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+ -129:sc= -0.652 (180deg=-2.85!) 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=-0.00737 X(o=-0.0074,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc=-0.00644 X(o=-0.0064,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.057 -3.594 -0.158 1.00 54.32 N ATOM 2 CA CYS A 1 2.575 -2.517 -0.994 1.00 21.43 C ATOM 3 C CYS A 1 3.726 -1.795 -0.298 1.00 73.34 C ATOM 4 O CYS A 1 3.616 -0.633 0.094 1.00 71.44 O ATOM 5 CB CYS A 1 1.462 -1.522 -1.329 1.00 23.42 C ATOM 6 SG CYS A 1 -0.084 -2.300 -1.896 1.00 34.11 S ATOM 0 H1 CYS A 1 2.015 -4.473 -0.711 1.00 54.32 H new ATOM 0 H2 CYS A 1 2.684 -3.730 0.661 1.00 54.32 H new ATOM 0 H3 CYS A 1 1.103 -3.348 0.174 1.00 54.32 H new ATOM 0 HA CYS A 1 2.950 -2.956 -1.918 1.00 21.43 H new ATOM 0 HB2 CYS A 1 1.250 -0.919 -0.446 1.00 23.42 H new ATOM 0 HB3 CYS A 1 1.818 -0.841 -2.102 1.00 23.42 H new ATOM 11 N PRO A 2 4.857 -2.499 -0.142 1.00 10.34 N ATOM 12 CA PRO A 2 6.050 -1.945 0.506 1.00 60.03 C ATOM 13 C PRO A 2 6.721 -0.868 -0.340 1.00 22.02 C ATOM 14 O PRO A 2 7.042 0.213 0.155 1.00 25.51 O ATOM 15 CB PRO A 2 6.970 -3.160 0.653 1.00 53.22 C ATOM 16 CG PRO A 2 6.540 -4.093 -0.426 1.00 32.23 C ATOM 17 CD PRO A 2 5.059 -3.888 -0.584 1.00 74.55 C ATOM 0 HA PRO A 2 5.812 -1.457 1.451 1.00 60.03 H new ATOM 0 HB2 PRO A 2 8.017 -2.880 0.540 1.00 53.22 H new ATOM 0 HB3 PRO A 2 6.867 -3.618 1.637 1.00 53.22 H new ATOM 0 HG2 PRO A 2 7.065 -3.881 -1.357 1.00 32.23 H new ATOM 0 HG3 PRO A 2 6.765 -5.126 -0.161 1.00 32.23 H new ATOM 0 HD2 PRO A 2 4.742 -4.031 -1.617 1.00 74.55 H new ATOM 0 HD3 PRO A 2 4.489 -4.590 0.025 1.00 74.55 H new ATOM 25 N ASP A 3 6.930 -1.169 -1.617 1.00 34.43 N ATOM 26 CA ASP A 3 7.561 -0.226 -2.532 1.00 5.13 C ATOM 27 C ASP A 3 6.549 0.319 -3.535 1.00 25.12 C ATOM 28 O ASP A 3 5.488 -0.262 -3.760 1.00 72.25 O ATOM 29 CB ASP A 3 8.720 -0.897 -3.271 1.00 30.42 C ATOM 30 CG ASP A 3 10.032 -0.776 -2.522 1.00 25.13 C ATOM 31 OD1 ASP A 3 10.053 -1.073 -1.309 1.00 3.04 O ATOM 32 OD2 ASP A 3 11.039 -0.385 -3.149 1.00 30.24 O ATOM 0 H ASP A 3 6.671 -2.059 -2.042 1.00 34.43 H new ATOM 0 HA ASP A 3 7.948 0.607 -1.945 1.00 5.13 H new ATOM 0 HB2 ASP A 3 8.488 -1.951 -3.424 1.00 30.42 H new ATOM 0 HB3 ASP A 3 8.826 -0.448 -4.258 1.00 30.42 H new ATOM 37 