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+ -102:sc= -0.169 (180deg=-1.7!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 102:sc= 0.0487 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 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.925 0.821 -1.022 1.00 11.32 N ATOM 2 CA CYS A 1 0.529 0.827 -1.133 1.00 55.25 C ATOM 3 C CYS A 1 0.972 1.503 -2.428 1.00 11.33 C ATOM 4 O CYS A 1 1.470 0.862 -3.353 1.00 43.21 O ATOM 5 CB CYS A 1 1.071 -0.602 -1.080 1.00 72.43 C ATOM 6 SG CYS A 1 0.900 -1.402 0.547 1.00 30.45 S ATOM 0 H1 CYS A 1 -1.226 1.569 -0.365 1.00 11.32 H new ATOM 0 H2 CYS A 1 -1.345 0.993 -1.958 1.00 11.32 H new ATOM 0 H3 CYS A 1 -1.242 -0.103 -0.664 1.00 11.32 H new ATOM 0 HA CYS A 1 0.931 1.392 -0.292 1.00 55.25 H new ATOM 0 HB2 CYS A 1 0.551 -1.204 -1.825 1.00 72.43 H new ATOM 0 HB3 CYS A 1 2.125 -0.590 -1.358 1.00 72.43 H new ATOM 11 N PRO A 2 0.787 2.830 -2.495 1.00 41.14 N ATOM 12 CA PRO A 2 1.162 3.623 -3.670 1.00 72.54 C ATOM 13 C PRO A 2 2.673 3.726 -3.842 1.00 64.30 C ATOM 14 O PRO A 2 3.310 4.626 -3.294 1.00 51.03 O ATOM 15 CB PRO A 2 0.562 5.000 -3.375 1.00 71.44 C ATOM 16 CG PRO A 2 0.474 5.064 -1.890 1.00 35.13 C ATOM 17 CD PRO A 2 0.199 3.659 -1.430 1.00 34.11 C ATOM 0 HA PRO A 2 0.801 3.175 -4.596 1.00 72.54 H new ATOM 0 HB2 PRO A 2 1.191 5.798 -3.769 1.00 71.44 H new ATOM 0 HB3 PRO A 2 -0.420 5.111 -3.835 1.00 71.44 H new ATOM 0 HG2 PRO A 2 1.402 5.441 -1.460 1.00 35.13 H new ATOM 0 HG3 PRO A 2 -0.321 5.740 -1.575 1.00 35.13 H new ATOM 0 HD2 PRO A 2 0.658 3.456 -0.463 1.00 34.11 H new ATOM 0 HD3 PRO A 2 -0.870 3.474 -1.320 1.00 34.11 H new ATOM 25 N ASP A 3 3.242 2.799 -4.605 1.00 51.15 N ATOM 26 CA ASP A 3 4.679 2.787 -4.851 1.00 25.14 C ATOM 27 C ASP A 3 4.976 2.584 -6.333 1.00 62.21 C ATOM 28 O ASP A 3 4.137 2.112 -7.100 1.00 51.14 O ATOM 29 CB ASP A 3 5.349 1.685 -4.028 1.00 43.00 C ATOM 30 CG ASP A 3 5.750 2.158 -2.644 1.00 61.15 C ATOM 31 OD1 ASP A 3 6.395 1.377 -1.914 1.00 34.44 O ATOM 32 OD2 ASP A 3 5.420 3.310 -2.293 1.00 31.42 O ATOM 0 H ASP A 3 2.730 2.046 -5.064 1.00 51.15 H new ATOM 0 HA ASP A 3 5.082 3.753 -4.548 1.00 25.14 H new ATOM 0 HB2 ASP A 3 4.668 0.839 -3.936 1.00 43.00 H new ATOM 0 HB3 ASP A 3 6.233 1.327 -4.557 1.00 43.00 H new ATOM 37 N PRO A 4 6.198 2.949 -6.748 1.00 25.13 