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+ -118:sc= -0.2 (180deg=-3.91!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.655 K(o=-0.66,f=-2.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0895 X(o=-0.089,f=-0.089) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.610 -0.899 -2.660 1.00 50.33 N ATOM 2 CA CYS A 1 1.489 -0.252 -1.694 1.00 1.31 C ATOM 3 C CYS A 1 2.052 1.050 -2.257 1.00 11.21 C ATOM 4 O CYS A 1 2.063 1.279 -3.467 1.00 11.14 O ATOM 5 CB CYS A 1 2.634 -1.190 -1.306 1.00 50.35 C ATOM 6 SG CYS A 1 2.303 -2.194 0.177 1.00 11.20 S ATOM 0 H1 CYS A 1 -0.351 -0.963 -2.267 1.00 50.33 H new ATOM 0 H2 CYS A 1 0.589 -0.342 -3.538 1.00 50.33 H new ATOM 0 H3 CYS A 1 0.964 -1.855 -2.866 1.00 50.33 H new ATOM 0 HA CYS A 1 0.902 -0.019 -0.806 1.00 1.31 H new ATOM 0 HB2 CYS A 1 2.843 -1.856 -2.143 1.00 50.35 H new ATOM 0 HB3 CYS A 1 3.533 -0.598 -1.137 1.00 50.35 H new ATOM 11 N PRO A 2 2.531 1.924 -1.360 1.00 2.44 N ATOM 12 CA PRO A 2 3.105 3.218 -1.743 1.00 22.30 C ATOM 13 C PRO A 2 4.444 3.069 -2.459 1.00 35.44 C ATOM 14 O PRO A 2 5.490 2.951 -1.820 1.00 53.14 O ATOM 15 CB PRO A 2 3.292 3.934 -0.403 1.00 61.12 C ATOM 16 CG PRO A 2 3.420 2.838 0.598 1.00 72.13 C ATOM 17 CD PRO A 2 2.550 1.718 0.098 1.00 22.52 C ATOM 0 HA PRO A 2 2.466 3.756 -2.444 1.00 22.30 H new ATOM 0 HB2 PRO A 2 4.180 4.567 -0.413 1.00 61.12 H new ATOM 0 HB3 PRO A 2 2.443 4.579 -0.177 1.00 61.12 H new ATOM 0 HG2 PRO A 2 4.457 2.515 0.692 1.00 72.13 H new ATOM 0 HG3 PRO A 2 3.099 3.171 1.585 1.00 72.13 H new ATOM 0 HD2 PRO A 2 2.960 0.743 0.361 1.00 22.52 H new ATOM 0 HD3 PRO A 2 1.548 1.767 0.524 1.00 22.52 H new ATOM 25 N ASP A 3 4.403 3.075 -3.786 1.00 71.23 N ATOM 26 CA ASP A 3 5.613 2.942 -4.589 1.00 23.11 C ATOM 27 C ASP A 3 5.289 3.016 -6.078 1.00 10.53 C ATOM 28 O ASP A 3 4.152 2.809 -6.501 1.00 72.05 O ATOM 29 CB ASP A 3 6.318 1.621 -4.273 1.00 54.52 C ATOM 30 CG ASP A 3 5.342 0.512 -3.933 1.00 22.11 C ATOM 31 OD1 ASP A 3 4.748 -0.064 -4.869 1.00 12.34 O ATOM 32 OD2 ASP A 3 5.174 0.218 -2.731 1.00 50.40 O ATOM 0 H ASP A 3 3.545 3.171 -4.329 1.00 71.23 H new ATOM 0 HA ASP A 3 6.278 3.769 -4.339 1.00 23.11 H new ATOM 0 HB2 ASP A 3 6.921 1.320 -5.130 1.00 54.52 H new ATOM 0 HB3 ASP A 3 7.002 1.768 -3.437 1.00 54.52 H new ATOM 37 N PRO A 4 6.311 3.321 -6.892 1.00 33.14 N ATOM 38 CA PRO A 4 6.159 3.431 -8.346 1.00 30.45 C ATOM 39 C PRO A 4 5.907 2.079 -9.006 1.00 5.33 C ATOM 40 O PRO A 4 4.994 1.934 -9.818 1.00 40.42 O ATOM 41 CB PRO A 4 7.503 4.006 -8.800 1.00 34.00 C ATOM 42 CG PRO A 4 8.468 3.593 -7.744 1.00 24.24 C ATOM 43 CD PRO A 4 7.693 3.581 -6.455 1.00 71.13 C ATOM 0 HA PRO A 4 5.302 4.046 -8.622 1.00 30.45 H new ATOM 0 HB2 PRO A 4 7.792 3.614 -9.775 1.00 34.00 H new ATOM 0 HB3 PRO A 4 7.458 5.091 -8.893 1.00 34.00 H new ATOM 0 HG2 PRO A 4 8.883 2.608 -7.959 1.00 24.24 H new ATOM 0 HG3 PRO A 4 9.306 4.287 -7.689 1.00 24.24 H new ATOM 0 HD2 PRO A 4 8.053 2.807 -5.777 1.00 71.13 H new ATOM 0 HD3 PRO A 4 7.776 4.531 -5.927 1.00 71.13 H new ATOM 51 N VAL A 5 6.723 1.092 -8.651 1.00 64.42 N ATOM 52 CA VAL A 5 6.588 -0.249 -9.208 1.00 62.04 C ATOM 53 C VAL A 5 5.892 -1.184 -8.226 1.00 72.55 C ATOM 54 O VAL A 5 5.999 -1.018 -7.011 1.00 43.23 O ATOM 55 CB VAL A 5 7.960 -0.843 -9.582 1.00 14.35 C ATOM 56 CG1 VAL A 5 8.688 0.068 -10.558 1.00 1.11 C ATOM 57 CG2 VAL A 5 8.796 -1.077 -8.333 1.00 11.04 C ATOM 0 H VAL A 5 7.485 1.195 -7.980 1.00 64.42 H new ATOM 0 HA VAL A 5 5.982 -0.158 -10.110 1.00 62.04 H new ATOM 0 HB VAL A 5 7.800 -1.804 -10.070 1.00 14.35 H new ATOM 0 HG11 VAL A 5 9.655 -0.368 -10.811 1.00 1.11 H new ATOM 0 HG12 VAL A 5 8.093 0.180 -11.464 1.00 1.11 H new ATOM 0 HG13 VAL A 5 8.839 1.045 -10.100 1.00 1.11 H new ATOM 0 HG21 VAL A 5 9.762 -1.497 -8.615 1.00 11.04 H new ATOM 0 HG22 VAL A 5 8.949 -0.130 -7.815 1.00 11.04 H new ATOM 0 HG23 VAL A 5 8.277 -1.772 -7.673 1.00 11.04 H new ATOM 67 N TYR A 6 5.178 -2.169 -8.761 1.00 22.11 N ATOM 68 CA TYR A 6 4.462 -3.131 -7.932 1.00 31.12 C ATOM 69 C TYR A 6 5.272 -4.413 -7.762 1.00 15.14 C ATOM 70 O TYR A 6 6.180 -4.697 -8.543 1.00 51.01 O ATOM 71 CB TYR A 6 3.100 -3.453 -8.549 1.00 33.23 C ATOM 72 CG TYR A 6 2.249 -2.231 -8.809 1.00 14.12 C ATOM 73 CD1 TYR A 6 1.854 -1.897 -10.099 1.00 1.24 C ATOM 74 CD2 TYR A 6 1.840 -1.410 -7.765 1.00 53.45 C ATOM 75 CE1 TYR A 6 1.077 -0.781 -10.341 1.00 50.44 C ATOM 76 CE2 TYR A 6 1.061 -0.292 -7.999 1.00 24.53 C ATOM 77 CZ TYR A 6 0.683 0.018 -9.288 1.00 72.02 C ATOM 78 OH TYR A 6 -0.091 1.131 -9.525 1.00 33.23 O ATOM 0 H TYR A 6 5.080 -2.322 -9.765 1.00 22.11 H new ATOM 0 HA TYR A 6 4.312 -2.685 -6.949 1.00 31.12 H new ATOM 0 HB2 TYR A 6 3.253 -3.986 -9.488 1.00 33.23 H new ATOM 0 HB3 TYR A 6 2.560 -4.127 -7.884 1.00 33.23 H new ATOM 0 HD1 TYR A 6 2.160 -2.521 -10.926 1.00 1.24 H new ATOM 0 HD2 TYR A 6 2.136 -1.649 -6.754 1.00 53.45 H new ATOM 0 HE1 TYR A 6 0.779 -0.535 -11.350 1.00 50.44 H new ATOM 0 HE2 TYR A 6 0.750 0.335 -7.176 1.00 24.53 H new ATOM 0 HH TYR A 6 -0.282 1.583 -8.677 1.00 33.23 H new ATOM 88 N THR A 7 4.935 -5.186 -6.733 1.00 51.44 N ATOM 89 CA THR A 7 5.629 -6.437 -6.458 1.00 62.14 C ATOM 90 C THR A 7 4.678 -7.625 -6.550 1.00 64.11 C ATOM 91 O THR A 7 4.812 -8.474 -7.432 1.00 24.11 O ATOM 92 CB THR A 7 6.282 -6.423 -5.063 1.00 54.20 C ATOM 93 OG1 THR A 7 6.815 -5.123 -4.785 1.00 62.50 O ATOM 94 CG2 THR A 7 7.389 -7.462 -4.973 1.00 3.51 C ATOM 0 H THR A 7 4.185 -4.967 -6.077 1.00 51.44 H new ATOM 0 HA THR A 7 6.408 -6.539 -7.214 1.00 62.14 H new ATOM 0 HB THR A 7 5.517 -6.667 -4.325 1.00 54.20 H new ATOM 0 HG1 THR A 7 7.227 -5.122 -3.896 1.00 62.50 H new ATOM 0 HG21 THR A 7 7.835 -7.433 -3.979 1.00 3.51 H new ATOM 0 HG22 THR A 7 6.974 -8.453 -5.156 1.00 3.51 H new ATOM 0 HG23 THR A 7 8.153 -7.245 -5.720 1.00 3.51 H new ATOM 102 N CYS A 8 3.717 -7.679 -5.635 1.00 31.54 N ATOM 103 CA CYS A 8 2.742 -8.764 -5.612 1.00 4.52 C ATOM 104 C CYS A 8 1.935 -8.796 -6.906 1.00 71.42 C ATOM 105 O CYS A 8 2.147 -7.980 -7.803 1.00 12.11 O ATOM 106 CB CYS A 8 1.802 -8.607 -4.415 1.00 41.01 C ATOM 107 SG CYS A 8 2.443 -9.323 -2.867 1.00 72.14 S ATOM 0 H CYS A 8 3.592 -6.984 -4.899 1.00 31.54 H new ATOM 0 HA CYS A 8 3.284 -9.705 -5.519 1.00 4.52 H new ATOM 0 HB2 CYS A 8 1.605 -7.547 -4.258 1.00 41.01 H new ATOM 0 HB3 CYS A 8 0.847 -9.077 -4.652 1.00 41.01 H new ATOM 112 N ARG A 9 1.009 -9.745 -6.995 1.00 72.44 N ATOM 113 CA ARG A 9 0.170 -9.886 -8.180 1.00 2.43 C ATOM 114 C ARG A 9 -0.885 -8.784 -8.233 1.00 25.25 C ATOM 115 O ARG A 9 -1.202 -8.146 -7.229 1.00 21.14 O ATOM 116 CB ARG A 9 -0.508 -11.257 -8.191 1.00 41.11 C ATOM 117 CG ARG A 9 0.324 -12.342 -8.855 1.00 73.12 C ATOM 118 CD ARG A 9 -0.138 -13.730 -8.440 1.00 21.22 C ATOM 119 NE ARG A 9 -1.403 -14.098 -9.070 1.00 12.53 N ATOM 120 CZ ARG A 9 -2.088 -15.192 -8.759 1.00 34.32 C ATOM 121 NH1 ARG A 9 -1.633 -16.022 -7.831 1.00 23.41 N ATOM 122 NH2 ARG A 9 -3.232 -15.458 -9.376 1.00 