USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=6 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+ -119:sc= -0.664 (180deg=-4.38!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.398 F(o=-1.3,f=-0.4) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.758 -0.804 -2.823 1.00 54.14 N ATOM 2 CA CYS A 1 0.154 -0.124 -1.912 1.00 50.54 C ATOM 3 C CYS A 1 0.585 1.225 -2.481 1.00 44.22 C ATOM 4 O CYS A 1 0.482 1.483 -3.681 1.00 25.33 O ATOM 5 CB CYS A 1 1.384 -0.993 -1.645 1.00 32.51 C ATOM 6 SG CYS A 1 1.300 -1.943 -0.093 1.00 35.05 S ATOM 0 H1 CYS A 1 -1.672 -0.955 -2.351 1.00 54.14 H new ATOM 0 H2 CYS A 1 -0.899 -0.221 -3.672 1.00 54.14 H new ATOM 0 H3 CYS A 1 -0.354 -1.722 -3.097 1.00 54.14 H new ATOM 0 HA CYS A 1 -0.372 0.048 -0.973 1.00 50.54 H new ATOM 0 HB2 CYS A 1 1.513 -1.686 -2.476 1.00 32.51 H new ATOM 0 HB3 CYS A 1 2.268 -0.356 -1.621 1.00 32.51 H new ATOM 11 N PRO A 2 1.081 2.107 -1.601 1.00 15.54 N ATOM 12 CA PRO A 2 1.538 3.444 -1.991 1.00 43.15 C ATOM 13 C PRO A 2 2.820 3.400 -2.816 1.00 60.44 C ATOM 14 O PRO A 2 3.027 4.227 -3.705 1.00 31.25 O ATOM 15 CB PRO A 2 1.789 4.139 -0.651 1.00 10.30 C ATOM 16 CG PRO A 2 2.067 3.031 0.304 1.00 24.34 C ATOM 17 CD PRO A 2 1.232 1.868 -0.156 1.00 22.04 C ATOM 0 HA PRO A 2 0.811 3.955 -2.622 1.00 43.15 H new ATOM 0 HB2 PRO A 2 2.631 4.828 -0.714 1.00 10.30 H new ATOM 0 HB3 PRO A 2 0.923 4.722 -0.339 1.00 10.30 H new ATOM 0 HG2 PRO A 2 3.126 2.774 0.306 1.00 24.34 H new ATOM 0 HG3 PRO A 2 1.807 3.319 1.323 1.00 24.34 H new ATOM 0 HD2 PRO A 2 1.724 0.916 0.045 1.00 22.04 H new ATOM 0 HD3 PRO A 2 0.267 1.841 0.350 1.00 22.04 H new ATOM 25 N ASP A 3 3.677 2.430 -2.518 1.00 31.55 N ATOM 26 CA ASP A 3 4.938 2.276 -3.233 1.00 4.41 C ATOM 27 C ASP A 3 4.707 2.241 -4.740 1.00 44.55 C ATOM 28 O ASP A 3 3.603 1.983 -5.218 1.00 75.00 O ATOM 29 CB ASP A 3 5.652 1.000 -2.784 1.00 42.41 C ATOM 30 CG ASP A 3 6.561 1.234 -1.593 1.00 72.42 C ATOM 31 OD1 ASP A 3 7.711 1.673 -1.801 1.00 43.12 O ATOM 32 OD2 ASP A 3 6.121 0.977 -0.453 1.00 2.41 O ATOM 0 H ASP A 3 3.521 1.738 -1.785 1.00 31.55 H new ATOM 0 HA ASP A 3 5.567 3.135 -3.000 1.00 4.41 H new ATOM 0 HB2 ASP A 3 4.911 0.243 -2.528 1.00 42.41 H new ATOM 0 HB3 ASP A 3 6.239 0.604 -3.613 1.00 42.41 H new ATOM 37 N PRO A 4 5.774 2.509 -5.509 1.00 