USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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+ -139:sc= 1.09 (180deg=0.141) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -123:sc= 0 (180deg=-0.0145) USER MOD Single : A 25 THR OG1 : rot 15:sc= 0.261 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.891 1.965 -4.643 1.00 0.00 N ATOM 2 CA CYS A 1 -11.064 3.197 -4.610 1.00 0.00 C ATOM 3 C CYS A 1 -9.652 2.918 -5.147 1.00 0.00 C ATOM 4 O CYS A 1 -9.308 3.373 -6.242 1.00 0.00 O ATOM 5 CB CYS A 1 -11.025 3.771 -3.182 1.00 0.00 C ATOM 6 SG CYS A 1 -10.356 2.636 -1.918 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.852 2.201 -4.962 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.466 1.279 -5.300 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.935 1.551 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.517 3.945 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -10.424 4.681 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.036 4.058 -2.893 1.00 0.00 H new ATOM 13 N VAL A 2 -8.841 2.173 -4.377 1.00 0.00 N ATOM 14 CA VAL A 2 -7.484 1.812 -4.789 1.00 0.00 C ATOM 15 C VAL A 2 -7.296 0.301 -4.592 1.00 0.00 C ATOM 16 O VAL A 2 -6.802 -0.157 -3.557 1.00 0.00 O ATOM 17 CB VAL A 2 -6.380 2.608 -4.017 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.017 2.443 -4.686 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.725 4.092 -3.909 1.00 0.00 C ATOM 0 H VAL A 2 -9.108 1.810 -3.462 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.368 2.078 -5.840 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.334 2.193 -3.010 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.268 3.006 -4.129 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.743 1.388 -4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.066 2.817 -5.709 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.935 4.611 -3.367 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.819 4.517 -4.908 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.668 4.208 -3.375 1.00 0.00 H new ATOM 29 N SER A 3 -7.725 -0.457 -5.605 1.00 0.00 N ATOM 30 CA SER A 3 -7.643 -1.926 -5.600 1.00 0.00 C ATOM 31 C SER A 3 -6.194 -2.438 -5.588 1.00 0.00 C ATOM 32 O SER A 3 -5.858 -3.327 -4.800 1.00 0.00 O ATOM 33 CB SER A 3 -8.393 -2.495 -6.811 1.00 0.00 C ATOM 34 OG SER A 3 -7.922 -1.923 -8.021 1.00 0.00 O ATOM 0 H SER A 3 -8.140 -0.072 -6.454 1.00 0.00 H new ATOM 0 HA SER A 3 -8.111 -2.272 -4.678 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.268 -3.577 -6.844 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.460 -2.301 -6.705 1.00 0.00 H new ATOM 0 HG SER A 3 -8.416 -2.304 -8.777 1.00 0.00 H new ATOM 40 N SER A 4 -5.348 -1.869 -6.462 1.00 0.00 N ATOM 41 CA SER A 4 -3.938 -2.267 -6.556 1.00 0.00 C ATOM 42 C SER A 4 -3.051 -1.069 -6.886 1.00 0.00 C ATOM 43 O SER A 4 -3.509 -0.094 -7.489 1.00 0.00 O ATOM 44 CB SER A 4 -3.747 -3.357 -7.618 1.00 0.00 C ATOM 45 OG SER A 4 -4.610 -4.456 -7.383 1.00 0.00 O ATOM 0 H SER A 4 -5.618 -1.132 -7.113 1.00 0.00 H new ATOM 0 HA SER A 4 -3.645 -2.664 -5.584 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.942 -2.943 -8.607 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.711 -3.697 -7.613 1.00 0.00 H new ATOM 0 HG SER A 4 -4.470 -5.136 -8.075 1.00 0.00 H new ATOM 51 N GLY A 5 -1.779 -1.161 -6.484 1.00 0.00 N ATOM 52 CA GLY A 5 -0.823 -0.093 -6.735 1.00 0.00 C ATOM 53 C GLY A 5 -0.180 0.419 -5.463 1.00 0.00 C ATOM 54 O GLY A 5 -0.179 -0.272 -4.439 1.00 0.00 O ATOM 0 H GLY A 5 -1.395 -1.964 -5.986 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.048 -0.455 -7.410 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.327 0.731 -7.241 1.00 0.00 H new ATOM 58 N ILE A 6 0.367 1.635 -5.532 