USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 7 THR OG1 : rot -35:sc= -0.348! USER MOD Set 1.2: A 27 TYR OH : rot -129:sc= 1.03 USER MOD Single : A 1 ALA N :NH3+ -122:sc= 0.148 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 97:sc= -3.55! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -64:sc= -0.443 USER MOD Single : A 17 SER OG : rot -32:sc= -8.33! USER MOD Single : A 23 SER OG : rot 56:sc= -0.951! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.413 -13.275 5.443 1.00 0.00 N ATOM 2 CA ALA A 1 -1.520 -12.396 4.639 1.00 0.00 C ATOM 3 C ALA A 1 -1.229 -11.119 5.421 1.00 0.00 C ATOM 4 O ALA A 1 -1.696 -10.950 6.547 1.00 0.00 O ATOM 5 CB ALA A 1 -2.204 -12.055 3.313 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.951 -14.195 5.593 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.603 -12.829 6.363 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.310 -13.416 4.935 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.581 -12.911 4.435 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.552 -11.411 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.405 -12.973 2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.143 -11.537 3.510 1.00 0.00 H new ATOM 13 N THR A 2 -0.457 -10.224 4.816 1.00 0.00 N ATOM 14 CA THR A 2 -0.111 -8.966 5.462 1.00 0.00 C ATOM 15 C THR A 2 -0.636 -7.794 4.653 1.00 0.00 C ATOM 16 O THR A 2 -0.124 -7.490 3.577 1.00 0.00 O ATOM 17 CB THR A 2 1.409 -8.849 5.591 1.00 0.00 C ATOM 18 OG1 THR A 2 1.886 -9.838 6.492 1.00 0.00 O ATOM 19 CG2 THR A 2 1.779 -7.459 6.114 1.00 0.00 C ATOM 0 H THR A 2 -0.061 -10.346 3.884 1.00 0.00 H new ATOM 0 HA THR A 2 -0.566 -8.949 6.452 1.00 0.00 H new ATOM 0 HB THR A 2 1.865 -8.998 4.612 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.860 -9.764 6.573 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.862 -7.381 6.204 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.417 -6.701 5.420 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.322 -7.304 7.091 1.00 0.00 H new ATOM 27 N CYS A 3 -1.661 -7.146 5.191 1.00 0.00 N ATOM 28 CA CYS A 3 -2.269 -5.997 4.534 1.00 0.00 C ATOM 29 C CYS A 3 -1.550 -4.708 4.920 1.00 0.00 C ATOM 30 O CYS A 3 -1.243 -4.487 6.092 1.00 0.00 O ATOM 31 CB CYS A 3 -3.736 -5.882 4.949 1.00 0.00 C ATOM 32 SG CYS A 3 -4.649 -7.312 4.335 1.00 0.00 S ATOM 0 H CYS A 3 -2.089 -7.397 6.082 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.191 -6.142 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.814 -5.826 6.035 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.167 -4.964 4.550 1.00 0.00 H new ATOM 37 N TYR A 4 -1.293 -3.858 3.931 1.00 0.00 N ATOM 38 CA TYR A 4 -0.622 -2.587 4.185 1.00 0.00 C ATOM 39 C TYR A 4 -0.779 -1.653 2.989 1.00 0.00 C ATOM 40 O TYR A 4 -0.964 -2.107 1.857 1.00 0.00 O ATOM 41 CB TYR A 4 0.862 -2.829 4.460 1.00 0.00 C ATOM 42 CG TYR A 4 1.506 -3.442 3.241 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.541 -4.834 3.092 1.00 0.00 C ATOM 44 CD2 TYR A 4 2.069 -2.619 2.260 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.140 -5.402 1.962 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.669 -3.186 1.129 1.00 0.00 C ATOM 47 CZ TYR A 4 2.704 -4.578 0.980 1.00 0.00 C ATOM 48 OH TYR A 4 3.296 -5.138 -0.134 1.00 0.00 O ATOM 0 H TYR A 4 -1.536 -4.023 2.954 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.079 -2.120 5.057 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.354 -1.889 4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.981 -3.490 5.318 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.106 -5.469 3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.041 -1.546 2.375 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.167 -6.476 1.847 