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+ -116:sc= 0.13 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -75:sc= -0.105 USER MOD Single : A 7 THR OG1 : rot -65:sc= 1.06 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -59:sc= -0.2 USER MOD Single : A 17 SER OG : rot -18:sc= -8.44! USER MOD Single : A 23 SER OG : rot -60:sc= 1.19 USER MOD Single : A 27 TYR OH : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.250 -13.363 5.569 1.00 0.00 N ATOM 2 CA ALA A 1 -1.572 -12.386 4.670 1.00 0.00 C ATOM 3 C ALA A 1 -1.278 -11.106 5.446 1.00 0.00 C ATOM 4 O ALA A 1 -1.701 -10.952 6.591 1.00 0.00 O ATOM 5 CB ALA A 1 -2.480 -12.077 3.479 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.643 -14.198 5.694 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.425 -12.920 6.494 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.155 -13.653 5.147 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.635 -12.808 4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.986 -11.363 2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.685 -12.996 2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.418 -11.652 3.837 1.00 0.00 H new ATOM 13 N THR A 2 -0.550 -10.190 4.814 1.00 0.00 N ATOM 14 CA THR A 2 -0.205 -8.928 5.455 1.00 0.00 C ATOM 15 C THR A 2 -0.702 -7.753 4.627 1.00 0.00 C ATOM 16 O THR A 2 -0.160 -7.455 3.564 1.00 0.00 O ATOM 17 CB THR A 2 1.314 -8.828 5.623 1.00 0.00 C ATOM 18 OG1 THR A 2 1.761 -9.831 6.525 1.00 0.00 O ATOM 19 CG2 THR A 2 1.683 -7.447 6.168 1.00 0.00 C ATOM 0 H THR A 2 -0.190 -10.298 3.866 1.00 0.00 H new ATOM 0 HA THR A 2 -0.684 -8.896 6.434 1.00 0.00 H new ATOM 0 HB THR A 2 1.793 -8.973 4.655 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.733 -9.767 6.630 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.764 -7.380 6.286 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.345 -6.679 5.472 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.202 -7.297 7.135 1.00 0.00 H new ATOM 27 N CYS A 3 -1.732 -7.085 5.129 1.00 0.00 N ATOM 28 CA CYS A 3 -2.298 -5.937 4.433 1.00 0.00 C ATOM 29 C CYS A 3 -1.553 -4.659 4.814 1.00 0.00 C ATOM 30 O CYS A 3 -1.272 -4.418 5.988 1.00 0.00 O ATOM 31 CB CYS A 3 -3.775 -5.785 4.798 1.00 0.00 C ATOM 32 SG CYS A 3 -4.697 -7.225 4.206 1.00 0.00 S ATOM 0 H CYS A 3 -2.190 -7.316 6.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.198 -6.101 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.885 -5.689 5.878 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.178 -4.875 4.354 1.00 0.00 H new ATOM 37 N TYR A 4 -1.247 -3.839 3.813 1.00 0.00 N ATOM 38 CA TYR A 4 -0.546 -2.582 4.056 1.00 0.00 C ATOM 39 C TYR A 4 -0.693 -1.646 2.859 1.00 0.00 C ATOM 40 O TYR A 4 -0.865 -2.095 1.725 1.00 0.00 O ATOM 41 CB TYR A 4 0.936 -2.853 4.317 1.00 0.00 C ATOM 42 CG TYR A 4 1.553 -3.491 3.097 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.992 -2.690 2.036 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.688 -4.882 3.027 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.566 -3.280 0.904 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.263 -5.473 1.894 1.00 0.00 C ATOM 47 CZ TYR A 4 2.702 -4.672 0.834 1.00 0.00 C ATOM 48 OH TYR A 4 3.269 -5.253 -0.282 1.00 0.00 O ATOM 0 H TYR A 4 -1.471 -4.020 2.834 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.987 -2.105 4.931 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.451 -1.922 4.553 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.050 -3.508 5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.888 -1.616 2.091 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.349 -5.500 3.846 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.904 -2.662 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.367 -6.547 1.839 1.00 0.00 H new ATOM 0 HH TYR A 4 2.628 -5.231 -1.023 1.00 0.00 H new ATOM 58 N CYS A 5 -0.619 -0.343 3.116 1.00 0.00 N ATOM 59 CA CYS A 5 -0.743 0.639 2.051 1.00 0.00 C ATOM 60 C CYS A 5 0.623 0.963 1.457 1.00 0.00 C ATOM 61 O CYS A 5 1.618 1.047 2.176 1.00 0.00 O ATOM 62 CB CYS A 5 -1.378 1.918 2.594 1.00 0.00 C ATOM 63 SG CYS A 5 -2.671 1.514 3.799 1.00 0.00 S ATOM 0 H CYS A 5 -0.475 0.052 4.045 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.376 0.220 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.616 2.540 3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.803 2.498 1.775 1.00 0.00 H new ATOM 68 N ARG A 6 0.664 1.151 0.142 1.00 0.00 N ATOM 69 CA ARG A 6 1.914 1.469 -0.536 1.00 0.00 C ATOM 70 C ARG A 6 1.700 2.577 -1.566 1.00 0.00 C ATOM 71 O ARG A 6 0.603 2.733 -2.104 1.00 0.00 O ATOM 72 CB ARG A 6 2.465 0.223 -1.233 1.00 0.00 C ATOM 73 CG ARG A 6 1.474 -0.257 -2.293 1.00 0.00 C ATOM 74 CD ARG A 6 2.239 -0.885 -3.453 1.00 0.00 C ATOM 75 NE ARG A 6 3.277 -1.782 -2.952 1.00 0.00 N ATOM 76 CZ ARG A 6 4.489 -1.806 -3.496 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.772 -1.021 -4.499 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.398 -2.616 -3.028 1.00 0.00 N ATOM 0 H ARG A 6 -0.149 1.089 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 6 2.630 1.814 0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.426 0.449 -1.696 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.641 -0.566 -0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.786 -0.983 -1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.872 0.579 -2.650 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.551 -1.436 -4.094 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.689 -0.104 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 6 3.068 -2.402 -2.170 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.062 -0.387 -4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.703 -1.041 -4.915 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.178 -3.231 -2.244 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.328 -2.634 -3.446 1.00 0.00 H new ATOM 92 N THR A 7 2.755 3.338 -1.839 1.00 0.00 N ATOM 93 CA THR A 7 2.669 4.425 -2.809 1.00 0.00 C ATOM 94 C THR A 7 2.870 3.896 -4.225 1.00 0.00 C ATOM 95 O THR A 7 3.798 4.303 -4.923 1.00 0.00 O ATOM 96 CB THR A 7 3.731 5.483 -2.501 1.00 0.00 C ATOM 97 OG1 THR A 7 3.763 6.436 -3.553 1.00 0.00 O ATOM 98 CG2 THR A 7 5.101 4.813 -2.372 1.00 0.00 C ATOM 0 H THR A 7 3.672 3.224 -1.407 1.00 0.00 H new ATOM 0 HA THR A 7 1.678 4.874 -2.739 1.00 0.00 H new ATOM 0 HB THR A 7 3.487 5.983 -1.564 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.057 6.000 -4.380 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.856 5.568 -2.153 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.074 4.082 -1.564 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.350 4.312 -3.307 1.00 0.00 H new ATOM 106 N GLY A 8 1.993 2.988 -4.644 1.00 0.00 N ATOM 107 CA GLY A 8 2.083 2.412 -5.980 1.00 0.00 C ATOM 108 C GLY A 8 1.499 1.004 -6.005 1.00 0.00 C ATOM 109 O GLY A 8 0.820 0.584 -5.068 1.00 0.00 O ATOM 0 H GLY A 8 1.218 2.638 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.549 3.044 -6.690 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.125 2.384 -6.299 1.00 0.00 H new ATOM 113 N ARG A 9 1.771 0.278 -7.087 1.00 0.00 N ATOM 114 CA ARG A 9 1.275 -1.086 -7.225 1.00 0.00 C ATOM 115 C ARG A 9 2.073 -2.044 -6.353 1.00 0.00 C ATOM 116 O ARG A 9 3.202 -1.752 -5.961 1.00 0.00 O ATOM 117 CB ARG A 9 1.352 -1.538 -8.682 1.00 0.00 C ATOM 118 CG ARG A 9 0.069 -1.133 -9.410 1.00 0.00 C ATOM 119 CD ARG A 9 -0.028 -1.907 -10.720 1.00 0.00 C ATOM 120 NE ARG A 9 -1.178 -1.453 -11.498 