NE1 TRP A 8 -6.794 -2.882 -22.299 1.00 74.11 N ATOM 120 CE2 TRP A 8 -5.653 -3.043 -21.559 1.00 11.11 C ATOM 121 CE3 TRP A 8 -4.959 -4.217 -19.566 1.00 22.23 C ATOM 122 CZ2 TRP A 8 -4.378 -2.515 -21.746 1.00 54.02 C ATOM 123 CZ3 TRP A 8 -3.694 -3.693 -19.753 1.00 51.31 C ATOM 124 CH2 TRP A 8 -3.413 -2.849 -20.836 1.00 1.33 C ATOM 0 H TRP A 8 -5.943 -7.228 -20.311 1.00 11.10 H new ATOM 0 HA TRP A 8 -8.629 -7.191 -19.355 1.00 72.41 H new ATOM 0 HB2 TRP A 8 -9.195 -4.899 -19.787 1.00 12.30 H new ATOM 0 HB3 TRP A 8 -7.861 -4.903 -18.651 1.00 12.30 H new ATOM 0 HD1 TRP A 8 -8.822 -3.658 -22.088 1.00 60.32 H new ATOM 0 HE1 TRP A 8 -6.877 -2.318 -23.145 1.00 74.11 H new ATOM 0 HE3 TRP A 8 -5.166 -4.866 -18.728 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 -4.159 -1.865 -22.580 1.00 54.02 H new ATOM 0 HZ3 TRP A 8 -2.909 -3.938 -19.053 1.00 51.31 H new ATOM 0 HH2 TRP A 8 -2.415 -2.454 -20.954 1.00 1.33 H new ATOM 135 N LYS A 9 -9.381 -7.296 -21.754 1.00 50.00 N ATOM 136 CA LYS A 9 -9.737 -7.617 -23.131 1.00 63.21 C ATOM 137 C LYS A 9 -10.198 -6.370 -23.879 1.00 34.43 C ATOM 138 O LYS A 9 -11.383 -6.037 -23.878 1.00 15.02 O ATOM 139 CB LYS A 9 -10.838 -8.679 -23.161 1.00 21.54 C ATOM 140 CG LYS A 9 -10.443 -9.984 -22.491 1.00 24.12 C ATOM 141 CD LYS A 9 -11.557 -10.516 -21.605 1.00 63.21 C ATOM 142 CE LYS A 9 -11.004 -11.297 -20.423 1.00 21.51 C ATOM 143 NZ LYS A 9 -11.169 -12.766 -20.603 1.00 32.43 N ATOM 0 H LYS A 9 -10.150 -7.381 -21.089 1.00 50.00 H new ATOM 0 HA LYS A 9 -8.849 -8.009 -23.627 1.00 63.21 H new ATOM 0 HB2 LYS A 9 -11.727 -8.283 -22.670 1.00 21.54 H new ATOM 0 HB3 LYS A 9 -11.109 -8.880 -24.197 1.00 21.54 H new ATOM 0 HG2 LYS A 9 -10.197 -10.725 -23.252 1.00 24.12 H new ATOM 0 HG3 LYS A 9 -9.544 -9.830 -21.894 1.00 24.12 H new ATOM 0 HD2 LYS A 9 -12.163 -9.686 -21.242 1.00 63.21 H new ATOM 0 HD3 LYS A 9 -12.214 -11.158 -22.191 1.00 63.21 H new ATOM 0 HE2 LYS A 9 -9.947 -11.063 -20.296 1.00 21.51 H new ATOM 0 HE3 LYS A 9 -11.512 -10.984 -19.511 1.00 21.51 H new ATOM 0 HZ1 LYS A 9 -10.780 -13.263 -19.776 1.00 32.43 H new ATOM 0 HZ2 LYS A 9 -12.179 -12.993 -20.699 1.00 32.43 H new ATOM 0 HZ3 LYS A 9 -10.663 -13.070 -21.459 1.00 32.43 H new ATOM 157 N VAL A 10 -9.255 -5.686 -24.518 1.00 10.55 N ATOM 158 CA