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.104 -2.550 0.372 1.00 0.00 H new ATOM 0 HH TYR A 4 2.659 -5.137 -0.878 1.00 0.00 H new ATOM 58 N CYS A 5 -0.698 -0.349 3.239 1.00 0.00 N ATOM 59 CA CYS A 5 -0.827 0.623 2.165 1.00 0.00 C ATOM 60 C CYS A 5 0.543 0.947 1.574 1.00 0.00 C ATOM 61 O CYS A 5 1.538 1.018 2.296 1.00 0.00 O ATOM 62 CB CYS A 5 -1.455 1.913 2.692 1.00 0.00 C ATOM 63 SG CYS A 5 -2.821 1.544 3.821 1.00 0.00 S ATOM 0 H CYS A 5 -0.546 0.052 4.164 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.465 0.193 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.700 2.507 3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.818 2.514 1.858 1.00 0.00 H new ATOM 68 N ARG A 6 0.586 1.144 0.260 1.00 0.00 N ATOM 69 CA ARG A 6 1.840 1.459 -0.417 1.00 0.00 C ATOM 70 C ARG A 6 1.638 2.569 -1.448 1.00 0.00 C ATOM 71 O ARG A 6 0.523 2.790 -1.921 1.00 0.00 O ATOM 72 CB ARG A 6 2.392 0.213 -1.117 1.00 0.00 C ATOM 73 CG ARG A 6 1.463 -0.204 -2.259 1.00 0.00 C ATOM 74 CD ARG A 6 2.294 -0.842 -3.368 1.00 0.00 C ATOM 75 NE ARG A 6 3.053 0.179 -4.080 1.00 0.00 N ATOM 76 CZ ARG A 6 4.248 -0.090 -4.596 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.758 -1.285 -4.472 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.911 0.840 -5.229 1.00 0.00 N ATOM 0 H ARG A 6 -0.227 1.092 -0.354 1.00 0.00 H new ATOM 0 HA ARG A 6 2.551 1.800 0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.390 0.417 -1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.489 -0.603 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.714 -0.909 -1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.926 0.663 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.974 -1.581 -2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.642 -1.371 -4.063 1.00 0.00 H new ATOM 0 HE ARG A 6 2.661 1.115 -4.184 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.240 -2.012 -3.979 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.675 -1.492 -4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.512 1.773 -5.328 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.828 0.633 -5.625 1.00 0.00 H new ATOM 92 N THR A 7 2.718 3.257 -1.801 1.00 0.00 N ATOM 93 CA THR A 7 2.635 4.327 -2.787 1.00 0.00 C ATOM 94 C THR A 7 2.754 3.759 -4.201 1.00 0.00 C ATOM 95 O THR A 7 3.781 3.923 -4.860 1.00 0.00 O ATOM 96 CB THR A 7 3.756 5.342 -2.551 1.00 0.00 C ATOM 97 OG1 THR A 7 3.733 5.764 -1.196 1.00 0.00 O ATOM 98 CG2 THR A 7 3.555 6.549 -3.467 1.00 0.00 C ATOM 0 H THR A 7 3.652 3.095 -1.424 1.00 0.00 H new ATOM 0 HA THR A 7 1.669 4.820 -2.682 1.00 0.00 H new ATOM 0 HB THR A 7 4.718 4.879 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.805 5.809 -0.883 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.354 7.271 -3.298 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.574 6.224 -4.507 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.593 7.014 -3.250 1.00 0.00 H new ATOM 106 N GLY A 8 1.697 3.091 -4.660 1.00 0.00 N ATOM 107 CA GLY A 8 1.697 2.503 -5.999 1.00 0.00 C ATOM 108 C GLY A 8 1.182 1.066 -5.965 1.00 0.00 C ATOM 109 O GLY A 8 0.713 0.591 -4.930 1.00 0.00 O ATOM 0 H GLY A 8 0.837 2.944 -4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.073 3.101 -6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.707 2.522 -6.408 1.00 0.00 H new ATOM 113 N ARG A 9 1.274 0.378 -7.100 1.00 0.00 N ATOM 114 CA ARG A 9 0.817 -1.001 -7.189 1.00 0.00 C ATOM 115 C ARG A 9 1.728 -1.915 -6.376 1.00 0.00 C ATOM 116 O ARG A 9 2.888 -1.587 -6.123 1.00 0.00 O ATOM 117 CB ARG A 9 0.815 -1.445 -8.650 1.00 0.00 C ATOM 118 CG ARG A 9 0.013 -2.733 -8.790 1.00 0.00 C ATOM 119 CD ARG A 9 -1.463 -2.398 -9.012 1.00 0.00 C ATOM 120 NE ARG A 9 -2.224 -3.614 -9.279 