USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 199 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 VAL N :NH3+ -114:sc= -1.94! (180deg=-2.69!) USER MOD Single : A 3 HIS : no HE2:sc= -9.72! C(o=-9.7!,f=-10!) USER MOD Single : A 8 THR OG1 : rot 180:sc=9.86e-05 USER MOD Single : A 14 THR OG1 : rot 41:sc= -0.552 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -10:sc= 0.428 USER MOD Single : A 19 SER OG : rot 132:sc= 1.41 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -1.08! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.533 6.643 0.854 1.00 0.00 N ATOM 2 CA VAL A 1 8.316 5.798 1.049 1.00 0.00 C ATOM 3 C VAL A 1 7.636 5.532 -0.297 1.00 0.00 C ATOM 4 O VAL A 1 7.733 6.318 -1.219 1.00 0.00 O ATOM 5 CB VAL A 1 7.398 6.622 1.955 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.076 6.832 3.310 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.124 7.980 1.306 1.00 0.00 C ATOM 0 H1 VAL A 1 10.381 6.092 1.097 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.590 6.946 -0.139 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.477 7.480 1.469 1.00 0.00 H new ATOM 0 HA VAL A 1 8.555 4.828 1.484 1.00 0.00 H new ATOM 0 HB VAL A 1 6.456 6.092 2.097 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.423 7.419 3.956 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.271 5.865 3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.018 7.362 3.167 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.470 8.566 1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.065 8.512 1.163 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.641 7.831 0.340 1.00 0.00 H new ATOM 19 N ILE A 2 6.951 4.427 -0.419 1.00 0.00 N ATOM 20 CA ILE A 2 6.269 4.111 -1.707 1.00 0.00 C ATOM 21 C ILE A 2 4.979 4.925 -1.839 1.00 0.00 C ATOM 22 O ILE A 2 4.306 5.203 -0.866 1.00 0.00 O ATOM 23 CB ILE A 2 5.954 2.617 -1.631 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.257 1.827 -1.485 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.233 2.182 -2.908 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.236 2.247 -2.583 1.00 0.00 C ATOM 0 H ILE A 2 6.834 3.730 0.317 1.00 0.00 H new ATOM 0 HA ILE A 2 6.887 4.355 -2.571 1.00 0.00 H new ATOM 0 HB ILE A 2 5.315 2.424 -0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.696 2.008 -0.504 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.056 0.758 -1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.008 1.117 -2.854 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.305 2.744 -3.011 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.872 2.375 -3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.163 1.684 -2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.796 2.044 -3.560 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.447 3.313 -2.495 1.00 0.00 H new ATOM 38 N HIS A 3 4.629 5.305 -3.036 1.00 0.00 N ATOM 39 CA HIS A 3 3.382 6.100 -3.234 1.00 0.00 C ATOM 40 C HIS A 3 2.628 5.597 -4.468 1.00 0.00 C ATOM 41 O HIS A 3 2.755 6.138 -5.548 1.00 0.00 O ATOM 42 CB HIS A 3 3.858 7.536 -3.448 1.00 0.00 C ATOM 43 CG HIS A 3 3.720 8.307 -2.164 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.525 8.899 -1.783 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.617 8.592 -1.166 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.735 9.505 -0.599 1.00 0.00 C ATOM 47 NE2 HIS A 3 3.993 9.348 -0.178 1.00 0.00 N ATOM 0 H HIS A 3 5.152 5.100 -3.887 1.00 0.00 H new ATOM 0 HA HIS A 3 2.700 6.018 -2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.897 7.541 -3.777 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.272 8.011 -4.235 1.00 0.00 H new ATOM 0 HD1 HIS A 3 1.648 8.879 -2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.650 8.278 -1.149 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.978 10.052 -0.056 1.00 0.00 H new ATOM 55 N CYS A 4 1.849 4.562 -4.316 1.00 0.00 N ATOM 56 CA CYS A 4 1.093 4.019 -5.482 1.00 0.00 C ATOM 57 C CYS A 4 -0.052 4.963 -5.864 1.00 0.00 C ATOM 58 O CYS A 4 -0.417 5.074 -7.017 1.00 0.00 O ATOM 59 CB CYS A 4 0.540 2.676 -5.004 1.00 0.00 C ATOM 60 SG CYS A 4 1.558 1.336 -5.671 1.00 0.00 S ATOM 0 H CYS A 4 1.703 4.068 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 4 1.723 3.913 -6.365 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.537 2.638 -3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.494 2.559 -5.329 1.00 0.00 H new ATOM 65 N ASP A 5 -0.622 5.643 -4.906 1.00 0.00 N ATOM 66 CA ASP A 5 -1.745 6.575 -5.222 1.00 0.00 C ATOM 67 C ASP A 5 -1.348 8.018 -4.895 1.00 0.00 C ATOM 68 O ASP A 5 -0.826 8.732 -5.728 1.00 0.00 O ATOM 69 CB ASP A 5 -2.898 6.121 -4.328 1.00 0.00 C ATOM 70 CG ASP A 5 -3.673 5.002 -5.027 1.00 0.00 C ATOM 71 OD1 ASP A 5 -3.073 3.977 -5.304 1.00 0.00 O ATOM 72 OD2 ASP A 5 -4.852 5.191 -5.276 1.00 0.00 O ATOM 0 H ASP A 5 -0.361 5.595 -3.921 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.013 6.553 -6.278 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.514 5.769 -3.371 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.561 6.960 -4.116 1.00 0.00 H new ATOM 77 N ALA A 6 -1.595 8.455 -3.690 1.00 0.00 N ATOM 78 CA ALA A 6 -1.235 9.854 -3.316 1.00 0.00 C ATOM 79 C ALA A 6 -1.432 10.071 -1.813 1.00 0.00 C ATOM 80 O ALA A 6 -0.715 10.826 -1.186 1.00 0.00 O ATOM 81 CB ALA A 6 -2.198 10.735 -4.110 1.00 0.00 C ATOM 0 H ALA A 6 -2.030 7.905 -2.949 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.192 10.082 -3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.998 11.784 -3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.060 10.555 -5.176 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.224 10.495 -3.831 1.00 0.00 H new ATOM 87 N ALA A 7 -2.398 9.416 -1.229 1.00 0.00 N ATOM 88 CA ALA A 7 -2.638 9.588 0.233 1.00 0.00 C ATOM 89 C ALA A 7 -2.011 8.430 1.012 1.00 0.00 C ATOM 90 O ALA A 7 -0.907 8.531 1.511 1.00 0.00 O ATOM 91 CB ALA A 7 -4.159 9.576 0.387 1.00 0.00 C ATOM 0 H ALA A 7 -3.031 8.770 -1.700 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.195 10.506 0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.419 9.698 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.590 10.394 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.554 8.628 0.023 1.00 0.00 H new ATOM 97 N THR A 8 -2.703 7.329 1.118 1.00 0.00 N ATOM 98 CA THR A 8 -2.139 6.166 1.862 1.00 0.00 C ATOM 99 C THR A 8 -0.741 5.831 1.336 1.00 0.00 C ATOM 100 O THR A 8 -0.584 5.299 0.255 1.00 0.00 O ATOM 101 CB THR A 8 -3.107 5.015 1.585 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.418 5.394 1.979 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.673 3.780 2.375 1.00 0.00 C ATOM 0 H THR A 8 -3.632 7.184 0.723 1.00 0.00 H new ATOM 0 HA THR A 8 -2.037 6.366 2.929 1.00 0.00 H new