VAL A 10 -9.566 -4.477 -25.272 1.00 3.04 C ATOM 159 C VAL A 10 -9.926 -4.808 -26.715 1.00 54.45 C ATOM 160 O VAL A 10 -9.475 -5.812 -27.265 1.00 12.32 O ATOM 161 CB VAL A 10 -8.383 -3.490 -25.262 1.00 71.25 C ATOM 162 CG1 VAL A 10 -7.106 -4.183 -25.711 1.00 64.30 C ATOM 163 CG2 VAL A 10 -8.686 -2.289 -26.145 1.00 3.41 C ATOM 0 H VAL A 10 -8.269 -5.948 -24.529 1.00 10.55 H new ATOM 0 HA VAL A 10 -10.422 -4.011 -24.785 1.00 3.04 H new ATOM 0 HB VAL A 10 -8.236 -3.135 -24.242 1.00 71.25 H new ATOM 0 HG11 VAL A 10 -6.281 -3.470 -25.698 1.00 64.30 H new ATOM 0 HG12 VAL A 10 -6.883 -5.009 -25.035 1.00 64.30 H new ATOM 0 HG13 VAL A 10 -7.237 -4.567 -26.723 1.00 64.30 H new ATOM 0 HG21 VAL A 10 -7.840 -1.602 -26.127 1.00 3.41 H new ATOM 0 HG22 VAL A 10 -8.860 -2.624 -27.168 1.00 3.41 H new ATOM 0 HG23 VAL A 10 -9.576 -1.780 -25.774 1.00 3.41 H new ATOM 173 N GLY A 11 -10.743 -3.955 -27.326 1.00 55.40 N ATOM 174 CA GLY A 11 -11.151 -4.173 -28.702 1.00 31.24 C ATOM 175 C GLY A 11 -11.695 -5.569 -28.930 1.00 70.41 C ATOM 176 O GLY A 11 -12.094 -6.250 -27.985 1.00 11.21 O ATOM 0 H GLY A 11 -11.130 -3.117 -26.892 1.00 55.40 H new ATOM 0 HA2 GLY A 11 -11.912 -3.441 -28.973 1.00 31.24 H new ATOM 0 HA3 GLY A 11 -10.299 -4.006 -29.361 1.00 31.24 H new ATOM 180 N ARG A 12 -11.713 -5.997 -30.188 1.00 62.23 N ATOM 181 CA ARG A 12 -12.215 -7.320 -30.538 1.00 61.53 C ATOM 182 C ARG A 12 -11.247 -8.039 -31.474 1.00 74.02 C ATOM 183 O ARG A 12 -11.640 -8.530 -32.532 1.00 14.44 O ATOM 184 CB ARG A 12 -13.591 -7.209 -31.197 1.00 61.33 C ATOM 185 CG ARG A 12 -13.593 -6.370 -32.465 1.00 33.05 C ATOM 186 CD ARG A 12 -13.900 -4.911 -32.166 1.00 2.23 C ATOM 187 NE ARG A 12 -14.746 -4.308 -33.192 1.00 34.12 N ATOM 188 CZ ARG A 12 -15.239 -3.077 -33.108 1.00 73.41 C ATOM 189 NH1 ARG A 12 -14.971 -2.323 -32.052 1.00 0.43 N ATOM 190 NH2 ARG A 12 -16.002 -2.599 -34.083 1.00 30.20 N ATOM 0 H ARG A 12 -11.386 -5.447 -30.982 1.00 62.23 H new ATOM 0 HA ARG A 12 -12.305 -7.901 -29.620 1.00 61.53 H new ATOM 0 HB2 ARG A 12 -13.953 -8.210 -31.433 1.00 61.33 H new ATOM 0 HB3 ARG A 12 -14.292 -6.776 -30.484 1.00 61.33 H new ATOM 0 HG2 ARG A 12 -12.622 -6.446 -32.955 1.00 33.05 H new ATOM 0 HG3 ARG A 12 -14.333 -6.763 -33.162 1.00 33.05 H new ATOM 0 HD2 ARG A 12 -14.395 -4.836 -31.198 1.00 2.23 H new ATOM 0 HD3 ARG A 12 -12.967 -4.352 -32.091 1.00 2.23 H new ATOM 0 HE ARG A 12 -14.971 -4.862 -34.018 1.00 34.12 H new ATOM 0 HH11 ARG A 12 -14.385 -2.687 -31.301 1.00 0.43 H new ATOM 0 HH12 ARG A 12 -15.351 -1.378 -31.990 1.00 0.43 H new ATOM 0 HH21 ARG A 12 -16.210 -3.177 -34.897 1.00 30.20 H new ATOM 0 HH22 ARG A 12 -16.380 -1.654 -34.018 1.00 30.20 H new ATOM 204 N ASN A 13 -9.980 -8.096 -31.077 1.00 33.00 N ATOM 205 CA ASN A 13 -8.956 -8.753 -31.881 1.00 32.53 C ATOM 206 C ASN A 13 -7.711 -9.039 -31.047 1.00 44.22 C ATOM 207 O ASN A 13 -6.595 -8.704 -31.444 1.00 72.42 O ATOM 208 CB ASN A 13 -8.589 -7.885 -33.086 1.00 71.50 C ATOM 209 CG ASN A 13 -8.091 -8.707 -34.260 1.00 11.34 C ATOM 210 OD1 ASN A 13 -6.909 -9.042 -34.340 1.00 51.52 O ATOM 211 ND2 ASN A 13 -8.993 -9.035 -35.177 1.00 73.01 N ATOM 0 H ASN A 13 -9.638 -7.695 -30.204 1.00 33.00 H new ATOM 0 HA ASN A 13 -9.360 -9.701 -32.235 1.00 32.53 H new ATOM 0 HB2 ASN A 13 -9.461 -7.308 -33.394 1.00 71.50 H new ATOM 0 HB3 ASN A 13 -7.820 -7.170 -32.794 1.00 71.50 H new ATOM 0 HD21 ASN A 13 -8.717 -9.587 -35.989 1.00 73.01 H new ATOM 0 HD22 ASN A 13 -9.962 -8.735 -35.069 1.00 73.01 H new ATOM 218 N GLY A 14 -7.910 -9.660 -29.889 1.00 23.33 N ATOM 219 CA GLY A 14 -6.794 -9.981 -29.017 1.00 52.25 C ATOM 220 C GLY A 14 -6.915 -9.325 -27.656 1.00 21.50 C ATOM 221 O GLY A 14 -7.934 -8.708 -27.345 1.00 64.10 O ATOM 0 H GLY A 14 -8.824 -9.947 -29.538 1.00 23.33 H new ATOM 0 HA2 GLY A 14 -6.734 -11.062 -28.892 1.00 52.25 H new ATOM 0 HA3 GLY A 14 -5.865 -9.663 -29.489 1.00 52.25 H new ATOM 225 N ARG A 15 -5.874 -9.461 -26.841 1.00 44.14 N ATOM 226 CA ARG A 15 -5.869 -8.879 -25.504 1.00 62.55 C ATOM 227 C ARG A 15 -4.529 -8.212 -25.207 1.00 14.21 C ATOM 228 O ARG A 15 -3.589 -8.303 -25.996 1.00 52.14 O ATOM 229 CB ARG A 15 -6.159 -9.955 -24.456 1.00 65.32 C ATOM 230 CG ARG A 15 -7.603 -10.428 -24.452 1.00 12.34 C ATOM 231 CD ARG A 15 -7.703 -11.913 -24.140 1.00 4.22 C ATOM 232 NE ARG A 15 -7.347 -12.739 -25.290 1.00 45.34 N ATOM 233 CZ ARG A 15 -7.516 -14.056 -25.330 1.00 50.43 C ATOM 234 NH1 ARG A 15 -8.034 -14.693 -24.289 1.00 51.53 N ATOM 235 NH2 ARG A 15 -7.167 -14.738 -26.414 1.00 34.04 N ATOM 0 H ARG A 15 -5.023 -9.969 -27.083 1.00 