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.693 -4.366 -8.288 1.00 0.00 C ATOM 122 NH1 ARG A 9 -2.474 -4.025 -7.047 1.00 0.00 N ATOM 123 NH2 ARG A 9 -3.373 -5.448 -8.556 1.00 0.00 N ATOM 0 H ARG A 9 1.660 0.753 -7.966 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.194 -1.065 -6.786 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.383 -0.665 -9.277 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.837 -1.601 -8.995 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.393 -3.320 -9.626 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.127 -3.343 -7.894 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.865 -1.895 -8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.564 -1.707 -9.849 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.400 -3.892 -10.244 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.942 -3.180 -6.836 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.835 -4.603 -6.288 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.544 -5.716 -9.525 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.733 -6.025 -7.796 1.00 0.00 H new ATOM 137 N CYS A 10 1.193 -3.055 -5.959 1.00 0.00 N ATOM 138 CA CYS A 10 1.958 -4.009 -5.165 1.00 0.00 C ATOM 139 C CYS A 10 2.377 -5.199 -6.023 1.00 0.00 C ATOM 140 O CYS A 10 2.280 -5.157 -7.249 1.00 0.00 O ATOM 141 CB CYS A 10 1.112 -4.498 -3.990 1.00 0.00 C ATOM 142 SG CYS A 10 1.254 -3.338 -2.604 1.00 0.00 S ATOM 0 H CYS A 10 0.234 -3.342 -6.157 1.00 0.00 H new ATOM 0 HA CYS A 10 2.853 -3.513 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.069 -4.589 -4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.442 -5.490 -3.681 1.00 0.00 H new ATOM 147 N ALA A 11 2.848 -6.256 -5.371 1.00 0.00 N ATOM 148 CA ALA A 11 3.284 -7.448 -6.089 1.00 0.00 C ATOM 149 C ALA A 11 2.089 -8.311 -6.476 1.00 0.00 C ATOM 150 O ALA A 11 1.007 -8.185 -5.902 1.00 0.00 O ATOM 151 CB ALA A 11 4.250 -8.256 -5.221 1.00 0.00 C ATOM 0 H ALA A 11 2.937 -6.313 -4.356 1.00 0.00 H new ATOM 0 HA ALA A 11 3.794 -7.135 -7.000 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.571 -9.145 -5.764 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.120 -7.645 -4.979 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.749 -8.555 -4.300 1.00 0.00 H new ATOM 157 N THR A 12 2.292 -9.192 -7.449 1.00 0.00 N ATOM 158 CA THR A 12 1.228 -10.075 -7.905 1.00 0.00 C ATOM 159 C THR A 12 0.754 -10.977 -6.774 1.00 0.00 C ATOM 160 O THR A 12 -0.445 -11.193 -6.595 1.00 0.00 O ATOM 161 CB THR A 12 1.721 -10.926 -9.074 1.00 0.00 C ATOM 162 OG1 THR A 12 1.729 -10.144 -10.262 1.00 0.00 O ATOM 163 CG2 THR A 12 0.801 -12.131 -9.248 1.00 0.00 C ATOM 0 H THR A 12 3.181 -9.313 -7.935 1.00 0.00 H new ATOM 0 HA THR A 12 0.389 -9.461 -8.234 1.00 0.00 H new ATOM 0 HB THR A 12 2.734 -11.275 -8.871 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.047 -10.690 -11.011 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.152 -12.739 -10.082 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.807 -12.728 -8.336 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.214 -11.788 -9.451 1.00 0.00 H new ATOM 171 N ARG A 13 1.704 -11.504 -6.015 1.00 0.00 N ATOM 172 CA ARG A 13 1.380 -12.387 -4.904 1.00 0.00 C ATOM 173 C ARG A 13 0.470 -11.676 -3.909 1.00 0.00 C ATOM 174 O ARG A 13 -0.335 -12.310 -3.225 1.00 0.00 O ATOM 175 CB ARG A 13 2.668 -12.823 -4.209 1.00 0.00 C ATOM 176 CG ARG A 13 3.537 -13.599 -5.201 1.00 0.00 C ATOM 177 CD ARG A 13 4.930 -12.975 -5.248 1.00 0.00 C ATOM 178 NE ARG A 13 5.886 -13.907 -5.835 1.00 0.00 N ATOM 179 CZ ARG A 13 6.096 -13.941 -7.147 1.00 0.00 C ATOM 180 NH1 ARG A 13 5.441 -13.131 -7.933 1.00 0.00 N ATOM 181 NH2 ARG A 13 6.958 -14.782 -7.648 1.00 0.00 N ATOM 0 H ARG A 13 2.701 -11.336 -6.147 