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+ 146:sc= 0.54 (180deg=-0.511) 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= -2.22 K(o=-2.2,f=-3.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.057 X(o=-0.057,f=-0.33) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.063 2.284 1.166 1.00 72.42 N ATOM 2 CA CYS A 1 1.628 1.616 0.000 1.00 50.05 C ATOM 3 C CYS A 1 0.950 2.092 -1.282 1.00 12.42 C ATOM 4 O CYS A 1 0.166 1.374 -1.903 1.00 1.21 O ATOM 5 CB CYS A 1 1.482 0.099 0.133 1.00 35.04 C ATOM 6 SG CYS A 1 -0.197 -0.449 0.583 1.00 64.21 S ATOM 0 H1 CYS A 1 1.063 1.630 1.975 1.00 72.42 H new ATOM 0 H2 CYS A 1 1.635 3.121 1.398 1.00 72.42 H new ATOM 0 H3 CYS A 1 0.087 2.578 0.959 1.00 72.42 H new ATOM 0 HA CYS A 1 2.687 1.869 -0.054 1.00 50.05 H new ATOM 0 HB2 CYS A 1 1.764 -0.367 -0.811 1.00 35.04 H new ATOM 0 HB3 CYS A 1 2.184 -0.258 0.887 1.00 35.04 H new ATOM 11 N PRO A 2 1.257 3.333 -1.688 1.00 5.11 N ATOM 12 CA PRO A 2 0.690 3.933 -2.899 1.00 14.43 C ATOM 13 C PRO A 2 1.217 3.280 -4.172 1.00 3.43 C ATOM 14 O PRO A 2 0.450 2.957 -5.079 1.00 1.32 O ATOM 15 CB PRO A 2 1.145 5.393 -2.818 1.00 73.31 C ATOM 16 CG PRO A 2 2.381 5.359 -1.988 1.00 63.40 C ATOM 17 CD PRO A 2 2.184 4.245 -0.997 1.00 11.45 C ATOM 0 HA PRO A 2 -0.392 3.811 -2.946 1.00 14.43 H new ATOM 0 HB2 PRO A 2 1.345 5.801 -3.809 1.00 73.31 H new ATOM 0 HB3 PRO A 2 0.380 6.022 -2.363 1.00 73.31 H new ATOM 0 HG2 PRO A 2 3.261 5.181 -2.606 1.00 63.40 H new ATOM 0 HG3 PRO A 2 2.536 6.311 -1.480 1.00 63.40 H new ATOM 0 HD2 PRO A 2 3.125 3.752 -0.754 1.00 11.45 H new ATOM 0 HD3 PRO A 2 1.764 4.610 -0.060 1.00 11.45 H new ATOM 25 N ASP A 3 2.530 3.089 -4.232 1.00 64.31 N ATOM 26 CA ASP A 3 3.160 2.472 -5.394 1.00 4.41 C ATOM 27 C ASP A 3 4.355 1.620 -4.976 1.00 51.32 C ATOM 28 O ASP A 3 5.508 1.942 -5.261 1.00 44.44 O ATOM 29 CB ASP A 3 3.607 3.546 -6.388 1.00 74.41 C ATOM 30 CG ASP A 3 4.383 4.665 -5.722 1.00 61.44 C ATOM 31 OD1 ASP A 3 4.433 5.774 -6.294 1.00 4.11 O ATOM 32 OD2 ASP A 3 4.940 4.431 -4.629 1.00 52.24 O ATOM 0 H ASP A 3 3.179 3.352 -3.490 1.00 64.31 H new ATOM 0 HA ASP A 3 2.426 1.825 -5.874 1.00 4.41 H new ATOM 0 HB2 ASP A 3 4.226 3.088 -7.159 1.00 74.41 H new ATOM 0 HB3 ASP A 3 2.732 3.962 -6.887 1.00 74.41 H new ATOM 37 N PRO A 4 4.074 0.507 -4.283 1.00 