N ATOM 38 CA PRO A 4 6.634 2.817 -8.141 1.00 61.31 C ATOM 39 C PRO A 4 6.822 1.361 -8.554 1.00 72.11 C ATOM 40 O PRO A 4 6.389 0.950 -9.631 1.00 32.33 O ATOM 41 CB PRO A 4 7.974 3.556 -8.166 1.00 11.54 C ATOM 42 CG PRO A 4 8.472 3.485 -6.763 1.00 53.23 C ATOM 43 CD PRO A 4 7.250 3.518 -5.888 1.00 14.51 C ATOM 0 HA PRO A 4 5.898 3.218 -8.837 1.00 61.31 H new ATOM 0 HB2 PRO A 4 8.672 3.086 -8.858 1.00 11.54 H new ATOM 0 HB3 PRO A 4 7.850 4.589 -8.490 1.00 11.54 H new ATOM 0 HG2 PRO A 4 9.046 2.573 -6.598 1.00 53.23 H new ATOM 0 HG3 PRO A 4 9.134 4.322 -6.541 1.00 53.23 H new ATOM 0 HD2 PRO A 4 7.389 2.930 -4.981 1.00 14.51 H new ATOM 0 HD3 PRO A 4 7.007 4.534 -5.575 1.00 14.51 H new ATOM 51 N VAL A 5 7.470 0.584 -7.691 1.00 54.52 N ATOM 52 CA VAL A 5 7.713 -0.827 -7.966 1.00 1.51 C ATOM 53 C VAL A 5 6.635 -1.703 -7.337 1.00 44.24 C ATOM 54 O VAL A 5 6.267 -1.516 -6.177 1.00 62.15 O ATOM 55 CB VAL A 5 9.091 -1.271 -7.441 1.00 3.21 C ATOM 56 CG1 VAL A 5 9.372 -2.713 -7.833 1.00 25.43 C ATOM 57 CG2 VAL A 5 10.182 -0.346 -7.960 1.00 61.42 C ATOM 0 H VAL A 5 7.836 0.908 -6.796 1.00 54.52 H new ATOM 0 HA VAL A 5 7.689 -0.948 -9.049 1.00 1.51 H new ATOM 0 HB VAL A 5 9.083 -1.211 -6.353 1.00 3.21 H new ATOM 0 HG11 VAL A 5 10.350 -3.009 -7.454 1.00 25.43 H new ATOM 0 HG12 VAL A 5 8.606 -3.362 -7.408 1.00 25.43 H new ATOM 0 HG13 VAL A 5 9.362 -2.803 -8.919 1.00 25.43 H new ATOM 0 HG21 VAL A 5 11.149 -0.674 -7.579 1.00 61.42 H new ATOM 0 HG22 VAL A 5 10.193 -0.372 -9.050 1.00 61.42 H new ATOM 0 HG23 VAL A 5 9.986 0.672 -7.623 1.00 61.42 H new ATOM 67 N TYR A 6 6.134 -2.659 -8.110 1.00 73.43 N ATOM 68 CA TYR A 6 5.096 -3.564 -7.630 1.00 61.32 C ATOM 69 C TYR A 6 5.709 -4.811 -6.999 1.00 44.24 C ATOM 70 O TYR A 6 6.722 -5.327 -7.473 1.00 24.24 O ATOM 71 CB TYR A 6 4.168 -3.964 -8.778 1.00 73.31 C ATOM 72 CG TYR A 6 3.587 -2.785 -9.526 1.00 61.51 C ATOM 73 CD1 TYR A 6 2.537 -2.048 -8.992 1.00 44.14 C ATOM 74 CD2 TYR A 6 4.087 -2.410 -10.767 1.00 3.23 C ATOM 75 CE1 TYR A 6 2.003 -0.970 -9.672 1.00 62.54 C ATOM 76 CE2 TYR A 6 3.560 -1.333 -11.453 1.00 63.00 C ATOM 77 CZ TYR A 6 2.518 -0.617 -10.902 1.00 3.30 C ATOM 78 OH TYR A 6 1.990 0.456 -11.583 1.00 73.32 O ATOM 0 H TYR A 6 6.429 -2.828 -9.072 1.00 73.43 H new ATOM 0 HA TYR A 6 4.517 -3.041 -6.869 1.00 61.32 