N PRO A 4 6.883 1.462 -4.151 1.00 45.42 N ATOM 38 CA PRO A 4 6.017 2.111 -5.140 1.00 1.12 C ATOM 39 C PRO A 4 5.929 1.321 -6.441 1.00 22.11 C ATOM 40 O PRO A 4 4.894 1.317 -7.108 1.00 23.32 O ATOM 41 CB PRO A 4 6.700 3.460 -5.379 1.00 14.34 C ATOM 42 CG PRO A 4 8.131 3.226 -5.039 1.00 62.13 C ATOM 43 CD PRO A 4 8.133 2.210 -3.931 1.00 21.31 C ATOM 0 HA PRO A 4 4.989 2.195 -4.788 1.00 1.12 H new ATOM 0 HB2 PRO A 4 6.587 3.783 -6.414 1.00 14.34 H new ATOM 0 HB3 PRO A 4 6.267 4.240 -4.752 1.00 14.34 H new ATOM 0 HG2 PRO A 4 8.683 2.860 -5.905 1.00 62.13 H new ATOM 0 HG3 PRO A 4 8.613 4.151 -4.721 1.00 62.13 H new ATOM 0 HD2 PRO A 4 9.006 1.559 -3.985 1.00 21.31 H new ATOM 0 HD3 PRO A 4 8.150 2.685 -2.950 1.00 21.31 H new ATOM 51 N VAL A 5 7.022 0.652 -6.797 1.00 15.22 N ATOM 52 CA VAL A 5 7.067 -0.143 -8.018 1.00 20.31 C ATOM 53 C VAL A 5 6.070 -1.296 -7.961 1.00 5.45 C ATOM 54 O VAL A 5 5.769 -1.817 -6.886 1.00 43.34 O ATOM 55 CB VAL A 5 8.477 -0.711 -8.266 1.00 4.41 C ATOM 56 CG1 VAL A 5 8.555 -1.371 -9.634 1.00 54.31 C ATOM 57 CG2 VAL A 5 9.523 0.386 -8.134 1.00 41.32 C ATOM 0 H VAL A 5 7.887 0.645 -6.257 1.00 15.22 H new ATOM 0 HA VAL A 5 6.801 0.523 -8.839 1.00 20.31 H new ATOM 0 HB VAL A 5 8.682 -1.470 -7.511 1.00 4.41 H new ATOM 0 HG11 VAL A 5 9.559 -1.766 -9.791 1.00 54.31 H new ATOM 0 HG12 VAL A 5 7.832 -2.185 -9.687 1.00 54.31 H new ATOM 0 HG13 VAL A 5 8.330 -0.635 -10.406 1.00 54.31 H new ATOM 0 HG21 VAL A 5 10.514 -0.032 -8.312 1.00 41.32 H new ATOM 0 HG22 VAL A 5 9.323 1.169 -8.865 1.00 41.32 H new ATOM 0 HG23 VAL A 5 9.483 0.808 -7.130 1.00 41.32 H new ATOM 67 N TYR A 6 5.562 -1.689 -9.123 1.00 22.01 N ATOM 68 CA TYR A 6 4.597 -2.779 -9.205 1.00 64.24 C ATOM 69 C TYR A 6 5.269 -4.122 -8.935 1.00 35.32 C ATOM 70 O TYR A 6 5.906 -4.701 -9.816 1.00 34.15 O ATOM 71 CB TYR A 6 3.933 -2.797 -10.583 1.00 50.11 C ATOM 72 CG TYR A 6 2.893 -1.715 -10.767 1.00 75.45 C ATOM 73 CD1 TYR A 6 1.545 -2.033 -10.883 1.00 72.42 C ATOM 74 CD2 TYR A 6 3.257 -0.376 -10.827 1.00 31.01 C ATOM 75 CE1 TYR A 6 0.591 -1.049 -11.053 1.00 14.15 C ATOM 76 CE2 TYR A 6 2.309 0.615 -10.994 1.00 44.25 C ATOM 77 CZ TYR A 6 0.978 0.274 -11.107 1.00 72.10 C ATOM 78 OH TYR A 6 0.031 1.258 -11.275 1.00 41.25 O ATOM 0 H TYR A 6 5.802 -1.269 -10.021 1.00 22.01 H new ATOM 0 HA TYR A 6 