63.21 N ATOM 38 CA PRO A 4 5.112 -0.414 -3.811 1.00 23.33 C ATOM 39 C PRO A 4 5.776 -1.175 -4.953 1.00 72.24 C ATOM 40 O PRO A 4 5.387 -1.037 -6.113 1.00 52.12 O ATOM 41 CB PRO A 4 4.345 -1.377 -2.901 1.00 71.35 C ATOM 42 CG PRO A 4 2.944 -1.339 -3.406 1.00 73.41 C ATOM 43 CD PRO A 4 2.722 0.061 -3.908 1.00 20.24 C ATOM 0 HA PRO A 4 5.925 0.111 -3.310 1.00 23.33 H new ATOM 0 HB2 PRO A 4 4.758 -2.385 -2.953 1.00 71.35 H new ATOM 0 HB3 PRO A 4 4.399 -1.064 -1.858 1.00 71.35 H new ATOM 0 HG2 PRO A 4 2.797 -2.067 -4.203 1.00 73.41 H new ATOM 0 HG3 PRO A 4 2.237 -1.586 -2.614 1.00 73.41 H new ATOM 0 HD2 PRO A 4 2.042 0.079 -4.760 1.00 20.24 H new ATOM 0 HD3 PRO A 4 2.287 0.699 -3.139 1.00 20.24 H new ATOM 51 N VAL A 5 6.780 -1.980 -4.619 1.00 14.25 N ATOM 52 CA VAL A 5 7.496 -2.764 -5.617 1.00 23.32 C ATOM 53 C VAL A 5 6.569 -3.763 -6.301 1.00 0.44 C ATOM 54 O VAL A 5 5.637 -4.281 -5.686 1.00 73.52 O ATOM 55 CB VAL A 5 8.679 -3.526 -4.989 1.00 41.51 C ATOM 56 CG1 VAL A 5 8.186 -4.496 -3.926 1.00 42.52 C ATOM 57 CG2 VAL A 5 9.472 -4.256 -6.063 1.00 0.35 C ATOM 0 H VAL A 5 7.116 -2.106 -3.664 1.00 14.25 H new ATOM 0 HA VAL A 5 7.877 -2.061 -6.357 1.00 23.32 H new ATOM 0 HB VAL A 5 9.340 -2.804 -4.509 1.00 41.51 H new ATOM 0 HG11 VAL A 5 9.036 -5.025 -3.494 1.00 42.52 H new ATOM 0 HG12 VAL A 5 7.666 -3.944 -3.143 1.00 42.52 H new ATOM 0 HG13 VAL A 5 7.503 -5.215 -4.378 1.00 42.52 H new ATOM 0 HG21 VAL A 5 10.304 -4.789 -5.602 1.00 0.35 H new ATOM 0 HG22 VAL A 5 8.823 -4.968 -6.574 1.00 0.35 H new ATOM 0 HG23 VAL A 5 9.858 -3.535 -6.784 1.00 0.35 H new ATOM 67 N TYR A 6 6.831 -4.028 -7.576 1.00 3.35 N ATOM 68 CA TYR A 6 6.019 -4.963 -8.344 1.00 60.15 C ATOM 69 C TYR A 6 6.453 -6.403 -8.085 1.00 14.54 C ATOM 70 O TYR A 6 7.417 -6.890 -8.675 1.00 71.23 O ATOM 71 CB TYR A 6 6.120 -4.650 -9.838 1.00 72.13 C ATOM 72 CG TYR A 6 5.560 -3.297 -10.213 1.00 15.54 C ATOM 73 CD1 TYR A 6 4.274 -3.173 -10.724 1.00 55.32 C ATOM 74 CD2 TYR A 6 6.316 -2.142 -10.056 1.00 0.14 C ATOM 75 CE1 TYR A 6 3.758 -1.938 -11.068 1.00 75.22 C ATOM 76 CE2 TYR A 6 5.808 -0.903 -10.396 1.00 33.25 C ATOM 77 CZ TYR A 6 4.528 -0.806 -10.902 1.00 22.54 C ATOM 78 OH TYR A 6 4.019 0.425 -11.243 1.00 13.43 O ATOM 0 H TYR A 6 7.599 -3.608 -8.099 1.00 3.35 H new ATOM 0 HA TYR A 6 4.983 -4.852 -8.025 1.00 