1.00 0.00 H new ATOM 0 HA ARG A 13 0.858 -13.264 -5.288 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.208 -11.952 -3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.436 -13.446 -3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.605 -14.645 -4.902 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.084 -13.579 -6.192 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.904 -12.055 -5.832 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.248 -12.704 -4.241 1.00 0.00 H new ATOM 0 HE ARG A 13 6.402 -14.544 -5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.768 -12.472 -7.540 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.602 -13.157 -8.940 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.471 -15.414 -7.033 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.119 -14.808 -8.655 1.00 0.00 H new ATOM 195 N GLU A 14 0.607 -10.355 -3.827 1.00 0.00 N ATOM 196 CA GLU A 14 -0.206 -9.568 -2.906 1.00 0.00 C ATOM 197 C GLU A 14 -1.644 -9.466 -3.404 1.00 0.00 C ATOM 198 O GLU A 14 -1.941 -9.813 -4.547 1.00 0.00 O ATOM 199 CB GLU A 14 0.384 -8.165 -2.749 1.00 0.00 C ATOM 200 CG GLU A 14 1.898 -8.217 -2.941 1.00 0.00 C ATOM 201 CD GLU A 14 2.558 -7.065 -2.192 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.836 -6.280 -1.603 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.775 -6.985 -2.218 1.00 0.00 O ATOM 0 H GLU A 14 1.268 -9.811 -4.382 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.206 -10.071 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.062 -7.489 -3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.147 -7.769 -1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.287 -9.168 -2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.141 -8.158 -4.002 1.00 0.00 H new ATOM 210 N SER A 15 -2.532 -8.993 -2.535 1.00 0.00 N ATOM 211 CA SER A 15 -3.936 -8.857 -2.897 1.00 0.00 C ATOM 212 C SER A 15 -4.469 -7.499 -2.499 1.00 0.00 C ATOM 213 O SER A 15 -4.297 -7.060 -1.363 1.00 0.00 O ATOM 214 CB SER A 15 -4.757 -9.929 -2.207 1.00 0.00 C ATOM 215 OG SER A 15 -4.349 -10.039 -0.851 1.00 0.00 O ATOM 0 H SER A 15 -2.306 -8.700 -1.584 1.00 0.00 H new ATOM 0 HA SER A 15 -4.015 -8.966 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.817 -9.681 -2.260 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.628 -10.884 -2.715 1.00 0.00 H new ATOM 0 HG SER A 15 -3.416 -10.338 -0.813 1.00 0.00 H new ATOM 221 N LEU A 16 -5.129 -6.845 -3.442 1.00 0.00 N ATOM 222 CA LEU A 16 -5.690 -5.522 -3.192 1.00 0.00 C ATOM 223 C LEU A 16 -6.984 -5.624 -2.393 1.00 0.00 C ATOM 224 O LEU A 16 -7.996 -6.119 -2.888 1.00 0.00 O ATOM 225 CB LEU A 16 -5.961 -4.801 -4.516 1.00 0.00 C ATOM 226 CG LEU A 16 -5.334 -3.403 -4.480 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.923 -2.600 -3.316 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.820 -3.528 -4.297 1.00 0.00 C ATOM 0 H LEU A 16 -5.290 -7.204 -4.383 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.964 -4.952 -2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.547 -5.375 -5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.035 -4.724 -4.686 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.548 -2.889 -5.417 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.474 -1.607 -3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.001 -2.508 -3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.714 -3.113 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.373 -2.534 -4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.608 -4.045 -3.361 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.399 -4.094 -5.128 1.00 0.00 H new ATOM 240 N SER A 17 -6.938 -5.152 -1.153 1.00 0.00 N ATOM 241 CA SER A 17 -8.109 -5.193 -0.285 1.00 0.00 C