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.055 -0.494 -12.410 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.109 0.051 -12.630 1.00 0.00 N ATOM 123 NH2 ARG A 9 -2.098 -0.100 -13.090 1.00 0.00 N ATOM 0 H ARG A 9 2.328 0.610 -7.875 1.00 0.00 H new ATOM 0 HA ARG A 9 0.235 -1.097 -6.900 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.217 -1.087 -9.169 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.486 -2.619 -8.732 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.799 -1.341 -8.785 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.071 -0.061 -9.606 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.886 -1.771 -11.298 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.119 -2.973 -10.513 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.091 -1.879 -11.339 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.925 -0.259 -12.102 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.203 0.787 -13.330 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.008 -0.528 -12.921 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.002 0.636 -13.790 1.00 0.00 H new ATOM 137 N CYS A 10 1.475 -3.189 -6.049 1.00 0.00 N ATOM 138 CA CYS A 10 2.138 -4.190 -5.214 1.00 0.00 C ATOM 139 C CYS A 10 2.537 -5.405 -6.044 1.00 0.00 C ATOM 140 O CYS A 10 2.468 -5.377 -7.272 1.00 0.00 O ATOM 141 CB CYS A 10 1.217 -4.628 -4.071 1.00 0.00 C ATOM 142 SG CYS A 10 1.406 -3.493 -2.672 1.00 0.00 S ATOM 0 H CYS A 10 0.540 -3.449 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 10 3.037 -3.738 -4.795 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.181 -4.637 -4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.461 -5.645 -3.763 1.00 0.00 H new ATOM 147 N ALA A 11 2.959 -6.467 -5.367 1.00 0.00 N ATOM 148 CA ALA A 11 3.371 -7.686 -6.055 1.00 0.00 C ATOM 149 C ALA A 11 2.156 -8.518 -6.454 1.00 0.00 C ATOM 150 O ALA A 11 1.067 -8.349 -5.910 1.00 0.00 O ATOM 151 CB ALA A 11 4.285 -8.515 -5.151 1.00 0.00 C ATOM 0 H ALA A 11 3.025 -6.510 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 11 3.913 -7.402 -6.957 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.587 -9.423 -5.673 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.170 -7.932 -4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.750 -8.782 -4.239 1.00 0.00 H new ATOM 157 N THR A 12 2.354 -9.421 -7.407 1.00 0.00 N ATOM 158 CA THR A 12 1.270 -10.277 -7.873 1.00 0.00 C ATOM 159 C THR A 12 0.747 -11.142 -6.732 1.00 0.00 C ATOM 160 O THR A 12 -0.461 -11.326 -6.583 1.00 0.00 O ATOM 161 CB THR A 12 1.756 -11.166 -9.019 1.00 0.00 C ATOM 162 OG1 THR A 12 2.159 -10.349 -10.111 1.00 0.00 O ATOM 163 CG2 THR A 12 0.623 -12.090 -9.465 1.00 0.00 C ATOM 0 H THR A 12 3.249 -9.579 -7.870 1.00 0.00 H new ATOM 0 HA THR A 12 0.459 -9.643 -8.233 1.00 0.00 H new ATOM 0 HB THR A 12 2.601 -11.766 -8.681 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.472 -10.916 -10.846 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.970 -12.723 -10.282 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.312 -12.715 -8.628 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.223 -11.491 -9.804 1.00 0.00 H new ATOM 171 N ARG A 13 1.663 -11.671 -5.933 1.00 0.00 N ATOM 172 CA ARG A 13 1.286 -12.515 -4.808 1.00 0.00 C ATOM 173 C ARG A 13 0.378 -11.750 -3.850 1.00 0.00 C ATOM 174 O ARG A 13 -0.473 -12.338 -3.181 1.00 0.00 O ATOM 175 CB ARG A 13 2.540 -12.976 -4.060 1.00 0.00 C ATOM 176 CG ARG A 13 3.414 -13.819 -4.990 1.00 0.00 C ATOM 177 CD ARG A 13 2.873 -15.249 -5.047 1.00 0.00 C ATOM 178 NE ARG A 13 3.730 -16.077 -5.890 1.00 0.00 N ATOM 179 CZ ARG A 13 4.838 -16.631 -5.408 1.00 0.00 C ATOM 180 NH1 ARG A 13 5.175 -16.438 -4.161 1.00 0.00 N ATOM 181 NH2 ARG A 13 5.587 -17.369 -6.180 1.00 0.00 N ATOM 0 H ARG A 13 2.668 -11.532 -6.042 1.00 0.00 H new ATOM 0 HA ARG A 13 0.749 -13.383 -5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.100 -12.112 -3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.258 -13.558 -3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.425 -13.383 -5.989 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.444 -13.823 -4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.825 -15.668 -4.042 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.856 -15.246 -5.440 1.00 0.00 H new ATOM 0 HE ARG A 13 3.474 -16.233 -6.865 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.588 -15.862 -3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.025 -16.863 -3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.322 -17.521 -7.153 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.437 -17.794 -5.810 1.00 0.00 H new ATOM 195 N GLU A 14 0.569 -10.435 -3.783 1.00 0.00 N ATOM 196 CA GLU A 14 -0.233 -9.601 -2.895 1.00 0.00 C ATOM 197 C GLU A 14 -1.664 -9.486 -3.414 1.00 0.00 C ATOM 198 O GLU A 14 -1.962 -9.894 -4.537 1.00 0.00 O ATOM 199 CB GLU A 14 0.387 -8.206 -2.786 1.00 0.00 C ATOM 200 CG GLU A 14 1.900 -8.304 -2.962 1.00 0.00 C ATOM 201 CD GLU A 14 2.590 -7.180 -2.201 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.890 -6.396 -1.584 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.807 -7.122 -2.244 1.00 0.00 O ATOM 0 H GLU A 14 1.266 -9.928 -4.328 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.253 -10.067 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.036 -7.548 -3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.151 -7.767 -1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.254 -9.269 -2.600 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.155 -8.247 -4.020 1.00 0.00 H new ATOM 210 N SER A 15 -2.547 -8.934 -2.584 1.00 0.00 N ATOM 211 CA SER A 15 -3.945 -8.776 -2.968 1.00 0.00 C ATOM 212 C SER A 15 -4.474 -7.424 -2.532 1.00 0.00 C ATOM 213 O SER A 15 -4.263 -7.006 -1.398 1.00 0.00 O ATOM 214 CB SER A 15 -4.782 -9.870 -2.329 1.00 0.00 C ATOM 215 OG SER A 15 -4.397 -10.030 -0.969 1.00 0.00 O ATOM 0 H SER A 15 -2.321 -8.592 -1.650 1.00 0.00 H new ATOM 0 HA SER A 15 -4.010 -8.846 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.840 -9.616 -2.391 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.647 -10.807 -2.869 1.00 0.00 H new ATOM 0 HG SER A 15 -3.446 -10.262 -0.923 1.00 0.00 H new ATOM 221 N LEU A 16 -5.176 -6.756 -3.437 1.00 0.00 N ATOM 222 CA LEU A 16 -5.736 -5.439 -3.136 1.00 0.00 C ATOM 223 C LEU A 16 -7.003 -5.569 -2.298 1.00 0.00 C ATOM 224 O LEU A 16 -7.928 -6.294 -2.662 1.00 0.00 O ATOM 225 CB LEU A 16 -6.053 -4.690 -4.435 1.00 0.00 C ATOM 226 CG LEU A 16 -5.209 -3.415 -4.517 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.638 -2.448 -3.411 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.730 -3.769 -4.337 1.00 0.00 C ATOM 0 H LEU A 16 -5.372 -7.097 -4.378 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.996 -4.877 -2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.847 -5.329 -5.294 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.113 -4.439 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.355 -2.945 -5.490 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.038 -1.540 -3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.691 -2.195 -3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.491 -2.919 -2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.129 -2.862 -4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.584 -4.239 -3.364 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.423 -4.459 -5.123 1.00 0.00 H new ATOM 240 N SER A 17 -7.034 -4.864 -1.171 1.00 0.00 N ATOM 241 CA SER