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 Single : A 1 ALA N :NH3+ -122:sc= 0.137 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 97:sc= 0.38! USER MOD Single : A 7 THR OG1 : rot -72:sc= -0.779 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -62:sc= -0.479 USER MOD Single : A 17 SER OG : rot -28:sc= -9.18! USER MOD Single : A 23 SER OG : rot 55:sc= -0.529! USER MOD Single : A 27 TYR OH : rot 180:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.609 -13.264 5.672 1.00 0.00 N ATOM 2 CA ALA A 1 -1.736 -12.393 4.836 1.00 0.00 C ATOM 3 C ALA A 1 -1.432 -11.102 5.592 1.00 0.00 C ATOM 4 O ALA A 1 -1.871 -10.922 6.727 1.00 0.00 O ATOM 5 CB ALA A 1 -2.449 -12.072 3.521 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.141 -14.180 5.825 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.781 -12.805 6.589 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.516 -13.416 5.186 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.801 -12.909 4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.812 -11.435 2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.659 -12.998 2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.385 -11.554 3.731 1.00 0.00 H new ATOM 13 N THR A 2 -0.680 -10.208 4.956 1.00 0.00 N ATOM 14 CA THR A 2 -0.327 -8.940 5.580 1.00 0.00 C ATOM 15 C THR A 2 -0.785 -7.776 4.717 1.00 0.00 C ATOM 16 O THR A 2 -0.209 -7.503 3.664 1.00 0.00 O ATOM 17 CB THR A 2 1.189 -8.864 5.776 1.00 0.00 C ATOM 18 OG1 THR A 2 1.591 -9.809 6.760 1.00 0.00 O ATOM 19 CG2 THR A 2 1.581 -7.457 6.225 1.00 0.00 C ATOM 0 H THR A 2 -0.306 -10.338 4.016 1.00 0.00 H new ATOM 0 HA THR A 2 -0.825 -8.879 6.548 1.00 0.00 H new ATOM 0 HB THR A 2 1.685 -9.091 4.833 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.562 -9.760 6.883 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.661 -7.407 6.363 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.279 -6.735 5.466 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.083 -7.224 7.166 1.00 0.00 H new ATOM 27 N CYS A 3 -1.824 -7.091 5.173 1.00 0.00 N ATOM 28 CA CYS A 3 -2.357 -5.952 4.441 1.00 0.00 C ATOM 29 C CYS A 3 -1.634 -4.668 4.840 1.00 0.00 C ATOM 30 O CYS A 3 -1.409 -4.409 6.023 1.00 0.00 O ATOM 31 CB CYS A 3 -3.849 -5.804 4.737 1.00 0.00 C ATOM 32 SG CYS A 3 -4.728 -7.270 4.154 1.00 0.00 S ATOM 0 H CYS A 3 -2.313 -7.303 6.043 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.205 -6.125 3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.007 -5.674 5.808 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.241 -4.913 4.247 1.00 0.00 H new ATOM 37 N TYR A 4 -1.284 -3.859 3.844 1.00 0.00 N ATOM 38 CA TYR A 4 -0.599 -2.596 4.101 1.00 0.00 C ATOM 39 C TYR A 4 -0.739 -1.657 2.907 1.00 0.00 C ATOM 40 O TYR A 4 -0.909 -2.103 1.769 1.00 0.00 O ATOM 41 CB TYR A 4 0.881 -2.856 4.380 1.00 0.00 C ATOM 42 CG TYR A 4 1.526 -3.456 3.154 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.534 -4.844 2.976 1.00 0.00 C ATOM 44 CD2 TYR A 4 2.118 -2.623 2.198 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.135 -5.400 1.840 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.718 -3.179 1.062 1.00 0.00 C ATOM 47 CZ TYR A 4 2.727 -4.567 0.882 1.00 0.00 C ATOM 48 OH TYR A 4 3.318 -5.115 -0.237 1.00 0.00 O ATOM 0 H TYR A 4 -1.462 -4.053 2.859 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.056 -2.125 4.972 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.381 -1.925 4.648 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.989 -3.532 5.228 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.077 -5.486 3.714 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.112 -1.552 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.142 -6.471 1.702 