74.22 N ATOM 38 CA PRO A 4 5.712 2.515 -6.974 1.00 20.32 C ATOM 39 C PRO A 4 5.523 1.116 -7.552 1.00 2.24 C ATOM 40 O PRO A 4 4.666 0.898 -8.407 1.00 74.25 O ATOM 41 CB PRO A 4 7.073 3.083 -7.384 1.00 13.43 C ATOM 42 CG PRO A 4 7.976 2.763 -6.243 1.00 43.33 C ATOM 43 CD PRO A 4 7.121 2.825 -5.008 1.00 5.43 C ATOM 0 HA PRO A 4 4.865 3.092 -7.344 1.00 20.32 H new ATOM 0 HB2 PRO A 4 7.429 2.630 -8.309 1.00 13.43 H new ATOM 0 HB3 PRO A 4 7.018 4.158 -7.556 1.00 13.43 H new ATOM 0 HG2 PRO A 4 8.419 1.774 -6.362 1.00 43.33 H new ATOM 0 HG3 PRO A 4 8.798 3.476 -6.184 1.00 43.33 H new ATOM 0 HD2 PRO A 4 7.449 2.107 -4.256 1.00 5.43 H new ATOM 0 HD3 PRO A 4 7.156 3.811 -4.544 1.00 5.43 H new ATOM 51 N VAL A 5 6.329 0.171 -7.078 1.00 45.42 N ATOM 52 CA VAL A 5 6.250 -1.207 -7.547 1.00 11.01 C ATOM 53 C VAL A 5 5.481 -2.079 -6.561 1.00 30.21 C ATOM 54 O VAL A 5 5.504 -1.838 -5.354 1.00 24.43 O ATOM 55 CB VAL A 5 7.651 -1.808 -7.763 1.00 24.23 C ATOM 56 CG1 VAL A 5 7.550 -3.181 -8.409 1.00 72.33 C ATOM 57 CG2 VAL A 5 8.507 -0.875 -8.606 1.00 1.23 C ATOM 0 H VAL A 5 7.044 0.335 -6.369 1.00 45.42 H new ATOM 0 HA VAL A 5 5.721 -1.187 -8.500 1.00 11.01 H new ATOM 0 HB VAL A 5 8.130 -1.925 -6.791 1.00 24.23 H new ATOM 0 HG11 VAL A 5 8.550 -3.590 -8.554 1.00 72.33 H new ATOM 0 HG12 VAL A 5 6.976 -3.846 -7.763 1.00 72.33 H new ATOM 0 HG13 VAL A 5 7.051 -3.093 -9.374 1.00 72.33 H new ATOM 0 HG21 VAL A 5 9.494 -1.316 -8.749 1.00 1.23 H new ATOM 0 HG22 VAL A 5 8.034 -0.724 -9.576 1.00 1.23 H new ATOM 0 HG23 VAL A 5 8.608 0.084 -8.098 1.00 1.23 H new ATOM 67 N TYR A 6 4.800 -3.093 -7.083 1.00 24.51 N ATOM 68 CA TYR A 6 4.022 -4.001 -6.249 1.00 22.52 C ATOM 69 C TYR A 6 4.664 -5.385 -6.204 1.00 53.01 C ATOM 70 O TYR A 6 4.549 -6.167 -7.148 1.00 63.24 O ATOM 71 CB TYR A 6 2.589 -4.108 -6.774 1.00 24.22 C ATOM 72 CG TYR A 6 1.969 -2.772 -7.115 1.00 73.55 C ATOM 73 CD1 TYR A 6 1.546 -1.905 -6.116 1.00 3.32 C ATOM 74 CD2 TYR A 6 1.804 -2.379 -8.438 1.00 13.55 C ATOM 75 CE1 TYR A 6 0.978 -0.684 -6.423 1.00 51.41 C ATOM 76 CE2 TYR A 6 1.238 -1.159 -8.754 1.00 51.30 C ATOM 77 CZ TYR A 6 0.826 -0.315 -7.744 1.00 4.15 C ATOM 78 OH TYR A 6 0.261 0.900 -8.055 1.00 11.42 O ATOM 0 H TYR A 6 4.771 -3.307 -8.080 1.00 24.51 H new ATOM 0 HA TYR A 6 4.002 -3.597 -5.237 1.00 22.52 H