60.15 H new ATOM 0 HB2 TYR A 6 7.166 -4.697 -10.140 1.00 72.13 H new ATOM 0 HB3 TYR A 6 5.591 -5.421 -10.399 1.00 72.13 H new ATOM 0 HD1 TYR A 6 3.667 -4.057 -10.855 1.00 55.32 H new ATOM 0 HD2 TYR A 6 7.319 -2.214 -9.661 1.00 0.14 H new ATOM 0 HE1 TYR A 6 2.757 -1.860 -11.465 1.00 75.22 H new ATOM 0 HE2 TYR A 6 6.409 -0.015 -10.266 1.00 33.25 H new ATOM 0 HH TYR A 6 4.689 1.117 -11.063 1.00 13.43 H new ATOM 88 N THR A 7 5.732 -7.079 -7.196 1.00 21.44 N ATOM 89 CA THR A 7 6.041 -8.463 -6.856 1.00 13.44 C ATOM 90 C THR A 7 4.775 -9.310 -6.799 1.00 61.52 C ATOM 91 O THR A 7 4.757 -10.449 -7.267 1.00 70.33 O ATOM 92 CB THR A 7 6.770 -8.559 -5.503 1.00 24.15 C ATOM 93 OG1 THR A 7 6.021 -7.875 -4.492 1.00 43.00 O ATOM 94 CG2 THR A 7 8.167 -7.963 -5.597 1.00 13.30 C ATOM 0 H THR A 7 4.930 -6.691 -6.699 1.00 21.44 H new ATOM 0 HA THR A 7 6.695 -8.843 -7.641 1.00 13.44 H new ATOM 0 HB THR A 7 6.859 -9.613 -5.238 1.00 24.15 H new ATOM 0 HG1 THR A 7 6.491 -7.943 -3.635 1.00 43.00 H new ATOM 0 HG21 THR A 7 8.662 -8.042 -4.629 1.00 13.30 H new ATOM 0 HG22 THR A 7 8.744 -8.505 -6.346 1.00 13.30 H new ATOM 0 HG23 THR A 7 8.096 -6.914 -5.884 1.00 13.30 H new ATOM 102 N CYS A 8 3.717 -8.749 -6.224 1.00 3.51 N ATOM 103 CA CYS A 8 2.446 -9.453 -6.106 1.00 41.42 C ATOM 104 C CYS A 8 1.680 -9.416 -7.425 1.00 53.32 C ATOM 105 O CYS A 8 2.148 -8.846 -8.411 1.00 71.32 O ATOM 106 CB CYS A 8 1.598 -8.834 -4.993 1.00 72.03 C ATOM 107 SG CYS A 8 1.863 -9.582 -3.353 1.00 50.34 S ATOM 0 H CYS A 8 3.715 -7.807 -5.832 1.00 3.51 H new ATOM 0 HA CYS A 8 2.656 -10.493 -5.857 1.00 41.42 H new ATOM 0 HB2 CYS A 8 1.817 -7.768 -4.934 1.00 72.03 H new ATOM 0 HB3 CYS A 8 0.545 -8.929 -5.258 1.00 72.03 H new ATOM 112 N ARG A 9 0.499 -10.027 -7.435 1.00 5.54 N ATOM 113 CA ARG A 9 -0.332 -10.065 -8.632 1.00 4.41 C ATOM 114 C ARG A 9 -1.362 -8.939 -8.615 1.00 4.13 C ATOM 115 O ARG A 9 -1.691 -8.382 -7.567 1.00 51.34 O ATOM 116 CB ARG A 9 -1.039 -11.416 -8.745 1.00 32.24 C ATOM 117 CG ARG A 9 -0.174 -12.508 -9.353 1.00 10.30 C ATOM 118 CD ARG A 9 0.051 -12.277 -10.839 1.00 43.40 C ATOM 119 NE ARG A 9 -1.063 -12.769 -11.645 1.00 21.14 N ATOM 120 CZ ARG A 9 -1.156 -12.590 -12.958 1.00 10.04 C ATOM 121 NH1 ARG A 9 -0.206 -11.934 -13.610 1.00 12.25 N ATOM 122 NH2 ARG A 9 -2.201 -13.068 -13.621 1.00 