USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 CYS N :NH3+ -133:sc= -0.0757 (180deg=-1.26) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0138 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.081) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.332 1.112 -2.951 1.00 63.41 N ATOM 2 CA CYS A 1 -1.223 0.619 -2.143 1.00 31.23 C ATOM 3 C CYS A 1 0.116 0.961 -2.790 1.00 20.15 C ATOM 4 O CYS A 1 0.819 0.097 -3.314 1.00 61.02 O ATOM 5 CB CYS A 1 -1.338 -0.895 -1.951 1.00 45.22 C ATOM 6 SG CYS A 1 -0.542 -1.515 -0.434 1.00 45.33 S ATOM 0 H1 CYS A 1 -3.015 1.603 -2.340 1.00 63.41 H new ATOM 0 H2 CYS A 1 -1.972 1.773 -3.669 1.00 63.41 H new ATOM 0 H3 CYS A 1 -2.801 0.312 -3.421 1.00 63.41 H new ATOM 0 HA CYS A 1 -1.271 1.107 -1.169 1.00 31.23 H new ATOM 0 HB2 CYS A 1 -2.393 -1.169 -1.933 1.00 45.22 H new ATOM 0 HB3 CYS A 1 -0.894 -1.394 -2.812 1.00 45.22 H new ATOM 11 N PRO A 2 0.479 2.252 -2.752 1.00 34.32 N ATOM 12 CA PRO A 2 1.735 2.738 -3.329 1.00 4.14 C ATOM 13 C PRO A 2 2.954 2.271 -2.540 1.00 1.41 C ATOM 14 O PRO A 2 2.905 2.154 -1.315 1.00 41.13 O ATOM 15 CB PRO A 2 1.597 4.260 -3.248 1.00 0.42 C ATOM 16 CG PRO A 2 0.647 4.495 -2.125 1.00 12.42 C ATOM 17 CD PRO A 2 -0.310 3.336 -2.143 1.00 33.32 C ATOM 0 HA PRO A 2 1.891 2.364 -4.341 1.00 4.14 H new ATOM 0 HB2 PRO A 2 2.559 4.735 -3.058 1.00 0.42 H new ATOM 0 HB3 PRO A 2 1.216 4.673 -4.182 1.00 0.42 H new ATOM 0 HG2 PRO A 2 1.175 4.551 -1.173 1.00 12.42 H new ATOM 0 HG3 PRO A 2 0.118 5.440 -2.252 1.00 12.42 H new ATOM 0 HD2 PRO A 2 -0.644 3.075 -1.139 1.00 33.32 H new ATOM 0 HD3 PRO A 2 -1.202 3.561 -2.727 1.00 33.32 H new ATOM 25 N ASP A 3 4.046 2.007 -3.249 1.00 30.02 N ATOM 26 CA ASP A 3 5.279 1.554 -2.614 1.00 54.43 C ATOM 27 C ASP A 3 6.385 1.366 -3.648 1.00 55.30 C ATOM 28 O ASP A 3 6.132 1.229 -4.845 1.00 42.32 O ATOM 29 CB ASP A 3 5.039 0.245 -1.862 1.00 32.33 C ATOM 30 CG ASP A 3 4.006 -0.633 -2.541 1.00 14.41 C ATOM 31 OD1 ASP A 3 4.054 -0.753 -3.783 1.00 74.31 O ATOM 32 OD2 ASP A 3 3.149 -1.199 -1.830 1.00 65.12 O ATOM 0 H ASP A 3 4.103 2.099 -4.263 1.00 30.02 H new ATOM 0 HA ASP A 3 5.596 2.318 -1.904 1.00 54.43 H new ATOM 0 HB2 ASP A 3 5.979 -0.301 -1.781 1.00 32.33 H new ATOM 0 HB3 ASP A 3 4.711 0.468 -0.847 1.00 32.33 H new ATOM 37 N PRO A 4 7.640 1.360 -3.177 