73.24 N ATOM 0 H ARG A 9 0.820 -10.428 -6.261 1.00 72.44 H new ATOM 0 HA ARG A 9 0.808 -9.797 -9.059 1.00 2.43 H new ATOM 0 HB2 ARG A 9 -0.725 -11.554 -7.165 1.00 41.11 H new ATOM 0 HB3 ARG A 9 -1.464 -11.176 -8.708 1.00 41.11 H new ATOM 0 HG2 ARG A 9 0.255 -12.243 -9.938 1.00 73.12 H new ATOM 0 HG3 ARG A 9 1.373 -12.212 -8.589 1.00 73.12 H new ATOM 0 HD2 ARG A 9 0.626 -14.461 -8.707 1.00 21.22 H new ATOM 0 HD3 ARG A 9 -0.249 -13.766 -7.356 1.00 21.22 H new ATOM 0 HE ARG A 9 -1.781 -13.481 -9.788 1.00 12.53 H new ATOM 0 HH11 ARG A 9 -0.754 -15.821 -7.354 1.00 23.41 H new ATOM 0 HH12 ARG A 9 -2.162 -16.862 -7.594 1.00 23.41 H new ATOM 0 HH21 ARG A 9 -3.586 -14.822 -10.090 1.00 73.24 H new ATOM 0 HH22 ARG A 9 -3.757 -16.299 -9.136 1.00 73.24 H new ATOM 136 N PRO A 10 -1.441 -8.554 -9.431 1.00 61.41 N ATOM 137 CA PRO A 10 -2.468 -7.530 -9.644 1.00 20.22 C ATOM 138 C PRO A 10 -3.795 -7.896 -8.988 1.00 54.44 C ATOM 139 O PRO A 10 -4.057 -9.063 -8.701 1.00 64.04 O ATOM 140 CB PRO A 10 -2.617 -7.488 -11.167 1.00 31.34 C ATOM 141 CG PRO A 10 -2.185 -8.838 -11.627 1.00 12.32 C ATOM 142 CD PRO A 10 -1.111 -9.277 -10.671 1.00 3.10 C ATOM 0 HA PRO A 10 -2.188 -6.573 -9.204 1.00 20.22 H new ATOM 0 HB2 PRO A 10 -3.647 -7.281 -11.459 1.00 31.34 H new ATOM 0 HB3 PRO A 10 -1.998 -6.704 -11.604 1.00 31.34 H new ATOM 0 HG2 PRO A 10 -3.021 -9.538 -11.623 1.00 12.32 H new ATOM 0 HG3 PRO A 10 -1.806 -8.800 -12.648 1.00 12.32 H new ATOM 0 HD2 PRO A 10 -1.123 -10.357 -10.522 1.00 3.10 H new ATOM 0 HD3 PRO A 10 -0.117 -9.016 -11.036 1.00 3.10 H new ATOM 150 N GLY A 11 -4.632 -6.889 -8.754 1.00 41.24 N ATOM 151 CA GLY A 11 -5.923 -7.125 -8.135 1.00 24.43 C ATOM 152 C GLY A 11 -5.846 -7.132 -6.621 1.00 15.32 C ATOM 153 O GLY A 11 -6.611 -6.437 -5.952 1.00 52.03 O ATOM 0 H GLY A 11 -4.438 -5.914 -8.982 1.00 41.24 H new ATOM 0 HA2 GLY A 11 -6.623 -6.354 -8.457 1.00 24.43 H new ATOM 0 HA3 GLY A 11 -6.319 -8.080 -8.480 1.00 24.43 H new ATOM 157 N GLN A 12 -4.923 -7.919 -6.080 1.00 22.44 N ATOM 158 CA GLN A 12 -4.752 -8.015 -4.635 1.00 12.44 C ATOM 159 C GLN A 12 -4.296 -6.681 -4.051 1.00 61.44 C ATOM 160 O GLN A 12 -3.328 -6.083 -4.523 1.00 20.31 O ATOM 161 CB GLN A 12 -3.740 -9.109 -4.290 1.00 40.44 C ATOM 162 CG GLN A 12 -4.356 -10.494 -4.176 1.00 52.53 C ATOM 163 CD GLN A 