ATOM 242 C SER A 17 -8.925 -3.911 -0.410 1.00 0.00 C ATOM 243 O SER A 17 -10.114 -3.888 -0.091 1.00 0.00 O ATOM 244 CB SER A 17 -7.667 -5.369 1.165 1.00 0.00 C ATOM 245 OG SER A 17 -7.181 -4.129 1.657 1.00 0.00 O ATOM 0 H SER A 17 -6.108 -4.739 -0.728 1.00 0.00 H new ATOM 0 HA SER A 17 -8.731 -6.034 -0.590 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.503 -5.713 1.774 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.890 -6.130 1.231 1.00 0.00 H new ATOM 0 HG SER A 17 -6.764 -3.628 0.925 1.00 0.00 H new ATOM 251 N GLY A 18 -8.277 -2.842 -0.858 1.00 0.00 N ATOM 252 CA GLY A 18 -8.953 -1.558 -1.003 1.00 0.00 C ATOM 253 C GLY A 18 -7.949 -0.443 -1.278 1.00 0.00 C ATOM 254 O GLY A 18 -6.744 -0.683 -1.355 1.00 0.00 O ATOM 0 H GLY A 18 -7.293 -2.838 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.675 -1.612 -1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.513 -1.333 -0.096 1.00 0.00 H new ATOM 258 N VAL A 19 -8.453 0.778 -1.422 1.00 0.00 N ATOM 259 CA VAL A 19 -7.588 1.923 -1.685 1.00 0.00 C ATOM 260 C VAL A 19 -7.269 2.655 -0.383 1.00 0.00 C ATOM 261 O VAL A 19 -8.172 3.037 0.362 1.00 0.00 O ATOM 262 CB VAL A 19 -8.275 2.884 -2.656 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.395 3.629 -1.927 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.256 3.894 -3.187 1.00 0.00 C ATOM 0 H VAL A 19 -9.447 1.000 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.659 1.563 -2.128 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.693 2.319 -3.489 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.886 4.315 -2.618 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.123 2.911 -1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.975 4.193 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.748 4.578 -3.879 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.836 4.459 -2.355 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.457 3.366 -3.706 1.00 0.00 H new ATOM 274 N CYS A 20 -5.982 2.840 -0.120 1.00 0.00 N ATOM 275 CA CYS A 20 -5.539 3.523 1.091 1.00 0.00 C ATOM 276 C CYS A 20 -5.388 5.020 0.834 1.00 0.00 C ATOM 277 O CYS A 20 -5.425 5.471 -0.311 1.00 0.00 O ATOM 278 CB CYS A 20 -4.195 2.949 1.538 1.00 0.00 C ATOM 279 SG CYS A 20 -4.445 1.516 2.616 1.00 0.00 S ATOM 0 H CYS A 20 -5.225 2.527 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.285 3.371 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.609 2.658 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.624 3.713 2.065 1.00 0.00 H new ATOM 284 N GLU A 21 -5.212 5.782 1.906 1.00 0.00 N ATOM 285 CA GLU A 21 -5.045 7.228 1.791 1.00 0.00 C ATOM 286 C GLU A 21 -4.021 7.718 2.812 1.00 0.00 C ATOM 287 O GLU A 21 -4.262 7.667 4.017 1.00 0.00 O ATOM 288 CB GLU A 21 -6.385 7.930 2.022 1.00 0.00 C ATOM 289 CG GLU A 21 -6.211 9.435 1.822 1.00 0.00 C ATOM 290 CD GLU A 21 -7.540 10.149 2.044 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.889 10.371 3.191 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.190 10.468 1.060 1.00 0.00 O ATOM 0 H GLU A 21 -5.181 5.426 2.862 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.689 7.463 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.134 7.544 1.330 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.746 7.725 3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.463 9.818 2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.845 9.636 0.815 1.00 0.00 H new ATOM 299 N ILE A 22 -2.875 8.179 2.322 1.00 0.00 N ATOM 300 CA ILE A 22 -1.817 8.655 3.207 1.00 0.00 C ATOM 301 C ILE A 22 -1.350 10.046 2.789 1.00 0.00 C ATOM 302 O ILE A 22 -1.150 10.315 1.605 1.00 0.00 O ATOM 303 CB ILE A 22 -0.637 7.684 3.166 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.087 6.304 3.664 