3.835 -2.614 -8.443 1.00 64.24 H new ATOM 0 HB2 TYR A 6 4.701 -2.686 -11.349 1.00 50.11 H new ATOM 0 HB3 TYR A 6 3.466 -3.769 -10.739 1.00 50.11 H new ATOM 0 HD1 TYR A 6 1.238 -3.068 -10.839 1.00 72.42 H new ATOM 0 HD2 TYR A 6 4.299 -0.105 -10.742 1.00 31.01 H new ATOM 0 HE1 TYR A 6 -0.452 -1.314 -11.143 1.00 14.15 H new ATOM 0 HE2 TYR A 6 2.609 1.652 -11.036 1.00 44.25 H new ATOM 0 HH TYR A 6 0.469 2.134 -11.291 1.00 41.25 H new ATOM 88 N THR A 7 5.120 -4.614 -7.708 1.00 64.05 N ATOM 89 CA THR A 7 5.711 -5.888 -7.319 1.00 64.14 C ATOM 90 C THR A 7 4.638 -6.946 -7.094 1.00 75.41 C ATOM 91 O THR A 7 4.810 -8.109 -7.463 1.00 14.41 O ATOM 92 CB THR A 7 6.555 -5.748 -6.038 1.00 71.22 C ATOM 93 OG1 THR A 7 6.919 -7.043 -5.548 1.00 25.22 O ATOM 94 CG2 THR A 7 5.787 -4.991 -4.965 1.00 23.52 C ATOM 0 H THR A 7 4.595 -4.149 -6.967 1.00 64.05 H new ATOM 0 HA THR A 7 6.358 -6.200 -8.139 1.00 64.14 H new ATOM 0 HB THR A 7 7.457 -5.186 -6.282 1.00 71.22 H new ATOM 0 HG1 THR A 7 7.457 -6.946 -4.734 1.00 25.22 H new ATOM 0 HG21 THR A 7 6.403 -4.904 -4.070 1.00 23.52 H new ATOM 0 HG22 THR A 7 5.537 -3.995 -5.331 1.00 23.52 H new ATOM 0 HG23 THR A 7 4.871 -5.530 -4.724 1.00 23.52 H new ATOM 102 N CYS A 8 3.529 -6.537 -6.487 1.00 34.40 N ATOM 103 CA CYS A 8 2.425 -7.450 -6.212 1.00 64.14 C ATOM 104 C CYS A 8 1.657 -7.774 -7.490 1.00 73.22 C ATOM 105 O CYS A 8 2.043 -7.356 -8.582 1.00 33.41 O ATOM 106 CB CYS A 8 1.479 -6.842 -5.175 1.00 61.22 C ATOM 107 SG CYS A 8 2.212 -6.659 -3.517 1.00 51.45 S ATOM 0 H CYS A 8 3.371 -5.579 -6.176 1.00 34.40 H new ATOM 0 HA CYS A 8 2.842 -8.376 -5.815 1.00 64.14 H new ATOM 0 HB2 CYS A 8 1.153 -5.863 -5.526 1.00 61.22 H new ATOM 0 HB3 CYS A 8 0.589 -7.467 -5.100 1.00 61.22 H new ATOM 112 N ARG A 9 0.567 -8.521 -7.345 1.00 61.21 N ATOM 113 CA ARG A 9 -0.255 -8.902 -8.487 1.00 35.31 C ATOM 114 C ARG A 9 -1.611 -8.204 -8.438 1.00 12.24 C ATOM 115 O ARG A 9 -2.080 -7.779 -7.382 1.00 1.55 O ATOM 116 CB ARG A 9 -0.452 -10.419 -8.517 1.00 71.13 C ATOM 117 CG ARG A 9 -0.750 -11.022 -7.154 1.00 64.12 C ATOM 118 CD ARG A 9 -1.195 -12.471 -7.271 1.00 73.24 C ATOM 119 NE ARG A 9 -0.063 -13.381 -7.424 1.00 33.42 N ATOM 120 CZ ARG A 9 -0.190 -14.699 -7.537 1.00 3.12 C ATOM 121 NH1 ARG A 9 -1.392 -15.257 -7.515 1.00 72.11 N ATOM 122 NH2 ARG A 9 0.888 -15.461 -7.672 1.00 41.24 N ATOM 0 H ARG A 9 0.233 -8.874 -6.448 1.00 61.21 H new ATOM 0 HA ARG A 9 0.262 -8.591 -9.395 1.00 35.31 H new ATOM 0 HB2 ARG A 9 -1.270 -10.657 -9.197 1.00 71.13 H new ATOM 0 HB3 ARG A 9 0.446 -10.885 -8.923 1.00 71.13 H new ATOM 0 HG2 ARG A 9 0.139 -10.963 -6.527 1.00 64.12 H new ATOM 0 HG3 ARG A 9 -1.528 -10.440 -6.660 1.00 64.12 H new ATOM 0 HD2 ARG A 9 -1.765 -12.748 -6.384 1.00 73.24 H new ATOM 0 HD3 ARG A 9 -1.863 -12.577 -8.126 1.00 73.24 H new ATOM 0 HE ARG A 9 0.876 -12.983 -7.445 1.00 33.42 H new ATOM 0 HH11 ARG A 9 -2.223 -14.675 -7.411 1.00 72.11 H new ATOM 0 HH12 ARG A 9 -1.486 -16.269 -7.602 1.00 72.11 H new ATOM 0 HH21 ARG A 9 1.815 -15.035 -7.689 1.00 41.24 H new ATOM 0 HH22 ARG A 9 0.790 -16.473 -7.759 1.00 41.24 H new ATOM 136 N PRO A 10 -2.257 -8.081 -9.607 1.00 30.42 N ATOM 137 CA PRO A 10 -3.568 -7.435 -9.723 1.00 64.14 C ATOM 138 C PRO A 10 -4.679 -8.260 -9.084 1.00 14.53 C ATOM 139 O PRO A 10 -4.527 -9.460 -8.864 1.00 31.33 O ATOM 140 CB PRO A 10 -3.780 -7.334 -11.236 1.00 3.41 C ATOM 141 CG PRO A 10 -2.952 -8.432 -11.809 1.00 42.51 C ATOM 142 CD PRO A 10 -1.758 -8.565 -10.905 1.00 3.10 C ATOM 0 HA PRO A 10 -3.596 -6.474 -9.209 1.00 64.14 H new ATOM 0 HB2 PRO A 10 -4.831 -7.454 -11.497 1.00 3.41 H new ATOM 0 HB3 PRO A 10 -3.466 -6.362 -11.616 1.00 3.41 H new ATOM 0 HG2 PRO A 10 -3.515 -9.364 -11.851 1.00 42.51 H new ATOM 0 HG3 PRO A 10 -2.645 -8.198 -12.829 1.00 42.51 H new ATOM 0 HD2 PRO A 10 -1.414 -9.597 -10.843 1.00 3.10 H new ATOM 0 HD3 PRO A 10 -0.917 -7.969 -11.260 1.00 3.10 H new ATOM 150 N GLY A 11 -5.799 -7.606 -8.787 1.00 70.24 N ATOM 151 CA GLY A 11 -6.920 -8.295 -8.176 1.00 34.40 C ATOM 152 C GLY A 11 -6.827 -8.326 -6.663 1.00 54.53 C ATOM 153 O GLY A 11 -7.791 -8.001 -5.970 1.00 2.30 O ATOM 0 H GLY A 11 -5.949 -6.612 -8.959 1.00 70.24 H new ATOM 0 HA2 GLY A 11 -7.848 -7.804 -8.470 1.00 34.40 H new ATOM 0 HA3 GLY A 11 -6.965 -9.316 -8.555 1.00 34.40 H new ATOM 157 N GLN A 12 -5.665 -8.718 -6.151 1.00 54.01 N ATOM 158 CA GLN A 12 -5.452 -8.792 -4.711 1.00 11.54 C ATOM 159 C GLN A 12 -5.533 -7.407 -4.077 1.00 12.32 C ATOM 160 O GLN A 12 -5.194 -6.403 -4.705 1.00 63.30 O ATOM 161 CB GLN A 12 -4.094 -9.426 -4.407 1.00 3.33 C ATOM 162 CG GLN A 12 -4.078 -10.937 -4.570 1.00 24.02 C ATOM 163 CD GLN