12 -5.291 -10.620 -2.990 1.00 33.32 C ATOM 164 OE1 GLN A 12 -6.413 -10.114 -3.012 1.00 54.22 O ATOM 165 NE2 GLN A 12 -4.833 -11.299 -1.945 1.00 31.24 N ATOM 0 H GLN A 12 -4.282 -8.500 -6.620 1.00 22.44 H new ATOM 0 HA GLN A 12 -5.717 -8.272 -4.197 1.00 12.44 H new ATOM 0 HB2 GLN A 12 -2.963 -9.128 -5.054 1.00 40.44 H new ATOM 0 HB3 GLN A 12 -3.254 -8.858 -3.347 1.00 40.44 H new ATOM 0 HG2 GLN A 12 -4.903 -10.721 -5.091 1.00 52.53 H new ATOM 0 HG3 GLN A 12 -3.561 -11.235 -4.088 1.00 52.53 H new ATOM 0 HE21 GLN A 12 -3.896 -11.702 -1.969 1.00 31.24 H new ATOM 0 HE22 GLN A 12 -5.418 -11.418 -1.118 1.00 31.24 H new ATOM 174 N THR A 13 -4.999 -6.219 -3.022 1.00 74.32 N ATOM 175 CA THR A 13 -4.668 -4.956 -2.375 1.00 62.14 C ATOM 176 C THR A 13 -3.530 -5.132 -1.377 1.00 2.14 C ATOM 177 O THR A 13 -3.426 -6.164 -0.714 1.00 22.44 O ATOM 178 CB THR A 13 -5.888 -4.361 -1.647 1.00 4.20 C ATOM 179 OG1 THR A 13 -5.576 -3.050 -1.161 1.00 33.43 O ATOM 180 CG2 THR A 13 -6.313 -5.250 -0.488 1.00 4.31 C ATOM 0 H THR A 13 -5.802 -6.701 -2.619 1.00 74.32 H new ATOM 0 HA THR A 13 -4.354 -4.270 -3.162 1.00 62.14 H new ATOM 0 HB THR A 13 -6.713 -4.298 -2.357 1.00 4.20 H new ATOM 0 HG1 THR A 13 -6.357 -2.677 -0.701 1.00 33.43 H new ATOM 0 HG21 THR A 13 -7.176 -4.809 0.011 1.00 4.31 H new ATOM 0 HG22 THR A 13 -6.577 -6.238 -0.865 1.00 4.31 H new ATOM 0 HG23 THR A 13 -5.491 -5.340 0.222 1.00 4.31 H new ATOM 188 N CYS A 14 -2.678 -4.117 -1.273 1.00 21.43 N ATOM 189 CA CYS A 14 -1.547 -4.159 -0.354 1.00 64.11 C ATOM 190 C CYS A 14 -1.971 -3.742 1.051 1.00 51.41 C ATOM 191 O CYS A 14 -2.430 -2.619 1.265 1.00 21.21 O ATOM 192 CB CYS A 14 -0.424 -3.246 -0.852 1.00 75.12 C ATOM 193 SG CYS A 14 1.247 -3.798 -0.382 1.00 52.13 S ATOM 0 H CYS A 14 -2.750 -3.255 -1.814 1.00 21.43 H new ATOM 0 HA CYS A 14 -1.182 -5.185 -0.314 1.00 64.11 H new ATOM 0 HB2 CYS A 14 -0.480 -3.178 -1.938 1.00 75.12 H new ATOM 0 HB3 CYS A 14 -0.587 -2.242 -0.461 1.00 75.12 H new ATOM 198 N CYS A 15 -1.814 -4.653 2.005 1.00 14.34 N ATOM 199 CA CYS A 15 -2.181 -4.381 3.390 1.00 22.01 C ATOM 200 C CYS A 15 -0.938 -4.186 4.253 1.00 2.24 C ATOM 201 O CYS A 15 0.134 -4.707 3.944 1.00 52.45 O ATOM 202 CB CYS A 15 -3.029 -5.525 3.949 1.00 21.21 C ATOM 203 SG CYS A 15 -2.235 -7.161 3.839 1.00 32.34 S ATOM 0 H CYS A 