A 17 -8.191 -4.911 -0.287 1.00 0.00 C ATOM 242 C SER A 17 -8.997 -3.620 -0.378 1.00 0.00 C ATOM 243 O SER A 17 -10.169 -3.582 -0.002 1.00 0.00 O ATOM 244 CB SER A 17 -7.729 -5.122 1.156 1.00 0.00 C ATOM 245 OG SER A 17 -7.074 -3.948 1.618 1.00 0.00 O ATOM 0 H SER A 17 -6.278 -4.259 -0.851 1.00 0.00 H new ATOM 0 HA SER A 17 -8.826 -5.741 -0.597 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.583 -5.350 1.793 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.053 -5.975 1.212 1.00 0.00 H new ATOM 0 HG SER A 17 -6.811 -3.397 0.851 1.00 0.00 H new ATOM 251 N GLY A 18 -8.360 -2.562 -0.865 1.00 0.00 N ATOM 252 CA GLY A 18 -9.028 -1.271 -0.985 1.00 0.00 C ATOM 253 C GLY A 18 -8.014 -0.159 -1.241 1.00 0.00 C ATOM 254 O GLY A 18 -6.812 -0.410 -1.327 1.00 0.00 O ATOM 0 H GLY A 18 -7.390 -2.571 -1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.751 -1.305 -1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.585 -1.058 -0.073 1.00 0.00 H new ATOM 258 N VAL A 19 -8.506 1.068 -1.362 1.00 0.00 N ATOM 259 CA VAL A 19 -7.632 2.210 -1.607 1.00 0.00 C ATOM 260 C VAL A 19 -7.302 2.913 -0.293 1.00 0.00 C ATOM 261 O VAL A 19 -8.189 3.429 0.388 1.00 0.00 O ATOM 262 CB VAL A 19 -8.322 3.197 -2.554 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.823 3.236 -2.252 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.733 4.593 -2.352 1.00 0.00 C ATOM 0 H VAL A 19 -9.498 1.298 -1.295 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.708 1.853 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.165 2.877 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.312 3.939 -2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.248 2.242 -2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.979 3.555 -1.221 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.223 5.296 -3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.891 4.909 -1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.664 4.571 -2.566 1.00 0.00 H new ATOM 274 N CYS A 20 -6.023 2.928 0.055 1.00 0.00 N ATOM 275 CA CYS A 20 -5.575 3.567 1.289 1.00 0.00 C ATOM 276 C CYS A 20 -5.502 5.080 1.112 1.00 0.00 C ATOM 277 O CYS A 20 -5.702 5.598 0.014 1.00 0.00 O ATOM 278 CB CYS A 20 -4.199 3.030 1.675 1.00 0.00 C ATOM 279 SG CYS A 20 -4.375 1.551 2.707 1.00 0.00 S ATOM 0 H CYS A 20 -5.276 2.506 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.291 3.341 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.628 2.791 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.640 3.795 2.214 1.00 0.00 H new ATOM 284 N GLU A 21 -5.213 5.783 2.203 1.00 0.00 N ATOM 285 CA GLU A 21 -5.116 7.239 2.157 1.00 0.00 C ATOM 286 C GLU A 21 -3.975 7.716 3.053 1.00 0.00 C ATOM 287 O GLU A 21 -4.072 7.663 4.280 1.00 0.00 O ATOM 288 CB GLU A 21 -6.431 7.865 2.621 1.00 0.00 C ATOM 289 CG GLU A 21 -7.540 7.508 1.630 1.00 0.00 C ATOM 290 CD GLU A 21 -8.075 6.111 1.927 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.522 5.459 2.797 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.030 5.714 1.280 1.00 0.00 O ATOM 0 H GLU A 21 -5.043 5.373 3.122 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.916 7.546 1.130 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.687 7.503 3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.326 8.948 2.692 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.347 8.237 1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.156 7.550 0.611 1.00 0.00 H new ATOM 299 N ILE A 22 -2.894 8.173 2.431 1.00 0.00 N ATOM 300 CA ILE A 22 -1.734 8.644 3.184 1.00 0.00 C ATOM 301 C ILE A 22 -1.285 10.014 2.684 1.00 0.00 C ATOM 302 O ILE A 22 -1.209 10.253 1.480 1.00 0.00 O ATOM 303 CB ILE A 22 -0.585 7.646 3.042 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.011 