1.00 44.40 N ATOM 38 CA PRO A 4 8.810 1.191 -4.044 1.00 62.40 C ATOM 39 C PRO A 4 8.912 -0.221 -4.611 1.00 32.44 C ATOM 40 O PRO A 4 9.200 -0.408 -5.793 1.00 1.51 O ATOM 41 CB PRO A 4 9.989 1.478 -3.110 1.00 55.12 C ATOM 42 CG PRO A 4 9.477 1.165 -1.747 1.00 34.43 C ATOM 43 CD PRO A 4 8.015 1.518 -1.762 1.00 1.33 C ATOM 0 HA PRO A 4 8.769 1.845 -4.915 1.00 62.40 H new ATOM 0 HB2 PRO A 4 10.852 0.861 -3.360 1.00 55.12 H new ATOM 0 HB3 PRO A 4 10.309 2.517 -3.184 1.00 55.12 H new ATOM 0 HG2 PRO A 4 9.621 0.111 -1.508 1.00 34.43 H new ATOM 0 HG3 PRO A 4 10.009 1.739 -0.989 1.00 34.43 H new ATOM 0 HD2 PRO A 4 7.436 0.858 -1.117 1.00 1.33 H new ATOM 0 HD3 PRO A 4 7.844 2.536 -1.412 1.00 1.33 H new ATOM 51 N VAL A 5 8.673 -1.214 -3.760 1.00 34.33 N ATOM 52 CA VAL A 5 8.736 -2.610 -4.176 1.00 74.13 C ATOM 53 C VAL A 5 7.513 -2.992 -5.003 1.00 63.45 C ATOM 54 O VAL A 5 6.424 -2.454 -4.806 1.00 51.21 O ATOM 55 CB VAL A 5 8.837 -3.554 -2.963 1.00 54.13 C ATOM 56 CG1 VAL A 5 7.561 -3.500 -2.137 1.00 74.42 C ATOM 57 CG2 VAL A 5 9.128 -4.976 -3.418 1.00 50.01 C ATOM 0 H VAL A 5 8.434 -1.077 -2.778 1.00 34.33 H new ATOM 0 HA VAL A 5 9.633 -2.718 -4.786 1.00 74.13 H new ATOM 0 HB VAL A 5 9.663 -3.222 -2.334 1.00 54.13 H new ATOM 0 HG11 VAL A 5 7.651 -4.173 -1.284 1.00 74.42 H new ATOM 0 HG12 VAL A 5 7.401 -2.482 -1.781 1.00 74.42 H new ATOM 0 HG13 VAL A 5 6.715 -3.806 -2.753 1.00 74.42 H new ATOM 0 HG21 VAL A 5 9.196 -5.630 -2.548 1.00 50.01 H new ATOM 0 HG22 VAL A 5 8.325 -5.321 -4.069 1.00 50.01 H new ATOM 0 HG23 VAL A 5 10.072 -4.998 -3.963 1.00 50.01 H new ATOM 67 N TYR A 6 7.701 -3.926 -5.930 1.00 3.32 N ATOM 68 CA TYR A 6 6.614 -4.380 -6.789 1.00 43.51 C ATOM 69 C TYR A 6 5.620 -5.232 -6.006 1.00 2.40 C ATOM 70 O TYR A 6 5.953 -6.318 -5.531 1.00 61.25 O ATOM 71 CB TYR A 6 7.169 -5.179 -7.970 1.00 0.45 C ATOM 72 CG TYR A 6 7.880 -4.327 -8.997 1.00 0.23 C ATOM 73 CD1 TYR A 6 7.227 -3.901 -10.147 1.00 12.23 C ATOM 74 CD2 TYR A 6 9.205 -3.949 -8.818 1.00 11.21 C ATOM 75 CE1 TYR A 6 7.872 -3.123 -11.088 1.00 45.14 C ATOM 76 CE2 TYR A 6 9.858 -3.170 -9.753 1.00 60.04 C ATOM 77 CZ TYR A 6 9.188 -2.760 -10.887 1.00 12.21 C ATOM 78 OH TYR A 6 9.835 -1.985 -11.822 1.00 23.11 O ATOM 0 H TYR A 6 8.596 -4.383 -6.105 1.00 3.32 H new ATOM 0 HA TYR A 6 6.092 -3.501 -7.167 