44.14 H new ATOM 0 HA ARG A 15 -6.650 -8.120 -25.462 1.00 62.55 H new ATOM 0 HB2 ARG A 15 -5.506 -10.809 -24.635 1.00 65.32 H new ATOM 0 HB3 ARG A 15 -5.911 -9.565 -23.469 1.00 65.32 H new ATOM 0 HG2 ARG A 15 -8.170 -9.861 -23.714 1.00 12.34 H new ATOM 0 HG3 ARG A 15 -8.055 -10.228 -25.424 1.00 12.34 H new ATOM 0 HD2 ARG A 15 -7.046 -12.153 -23.304 1.00 4.22 H new ATOM 0 HD3 ARG A 15 -8.719 -12.149 -23.825 1.00 4.22 H new ATOM 0 HE ARG A 15 -6.946 -12.280 -26.108 1.00 45.34 H new ATOM 0 HH11 ARG A 15 -8.304 -14.172 -23.455 1.00 51.53 H new ATOM 0 HH12 ARG A 15 -8.163 -15.704 -24.322 1.00 51.53 H new ATOM 0 HH21 ARG A 15 -6.769 -14.251 -27.217 1.00 34.04 H new ATOM 0 HH22 ARG A 15 -7.297 -15.749 -26.444 1.00 34.04 H new ATOM 249 N VAL A 16 -4.450 -7.540 -24.063 1.00 11.14 N ATOM 250 CA VAL A 16 -3.226 -6.857 -23.660 1.00 73.30 C ATOM 251 C VAL A 16 -3.116 -6.777 -22.142 1.00 23.34 C ATOM 252 O VAL A 16 -4.113 -6.589 -21.444 1.00 50.45 O ATOM 253 CB VAL A 16 -3.160 -5.434 -24.244 1.00 45.34 C ATOM 254 CG1 VAL A 16 -2.049 -4.635 -23.580 1.00 23.13 C ATOM 255 CG2 VAL A 16 -2.961 -5.486 -25.752 1.00 14.23 C ATOM 0 H VAL A 16 -5.219 -7.454 -23.399 1.00 11.14 H new ATOM 0 HA VAL A 16 -2.393 -7.442 -24.051 1.00 73.30 H new ATOM 0 HB VAL A 16 -4.107 -4.933 -24.042 1.00 45.34 H new ATOM 0 HG11 VAL A 16 -2.018 -3.632 -24.006 1.00 23.13 H new ATOM 0 HG12 VAL A 16 -2.239 -4.569 -22.509 1.00 23.13 H new ATOM 0 HG13 VAL A 16 -1.093 -5.131 -23.749 1.00 23.13 H new ATOM 0 HG21 VAL A 16 -2.917 -4.472 -26.148 1.00 14.23 H new ATOM 0 HG22 VAL A 16 -2.030 -6.005 -25.978 1.00 14.23 H new ATOM 0 HG23 VAL A 16 -3.794 -6.019 -26.211 1.00 14.23 H new ATOM 265 N CYS A 17 -1.896 -6.922 -21.634 1.00 40.54 N ATOM 266 CA CYS A 17 -1.653 -6.866 -20.198 1.00 51.30 C ATOM 267 C CYS A 17 -0.649 -5.768 -19.858 1.00 53.33 C ATOM 268 O CYS A 17 0.258 -5.480 -20.638 1.00 3.31 O ATOM 269 CB CYS A 17 -1.139 -8.216 -19.694 1.00 10.43 C ATOM 270 SG CYS A 17 -1.470 -8.525 -17.929 1.00 73.44 S ATOM 0 H CYS A 17 -1.060 -7.079 -22.197 1.00 40.54 H new ATOM 0 HA CYS A 17 -2.597 -6.636 -19.704 1.00 51.30 H new ATOM 0 HB2 CYS A 17 -1.597 -9.010 -20.283 1.00 10.43 H new ATOM 0 HB3 CYS A 17 -0.064 -8.271 -19.866 1.00 10.43 H new ATOM 275 N MET A 18 -0.820 -5.159 -18.689 