A 12 -4.572 -11.663 -3.334 1.00 3.31 C ATOM 164 OE1 GLN A 12 -3.786 -12.028 -2.459 1.00 32.21 O ATOM 165 NE2 GLN A 12 -5.880 -11.875 -3.255 1.00 71.33 N ATOM 0 H GLN A 12 -4.857 -8.989 -6.712 1.00 54.01 H new ATOM 0 HA GLN A 12 -6.239 -9.414 -4.284 1.00 11.54 H new ATOM 0 HB2 GLN A 12 -3.343 -8.990 -5.066 1.00 3.33 H new ATOM 0 HB3 GLN A 12 -3.806 -9.176 -3.386 1.00 3.33 H new ATOM 0 HG2 GLN A 12 -4.700 -11.213 -5.422 1.00 24.02 H new ATOM 0 HG3 GLN A 12 -3.063 -11.263 -4.797 1.00 24.02 H new ATOM 0 HE21 GLN A 12 -6.495 -11.555 -4.004 1.00 71.33 H new ATOM 0 HE22 GLN A 12 -6.270 -12.358 -2.446 1.00 71.33 H new ATOM 174 N THR A 13 -5.986 -7.358 -2.828 1.00 22.33 N ATOM 175 CA THR A 13 -6.113 -6.097 -2.109 1.00 52.22 C ATOM 176 C THR A 13 -4.934 -5.878 -1.168 1.00 62.44 C ATOM 177 O THR A 13 -4.409 -6.826 -0.584 1.00 21.53 O ATOM 178 CB THR A 13 -7.420 -6.043 -1.296 1.00 55.33 C ATOM 179 OG1 THR A 13 -7.617 -4.725 -0.772 1.00 52.21 O ATOM 180 CG2 THR A 13 -7.390 -7.049 -0.155 1.00 53.55 C ATOM 0 H THR A 13 -6.271 -8.178 -2.293 1.00 22.33 H new ATOM 0 HA THR A 13 -6.127 -5.306 -2.859 1.00 52.22 H new ATOM 0 HB THR A 13 -8.246 -6.296 -1.961 1.00 55.33 H new ATOM 0 HG1 THR A 13 -8.451 -4.699 -0.258 1.00 52.21 H new ATOM 0 HG21 THR A 13 -8.324 -6.992 0.405 1.00 53.55 H new ATOM 0 HG22 THR A 13 -7.270 -8.054 -0.559 1.00 53.55 H new ATOM 0 HG23 THR A 13 -6.555 -6.822 0.508 1.00 53.55 H new ATOM 188 N CYS A 14 -4.521 -4.623 -1.026 1.00 32.32 N ATOM 189 CA CYS A 14 -3.403 -4.279 -0.155 1.00 74.45 C ATOM 190 C CYS A 14 -3.843 -4.240 1.305 1.00 34.32 C ATOM 191 O CYS A 14 -4.831 -3.591 1.651 1.00 43.43 O ATOM 192 CB CYS A 14 -2.814 -2.926 -0.558 1.00 64.43 C ATOM 193 SG CYS A 14 -1.068 -2.706 -0.085 1.00 54.51 S ATOM 0 H CYS A 14 -4.944 -3.827 -1.503 1.00 32.32 H new ATOM 0 HA CYS A 14 -2.639 -5.048 -0.265 1.00 74.45 H new ATOM 0 HB2 CYS A 14 -2.904 -2.809 -1.638 1.00 64.43 H new ATOM 0 HB3 CYS A 14 -3.406 -2.133 -0.101 1.00 64.43 H new ATOM 198 N CYS A 15 -3.104 -4.940 2.159 1.00 23.00 N ATOM 199 CA CYS A 15 -3.416 -4.987 3.582 1.00 1.53 C ATOM 200 C CYS A 15 -2.245 -4.470 4.413 1.00 0.42 C ATOM 201 O CYS A 15 -1.112 -4.407 3.936 1.00 23.33 O ATOM 202 CB CYS A 15 -3.762 -6.416 4.003 1.00 34.03 C ATOM 203 SG CYS A 15 -2.588 -7.673 3.404 1.00 2.03 S ATOM 0 H CYS A 