new ATOM 0 HB2 TYR A 6 2.582 -4.740 -7.662 1.00 24.22 H new ATOM 0 HB3 TYR A 6 1.972 -4.605 -6.025 1.00 24.22 H new ATOM 0 HD1 TYR A 6 1.663 -2.190 -5.081 1.00 3.32 H new ATOM 0 HD2 TYR A 6 2.123 -3.038 -9.232 1.00 13.55 H new ATOM 0 HE1 TYR A 6 0.655 -0.022 -5.634 1.00 51.41 H new ATOM 0 HE2 TYR A 6 1.119 -0.868 -9.787 1.00 51.30 H new ATOM 0 HH TYR A 6 0.228 1.006 -9.029 1.00 11.42 H new ATOM 88 N THR A 7 5.340 -5.681 -5.098 1.00 74.33 N ATOM 89 CA THR A 7 6.000 -6.969 -4.928 1.00 64.13 C ATOM 90 C THR A 7 5.036 -8.121 -5.190 1.00 2.54 C ATOM 91 O THR A 7 5.419 -9.151 -5.744 1.00 24.22 O ATOM 92 CB THR A 7 6.587 -7.117 -3.512 1.00 31.03 C ATOM 93 OG1 THR A 7 5.712 -6.510 -2.554 1.00 25.43 O ATOM 94 CG2 THR A 7 7.964 -6.476 -3.426 1.00 52.14 C ATOM 0 H THR A 7 5.445 -5.046 -4.307 1.00 74.33 H new ATOM 0 HA THR A 7 6.811 -7.006 -5.655 1.00 64.13 H new ATOM 0 HB THR A 7 6.685 -8.180 -3.293 1.00 31.03 H new ATOM 0 HG1 THR A 7 6.091 -6.610 -1.656 1.00 25.43 H new ATOM 0 HG21 THR A 7 8.358 -6.594 -2.416 1.00 52.14 H new ATOM 0 HG22 THR A 7 8.635 -6.959 -4.136 1.00 52.14 H new ATOM 0 HG23 THR A 7 7.887 -5.415 -3.664 1.00 52.14 H new ATOM 102 N CYS A 8 3.783 -7.939 -4.788 1.00 34.01 N ATOM 103 CA CYS A 8 2.762 -8.963 -4.979 1.00 2.44 C ATOM 104 C CYS A 8 2.206 -8.918 -6.399 1.00 21.31 C ATOM 105 O CYS A 8 2.617 -8.090 -7.212 1.00 22.30 O ATOM 106 CB CYS A 8 1.628 -8.776 -3.969 1.00 31.00 C ATOM 107 SG CYS A 8 1.870 -9.676 -2.404 1.00 20.31 S ATOM 0 H CYS A 8 3.450 -7.092 -4.328 1.00 34.01 H new ATOM 0 HA CYS A 8 3.225 -9.937 -4.820 1.00 2.44 H new ATOM 0 HB2 CYS A 8 1.521 -7.713 -3.752 1.00 31.00 H new ATOM 0 HB3 CYS A 8 0.693 -9.104 -4.424 1.00 31.00 H new ATOM 112 N ARG A 9 1.269 -9.815 -6.690 1.00 10.33 N ATOM 113 CA ARG A 9 0.657 -9.879 -8.011 1.00 51.14 C ATOM 114 C ARG A 9 -0.416 -8.805 -8.167 1.00 4.34 C ATOM 115 O ARG A 9 -0.929 -8.260 -7.189 1.00 40.54 O ATOM 116 CB ARG A 9 0.047 -11.262 -8.248 1.00 12.33 C ATOM 117 CG ARG A 9 0.982 -12.226 -8.959 1.00 33.52 C ATOM 118 CD ARG A 9 0.573 -13.672 -8.725 1.00 71.42 C ATOM 119 NE ARG A 9 0.190 -14.340 -9.966 1.00 75.12 N ATOM 120 CZ ARG A 9 -0.995 -14.186 -10.548 1.00 23.30 C ATOM 121 NH1 ARG A 9 -1.906 -13.392 -10.004 1.00 40.51 N ATOM 122 NH2 ARG A 9 -1.269 -14.828 -11.677 1.00 11.04 N ATOM 0 H