6.291 3.620 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.635 8.162 3.808 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.071 5.201 3.108 1.00 0.00 C ATOM 0 H ILE A 22 -2.795 8.228 1.417 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.016 8.731 4.233 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.333 7.530 1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.987 6.325 4.709 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.038 6.066 3.330 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.455 7.451 3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.939 9.126 3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.381 8.277 4.862 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.373 4.238 3.519 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.117 5.162 2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.949 5.424 3.420 1.00 0.00 H new ATOM 318 N SER A 23 -0.983 10.911 3.615 1.00 0.00 N ATOM 319 CA SER A 23 -0.539 12.251 3.248 1.00 0.00 C ATOM 320 C SER A 23 -1.578 12.947 2.376 1.00 0.00 C ATOM 321 O SER A 23 -1.250 13.835 1.590 1.00 0.00 O ATOM 322 CB SER A 23 0.790 12.170 2.496 1.00 0.00 C ATOM 323 OG SER A 23 0.535 12.042 1.104 1.00 0.00 O ATOM 0 H SER A 23 -1.036 10.738 4.619 1.00 0.00 H new ATOM 0 HA SER A 23 -0.408 12.831 4.162 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.385 13.063 2.688 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.370 11.318 2.851 1.00 0.00 H new ATOM 0 HG SER A 23 0.023 11.223 0.939 1.00 0.00 H new ATOM 329 N GLY A 24 -2.834 12.537 2.521 1.00 0.00 N ATOM 330 CA GLY A 24 -3.915 13.130 1.744 1.00 0.00 C ATOM 331 C GLY A 24 -3.953 12.552 0.333 1.00 0.00 C ATOM 332 O GLY A 24 -4.784 12.941 -0.486 1.00 0.00 O ATOM 0 H GLY A 24 -3.126 11.802 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.868 12.948 2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.782 14.211 1.695 1.00 0.00 H new ATOM 336 N ARG A 25 -3.047 11.617 0.058 1.00 0.00 N ATOM 337 CA ARG A 25 -2.983 10.987 -1.254 1.00 0.00 C ATOM 338 C ARG A 25 -3.514 9.560 -1.188 1.00 0.00 C ATOM 339 O ARG A 25 -3.365 8.880 -0.175 1.00 0.00 O ATOM 340 CB ARG A 25 -1.543 10.983 -1.764 1.00 0.00 C ATOM 341 CG ARG A 25 -1.463 10.158 -3.049 1.00 0.00 C ATOM 342 CD ARG A 25 -0.035 10.197 -3.592 1.00 0.00 C ATOM 343 NE ARG A 25 0.310 11.552 -4.006 1.00 0.00 N ATOM 344 CZ ARG A 25 -0.066 12.025 -5.190 1.00 0.00 C ATOM 345 NH1 ARG A 25 -0.756 11.274 -6.003 1.00 0.00 N ATOM 346 NH2 ARG A 25 0.255 13.241 -5.539 1.00 0.00 N ATOM 0 H ARG A 25 -2.351 11.281 0.724 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.604 11.559 -1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.209 12.003 -1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.879 10.565 -1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.760 9.128 -2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.157 10.553 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.662 9.854 -2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.059 9.516 -4.438 1.00 0.00 H new ATOM 0 HE ARG A 25 0.849 12.147 -3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.007 10.324 -5.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.045 11.637 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.794 13.828 -4.903 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.034 13.604 -6.448 1.00 0.00 H new ATOM 360 N LEU A 26 -4.146 9.120 -2.269 1.00 0.00 N ATOM 361 CA LEU A 26 -4.707 7.776 -2.317 1.00 0.00 C ATOM 362 C LEU A 26 -3.599 6.728 -2.386 1.00 0.00 C ATOM 363 O LEU A 26 -2.678 6.834 -3.194 1.00 0.00 O ATOM 364 CB LEU A 26 -5.618 7.635 -3.538 1.00 0.00 C ATOM 365 CG LEU A 26 -6.834 8.551 -3.385 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.643 