15 -2.284 -5.483 1.890 1.00 23.00 H new ATOM 0 HA CYS A 15 -4.278 -4.344 3.761 1.00 1.53 H new ATOM 0 HB2 CYS A 15 -3.804 -6.463 5.091 1.00 34.03 H new ATOM 0 HB3 CYS A 15 -4.758 -6.660 3.635 1.00 34.03 H new ATOM 208 N ARG A 16 -2.528 -4.100 5.658 1.00 24.32 N ATOM 209 CA ARG A 16 -1.499 -3.588 6.555 1.00 21.03 C ATOM 210 C ARG A 16 -1.204 -4.587 7.671 1.00 41.42 C ATOM 211 O ARG A 16 -1.141 -4.222 8.844 1.00 55.30 O ATOM 212 CB ARG A 16 -1.936 -2.251 7.156 1.00 42.41 C ATOM 213 CG ARG A 16 -2.294 -1.203 6.114 1.00 20.23 C ATOM 214 CD ARG A 16 -1.155 -0.218 5.900 1.00 32.51 C ATOM 215 NE ARG A 16 -0.796 0.479 7.132 1.00 63.01 N ATOM 216 CZ ARG A 16 -1.510 1.472 7.649 1.00 2.51 C ATOM 217 NH1 ARG A 16 -2.616 1.883 7.045 1.00 71.25 N ATOM 218 NH2 ARG A 16 -1.118 2.057 8.774 1.00 43.53 N ATOM 0 H ARG A 16 -3.461 -4.145 6.068 1.00 24.32 H new ATOM 0 HA ARG A 16 -0.589 -3.438 5.975 1.00 21.03 H new ATOM 0 HB2 ARG A 16 -2.797 -2.417 7.803 1.00 42.41 H new ATOM 0 HB3 ARG A 16 -1.134 -1.866 7.786 1.00 42.41 H new ATOM 0 HG2 ARG A 16 -2.534 -1.694 5.171 1.00 20.23 H new ATOM 0 HG3 ARG A 16 -3.188 -0.665 6.430 1.00 20.23 H new ATOM 0 HD2 ARG A 16 -0.284 -0.749 5.517 1.00 32.51 H new ATOM 0 HD3 ARG A 16 -1.443 0.510 5.142 1.00 32.51 H new ATOM 0 HE ARG A 16 0.049 0.187 7.622 1.00 63.01 H new ATOM 0 HH11 ARG A 16 -2.921 1.436 6.180 1.00 71.25 H new ATOM 0 HH12 ARG A 16 -3.162 2.646 7.445 1.00 71.25 H new ATOM 0 HH21 ARG A 16 -0.268 1.744 9.242 1.00 43.53 H new ATOM 0 HH22 ARG A 16 -1.667 2.820 9.170 1.00 43.53 H new ATOM 232 N GLY A 17 -1.024 -5.849 7.295 1.00 23.45 N ATOM 233 CA GLY A 17 -0.738 -6.881 8.275 1.00 12.04 C ATOM 234 C GLY A 17 0.643 -6.737 8.884 1.00 54.41 C ATOM 235 O GLY A 17 0.811 -6.079 9.912 1.00 34.30 O ATOM 0 H GLY A 17 -1.071 -6.176 6.330 1.00 23.45 H new ATOM 0 HA2 GLY A 17 -1.486 -6.843 9.067 1.00 12.04 H new ATOM 0 HA3 GLY A 17 -0.823 -7.860 7.803 1.00 12.04 H new ATOM 239 N LEU A 18 1.634 -7.353 8.250 1.00 50.11 N ATOM 240 CA LEU A 18 3.008 -7.291 8.736 1.00 61.51 C ATOM 241 C LEU A 18 3.435 -5.848 8.982 1.00 52.24 C ATOM 242 O LEU A 18 2.779 -4.910 8.527 1.00 43.40 O ATOM 243 CB LEU A 18 3.955 -7.951 7.732 1.00 71.31 C ATOM 244 CG LEU A 18 3.692 -7.642 6.258 1.00 52.22 C ATOM 245 CD1 LEU A 18 4.985 -7.263 5.553 1.00 50.22 C ATOM 246 CD2 