ARG A 9 0.918 -10.507 -6.028 1.00 10.33 H new ATOM 0 HA ARG A 9 1.436 -9.701 -8.753 1.00 51.14 H new ATOM 0 HB2 ARG A 9 -0.243 -11.691 -7.289 1.00 12.33 H new ATOM 0 HB3 ARG A 9 -0.864 -11.152 -8.836 1.00 12.33 H new ATOM 0 HG2 ARG A 9 0.980 -12.015 -10.028 1.00 33.52 H new ATOM 0 HG3 ARG A 9 2.002 -12.073 -8.606 1.00 33.52 H new ATOM 0 HD2 ARG A 9 1.399 -14.212 -8.263 1.00 71.42 H new ATOM 0 HD3 ARG A 9 -0.261 -13.704 -8.024 1.00 71.42 H new ATOM 0 HE ARG A 9 0.869 -14.958 -10.410 1.00 75.12 H new ATOM 0 HH11 ARG A 9 -1.699 -12.897 -9.137 1.00 40.51 H new ATOM 0 HH12 ARG A 9 -2.815 -13.276 -10.453 1.00 40.51 H new ATOM 0 HH21 ARG A 9 -0.570 -15.440 -12.098 1.00 11.04 H new ATOM 0 HH22 ARG A 9 -2.179 -14.710 -12.123 1.00 11.04 H new ATOM 136 N PRO A 10 -0.762 -8.492 -9.424 1.00 15.20 N ATOM 137 CA PRO A 10 -1.777 -7.481 -9.737 1.00 43.30 C ATOM 138 C PRO A 10 -3.183 -7.933 -9.357 1.00 64.05 C ATOM 139 O PRO A 10 -3.433 -9.123 -9.172 1.00 35.01 O ATOM 140 CB PRO A 10 -1.659 -7.318 -11.254 1.00 43.05 C ATOM 141 CG PRO A 10 -1.099 -8.613 -11.732 1.00 72.40 C ATOM 142 CD PRO A 10 -0.192 -9.101 -10.637 1.00 22.52 C ATOM 0 HA PRO A 10 -1.617 -6.557 -9.181 1.00 43.30 H new ATOM 0 HB2 PRO A 10 -2.629 -7.115 -11.707 1.00 43.05 H new ATOM 0 HB3 PRO A 10 -1.006 -6.485 -11.513 1.00 43.05 H new ATOM 0 HG2 PRO A 10 -1.894 -9.332 -11.930 1.00 72.40 H new ATOM 0 HG3 PRO A 10 -0.549 -8.480 -12.664 1.00 72.40 H new ATOM 0 HD2 PRO A 10 -0.186 -10.189 -10.575 1.00 22.52 H new ATOM 0 HD3 PRO A 10 0.839 -8.785 -10.799 1.00 22.52 H new ATOM 150 N GLY A 11 -4.097 -6.975 -9.244 1.00 54.31 N ATOM 151 CA GLY A 11 -5.467 -7.295 -8.888 1.00 32.24 C ATOM 152 C GLY A 11 -5.680 -7.341 -7.388 1.00 13.25 C ATOM 153 O GLY A 11 -6.615 -6.732 -6.869 1.00 13.51 O ATOM 0 H GLY A 11 -3.913 -5.983 -9.393 1.00 54.31 H new ATOM 0 HA2 GLY A 11 -6.135 -6.553 -9.324 1.00 32.24 H new ATOM 0 HA3 GLY A 11 -5.736 -8.259 -9.320 1.00 32.24 H new ATOM 157 N GLN A 12 -4.812 -8.066 -6.690 1.00 11.02 N ATOM 158 CA GLN A 12 -4.912 -8.190 -5.240 1.00 61.34 C ATOM 159 C GLN A 12 -4.672 -6.846 -4.561 1.00 75.00 C ATOM 160 O GLN A 12 -3.850 -6.048 -5.011 1.00 44.02 O ATOM 161 CB GLN A 12 -3.907 -9.222 -4.725 1.00 44.34 C ATOM 162 CG GLN A 12 -4.486 -10.620 -4.589 1.00 20.52 C ATOM 163 CD GLN A 12 -5.670 -10.672 -3.643 1.00 24.20 C ATOM 164 OE1 GLN A 12 -5.392 -10.645 -2.345 1.00 52.52 O flip ATOM 165 NE2 GLN A 12 -6.821 -10.736 -4.074 1.00 21.53 N flip ATOM 0 H GLN A 12 -4.032 -8.576 -7.104 1.00 11.02 H new ATOM 0 HA GLN A 12 -5.921 -8.524 -4.998 1.00 61.34 H new ATOM 0 HB2 GLN A 12 -3.054 -9.256 -5.403 1.00 44.34 H new ATOM 0 HB3 GLN A 12 -3.531 -8.898 -3.755 1.00 44.34 H new ATOM 0 HG2 GLN A 12 -4.794 -10.978 -5.571 1.00 20.52 H new ATOM 0 HG3 GLN A 12 -3.710 -11.297 -4.232 1.00 20.52 H new ATOM 0 HE21 GLN A 12 -6.989 -10.754 -5.080 1.00 21.53 H new ATOM 0 HE22 GLN A 12 -7.607 -10.771 -3.425 1.00 21.53 H new ATOM 174 N THR A 13 -5.397 -6.600 -3.474 1.00 33.42 N ATOM 175 CA THR A 13 -5.265 -5.352 -2.733 1.00 30.40 C ATOM 176 C THR A 13 -4.147 -5.442 -1.701 1.00 1.43 C ATOM 177 O THR A 13 -4.017 -6.443 -0.996 1.00 63.24 O ATOM 178 CB THR A 13 -6.579 -4.981 -2.019 1.00 44.34 C ATOM 179 OG1 THR A 13 -6.477 -3.667 -1.460 1.00 13.41 O ATOM 180 CG2 THR A 13 -6.899 -5.982 -0.920 1.00 73.11 C ATOM 0 H THR A 13 -6.082 -7.249 -3.087 1.00 33.42 H new ATOM 0 HA THR A 13 -5.024 -4.576 -3.460 1.00 30.40 H new ATOM 0 HB THR A 13 -7.385 -5.002 -2.753 1.00 44.34 H new ATOM 0 HG1 THR A 13 -7.316 -3.437 -1.009 1.00 13.41 H new ATOM 0 HG21 THR A 13 -7.831 -5.699 -0.430 1.00 73.11 H new ATOM 0 HG22 THR A 13 -7.004 -6.977 -1.353 1.00 73.11 H new ATOM 0 HG23 THR A 13 -6.092 -5.989 -0.188 1.00 73.11 H new ATOM 188 N CYS A 14 -3.342 -4.388 -1.615 1.00 63.00 N ATOM 189 CA CYS A 14 -2.234 -4.347 -0.668 1.00 41.42 C ATOM 190 C CYS A 14 -2.715 -3.914 0.714 1.00 53.13 C ATOM 191 O CYS A 14 -3.437 -2.926 0.851 1.00 53.14 O ATOM 192 CB CYS A 14 -1.147 -3.391 -1.164 1.00 51.32 C ATOM 193 SG CYS A 14 0.510 -3.736 -0.492 1.00 3.02 S ATOM 0 H CYS A 14 -3.436 -3.551 -2.190 1.00 63.00 H new ATOM 0 HA CYS A 14 -1.818 -5.351 -0.590 1.00 41.42 H new ATOM 0 HB2 CYS A 14 -1.104 -3.440 -2.252 1.00 51.32 H new ATOM 0 HB3 CYS A 14 -1.428 -2.371 -0.902 1.00 51.32 H new ATOM 198 N CYS A 15 -2.310 -4.660 1.736 1.00 71.33 N ATOM 199 CA CYS A 15 -2.699 -4.356 3.107 1.00 10.33 C ATOM 200 C CYS A 15 -1.472 -4.242 4.008 1.00 55.31 C ATOM 201 O CYS A 15 -0.417 -4.801 3.710 1.00 2.20 O ATOM 202 CB CYS A 15 -3.641 -5.435 3.644 1.00 30.11 C ATOM 203 SG CYS A 15 -3.073 -7.138 3.336 1.00 61.24 S ATOM 