USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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+ -125:sc= -0.579 (180deg=-0.949) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 13:sc= 0.705 USER MOD Single : A 12 GLN : amide:sc= -0.0163 K(o=-0.016,f=-1) 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 1.341 -0.394 0.037 1.00 5.53 N ATOM 2 CA CYS A 1 2.049 -0.364 -1.237 1.00 4.42 C ATOM 3 C CYS A 1 2.598 1.032 -1.522 1.00 31.34 C ATOM 4 O CYS A 1 2.155 2.028 -0.950 1.00 44.42 O ATOM 5 CB CYS A 1 1.120 -0.799 -2.371 1.00 34.30 C ATOM 6 SG CYS A 1 1.102 -2.596 -2.669 1.00 61.33 S ATOM 0 H1 CYS A 1 1.744 -1.139 0.641 1.00 5.53 H new ATOM 0 H2 CYS A 1 1.440 0.526 0.511 1.00 5.53 H new ATOM 0 H3 CYS A 1 0.334 -0.591 -0.130 1.00 5.53 H new ATOM 0 HA CYS A 1 2.886 -1.059 -1.175 1.00 4.42 H new ATOM 0 HB2 CYS A 1 0.106 -0.469 -2.143 1.00 34.30 H new ATOM 0 HB3 CYS A 1 1.421 -0.292 -3.288 1.00 34.30 H new ATOM 11 N PRO A 2 3.585 1.106 -2.427 1.00 21.24 N ATOM 12 CA PRO A 2 4.215 2.373 -2.809 1.00 0.11 C ATOM 13 C PRO A 2 3.278 3.267 -3.613 1.00 74.05 C ATOM 14 O PRO A 2 3.336 4.493 -3.514 1.00 33.33 O ATOM 15 CB PRO A 2 5.403 1.934 -3.668 1.00 62.41 C ATOM 16 CG PRO A 2 5.007 0.603 -4.210 1.00 4.51 C ATOM 17 CD PRO A 2 4.162 -0.042 -3.147 1.00 11.30 C ATOM 0 HA PRO A 2 4.497 2.966 -1.939 1.00 0.11 H new ATOM 0 HB2 PRO A 2 5.596 2.646 -4.470 1.00 62.41 H new ATOM 0 HB3 PRO A 2 6.316 1.865 -3.076 1.00 62.41 H new ATOM 0 HG2 PRO A 2 4.449 0.711 -5.140 1.00 4.51 H new ATOM 0 HG3 PRO A 2 5.884 -0.004 -4.433 1.00 4.51 H new ATOM 0 HD2 PRO A 2 3.388 -0.676 -3.579 1.00 11.30 H new ATOM 0 HD3 PRO A 2 4.758 -0.672 -2.487 1.00 11.30 H new ATOM 25 N ASP A 3 2.415 2.646 -4.410 1.00 15.11 N ATOM 26 CA ASP A 3 1.463 3.386 -5.231 1.00 20.02 C ATOM 27 C ASP A 3 0.677 4.384 -4.386 1.00 31.41 C ATOM 28 O ASP A 3 0.599 4.272 -3.162 1.00 40.42 O ATOM 29 CB ASP A 3 0.503 2.422 -5.930 1.00 13.41 C ATOM 30 CG ASP A 3 1.032 1.948 -7.269 1.00 33.30 C ATOM 31 OD1 ASP A 3 1.754 0.929 -7.295 1.00 5.34 O ATOM 32 OD2 ASP A 3 0.722 2.594 -8.292 1.00 23.05 O ATOM 0 H ASP A 3 2.355 1.632 -4.505 1.00 15.11 H new ATOM 0 HA ASP A 3 2.023 3.939 -5.985 1.00 20.02 H new ATOM 0 HB2 ASP A 3 0.326 1.560 -5.287 1.00 13.41 H new ATOM 