1.00 43.51 H new ATOM 0 HB2 TYR A 6 7.860 -5.933 -7.595 1.00 0.45 H new ATOM 0 HB3 TYR A 6 6.350 -5.710 -8.455 1.00 0.45 H new ATOM 0 HD1 TYR A 6 6.197 -4.183 -10.308 1.00 12.23 H new ATOM 0 HD2 TYR A 6 9.733 -4.270 -7.932 1.00 11.21 H new ATOM 0 HE1 TYR A 6 7.349 -2.800 -11.976 1.00 45.14 H new ATOM 0 HE2 TYR A 6 10.888 -2.883 -9.597 1.00 60.04 H new ATOM 0 HH TYR A 6 10.755 -1.818 -11.528 1.00 23.11 H new ATOM 88 N THR A 7 4.396 -4.731 -5.875 1.00 12.53 N ATOM 89 CA THR A 7 3.352 -5.443 -5.150 1.00 32.45 C ATOM 90 C THR A 7 2.895 -6.679 -5.917 1.00 23.25 C ATOM 91 O THR A 7 3.366 -6.945 -7.023 1.00 1.11 O ATOM 92 CB THR A 7 2.134 -4.539 -4.884 1.00 53.45 C ATOM 93 OG1 THR A 7 1.845 -3.753 -6.046 1.00 43.32 O ATOM 94 CG2 THR A 7 2.388 -3.623 -3.697 1.00 2.22 C ATOM 0 H THR A 7 4.103 -3.834 -6.262 1.00 12.53 H new ATOM 0 HA THR A 7 3.783 -5.748 -4.196 1.00 32.45 H new ATOM 0 HB THR A 7 1.280 -5.176 -4.654 1.00 53.45 H new ATOM 0 HG1 THR A 7 1.068 -3.182 -5.870 1.00 43.32 H new ATOM 0 HG21 THR A 7 1.514 -2.994 -3.529 1.00 2.22 H new ATOM 0 HG22 THR A 7 2.579 -4.224 -2.808 1.00 2.22 H new ATOM 0 HG23 THR A 7 3.254 -2.993 -3.902 1.00 2.22 H new ATOM 102 N CYS A 8 1.975 -7.432 -5.323 1.00 2.12 N ATOM 103 CA CYS A 8 1.454 -8.640 -5.950 1.00 30.30 C ATOM 104 C CYS A 8 0.563 -8.295 -7.140 1.00 45.21 C ATOM 105 O CYS A 8 0.433 -7.129 -7.513 1.00 41.20 O ATOM 106 CB CYS A 8 0.666 -9.469 -4.933 1.00 43.31 C ATOM 107 SG CYS A 8 1.672 -10.104 -3.553 1.00 15.51 S ATOM 0 H CYS A 8 1.575 -7.226 -4.408 1.00 2.12 H new ATOM 0 HA CYS A 8 2.300 -9.226 -6.309 1.00 30.30 H new ATOM 0 HB2 CYS A 8 -0.141 -8.858 -4.529 1.00 43.31 H new ATOM 0 HB3 CYS A 8 0.202 -10.310 -5.448 1.00 43.31 H new ATOM 112 N ARG A 9 -0.047 -9.316 -7.731 1.00 72.44 N ATOM 113 CA ARG A 9 -0.924 -9.121 -8.879 1.00 75.53 C ATOM 114 C ARG A 9 -2.113 -8.238 -8.512 1.00 1.25 C ATOM 115 O ARG A 9 -2.454 -8.070 -7.341 1.00 1.44 O ATOM 116 CB ARG A 9 -1.421 -10.470 -9.403 1.00 71.25 C ATOM 117 CG ARG A 9 -0.501 -11.098 -10.438 1.00 12.30 C ATOM 118 CD ARG A 9 -1.136 -12.322 -11.079 1.00 12.05 C ATOM 119 NE ARG A 9 -2.287 -11.972 -11.907 1.00 45.53 N ATOM 120 CZ ARG A 9 -3.061 -12.869 -12.506 1.00 53.14 C ATOM 121 NH1 ARG A 9 -2.810 -14.164 -12.369 1.00 13.50 N ATOM 122 NH2 ARG A 9 -4.090 -12.472 -13.244 