USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 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+ -110:sc= 0.12 (180deg=0) 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 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -130:sc= -0.369 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 -11.859 4.327 -5.686 1.00 0.00 N ATOM 2 CA CYS A 1 -10.975 3.686 -4.677 1.00 0.00 C ATOM 3 C CYS A 1 -9.638 3.274 -5.306 1.00 0.00 C ATOM 4 O CYS A 1 -9.414 3.494 -6.501 1.00 0.00 O ATOM 5 CB CYS A 1 -11.685 2.470 -4.063 1.00 0.00 C ATOM 6 SG CYS A 1 -10.896 1.841 -2.543 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.948 5.341 -5.475 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.449 4.205 -6.634 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.799 3.883 -5.656 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.763 4.407 -3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.717 2.739 -3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.717 1.669 -4.802 1.00 0.00 H new ATOM 13 N VAL A 2 -8.755 2.676 -4.493 1.00 0.00 N ATOM 14 CA VAL A 2 -7.438 2.237 -4.948 1.00 0.00 C ATOM 15 C VAL A 2 -7.249 0.756 -4.592 1.00 0.00 C ATOM 16 O VAL A 2 -6.693 0.412 -3.542 1.00 0.00 O ATOM 17 CB VAL A 2 -6.280 3.099 -4.347 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.969 2.860 -5.094 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.619 4.589 -4.368 1.00 0.00 C ATOM 0 H VAL A 2 -8.937 2.486 -3.508 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.394 2.369 -6.029 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.158 2.786 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.182 3.473 -4.654 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.694 1.808 -5.019 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.094 3.129 -6.143 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.791 5.156 -3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.788 4.909 -5.396 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.520 4.766 -3.780 1.00 0.00 H new ATOM 29 N SER A 3 -7.746 -0.106 -5.480 1.00 0.00 N ATOM 30 CA SER A 3 -7.665 -1.566 -5.315 1.00 0.00 C ATOM 31 C SER A 3 -6.233 -2.098 -5.473 1.00 0.00 C ATOM 32 O SER A 3 -5.806 -2.963 -4.703 1.00 0.00 O ATOM 33 CB SER A 3 -8.590 -2.258 -6.319 1.00 0.00 C ATOM 34 OG SER A 3 -9.937 -1.859 -6.132 1.00 0.00 O ATOM 0 H SER A 3 -8.218 0.184 -6.337 1.00 0.00 H new ATOM 0 HA SER A 3 -7.984 -1.792 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.274 -2.018 -7.334 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.509 -3.339 -6.207 1.00 0.00 H new ATOM 0 HG SER A 3 -10.507 -2.314 -6.787 1.00 0.00 H new ATOM 40 N SER A 4 -5.503 -1.578 -6.469 1.00 0.00 N ATOM 41 CA SER A 4 -4.125 -2.005 -6.725 1.00 0.00 C ATOM 42 C SER A 4 -3.192 -0.810 -6.915 1.00 0.00 C ATOM 43 O SER A 4 -3.609 0.240 -7.414 1.00 0.00 O ATOM 44 CB SER A 4 -4.065 -2.917 -7.955 1.00 0.00 C ATOM 45 OG SER A 4 -4.665 -2.302 -9.082 1.00 0.00 O ATOM 0 H SER A 4 -5.846 -0.862 -7.109 1.00 0.00 H new ATOM 0 HA SER A 4 -3.787 -2.561 -5.851 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.026 -3.159 -8.180 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.572 -3.857 -7.738 1.00 0.00 H new ATOM 0 HG SER A 4 -4.611 -2.906 -9.852 1.00 0.00 H new ATOM 51 N GLY A 5 -1.930 -0.993 -6.510 1.00 0.00 N ATOM 52 CA GLY A 5 -0.927 0.058 -6.632 1.00 0.00 C ATOM 53 C GLY A 5 -0.411 0.538 -5.288 1.00 0.00 C ATOM 54 O GLY A 5 -0.785 -0.006 -4.244 1.00 0.00 O ATOM 0 H GLY A 5 -1.585 -1.859 -6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.091 -0.311 -7.226 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.355 0.901 -7.174 1.00 0.00 H new ATOM 58 N ILE A 6 0.453 1.560 -5.321 1.00 0.00 N ATOM 