1.00 0.00 N ATOM 59 CA ILE A 6 1.019 2.261 -4.380 1.00 0.00 C ATOM 60 C ILE A 6 0.091 3.290 -3.740 1.00 0.00 C ATOM 61 O ILE A 6 -0.698 3.945 -4.428 1.00 0.00 O ATOM 62 CB ILE A 6 2.385 2.925 -4.775 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.381 1.883 -5.359 1.00 0.00 C ATOM 64 CG2 ILE A 6 3.022 3.680 -3.594 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.605 0.629 -4.512 1.00 0.00 C ATOM 0 H ILE A 6 0.371 2.207 -6.377 1.00 0.00 H new ATOM 0 HA ILE A 6 1.233 1.476 -3.655 1.00 0.00 H new ATOM 0 HB ILE A 6 2.163 3.655 -5.554 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.022 1.576 -6.341 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.343 2.373 -5.510 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.965 4.124 -3.912 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.346 4.466 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.206 2.985 -2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.316 -0.027 -5.014 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.000 0.914 -3.537 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.658 0.105 -4.381 1.00 0.00 H new ATOM 77 N VAL A 7 0.204 3.416 -2.418 1.00 0.00 N ATOM 78 CA VAL A 7 -0.607 4.361 -1.652 1.00 0.00 C ATOM 79 C VAL A 7 0.219 5.036 -0.563 1.00 0.00 C ATOM 80 O VAL A 7 1.071 4.402 0.063 1.00 0.00 O ATOM 81 CB VAL A 7 -1.869 3.698 -1.016 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.910 3.401 -2.084 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.536 2.420 -0.237 1.00 0.00 C ATOM 0 H VAL A 7 0.854 2.871 -1.852 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.951 5.110 -2.365 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.274 4.415 -0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.783 2.939 -1.623 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.206 4.330 -2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.488 2.721 -2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.450 2.002 0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.080 1.693 -0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.841 2.656 0.569 1.00 0.00 H new ATOM 93 N ASP A 8 -0.038 6.329 -0.353 1.00 0.00 N ATOM 94 CA ASP A 8 0.651 7.106 0.683 1.00 0.00 C ATOM 95 C ASP A 8 -0.134 7.027 2.000 1.00 0.00 C ATOM 96 O ASP A 8 0.162 7.740 2.967 1.00 0.00 O ATOM 97 CB ASP A 8 0.809 8.566 0.236 1.00 0.00 C ATOM 98 CG ASP A 8 1.810 8.727 -0.894 1.00 0.00 C ATOM 99 OD1 ASP A 8 3.008 8.926 -0.602 1.00 0.00 O ATOM 100 OD2 ASP A 8 1.395 8.652 -2.069 1.00 0.00 O ATOM 0 H ASP A 8 -0.722 6.863 -0.889 1.00 0.00 H new ATOM 0 HA ASP A 8 1.645 6.687 0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.159 8.951 -0.084 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.127 9.170 1.086 1.00 0.00 H new ATOM 105 N ALA A 9 -1.127 6.124 2.016 1.00 0.00 N ATOM 106 CA ALA A 9 -1.997 5.912 3.175 1.00 0.00 C ATOM 107 C ALA A 9 -2.297 4.413 3.374 1.00 0.00 C ATOM 108 O ALA A 9 -1.544 3.557 2.900 1.00 0.00 O ATOM 109 CB ALA A 9 -3.284 6.720 3.000 1.00 0.00 C ATOM 0 H ALA A 9 -1.346 5.521 1.223 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.486 6.258 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.932 6.563 3.862 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.040 7.779 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.798 6.394 2.096 1.00 0.00 H new ATOM 115 N CYS A 10 -3.403 4.112 4.082 1.00 0.00 N ATOM 116 CA CYS A 10 -3.833 2.737 4.378 1.00 0.00 C ATOM 117 C CYS A 10 -5.325 2.732 4.713 1.00 0.00 C ATOM 118 O CYS A 10 -6.046 1.791 4.369 1.00 0.00 O ATOM 119 CB CYS A 10 -3.028 2.139 5.546 1.00 0.00 C ATOM 120 SG CYS A 10 -3.532 0.454 6.038 1.00 0.00 S ATOM 0 H CYS A 10 -4.025 4.823 4.466 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.651 