1.00 51.24 N ATOM 0 H ARG A 9 0.050 -10.287 -7.434 1.00 72.44 H new ATOM 0 HA ARG A 9 -0.351 -8.623 -9.661 1.00 75.53 H new ATOM 0 HB2 ARG A 9 -1.533 -11.157 -8.564 1.00 71.25 H new ATOM 0 HB3 ARG A 9 -2.410 -10.338 -9.841 1.00 71.25 H new ATOM 0 HG2 ARG A 9 -0.264 -10.364 -11.208 1.00 12.30 H new ATOM 0 HG3 ARG A 9 0.440 -11.380 -9.966 1.00 12.30 H new ATOM 0 HD2 ARG A 9 -0.394 -12.838 -11.689 1.00 12.05 H new ATOM 0 HD3 ARG A 9 -1.448 -13.018 -10.300 1.00 12.05 H new ATOM 0 HE ARG A 9 -2.508 -10.984 -12.032 1.00 45.53 H new ATOM 0 HH11 ARG A 9 -2.020 -14.473 -11.802 1.00 13.50 H new ATOM 0 HH12 ARG A 9 -3.407 -14.851 -12.830 1.00 13.50 H new ATOM 0 HH21 ARG A 9 -4.287 -11.477 -13.351 1.00 51.24 H new ATOM 0 HH22 ARG A 9 -4.684 -13.162 -13.704 1.00 51.24 H new ATOM 136 N PRO A 10 -2.759 -7.659 -9.534 1.00 41.44 N ATOM 137 CA PRO A 10 -3.919 -6.783 -9.344 1.00 3.41 C ATOM 138 C PRO A 10 -5.151 -7.546 -8.870 1.00 65.44 C ATOM 139 O PRO A 10 -5.168 -8.776 -8.870 1.00 72.53 O ATOM 140 CB PRO A 10 -4.155 -6.199 -10.739 1.00 11.40 C ATOM 141 CG PRO A 10 -3.580 -7.206 -11.674 1.00 3.13 C ATOM 142 CD PRO A 10 -2.407 -7.815 -10.956 1.00 12.22 C ATOM 0 HA PRO A 10 -3.739 -6.030 -8.577 1.00 3.41 H new ATOM 0 HB2 PRO A 10 -5.217 -6.044 -10.929 1.00 11.40 H new ATOM 0 HB3 PRO A 10 -3.667 -5.231 -10.851 1.00 11.40 H new ATOM 0 HG2 PRO A 10 -4.318 -7.966 -11.931 1.00 3.13 H new ATOM 0 HG3 PRO A 10 -3.266 -6.738 -12.607 1.00 3.13 H new ATOM 0 HD2 PRO A 10 -2.272 -8.863 -11.224 1.00 12.22 H new ATOM 0 HD3 PRO A 10 -1.477 -7.301 -11.198 1.00 12.22 H new ATOM 150 N GLY A 11 -6.181 -6.808 -8.468 1.00 25.25 N ATOM 151 CA GLY A 11 -7.403 -7.434 -7.997 1.00 43.15 C ATOM 152 C GLY A 11 -7.361 -7.746 -6.515 1.00 11.03 C ATOM 153 O GLY A 11 -8.282 -7.399 -5.776 1.00 20.34 O ATOM 0 H GLY A 11 -6.191 -5.788 -8.460 1.00 25.25 H new ATOM 0 HA2 GLY A 11 -8.247 -6.776 -8.203 1.00 43.15 H new ATOM 0 HA3 GLY A 11 -7.574 -8.355 -8.554 1.00 43.15 H new ATOM 157 N GLN A 12 -6.291 -8.404 -6.080 1.00 11.42 N ATOM 158 CA GLN A 12 -6.135 -8.764 -4.676 1.00 33.34 C ATOM 159 C GLN A 12 -6.007 -7.519 -3.805 1.00 11.14 C ATOM 160 O GLN A 12 -5.531 -6.477 -4.258 1.00 35.15 O ATOM 161 CB GLN A 12 -4.909 -9.659 -4.490 1.00 63.22 C ATOM 162 CG GLN A 12 -4.999 -10.572 -3.278 1.00 74.20 C ATOM 163 