0 HB3 ASP A 3 -0.459 2.914 -6.076 1.00 13.41 H new ATOM 37 N PRO A 4 0.080 5.383 -5.052 1.00 44.32 N ATOM 38 CA PRO A 4 -0.710 6.420 -4.382 1.00 42.43 C ATOM 39 C PRO A 4 -2.021 5.879 -3.823 1.00 54.44 C ATOM 40 O PRO A 4 -2.504 6.340 -2.788 1.00 63.35 O ATOM 41 CB PRO A 4 -0.981 7.435 -5.496 1.00 71.42 C ATOM 42 CG PRO A 4 -0.901 6.644 -6.756 1.00 64.13 C ATOM 43 CD PRO A 4 0.131 5.578 -6.511 1.00 21.20 C ATOM 0 HA PRO A 4 -0.187 6.840 -3.523 1.00 42.43 H new ATOM 0 HB2 PRO A 4 -1.961 7.898 -5.380 1.00 71.42 H new ATOM 0 HB3 PRO A 4 -0.246 8.240 -5.486 1.00 71.42 H new ATOM 0 HG2 PRO A 4 -1.867 6.203 -7.002 1.00 64.13 H new ATOM 0 HG3 PRO A 4 -0.616 7.277 -7.597 1.00 64.13 H new ATOM 0 HD2 PRO A 4 -0.105 4.659 -7.048 1.00 21.20 H new ATOM 0 HD3 PRO A 4 1.121 5.894 -6.840 1.00 21.20 H new ATOM 51 N VAL A 5 -2.594 4.899 -4.515 1.00 13.04 N ATOM 52 CA VAL A 5 -3.850 4.294 -4.086 1.00 43.01 C ATOM 53 C VAL A 5 -3.737 3.739 -2.671 1.00 33.23 C ATOM 54 O VAL A 5 -2.683 3.824 -2.041 1.00 65.43 O ATOM 55 CB VAL A 5 -4.281 3.162 -5.037 1.00 65.32 C ATOM 56 CG1 VAL A 5 -4.361 3.668 -6.469 1.00 44.52 C ATOM 57 CG2 VAL A 5 -3.322 1.985 -4.932 1.00 74.22 C ATOM 0 H VAL A 5 -2.209 4.507 -5.374 1.00 13.04 H new ATOM 0 HA VAL A 5 -4.604 5.081 -4.105 1.00 43.01 H new ATOM 0 HB VAL A 5 -5.273 2.821 -4.742 1.00 65.32 H new ATOM 0 HG11 VAL A 5 -4.667 2.854 -7.126 1.00 44.52 H new ATOM 0 HG12 VAL A 5 -5.090 4.476 -6.529 1.00 44.52 H new ATOM 0 HG13 VAL A 5 -3.384 4.037 -6.780 1.00 44.52 H new ATOM 0 HG21 VAL A 5 -3.641 1.194 -5.611 1.00 74.22 H new ATOM 0 HG22 VAL A 5 -2.317 2.310 -5.201 1.00 74.22 H new ATOM 0 HG23 VAL A 5 -3.320 1.607 -3.910 1.00 74.22 H new ATOM 67 N TYR A 6 -4.831 3.170 -2.176 1.00 10.12 N ATOM 68 CA TYR A 6 -4.856 2.602 -0.833 1.00 54.02 C ATOM 69 C TYR A 6 -3.712 1.612 -0.639 1.00 4.43 C ATOM 70 O TYR A 6 -3.479 0.740 -1.476 1.00 72.03 O ATOM 71 CB TYR A 6 -6.195 1.908 -0.576 1.00 22.23 C ATOM 72 CG TYR A 6 -7.395 2.759 -0.923 1.00 72.14 C ATOM 73 CD1 TYR A 6 -7.865 3.725 -0.042 1.00 33.42 C ATOM 74 CD2 TYR A 6 -8.060 2.597 -2.133 1.00 22.13 C ATOM 75 CE1 TYR A 6 -8.962 4.504 -0.355 1.00 10.22 C ATOM 76 CE2 TYR A 6 -9.156 3.373 -2.455 1.00 33.14 C ATOM 77 CZ TYR A 6 -9.604 4.325 -1.562 1.00 62.14 