0 H CYS A 15 -1.712 -5.480 1.640 1.00 71.33 H new ATOM 0 HA CYS A 15 -3.218 -3.398 3.107 1.00 10.33 H new ATOM 0 HB2 CYS A 15 -3.764 -5.293 4.718 1.00 30.11 H new ATOM 0 HB3 CYS A 15 -4.623 -5.303 3.190 1.00 30.11 H new ATOM 208 N ARG A 16 -1.620 -3.514 5.110 1.00 32.22 N ATOM 209 CA ARG A 16 -0.525 -3.326 6.054 1.00 40.11 C ATOM 210 C ARG A 16 -0.811 -4.044 7.369 1.00 32.23 C ATOM 211 O ARG A 16 -0.728 -3.451 8.444 1.00 41.54 O ATOM 212 CB ARG A 16 -0.298 -1.836 6.313 1.00 4.53 C ATOM 213 CG ARG A 16 1.156 -1.478 6.574 1.00 44.51 C ATOM 214 CD ARG A 16 1.281 -0.369 7.607 1.00 14.13 C ATOM 215 NE ARG A 16 2.024 0.778 7.093 1.00 1.00 N ATOM 216 CZ ARG A 16 1.517 1.660 6.239 1.00 74.31 C ATOM 217 NH1 ARG A 16 0.271 1.527 5.806 1.00 75.21 N ATOM 218 NH2 ARG A 16 2.256 2.677 5.816 1.00 10.45 N ATOM 0 H ARG A 16 -2.487 -3.045 5.371 1.00 32.22 H new ATOM 0 HA ARG A 16 0.377 -3.754 5.616 1.00 40.11 H new ATOM 0 HB2 ARG A 16 -0.655 -1.268 5.454 1.00 4.53 H new ATOM 0 HB3 ARG A 16 -0.898 -1.529 7.169 1.00 4.53 H new ATOM 0 HG2 ARG A 16 1.693 -2.361 6.920 1.00 44.51 H new ATOM 0 HG3 ARG A 16 1.627 -1.164 5.643 1.00 44.51 H new ATOM 0 HD2 ARG A 16 0.286 -0.047 7.915 1.00 14.13 H new ATOM 0 HD3 ARG A 16 1.781 -0.756 8.495 1.00 14.13 H new ATOM 0 HE ARG A 16 2.986 0.909 7.407 1.00 1.00 H new ATOM 0 HH11 ARG A 16 -0.300 0.746 6.129 1.00 75.21 H new ATOM 0 HH12 ARG A 16 -0.116 2.206 5.150 1.00 75.21 H new ATOM 0 HH21 ARG A 16 3.215 2.783 6.147 1.00 10.45 H new ATOM 0 HH22 ARG A 16 1.865 3.353 5.160 1.00 10.45 H new ATOM 232 N GLY A 17 -1.150 -5.327 7.276 1.00 3.21 N ATOM 233 CA GLY A 17 -1.444 -6.105 8.465 1.00 3.34 C ATOM 234 C GLY A 17 -0.190 -6.567 9.181 1.00 43.24 C ATOM 235 O GLY A 17 -0.172 -6.682 10.407 1.00 71.21 O ATOM 0 H GLY A 17 -1.226 -5.841 6.398 1.00 3.21 H new ATOM 0 HA2 GLY A 17 -2.048 -5.506 9.147 1.00 3.34 H new ATOM 0 HA3 GLY A 17 -2.042 -6.974 8.188 1.00 3.34 H new ATOM 239 N LEU A 18 0.862 -6.834 8.414 1.00 0.24 N ATOM 240 CA LEU A 18 2.127 -7.288 8.982 1.00 33.02 C ATOM 241 C LEU A 18 3.185 -6.193 8.899 1.00 3.15 C ATOM 242 O LEU A 18 3.020 -5.208 8.179 1.00 72.00 O ATOM 243 CB LEU A 18 2.615 -8.541 8.253 1.00 31.12 C ATOM 244 CG LEU A 18 2.363 -8.581 6.745 1.00 23.45 C ATOM 245 CD1 LEU A 18 3.531 -9.239 6.027 1.00 42.32 C ATOM 246 