61.21 N ATOM 0 H ARG A 9 0.097 -10.502 -6.627 1.00 5.54 H new ATOM 0 HA ARG A 9 0.316 -9.928 -9.498 1.00 4.41 H new ATOM 0 HB2 ARG A 9 -1.363 -11.731 -7.753 1.00 32.24 H new ATOM 0 HB3 ARG A 9 -1.937 -11.297 -9.351 1.00 32.24 H new ATOM 0 HG2 ARG A 9 0.787 -12.541 -8.839 1.00 10.30 H new ATOM 0 HG3 ARG A 9 -0.650 -13.477 -9.202 1.00 10.30 H new ATOM 0 HD2 ARG A 9 0.189 -11.212 -11.023 1.00 43.40 H new ATOM 0 HD3 ARG A 9 0.970 -12.775 -11.148 1.00 43.40 H new ATOM 0 HE ARG A 9 -1.811 -13.278 -11.174 1.00 21.14 H new ATOM 0 HH11 ARG A 9 0.599 -11.565 -13.103 1.00 12.25 H new ATOM 0 HH12 ARG A 9 -0.280 -11.798 -14.618 1.00 12.25 H new ATOM 0 HH21 ARG A 9 -2.934 -13.573 -13.123 1.00 61.21 H new ATOM 0 HH22 ARG A 9 -2.272 -12.930 -14.629 1.00 61.21 H new ATOM 136 N PRO A 10 -1.883 -8.595 -9.802 1.00 24.11 N ATOM 137 CA PRO A 10 -2.883 -7.533 -9.950 1.00 24.41 C ATOM 138 C PRO A 10 -4.233 -7.923 -9.360 1.00 35.04 C ATOM 139 O PRO A 10 -4.499 -9.099 -9.116 1.00 75.21 O ATOM 140 CB PRO A 10 -2.992 -7.358 -11.467 1.00 32.44 C ATOM 141 CG PRO A 10 -2.577 -8.673 -12.031 1.00 23.13 C ATOM 142 CD PRO A 10 -1.536 -9.217 -11.091 1.00 51.41 C ATOM 0 HA PRO A 10 -2.594 -6.624 -9.422 1.00 24.41 H new ATOM 0 HB2 PRO A 10 -4.009 -7.103 -11.764 1.00 32.44 H new ATOM 0 HB3 PRO A 10 -2.346 -6.554 -11.820 1.00 32.44 H new ATOM 0 HG2 PRO A 10 -3.427 -9.351 -12.106 1.00 23.13 H new ATOM 0 HG3 PRO A 10 -2.172 -8.556 -13.036 1.00 23.13 H new ATOM 0 HD2 PRO A 10 -1.574 -10.305 -11.035 1.00 51.41 H new ATOM 0 HD3 PRO A 10 -0.528 -8.949 -11.408 1.00 51.41 H new ATOM 150 N GLY A 11 -5.084 -6.927 -9.132 1.00 14.10 N ATOM 151 CA GLY A 11 -6.398 -7.187 -8.572 1.00 41.32 C ATOM 152 C GLY A 11 -6.391 -7.194 -7.056 1.00 71.15 C ATOM 153 O GLY A 11 -7.260 -6.595 -6.423 1.00 43.13 O ATOM 0 H GLY A 11 -4.887 -5.945 -9.325 1.00 14.10 H new ATOM 0 HA2 GLY A 11 -7.097 -6.429 -8.926 1.00 41.32 H new ATOM 0 HA3 GLY A 11 -6.761 -8.149 -8.935 1.00 41.32 H new ATOM 157 N GLN A 12 -5.410 -7.875 -6.474 1.00 23.40 N ATOM 158 CA GLN A 12 -5.296 -7.960 -5.023 1.00 2.12 C ATOM 159 C GLN A 12 -5.032 -6.586 -4.416 1.00 43.45 C ATOM 160 O GLN A 12 -4.334 -5.759 -5.005 1.00 10.32 O ATOM 161 CB GLN A 12 -4.176 -8.926 -4.633 1.00 44.04 C ATOM 162 CG GLN A 12 -4.603 -10.385 -4.632 1.00 53.33 C ATOM 163 CD GLN