CD GLN A 12 -5.870 -11.788 -3.527 1.00 14.32 C ATOM 164 OE1 GLN A 12 -6.948 -11.922 -2.947 1.00 74.41 O ATOM 165 NE2 GLN A 12 -5.407 -12.681 -4.393 1.00 21.32 N ATOM 0 H GLN A 12 -5.520 -8.698 -6.679 1.00 11.42 H new ATOM 0 HA GLN A 12 -7.026 -9.311 -4.367 1.00 33.34 H new ATOM 0 HB2 GLN A 12 -4.776 -10.268 -5.384 1.00 63.22 H new ATOM 0 HB3 GLN A 12 -4.023 -9.032 -4.397 1.00 63.22 H new ATOM 0 HG2 GLN A 12 -3.997 -10.898 -2.998 1.00 74.20 H new ATOM 0 HG3 GLN A 12 -5.398 -10.010 -2.434 1.00 74.20 H new ATOM 0 HE21 GLN A 12 -4.508 -12.529 -4.851 1.00 21.32 H new ATOM 0 HE22 GLN A 12 -5.950 -13.519 -4.601 1.00 21.32 H new ATOM 174 N THR A 13 -6.435 -7.633 -2.551 1.00 40.30 N ATOM 175 CA THR A 13 -6.370 -6.516 -1.617 1.00 24.02 C ATOM 176 C THR A 13 -4.985 -6.405 -0.988 1.00 73.32 C ATOM 177 O THR A 13 -4.334 -7.414 -0.715 1.00 44.12 O ATOM 178 CB THR A 13 -7.419 -6.657 -0.498 1.00 70.31 C ATOM 179 OG1 THR A 13 -7.306 -5.565 0.421 1.00 41.24 O ATOM 180 CG2 THR A 13 -7.243 -7.972 0.246 1.00 72.51 C ATOM 0 H THR A 13 -6.830 -8.488 -2.159 1.00 40.30 H new ATOM 0 HA THR A 13 -6.580 -5.613 -2.190 1.00 24.02 H new ATOM 0 HB THR A 13 -8.408 -6.645 -0.955 1.00 70.31 H new ATOM 0 HG1 THR A 13 -7.978 -5.662 1.128 1.00 41.24 H new ATOM 0 HG21 THR A 13 -7.995 -8.049 1.031 1.00 72.51 H new ATOM 0 HG22 THR A 13 -7.359 -8.802 -0.450 1.00 72.51 H new ATOM 0 HG23 THR A 13 -6.249 -8.008 0.691 1.00 72.51 H new ATOM 188 N CYS A 14 -4.541 -5.174 -0.760 1.00 41.01 N ATOM 189 CA CYS A 14 -3.233 -4.931 -0.163 1.00 14.30 C ATOM 190 C CYS A 14 -3.348 -4.770 1.350 1.00 22.02 C ATOM 191 O CYS A 14 -4.355 -4.278 1.859 1.00 13.31 O ATOM 192 CB CYS A 14 -2.596 -3.681 -0.773 1.00 4.22 C ATOM 193 SG CYS A 14 -0.822 -3.495 -0.403 1.00 24.33 S ATOM 0 H CYS A 14 -5.068 -4.329 -0.980 1.00 41.01 H new ATOM 0 HA CYS A 14 -2.599 -5.793 -0.372 1.00 14.30 H new ATOM 0 HB2 CYS A 14 -2.730 -3.709 -1.854 1.00 4.22 H new ATOM 0 HB3 CYS A 14 -3.126 -2.801 -0.409 1.00 4.22 H new ATOM 198 N CYS A 15 -2.308 -5.189 2.064 1.00 12.42 N ATOM 199 CA CYS A 15 -2.290 -5.092 3.519 1.00 73.12 C ATOM 200 C CYS A 15 -0.994 -4.451 4.006 1.00 61.05 C ATOM 201 O CYS A 15 0.079 -4.702 3.457 1.00 61.33 O ATOM 202 CB CYS A 15 -2.453 -6.479 4.145 1.00 41.42 C ATOM 203 SG CYS A 15 -1.289 -7.725 3.504 1.00 40.11 S ATOM 