2.121 3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.973 2.122 5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.122 2.798 6.409 1.00 0.00 H new ATOM 125 N SER A 11 -5.770 3.803 5.392 1.00 0.00 N ATOM 126 CA SER A 11 -7.175 3.973 5.777 1.00 0.00 C ATOM 127 C SER A 11 -7.988 4.575 4.625 1.00 0.00 C ATOM 128 O SER A 11 -9.214 4.433 4.582 1.00 0.00 O ATOM 129 CB SER A 11 -7.282 4.868 7.013 1.00 0.00 C ATOM 130 OG SER A 11 -6.586 4.306 8.112 1.00 0.00 O ATOM 0 H SER A 11 -5.166 4.570 5.687 1.00 0.00 H new ATOM 0 HA SER A 11 -7.583 2.990 6.012 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.876 5.854 6.788 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.331 5.007 7.275 1.00 0.00 H new ATOM 0 HG SER A 11 -6.668 4.898 8.889 1.00 0.00 H new ATOM 136 N GLU A 12 -7.285 5.247 3.697 1.00 0.00 N ATOM 137 CA GLU A 12 -7.911 5.863 2.519 1.00 0.00 C ATOM 138 C GLU A 12 -8.123 4.821 1.417 1.00 0.00 C ATOM 139 O GLU A 12 -9.048 4.942 0.609 1.00 0.00 O ATOM 140 CB GLU A 12 -7.054 7.017 1.988 1.00 0.00 C ATOM 141 CG GLU A 12 -7.061 8.251 2.877 1.00 0.00 C ATOM 142 CD GLU A 12 -6.205 9.374 2.323 1.00 0.00 C ATOM 143 OE1 GLU A 12 -5.002 9.422 2.655 1.00 0.00 O ATOM 144 OE2 GLU A 12 -6.738 10.204 1.557 1.00 0.00 O ATOM 0 H GLU A 12 -6.274 5.377 3.743 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.880 6.260 2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.027 6.670 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.410 7.294 0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.086 8.604 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.701 7.981 3.870 1.00 0.00 H new ATOM 151 N CYS A 13 -7.250 3.796 1.400 1.00 0.00 N ATOM 152 CA CYS A 13 -7.338 2.694 0.426 1.00 0.00 C ATOM 153 C CYS A 13 -8.474 1.738 0.808 1.00 0.00 C ATOM 154 O CYS A 13 -8.961 1.768 1.942 1.00 0.00 O ATOM 155 CB CYS A 13 -6.001 1.938 0.364 1.00 0.00 C ATOM 156 SG CYS A 13 -5.941 0.626 -0.905 1.00 0.00 S ATOM 0 H CYS A 13 -6.472 3.709 2.054 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.551 3.110 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.201 2.653 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.802 1.494 1.339 1.00 0.00 H new ATOM 161 N CYS A 14 -8.885 0.892 -0.143 1.00 0.00 N ATOM 162 CA CYS A 14 -9.972 -0.066 0.078 1.00 0.00 C ATOM 163 C CYS A 14 -9.454 -1.379 0.696 1.00 0.00 C ATOM 164 O CYS A 14 -10.050 -2.450 0.520 1.00 0.00 O ATOM 165 CB CYS A 14 -10.709 -0.319 -1.245 1.00 0.00 C ATOM 166 SG CYS A 14 -11.692 1.105 -1.831 1.00 0.00 S ATOM 0 H CYS A 14 -8.478 0.852 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.673 0.360 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.980 -0.584 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.369 -1.178 -1.123 1.00 0.00 H new ATOM 171 N GLU A 15 -8.349 -1.266 1.442 1.00 0.00 N ATOM 172 CA GLU A 15 -7.725 -2.404 2.112 1.00 0.00 C ATOM 173 C GLU A 15 -7.678 -2.174 3.637 1.00 0.00 C ATOM 174 O GLU A 15 -6.699 -1.621 4.152 1.00 0.00 O ATOM 175 CB GLU A 15 -6.315 -2.639 1.544 1.00 0.00 C ATOM 176 CG GLU A 15 -6.305 -3.392 0.220 1.00 0.00 C ATOM 177 CD GLU A 15 -6.428 -4.895 0.396 1.00 0.00 C ATOM 178 OE1 GLU A 15 -7.505 -5.357 0.829 1.00 0.00 O ATOM 179 OE2 GLU A 15 -5.446 -5.609 0.103 1.00 0.00 O ATOM 0 H GLU A 15 -7.865 -0.381 1.596 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.323 -3.296 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.823 -1.676 1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.728 -3.197 2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.126 -3.035 -0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.381 -3.168 -0.313 1.00 0.00 H new ATOM 186 N PRO A 16 -8.754 -2.563 4.392 1.00 0.00 N ATOM 187 CA