C ATOM 78 OH TYR A 6 -10.697 5.099 -1.879 1.00 24.02 O ATOM 0 H TYR A 6 -5.712 3.090 -2.684 1.00 10.12 H new ATOM 0 HA TYR A 6 -4.733 3.416 -0.119 1.00 54.02 H new ATOM 0 HB2 TYR A 6 -6.234 0.986 -1.156 1.00 22.23 H new ATOM 0 HB3 TYR A 6 -6.252 1.626 0.475 1.00 22.23 H new ATOM 0 HD1 TYR A 6 -7.364 3.869 0.904 1.00 33.42 H new ATOM 0 HD2 TYR A 6 -7.714 1.851 -2.833 1.00 22.13 H new ATOM 0 HE1 TYR A 6 -9.315 5.249 0.342 1.00 10.22 H new ATOM 0 HE2 TYR A 6 -9.660 3.236 -3.400 1.00 33.14 H new ATOM 0 HH TYR A 6 -11.030 4.847 -2.765 1.00 24.02 H new ATOM 88 N THR A 7 -2.998 1.754 0.474 1.00 33.12 N ATOM 89 CA THR A 7 -1.877 0.874 0.781 1.00 54.34 C ATOM 90 C THR A 7 -2.354 -0.411 1.448 1.00 45.01 C ATOM 91 O THR A 7 -2.983 -0.377 2.506 1.00 60.23 O ATOM 92 CB THR A 7 -0.854 1.568 1.700 1.00 70.34 C ATOM 93 OG1 THR A 7 -1.408 1.738 3.009 1.00 50.40 O ATOM 94 CG2 THR A 7 -0.449 2.921 1.135 1.00 61.25 C ATOM 0 H THR A 7 -3.177 2.470 1.178 1.00 33.12 H new ATOM 0 HA THR A 7 -1.396 0.631 -0.167 1.00 54.34 H new ATOM 0 HB THR A 7 0.033 0.938 1.761 1.00 70.34 H new ATOM 0 HG1 THR A 7 -2.222 1.199 3.092 1.00 50.40 H new ATOM 0 HG21 THR A 7 0.274 3.392 1.801 1.00 61.25 H new ATOM 0 HG22 THR A 7 -0.001 2.785 0.151 1.00 61.25 H new ATOM 0 HG23 THR A 7 -1.330 3.557 1.047 1.00 61.25 H new ATOM 102 N CYS A 8 -2.049 -1.544 0.824 1.00 2.00 N ATOM 103 CA CYS A 8 -2.445 -2.842 1.357 1.00 12.42 C ATOM 104 C CYS A 8 -1.284 -3.505 2.092 1.00 33.24 C ATOM 105 O CYS A 8 -0.132 -3.093 1.955 1.00 33.20 O ATOM 106 CB CYS A 8 -2.936 -3.752 0.229 1.00 2.44 C ATOM 107 SG CYS A 8 -4.186 -4.971 0.748 1.00 25.24 S ATOM 0 H CYS A 8 -1.528 -1.589 -0.052 1.00 2.00 H new ATOM 0 HA CYS A 8 -3.258 -2.683 2.066 1.00 12.42 H new ATOM 0 HB2 CYS A 8 -3.354 -3.134 -0.566 1.00 2.44 H new ATOM 0 HB3 CYS A 8 -2.082 -4.281 -0.194 1.00 2.44 H new ATOM 112 N ARG A 9 -1.596 -4.535 2.873 1.00 55.14 N ATOM 113 CA ARG A 9 -0.580 -5.255 3.630 1.00 32.12 C ATOM 114 C ARG A 9 0.565 -5.694 2.723 1.00 62.04 C ATOM 115 O ARG A 9 0.430 -5.765 1.501 1.00 53.20 O ATOM 116 CB ARG A 9 -1.196 -6.475 4.319 1.00 43.24 C ATOM 117 CG ARG A 9 -1.769 -6.173 5.694 1.00 62.33 C ATOM 118 CD ARG A 9 -1.121 -7.033 6.768 1.00 73.32 C ATOM 119 NE ARG A 9 -0.072 -6.315 7.486 1.00 