0 H CYS A 15 -1.467 -5.599 1.658 1.00 12.42 H new ATOM 0 HA CYS A 15 -3.124 -4.461 3.827 1.00 73.12 H new ATOM 0 HB2 CYS A 15 -2.323 -6.397 5.224 1.00 41.42 H new ATOM 0 HB3 CYS A 15 -3.472 -6.826 3.973 1.00 41.42 H new ATOM 208 N ARG A 16 -1.102 -3.622 5.039 1.00 63.41 N ATOM 209 CA ARG A 16 0.061 -2.945 5.599 1.00 1.53 C ATOM 210 C ARG A 16 0.384 -3.480 6.991 1.00 23.10 C ATOM 211 O ARG A 16 0.777 -2.727 7.881 1.00 23.32 O ATOM 212 CB ARG A 16 -0.184 -1.436 5.666 1.00 74.01 C ATOM 213 CG ARG A 16 -1.352 -1.048 6.558 1.00 54.23 C ATOM 214 CD ARG A 16 -1.445 0.460 6.730 1.00 42.23 C ATOM 215 NE ARG A 16 -2.813 0.899 6.989 1.00 75.31 N ATOM 216 CZ ARG A 16 -3.126 2.115 7.422 1.00 40.24 C ATOM 217 NH1 ARG A 16 -2.172 3.009 7.642 1.00 52.41 N ATOM 218 NH2 ARG A 16 -4.395 2.439 7.634 1.00 10.32 N ATOM 0 H ARG A 16 -1.983 -3.403 5.505 1.00 63.41 H new ATOM 0 HA ARG A 16 0.912 -3.140 4.947 1.00 1.53 H new ATOM 0 HB2 ARG A 16 0.719 -0.946 6.030 1.00 74.01 H new ATOM 0 HB3 ARG A 16 -0.367 -1.061 4.659 1.00 74.01 H new ATOM 0 HG2 ARG A 16 -2.280 -1.424 6.128 1.00 54.23 H new ATOM 0 HG3 ARG A 16 -1.239 -1.520 7.534 1.00 54.23 H new ATOM 0 HD2 ARG A 16 -0.803 0.771 7.554 1.00 42.23 H new ATOM 0 HD3 ARG A 16 -1.071 0.951 5.832 1.00 42.23 H new ATOM 0 HE ARG A 16 -3.570 0.235 6.829 1.00 75.31 H new ATOM 0 HH11 ARG A 16 -1.196 2.764 7.479 1.00 52.41 H new ATOM 0 HH12 ARG A 16 -2.415 3.942 7.974 1.00 52.41 H new ATOM 0 HH21 ARG A 16 -5.131 1.754 7.464 1.00 10.32 H new ATOM 0 HH22 ARG A 16 -4.634 3.373 7.967 1.00 10.32 H new ATOM 232 N GLY A 17 0.215 -4.787 7.171 1.00 1.40 N ATOM 233 CA GLY A 17 0.492 -5.400 8.456 1.00 25.44 C ATOM 234 C GLY A 17 1.977 -5.481 8.752 1.00 11.54 C ATOM 235 O GLY A 17 2.507 -4.682 9.526 1.00 45.12 O ATOM 0 H GLY A 17 -0.109 -5.431 6.450 1.00 1.40 H new ATOM 0 HA2 GLY A 17 -0.001 -4.828 9.242 1.00 25.44 H new ATOM 0 HA3 GLY A 17 0.065 -6.403 8.476 1.00 25.44 H new ATOM 239 N LEU A 18 2.650 -6.447 8.138 1.00 73.22 N ATOM 240 CA LEU A 18 4.083 -6.630 8.341 1.00 73.24 C ATOM 241 C LEU A 18 4.836 -5.324 8.111 1.00 64.24 C ATOM 242 O LEU A 18 4.300 -4.380 7.530 1.00 3.31 O ATOM 243 CB LEU A 18 4.617 -7.713 7.401 1.00 54.31 C ATOM 244 CG LEU A 18 4.151 -9.141 7.689 1.00 44.52 C ATOM 245 CD1 LEU A 18 4.573 -10.076 6.566 1.00 2.04 C ATOM 246 