CD2 LEU A 18 1.066 -9.316 6.441 1.00 53.43 C ATOM 0 H LEU A 18 0.864 -6.744 7.398 1.00 0.24 H new ATOM 0 HA LEU A 18 1.961 -7.528 10.032 1.00 33.02 H new ATOM 0 HB2 LEU A 18 3.687 -8.643 8.425 1.00 31.12 H new ATOM 0 HB3 LEU A 18 2.136 -9.410 8.704 1.00 31.12 H new ATOM 0 HG LEU A 18 2.271 -7.557 6.383 1.00 23.45 H new ATOM 0 HD11 LEU A 18 3.335 -9.259 4.955 1.00 42.32 H new ATOM 0 HD12 LEU A 18 4.442 -8.672 6.219 1.00 42.32 H new ATOM 0 HD13 LEU A 18 3.655 -10.259 6.392 1.00 42.32 H new ATOM 0 HD21 LEU A 18 0.902 -9.335 5.364 1.00 53.43 H new ATOM 0 HD22 LEU A 18 1.130 -10.337 6.816 1.00 53.43 H new ATOM 0 HD23 LEU A 18 0.235 -8.803 6.925 1.00 53.43 H new ATOM 258 N HIS A 19 4.274 -6.373 9.640 1.00 3.52 N ATOM 259 CA HIS A 19 5.362 -5.401 9.649 1.00 41.25 C ATOM 260 C HIS A 19 5.751 -5.008 8.226 1.00 34.13 C ATOM 261 O HIS A 19 6.126 -3.865 7.968 1.00 62.41 O ATOM 262 CB HIS A 19 6.577 -5.969 10.383 1.00 74.52 C ATOM 263 CG HIS A 19 6.509 -5.804 11.870 1.00 60.01 C ATOM 264 ND1 HIS A 19 6.939 -4.667 12.521 1.00 71.01 N ATOM 265 CD2 HIS A 19 6.056 -6.639 12.834 1.00 65.41 C ATOM 266 CE1 HIS A 19 6.755 -4.811 13.821 1.00 3.12 C ATOM 267 NE2 HIS A 19 6.221 -5.999 14.038 1.00 74.14 N ATOM 0 H HIS A 19 4.427 -7.182 10.242 1.00 3.52 H new ATOM 0 HA HIS A 19 5.015 -4.510 10.172 1.00 41.25 H new ATOM 0 HB2 HIS A 19 6.671 -7.029 10.147 1.00 74.52 H new ATOM 0 HB3 HIS A 19 7.477 -5.479 10.012 1.00 74.52 H new ATOM 0 HD2 HIS A 19 5.642 -7.625 12.684 1.00 65.41 H new ATOM 0 HE1 HIS A 19 7.000 -4.081 14.578 1.00 3.12 H new ATOM 0 HE2 HIS A 19 5.972 -6.379 14.951 1.00 74.14 H new ATOM 275 N GLY A 20 5.658 -5.964 7.307 1.00 20.30 N ATOM 276 CA GLY A 20 6.004 -5.699 5.923 1.00 41.31 C ATOM 277 C GLY A 20 4.789 -5.671 5.017 1.00 63.14 C ATOM 278 O GLY A 20 3.890 -6.502 5.147 1.00 40.12 O ATOM 0 H GLY A 20 5.349 -6.917 7.496 1.00 20.30 H new ATOM 0 HA2 GLY A 20 6.524 -4.743 5.858 1.00 41.31 H new ATOM 0 HA3 GLY A 20 6.697 -6.463 5.572 1.00 41.31 H new ATOM 282 N TYR A 21 4.761 -4.713 4.097 1.00 1.11 N ATOM 283 CA TYR A 21 3.645 -4.578 3.168 1.00 4.32 C ATOM 284 C TYR A 21 3.359 -5.901 2.465 1.00 53.22 C ATOM 285 O TYR A 21 4.258 -6.529 1.909 1.00 64.22 O ATOM 286 CB TYR A 21 3.945 -3.492 2.133 1.00 13.45 C ATOM 287 CG TYR A 21 4.135 -2.118 2.735 1.00 3.25 C ATOM 