H new ATOM 0 HB2 TYR A 6 4.720 -4.592 -9.478 1.00 73.31 H new ATOM 0 HB3 TYR A 6 3.353 -4.569 -8.381 1.00 73.31 H new ATOM 0 HD1 TYR A 6 2.131 -2.322 -8.029 1.00 44.14 H new ATOM 0 HD2 TYR A 6 4.901 -2.970 -11.203 1.00 3.23 H new ATOM 0 HE1 TYR A 6 1.187 -0.407 -9.243 1.00 62.54 H new ATOM 0 HE2 TYR A 6 3.962 -1.053 -12.416 1.00 63.00 H new ATOM 0 HH TYR A 6 2.466 0.571 -12.432 1.00 73.32 H new ATOM 88 N THR A 7 5.087 -5.291 -5.927 1.00 3.41 N ATOM 89 CA THR A 7 5.570 -6.476 -5.230 1.00 3.35 C ATOM 90 C THR A 7 4.628 -7.656 -5.434 1.00 32.21 C ATOM 91 O THR A 7 4.997 -8.660 -6.045 1.00 13.14 O ATOM 92 CB THR A 7 5.727 -6.214 -3.720 1.00 22.13 C ATOM 93 OG1 THR A 7 4.544 -5.594 -3.204 1.00 51.24 O ATOM 94 CG2 THR A 7 6.932 -5.326 -3.447 1.00 15.33 C ATOM 0 H THR A 7 4.247 -4.877 -5.522 1.00 3.41 H new ATOM 0 HA THR A 7 6.545 -6.716 -5.653 1.00 3.35 H new ATOM 0 HB THR A 7 5.881 -7.171 -3.222 1.00 22.13 H new ATOM 0 HG1 THR A 7 4.002 -6.263 -2.735 1.00 51.24 H new ATOM 0 HG21 THR A 7 7.022 -5.155 -2.374 1.00 15.33 H new ATOM 0 HG22 THR A 7 7.835 -5.815 -3.814 1.00 15.33 H new ATOM 0 HG23 THR A 7 6.803 -4.371 -3.957 1.00 15.33 H new ATOM 102 N CYS A 8 3.409 -7.530 -4.920 1.00 71.11 N ATOM 103 CA CYS A 8 2.412 -8.587 -5.046 1.00 43.52 C ATOM 104 C CYS A 8 1.724 -8.525 -6.407 1.00 34.14 C ATOM 105 O CYS A 8 2.019 -7.654 -7.225 1.00 24.03 O ATOM 106 CB CYS A 8 1.372 -8.471 -3.930 1.00 62.11 C ATOM 107 SG CYS A 8 1.807 -9.379 -2.412 1.00 31.21 S ATOM 0 H CYS A 8 3.088 -6.706 -4.412 1.00 71.11 H new ATOM 0 HA CYS A 8 2.922 -9.547 -4.959 1.00 43.52 H new ATOM 0 HB2 CYS A 8 1.234 -7.418 -3.684 1.00 62.11 H new ATOM 0 HB3 CYS A 8 0.415 -8.840 -4.300 1.00 62.11 H new ATOM 112 N ARG A 9 0.804 -9.455 -6.640 1.00 71.55 N ATOM 113 CA ARG A 9 0.074 -9.508 -7.901 1.00 53.03 C ATOM 114 C ARG A 9 -1.021 -8.446 -7.940 1.00 35.11 C ATOM 115 O ARG A 9 -1.450 -7.923 -6.911 1.00 5.10 O ATOM 116 CB ARG A 9 -0.539 -10.895 -8.103 1.00 62.20 C ATOM 117 CG ARG A 9 0.371 -11.860 -8.846 1.00 34.43 C ATOM 118 CD ARG A 9 -0.343 -13.165 -9.165 1.00 11.32 C ATOM 119 NE ARG A 9 -1.407 -12.980 -10.148 1.00 14.03 N ATOM 120 CZ ARG A 9 -2.190 -13.964 -10.577 1.00 12.41 C ATOM 121 NH1 ARG A 9 -2.029 -15.195 -10.112 1.00 1.33 N ATOM 122 NH2 ARG A 9 -3.137 -13.717 -11.473 1.00 51.30 N ATOM 