8.550 -4.684 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.711 8.043 -2.240 1.00 0.00 C ATOM 0 H LEU A 26 -4.282 9.669 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.285 7.615 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.069 7.892 -4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.942 6.600 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.499 9.565 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.509 9.203 -4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.019 8.910 -5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.978 7.536 -4.903 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.578 8.694 -2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.045 7.029 -2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.136 8.043 -1.314 1.00 0.00 H new ATOM 379 N TYR A 27 -3.708 5.710 -1.541 1.00 0.00 N ATOM 380 CA TYR A 27 -2.725 4.633 -1.511 1.00 0.00 C ATOM 381 C TYR A 27 -3.389 3.296 -1.818 1.00 0.00 C ATOM 382 O TYR A 27 -4.604 3.157 -1.702 1.00 0.00 O ATOM 383 CB TYR A 27 -2.047 4.567 -0.149 1.00 0.00 C ATOM 384 CG TYR A 27 -0.830 5.458 -0.145 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.961 6.827 -0.388 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.435 4.907 0.098 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.173 7.649 -0.384 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.568 5.729 0.102 1.00 0.00 C ATOM 389 CZ TYR A 27 1.437 7.100 -0.140 1.00 0.00 C ATOM 390 OH TYR A 27 2.551 7.913 -0.138 1.00 0.00 O ATOM 0 H TYR A 27 -4.467 5.607 -0.867 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.973 4.839 -2.272 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.742 4.881 0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.759 3.540 0.075 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.936 7.251 -0.579 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.536 3.848 0.282 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.072 8.708 -0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.543 5.305 0.292 1.00 0.00 H new ATOM 0 HH TYR A 27 3.302 7.438 0.276 1.00 0.00 H new ATOM 400 N ARG A 28 -2.586 2.316 -2.214 1.00 0.00 N ATOM 401 CA ARG A 28 -3.114 0.993 -2.531 1.00 0.00 C ATOM 402 C ARG A 28 -2.845 0.026 -1.385 1.00 0.00 C ATOM 403 O ARG A 28 -1.725 -0.053 -0.882 1.00 0.00 O ATOM 404 CB ARG A 28 -2.464 0.462 -3.813 1.00 0.00 C ATOM 405 CG ARG A 28 -3.007 1.231 -5.017 1.00 0.00 C ATOM 406 CD ARG A 28 -2.349 0.708 -6.296 1.00 0.00 C ATOM 407 NE ARG A 28 -2.858 1.432 -7.455 1.00 0.00 N ATOM 408 CZ ARG A 28 -4.087 1.218 -7.914 1.00 0.00 C ATOM 409 NH1 ARG A 28 -4.862 0.350 -7.323 1.00 0.00 N ATOM 410 NH2 ARG A 28 -4.520 1.877 -8.954 1.00 0.00 N ATOM 0 H ARG A 28 -1.576 2.409 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.191 1.077 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.381 0.572 -3.756 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.671 -0.602 -3.924 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.089 1.115 -5.078 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.807 2.296 -4.902 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.267 0.825 -6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.549 -0.358 -6.407 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.261 2.114 -7.922 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.525 -0.164 -6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.805 0.186 -7.675 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.915 2.557 -9.415 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.463 1.712 -9.306 1.00 0.00 H new ATOM 424 N LEU A 29 -3.879 -0.705 -0.977 1.00 0.00 N ATOM 425 CA LEU A 29 -3.740 -1.663 0.114 1.00 0.00 C ATOM 426 C LEU A 29 -3.649 -3.083 -0.420 1.00 0.00 C ATOM 427 O LEU A 29 -4.661 -3.687 -0.774 1.00 0.00 O ATOM 428 CB LEU A 29 -4.937 -1.548 1.060 1.00 0.00 C ATOM 429 CG LEU A 29 -4.825 -2.603 2.164 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.473 -2.466 2.862 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.947 -2.391 3.184 1.00 0.00 C ATOM 0 H LEU A 29 -4.814 -0.653 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.821 -1.436 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.972 -0.551 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.865 -1.685 0.506 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.911 -3.598 1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.392 -3.216 3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.673 -2.612 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.389 -1.471 3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.870 -3.141 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.859 -1.396 3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.913 -2.485 2.687 1.00 0.00 H new ATOM 443 N CYS A 30 -2.431 -3.617 -0.462 1.00 0.00 N ATOM 444 CA CYS A 30 -2.225 -4.976 -0.948 1.00 0.00 C ATOM 445 C CYS A 30 -1.942 -5.922 0.218 1.00 0.00 C ATOM 446 O CYS A 30 -1.297 -5.533 1.192 1.00 0.00 O ATOM 447 CB CYS A 30 -1.060 -5.017 -1.936 1.00 0.00 C ATOM 448 SG CYS A 30 0.440 -4.393 -1.146 1.00 0.00 S ATOM 0 H CYS A 30 -1.581 -3.135 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.134 -5.299 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.901 -6.038 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.296 -4.416 -2.814 1.00 0.00 H new ATOM 453 N CYS A 31 -2.428 -7.164 0.122 1.00 0.00 N ATOM 454 CA CYS A 31 -2.216 -8.128 1.187 1.00 0.00 C ATOM 455 C CYS A 31 -1.473 -9.348 0.655 1.00 0.00 C ATOM 456 O CYS A 31 -1.827 -9.895 -0.389 1.00 0.00 O ATOM 457 CB CYS A 31 -3.562 -8.558 1.763 1.00 0.00 C ATOM 458 SG CYS A 31 -4.531 -7.096 2.205 1.00 0.00 S ATOM 0 H CYS A 31 -2.962 -7.514 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.616 -7.664 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.105 -9.159 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.409 -9.184 2.642 1.00 0.00 H new ATOM 463 N ARG A 32 -0.442 -9.769 1.379 1.00 0.00 N ATOM 464 CA ARG A 32 0.346 -10.925 0.967 1.00 0.00 C ATOM 465 C ARG A 32 0.689 -11.797 2.171 1.00 0.00 C ATOM 466 O ARG A 32 0.913 -11.242 3.235 1.00 0.00 O ATOM 467 CB ARG A 32 1.631 -10.457 0.286 1.00 0.00 C ATOM 468 CG ARG A 32 2.519 -9.746 1.305 1.00 0.00 C ATOM 469 CD ARG A 32 3.391 -8.721 0.585 1.00 0.00 C ATOM 470 NE ARG A 32 4.295 -8.070 1.529 1.00 0.00 N ATOM 471 CZ ARG A 32 5.492 -8.580 1.799 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.880 -9.678 1.209 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.281 -7.982 2.650 1.00 0.00 N ATOM 474 OXT ARG A 32 0.719 -13.006 2.013 1.00 0.00 O ATOM 0 H ARG A 32 -0.134 -9.331 2.247 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.243 -11.516 0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.160 -11.309 -0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.394 -9.784 -0.538 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.905 -9.253 2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.144 -10.470 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.966 -9.211 -0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.761 -7.975 0.101 1.00 0.00 H new ATOM 0 HE ARG A 32 4.002 -7.208 1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.265 -10.143 0.542 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.799 -10.071 1.415 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.979 -7.122 3.108 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.200 -8.374 2.856 1.00 0.00 H new