53.41 N ATOM 120 CZ ARG A 9 -0.311 -5.326 8.341 1.00 74.25 C ATOM 121 NH1 ARG A 9 -1.557 -4.942 8.583 1.00 41.42 N ATOM 122 NH2 ARG A 9 0.697 -4.721 8.955 1.00 14.44 N ATOM 0 H ARG A 9 -2.544 -4.889 2.997 1.00 55.14 H new ATOM 0 HA ARG A 9 -0.182 -4.581 4.388 1.00 32.12 H new ATOM 0 HB2 ARG A 9 -1.986 -6.879 3.686 1.00 43.24 H new ATOM 0 HB3 ARG A 9 -0.436 -7.251 4.414 1.00 43.24 H new ATOM 0 HG2 ARG A 9 -1.618 -5.120 5.929 1.00 62.33 H new ATOM 0 HG3 ARG A 9 -2.845 -6.347 5.687 1.00 62.33 H new ATOM 0 HD2 ARG A 9 -1.882 -7.365 7.475 1.00 73.32 H new ATOM 0 HD3 ARG A 9 -0.699 -7.928 6.310 1.00 73.32 H new ATOM 0 HE ARG A 9 0.897 -6.587 7.322 1.00 53.41 H new ATOM 0 HH11 ARG A 9 -2.334 -5.406 8.113 1.00 41.42 H new ATOM 0 HH12 ARG A 9 -1.738 -4.183 9.240 1.00 41.42 H new ATOM 0 HH21 ARG A 9 1.656 -5.015 8.771 1.00 14.44 H new ATOM 0 HH22 ARG A 9 0.513 -3.962 9.611 1.00 14.44 H new ATOM 136 N PRO A 10 1.721 -5.995 3.332 1.00 24.52 N ATOM 137 CA PRO A 10 2.913 -6.432 2.598 1.00 33.53 C ATOM 138 C PRO A 10 2.749 -7.827 2.005 1.00 73.52 C ATOM 139 O PRO A 10 3.047 -8.053 0.833 1.00 65.11 O ATOM 140 CB PRO A 10 4.008 -6.432 3.668 1.00 41.24 C ATOM 141 CG PRO A 10 3.281 -6.620 4.954 1.00 24.04 C ATOM 142 CD PRO A 10 1.954 -5.934 4.785 1.00 44.51 C ATOM 0 HA PRO A 10 3.128 -5.785 1.748 1.00 33.53 H new ATOM 0 HB2 PRO A 10 4.727 -7.234 3.499 1.00 41.24 H new ATOM 0 HB3 PRO A 10 4.567 -5.496 3.662 1.00 41.24 H new ATOM 0 HG2 PRO A 10 3.147 -7.679 5.175 1.00 24.04 H new ATOM 0 HG3 PRO A 10 3.840 -6.189 5.785 1.00 24.04 H new ATOM 0 HD2 PRO A 10 1.165 -6.442 5.340 1.00 44.51 H new ATOM 0 HD3 PRO A 10 1.985 -4.905 5.144 1.00 44.51 H new ATOM 150 N GLY A 11 2.271 -8.761 2.822 1.00 21.31 N ATOM 151 CA GLY A 11 2.075 -10.123 2.359 1.00 4.32 C ATOM 152 C GLY A 11 0.971 -10.231 1.326 1.00 4.23 C ATOM 153 O GLY A 11 1.084 -10.993 0.367 1.00 73.31 O ATOM 0 H GLY A 11 2.016 -8.599 3.796 1.00 21.31 H new ATOM 0 HA2 GLY A 11 3.006 -10.496 1.932 1.00 4.32 H new ATOM 0 HA3 GLY A 11 1.836 -10.762 3.209 1.00 4.32 H new ATOM 157 N GLN A 12 -0.098 -9.467 1.524 1.00 74.14 N ATOM 158 CA GLN A 12 -1.228 -9.483 0.602 1.00 12.10 C ATOM 159 C GLN A 12 -1.034 -8.463 -0.515 1.00 0.31 C ATOM 160 O GLN A 12 -0.401 -7.425 -0.320 1.00 3.44 