0 H ARG A 9 0.546 -10.182 -5.972 1.00 71.55 H new ATOM 0 HA ARG A 9 0.779 -9.309 -8.708 1.00 53.03 H new ATOM 0 HB2 ARG A 9 -0.787 -11.319 -7.130 1.00 62.20 H new ATOM 0 HB3 ARG A 9 -1.474 -10.793 -8.654 1.00 62.20 H new ATOM 0 HG2 ARG A 9 0.716 -11.397 -9.771 1.00 34.43 H new ATOM 0 HG3 ARG A 9 1.255 -12.066 -8.243 1.00 34.43 H new ATOM 0 HD2 ARG A 9 0.378 -13.890 -9.543 1.00 11.32 H new ATOM 0 HD3 ARG A 9 -0.763 -13.581 -8.250 1.00 11.32 H new ATOM 0 HE ARG A 9 -1.557 -12.045 -10.526 1.00 14.03 H new ATOM 0 HH11 ARG A 9 -1.302 -15.389 -9.423 1.00 1.33 H new ATOM 0 HH12 ARG A 9 -2.632 -15.948 -10.443 1.00 1.33 H new ATOM 0 HH21 ARG A 9 -3.264 -12.771 -11.833 1.00 51.30 H new ATOM 0 HH22 ARG A 9 -3.738 -14.473 -11.802 1.00 51.30 H new ATOM 136 N PRO A 10 -1.486 -8.119 -9.155 1.00 11.11 N ATOM 137 CA PRO A 10 -2.537 -7.117 -9.357 1.00 41.01 C ATOM 138 C PRO A 10 -3.897 -7.594 -8.858 1.00 5.02 C ATOM 139 O PRO A 10 -4.124 -8.792 -8.696 1.00 61.24 O ATOM 140 CB PRO A 10 -2.561 -6.930 -10.876 1.00 42.51 C ATOM 141 CG PRO A 10 -2.032 -8.210 -11.424 1.00 41.11 C ATOM 142 CD PRO A 10 -1.022 -8.702 -10.425 1.00 21.22 C ATOM 0 HA PRO A 10 -2.337 -6.200 -8.803 1.00 41.01 H new ATOM 0 HB2 PRO A 10 -3.571 -6.733 -11.235 1.00 42.51 H new ATOM 0 HB3 PRO A 10 -1.944 -6.084 -11.180 1.00 42.51 H new ATOM 0 HG2 PRO A 10 -2.833 -8.937 -11.560 1.00 41.11 H new ATOM 0 HG3 PRO A 10 -1.572 -8.056 -12.400 1.00 41.11 H new ATOM 0 HD2 PRO A 10 -0.997 -9.791 -10.382 1.00 21.22 H new ATOM 0 HD3 PRO A 10 -0.014 -8.370 -10.675 1.00 21.22 H new ATOM 150 N GLY A 11 -4.798 -6.647 -8.615 1.00 73.50 N ATOM 151 CA GLY A 11 -6.125 -6.992 -8.137 1.00 4.41 C ATOM 152 C GLY A 11 -6.187 -7.097 -6.626 1.00 0.30 C ATOM 153 O GLY A 11 -7.067 -6.514 -5.994 1.00 35.35 O ATOM 0 H GLY A 11 -4.633 -5.648 -8.740 1.00 73.50 H new ATOM 0 HA2 GLY A 11 -6.837 -6.239 -8.475 1.00 4.41 H new ATOM 0 HA3 GLY A 11 -6.431 -7.941 -8.577 1.00 4.41 H new ATOM 157 N GLN A 12 -5.251 -7.842 -6.047 1.00 74.30 N ATOM 158 CA GLN A 12 -5.206 -8.023 -4.601 1.00 30.31 C ATOM 159 C GLN A 12 -4.912 -6.703 -3.896 1.00 74.11 C ATOM 160 O GLN A 12 -4.229 -5.834 -4.440 1.00 33.51 O ATOM 161 CB GLN A 12 -4.145 -9.061 -4.229 1.00 14.24 C ATOM 162 CG GLN A 12 -4.682 -10.481 -4.159 1.00 60.42 C ATOM 163 CD GLN A 12 -3.846 -11.378 -3.268 1.00 24.20 C ATOM 164 OE1 GLN A 12 -2.836 -11.935 -3.700 1.00 43.41 O ATOM 165 NE2 GLN A 12 -4.262 -11.523 -2.016 1.00 33.45 N ATOM 0 H GLN A 12 -4.514 -8.330 -6.557 1.00 74.30 H new ATOM 0 HA GLN A 12 -6.183 -8.379 -4.274 1.00 30.31 H new ATOM 0 HB2 GLN A 12 -3.338 -9.022 -4.961 1.00 14.24 H new ATOM 0 HB3 GLN A 12 -3.713 -8.797 -3.264 1.00 14.24 H new ATOM 0 HG2 GLN A 12 -5.707 -10.460 -3.788 1.00 60.42 H new ATOM 0 HG3 GLN A 12 -4.715 -10.903 -5.164 1.00 60.42 H new ATOM 0 HE21 GLN A 12 -5.105 -11.043 -1.700 1.00 33.45 H new ATOM 0 HE22 GLN A 12 -3.739 -12.114 -1.370 1.00 33.45 H new ATOM 174 N THR A 13 -5.433 -6.558 -2.682 1.00 12.55 N ATOM 175 CA THR A 13 -5.228 -5.343 -1.903 1.00 14.14 C ATOM 176 C THR A 13 -3.983 -5.452 -1.031 1.00 65.11 C ATOM 177 O THR A 13 -3.737 -6.486 -0.408 1.00 45.44 O ATOM 178 CB THR A 13 -6.443 -5.039 -1.006 1.00 34.01 C ATOM 179 OG1 THR A 13 -6.179 -3.888 -0.196 1.00 61.11 O ATOM 180 CG2 THR A 13 -6.769 -6.228 -0.115 1.00 32.21 C ATOM 0 H THR A 13 -6.000 -7.267 -2.217 1.00 12.55 H new ATOM 0 HA THR A 13 -5.099 -4.529 -2.616 1.00 14.14 H new ATOM 0 HB THR A 13 -7.300 -4.841 -1.649 1.00 34.01 H new ATOM 0 HG1 THR A 13 -6.957 -3.701 0.370 1.00 61.11 H new ATOM 0 HG21 THR A 13 -7.630 -5.990 0.509 1.00 32.21 H new ATOM 0 HG22 THR A 13 -6.999 -7.095 -0.735 1.00 32.21 H new ATOM 0 HG23 THR A 13 -5.912 -6.453 0.520 1.00 32.21 H new ATOM 188 N CYS A 14 -3.199 -4.380 -0.990 1.00 41.31 N ATOM 189 CA CYS A 14 -1.978 -4.354 -0.194 1.00 63.33 C ATOM 190 C CYS A 14 -2.263 -3.869 1.224 1.00 22.31 C ATOM 191 O CYS A 14 -2.869 -2.816 1.422 1.00 75.10 O ATOM 192 CB CYS A 14 -0.933 -3.451 -0.854 1.00 32.44 C ATOM 193 SG CYS A 14 0.649 -3.366 0.045 1.00 64.54 S ATOM 0 H CYS A 14 -3.388 -3.517 -1.500 1.00 41.31 H new ATOM 0 HA CYS A 14 -1.588 -5.370 -0.140 1.00 63.33 H new ATOM 0 HB2 CYS A 14 -0.745 -3.810 -1.866 1.00 32.44 H new ATOM 0 HB3 CYS A 14 -1.342 -2.445 -0.944 1.00 32.44 H new ATOM 198 N CYS A 15 -1.821 -4.645 2.209 1.00 43.44 N ATOM 199 CA CYS A 15 -2.027 -4.296 3.609 1.00 54.11 C ATOM 200 C CYS A 15 -0.699 -4.238 4.357 1.00 24.41 C ATOM 201 O CYS A 15 0.248 -4.949 4.018 1.00 53.02 O ATOM 202 CB CYS A 15 -2.958 -5.310 4.277 1.00 62.32 C ATOM 203 SG CYS A 15 -2.521 -7.048 3.948 1.00 35.23 S ATOM 0 H CYS A 15 -1.318 -5.520 2.062 1.00 43.44 H new ATOM 0 HA CYS A 15 -2.488 -3.309 3.647 1.00 54.11 H new ATOM 0 HB2 CYS A 15 -2.949 -5.142 5.354 1.00 62.32 H new ATOM 0 HB3 CYS A 15 -3.978 -5.132 3.935 1.00 62.32 H new ATOM 208 N ARG A 16 -0.636 -3.388 5.376 1.00 12.04 N ATOM 209 CA ARG A 16 0.576 -3.237 6.172 1.00 0.31 C ATOM 210 C ARG A 16 0.361 -3.749 7.593 1.00 21.52 C ATOM 211 O ARG A 16 0.855 -3.165 8.556 1.00 2.13 O ATOM 212 CB ARG A 16 1.009 -1.770 6.208 1.00 55.22 C ATOM 213 CG ARG A 16 -0.115 -0.812 6.570 1.00 61.21 C ATOM 214 CD ARG A 16 -0.770 -0.227 5.329 1.00 71.24 C ATOM 215 NE ARG A 16 -2.186 0.062 5.542 1.00 43.34 N ATOM 216 CZ ARG A 16 -3.008 0.459 4.577 1.00 41.51 C ATOM 217 NH1 ARG A 16 -2.558 0.613 3.339 1.00 2.12 N ATOM 218 NH2 ARG A 16 -4.283 0.703 4.849 1.00 14.42 N ATOM 0 H ARG A 16 -1.410 -2.793 5.670 1.00 12.04 H new ATOM 0 HA ARG A 16 1.363 -3.830 5.705 1.00 0.31 H new ATOM 0 HB2 ARG A 16 1.818 -1.656 6.929 1.00 55.22 H new ATOM 0 HB3 ARG A 16 1.410 -1.494 5.233 1.00 55.22 H new ATOM 0 HG2 ARG A 16 -0.863 -1.336 7.165 1.00 61.21 H new ATOM 0 HG3 ARG A 16 0.278 -0.006 7.190 1.00 61.21 H new ATOM 0 HD2 ARG A 16 -0.252 0.689 5.043 1.00 71.24 H new ATOM 0 HD3 ARG A 16 -0.663 -0.926 4.499 1.00 71.24 H new ATOM 0 HE ARG A 16 -2.564 -0.047 6.483 1.00 43.34 H new ATOM 0 HH11 ARG A 16 -1.578 0.426 3.126 1.00 2.12 H new ATOM 0 HH12 ARG A 16 -3.192 0.918 2.600 1.00 2.12 H new ATOM 0 HH21 ARG A 16 -4.633 0.586 5.800 1.00 14.42 H new ATOM 0 HH22 ARG A 16 -4.913 1.008 4.107 1.00 14.42 H new ATOM 232 N GLY A 17 -0.381 -4.846 7.715 1.00 24.34 N ATOM 233 CA GLY A 17 -0.649 -5.419 9.022 1.00 45.23 C ATOM 234 C GLY A 17 0.563 -6.114 9.610 1.00 44.22 C ATOM 235 O GLY A 17 1.093 -5.691 10.639 1.00 53.24 O ATOM 0 H GLY A 17 -0.801 -5.348 6.933 1.00 24.34 H new ATOM 0 HA2 GLY A 17 -0.977 -4.631 9.700 1.00 45.23 H new ATOM 0 HA3 GLY A 17 -1.469 -6.132 8.941 1.00 45.23 H new ATOM 239 N LEU A 18 1.004 -7.184 8.958 1.00 71.02 N ATOM 240 CA LEU A 18 2.161 -7.941 9.423 1.00 31.01 C ATOM 241 C LEU A 18 3.399 -7.053 9.495 1.00 22.43 C ATOM 242 O LEU A 18 3.426 -5.959 8.931 1.00 74.34 O ATOM 243 CB LEU A 18 2.424 -9.129 8.496 1.00 2.02 C ATOM 244 CG LEU A 18 1.318 -10.182 8.423 1.00 13.25 C ATOM 245 CD1 LEU A 18 1.648 -11.232 7.374 1.00 51.42 C ATOM 246 CD2 LEU A 