59 CA ILE A 6 1.033 2.136 -4.103 1.00 0.00 C ATOM 60 C ILE A 6 0.186 3.313 -3.617 1.00 0.00 C ATOM 61 O ILE A 6 -0.377 4.061 -4.422 1.00 0.00 O ATOM 62 CB ILE A 6 2.521 2.589 -4.321 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.431 1.392 -4.723 1.00 0.00 C ATOM 64 CG2 ILE A 6 3.094 3.315 -3.089 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.497 0.237 -3.721 1.00 0.00 C ATOM 0 H ILE A 6 0.767 2.006 -6.183 1.00 0.00 H new ATOM 0 HA ILE A 6 1.035 1.357 -3.340 1.00 0.00 H new ATOM 0 HB ILE A 6 2.510 3.301 -5.147 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.082 1.000 -5.678 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.442 1.767 -4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.125 3.609 -3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.497 4.203 -2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.066 2.648 -2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.159 -0.540 -4.104 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.880 0.603 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.499 -0.176 -3.576 1.00 0.00 H new ATOM 77 N VAL A 7 0.110 3.452 -2.295 1.00 0.00 N ATOM 78 CA VAL A 7 -0.658 4.525 -1.663 1.00 0.00 C ATOM 79 C VAL A 7 0.073 5.090 -0.449 1.00 0.00 C ATOM 80 O VAL A 7 0.792 4.366 0.245 1.00 0.00 O ATOM 81 CB VAL A 7 -2.087 4.064 -1.239 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.992 3.959 -2.454 1.00 0.00 C ATOM 83 CG2 VAL A 7 -2.069 2.733 -0.475 1.00 0.00 C ATOM 0 H VAL A 7 0.575 2.829 -1.635 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.763 5.306 -2.416 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.479 4.822 -0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.985 3.636 -2.141 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.063 4.932 -2.940 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.578 3.233 -3.154 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.087 2.456 -0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.639 1.956 -1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.468 2.840 0.428 1.00 0.00 H new ATOM 93 N ASP A 8 -0.118 6.390 -0.210 1.00 0.00 N ATOM 94 CA ASP A 8 0.488 7.074 0.937 1.00 0.00 C ATOM 95 C ASP A 8 -0.462 7.020 2.143 1.00 0.00 C ATOM 96 O ASP A 8 -0.285 7.742 3.133 1.00 0.00 O ATOM 97 CB ASP A 8 0.818 8.530 0.571 1.00 0.00 C ATOM 98 CG ASP A 8 1.963 8.639 -0.418 1.00 0.00 C ATOM 99 OD1 ASP A 8 3.127 8.729 0.028 1.00 0.00 O ATOM 100 OD2 ASP A 8 1.697 8.633 -1.639 1.00 0.00 O ATOM 0 H ASP A 8 -0.691 6.994 -0.799 1.00 0.00 H new ATOM 0 HA ASP A 8 1.416 6.568 1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.068 9.004 0.149 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.072 9.080 1.477 1.00 0.00 H new ATOM 105 N ALA A 9 -1.460 6.130 2.044 1.00 0.00 N ATOM 106 CA ALA A 9 -2.470 5.949 3.087 1.00 0.00 C ATOM 107 C ALA A 9 -2.638 4.465 3.450 1.00 0.00 C ATOM 108 O ALA A 9 -1.875 3.615 2.982 1.00 0.00 O ATOM 109 CB ALA A 9 -3.794 6.559 2.629 1.00 0.00 C ATOM 0 H ALA A 9 -1.586 5.518 1.238 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.138 6.463 3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.545 6.423 3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.657 7.623 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.125 6.066 1.715 1.00 0.00 H new ATOM 115 N CYS A 10 -3.650 4.165 4.285 1.00 0.00 N ATOM 116 CA CYS A 10 -3.938 2.799 4.743 1.00 0.00 C ATOM 117 C CYS A 10 -5.439 2.632 4.979 1.00 0.00 C ATOM 118 O CYS A 10 -6.015 1.594 4.643 1.00 0.00 O ATOM 119 CB CYS A 10 -3.158 2.484 6.032 1.00 0.00 C ATOM 120 SG CYS A 10 -3.440 0.809 6.700 1.00 0.00 S ATOM 0 H CYS A 10 -4.290 4.866 4.660 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.621 2.099 