O ATOM 161 CB GLN A 12 -2.530 -9.194 1.352 1.00 5.12 C ATOM 162 CG GLN A 12 -2.869 -10.236 2.405 1.00 30.34 C ATOM 163 CD GLN A 12 -4.282 -10.092 2.935 1.00 11.11 C ATOM 164 OE1 GLN A 12 -5.193 -9.699 2.206 1.00 15.24 O ATOM 165 NE2 GLN A 12 -4.472 -10.410 4.210 1.00 20.22 N ATOM 0 H GLN A 12 -0.206 -8.830 2.313 1.00 74.14 H new ATOM 0 HA GLN A 12 -1.286 -10.476 0.156 1.00 12.10 H new ATOM 0 HB2 GLN A 12 -2.455 -8.217 1.830 1.00 5.12 H new ATOM 0 HB3 GLN A 12 -3.348 -9.136 0.634 1.00 5.12 H new ATOM 0 HG2 GLN A 12 -2.745 -11.231 1.979 1.00 30.34 H new ATOM 0 HG3 GLN A 12 -2.164 -10.153 3.233 1.00 30.34 H new ATOM 0 HE21 GLN A 12 -3.688 -10.732 4.778 1.00 20.22 H new ATOM 0 HE22 GLN A 12 -5.402 -10.333 4.622 1.00 20.22 H new ATOM 174 N THR A 13 -1.583 -8.765 -1.688 1.00 3.44 N ATOM 175 CA THR A 13 -1.469 -7.875 -2.836 1.00 64.14 C ATOM 176 C THR A 13 -2.347 -6.641 -2.665 1.00 42.25 C ATOM 177 O THR A 13 -3.320 -6.658 -1.911 1.00 24.13 O ATOM 178 CB THR A 13 -1.859 -8.592 -4.143 1.00 2.22 C ATOM 179 OG1 THR A 13 -1.327 -9.921 -4.150 1.00 34.53 O ATOM 180 CG2 THR A 13 -1.344 -7.828 -5.354 1.00 20.24 C ATOM 0 H THR A 13 -2.111 -9.619 -1.867 1.00 3.44 H new ATOM 0 HA THR A 13 -0.425 -7.568 -2.896 1.00 64.14 H new ATOM 0 HB THR A 13 -2.947 -8.636 -4.197 1.00 2.22 H new ATOM 0 HG1 THR A 13 -1.581 -10.371 -4.983 1.00 34.53 H new ATOM 0 HG21 THR A 13 -1.631 -8.353 -6.265 1.00 20.24 H new ATOM 0 HG22 THR A 13 -1.774 -6.826 -5.362 1.00 20.24 H new ATOM 0 HG23 THR A 13 -0.258 -7.756 -5.304 1.00 20.24 H new ATOM 188 N CYS A 14 -1.998 -5.570 -3.371 1.00 74.23 N ATOM 189 CA CYS A 14 -2.755 -4.326 -3.298 1.00 70.22 C ATOM 190 C CYS A 14 -3.438 -4.026 -4.629 1.00 73.23 C ATOM 191 O CYS A 14 -2.784 -3.933 -5.667 1.00 50.44 O ATOM 192 CB CYS A 14 -1.834 -3.167 -2.912 1.00 53.23 C ATOM 193 SG CYS A 14 -0.361 -3.003 -3.972 1.00 14.34 S ATOM 0 H CYS A 14 -1.196 -5.539 -4.000 1.00 74.23 H new ATOM 0 HA CYS A 14 -3.523 -4.441 -2.534 1.00 70.22 H new ATOM 0 HB2 CYS A 14 -2.402 -2.237 -2.951 1.00 53.23 H new ATOM 0 HB3 CYS A 14 -1.512 -3.301 -1.879 1.00 53.23 H new ATOM 198 N ALA A 15 -4.758 -3.876 -4.590 1.00 32.30 N ATOM 199 CA ALA A 15 -5.530 -3.585 -5.792 1.00 11.45 C ATOM 200 C ALA A 15 -6.038 -2.147 -5.782 1.00 44.35 C