18 1.110 -10.832 9.784 1.00 50.14 C ATOM 0 H LEU A 18 0.578 -7.547 8.105 1.00 71.02 H new ATOM 0 HA LEU A 18 1.944 -8.311 10.425 1.00 31.01 H new ATOM 0 HB2 LEU A 18 2.601 -8.747 7.491 1.00 2.02 H new ATOM 0 HB3 LEU A 18 3.343 -9.618 8.818 1.00 2.02 H new ATOM 0 HG LEU A 18 0.391 -9.688 8.133 1.00 13.25 H new ATOM 0 HD11 LEU A 18 0.849 -11.973 7.337 1.00 51.42 H new ATOM 0 HD12 LEU A 18 1.746 -10.754 6.399 1.00 51.42 H new ATOM 0 HD13 LEU A 18 2.586 -11.723 7.633 1.00 51.42 H new ATOM 0 HD21 LEU A 18 0.319 -11.579 9.713 1.00 50.14 H new ATOM 0 HD22 LEU A 18 2.035 -11.312 10.103 1.00 50.14 H new ATOM 0 HD23 LEU A 18 0.827 -10.071 10.511 1.00 50.14 H new ATOM 258 N HIS A 19 4.425 -7.533 10.192 1.00 12.41 N ATOM 259 CA HIS A 19 5.668 -6.784 10.336 1.00 42.43 C ATOM 260 C HIS A 19 6.188 -6.327 8.976 1.00 74.34 C ATOM 261 O HIS A 19 6.757 -5.244 8.849 1.00 22.21 O ATOM 262 CB HIS A 19 6.724 -7.637 11.038 1.00 64.53 C ATOM 263 CG HIS A 19 6.729 -7.479 12.527 1.00 23.41 C ATOM 264 ND1 HIS A 19 7.853 -7.123 13.242 1.00 0.04 N ATOM 265 CD2 HIS A 19 5.738 -7.630 13.437 1.00 42.44 C ATOM 266 CE1 HIS A 19 7.553 -7.063 14.528 1.00 43.44 C ATOM 267 NE2 HIS A 19 6.276 -7.365 14.672 1.00 32.22 N ATOM 0 H HIS A 19 4.420 -8.437 10.665 1.00 12.41 H new ATOM 0 HA HIS A 19 5.463 -5.902 10.942 1.00 42.43 H new ATOM 0 HB2 HIS A 19 6.554 -8.685 10.793 1.00 64.53 H new ATOM 0 HB3 HIS A 19 7.708 -7.374 10.650 1.00 64.53 H new ATOM 0 HD2 HIS A 19 4.715 -7.907 13.230 1.00 42.44 H new ATOM 0 HE1 HIS A 19 8.236 -6.810 15.325 1.00 43.44 H new ATOM 0 HE2 HIS A 19 5.771 -7.396 15.558 1.00 32.22 H new ATOM 275 N GLY A 20 5.987 -7.162 7.960 1.00 24.23 N ATOM 276 CA GLY A 20 6.442 -6.827 6.624 1.00 64.14 C ATOM 277 C GLY A 20 5.294 -6.565 5.669 1.00 4.32 C ATOM 278 O GLY A 20 4.290 -7.277 5.684 1.00 1.25 O ATOM 0 H GLY A 20 5.517 -8.064 8.039 1.00 24.23 H new ATOM 0 HA2 GLY A 20 7.080 -5.944 6.671 1.00 64.14 H new ATOM 0 HA3 GLY A 20 7.054 -7.642 6.237 1.00 64.14 H new ATOM 282 N TYR A 21 5.441 -5.539 4.838 1.00 62.34 N ATOM 283 CA TYR A 21 4.406 -5.182 3.875 1.00 43.13 C ATOM 284 C TYR A 21 3.993 -6.393 3.045 1.00 73.33 C ATOM 285 O TYR A 21 4.833 -7.076 2.460 1.00 31.03 O ATOM 286 CB TYR A 21 4.900 -4.064 2.955 1.00 62.02 C ATOM 287 CG TYR A 21 4.838 -2.691 3.584 1.00 43.51 C ATOM 