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.480 8.210 4.071 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.122 5.233 3.154 1.00 0.00 C ATOM 0 H ILE A 22 -2.656 8.233 1.327 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.212 8.711 4.222 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.273 7.598 2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.117 6.292 4.754 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.098 6.092 3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.324 7.521 4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.801 9.191 3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.111 8.294 5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.444 4.254 3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.115 5.239 2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.882 5.441 3.525 1.00 0.00 H new ATOM 318 N SER A 23 -1.178 10.930 3.764 1.00 0.00 N ATOM 319 CA SER A 23 -0.729 12.289 3.475 1.00 0.00 C ATOM 320 C SER A 23 -1.633 12.945 2.438 1.00 0.00 C ATOM 321 O SER A 23 -1.172 13.704 1.586 1.00 0.00 O ATOM 322 CB SER A 23 0.706 12.259 2.953 1.00 0.00 C ATOM 323 OG SER A 23 0.928 11.039 2.259 1.00 0.00 O ATOM 0 H SER A 23 -1.340 10.735 4.752 1.00 0.00 H new ATOM 0 HA SER A 23 -0.773 12.870 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.881 13.105 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.408 12.353 3.781 1.00 0.00 H new ATOM 0 HG SER A 23 0.264 10.943 1.545 1.00 0.00 H new ATOM 329 N GLY A 24 -2.924 12.646 2.517 1.00 0.00 N ATOM 330 CA GLY A 24 -3.890 13.210 1.581 1.00 0.00 C ATOM 331 C GLY A 24 -3.778 12.543 0.216 1.00 0.00 C ATOM 332 O GLY A 24 -4.638 12.721 -0.647 1.00 0.00 O ATOM 0 H GLY A 24 -3.325 12.020 3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.899 13.080 1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.722 14.282 1.481 1.00 0.00 H new ATOM 336 N ARG A 25 -2.714 11.771 0.030 1.00 0.00 N ATOM 337 CA ARG A 25 -2.495 11.077 -1.232 1.00 0.00 C ATOM 338 C ARG A 25 -3.205 9.730 -1.232 1.00 0.00 C ATOM 339 O ARG A 25 -3.515 9.180 -0.175 1.00 0.00 O ATOM 340 CB ARG A 25 -0.998 10.882 -1.475 1.00 0.00 C ATOM 341 CG ARG A 25 -0.789 9.999 -2.708 1.00 0.00 C ATOM 342 CD ARG A 25 0.709 9.863 -2.996 1.00 0.00 C ATOM 343 NE ARG A 25 0.927 8.975 -4.134 1.00 0.00 N ATOM 344 CZ ARG A 25 0.975 9.446 -5.376 1.00 0.00 C ATOM 345 NH1 ARG A 25 0.833 10.725 -5.595 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.170 8.630 -6.374 1.00 0.00 N ATOM 0 H ARG A 25 -1.993 11.611 0.733 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.907 11.686 -2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.514 11.848 -1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.535 10.421 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.228 9.015 -2.542 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.297 10.433 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.137 10.844 -3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.221 9.472 -2.117 1.00 0.00 H new ATOM 0 HE ARG A 25 1.045 7.975 -3.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.685 11.363 -4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.870 11.086 -6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.285 7.631 -6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.207 8.990 -7.328 1.00 0.00 H new ATOM 360 N LEU A 26 -3.470 9.206 -2.423 1.00 0.00 N ATOM 361 CA LEU A 26 -4.157 7.927 -2.543 1.00 0.00 C ATOM 362 C LEU A 26 -3.152 6.777 -2.524 1.00 0.00 C ATOM 363 O LEU A 26 -2.211 6.748 -3.316 1.00 0.00 O ATOM 364 CB LEU A 26 -4.953 7.888 -3.850 1.00 0.00 C ATOM 365 CG LEU A 26 -5.931 6.711 -3.820 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.090 7.035 -2.871 1.00 0.00 