ATOM 201 O ALA A 15 -6.112 -1.511 -4.731 1.00 22.34 O ATOM 202 CB ALA A 15 -6.694 -4.556 -5.920 1.00 62.30 C ATOM 0 H ALA A 15 -5.315 -3.951 -3.739 1.00 32.30 H new ATOM 0 HA ALA A 15 -4.874 -3.706 -6.654 1.00 11.45 H new ATOM 0 HB1 ALA A 15 -7.262 -4.327 -6.822 1.00 62.30 H new ATOM 0 HB2 ALA A 15 -6.313 -5.575 -5.981 1.00 62.30 H new ATOM 0 HB3 ALA A 15 -7.343 -4.463 -5.049 1.00 62.30 H new ATOM 208 N ARG A 16 -6.385 -1.639 -6.961 1.00 31.34 N ATOM 209 CA ARG A 16 -6.884 -0.275 -7.088 1.00 23.21 C ATOM 210 C ARG A 16 -8.179 -0.243 -7.893 1.00 54.02 C ATOM 211 O ARG A 16 -8.372 -1.039 -8.811 1.00 20.52 O ATOM 212 CB ARG A 16 -5.833 0.614 -7.756 1.00 14.23 C ATOM 213 CG ARG A 16 -5.414 0.132 -9.135 1.00 34.43 C ATOM 214 CD ARG A 16 -6.228 0.803 -10.231 1.00 24.34 C ATOM 215 NE ARG A 16 -6.075 2.255 -10.214 1.00 61.01 N ATOM 216 CZ ARG A 16 -4.975 2.883 -10.615 1.00 70.10 C ATOM 217 NH1 ARG A 16 -3.937 2.189 -11.062 1.00 12.22 N ATOM 218 NH2 ARG A 16 -4.912 4.208 -10.570 1.00 71.50 N ATOM 0 H ARG A 16 -6.330 -2.152 -7.841 1.00 31.34 H new ATOM 0 HA ARG A 16 -7.089 0.105 -6.087 1.00 23.21 H new ATOM 0 HB2 ARG A 16 -6.226 1.627 -7.839 1.00 14.23 H new ATOM 0 HB3 ARG A 16 -4.953 0.665 -7.115 1.00 14.23 H new ATOM 0 HG2 ARG A 16 -4.355 0.340 -9.288 1.00 34.43 H new ATOM 0 HG3 ARG A 16 -5.539 -0.949 -9.197 1.00 34.43 H new ATOM 0 HD2 ARG A 16 -5.917 0.417 -11.202 1.00 24.34 H new ATOM 0 HD3 ARG A 16 -7.281 0.548 -10.109 1.00 24.34 H new ATOM 0 HE ARG A 16 -6.855 2.818 -9.876 1.00 61.01 H new ATOM 0 HH11 ARG A 16 -3.982 1.171 -11.099 1.00 12.22 H new ATOM 0 HH12 ARG A 16 -3.094 2.674 -11.369 1.00 12.22 H new ATOM 0 HH21 ARG A 16 -5.709 4.745 -10.227 1.00 71.50 H new ATOM 0 HH22 ARG A 16 -4.067 4.689 -10.878 1.00 71.50 H new ATOM 232 N GLY A 17 -9.066 0.684 -7.542 1.00 43.12 N ATOM 233 CA GLY A 17 -10.332 0.802 -8.241 1.00 42.44 C ATOM 234 C GLY A 17 -11.098 -0.505 -8.279 1.00 1.01 C ATOM 235 O GLY A 17 -11.214 -1.135 -9.331 1.00 22.53 O ATOM 0 H GLY A 17 -8.930 1.355 -6.786 1.00 43.12 H new ATOM 0 HA2 GLY A 17 -10.942 1.563 -7.755 1.00 42.44 H new ATOM 0 HA3 GLY A 17 -10.150 1.143 -9.260 1.00 42.44 H new ATOM 239 N LEU A 18 -11.621 -0.915 -7.129 1.00 32.21 N ATOM 240 CA LEU A 18 -12.379 -2.158 -7.033 1.00 