PRO A 16 -8.808 -2.389 5.856 1.00 0.00 C ATOM 188 C PRO A 16 -8.030 -3.463 6.630 1.00 0.00 C ATOM 189 O PRO A 16 -7.418 -3.165 7.659 1.00 0.00 O ATOM 190 CB PRO A 16 -10.311 -2.490 6.185 1.00 0.00 C ATOM 191 CG PRO A 16 -11.024 -2.646 4.877 1.00 0.00 C ATOM 192 CD PRO A 16 -10.010 -3.165 3.898 1.00 0.00 C ATOM 0 HA PRO A 16 -8.347 -1.446 6.150 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.509 -3.340 6.838 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.654 -1.598 6.710 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.861 -3.337 4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.434 -1.693 4.542 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.966 -4.254 3.898 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.235 -2.855 2.877 1.00 0.00 H new ATOM 200 N ASP A 17 -8.061 -4.704 6.126 1.00 0.00 N ATOM 201 CA ASP A 17 -7.372 -5.827 6.774 1.00 0.00 C ATOM 202 C ASP A 17 -6.160 -6.304 5.966 1.00 0.00 C ATOM 203 O ASP A 17 -5.119 -6.635 6.543 1.00 0.00 O ATOM 204 CB ASP A 17 -8.347 -6.997 7.022 1.00 0.00 C ATOM 205 CG ASP A 17 -9.122 -7.430 5.782 1.00 0.00 C ATOM 206 OD1 ASP A 17 -10.220 -6.882 5.547 1.00 0.00 O ATOM 207 OD2 ASP A 17 -8.628 -8.314 5.052 1.00 0.00 O ATOM 0 H ASP A 17 -8.557 -4.955 5.271 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.003 -5.465 7.734 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.786 -7.850 7.404 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.055 -6.708 7.799 1.00 0.00 H new ATOM 212 N LYS A 18 -6.304 -6.335 4.635 1.00 0.00 N ATOM 213 CA LYS A 18 -5.230 -6.781 3.740 1.00 0.00 C ATOM 214 C LYS A 18 -4.317 -5.606 3.321 1.00 0.00 C ATOM 215 O LYS A 18 -3.810 -5.560 2.192 1.00 0.00 O ATOM 216 CB LYS A 18 -5.843 -7.478 2.513 1.00 0.00 C ATOM 217 CG LYS A 18 -4.948 -8.546 1.897 1.00 0.00 C ATOM 218 CD LYS A 18 -5.608 -9.199 0.693 1.00 0.00 C ATOM 219 CE LYS A 18 -4.715 -10.267 0.080 1.00 0.00 C ATOM 220 NZ LYS A 18 -5.354 -10.913 -1.100 1.00 0.00 N ATOM 0 H LYS A 18 -7.158 -6.055 4.153 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.601 -7.493 4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.790 -7.934 2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.069 -6.727 1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.001 -8.099 1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.719 -9.306 2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.556 -9.644 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.835 -8.440 -0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.767 -9.820 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.487 -11.025 0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.714 -11.635 -1.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.246 -11.362 -0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.548 -10.194 -1.826 1.00 0.00 H new ATOM 234 N CYS A 19 -4.098 -4.674 4.259 1.00 0.00 N ATOM 235 CA CYS A 19 -3.245 -3.504 4.028 1.00 0.00 C ATOM 236 C CYS A 19 -1.813 -3.798 4.471 1.00 0.00 C ATOM 237 O CYS A 19 -1.588 -4.220 5.611 1.00 0.00 O ATOM 238 CB CYS A 19 -3.800 -2.293 4.789 1.00 0.00 C ATOM 239 SG CYS A 19 -2.890 -0.735 4.521 1.00 0.00 S ATOM 0 H CYS A 19 -4.505 -4.711 5.193 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.238 -3.277 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.840 -2.144 4.497 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.797 -2.520 5.855 1.00 0.00 H new ATOM 244 N ILE A 20 -0.852 -3.579 3.567 1.00 0.00 N ATOM 245 CA ILE A 20 0.560 -3.833 3.865 1.00 0.00 C ATOM 246 C ILE A 20 1.312 -2.507 3.991 1.00 0.00 C ATOM 247 O ILE A 20 0.917 -1.500 3.395 1.00 0.00 O ATOM 248 CB ILE A 20 1.248 -4.736 2.788 1.00 0.00 C ATOM 249 CG1 ILE A 20 0.319 -5.864 2.312 