3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.093 2.608 5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.430 3.215 6.793 1.00 0.00 H new ATOM 125 N SER A 11 -6.058 3.671 5.561 1.00 0.00 N ATOM 126 CA SER A 11 -7.496 3.679 5.842 1.00 0.00 C ATOM 127 C SER A 11 -8.286 4.237 4.654 1.00 0.00 C ATOM 128 O SER A 11 -9.502 4.039 4.561 1.00 0.00 O ATOM 129 CB SER A 11 -7.787 4.508 7.095 1.00 0.00 C ATOM 130 OG SER A 11 -7.118 3.976 8.225 1.00 0.00 O ATOM 0 H SER A 11 -5.576 4.523 5.847 1.00 0.00 H new ATOM 0 HA SER A 11 -7.811 2.649 6.012 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.472 5.539 6.934 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.861 4.528 7.280 1.00 0.00 H new ATOM 0 HG SER A 11 -7.319 4.524 9.012 1.00 0.00 H new ATOM 136 N GLU A 12 -7.578 4.934 3.750 1.00 0.00 N ATOM 137 CA GLU A 12 -8.186 5.521 2.550 1.00 0.00 C ATOM 138 C GLU A 12 -8.182 4.524 1.387 1.00 0.00 C ATOM 139 O GLU A 12 -9.036 4.601 0.498 1.00 0.00 O ATOM 140 CB GLU A 12 -7.451 6.804 2.139 1.00 0.00 C ATOM 141 CG GLU A 12 -7.672 7.985 3.082 1.00 0.00 C ATOM 142 CD GLU A 12 -9.000 8.687 2.855 1.00 0.00 C ATOM 143 OE1 GLU A 12 -9.997 8.290 3.492 1.00 0.00 O ATOM 144 OE2 GLU A 12 -9.039 9.632 2.039 1.00 0.00 O ATOM 0 H GLU A 12 -6.576 5.104 3.831 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.220 5.769 2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.383 6.594 2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.774 7.089 1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.625 7.633 4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.862 8.702 2.953 1.00 0.00 H new ATOM 151 N CYS A 13 -7.212 3.590 1.404 1.00 0.00 N ATOM 152 CA CYS A 13 -7.095 2.557 0.361 1.00 0.00 C ATOM 153 C CYS A 13 -8.177 1.479 0.538 1.00 0.00 C ATOM 154 O CYS A 13 -8.805 1.395 1.598 1.00 0.00 O ATOM 155 CB CYS A 13 -5.701 1.914 0.403 1.00 0.00 C ATOM 156 SG CYS A 13 -5.214 1.096 -1.156 1.00 0.00 S ATOM 0 H CYS A 13 -6.498 3.531 2.130 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.237 3.034 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.965 2.681 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.674 1.182 1.210 1.00 0.00 H new ATOM 161 N CYS A 14 -8.385 0.658 -0.505 1.00 0.00 N ATOM 162 CA CYS A 14 -9.394 -0.416 -0.477 1.00 0.00 C ATOM 163 C CYS A 14 -8.952 -1.617 0.379 1.00 0.00 C ATOM 164 O CYS A 14 -9.707 -2.584 0.537 1.00 0.00 O ATOM 165 CB CYS A 14 -9.700 -0.878 -1.906 1.00 0.00 C ATOM 166 SG CYS A 14 -11.217 -0.161 -2.618 1.00 0.00 S ATOM 0 H CYS A 14 -7.866 0.718 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.293 -0.005 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.856 -0.622 -2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.788 -1.964 -1.913 1.00 0.00 H new ATOM 171 N GLU A 15 -7.733 -1.544 0.931 1.00 0.00 N ATOM 172 CA GLU A 15 -7.186 -2.611 1.767 1.00 0.00 C ATOM 173 C GLU A 15 -7.087 -2.148 3.242 1.00 0.00 C ATOM 174 O GLU A 15 -6.020 -1.711 3.688 1.00 0.00 O ATOM 175 CB GLU A 15 -5.814 -3.040 1.223 1.00 0.00 C ATOM 176 CG GLU A 15 -5.486 -4.509 1.454 1.00 0.00 C ATOM 177 CD GLU A 15 -4.306 -4.980 0.625 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.519 -5.783 -0.306 1.00 0.00 O ATOM 179 OE2 GLU A 15 -3.169 -4.543 0.905 1.00 0.00 O ATOM 0 H GLU A 15 -7.106 -0.749 0.810 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.854 -3.472 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.779 -2.835 0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.042 -2.428 1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.270 -4.667 2.510 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.360 -5.115 1.213 1.00 0.00 H new ATOM 186 N PRO A 16 -8.213 -2.210 4.020 1.00 0.00 N ATOM 187 CA PRO A 16 -8.234 -1.795 5.434 1.00 0.00 C ATOM 188 C PRO A 16 -7.766 -2.890 6.404 1.00 0.00 C ATOM 189 O PRO A 16 -7.128 -2.590 7.418 1.00 0.00 O ATOM 190 CB PRO A 16 -9.716 -1.461 5.692 1.00 0.00 C ATOM 191 CG PRO A 16 -10.455 -1.763 4.420 1.00 0.00 C ATOM 192 CD PRO A 16 -9.559 -2.643 3.597 1.00 0.00 C ATOM 0 HA PRO A 16 -7.548 -0.965 5.605 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.108 -2.055 6.518 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.834 -0.413 5.969 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.400 -2.263 4.631 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.693 -0.844 3.884 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.729 -3.700 3.802 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.716 -2.496 2.528 1.00 0.00 H new ATOM 200 N ASP A 17 -8.088 -4.153 6.084 1.00 0.00 N ATOM 201 CA ASP A 17 -7.719 -5.295 6.932 1.00 0.00 C ATOM 202 C ASP A 17 -6.351 -5.871 6.551 1.00 0.00 C ATOM 203 O ASP A 17 -5.524 -6.137 7.428 1.00 0.00 O ATOM 204 CB ASP A 17 -8.791 -6.390 6.851 1.00 0.00 C ATOM 205 CG ASP A 17 -10.089 -5.990 7.527 1.00 0.00 C ATOM 206 OD1 ASP A 17 -10.959 -5.410 6.843 1.00 0.00 O ATOM 207 OD2 ASP A 17 -10.235 -6.256 8.737 1.00 0.00 O ATOM 0 H ASP A 17 -8.604 -4.408 5.242 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.652 -4.931 7.957 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.988 -6.623 5.805 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.410 -7.300 7.314 1.00 0.00 H new ATOM 212 N LYS A 18 -6.125 -6.059 5.245 1.00 0.00 N ATOM 213 CA LYS A 18 -4.861 -6.604 4.742 1.00 0.00 C ATOM 214 C LYS A 18 -3.903 -5.468 4.331 1.00 0.00 C ATOM 215 O LYS A 18 -3.182 -5.570 3.331 1.00 0.00 O ATOM 216 CB LYS A 18 -5.142 -7.553 3.564 1.00 0.00 C ATOM 217 CG LYS A 18 -4.109 -8.661 3.401 1.00 0.00 C ATOM 218 CD LYS A 18 -4.452 -9.574 2.232 1.00 0.00 C ATOM 219 CE LYS A 18 -3.427 -10.688 2.068 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.558 -11.735 3.121 1.00 0.00 N ATOM 0 H LYS A 18 -6.805 -5.840 4.516 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.373 -7.170 5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.125 -8.004 3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.183 -6.971 2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.124 -8.222 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.054 -9.247 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.440 -10.008 2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.502 -8.987 1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.545 -11.146 1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.424 -10.264 2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.840 -12.472 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.419 -11.305 4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.506 -12.160 3.072 1.00 0.00 H new ATOM 234 N CYS A 19 -3.885 -4.398 5.140 1.00 0.00 N ATOM 235 CA CYS A 19 -3.038 -3.227 4.888 1.00 0.00 C ATOM 236 C CYS A 19 -1.601 -3.463 5.366 1.00 0.00 C ATOM 237 O CYS A 19 -1.361 -3.704 6.554 1.00 0.00 O ATOM 238 CB CYS A 19 -3.635 -1.998 5.584 1.00 0.00 C ATOM 239 SG CYS A 19 -2.767 -0.432 5.241 1.00 0.00 S ATOM 0 H CYS A 19 -4.455 -4.322 5.983 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.005 -3.054 3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.676 -1.895 5.279 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.634 -2.170 6.660 1.00 0.00 H new ATOM 244 N ILE A 20 -0.658 -3.399 4.419 1.00 0.00 N ATOM 245 CA ILE A 20 0.765 -3.599 4.715 1.00 0.00 C ATOM 246 C ILE A 20 1.516 -2.272 4.574 1.00 0.00 C ATOM 247 O ILE A 20 1.101 -1.396 3.809 1.00 0.00 O ATOM 248 CB ILE A 20 1.429 -4.670 3.787 1.00 0.00 C ATOM 249 CG1 ILE A 20 0.476 -5.839 3.485 