1.00 42.13 N ATOM 276 CA MET A 18 0.072 -4.094 -18.246 1.00 10.34 C ATOM 277 C MET A 18 0.433 -4.265 -16.774 1.00 24.14 C ATOM 278 O MET A 18 -0.356 -4.789 -15.988 1.00 34.10 O ATOM 279 CB MET A 18 -0.581 -2.728 -18.467 1.00 4.21 C ATOM 280 CG MET A 18 -1.630 -2.379 -17.424 1.00 22.44 C ATOM 281 SD MET A 18 -2.669 -0.992 -17.920 1.00 4.33 S ATOM 282 CE MET A 18 -3.360 -0.505 -16.341 1.00 3.43 C ATOM 0 H MET A 18 -1.567 -5.385 -18.032 1.00 42.13 H new ATOM 0 HA MET A 18 0.987 -4.151 -18.836 1.00 10.34 H new ATOM 0 HB2 MET A 18 0.193 -1.960 -18.463 1.00 4.21 H new ATOM 0 HB3 MET A 18 -1.043 -2.711 -19.454 1.00 4.21 H new ATOM 0 HG2 MET A 18 -2.258 -3.251 -17.240 1.00 22.44 H new ATOM 0 HG3 MET A 18 -1.135 -2.139 -16.483 1.00 22.44 H new ATOM 0 HE1 MET A 18 -4.202 0.167 -16.504 1.00 3.43 H new ATOM 0 HE2 MET A 18 -3.701 -1.390 -15.805 1.00 3.43 H new ATOM 0 HE3 MET A 18 -2.598 0.005 -15.752 1.00 3.43 H new ATOM 292 N ARG A 19 1.631 -3.821 -16.407 1.00 41.43 N ATOM 293 CA ARG A 19 2.097 -3.927 -15.030 1.00 11.41 C ATOM 294 C ARG A 19 1.863 -2.621 -14.275 1.00 21.31 C ATOM 295 O ARG A 19 2.741 -1.760 -14.216 1.00 53.15 O ATOM 296 CB ARG A 19 3.583 -4.287 -14.998 1.00 61.50 C ATOM 297 CG ARG A 19 4.445 -3.396 -15.877 1.00 62.53 C ATOM 298 CD ARG A 19 5.683 -2.913 -15.137 1.00 73.23 C ATOM 299 NE ARG A 19 6.888 -3.025 -15.955 1.00 32.55 N ATOM 300 CZ ARG A 19 8.114 -2.820 -15.487 1.00 63.24 C ATOM 301 NH1 ARG A 19 8.297 -2.494 -14.215 1.00 72.23 N ATOM 302 NH2 ARG A 19 9.161 -2.941 -16.293 1.00 64.43 N ATOM 0 H ARG A 19 2.297 -3.384 -17.045 1.00 41.43 H new ATOM 0 HA ARG A 19 1.528 -4.717 -14.540 1.00 11.41 H new ATOM 0 HB2 ARG A 19 3.941 -4.225 -13.970 1.00 61.50 H new ATOM 0 HB3 ARG A 19 3.704 -5.323 -15.316 1.00 61.50 H new ATOM 0 HG2 ARG A 19 4.745 -3.944 -16.770 1.00 62.53 H new ATOM 0 HG3 ARG A 19 3.861 -2.538 -16.211 1.00 62.53 H new ATOM 0 HD2 ARG A 19 5.544 -1.874 -14.837 1.00 73.23 H new ATOM 0 HD3 ARG A 19 5.809 -3.494 -14.224 1.00 73.23 H new ATOM 0 HE ARG A 19 6.782 -3.274 -16.938 1.00 32.55 H new ATOM 0 HH11 ARG A 19 7.495 -2.400 -13.592 1.00 72.23 H new ATOM 0 HH12 ARG A 19 9.240 -2.337 -13.859 1.00 72.23 H new ATOM 0 HH21 ARG A 19 9.024 -3.191 -17.272 1.00 64.43 H new ATOM 0 HH22 ARG A 19 10.102 -2.783 -15.933 