A 12 -5.474 -10.737 -3.442 1.00 5.10 C ATOM 164 OE1 GLN A 12 -4.986 -11.242 -2.430 1.00 54.20 O ATOM 165 NE2 GLN A 12 -6.770 -10.472 -3.557 1.00 4.43 N ATOM 0 H GLN A 12 -4.683 -8.376 -6.985 1.00 23.40 H new ATOM 0 HA GLN A 12 -6.242 -8.335 -4.632 1.00 2.12 H new ATOM 0 HB2 GLN A 12 -3.342 -8.801 -5.324 1.00 44.04 H new ATOM 0 HB3 GLN A 12 -3.810 -8.663 -3.641 1.00 44.04 H new ATOM 0 HG2 GLN A 12 -5.146 -10.601 -5.552 1.00 53.33 H new ATOM 0 HG3 GLN A 12 -3.716 -11.019 -4.629 1.00 53.33 H new ATOM 0 HE21 GLN A 12 -7.131 -10.053 -4.414 1.00 4.43 H new ATOM 0 HE22 GLN A 12 -7.405 -10.687 -2.788 1.00 4.43 H new ATOM 174 N THR A 13 -5.594 -6.347 -3.236 1.00 14.12 N ATOM 175 CA THR A 13 -5.421 -5.073 -2.550 1.00 52.53 C ATOM 176 C THR A 13 -4.263 -5.133 -1.561 1.00 33.43 C ATOM 177 O THR A 13 -4.022 -6.166 -0.934 1.00 51.32 O ATOM 178 CB THR A 13 -6.702 -4.660 -1.800 1.00 44.41 C ATOM 179 OG1 THR A 13 -6.567 -3.325 -1.299 1.00 22.24 O ATOM 180 CG2 THR A 13 -6.986 -5.613 -0.649 1.00 62.03 C ATOM 0 H THR A 13 -6.174 -7.020 -2.735 1.00 14.12 H new ATOM 0 HA THR A 13 -5.202 -4.329 -3.316 1.00 52.53 H new ATOM 0 HB THR A 13 -7.537 -4.702 -2.500 1.00 44.41 H new ATOM 0 HG1 THR A 13 -7.386 -3.069 -0.825 1.00 22.24 H new ATOM 0 HG21 THR A 13 -7.895 -5.301 -0.134 1.00 62.03 H new ATOM 0 HG22 THR A 13 -7.117 -6.623 -1.037 1.00 62.03 H new ATOM 0 HG23 THR A 13 -6.150 -5.598 0.050 1.00 62.03 H new ATOM 188 N CYS A 14 -3.549 -4.021 -1.423 1.00 73.14 N ATOM 189 CA CYS A 14 -2.416 -3.947 -0.509 1.00 70.33 C ATOM 190 C CYS A 14 -2.889 -3.753 0.928 1.00 3.45 C ATOM 191 O CYS A 14 -3.745 -2.912 1.204 1.00 40.42 O ATOM 192 CB CYS A 14 -1.484 -2.802 -0.911 1.00 20.32 C ATOM 193 SG CYS A 14 -0.144 -2.482 0.281 1.00 65.25 S ATOM 0 H CYS A 14 -3.735 -3.158 -1.933 1.00 73.14 H new ATOM 0 HA CYS A 14 -1.870 -4.888 -0.569 1.00 70.33 H new ATOM 0 HB2 CYS A 14 -1.045 -3.029 -1.883 1.00 20.32 H new ATOM 0 HB3 CYS A 14 -2.073 -1.893 -1.032 1.00 20.32 H new ATOM 198 N CYS A 15 -2.325 -4.536 1.842 1.00 43.31 N ATOM 199 CA CYS A 15 -2.687 -4.451 3.251 1.00 31.05 C ATOM 200 C CYS A 15 -1.453 -4.217 4.117 1.00 3.24 C ATOM 201 O CYS A 15 -0.399 -4.811 3.888 1.00 32.22 O ATOM 202 CB CYS A 15 -3.399 -5.731 3.694 1.00 1.14 C ATOM 203 SG CYS A 15 -2.581 -7.264 3.148 1.00 42.15 S ATOM 0 H CYS A 