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.541 -5.347 3.329 1.00 0.00 C ATOM 251 CD1 ILE A 20 -0.485 -5.515 1.076 1.00 0.00 C ATOM 0 H ILE A 20 -1.026 -3.227 2.626 1.00 0.00 H new ATOM 0 HA ILE A 20 0.598 -4.374 4.810 1.00 0.00 H new ATOM 0 HB ILE A 20 1.478 -4.091 1.940 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.917 -6.752 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.367 -6.122 3.119 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.999 -5.970 2.560 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.231 -4.551 3.609 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.317 -5.957 4.204 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.116 -6.360 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.111 -4.647 1.282 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.193 -5.286 0.254 1.00 0.00 H new ATOM 263 N ILE A 21 2.399 -2.529 4.767 1.00 0.00 N ATOM 264 CA ILE A 21 3.228 -1.340 5.008 1.00 0.00 C ATOM 265 C ILE A 21 4.313 -1.211 3.926 1.00 0.00 C ATOM 266 O ILE A 21 4.536 -2.141 3.145 1.00 0.00 O ATOM 267 CB ILE A 21 3.894 -1.374 6.434 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.018 -2.112 7.492 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.245 0.040 6.920 1.00 0.00 C ATOM 270 CD1 ILE A 21 1.608 -1.557 7.706 1.00 0.00 C ATOM 0 H ILE A 21 2.730 -3.367 5.245 1.00 0.00 H new ATOM 0 HA ILE A 21 2.571 -0.471 4.964 1.00 0.00 H new ATOM 0 HB ILE A 21 4.816 -1.946 6.325 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.934 -3.158 7.198 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.543 -2.091 8.447 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.703 -0.018 7.907 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.944 0.502 6.222 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.338 0.641 6.976 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.095 -2.150 8.463 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.671 -0.521 8.038 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.052 -1.605 6.770 1.00 0.00 H new ATOM 282 N MET A 22 4.973 -0.039 3.896 1.00 0.00 N ATOM 283 CA MET A 22 6.045 0.272 2.931 1.00 0.00 C ATOM 284 C MET A 22 7.136 -0.806 2.913 1.00 0.00 C ATOM 285 O MET A 22 7.857 -0.994 3.901 1.00 0.00 O ATOM 286 CB MET A 22 6.663 1.639 3.261 1.00 0.00 C ATOM 287 CG MET A 22 5.718 2.815 3.049 1.00 0.00 C ATOM 288 SD MET A 22 6.508 4.408 3.354 1.00 0.00 S ATOM 289 CE MET A 22 5.405 5.513 2.476 1.00 0.00 C ATOM 0 H MET A 22 4.777 0.724 4.544 1.00 0.00 H new ATOM 0 HA MET A 22 5.597 0.299 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.994 1.635 4.299 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.550 1.783 2.644 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.339 2.792 2.027 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.858 2.708 3.710 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.970 6.076 1.733 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.629 4.932 1.978 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.944 6.204 3.182 1.00 0.00 H new ATOM 299 N LEU A 23 7.233 -1.516 1.779 1.00 0.00 N ATOM 300 CA LEU A 23 8.212 -2.595 1.615 1.00 0.00 C ATOM 301 C LEU A 23 8.725 -2.722 0.159 1.00 0.00 C ATOM 302 O LEU A 23 9.943 -2.712 -0.039 1.00 0.00 O ATOM 303 CB LEU A 23 7.611 -3.936 2.110 1.00 0.00 C ATOM 304 CG LEU A 23 8.133 -5.223 1.437 1.00 0.00 C ATOM 305 CD1 LEU A 23 9.427 -5.694 2.090 1.00 0.00 C ATOM 306 CD2 LEU A 23 7.077 -6.318 1.491 1.00 0.00 C ATOM 0 H LEU A 23 6.643 -1.360 0.962 1.00 0.00 H new ATOM 0 HA LEU A 23 9.080 -2.342 2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.794 -4.015 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.530 -3.895 1.973 1.00 0.00 H new ATOM 0 HG LEU A 23 8.345 -4.997 0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.774 -6.602 1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.186 -4.917 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.248 -5.899 3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.462 -7.218 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.832 -6.536 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.180 -5.984 0.969 1.00 0.00 H new ATOM 318 N PRO A 24 7.836 -2.846 -0.892 1.00 0.00 N ATOM 319 CA PRO A 24 8.295 -3.021 -2.289 1.00 0.00 C ATOM 320 C PRO A 24 9.157 -1.863 -2.805 1.00 0.00 C ATOM 321 O PRO A 24 9.278 -0.829 -2.144 1.00 0.00 O ATOM 322 CB PRO A 24 6.993 -3.119 -3.098 1.00 0.00 C ATOM 323 CG PRO A 24 5.952 -3.493 -2.112 1.00 0.00 C ATOM 324 CD PRO A 24 6.351 -2.819 -0.833 1.00 0.00 C ATOM 0 HA PRO A 24 8.939 -3.896 -2.376 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.756 -2.171 -3.580 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.075 -3.866 -3.887 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.966 -3.163 -2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.901 -4.575 -1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.967 -1.800 -0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.972 -3.351 0.039 1.00 0.00 H new ATOM 332 N THR A 25 9.760 -2.067 -3.998 1.00 0.00 N ATOM 333 CA THR A 25 10.647 -1.078 -4.673 1.00 0.00 C ATOM 334 C THR A 25 11.807 -0.612 -3.773 1.00 0.00 C ATOM 335 O THR A 25 11.844 -0.927 -2.580 1.00 0.00 O ATOM 336 CB THR A 25 9.873 0.162 -5.209 1.00 0.00 C ATOM 337 OG1 THR A 25 9.131 0.794 -4.159 1.00 0.00 O ATOM 338 CG2 THR A 25 8.927 -0.226 -6.340 1.00 0.00 C ATOM 0 H THR A 25 9.647 -2.930 -4.529 1.00 0.00 H new ATOM 0 HA THR A 25 11.064 -1.614 -5.526 1.00 0.00 H new ATOM 0 HB THR A 25 10.612 0.864 -5.595 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.442 0.460 -3.292 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.400 0.660 -6.694 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.499 -0.660 -7.160 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.204 -0.956 -5.976 1.00 0.00 H new ATOM 346 N TRP A 26 12.765 0.131 -4.360 1.00 0.00 N ATOM 347 CA TRP A 26 13.934 0.654 -3.616 1.00 0.00 C ATOM 348 C TRP A 26 13.511 1.560 -2.433 1.00 0.00 C ATOM 349 O TRP A 26 14.022 1.369 -1.326 1.00 0.00 O ATOM 350 CB TRP A 26 14.902 1.414 -4.550 1.00 0.00 C ATOM 351 CG TRP A 26 14.909 0.895 -5.963 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.934 1.089 -6.898 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.922 0.099 -6.597 1.00 0.00 C ATOM 354 NE1 TRP A 26 14.257 0.444 -8.055 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.478 -0.161 -7.908 1.00 0.00 C ATOM 356 CE3 TRP A 26 17.156 -0.423 -6.188 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.221 -0.918 -8.810 1.00 0.00 C ATOM 358 CZ3 TRP A 26 17.893 -1.171 -7.087 1.00 0.00 C ATOM 359 CH2 TRP A 26 17.424 -1.412 -8.385 1.00 0.00 C ATOM 0 H TRP A 26 12.755 0.384 -5.348 1.00 0.00 H new ATOM 0 HA TRP A 26 14.455 -0.211 -3.206 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.629 2.469 -4.561 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.911 1.350 -4.143 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.036 1.669 -6.744 1.00 0.00 H new ATOM 0 HE1 TRP A 26 13.681 0.416 -8.897 1.00 0.00 H new ATOM 0 HE3 TRP A 26 17.525 -0.244 -5.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.860 -1.109 -9.