CD2 LEU A 18 4.703 -9.622 9.023 1.00 60.33 C ATOM 0 H LEU A 18 2.227 -7.116 7.495 1.00 73.22 H new ATOM 0 HA LEU A 18 4.242 -6.943 9.373 1.00 73.24 H new ATOM 0 HB2 LEU A 18 4.328 -7.456 6.382 1.00 54.31 H new ATOM 0 HB3 LEU A 18 5.706 -7.693 7.438 1.00 54.31 H new ATOM 0 HG LEU A 18 3.063 -9.144 7.747 1.00 44.52 H new ATOM 0 HD11 LEU A 18 4.233 -11.088 6.788 1.00 2.04 H new ATOM 0 HD12 LEU A 18 4.130 -9.742 5.628 1.00 2.04 H new ATOM 0 HD13 LEU A 18 5.659 -10.070 6.476 1.00 2.04 H new ATOM 0 HD21 LEU A 18 4.362 -10.640 9.212 1.00 60.33 H new ATOM 0 HD22 LEU A 18 5.792 -9.604 8.994 1.00 60.33 H new ATOM 0 HD23 LEU A 18 4.351 -8.967 9.820 1.00 60.33 H new ATOM 258 N HIS A 19 6.084 -5.278 8.568 1.00 73.22 N ATOM 259 CA HIS A 19 6.913 -4.089 8.409 1.00 13.44 C ATOM 260 C HIS A 19 6.936 -3.633 6.953 1.00 3.15 C ATOM 261 O HIS A 19 6.969 -2.437 6.668 1.00 55.24 O ATOM 262 CB HIS A 19 8.337 -4.366 8.892 1.00 13.44 C ATOM 263 CG HIS A 19 8.403 -4.883 10.296 1.00 0.34 C ATOM 264 ND1 HIS A 19 8.900 -6.128 10.617 1.00 74.51 N ATOM 265 CD2 HIS A 19 8.033 -4.314 11.468 1.00 43.13 C ATOM 266 CE1 HIS A 19 8.831 -6.304 11.924 1.00 31.44 C ATOM 267 NE2 HIS A 19 8.309 -5.218 12.464 1.00 2.42 N ATOM 0 H HIS A 19 6.543 -6.050 9.051 1.00 73.22 H new ATOM 0 HA HIS A 19 6.481 -3.292 9.014 1.00 13.44 H new ATOM 0 HB2 HIS A 19 8.804 -5.090 8.224 1.00 13.44 H new ATOM 0 HB3 HIS A 19 8.920 -3.448 8.824 1.00 13.44 H new ATOM 0 HD2 HIS A 19 7.601 -3.332 11.595 1.00 43.13 H new ATOM 0 HE1 HIS A 19 9.148 -7.186 12.460 1.00 31.44 H new ATOM 0 HE2 HIS A 19 8.138 -5.074 13.459 1.00 2.42 H new ATOM 275 N GLY A 20 6.921 -4.596 6.036 1.00 12.44 N ATOM 276 CA GLY A 20 6.942 -4.273 4.622 1.00 52.13 C ATOM 277 C GLY A 20 5.596 -4.486 3.958 1.00 33.43 C ATOM 278 O GLY A 20 4.910 -5.472 4.232 1.00 1.22 O ATOM 0 H GLY A 20 6.895 -5.593 6.248 1.00 12.44 H new ATOM 0 HA2 GLY A 20 7.246 -3.234 4.494 1.00 52.13 H new ATOM 0 HA3 GLY A 20 7.691 -4.888 4.123 1.00 52.13 H new ATOM 282 N TYR A 21 5.215 -3.561 3.085 1.00 41.20 N ATOM 283 CA TYR A 21 3.940 -3.650 2.384 1.00 71.03 C ATOM 284 C TYR A 21 3.791 -5.003 1.694 1.00 50.41 C ATOM 285 O TYR A 21 4.701 -5.466 1.008 1.00 22.33 O ATOM 286 CB TYR A 21 3.820 -2.524 1.355 1.00 72.40 C ATOM 287 CG TYR A 21 3.549 -1.169 1.969 1.00 62.41 C ATOM 288 CD1 