C ATOM 367 CD2 LEU A 26 -6.478 6.465 -5.229 1.00 0.00 C ATOM 0 H LEU A 26 -3.222 9.642 -3.311 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.836 7.816 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.497 8.823 -3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.275 7.789 -4.698 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.414 5.817 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.787 6.197 -2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.701 7.210 -1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.607 7.929 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.174 5.627 -5.208 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.996 7.358 -5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.654 6.235 -5.904 1.00 0.00 H new ATOM 379 N TYR A 27 -3.369 5.836 -1.613 1.00 0.00 N ATOM 380 CA TYR A 27 -2.492 4.676 -1.484 1.00 0.00 C ATOM 381 C TYR A 27 -3.253 3.393 -1.795 1.00 0.00 C ATOM 382 O TYR A 27 -4.480 3.357 -1.733 1.00 0.00 O ATOM 383 CB TYR A 27 -1.928 4.597 -0.073 1.00 0.00 C ATOM 384 CG TYR A 27 -0.650 5.394 0.008 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.664 6.777 -0.197 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.556 4.740 0.282 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.529 7.505 -0.124 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.748 5.466 0.353 1.00 0.00 C ATOM 389 CZ TYR A 27 1.733 6.850 0.151 1.00 0.00 C ATOM 390 OH TYR A 27 2.909 7.569 0.216 1.00 0.00 O ATOM 0 H TYR A 27 -4.145 5.853 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.674 4.787 -2.196 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.655 4.983 0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.738 3.558 0.195 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.594 7.283 -0.411 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.566 3.672 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.519 8.574 -0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.678 4.960 0.563 1.00 0.00 H new ATOM 0 HH TYR A 27 3.584 7.144 -0.354 1.00 0.00 H new ATOM 400 N ARG A 28 -2.515 2.337 -2.126 1.00 0.00 N ATOM 401 CA ARG A 28 -3.131 1.053 -2.435 1.00 0.00 C ATOM 402 C ARG A 28 -2.888 0.058 -1.304 1.00 0.00 C ATOM 403 O ARG A 28 -1.777 -0.041 -0.785 1.00 0.00 O ATOM 404 CB ARG A 28 -2.560 0.497 -3.743 1.00 0.00 C ATOM 405 CG ARG A 28 -3.065 1.335 -4.919 1.00 0.00 C ATOM 406 CD ARG A 28 -2.475 0.794 -6.223 1.00 0.00 C ATOM 407 NE ARG A 28 -2.945 1.586 -7.354 1.00 0.00 N ATOM 408 CZ ARG A 28 -2.557 1.309 -8.594 1.00 0.00 C ATOM 409 NH1 ARG A 28 -1.749 0.309 -8.816 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.986 2.034 -9.590 1.00 0.00 N ATOM 0 H ARG A 28 -1.497 2.346 -2.187 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.205 1.204 -2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.471 0.514 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.859 -0.543 -3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.154 1.304 -4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.780 2.379 -4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.386 0.822 -6.177 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.762 -0.249 -6.356 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.582 2.365 -7.190 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.416 -0.260 -8.038 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.451 0.096 -9.768 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.620 2.814 -9.417 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.688 1.821 -10.542 1.00 0.00 H new ATOM 424 N LEU A 29 -3.932 -0.675 -0.925 1.00 0.00 N ATOM 425 CA LEU A 29 -3.812 -1.656 0.149 1.00 0.00 C ATOM 426 C LEU A 29 -3.690 -3.061 -0.421 1.00 0.00 C