15 -1.615 -5.237 1.631 1.00 43.31 H new ATOM 0 HA CYS A 15 -3.363 -3.605 3.376 1.00 31.05 H new ATOM 0 HB2 CYS A 15 -3.469 -5.737 4.782 1.00 1.14 H new ATOM 0 HB3 CYS A 15 -4.419 -5.719 3.309 1.00 1.14 H new ATOM 208 N ARG A 16 -1.591 -3.347 5.113 1.00 53.04 N ATOM 209 CA ARG A 16 -0.488 -3.033 6.012 1.00 22.23 C ATOM 210 C ARG A 16 -0.656 -3.750 7.349 1.00 3.31 C ATOM 211 O ARG A 16 -0.415 -3.173 8.409 1.00 55.23 O ATOM 212 CB ARG A 16 -0.400 -1.523 6.239 1.00 40.24 C ATOM 213 CG ARG A 16 0.930 -1.070 6.819 1.00 70.32 C ATOM 214 CD ARG A 16 0.859 0.363 7.322 1.00 23.14 C ATOM 215 NE ARG A 16 0.283 0.445 8.662 1.00 24.40 N ATOM 216 CZ ARG A 16 0.911 0.032 9.758 1.00 75.21 C ATOM 217 NH1 ARG A 16 2.127 -0.488 9.673 1.00 22.34 N ATOM 218 NH2 ARG A 16 0.321 0.139 10.942 1.00 53.54 N ATOM 0 H ARG A 16 -2.456 -2.847 5.317 1.00 53.04 H new ATOM 0 HA ARG A 16 0.436 -3.378 5.547 1.00 22.23 H new ATOM 0 HB2 ARG A 16 -0.566 -1.011 5.291 1.00 40.24 H new ATOM 0 HB3 ARG A 16 -1.202 -1.218 6.911 1.00 40.24 H new ATOM 0 HG2 ARG A 16 1.215 -1.731 7.638 1.00 70.32 H new ATOM 0 HG3 ARG A 16 1.707 -1.152 6.059 1.00 70.32 H new ATOM 0 HD2 ARG A 16 1.860 0.794 7.331 1.00 23.14 H new ATOM 0 HD3 ARG A 16 0.261 0.960 6.633 1.00 23.14 H new ATOM 0 HE ARG A 16 -0.652 0.841 8.762 1.00 24.40 H new ATOM 0 HH11 ARG A 16 2.583 -0.572 8.765 1.00 22.34 H new ATOM 0 HH12 ARG A 16 2.607 -0.804 10.516 1.00 22.34 H new ATOM 0 HH21 ARG A 16 -0.615 0.538 11.011 1.00 53.54 H new ATOM 0 HH22 ARG A 16 0.804 -0.178 11.783 1.00 53.54 H new ATOM 232 N GLY A 17 -1.071 -5.012 7.290 1.00 3.35 N ATOM 233 CA GLY A 17 -1.264 -5.786 8.503 1.00 53.14 C ATOM 234 C GLY A 17 0.022 -5.973 9.283 1.00 71.25 C ATOM 235 O GLY A 17 0.261 -5.284 10.275 1.00 42.43 O ATOM 0 H GLY A 17 -1.277 -5.512 6.425 1.00 3.35 H new ATOM 0 HA2 GLY A 17 -1.999 -5.288 9.135 1.00 53.14 H new ATOM 0 HA3 GLY A 17 -1.674 -6.762 8.246 1.00 53.14 H new ATOM 239 N LEU A 18 0.852 -6.909 8.836 1.00 72.33 N ATOM 240 CA LEU A 18 2.121 -7.187 9.500 1.00 73.14 C ATOM 241 C LEU A 18 2.925 -5.906 9.694 1.00 45.01 C ATOM 242 O LEU A 18 2.633 -4.878 9.083 1.00 14.41 O ATOM 243 CB LEU A 18 2.934 -8.196 8.687 1.00 42.43 C ATOM 244 CG LEU A 18 2.536 -9.663 8.846 1.00 23.34 C ATOM 245 CD1 LEU A 18 3.061 -10.488 7.681 1.00 33.44 C ATOM 246 CD2 LEU A 