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.174 -2.536 0.324 1.00 0.00 H new ATOM 0 HH TYR A 4 2.684 -5.097 -0.984 1.00 0.00 H new ATOM 58 N CYS A 5 -0.661 -0.355 3.167 1.00 0.00 N ATOM 59 CA CYS A 5 -0.779 0.627 2.104 1.00 0.00 C ATOM 60 C CYS A 5 0.590 0.947 1.510 1.00 0.00 C ATOM 61 O CYS A 5 1.586 1.019 2.230 1.00 0.00 O ATOM 62 CB CYS A 5 -1.401 1.907 2.653 1.00 0.00 C ATOM 63 SG CYS A 5 -2.728 1.503 3.819 1.00 0.00 S ATOM 0 H CYS A 5 -0.518 0.038 4.097 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.414 0.212 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.639 2.507 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.796 2.509 1.835 1.00 0.00 H new ATOM 68 N ARG A 6 0.630 1.143 0.196 1.00 0.00 N ATOM 69 CA ARG A 6 1.881 1.458 -0.481 1.00 0.00 C ATOM 70 C ARG A 6 1.671 2.565 -1.512 1.00 0.00 C ATOM 71 O ARG A 6 0.558 2.771 -1.997 1.00 0.00 O ATOM 72 CB ARG A 6 2.429 0.211 -1.176 1.00 0.00 C ATOM 73 CG ARG A 6 1.445 -0.261 -2.246 1.00 0.00 C ATOM 74 CD ARG A 6 2.219 -0.859 -3.418 1.00 0.00 C ATOM 75 NE ARG A 6 3.276 -1.739 -2.934 1.00 0.00 N ATOM 76 CZ ARG A 6 4.442 -1.826 -3.567 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.656 -1.122 -4.643 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.372 -2.621 -3.112 1.00 0.00 N ATOM 0 H ARG A 6 -0.184 1.090 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 6 2.597 1.802 0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.395 0.432 -1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.593 -0.581 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.765 -1.003 -1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.834 0.574 -2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.540 -1.416 -4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.650 -0.061 -4.022 1.00 0.00 H new ATOM 0 HE ARG A 6 3.118 -2.298 -2.095 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.928 -0.503 -5.001 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.551 -1.190 -5.127 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.204 -3.174 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.267 -2.689 -3.597 1.00 0.00 H new ATOM 92 N THR A 7 2.745 3.271 -1.845 1.00 0.00 N ATOM 93 CA THR A 7 2.664 4.350 -2.821 1.00 0.00 C ATOM 94 C THR A 7 2.762 3.797 -4.241 1.00 0.00 C ATOM 95 O THR A 7 3.735 4.051 -4.950 1.00 0.00 O ATOM 96 CB THR A 7 3.795 5.355 -2.585 1.00 0.00 C ATOM 97 OG1 THR A 7 3.764 6.347 -3.600 1.00 0.00 O ATOM 98 CG2 THR A 7 5.140 4.628 -2.615 1.00 0.00 C ATOM 0 H THR A 7 3.676 3.117 -1.457 1.00 0.00 H new ATOM 0 HA THR A 7 1.703 4.850 -2.702 1.00 0.00 H new ATOM 0 HB THR A 7 3.665 5.829 -1.612 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.075 5.960 -4.445 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.944 5.344 -2.447 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.161 3.869 -1.833 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.275 4.152 -3.586 1.00 0.00 H new ATOM 106 N GLY A 8 1.748 3.038 -4.645 1.00 0.00 N ATOM 107 CA GLY A 8 1.729 2.454 -5.982 1.00 0.00 C ATOM 108 C GLY A 8 1.212 1.019 -5.941 1.00 0.00 C ATOM 109 O GLY A 8 0.721 0.557 -4.911 1.00 0.00 O ATOM 0 H GLY A 8 0.935 2.814 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.097 3.054 -6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.733 2.471 -6.405 1.00 0.00 H new ATOM 113 N ARG A 9 1.327 0.317 -7.067 1.00 0.00 N ATOM 114 CA ARG A 9 0.874 -1.063 -7.149 1.00 0.00 C ATOM 115 C ARG A 9 1.804 -1.980 -6.365 1.00 0.00 C ATOM 116 O ARG A 9 2.964 -1.646 -6.124 1.00 0.00 O ATOM 117 CB ARG A 9 0.818 -1.508 -8.608 1.00 0.00 C ATOM 118 CG ARG A 9 0.525 -3.004 -8.666 1.00 0.00 C ATOM 119 CD ARG A 9 -0.133 -3.342 -10.003 1.00 0.00 C ATOM 120 NE ARG A 9 0.674 -2.843 -11.110 1.00 0.00 N ATOM 121 CZ ARG A 9 0.108 -2.339 -12.202 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.194 -2.284 -12.301 1.00 0.00 N ATOM 123 NH2 ARG A 9 0.851 -1.898 -13.180 1.00 0.00 N ATOM 0 H ARG A 9 1.729 0.683 -7.930 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.124 -1.125 -6.715 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.045 -0.953 -9.140 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.765 -1.291 -9.103 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.448 -3.571 -8.549 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.131 -3.289 -7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.255 -4.421 -10.092 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.130 -2.904 -10.045 1.00 0.00 H new ATOM 0 HE ARG A 9 1.691 -2.881 -11.045 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.778 -2.628 -11.539 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.626 -1.897 -13.140 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.868 -1.940 -13.107 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.415 -1.512 -14.017 1.00 0.00 H new ATOM 137 N CYS A 10 1.284 -3.132 -5.961 1.00 0.00 N ATOM 138 CA CYS A 10 2.075 -4.089 -5.196 1.00 0.00 C ATOM 139 C CYS A 10 2.495 -5.261 -6.075 1.00 0.00 C ATOM 140 O CYS A 10 2.407 -5.190 -7.301 1.00 0.00 O ATOM 141 CB CYS A 10 1.259 -4.608 -4.012 1.00 0.00 C ATOM 142 SG CYS A 10 1.435 -3.478 -2.608 1.00 0.00 S ATOM 0 H CYS A 10 0.325 -3.426 -6.148 1.00 0.00 H new ATOM 0 HA CYS A 10 2.969 -3.584 -4.831 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.209 -4.695 -4.292 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.598 -5.606 -3.733 1.00 0.00 H new ATOM 147 N ALA A 11 2.956 -6.335 -5.445 1.00 0.00 N ATOM 148 CA ALA A 11 3.392 -7.514 -6.183 1.00 0.00 C ATOM 149 C ALA A 11 2.201 -8.398 -6.537 1.00 0.00 C ATOM 150 O ALA A 11 1.126 -8.270 -5.955 1.00 0.00 O ATOM 151 CB ALA A 11 4.397 -8.310 -5.348 1.00 0.00 C ATOM 0 H ALA A 11 3.037 -6.414 -4.431 1.00 0.00 H new ATOM 0 HA ALA A 11 3.869 -7.186 -7.107 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.718 -9.189 -5.906 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.262 -7.685 -5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.928 -8.624 -4.415 1.00 0.00 H new ATOM 157 N THR A 12 2.404 -9.302 -7.492 1.00 0.00 N ATOM 158 CA THR A 12 1.340 -10.203 -7.913 1.00 0.00 C ATOM 159 C THR A 12 0.872 -11.065 -6.749 1.00 0.00 C ATOM 160 O THR A 12 -0.327 -11.266 -6.554 1.00 0.00 O ATOM 161 CB THR A 12 1.836 -11.100 -9.048 1.00 0.00 C ATOM 162 OG1 THR A 12 1.835 -10.367 -10.266 1.00 0.00 O ATOM 163 CG2 THR A 12 0.928 -12.321 -9.169 1.00 0.00 C ATOM 0 H THR A 12 3.288 -9.428 -7.984 1.00 0.00 H new ATOM 0 HA THR A 12 0.500 -9.603 -8.263 1.00 0.00 H new ATOM 0 HB THR A 12 2.851 -11.434 -8.834 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.154 -10.941 -10.993 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.283 -12.959 -9.978 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.943 -12.880 -8.233 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.091 -11.997 -9.382 1.00 0.00 H new ATOM 171 N ARG A 13 1.824 -11.572 -5.978 1.00 0.00 N ATOM 172 CA ARG A 13 1.501 -12.415 -4.836 1.00 0.00 C ATOM 173 C ARG A 13 0.587 -11.669 -3.868 1.00 0.00 C ATOM 174 O ARG A 13 -0.211 -12.280 -3.157 1.00 0.00 O ATOM 175 CB ARG A 13 2.787 -12.820 -4.112 1.00 0.00 C ATOM 176 CG ARG A 13 3.716 -13.540 -5.092 1.00 0.00 C ATOM 177 CD ARG A 13 5.035 -12.777 -5.197 1.00 0.00 C ATOM 178 NE ARG A 13 6.014 -13.554 -5.948 1.00 0.00 N ATOM 179 CZ ARG A 13 6.025 -13.547 -7.277 1.00 0.00 C ATOM 180 NH1 ARG A 13 5.150 -12.836 -7.933 1.00 0.00 N ATOM 181 NH2 ARG A 13 6.911 -14.252 -7.925 1.00 0.00 N ATOM 0 H ARG A 13 