ATOM 427 O LEU A 29 -4.663 -3.619 -0.925 1.00 0.00 O ATOM 428 CB LEU A 29 -5.041 -1.587 1.057 1.00 0.00 C ATOM 429 CG LEU A 29 -4.934 -2.644 2.160 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.624 -2.451 2.927 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.111 -2.482 3.124 1.00 0.00 C ATOM 0 H LEU A 29 -4.861 -0.609 -1.341 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.915 -1.426 0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.122 -0.594 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.946 -1.750 0.472 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.952 -3.639 1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.548 -3.203 3.712 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.783 -2.555 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.607 -1.457 3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.041 -3.232 3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.084 -1.486 3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.047 -2.613 2.581 1.00 0.00 H new ATOM 443 N CYS A 30 -2.496 -3.635 -0.328 1.00 0.00 N ATOM 444 CA CYS A 30 -2.275 -4.986 -0.836 1.00 0.00 C ATOM 445 C CYS A 30 -1.991 -5.945 0.317 1.00 0.00 C ATOM 446 O CYS A 30 -1.388 -5.556 1.316 1.00 0.00 O ATOM 447 CB CYS A 30 -1.110 -5.000 -1.825 1.00 0.00 C ATOM 448 SG CYS A 30 0.370 -4.300 -1.063 1.00 0.00 S ATOM 0 H CYS A 30 -1.676 -3.194 0.088 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.178 -5.312 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.912 -6.022 -2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.373 -4.429 -2.715 1.00 0.00 H new ATOM 453 N CYS A 31 -2.432 -7.198 0.193 1.00 0.00 N ATOM 454 CA CYS A 31 -2.204 -8.159 1.257 1.00 0.00 C ATOM 455 C CYS A 31 -1.456 -9.371 0.724 1.00 0.00 C ATOM 456 O CYS A 31 -1.734 -9.849 -0.377 1.00 0.00 O ATOM 457 CB CYS A 31 -3.540 -8.594 1.851 1.00 0.00 C ATOM 458 SG CYS A 31 -4.494 -7.143 2.335 1.00 0.00 S ATOM 0 H CYS A 31 -2.937 -7.559 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.599 -7.689 2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.099 -9.181 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.372 -9.236 2.716 1.00 0.00 H new ATOM 463 N ARG A 32 -0.503 -9.864 1.507 1.00 0.00 N ATOM 464 CA ARG A 32 0.281 -11.022 1.090 1.00 0.00 C ATOM 465 C ARG A 32 0.630 -11.904 2.284 1.00 0.00 C ATOM 466 O ARG A 32 1.065 -11.367 3.288 1.00 0.00 O ATOM 467 CB ARG A 32 1.558 -10.546 0.405 1.00 0.00 C ATOM 468 CG ARG A 32 2.419 -9.789 1.409 1.00 0.00 C ATOM 469 CD ARG A 32 3.361 -8.862 0.649 1.00 0.00 C ATOM 470 NE ARG A 32 4.297 -8.229 1.572 1.00 0.00 N ATOM 471 CZ ARG A 32 5.040 -7.190 1.199 1.00 0.00 C ATOM 472 NH1 ARG A 32 4.944 -6.716 -0.013 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.871 -6.648 2.047 1.00 0.00 N ATOM 474 OXT ARG A 32 0.456 -13.108 2.177 1.00 0.00 O ATOM 0 H ARG A 32 -0.256 -9.487 2.422 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.313 -11.614 0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.109 -11.398 0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.312 -9.902 -0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.789 -9.213 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.990 -10.489 2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.909 -9.427 -0.106 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.787 -8.100 0.122 1.00 0.00 H new ATOM 0 HE ARG A 32 4.384 -8.590 2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.298 -7.142 -0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.515 -5.919 -0.296 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.950 -7.021 2.993 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.442 -5.852 1.764 1.00 0.00 H new TER 488 ARG A 32