18 3.052 -10.215 10.168 1.00 52.13 C ATOM 0 H LEU A 18 0.669 -7.488 8.017 1.00 72.33 H new ATOM 0 HA LEU A 18 1.905 -7.611 10.481 1.00 73.14 H new ATOM 0 HB2 LEU A 18 2.854 -7.931 7.633 1.00 42.43 H new ATOM 0 HB3 LEU A 18 3.983 -8.093 8.963 1.00 42.43 H new ATOM 0 HG LEU A 18 1.448 -9.726 8.848 1.00 23.34 H new ATOM 0 HD11 LEU A 18 2.768 -11.530 7.812 1.00 33.44 H new ATOM 0 HD12 LEU A 18 2.644 -10.108 6.749 1.00 33.44 H new ATOM 0 HD13 LEU A 18 4.148 -10.419 7.647 1.00 33.44 H new ATOM 0 HD21 LEU A 18 2.760 -11.261 10.265 1.00 52.13 H new ATOM 0 HD22 LEU A 18 4.139 -10.138 10.195 1.00 52.13 H new ATOM 0 HD23 LEU A 18 2.627 -9.642 10.992 1.00 52.13 H new ATOM 258 N HIS A 19 3.943 -5.976 10.547 1.00 54.20 N ATOM 259 CA HIS A 19 4.792 -4.822 10.820 1.00 42.13 C ATOM 260 C HIS A 19 5.272 -4.182 9.521 1.00 43.33 C ATOM 261 O HIS A 19 5.427 -2.964 9.437 1.00 31.12 O ATOM 262 CB HIS A 19 5.992 -5.236 11.672 1.00 43.31 C ATOM 263 CG HIS A 19 6.841 -6.294 11.037 1.00 21.14 C ATOM 264 ND1 HIS A 19 6.585 -7.643 11.167 1.00 13.34 N ATOM 265 CD2 HIS A 19 7.947 -6.196 10.263 1.00 11.22 C ATOM 266 CE1 HIS A 19 7.497 -8.328 10.502 1.00 21.21 C ATOM 267 NE2 HIS A 19 8.335 -7.474 9.944 1.00 43.32 N ATOM 0 H HIS A 19 4.199 -6.819 11.060 1.00 54.20 H new ATOM 0 HA HIS A 19 4.202 -4.089 11.369 1.00 42.13 H new ATOM 0 HB2 HIS A 19 6.607 -4.358 11.869 1.00 43.31 H new ATOM 0 HB3 HIS A 19 5.635 -5.598 12.636 1.00 43.31 H new ATOM 0 HD2 HIS A 19 8.434 -5.283 9.954 1.00 11.22 H new ATOM 0 HE1 HIS A 19 7.549 -9.404 10.427 1.00 21.21 H new ATOM 0 HE2 HIS A 19 9.140 -7.723 9.369 1.00 43.32 H new ATOM 275 N GLY A 20 5.507 -5.012 8.509 1.00 44.32 N ATOM 276 CA GLY A 20 5.968 -4.508 7.228 1.00 24.21 C ATOM 277 C GLY A 20 4.872 -4.497 6.181 1.00 4.31 C ATOM 278 O GLY A 20 4.051 -5.412 6.122 1.00 0.01 O ATOM 0 H GLY A 20 5.386 -6.024 8.553 1.00 44.32 H new ATOM 0 HA2 GLY A 20 6.354 -3.497 7.356 1.00 24.21 H new ATOM 0 HA3 GLY A 20 6.796 -5.123 6.876 1.00 24.21 H new ATOM 282 N TYR A 21 4.858 -3.458 5.354 1.00 51.42 N ATOM 283 CA TYR A 21 3.852 -3.328 4.307 1.00 73.45 C ATOM 284 C TYR A 21 3.777 -4.598 3.464 1.00 54.13 C ATOM 285 O TYR A 21 4.784 -5.067 2.936 1.00 21.23 O ATOM 286 CB TYR A 21 4.167 -2.128 3.413 1.00 54.41 C ATOM 287 CG TYR A 21 3.534 -0.838 3.886 1.00 30.30 C ATOM 288 