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 18.847 -1.577 -6.784 1.00 0.00 H new ATOM 0 HH2 TRP A 26 18.024 -2.000 -9.064 1.00 0.00 H new ATOM 370 N PRO A 27 12.580 2.557 -2.625 1.00 0.00 N ATOM 371 CA PRO A 27 12.125 3.430 -1.533 1.00 0.00 C ATOM 372 C PRO A 27 10.928 2.824 -0.766 1.00 0.00 C ATOM 373 O PRO A 27 10.329 1.859 -1.252 1.00 0.00 O ATOM 374 CB PRO A 27 11.696 4.721 -2.262 1.00 0.00 C ATOM 375 CG PRO A 27 11.811 4.444 -3.735 1.00 0.00 C ATOM 376 CD PRO A 27 11.911 2.952 -3.885 1.00 0.00 C ATOM 0 HA PRO A 27 12.900 3.586 -0.783 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.674 4.993 -1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.333 5.558 -1.975 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.944 4.830 -4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.689 4.935 -4.154 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.931 2.486 -3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.493 2.669 -4.762 1.00 0.00 H new ATOM 384 N PRO A 28 10.548 3.363 0.438 1.00 0.00 N ATOM 385 CA PRO A 28 9.406 2.837 1.213 1.00 0.00 C ATOM 386 C PRO A 28 8.056 3.237 0.601 1.00 0.00 C ATOM 387 O PRO A 28 7.745 4.428 0.482 1.00 0.00 O ATOM 388 CB PRO A 28 9.581 3.467 2.609 1.00 0.00 C ATOM 389 CG PRO A 28 10.903 4.165 2.590 1.00 0.00 C ATOM 390 CD PRO A 28 11.181 4.493 1.153 1.00 0.00 C ATOM 0 HA PRO A 28 9.398 1.747 1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.774 4.168 2.824 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.555 2.703 3.386 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.875 5.070 3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.686 3.528 3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.747 5.450 0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.250 4.554 0.950 1.00 0.00 H new ATOM 398 N ARG A 29 7.265 2.225 0.203 1.00 0.00 N ATOM 399 CA ARG A 29 5.949 2.448 -0.417 1.00 0.00 C ATOM 400 C ARG A 29 4.936 1.376 0.006 1.00 0.00 C ATOM 401 O ARG A 29 5.252 0.183 0.006 1.00 0.00 O ATOM 402 CB ARG A 29 6.079 2.456 -1.947 1.00 0.00 C ATOM 403 CG ARG A 29 6.741 3.710 -2.504 1.00 0.00 C ATOM 404 CD ARG A 29 7.098 3.549 -3.973 1.00 0.00 C ATOM 405 NE ARG A 29 7.731 4.754 -4.519 1.00 0.00 N ATOM 406 CZ ARG A 29 8.064 4.924 -5.808 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.834 3.973 -6.711 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.633 6.060 -6.192 1.00 0.00 N ATOM 0 H ARG A 29 7.517 1.241 0.301 1.00 0.00 H new ATOM 0 HA ARG A 29 5.584 3.416 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.655 1.584 -2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.087 2.355 -2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.070 4.561 -2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.642 3.931 -1.932 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.771 2.700 -4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.197 3.323 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 29 7.933 5.517 -3.873 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.397 3.096 -6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.095 4.122 -7.686 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.814 6.796 -5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.889 6.197 -7.170 1.00 0.00 H new ATOM 422 N TYR A 30 3.715 1.821 0.363 1.00 0.00 N ATOM 423 CA TYR A 30 2.613 0.925 0.774 1.00 0.00 C ATOM 424 C TYR A 30 2.050 0.164 -0.439 1.00 0.00 C ATOM 425 O TYR A 30 2.315 0.544 -1.584 1.00 0.00 O ATOM 426 CB TYR A 30 1.484 1.739 1.419 1.00 0.00 C ATOM 427 CG TYR A 30 1.746 2.171 2.843 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.352 1.376 3.910 1.00 0.00 C ATOM 429 CD2 TYR A 30 2.371 3.380 3.122 1.00 0.00 C ATOM 430 CE1 TYR A 30 1.574 1.769 5.215 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.599 3.780 4.426 1.00 0.00 C ATOM 432 CZ TYR A 30 2.199 2.972 5.467 1.00 0.00 C ATOM 433 OH TYR A 30 2.424 3.367 6.766 1.00 0.00 O ATOM 0 H TYR A 30 3.464 2.810 0.375 1.00 0.00 H new ATOM 0 HA TYR A 30 3.010 0.209 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.303 