15 -1.435 -5.586 1.845 1.00 14.34 H new ATOM 0 HA CYS A 15 -2.765 -3.461 3.411 1.00 22.01 H new ATOM 0 HB2 CYS A 15 -3.261 -5.315 4.993 1.00 21.21 H new ATOM 0 HB3 CYS A 15 -3.977 -5.556 3.412 1.00 21.21 H new ATOM 208 N ARG A 16 -1.090 -3.432 5.338 1.00 64.34 N ATOM 209 CA ARG A 16 0.020 -3.167 6.245 1.00 21.33 C ATOM 210 C ARG A 16 -0.209 -3.842 7.595 1.00 45.31 C ATOM 211 O ARG A 16 0.157 -3.303 8.639 1.00 34.51 O ATOM 212 CB ARG A 16 0.199 -1.661 6.440 1.00 50.50 C ATOM 213 CG ARG A 16 -1.054 -0.958 6.937 1.00 3.31 C ATOM 214 CD ARG A 16 -1.837 -0.338 5.790 1.00 33.45 C ATOM 215 NE ARG A 16 -3.274 -0.327 6.053 1.00 41.23 N ATOM 216 CZ ARG A 16 -4.156 0.306 5.287 1.00 63.13 C ATOM 217 NH1 ARG A 16 -3.750 0.974 4.216 1.00 3.51 N ATOM 218 NH2 ARG A 16 -5.447 0.270 5.591 1.00 42.23 N ATOM 0 H ARG A 16 -1.971 -2.995 5.609 1.00 64.34 H new ATOM 0 HA ARG A 16 0.926 -3.579 5.801 1.00 21.33 H new ATOM 0 HB2 ARG A 16 1.008 -1.489 7.150 1.00 50.50 H new ATOM 0 HB3 ARG A 16 0.505 -1.214 5.494 1.00 50.50 H new ATOM 0 HG2 ARG A 16 -1.686 -1.670 7.467 1.00 3.31 H new ATOM 0 HG3 ARG A 16 -0.778 -0.183 7.652 1.00 3.31 H new ATOM 0 HD2 ARG A 16 -1.491 0.682 5.624 1.00 33.45 H new ATOM 0 HD3 ARG A 16 -1.640 -0.895 4.874 1.00 33.45 H new ATOM 0 HE ARG A 16 -3.619 -0.833 6.869 1.00 41.23 H new ATOM 0 HH11 ARG A 16 -2.758 1.003 3.978 1.00 3.51 H new ATOM 0 HH12 ARG A 16 -4.429 1.459 3.630 1.00 3.51 H new ATOM 0 HH21 ARG A 16 -5.763 -0.244 6.413 1.00 42.23 H new ATOM 0 HH22 ARG A 16 -6.123 0.756 5.002 1.00 42.23 H new ATOM 232 N GLY A 17 -0.816 -5.024 7.565 1.00 72.14 N ATOM 233 CA GLY A 17 -1.084 -5.752 8.791 1.00 23.21 C ATOM 234 C GLY A 17 0.183 -6.248 9.459 1.00 4.23 C ATOM 235 O GLY A 17 0.612 -5.702 10.477 1.00 42.22 O ATOM 0 H GLY A 17 -1.127 -5.491 6.713 1.00 72.14 H new ATOM 0 HA2 GLY A 17 -1.627 -5.107 9.482 1.00 23.21 H new ATOM 0 HA3 GLY A 17 -1.732 -6.601 8.572 1.00 23.21 H new ATOM 239 N LEU A 18 0.784 -7.286 8.888 1.00 1.02 N ATOM 240 CA LEU A 18 2.010 -7.857 9.436 1.00 73.10 C ATOM 241 C LEU A 18 3.065 -6.777 9.652 1.00 14.22 C ATOM 242 O LEU A 18 2.951 -5.669 9.126 1.00 63.32 O ATOM 243 CB LEU A 18 2.554 -8.938 8.501 1.00 44.04 C ATOM 244 CG LEU A 18 1.931 -10.327 8.645 1.00 4.11 C ATOM 245 CD1 LEU A 18 2.255 -11.186 7.433 1.00 64.02 C ATOM 246 CD2 