CD1 TYR A 21 2.213 -0.536 3.578 1.00 30.25 C ATOM 289 CD2 TYR A 21 4.257 0.078 4.639 1.00 1.05 C ATOM 290 CE1 TYR A 21 1.631 0.641 4.008 1.00 72.31 C ATOM 291 CE2 TYR A 21 3.683 1.257 5.074 1.00 33.43 C ATOM 292 CZ TYR A 21 2.370 1.534 4.756 1.00 75.41 C ATOM 293 OH TYR A 21 1.794 2.707 5.186 1.00 2.30 O ATOM 0 H TYR A 21 5.532 -2.693 5.388 1.00 51.42 H new ATOM 0 HA TYR A 21 2.885 -3.172 4.785 1.00 73.45 H new ATOM 0 HB2 TYR A 21 5.248 -1.996 3.364 1.00 54.41 H new ATOM 0 HB3 TYR A 21 3.825 -2.341 2.400 1.00 54.41 H new ATOM 0 HD1 TYR A 21 1.632 -1.233 2.993 1.00 30.25 H new ATOM 0 HD2 TYR A 21 5.286 -0.135 4.889 1.00 1.05 H new ATOM 0 HE1 TYR A 21 0.603 0.861 3.760 1.00 72.31 H new ATOM 0 HE2 TYR A 21 4.259 1.958 5.660 1.00 33.43 H new ATOM 0 HH TYR A 21 2.449 3.223 5.701 1.00 2.30 H new ATOM 303 N GLY A 22 2.573 -5.149 3.341 1.00 34.04 N ATOM 304 CA GLY A 22 2.386 -6.359 2.562 1.00 42.44 C ATOM 305 C GLY A 22 1.314 -6.205 1.501 1.00 65.13 C ATOM 306 O GLY A 22 0.555 -5.236 1.510 1.00 2.32 O ATOM 0 H GLY A 22 1.724 -4.779 3.767 1.00 34.04 H new ATOM 0 HA2 GLY A 22 3.328 -6.630 2.086 1.00 42.44 H new ATOM 0 HA3 GLY A 22 2.118 -7.179 3.228 1.00 42.44 H new ATOM 310 N CYS A 23 1.252 -7.163 0.582 1.00 44.13 N ATOM 311 CA CYS A 23 0.268 -7.130 -0.493 1.00 14.33 C ATOM 312 C CYS A 23 -0.611 -8.377 -0.464 1.00 63.32 C ATOM 313 O CYS A 23 -0.119 -9.499 -0.591 1.00 31.34 O ATOM 314 CB CYS A 23 0.966 -7.015 -1.849 1.00 54.13 C ATOM 315 SG CYS A 23 2.367 -8.160 -2.064 1.00 15.51 S ATOM 0 H CYS A 23 1.872 -7.972 0.561 1.00 44.13 H new ATOM 0 HA CYS A 23 -0.367 -6.256 -0.344 1.00 14.33 H new ATOM 0 HB2 CYS A 23 0.236 -7.198 -2.638 1.00 54.13 H new ATOM 0 HB3 CYS A 23 1.323 -5.993 -1.976 1.00 54.13 H new ATOM 320 N CYS A 24 -1.913 -8.173 -0.298 1.00 31.54 N ATOM 321 CA CYS A 24 -2.861 -9.280 -0.252 1.00 72.01 C ATOM 322 C CYS A 24 -4.111 -8.960 -1.067 1.00 43.44 C ATOM 323 O CYS A 24 -5.223 -9.326 -0.687 1.00 3.14 O ATOM 324 CB CYS A 24 -3.249 -9.588 1.196 1.00 64.04 C ATOM 325 SG CYS A 24 -4.096 -8.218 2.046 1.00 5.22 S ATOM 0 H CYS A 24 -2.336 -7.251 -0.193 1.00 31.54 H new ATOM 0 HA CYS A 24 -2.379 -10.156 -0.686 1.00 72.01 H new ATOM 0 HB2 CYS A 24 -3.896 -10.465 1.209 1.00 64.04 H new ATOM 0 HB3 CYS A 24 -2.350 -9.847 1.755 1.00 64.04 H new TER 330 CYS A 24