2.627 0.813 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.570 1.146 1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.863 0.433 3.716 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.684 4.017 2.308 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.260 1.138 6.033 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.088 4.722 4.627 1.00 0.00 H new ATOM 0 HH TYR A 30 2.874 4.237 6.770 1.00 0.00 H new ATOM 443 N VAL A 31 1.271 -0.905 -0.187 1.00 0.00 N ATOM 444 CA VAL A 31 0.678 -1.696 -1.275 1.00 0.00 C ATOM 445 C VAL A 31 -0.721 -2.179 -0.912 1.00 0.00 C ATOM 446 O VAL A 31 -0.966 -2.607 0.220 1.00 0.00 O ATOM 447 CB VAL A 31 1.530 -2.935 -1.683 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.907 -2.855 -3.155 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.783 -3.097 -0.827 1.00 0.00 C ATOM 0 H VAL A 31 1.041 -1.236 0.750 1.00 0.00 H new ATOM 0 HA VAL A 31 0.640 -1.015 -2.125 1.00 0.00 H new ATOM 0 HB VAL A 31 0.910 -3.815 -1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.502 -3.727 -3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.002 -2.831 -3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.488 -1.950 -3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.337 -3.976 -1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.411 -2.212 -0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.497 -3.219 0.218 1.00 0.00 H new ATOM 459 N CYS A 32 -1.633 -2.099 -1.887 1.00 0.00 N ATOM 460 CA CYS A 32 -3.017 -2.536 -1.708 1.00 0.00 C ATOM 461 C CYS A 32 -3.293 -3.767 -2.572 1.00 0.00 C ATOM 462 O CYS A 32 -3.138 -3.723 -3.798 1.00 0.00 O ATOM 463 CB CYS A 32 -3.990 -1.403 -2.059 1.00 0.00 C ATOM 464 SG CYS A 32 -4.021 -0.039 -0.845 1.00 0.00 S ATOM 0 H CYS A 32 -1.432 -1.731 -2.817 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.167 -2.801 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.723 -0.999 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.994 -1.817 -2.149 1.00 0.00 H new ATOM 469 N SER A 33 -3.696 -4.864 -1.921 1.00 0.00 N ATOM 470 CA SER A 33 -3.981 -6.128 -2.612 1.00 0.00 C ATOM 471 C SER A 33 -5.481 -6.359 -2.812 1.00 0.00 C ATOM 472 O SER A 33 -5.919 -7.481 -3.093 1.00 0.00 O ATOM 473 CB SER A 33 -3.369 -7.285 -1.828 1.00 0.00 C ATOM 474 OG SER A 33 -1.953 -7.232 -1.851 1.00 0.00 O ATOM 0 H SER A 33 -3.833 -4.902 -0.911 1.00 0.00 H new ATOM 0 HA SER A 33 -3.534 -6.072 -3.604 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.719 -7.253 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.706 -8.232 -2.250 1.00 0.00 H new ATOM 0 HG SER A 33 -1.589 -7.984 -1.339 1.00 0.00 H new ATOM 480 N VAL A 34 -6.246 -5.270 -2.684 1.00 0.00 N ATOM 481 CA VAL A 34 -7.726 -5.240 -2.832 1.00 0.00 C ATOM 482 C VAL A 34 -8.447 -6.337 -2.003 1.00 0.00 C ATOM 483 O VAL A 34 -9.192 -5.968 -1.072 1.00 0.00 O ATOM 484 CB VAL A 34 -8.175 -5.242 -4.345 1.00 0.00 C ATOM 485 CG1 VAL A 34 -7.950 -6.580 -5.054 1.00 0.00 C ATOM 486 CG2 VAL A 34 -9.629 -4.798 -4.489 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.257 -7.537 -2.291 1.00 0.00 O ATOM 0 H VAL A 34 -5.853 -4.354 -2.469 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.047 -4.289 -2.407 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.529 -4.519 -4.843 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.283 -6.504 -6.089 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.889 -6.830 -5.031 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.518 -7.360 -4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.910 -4.809 -5.542 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.274 -5.479 -3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.742 -3.788 -4.094 1.00 0.00 H new