54.14 C ATOM 241 C LEU A 18 -13.745 -1.915 -6.399 1.00 31.20 C ATOM 242 O LEU A 18 -13.918 -2.078 -5.191 1.00 2.14 O ATOM 243 CB LEU A 18 -11.602 -3.191 -6.217 1.00 25.41 C ATOM 244 CG LEU A 18 -10.678 -4.116 -7.010 1.00 63.33 C ATOM 245 CD1 LEU A 18 -9.890 -5.017 -6.072 1.00 34.52 C ATOM 246 CD2 LEU A 18 -11.478 -4.946 -8.003 1.00 35.41 C ATOM 0 H LEU A 18 -11.534 -0.405 -6.250 1.00 32.21 H new ATOM 0 HA LEU A 18 -12.530 -2.541 -8.042 1.00 54.14 H new ATOM 0 HB2 LEU A 18 -11.004 -2.663 -5.474 1.00 25.41 H new ATOM 0 HB3 LEU A 18 -12.317 -3.806 -5.671 1.00 25.41 H new ATOM 0 HG LEU A 18 -9.972 -3.501 -7.567 1.00 63.33 H new ATOM 0 HD11 LEU A 18 -9.238 -5.668 -6.655 1.00 34.52 H new ATOM 0 HD12 LEU A 18 -9.286 -4.405 -5.402 1.00 34.52 H new ATOM 0 HD13 LEU A 18 -10.580 -5.625 -5.486 1.00 34.52 H new ATOM 0 HD21 LEU A 18 -10.804 -5.598 -8.558 1.00 35.41 H new ATOM 0 HD22 LEU A 18 -12.208 -5.551 -7.466 1.00 35.41 H new ATOM 0 HD23 LEU A 18 -11.996 -4.284 -8.697 1.00 35.41 H new ATOM 258 N HIS A 19 -14.714 -1.527 -7.222 1.00 42.13 N ATOM 259 CA HIS A 19 -16.066 -1.264 -6.742 1.00 61.51 C ATOM 260 C HIS A 19 -16.051 -0.243 -5.609 1.00 32.13 C ATOM 261 O HIS A 19 -16.835 -0.337 -4.665 1.00 53.33 O ATOM 262 CB HIS A 19 -16.722 -2.561 -6.267 1.00 63.40 C ATOM 263 CG HIS A 19 -16.640 -3.675 -7.265 1.00 43.35 C ATOM 264 ND1 HIS A 19 -17.594 -3.885 -8.238 1.00 40.04 N ATOM 265 CD2 HIS A 19 -15.708 -4.641 -7.439 1.00 71.23 C ATOM 266 CE1 HIS A 19 -17.254 -4.934 -8.966 1.00 41.32 C ATOM 267 NE2 HIS A 19 -16.113 -5.411 -8.502 1.00 40.42 N ATOM 0 H HIS A 19 -14.588 -1.388 -8.225 1.00 42.13 H new ATOM 0 HA HIS A 19 -16.646 -0.854 -7.569 1.00 61.51 H new ATOM 0 HB2 HIS A 19 -16.247 -2.880 -5.339 1.00 63.40 H new ATOM 0 HB3 HIS A 19 -17.770 -2.366 -6.038 1.00 63.40 H new ATOM 0 HD2 HIS A 19 -14.813 -4.780 -6.851 1.00 71.23 H new ATOM 0 HE1 HIS A 19 -17.814 -5.333 -9.799 1.00 41.32 H new ATOM 0 HE2 HIS A 19 -15.614 -6.220 -8.873 1.00 40.42 H new ATOM 275 N GLY A 20 -15.153 0.732 -5.709 1.00 23.04 N ATOM 276 CA GLY A 20 -15.052 1.756 -4.685 1.00 74.20 C ATOM 277 C GLY A 20 -14.537 1.210 -3.368 1.00 12.41 C ATOM 278 O GLY A 20 -14.752 1.809 -2.314 1.00 34.35 O ATOM 0 H GLY A 20 -14.493 0.831 -6.481 1.00 23.04 H new ATOM 0 