288 CD1 TYR A 21 3.043 -1.323 3.061 1.00 31.25 C ATOM 289 CD2 TYR A 21 5.407 -1.614 2.977 1.00 2.14 C ATOM 290 CE1 TYR A 21 3.212 -0.067 3.611 1.00 20.00 C ATOM 291 CE2 TYR A 21 5.586 -0.360 3.528 1.00 13.40 C ATOM 292 CZ TYR A 21 4.485 0.410 3.843 1.00 43.02 C ATOM 293 OH TYR A 21 4.659 1.661 4.390 1.00 30.41 O ATOM 0 H TYR A 21 5.498 -4.019 3.975 1.00 1.11 H new ATOM 0 HA TYR A 21 2.762 -4.292 3.739 1.00 4.32 H new ATOM 0 HB2 TYR A 21 4.845 -3.766 1.582 1.00 13.45 H new ATOM 0 HB3 TYR A 21 3.129 -3.454 1.412 1.00 13.45 H new ATOM 0 HD1 TYR A 21 2.045 -1.693 2.881 1.00 31.25 H new ATOM 0 HD2 TYR A 21 6.271 -2.213 2.730 1.00 2.14 H new ATOM 0 HE1 TYR A 21 2.352 0.538 3.858 1.00 20.00 H new ATOM 0 HE2 TYR A 21 6.582 0.016 3.711 1.00 13.40 H new ATOM 0 HH TYR A 21 5.617 1.844 4.489 1.00 30.41 H new ATOM 303 N GLY A 22 2.096 -6.318 2.494 1.00 43.43 N ATOM 304 CA GLY A 22 1.712 -7.563 1.856 1.00 54.04 C ATOM 305 C GLY A 22 0.390 -7.454 1.122 1.00 73.22 C ATOM 306 O GLY A 22 -0.276 -6.420 1.176 1.00 42.40 O ATOM 0 H GLY A 22 1.333 -5.816 2.948 1.00 43.43 H new ATOM 0 HA2 GLY A 22 2.490 -7.863 1.154 1.00 54.04 H new ATOM 0 HA3 GLY A 22 1.642 -8.348 2.609 1.00 54.04 H new ATOM 310 N CYS A 23 0.008 -8.524 0.432 1.00 41.22 N ATOM 311 CA CYS A 23 -1.242 -8.545 -0.318 1.00 42.54 C ATOM 312 C CYS A 23 -2.219 -9.551 0.281 1.00 34.31 C ATOM 313 O CYS A 23 -1.872 -10.710 0.510 1.00 22.15 O ATOM 314 CB CYS A 23 -0.975 -8.888 -1.785 1.00 42.33 C ATOM 315 SG CYS A 23 -0.015 -10.417 -2.028 1.00 51.03 S ATOM 0 H CYS A 23 0.547 -9.388 0.377 1.00 41.22 H new ATOM 0 HA CYS A 23 -1.689 -7.552 -0.259 1.00 42.54 H new ATOM 0 HB2 CYS A 23 -1.929 -8.984 -2.304 1.00 42.33 H new ATOM 0 HB3 CYS A 23 -0.441 -8.059 -2.250 1.00 42.33 H new ATOM 320 N CYS A 24 -3.444 -9.101 0.532 1.00 0.34 N ATOM 321 CA CYS A 24 -4.473 -9.960 1.105 1.00 21.21 C ATOM 322 C CYS A 24 -5.840 -9.646 0.505 1.00 52.12 C ATOM 323 O CYS A 24 -6.223 -8.482 0.384 1.00 62.04 O ATOM 324 CB CYS A 24 -4.520 -9.791 2.625 1.00 71.40 C ATOM 325 SG CYS A 24 -4.928 -8.103 3.173 1.00 3.43 S ATOM 0 H CYS A 24 -3.748 -8.145 0.347 1.00 0.34 H new ATOM 0 HA CYS A 24 -4.221 -10.994 0.869 1.00 21.21 H new ATOM 0 HB2 CYS A 24 -5.257 -10.482 3.034 1.00 71.40 H new ATOM 0 HB3 CYS A 24 -3.553 -10.073 3.041 1.00 71.40 H new