2.822 -11.415 -6.122 1.00 0.00 H new ATOM 0 HA ARG A 13 0.987 -13.307 -5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.282 -11.938 -3.706 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.554 -13.471 -3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.899 -14.560 -4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.245 -13.609 -6.072 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.869 -11.818 -5.687 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.419 -12.563 -4.200 1.00 0.00 H new ATOM 0 HE ARG A 13 6.703 -14.113 -5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.457 -12.285 -7.426 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.159 -12.831 -8.953 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.595 -14.808 -7.412 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.920 -14.247 -8.945 1.00 0.00 H new ATOM 195 N GLU A 14 0.716 -10.347 -3.840 1.00 0.00 N ATOM 196 CA GLU A 14 -0.096 -9.531 -2.947 1.00 0.00 C ATOM 197 C GLU A 14 -1.531 -9.441 -3.458 1.00 0.00 C ATOM 198 O GLU A 14 -1.813 -9.785 -4.606 1.00 0.00 O ATOM 199 CB GLU A 14 0.497 -8.125 -2.835 1.00 0.00 C ATOM 200 CG GLU A 14 2.010 -8.194 -3.021 1.00 0.00 C ATOM 201 CD GLU A 14 2.696 -7.114 -2.190 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.996 -6.384 -1.511 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.911 -7.028 -2.254 1.00 0.00 O ATOM 0 H GLU A 14 1.370 -9.822 -4.421 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.101 -10.001 -1.963 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.057 -7.472 -3.589 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.259 -7.695 -1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.375 -9.177 -2.724 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.260 -8.066 -4.074 1.00 0.00 H new ATOM 210 N SER A 15 -2.437 -8.986 -2.595 1.00 0.00 N ATOM 211 CA SER A 15 -3.842 -8.862 -2.971 1.00 0.00 C ATOM 212 C SER A 15 -4.397 -7.514 -2.558 1.00 0.00 C ATOM 213 O SER A 15 -4.210 -7.080 -1.427 1.00 0.00 O ATOM 214 CB SER A 15 -4.649 -9.957 -2.303 1.00 0.00 C ATOM 215 OG SER A 15 -4.231 -10.103 -0.955 1.00 0.00 O ATOM 0 H SER A 15 -2.225 -8.700 -1.639 1.00 0.00 H new ATOM 0 HA SER A 15 -3.913 -8.954 -4.055 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.711 -9.714 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.518 -10.897 -2.839 1.00 0.00 H new ATOM 0 HG SER A 15 -3.288 -10.370 -0.932 1.00 0.00 H new ATOM 221 N LEU A 16 -5.093 -6.870 -3.483 1.00 0.00 N ATOM 222 CA LEU A 16 -5.680 -5.558 -3.212 1.00 0.00 C ATOM 223 C LEU A 16 -6.951 -5.692 -2.382 1.00 0.00 C ATOM 224 O LEU A 16 -7.827 -6.498 -2.696 1.00 0.00 O ATOM 225 CB LEU A 16 -5.994 -4.833 -4.527 1.00 0.00 C ATOM 226 CG LEU A 16 -5.168 -3.546 -4.620 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.642 -2.556 -3.553 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.687 -3.868 -4.393 1.00 0.00 C ATOM 0 H LEU A 16 -5.267 -7.228 -4.422 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.954 -4.975 -2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.769 -5.482 -5.373 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.057 -4.598 -4.579 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.296 -3.106 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.054 -1.640 -3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.695 -2.324 -3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.515 -2.998 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.101 -2.951 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.558 -4.310 -3.405 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.347 -4.572 -5.153 1.00 0.00 H new ATOM 240 N SER A 17 -7.039 -4.902 -1.317 1.00 0.00 N ATOM 241 CA SER A 17 -8.204 -4.942 -0.445 1.00 0.00 C ATOM 242 C SER A 17 -9.011 -3.652 -0.551 1.00 0.00 C ATOM 243 O SER A 17 -10.221 -3.644 -0.321 1.00 0.00 O ATOM 244 CB SER A 17 -7.757 -5.146 1.003 1.00 0.00 C ATOM 245 OG SER A 17 -7.062 -3.990 1.446 1.00 0.00 O ATOM 0 H SER A 17 -6.322 -4.231 -1.039 1.00 0.00 H new ATOM 0 HA SER A 17 -8.837 -5.773 -0.758 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.622 -5.331 1.640 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.113 -6.022 1.077 1.00 0.00 H new ATOM 0 HG SER A 17 -6.640 -3.548 0.680 1.00 0.00 H new ATOM 251 N GLY A 18 -8.334 -2.561 -0.889 1.00 0.00 N ATOM 252 CA GLY A 18 -8.998 -1.268 -1.009 1.00 0.00 C ATOM 253 C GLY A 18 -7.983 -0.157 -1.253 1.00 0.00 C ATOM 254 O GLY A 18 -6.778 -0.409 -1.328 1.00 0.00 O ATOM 0 H GLY A 18 -7.333 -2.545 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.715 -1.298 -1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.562 -1.058 -0.100 1.00 0.00 H new ATOM 258 N VAL A 19 -8.473 1.071 -1.376 1.00 0.00 N ATOM 259 CA VAL A 19 -7.597 2.212 -1.610 1.00 0.00 C ATOM 260 C VAL A 19 -7.287 2.918 -0.291 1.00 0.00 C ATOM 261 O VAL A 19 -8.184 3.438 0.373 1.00 0.00 O ATOM 262 CB VAL A 19 -8.273 3.197 -2.568 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.734 3.395 -2.154 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.544 4.543 -2.514 1.00 0.00 C ATOM 0 H VAL A 19 -9.465 1.301 -1.318 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.667 1.855 -2.051 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.233 2.800 -3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.214 4.096 -2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.255 2.439 -2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.774 3.791 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.025 5.245 -3.196 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.584 4.938 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.504 4.405 -2.809 1.00 0.00 H new ATOM 274 N CYS A 20 -6.014 2.931 0.078 1.00 0.00 N ATOM 275 CA CYS A 20 -5.586 3.575 1.315 1.00 0.00 C ATOM 276 C CYS A 20 -5.511 5.088 1.135 1.00 0.00 C ATOM 277 O CYS A 20 -5.699 5.603 0.034 1.00 0.00 O ATOM 278 CB CYS A 20 -4.212 3.049 1.710 1.00 0.00 C ATOM 279 SG CYS A 20 -4.380 1.514 2.656 1.00 0.00 S ATOM 0 H CYS A 20 -5.259 2.504 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.312 3.349 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.612 2.871 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.686 3.796 2.304 1.00 0.00 H new ATOM 284 N GLU A 21 -5.230 5.796 2.224 1.00 0.00 N ATOM 285 CA GLU A 21 -5.126 7.250 2.176 1.00 0.00 C ATOM 286 C GLU A 21 -3.975 7.720 3.057 1.00 0.00 C ATOM 287 O GLU A 21 -4.063 7.673 4.285 1.00 0.00 O ATOM 288 CB GLU A 21 -6.435 7.886 2.648 1.00 0.00 C ATOM 289 CG GLU A 21 -7.581 6.890 2.466 1.00 0.00 C ATOM 290 CD GLU A 21 -7.465 5.769 3.494 1.00 0.00 C ATOM 291 OE1 GLU A 21 -6.728 5.943 4.450 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.113 4.752 3.308 1.00 0.00 O ATOM 0 H GLU A 21 -5.071 5.389 3.146 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.934 7.555 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.354 8.176 3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.635 8.795 2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.538 7.400 2.578 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.557 6.475 1.458 1.00 0.00 H new ATOM 299 N ILE A 22 -2.894 8.166 2.426 1.00 0.00 N ATOM 300 CA ILE A 22 -1.725 8.629 3.168 1.00 0.00 C ATOM 301 C ILE A 22 -1.245 9.974 2.633 1.00 0.00 C ATOM 302 O ILE A 22 -1.257 10.214 1.425 1.00 0.00 O ATOM 303 CB ILE A 22 -0.598 7.603 3.053 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.058 6.267 3.653 