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.711 -5.216 4.416 1.00 0.00 C ATOM 251 CD1 ILE A 20 -0.322 -5.661 2.211 1.00 0.00 C ATOM 0 H ILE A 20 -0.856 -3.209 3.437 1.00 0.00 H new ATOM 0 HA ILE A 20 0.829 -3.967 5.739 1.00 0.00 H new ATOM 0 HB ILE A 20 1.667 -4.168 2.849 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.056 -6.759 3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.213 -5.959 4.321 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.154 -5.959 3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.417 -4.400 4.570 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.477 -5.679 5.374 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.971 -6.524 2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.929 -4.759 2.285 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.359 -5.571 1.365 1.00 0.00 H new ATOM 263 N ILE A 21 2.620 -2.143 5.313 1.00 0.00 N ATOM 264 CA ILE A 21 3.435 -0.924 5.286 1.00 0.00 C ATOM 265 C ILE A 21 4.666 -1.129 4.388 1.00 0.00 C ATOM 266 O ILE A 21 5.691 -1.651 4.834 1.00 0.00 O ATOM 267 CB ILE A 21 3.880 -0.470 6.720 1.00 0.00 C ATOM 268 CG1 ILE A 21 2.725 -0.572 7.730 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.408 0.964 6.702 1.00 0.00 C ATOM 270 CD1 ILE A 21 2.682 -1.888 8.480 1.00 0.00 C ATOM 0 H ILE A 21 2.971 -2.868 5.939 1.00 0.00 H new ATOM 0 HA ILE A 21 2.812 -0.129 4.876 1.00 0.00 H new ATOM 0 HB ILE A 21 4.678 -1.144 7.031 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.811 0.243 8.449 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.781 -0.434 7.203 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.709 1.253 7.709 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.267 1.027 6.034 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.625 1.636 6.351 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.841 -1.884 9.173 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.564 -2.707 7.771 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.610 -2.020 9.036 1.00 0.00 H new ATOM 282 N MET A 22 4.525 -0.708 3.109 1.00 0.00 N ATOM 283 CA MET A 22 5.577 -0.786 2.053 1.00 0.00 C ATOM 284 C MET A 22 6.279 -2.158 1.955 1.00 0.00 C ATOM 285 O MET A 22 6.670 -2.744 2.967 1.00 0.00 O ATOM 286 CB MET A 22 6.619 0.357 2.196 1.00 0.00 C ATOM 287 CG MET A 22 7.466 0.350 3.472 1.00 0.00 C ATOM 288 SD MET A 22 8.827 -0.832 3.406 1.00 0.00 S ATOM 289 CE MET A 22 9.578 -0.574 5.011 1.00 0.00 C ATOM 0 H MET A 22 3.657 -0.294 2.769 1.00 0.00 H new ATOM 0 HA MET A 22 5.040 -0.658 1.113 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.292 0.315 1.339 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.091 1.309 2.141 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.867 1.349 3.641 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.828 0.115 4.324 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.437 -1.236 5.121 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.905 0.462 5.097 1.00 0.00 H new ATOM 0 HE3 MET A 22 8.850 -0.791 5.793 1.00 0.00 H new ATOM 299 N LEU A 23 6.445 -2.648 0.721 1.00 0.00 N ATOM 300 CA LEU A 23 7.112 -3.932 0.484 1.00 0.00 C ATOM 301 C LEU A 23 8.149 -3.838 -0.659 1.00 0.00 C ATOM 302 O LEU A 23 9.325 -4.123 -0.416 1.00 0.00 O ATOM 303 CB LEU A 23 6.078 -5.059 0.223 1.00 0.00 C ATOM 304 CG LEU A 23 6.475 -6.114 -0.830 1.00 0.00 C ATOM 305 CD1 LEU A 23 7.187 -7.288 -0.174 1.00 0.00 C ATOM 306 CD2 LEU A 23 5.250 -6.588 -1.599 1.00 0.00 C ATOM 0 H LEU A 23 6.128 -2.176 -0.126 1.00 0.00 H new ATOM 0 HA LEU A 23 7.660 -4.188 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.884 -5.571 1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.140 -4.599 -0.089 1.00 0.00 H new ATOM 0 HG LEU A 23 7.165 -5.651 