1.00 64.43 H new ATOM 316 N VAL A 20 0.673 -2.482 -13.699 1.00 4.14 N ATOM 317 CA VAL A 20 0.324 -1.282 -12.947 1.00 31.41 C ATOM 318 C VAL A 20 0.812 -1.376 -11.506 1.00 10.54 C ATOM 319 O VAL A 20 0.720 -2.429 -10.874 1.00 41.31 O ATOM 320 CB VAL A 20 -1.198 -1.043 -12.948 1.00 4.03 C ATOM 321 CG1 VAL A 20 -1.907 -2.113 -12.133 1.00 32.44 C ATOM 322 CG2 VAL A 20 -1.518 0.345 -12.414 1.00 53.13 C ATOM 0 H VAL A 20 -0.065 -3.185 -13.739 1.00 4.14 H new ATOM 0 HA VAL A 20 0.816 -0.444 -13.440 1.00 31.41 H new ATOM 0 HB VAL A 20 -1.558 -1.105 -13.975 1.00 4.03 H new ATOM 0 HG11 VAL A 20 -2.981 -1.928 -12.145 1.00 32.44 H new ATOM 0 HG12 VAL A 20 -1.703 -3.093 -12.564 1.00 32.44 H new ATOM 0 HG13 VAL A 20 -1.546 -2.086 -11.105 1.00 32.44 H new ATOM 0 HG21 VAL A 20 -2.597 0.498 -12.421 1.00 53.13 H new ATOM 0 HG22 VAL A 20 -1.145 0.437 -11.394 1.00 53.13 H new ATOM 0 HG23 VAL A 20 -1.041 1.096 -13.044 1.00 53.13 H new ATOM 332 N CYS A 21 1.331 -0.266 -10.990 1.00 21.43 N ATOM 333 CA CYS A 21 1.834 -0.221 -9.622 1.00 63.22 C ATOM 334 C CYS A 21 1.232 0.956 -8.860 1.00 24.32 C ATOM 335 O CYS A 21 0.960 2.010 -9.436 1.00 32.44 O ATOM 336 CB CYS A 21 3.361 -0.117 -9.621 1.00 53.54 C ATOM 337 SG CYS A 21 4.113 -0.237 -7.967 1.00 23.01 S ATOM 0 H CYS A 21 1.414 0.614 -11.499 1.00 21.43 H new ATOM 0 HA CYS A 21 1.539 -1.144 -9.122 1.00 63.22 H new ATOM 0 HB2 CYS A 21 3.769 -0.907 -10.252 1.00 53.54 H new ATOM 0 HB3 CYS A 21 3.650 0.832 -10.072 1.00 53.54 H new ATOM 342 N THR A 22 1.027 0.769 -7.560 1.00 24.25 N ATOM 343 CA THR A 22 0.457 1.813 -6.718 1.00 4.12 C ATOM 344 C THR A 22 1.238 1.957 -5.416 1.00 53.12 C ATOM 345 O THR A 22 1.826 3.004 -5.146 1.00 2.43 O ATOM 346 CB THR A 22 -1.020 1.526 -6.389 1.00 24.55 C ATOM 347 OG1 THR A 22 -1.550 2.570 -5.564 1.00 70.54 O ATOM 348 CG2 THR A 22 -1.165 0.188 -5.678 1.00 52.31 C ATOM 0 H THR A 22 1.247 -0.096 -7.067 1.00 24.25 H new ATOM 0 HA THR A 22 0.521 2.744 -7.282 1.00 4.12 H new ATOM 0 HB THR A 22 -1.577 1.485 -7.325 1.00 24.55 H new ATOM 0 HG1 THR A 22 -2.490 2.381 -5.361 1.00 70.54 H new ATOM 0 HG21 THR A 22 -2.216 0.006 -5.455 1.00 52.31 H new ATOM 0 HG22 THR A 22 -0.787 -0.608 -6.320 1.00 52.31 H new ATOM 0 HG23 THR A 22 -0.595 0.206 -4.749 1.00 52.31 H new TER 356 THR A 22