TYR A 21 4.588 -0.385 2.455 1.00 23.41 C ATOM 289 CD2 TYR A 21 2.255 -0.674 2.064 1.00 52.53 C ATOM 290 CE1 TYR A 21 4.346 0.853 3.018 1.00 51.05 C ATOM 291 CE2 TYR A 21 2.003 0.564 2.623 1.00 3.21 C ATOM 292 CZ TYR A 21 3.052 1.324 3.099 1.00 70.43 C ATOM 293 OH TYR A 21 2.805 2.556 3.658 1.00 44.50 O ATOM 0 H TYR A 21 5.771 -2.740 2.846 1.00 41.20 H new ATOM 0 HA TYR A 21 3.142 -3.548 3.119 1.00 71.03 H new ATOM 0 HB2 TYR A 21 4.742 -2.473 0.775 1.00 72.40 H new ATOM 0 HB3 TYR A 21 3.018 -2.765 0.657 1.00 72.40 H new ATOM 0 HD1 TYR A 21 5.603 -0.750 2.392 1.00 23.41 H new ATOM 0 HD2 TYR A 21 1.431 -1.267 1.695 1.00 52.53 H new ATOM 0 HE1 TYR A 21 5.165 1.449 3.393 1.00 51.05 H new ATOM 0 HE2 TYR A 21 0.991 0.935 2.687 1.00 3.21 H new ATOM 0 HH TYR A 21 1.842 2.738 3.637 1.00 44.50 H new ATOM 303 N GLY A 22 2.634 -5.631 1.881 1.00 41.01 N ATOM 304 CA GLY A 22 2.385 -6.924 1.271 1.00 41.14 C ATOM 305 C GLY A 22 0.951 -7.079 0.805 1.00 11.40 C ATOM 306 O GLY A 22 0.097 -6.247 1.114 1.00 33.32 O ATOM 0 H GLY A 22 1.865 -5.267 2.444 1.00 41.01 H new ATOM 0 HA2 GLY A 22 3.056 -7.057 0.422 1.00 41.14 H new ATOM 0 HA3 GLY A 22 2.618 -7.711 1.988 1.00 41.14 H new ATOM 310 N CYS A 23 0.685 -8.145 0.058 1.00 52.21 N ATOM 311 CA CYS A 23 -0.655 -8.406 -0.454 1.00 12.52 C ATOM 312 C CYS A 23 -1.379 -9.431 0.414 1.00 22.20 C ATOM 313 O CYS A 23 -0.781 -10.405 0.873 1.00 2.22 O ATOM 314 CB CYS A 23 -0.584 -8.903 -1.899 1.00 31.22 C ATOM 315 SG CYS A 23 0.328 -10.467 -2.103 1.00 34.25 S ATOM 0 H CYS A 23 1.380 -8.843 -0.207 1.00 52.21 H new ATOM 0 HA CYS A 23 -1.216 -7.472 -0.426 1.00 12.52 H new ATOM 0 HB2 CYS A 23 -1.598 -9.034 -2.277 1.00 31.22 H new ATOM 0 HB3 CYS A 23 -0.111 -8.136 -2.513 1.00 31.22 H new ATOM 320 N CYS A 24 -2.670 -9.206 0.634 1.00 3.15 N ATOM 321 CA CYS A 24 -3.476 -10.109 1.447 1.00 52.33 C ATOM 322 C CYS A 24 -4.830 -10.366 0.792 1.00 35.02 C ATOM 323 O CYS A 24 -5.707 -10.997 1.384 1.00 65.23 O ATOM 324 CB CYS A 24 -3.677 -9.527 2.847 1.00 3.33 C ATOM 325 SG CYS A 24 -2.167 -9.504 3.866 1.00 3.51 S ATOM 0 H CYS A 24 -3.181 -8.406 0.261 1.00 3.15 H new ATOM 0 HA CYS A 24 -2.945 -11.057 1.528 1.00 52.33 H new ATOM 0 HB2 CYS A 24 -4.056 -8.509 2.755 1.00 3.33 H new ATOM 0 HB3 CYS A 24 -4.442 -10.106 3.363 1.00 3.33 H new TER 330 CYS A 24