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.458 -8.020 -0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.088 -6.934 0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.525 -7.752 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.549 -7.332 -2.337 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.535 -7.032 -0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.787 -5.740 -2.105 1.00 0.00 H new ATOM 318 N PRO A 24 7.761 -3.441 -1.920 1.00 0.00 N ATOM 319 CA PRO A 24 8.709 -3.378 -3.034 1.00 0.00 C ATOM 320 C PRO A 24 9.468 -2.043 -3.118 1.00 0.00 C ATOM 321 O PRO A 24 9.968 -1.657 -4.182 1.00 0.00 O ATOM 322 CB PRO A 24 7.814 -3.584 -4.274 1.00 0.00 C ATOM 323 CG PRO A 24 6.390 -3.530 -3.796 1.00 0.00 C ATOM 324 CD PRO A 24 6.421 -3.023 -2.379 1.00 0.00 C ATOM 0 HA PRO A 24 9.499 -4.122 -2.929 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.001 -2.810 -5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.026 -4.542 -4.749 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.795 -2.871 -4.429 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.930 -4.517 -3.843 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.295 -1.941 -2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.629 -3.463 -1.773 1.00 0.00 H new ATOM 332 N THR A 25 9.562 -1.364 -1.974 1.00 0.00 N ATOM 333 CA THR A 25 10.233 -0.062 -1.880 1.00 0.00 C ATOM 334 C THR A 25 10.902 0.121 -0.519 1.00 0.00 C ATOM 335 O THR A 25 10.379 -0.333 0.503 1.00 0.00 O ATOM 336 CB THR A 25 9.247 1.106 -2.107 1.00 0.00 C ATOM 337 OG1 THR A 25 8.039 0.884 -1.367 1.00 0.00 O ATOM 338 CG2 THR A 25 8.921 1.274 -3.585 1.00 0.00 C ATOM 0 H THR A 25 9.178 -1.697 -1.090 1.00 0.00 H new ATOM 0 HA THR A 25 10.990 -0.049 -2.664 1.00 0.00 H new ATOM 0 HB THR A 25 9.725 2.020 -1.756 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.267 1.005 -1.958 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.225 2.103 -3.712 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.837 1.481 -4.138 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.467 0.358 -3.964 1.00 0.00 H new ATOM 346 N TRP A 26 12.065 0.793 -0.521 1.00 0.00 N ATOM 347 CA TRP A 26 12.837 1.058 0.714 1.00 0.00 C ATOM 348 C TRP A 26 12.186 2.143 1.610 1.00 0.00 C ATOM 349 O TRP A 26 12.042 1.906 2.814 1.00 0.00 O ATOM 350 CB TRP A 26 14.295 1.454 0.384 1.00 0.00 C ATOM 351 CG TRP A 26 14.792 0.897 -0.922 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.431 1.317 -2.169 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.726 -0.177 -1.117 1.00 0.00 C ATOM 354 NE1 TRP A 26 15.048 0.561 -3.119 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.862 -0.355 -2.506 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.458 -1.006 -0.257 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.696 -1.327 -3.056 1.00 0.00 C ATOM 358 CZ3 TRP A 26 17.286 -1.967 -0.804 1.00 0.00 C ATOM 359 CH2 TRP A 26 17.400 -2.120 -2.192 1.00 0.00 C ATOM 0 H TRP A 26 12.497 1.166 -1.367 1.00 0.00 H new ATOM 0 HA TRP A 26 12.835 0.125 1.278 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.370 2.541 0.357 1.00 0.00 H new ATOM 0 HB3 TRP A 26 14.946 1.110 1.187 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.753 2.132 -2.373 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.924 0.661 -4.126 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.376 -0.896 0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 16.783 -1.450 -4.