LEU A 18 3.037 -8.832 5.572 1.00 42.15 C ATOM 0 H LEU A 18 1.512 -7.901 7.398 1.00 50.11 H new ATOM 0 HA LEU A 18 3.057 -7.831 9.682 1.00 61.51 H new ATOM 0 HB2 LEU A 18 4.974 -7.647 7.970 1.00 71.31 H new ATOM 0 HB3 LEU A 18 3.904 -9.031 7.871 1.00 71.31 H new ATOM 0 HG LEU A 18 3.009 -6.794 6.201 1.00 52.22 H new ATOM 0 HD11 LEU A 18 4.778 -7.047 4.505 1.00 50.22 H new ATOM 0 HD12 LEU A 18 5.413 -6.380 6.028 1.00 50.22 H new ATOM 0 HD13 LEU A 18 5.692 -8.090 5.620 1.00 50.22 H new ATOM 0 HD21 LEU A 18 2.857 -8.594 4.524 1.00 42.15 H new ATOM 0 HD22 LEU A 18 3.695 -9.698 5.640 1.00 42.15 H new ATOM 0 HD23 LEU A 18 2.089 -9.057 6.061 1.00 42.15 H new ATOM 258 N HIS A 19 4.539 -5.677 9.702 1.00 12.11 N ATOM 259 CA HIS A 19 5.055 -4.347 10.006 1.00 41.02 C ATOM 260 C HIS A 19 5.130 -3.492 8.744 1.00 24.23 C ATOM 261 O HIS A 19 4.921 -2.281 8.790 1.00 54.21 O ATOM 262 CB HIS A 19 6.438 -4.449 10.650 1.00 11.43 C ATOM 263 CG HIS A 19 6.424 -5.099 11.999 1.00 34.04 C ATOM 264 ND1 HIS A 19 7.480 -5.838 12.490 1.00 55.30 N ATOM 265 CD2 HIS A 19 5.474 -5.117 12.964 1.00 73.05 C ATOM 266 CE1 HIS A 19 7.179 -6.283 13.697 1.00 61.53 C ATOM 267 NE2 HIS A 19 5.967 -5.860 14.008 1.00 44.32 N ATOM 0 H HIS A 19 5.093 -6.442 10.086 1.00 12.11 H new ATOM 0 HA HIS A 19 4.370 -3.870 10.707 1.00 41.02 H new ATOM 0 HB2 HIS A 19 7.096 -5.014 9.990 1.00 11.43 H new ATOM 0 HB3 HIS A 19 6.862 -3.449 10.742 1.00 11.43 H new ATOM 0 HD2 HIS A 19 4.508 -4.636 12.920 1.00 73.05 H new ATOM 0 HE1 HIS A 19 7.816 -6.890 14.323 1.00 61.53 H new ATOM 0 HE2 HIS A 19 5.477 -6.054 14.881 1.00 44.32 H new ATOM 275 N GLY A 20 5.432 -4.132 7.618 1.00 23.25 N ATOM 276 CA GLY A 20 5.531 -3.415 6.361 1.00 51.31 C ATOM 277 C GLY A 20 4.327 -3.642 5.468 1.00 42.21 C ATOM 278 O GLY A 20 3.671 -4.680 5.551 1.00 63.43 O ATOM 0 H GLY A 20 5.610 -5.134 7.555 1.00 23.25 H new ATOM 0 HA2 GLY A 20 5.635 -2.349 6.562 1.00 51.31 H new ATOM 0 HA3 GLY A 20 6.433 -3.730 5.837 1.00 51.31 H new ATOM 282 N TYR A 21 4.035 -2.668 4.613 1.00 31.11 N ATOM 283 CA TYR A 21 2.899 -2.765 3.704 1.00 42.33 C ATOM 284 C TYR A 21 2.938 -4.073 2.921 1.00 63.54 C ATOM 285 O TYR A 21 3.961 -4.431 2.337 1.00 14.20 O ATOM 286 CB TYR A 21 2.891 -1.579 2.737 1.00 34.22 C ATOM 287 CG TYR A 21 2.170 -0.364 3.276 1.00 72.11 C ATOM 288 CD1 