LEU A 18 2.416 -10.998 9.922 1.00 73.51 C ATOM 0 H LEU A 18 0.443 -7.750 8.046 1.00 1.02 H new ATOM 0 HA LEU A 18 1.773 -8.305 10.401 1.00 73.10 H new ATOM 0 HB2 LEU A 18 2.415 -8.604 7.473 1.00 44.04 H new ATOM 0 HB3 LEU A 18 3.628 -9.025 8.665 1.00 44.04 H new ATOM 0 HG LEU A 18 0.848 -10.215 8.705 1.00 4.11 H new ATOM 0 HD11 LEU A 18 1.803 -12.171 7.554 1.00 64.02 H new ATOM 0 HD12 LEU A 18 1.858 -10.712 6.535 1.00 64.02 H new ATOM 0 HD13 LEU A 18 3.336 -11.292 7.340 1.00 64.02 H new ATOM 0 HD21 LEU A 18 1.963 -11.986 10.009 1.00 73.51 H new ATOM 0 HD22 LEU A 18 3.501 -11.098 9.891 1.00 73.51 H new ATOM 0 HD23 LEU A 18 2.132 -10.392 10.782 1.00 73.51 H new ATOM 258 N HIS A 19 4.092 -7.107 10.429 1.00 71.05 N ATOM 259 CA HIS A 19 5.169 -6.166 10.712 1.00 4.31 C ATOM 260 C HIS A 19 5.727 -5.574 9.421 1.00 5.23 C ATOM 261 O HIS A 19 6.109 -4.405 9.377 1.00 60.12 O ATOM 262 CB HIS A 19 6.286 -6.857 11.494 1.00 24.15 C ATOM 263 CG HIS A 19 5.808 -7.556 12.730 1.00 63.23 C ATOM 264 ND1 HIS A 19 5.012 -6.949 13.678 1.00 45.20 N ATOM 265 CD2 HIS A 19 6.017 -8.820 13.169 1.00 54.52 C ATOM 266 CE1 HIS A 19 4.753 -7.808 14.648 1.00 44.33 C ATOM 267 NE2 HIS A 19 5.351 -8.951 14.363 1.00 53.35 N ATOM 0 H HIS A 19 4.201 -8.019 10.873 1.00 71.05 H new ATOM 0 HA HIS A 19 4.760 -5.356 11.316 1.00 4.31 H new ATOM 0 HB2 HIS A 19 6.779 -7.581 10.845 1.00 24.15 H new ATOM 0 HB3 HIS A 19 7.036 -6.116 11.772 1.00 24.15 H new ATOM 0 HD2 HIS A 19 6.599 -9.583 12.673 1.00 54.52 H new ATOM 0 HE1 HIS A 19 4.154 -7.609 15.525 1.00 44.33 H new ATOM 0 HE2 HIS A 19 5.323 -9.794 14.937 1.00 53.35 H new ATOM 275 N GLY A 20 5.773 -6.390 8.372 1.00 15.15 N ATOM 276 CA GLY A 20 6.286 -5.929 7.096 1.00 62.33 C ATOM 277 C GLY A 20 5.197 -5.779 6.052 1.00 31.45 C ATOM 278 O GLY A 20 4.305 -6.622 5.951 1.00 70.13 O ATOM 0 H GLY A 20 5.464 -7.362 8.384 1.00 15.15 H new ATOM 0 HA2 GLY A 20 6.787 -4.971 7.234 1.00 62.33 H new ATOM 0 HA3 GLY A 20 7.037 -6.632 6.735 1.00 62.33 H new ATOM 282 N TYR A 21 5.267 -4.704 5.276 1.00 3.34 N ATOM 283 CA TYR A 21 4.277 -4.444 4.238 1.00 12.04 C ATOM 284 C TYR A 21 4.109 -5.658 3.330 1.00 53.02 C ATOM 285 O TYR A 21 5.086 -6.220 2.839 1.00 64.43 O ATOM 286 CB TYR A 21 4.684 -3.225 3.409 1.00 1.11 C ATOM 287 CG TYR A 21 4.294 -1.907 4.038 1.00 11.45 