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.855 -2.611 -0.150 1.00 0.00 H new ATOM 0 HH2 TRP A 26 18.057 -2.880 -2.588 1.00 0.00 H new ATOM 370 N PRO A 27 11.774 3.348 1.072 1.00 0.00 N ATOM 371 CA PRO A 27 11.148 4.411 1.894 1.00 0.00 C ATOM 372 C PRO A 27 9.705 4.062 2.319 1.00 0.00 C ATOM 373 O PRO A 27 9.133 3.105 1.787 1.00 0.00 O ATOM 374 CB PRO A 27 11.149 5.643 0.966 1.00 0.00 C ATOM 375 CG PRO A 27 12.011 5.278 -0.194 1.00 0.00 C ATOM 376 CD PRO A 27 11.882 3.794 -0.336 1.00 0.00 C ATOM 0 HA PRO A 27 11.690 4.564 2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.138 5.888 0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.539 6.521 1.482 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.686 5.789 -1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.047 5.567 -0.019 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.004 3.517 -0.919 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.747 3.357 -0.835 1.00 0.00 H new ATOM 384 N PRO A 28 9.081 4.824 3.283 1.00 0.00 N ATOM 385 CA PRO A 28 7.698 4.551 3.749 1.00 0.00 C ATOM 386 C PRO A 28 6.652 4.601 2.626 1.00 0.00 C ATOM 387 O PRO A 28 6.480 5.628 1.960 1.00 0.00 O ATOM 388 CB PRO A 28 7.431 5.661 4.777 1.00 0.00 C ATOM 389 CG PRO A 28 8.775 6.123 5.211 1.00 0.00 C ATOM 390 CD PRO A 28 9.661 5.988 4.007 1.00 0.00 C ATOM 0 HA PRO A 28 7.616 3.542 4.153 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.858 6.477 4.336 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.853 5.285 5.621 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.741 7.156 5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.147 5.521 6.040 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.648 6.890 3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.699 5.810 4.289 1.00 0.00 H new ATOM 398 N ARG A 29 5.971 3.463 2.426 1.00 0.00 N ATOM 399 CA ARG A 29 4.929 3.322 1.398 1.00 0.00 C ATOM 400 C ARG A 29 3.852 2.315 1.852 1.00 0.00 C ATOM 401 O ARG A 29 3.808 1.942 3.028 1.00 0.00 O ATOM 402 CB ARG A 29 5.553 2.913 0.048 1.00 0.00 C ATOM 403 CG ARG A 29 6.011 4.100 -0.784 1.00 0.00 C ATOM 404 CD ARG A 29 6.773 3.660 -2.022 1.00 0.00 C ATOM 405 NE ARG A 29 7.072 4.788 -2.913 1.00 0.00 N ATOM 406 CZ ARG A 29 8.301 5.140 -3.319 1.00 0.00 C ATOM 407 NH1 ARG A 29 9.380 4.464 -2.927 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.449 6.179 -4.128 1.00 0.00 N ATOM 0 H ARG A 29 6.127 2.615 2.972 1.00 0.00 H new ATOM 0 HA ARG A 29 4.442 4.287 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.404 2.257 0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.824 2.337 -0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.145 4.691 -1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.645 4.746 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.704 3.178 -1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.188 2.916 -2.563 1.00 0.00 H new ATOM 0 HE ARG A 29 6.286 5.346 -3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.281 3.661 -2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.305 4.749 -3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.632 6.705 -4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.380 6.453 -4.441 1.00 0.00 H new ATOM 422 N TYR A 30 2.984 1.891 0.913 1.00 0.00 N ATOM 423 CA TYR A 30 1.885 0.948 1.197 1.00 0.00 C ATOM 424 C TYR A 30 1.510 0.170 -0.066 1.00 0.00 C ATOM 425 O TYR A 30 1.787 0.621 -1.182 1.00 0.00 O ATOM 426 CB TYR A 30 0.637 1.688 1.716 1.00 0.00 C ATOM 427 CG TYR A 30 0.793 2.293 3.096 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.124 3.634 3.249 1.00 0.00 C ATOM 429 CD2 TYR A 30 0.602 1.529 4.239 1.00 0.00 C ATOM 430 CE1 TYR A 30 1.260 4.195 4.504 1.00 0.00 C ATOM 431 CE2 TYR A 30 0.737 2.084 5.498 1.00 0.00 C ATOM 432 CZ TYR A 30 1.067 3.417 5.625 1.00 0.00 C ATOM 433 OH TYR A 30 1.201 3.972 6.877 1.00 0.00 O ATOM 0 H TYR A 30 3.025 2.192 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 30 2.235 0.259 1.966 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.382 