288 CD1 TYR A 21 5.953 -2.137 4.201 1.00 4.12 C ATOM 289 CD2 TYR A 21 3.665 -1.947 3.562 1.00 0.21 C ATOM 290 CE1 TYR A 21 5.902 -0.883 4.778 1.00 55.41 C ATOM 291 CE2 TYR A 21 3.604 -0.691 4.135 1.00 64.31 C ATOM 292 CZ TYR A 21 4.725 -0.164 4.742 1.00 50.43 C ATOM 293 OH TYR A 21 4.668 1.086 5.315 1.00 42.22 O ATOM 0 H TYR A 21 6.266 -4.940 4.812 1.00 62.34 H new ATOM 0 HA TYR A 21 3.536 -4.830 4.429 1.00 43.13 H new ATOM 0 HB2 TYR A 21 5.929 -4.274 2.662 1.00 62.02 H new ATOM 0 HB3 TYR A 21 4.302 -4.064 2.043 1.00 62.02 H new ATOM 0 HD1 TYR A 21 6.876 -2.697 4.230 1.00 4.12 H new ATOM 0 HD2 TYR A 21 2.785 -2.357 3.089 1.00 0.21 H new ATOM 0 HE1 TYR A 21 6.778 -0.468 5.254 1.00 55.41 H new ATOM 0 HE2 TYR A 21 2.684 -0.125 4.108 1.00 64.31 H new ATOM 0 HH TYR A 21 3.768 1.457 5.202 1.00 42.22 H new ATOM 303 N GLY A 22 2.690 -6.653 2.998 1.00 75.44 N ATOM 304 CA GLY A 22 2.185 -7.782 2.237 1.00 43.32 C ATOM 305 C GLY A 22 0.810 -7.521 1.655 1.00 10.44 C ATOM 306 O GLY A 22 0.205 -6.480 1.915 1.00 42.22 O ATOM 0 H GLY A 22 1.975 -6.102 3.473 1.00 75.44 H new ATOM 0 HA2 GLY A 22 2.880 -8.012 1.430 1.00 43.32 H new ATOM 0 HA3 GLY A 22 2.143 -8.660 2.881 1.00 43.32 H new ATOM 310 N CYS A 23 0.314 -8.467 0.865 1.00 42.20 N ATOM 311 CA CYS A 23 -0.998 -8.334 0.243 1.00 65.33 C ATOM 312 C CYS A 23 -1.977 -9.355 0.815 1.00 1.13 C ATOM 313 O CYS A 23 -1.694 -10.553 0.848 1.00 41.11 O ATOM 314 CB CYS A 23 -0.886 -8.512 -1.273 1.00 35.22 C ATOM 315 SG CYS A 23 -0.061 -10.054 -1.782 1.00 34.50 S ATOM 0 H CYS A 23 0.801 -9.335 0.640 1.00 42.20 H new ATOM 0 HA CYS A 23 -1.376 -7.335 0.459 1.00 65.33 H new ATOM 0 HB2 CYS A 23 -1.886 -8.488 -1.706 1.00 35.22 H new ATOM 0 HB3 CYS A 23 -0.339 -7.666 -1.688 1.00 35.22 H new ATOM 320 N CYS A 24 -3.130 -8.872 1.266 1.00 60.04 N ATOM 321 CA CYS A 24 -4.152 -9.740 1.837 1.00 31.32 C ATOM 322 C CYS A 24 -5.529 -9.403 1.273 1.00 35.34 C ATOM 323 O CYS A 24 -6.489 -10.149 1.467 1.00 74.40 O ATOM 324 CB CYS A 24 -4.167 -9.610 3.362 1.00 72.34 C ATOM 325 SG CYS A 24 -4.435 -7.911 3.960 1.00 15.13 S ATOM 0 H CYS A 24 -3.380 -7.883 1.247 1.00 60.04 H new ATOM 0 HA CYS A 24 -3.911 -10.769 1.569 1.00 31.32 H new ATOM 0 HB2 CYS A 24 -4.951 -10.253 3.763 1.00 72.34 H new ATOM 0 HB3 CYS A 24 -3.220 -9.978 3.757 1.00 72.34 H new