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.630 8.107 3.820 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.123 5.154 3.188 1.00 0.00 C ATOM 0 H ILE A 22 -2.802 8.217 1.411 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.007 8.748 4.214 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.342 7.462 2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.059 6.326 4.741 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.081 6.050 3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.435 7.376 3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.958 9.057 3.398 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.371 8.247 4.870 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.448 4.204 3.613 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.145 5.091 2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.893 5.371 3.518 1.00 0.00 H new ATOM 318 N SER A 23 -0.821 10.849 3.535 1.00 0.00 N ATOM 319 CA SER A 23 -0.335 12.167 3.141 1.00 0.00 C ATOM 320 C SER A 23 -1.371 12.887 2.283 1.00 0.00 C ATOM 321 O SER A 23 -1.037 13.788 1.514 1.00 0.00 O ATOM 322 CB SER A 23 0.967 12.024 2.353 1.00 0.00 C ATOM 323 OG SER A 23 0.951 10.798 1.636 1.00 0.00 O ATOM 0 H SER A 23 -0.803 10.673 4.539 1.00 0.00 H new ATOM 0 HA SER A 23 -0.156 12.753 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.081 12.860 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.820 12.051 3.031 1.00 0.00 H new ATOM 0 HG SER A 23 0.147 10.756 1.077 1.00 0.00 H new ATOM 329 N GLY A 24 -2.628 12.483 2.422 1.00 0.00 N ATOM 330 CA GLY A 24 -3.707 13.096 1.657 1.00 0.00 C ATOM 331 C GLY A 24 -3.869 12.416 0.302 1.00 0.00 C ATOM 332 O GLY A 24 -4.899 12.559 -0.357 1.00 0.00 O ATOM 0 H GLY A 24 -2.924 11.738 3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.640 13.027 2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.499 14.156 1.514 1.00 0.00 H new ATOM 336 N ARG A 25 -2.846 11.675 -0.107 1.00 0.00 N ATOM 337 CA ARG A 25 -2.883 10.977 -1.384 1.00 0.00 C ATOM 338 C ARG A 25 -3.422 9.562 -1.206 1.00 0.00 C ATOM 339 O ARG A 25 -3.178 8.920 -0.186 1.00 0.00 O ATOM 340 CB ARG A 25 -1.482 10.923 -1.998 1.00 0.00 C ATOM 341 CG ARG A 25 -1.511 10.070 -3.267 1.00 0.00 C ATOM 342 CD ARG A 25 -0.117 10.044 -3.899 1.00 0.00 C ATOM 343 NE ARG A 25 0.813 9.317 -3.043 1.00 0.00 N ATOM 344 CZ ARG A 25 2.105 9.239 -3.343 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.561 9.821 -4.418 1.00 0.00 N ATOM 346 NH2 ARG A 25 2.917 8.578 -2.565 1.00 0.00 N ATOM 0 H ARG A 25 -1.986 11.543 0.425 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.547 11.524 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.138 11.930 -2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.776 10.503 -1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.832 9.056 -3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.235 10.476 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.164 9.572 -4.880 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.239 11.063 -4.052 1.00 0.00 H new ATOM 0 HE ARG A 25 0.466 8.861 -2.200 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.926 10.336 -5.028 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.553 9.761 -4.649 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.560 8.121 -1.726 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.909 8.518 -2.796 1.00 0.00 H new ATOM 360 N LEU A 26 -4.161 9.087 -2.202 1.00 0.00 N ATOM 361 CA LEU A 26 -4.731 7.747 -2.144 1.00 0.00 C ATOM 362 C LEU A 26 -3.641 6.685 -2.294 1.00 0.00 C ATOM 363 O LEU A 26 -2.805 6.760 -3.194 1.00 0.00 O ATOM 364 CB LEU A 26 -5.774 7.577 -3.249 1.00 0.00 C ATOM 365 CG LEU A 26 -5.070 7.422 -4.599 1.00 0.00 C ATOM 366 CD1 LEU A 26 -4.898 5.937 -4.922 1.00 0.00 C ATOM 367 CD2 LEU A 26 -5.910 8.086 -5.691 1.00 0.00 C ATOM 0 H LEU A 26 -4.378 9.605 -3.053 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.207 7.618 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.393 6.703 -3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.439 8.440 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.090 7.898 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.396 5.830 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.298 5.463 -4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.876 5.459 -4.968 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.409 7.976 -6.653 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.890 7.611 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.031 9.145 -5.464 1.00 0.00 H new ATOM 379 N TYR A 27 -3.666 5.697 -1.410 1.00 0.00 N ATOM 380 CA TYR A 27 -2.685 4.615 -1.446 1.00 0.00 C ATOM 381 C TYR A 27 -3.361 3.290 -1.771 1.00 0.00 C ATOM 382 O TYR A 27 -4.576 3.155 -1.641 1.00 0.00 O ATOM 383 CB TYR A 27 -1.966 4.508 -0.109 1.00 0.00 C ATOM 384 CG TYR A 27 -0.754 5.408 -0.116 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.897 6.778 -0.357 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.517 4.868 0.119 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.229 7.608 -0.363 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.643 5.698 0.113 1.00 0.00 C ATOM 389 CZ TYR A 27 1.500 7.069 -0.129 1.00 0.00 C ATOM 390 OH TYR A 27 2.609 7.889 -0.136 1.00 0.00 O ATOM 0 H TYR A 27 -4.352 5.620 -0.660 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.958 4.841 -2.226 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.638 4.791 0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.665 3.476 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.877 7.195 -0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.628 3.810 0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.118 8.666 -0.548 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.622 5.281 0.295 1.00 0.00 H new ATOM 0 HH TYR A 27 3.411 7.356 0.044 1.00 0.00 H new ATOM 400 N ARG A 28 -2.570 2.315 -2.200 1.00 0.00 N ATOM 401 CA ARG A 28 -3.112 1.003 -2.536 1.00 0.00 C ATOM 402 C ARG A 28 -2.851 0.018 -1.403 1.00 0.00 C ATOM 403 O ARG A 28 -1.732 -0.074 -0.897 1.00 0.00 O ATOM 404 CB ARG A 28 -2.467 0.483 -3.825 1.00 0.00 C ATOM 405 CG ARG A 28 -2.961 1.310 -5.013 1.00 0.00 C ATOM 406 CD ARG A 28 -2.292 0.810 -6.296 1.00 0.00 C ATOM 407 NE ARG A 28 -2.776 1.570 -7.443 1.00 0.00 N ATOM 408 CZ ARG A 28 -3.861 1.186 -8.110 1.00 0.00 C ATOM 409 NH1 ARG A 28 -4.508 0.113 -7.741 1.00 0.00 N ATOM 410 NH2 ARG A 28 -4.276 1.878 -9.134 1.00 0.00 N ATOM 0 H ARG A 28 -1.561 2.405 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.188 1.099 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.381 0.545 -3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.717 -0.568 -3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.045 1.230 -5.100 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.731 2.364 -4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.210 0.910 -6.214 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.504 -0.250 -6.437 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.275 2.408 -7.738 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.181 -0.430 -6.942 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.340 -0.182 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.769 2.714 -9.424 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.108 1.583 -9.645 1.00 0.00 H new ATOM 424 N LEU A 29 -3.887 -0.710 -1.004 1.00 0.00 N ATOM 425 CA LEU A 29 -3.752 -1.681 0.076 1.00 0.00 C ATOM 426 C LEU A 29 -3.636 -3.093 -0.477 1.00 0.00 C ATOM 427 O