ATOM 0 HB THR A 8 -3.100 4.784 0.520 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.039 4.657 1.800 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.364 2.960 2.177 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.667 3.489 2.072 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.678 4.009 3.441 1.00 0.00 H new ATOM 111 N ILE A 9 0.278 6.144 2.090 1.00 0.00 N ATOM 112 CA ILE A 9 1.666 5.851 1.627 1.00 0.00 C ATOM 113 C ILE A 9 2.102 4.462 2.099 1.00 0.00 C ATOM 114 O ILE A 9 1.492 3.870 2.967 1.00 0.00 O ATOM 115 CB ILE A 9 2.537 6.932 2.271 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.828 8.287 2.179 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.878 7.010 1.537 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.761 9.387 2.689 1.00 0.00 C ATOM 0 H ILE A 9 0.210 6.589 3.005 1.00 0.00 H new ATOM 0 HA ILE A 9 1.746 5.856 0.540 1.00 0.00 H new ATOM 0 HB ILE A 9 2.707 6.682 3.318 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.540 8.489 1.147 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.911 8.271 2.769 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.499 7.780 1.995 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.385 6.048 1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.706 7.258 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.257 10.351 2.624 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.027 9.186 3.727 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.665 9.408 2.080 1.00 0.00 H new ATOM 130 N CYS A 10 3.155 3.939 1.535 1.00 0.00 N ATOM 131 CA CYS A 10 3.634 2.589 1.949 1.00 0.00 C ATOM 132 C CYS A 10 5.150 2.612 2.161 1.00 0.00 C ATOM 133 O CYS A 10 5.869 3.246 1.415 1.00 0.00 O ATOM 134 CB CYS A 10 3.271 1.669 0.782 1.00 0.00 C ATOM 135 SG CYS A 10 1.475 1.476 0.704 1.00 0.00 S ATOM 0 H CYS A 10 3.706 4.389 0.804 1.00 0.00 H new ATOM 0 HA CYS A 10 3.186 2.258 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.644 2.086 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.747 0.697 0.910 1.00 0.00 H new ATOM 140 N PRO A 11 5.586 1.919 3.178 1.00 0.00 N ATOM 141 CA PRO A 11 7.028 1.863 3.488 1.00 0.00 C ATOM 142 C PRO A 11 7.757 0.970 2.480 1.00 0.00 C ATOM 143 O PRO A 11 7.146 0.335 1.644 1.00 0.00 O ATOM 144 CB PRO A 11 7.076 1.258 4.886 1.00 0.00 C ATOM 145 CG PRO A 11 5.803 0.475 5.018 1.00 0.00 C ATOM 146 CD PRO A 11 4.780 1.130 4.116 1.00 0.00 C ATOM 0 HA PRO A 11 7.514 2.838 3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.948 0.616 5.008 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.142 2.034 5.649 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.959 -0.565 4.731 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.458 0.472 6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.174 0.388 3.595 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.095 1.761 4.682 1.00 0.00 H new ATOM 154 N ASP A 12 9.058 0.921 2.550 1.00 0.00 N ATOM 155 CA ASP A 12 9.826 0.074 1.591 1.00 0.00 C ATOM 156 C ASP A 12 9.740 -1.402 1.992 1.00 0.00 C ATOM 157 O ASP A 12 9.577 -1.733 3.149 1.00 0.00 O ATOM 158 CB ASP A 12 11.266 0.572 1.694 1.00 0.00 C ATOM 159 CG ASP A 12 11.303 2.083 1.454 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.614 2.792 2.168 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.020 2.504 0.562 1.00 0.00 O ATOM 0 H ASP A 12 9.624 1.430 3.229 