C ATOM 288 CD1 TYR A 21 3.012 -1.393 3.883 1.00 2.12 C ATOM 289 CD2 TYR A 21 5.207 -1.174 4.787 1.00 33.44 C ATOM 290 CE1 TYR A 21 2.651 -0.189 4.456 1.00 42.53 C ATOM 291 CE2 TYR A 21 4.854 0.030 5.365 1.00 61.03 C ATOM 292 CZ TYR A 21 3.575 0.519 5.196 1.00 64.21 C ATOM 293 OH TYR A 21 3.221 1.719 5.768 1.00 33.12 O ATOM 0 H TYR A 21 6.000 -3.998 5.346 1.00 3.34 H new ATOM 0 HA TYR A 21 3.323 -4.242 4.724 1.00 12.04 H new ATOM 0 HB2 TYR A 21 5.764 -3.241 3.260 1.00 1.11 H new ATOM 0 HB3 TYR A 21 4.225 -3.297 2.423 1.00 1.11 H new ATOM 0 HD1 TYR A 21 2.286 -1.944 3.305 1.00 2.12 H new ATOM 0 HD2 TYR A 21 6.210 -1.552 4.919 1.00 33.44 H new ATOM 0 HE1 TYR A 21 1.650 0.196 4.325 1.00 42.53 H new ATOM 0 HE2 TYR A 21 5.575 0.585 5.946 1.00 61.03 H new ATOM 0 HH TYR A 21 3.987 2.087 6.256 1.00 33.12 H new ATOM 303 N GLY A 22 2.859 -6.056 3.110 1.00 22.33 N ATOM 304 CA GLY A 22 2.584 -7.200 2.261 1.00 33.51 C ATOM 305 C GLY A 22 1.237 -7.101 1.573 1.00 51.32 C ATOM 306 O GLY A 22 0.472 -6.168 1.820 1.00 2.25 O ATOM 0 H GLY A 22 2.033 -5.607 3.505 1.00 22.33 H new ATOM 0 HA2 GLY A 22 3.368 -7.287 1.508 1.00 33.51 H new ATOM 0 HA3 GLY A 22 2.616 -8.110 2.861 1.00 33.51 H new ATOM 310 N CYS A 23 0.945 -8.063 0.704 1.00 24.13 N ATOM 311 CA CYS A 23 -0.317 -8.080 -0.024 1.00 52.44 C ATOM 312 C CYS A 23 -1.249 -9.155 0.526 1.00 31.22 C ATOM 313 O CYS A 23 -0.834 -10.290 0.765 1.00 43.51 O ATOM 314 CB CYS A 23 -0.067 -8.320 -1.515 1.00 30.15 C ATOM 315 SG CYS A 23 0.794 -9.883 -1.881 1.00 73.31 S ATOM 0 H CYS A 23 1.567 -8.842 0.487 1.00 24.13 H new ATOM 0 HA CYS A 23 -0.795 -7.109 0.106 1.00 52.44 H new ATOM 0 HB2 CYS A 23 -1.023 -8.313 -2.039 1.00 30.15 H new ATOM 0 HB3 CYS A 23 0.520 -7.492 -1.912 1.00 30.15 H new ATOM 320 N CYS A 24 -2.511 -8.791 0.726 1.00 54.15 N ATOM 321 CA CYS A 24 -3.503 -9.723 1.248 1.00 54.11 C ATOM 322 C CYS A 24 -4.916 -9.276 0.881 1.00 64.43 C ATOM 323 O CYS A 24 -5.146 -8.108 0.567 1.00 23.40 O ATOM 324 CB CYS A 24 -3.373 -9.840 2.768 1.00 62.33 C ATOM 325 SG CYS A 24 -3.941 -8.369 3.679 1.00 52.32 S ATOM 0 H CYS A 24 -2.871 -7.856 0.534 1.00 54.15 H new ATOM 0 HA CYS A 24 -3.321 -10.699 0.798 1.00 54.11 H new ATOM 0 HB2 CYS A 24 -3.944 -10.705 3.105 1.00 62.33 H new ATOM 0 HB3 CYS A 24 -2.329 -10.029 3.019 1.00 62.33 H new