LEU A 29 -4.623 -3.675 -0.925 1.00 0.00 O ATOM 428 CB LEU A 29 -4.967 -1.598 1.006 1.00 0.00 C ATOM 429 CG LEU A 29 -4.853 -2.659 2.103 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.528 -2.483 2.844 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.010 -2.496 3.090 1.00 0.00 C ATOM 0 H LEU A 29 -4.822 -0.648 -1.407 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.845 -1.447 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.028 -0.605 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.884 -1.748 0.436 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.892 -3.652 1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.445 -3.238 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.701 -2.595 2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.491 -1.490 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.930 -3.251 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.969 -1.503 3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.957 -2.617 2.564 1.00 0.00 H new ATOM 443 N CYS A 30 -2.424 -3.643 -0.430 1.00 0.00 N ATOM 444 CA CYS A 30 -2.199 -4.995 -0.927 1.00 0.00 C ATOM 445 C CYS A 30 -1.905 -5.943 0.232 1.00 0.00 C ATOM 446 O CYS A 30 -1.257 -5.554 1.205 1.00 0.00 O ATOM 447 CB CYS A 30 -1.036 -5.009 -1.913 1.00 0.00 C ATOM 448 SG CYS A 30 0.467 -4.416 -1.108 1.00 0.00 S ATOM 0 H CYS A 30 -1.595 -3.180 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.102 -5.330 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.881 -6.020 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.270 -4.380 -2.772 1.00 0.00 H new ATOM 453 N CYS A 31 -2.380 -7.190 0.134 1.00 0.00 N ATOM 454 CA CYS A 31 -2.153 -8.154 1.193 1.00 0.00 C ATOM 455 C CYS A 31 -1.367 -9.349 0.668 1.00 0.00 C ATOM 456 O CYS A 31 -1.642 -9.851 -0.422 1.00 0.00 O ATOM 457 CB CYS A 31 -3.495 -8.618 1.754 1.00 0.00 C ATOM 458 SG CYS A 31 -4.521 -7.184 2.149 1.00 0.00 S ATOM 0 H CYS A 31 -2.915 -7.543 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.572 -7.681 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.004 -9.252 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.337 -9.221 2.648 1.00 0.00 H new ATOM 463 N ARG A 32 -0.385 -9.795 1.445 1.00 0.00 N ATOM 464 CA ARG A 32 0.442 -10.926 1.043 1.00 0.00 C ATOM 465 C ARG A 32 0.818 -11.779 2.248 1.00 0.00 C ATOM 466 O ARG A 32 0.664 -11.299 3.355 1.00 0.00 O ATOM 467 CB ARG A 32 1.706 -10.415 0.358 1.00 0.00 C ATOM 468 CG ARG A 32 2.554 -9.637 1.361 1.00 0.00 C ATOM 469 CD ARG A 32 3.397 -8.607 0.615 1.00 0.00 C ATOM 470 NE ARG A 32 4.265 -7.893 1.545 1.00 0.00 N ATOM 471 CZ ARG A 32 5.461 -8.373 1.873 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.875 -9.498 1.357 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.221 -7.721 2.711 1.00 0.00 N ATOM 474 OXT ARG A 32 1.253 -12.901 2.046 1.00 0.00 O ATOM 0 H ARG A 32 -0.144 -9.393 2.351 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.128 -11.544 0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.277 -11.252 -0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.442 -9.775 -0.484 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.913 -9.141 2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.199 -10.319 1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.999 -9.103 -0.147 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.747 -7.901 0.098 1.00 0.00 H new ATOM 0 HE ARG A 32 3.950 -7.012 1.950 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.281 -10.008 0.703 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.792 -9.867 1.608 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.898 -6.842 3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.138 -8.091 2.962 1.00 0.00 H new TER 488 ARG A 32