HA2 GLY A 20 -14.387 2.548 -5.031 1.00 74.20 H new ATOM 0 HA3 GLY A 20 -16.032 2.208 -4.529 1.00 74.20 H new ATOM 282 N TYR A 21 -13.857 0.071 -3.427 1.00 3.20 N ATOM 283 CA TYR A 21 -13.313 -0.557 -2.229 1.00 30.40 C ATOM 284 C TYR A 21 -11.788 -0.553 -2.256 1.00 4.23 C ATOM 285 O TYR A 21 -11.173 -0.700 -3.311 1.00 54.35 O ATOM 286 CB TYR A 21 -13.828 -1.992 -2.102 1.00 64.21 C ATOM 287 CG TYR A 21 -13.928 -2.476 -0.673 1.00 4.51 C ATOM 288 CD1 TYR A 21 -14.832 -1.903 0.213 1.00 1.40 C ATOM 289 CD2 TYR A 21 -13.117 -3.504 -0.208 1.00 75.01 C ATOM 290 CE1 TYR A 21 -14.926 -2.340 1.520 1.00 74.30 C ATOM 291 CE2 TYR A 21 -13.206 -3.949 1.097 1.00 71.14 C ATOM 292 CZ TYR A 21 -14.112 -3.364 1.957 1.00 62.12 C ATOM 293 OH TYR A 21 -14.202 -3.804 3.258 1.00 52.44 O ATOM 0 H TYR A 21 -13.669 -0.436 -4.292 1.00 3.20 H new ATOM 0 HA TYR A 21 -13.644 0.019 -1.365 1.00 30.40 H new ATOM 0 HB2 TYR A 21 -14.811 -2.059 -2.569 1.00 64.21 H new ATOM 0 HB3 TYR A 21 -13.166 -2.657 -2.656 1.00 64.21 H new ATOM 0 HD1 TYR A 21 -15.472 -1.102 -0.126 1.00 1.40 H new ATOM 0 HD2 TYR A 21 -12.405 -3.963 -0.878 1.00 75.01 H new ATOM 0 HE1 TYR A 21 -15.633 -1.882 2.196 1.00 74.30 H new ATOM 0 HE2 TYR A 21 -12.570 -4.751 1.442 1.00 71.14 H new ATOM 0 HH TYR A 21 -13.561 -4.531 3.403 1.00 52.44 H new ATOM 303 N GLY A 22 -11.182 -0.383 -1.084 1.00 71.21 N ATOM 304 CA GLY A 22 -9.734 -0.363 -0.994 1.00 2.03 C ATOM 305 C GLY A 22 -9.216 -1.156 0.190 1.00 44.32 C ATOM 306 O GLY A 22 -9.994 -1.742 0.943 1.00 61.25 O ATOM 0 H GLY A 22 -11.668 -0.259 -0.196 1.00 71.21 H new ATOM 0 HA2 GLY A 22 -9.310 -0.769 -1.913 1.00 2.03 H new ATOM 0 HA3 GLY A 22 -9.392 0.669 -0.914 1.00 2.03 H new ATOM 310 N CYS A 23 -7.897 -1.176 0.355 1.00 13.40 N ATOM 311 CA CYS A 23 -7.275 -1.904 1.454 1.00 43.12 C ATOM 312 C CYS A 23 -7.108 -1.006 2.676 1.00 12.04 C ATOM 313 O CYS A 23 -7.071 -1.485 3.810 1.00 65.22 O ATOM 314 CB CYS A 23 -5.914 -2.454 1.022 1.00 21.14 C ATOM 315 SG CYS A 23 -5.994 -4.084 0.212 1.00 2.21 S ATOM 0 H CYS A 23 -7.239 -0.696 -0.259 1.00 13.40 H new ATOM 0 HA CYS A 23 -7.927 -2.735 1.722 1.00 43.12 H new ATOM 0 HB2 CYS A 23 -5.447 -1.744 0.340 1.00 21.14 H new ATOM 0 HB3 CYS A 23 -5.269 -2.526 1.898 1.00 21.14 H new TER 320 CYS A 23