TYR A 21 2.748 0.433 4.257 1.00 71.44 C ATOM 289 CD2 TYR A 21 0.911 -0.013 2.805 1.00 33.21 C ATOM 290 CE1 TYR A 21 2.093 1.543 4.752 1.00 10.44 C ATOM 291 CE2 TYR A 21 0.249 1.097 3.294 1.00 60.41 C ATOM 292 CZ TYR A 21 0.844 1.871 4.268 1.00 41.55 C ATOM 293 OH TYR A 21 0.188 2.977 4.758 1.00 34.10 O ATOM 0 H TYR A 21 4.569 -1.803 4.530 1.00 31.11 H new ATOM 0 HA TYR A 21 1.986 -2.747 4.300 1.00 42.33 H new ATOM 0 HB2 TYR A 21 3.920 -1.306 2.501 1.00 34.22 H new ATOM 0 HB3 TYR A 21 2.421 -1.886 1.803 1.00 34.22 H new ATOM 0 HD1 TYR A 21 3.726 0.180 4.639 1.00 71.44 H new ATOM 0 HD2 TYR A 21 0.442 -0.618 2.044 1.00 33.21 H new ATOM 0 HE1 TYR A 21 2.556 2.151 5.514 1.00 10.44 H new ATOM 0 HE2 TYR A 21 -0.729 1.357 2.916 1.00 60.41 H new ATOM 0 HH TYR A 21 -0.679 3.068 4.311 1.00 34.10 H new ATOM 303 N GLY A 22 1.815 -4.785 2.913 1.00 52.44 N ATOM 304 CA GLY A 22 1.740 -6.046 2.198 1.00 1.33 C ATOM 305 C GLY A 22 0.479 -6.167 1.366 1.00 11.03 C ATOM 306 O GLY A 22 -0.461 -5.389 1.533 1.00 41.24 O ATOM 0 H GLY A 22 0.956 -4.511 3.389 1.00 52.44 H new ATOM 0 HA2 GLY A 22 2.610 -6.144 1.549 1.00 1.33 H new ATOM 0 HA3 GLY A 22 1.780 -6.868 2.913 1.00 1.33 H new ATOM 310 N CYS A 23 0.457 -7.144 0.466 1.00 23.55 N ATOM 311 CA CYS A 23 -0.697 -7.364 -0.397 1.00 24.40 C ATOM 312 C CYS A 23 -1.278 -8.759 -0.183 1.00 14.34 C ATOM 313 O CYS A 23 -0.644 -9.764 -0.503 1.00 21.42 O ATOM 314 CB CYS A 23 -0.304 -7.184 -1.865 1.00 5.15 C ATOM 315 SG CYS A 23 1.206 -8.082 -2.346 1.00 23.42 S ATOM 0 H CYS A 23 1.226 -7.797 0.315 1.00 23.55 H new ATOM 0 HA CYS A 23 -1.458 -6.628 -0.138 1.00 24.40 H new ATOM 0 HB2 CYS A 23 -1.129 -7.518 -2.494 1.00 5.15 H new ATOM 0 HB3 CYS A 23 -0.161 -6.122 -2.064 1.00 5.15 H new ATOM 320 N CYS A 24 -2.490 -8.811 0.361 1.00 61.02 N ATOM 321 CA CYS A 24 -3.159 -10.081 0.619 1.00 43.53 C ATOM 322 C CYS A 24 -4.630 -10.011 0.219 1.00 22.32 C ATOM 323 O CYS A 24 -5.485 -10.630 0.853 1.00 2.33 O ATOM 324 CB CYS A 24 -3.038 -10.454 2.098 1.00 44.55 C ATOM 325 SG CYS A 24 -3.895 -9.309 3.226 1.00 43.42 S ATOM 0 H CYS A 24 -3.029 -7.988 0.632 1.00 61.02 H new ATOM 0 HA CYS A 24 -2.673 -10.849 0.017 1.00 43.53 H new ATOM 0 HB2 CYS A 24 -3.439 -11.457 2.243 1.00 44.55 H new ATOM 0 HB3 CYS A 24 -1.982 -10.490 2.367 1.00 44.55 H new TER 330 CYS A 24