2.481 1.013 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.202 0.992 1.731 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.277 4.247 2.373 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.344 0.485 4.143 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.517 5.239 4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.585 1.477 6.378 1.00 0.00 H new ATOM 0 HH TYR A 30 1.031 3.288 7.558 1.00 0.00 H new ATOM 443 N VAL A 31 0.876 -0.998 0.117 1.00 0.00 N ATOM 444 CA VAL A 31 0.454 -1.838 -1.013 1.00 0.00 C ATOM 445 C VAL A 31 -0.991 -2.313 -0.825 1.00 0.00 C ATOM 446 O VAL A 31 -1.408 -2.649 0.288 1.00 0.00 O ATOM 447 CB VAL A 31 1.377 -3.084 -1.219 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.099 -3.766 -2.559 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.854 -2.716 -1.133 1.00 0.00 C ATOM 0 H VAL A 31 0.645 -1.381 1.034 1.00 0.00 H new ATOM 0 HA VAL A 31 0.531 -1.212 -1.902 1.00 0.00 H new ATOM 0 HB VAL A 31 1.146 -3.779 -0.411 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.757 -4.628 -2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.060 -4.095 -2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.282 -3.062 -3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.461 -3.609 -1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.092 -1.983 -1.904 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.067 -2.292 -0.152 1.00 0.00 H new ATOM 459 N CYS A 32 -1.733 -2.329 -1.936 1.00 0.00 N ATOM 460 CA CYS A 32 -3.126 -2.777 -1.958 1.00 0.00 C ATOM 461 C CYS A 32 -3.328 -3.732 -3.136 1.00 0.00 C ATOM 462 O CYS A 32 -3.092 -3.358 -4.289 1.00 0.00 O ATOM 463 CB CYS A 32 -4.083 -1.580 -2.063 1.00 0.00 C ATOM 464 SG CYS A 32 -4.139 -0.527 -0.571 1.00 0.00 S ATOM 0 H CYS A 32 -1.383 -2.031 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.349 -3.298 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.787 -0.967 -2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.087 -1.950 -2.270 1.00 0.00 H new ATOM 469 N SER A 33 -3.748 -4.967 -2.839 1.00 0.00 N ATOM 470 CA SER A 33 -3.956 -5.988 -3.876 1.00 0.00 C ATOM 471 C SER A 33 -5.360 -6.595 -3.824 1.00 0.00 C ATOM 472 O SER A 33 -5.615 -7.673 -4.379 1.00 0.00 O ATOM 473 CB SER A 33 -2.906 -7.083 -3.727 1.00 0.00 C ATOM 474 OG SER A 33 -1.612 -6.602 -4.045 1.00 0.00 O ATOM 0 H SER A 33 -3.951 -5.285 -1.891 1.00 0.00 H new ATOM 0 HA SER A 33 -3.855 -5.501 -4.846 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.915 -7.461 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.155 -7.920 -4.379 1.00 0.00 H new ATOM 0 HG SER A 33 -0.959 -7.325 -3.939 1.00 0.00 H new ATOM 480 N VAL A 34 -6.264 -5.878 -3.177 1.00 0.00 N ATOM 481 CA VAL A 34 -7.658 -6.298 -3.025 1.00 0.00 C ATOM 482 C VAL A 34 -8.519 -5.854 -4.215 1.00 0.00 C ATOM 483 O VAL A 34 -8.732 -4.633 -4.375 1.00 0.00 O ATOM 484 CB VAL A 34 -8.279 -5.774 -1.700 1.00 0.00 C ATOM 485 CG1 VAL A 34 -7.859 -6.655 -0.533 1.00 0.00 C ATOM 486 CG2 VAL A 34 -7.908 -4.314 -1.424 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.970 -6.736 -4.977 1.00 0.00 O ATOM 0 H VAL A 34 -6.055 -4.981 -2.738 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.648 -7.387 -2.993 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.362 -5.818 -1.812 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.302 -6.275 0.388 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.201 -7.675 -0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.773 -6.647 -0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.365 -3.993 -0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.824 -4.222 -1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.270 -3.686 -2.238 1.00 0.00 H new TER 497 VAL A 34