1.00 0.00 H new ATOM 0 HA ASP A 12 9.437 0.147 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.673 0.340 2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.892 0.062 0.962 1.00 0.00 H new ATOM 166 N GLY A 13 9.854 -2.289 1.042 1.00 0.00 N ATOM 167 CA GLY A 13 9.785 -3.743 1.366 1.00 0.00 C ATOM 168 C GLY A 13 8.336 -4.222 1.270 1.00 0.00 C ATOM 169 O GLY A 13 8.057 -5.402 1.344 1.00 0.00 O ATOM 0 H GLY A 13 9.992 -2.070 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.412 -4.309 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.172 -3.921 2.369 1.00 0.00 H new ATOM 173 N THR A 14 7.410 -3.318 1.103 1.00 0.00 N ATOM 174 CA THR A 14 5.979 -3.728 0.996 1.00 0.00 C ATOM 175 C THR A 14 5.425 -3.355 -0.382 1.00 0.00 C ATOM 176 O THR A 14 6.023 -2.596 -1.118 1.00 0.00 O ATOM 177 CB THR A 14 5.253 -2.940 2.085 1.00 0.00 C ATOM 178 OG1 THR A 14 5.805 -1.633 2.170 1.00 0.00 O ATOM 179 CG2 THR A 14 5.413 -3.650 3.429 1.00 0.00 C ATOM 0 H THR A 14 7.581 -2.315 1.036 1.00 0.00 H new ATOM 0 HA THR A 14 5.852 -4.804 1.116 1.00 0.00 H new ATOM 0 HB THR A 14 4.194 -2.874 1.837 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.973 -1.290 1.268 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.894 -3.085 4.203 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.988 -4.652 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.471 -3.721 3.680 1.00 0.00 H new ATOM 187 N THR A 15 4.285 -3.879 -0.731 1.00 0.00 N ATOM 188 CA THR A 15 3.687 -3.550 -2.059 1.00 0.00 C ATOM 189 C THR A 15 2.280 -2.975 -1.882 1.00 0.00 C ATOM 190 O THR A 15 1.396 -3.624 -1.360 1.00 0.00 O ATOM 191 CB THR A 15 3.623 -4.881 -2.809 1.00 0.00 C ATOM 192 OG1 THR A 15 3.257 -4.643 -4.162 1.00 0.00 O ATOM 193 CG2 THR A 15 2.583 -5.790 -2.151 1.00 0.00 C ATOM 0 H THR A 15 3.739 -4.521 -0.156 1.00 0.00 H new ATOM 0 HA THR A 15 4.272 -2.804 -2.596 1.00 0.00 H new ATOM 0 HB THR A 15 4.599 -5.365 -2.775 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.217 -5.495 -4.645 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.538 -6.738 -2.686 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.863 -5.972 -1.113 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.606 -5.308 -2.184 1.00 0.00 H new ATOM 201 N CYS A 16 2.063 -1.766 -2.318 1.00 0.00 N ATOM 202 CA CYS A 16 0.708 -1.159 -2.178 1.00 0.00 C ATOM 203 C CYS A 16 -0.357 -2.117 -2.713 1.00 0.00 C ATOM 204 O CYS A 16 -0.075 -2.997 -3.504 1.00 0.00 O ATOM 205 CB CYS A 16 0.755 0.115 -3.023 1.00 0.00 C ATOM 206 SG CYS A 16 0.841 -0.327 -4.775 1.00 0.00 S ATOM 0 H CYS A 16 2.762 -1.172 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 16 0.455 -0.950 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.130 0.723 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.621 0.716 -2.746 1.00 0.00 H new ATOM 211 N SER A 17 -1.579 -1.955 -2.291 1.00 0.00 N ATOM 212 CA SER A 17 -2.662 -2.857 -2.776 1.00 0.00 C ATOM 213 C SER A 17 -4.029 -2.286 -2.395 1.00 0.00 C ATOM 214 O SER A 17 -4.185 -1.656 -1.369 1.00 0.00 O ATOM 215 CB SER A 17 -2.419 -4.185 -2.062 1.00 0.00 C ATOM 216 OG SER A 17 -1.257 -4.803 -2.599 1.00 0.00 O ATOM 0 H SER A 17 -1.876 -1.237 -1.631 1.00 0.00 H new ATOM 0 HA SER A 17 -2.654 -2.970 -3.860 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.294 -4.018 -0.992 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.282 -4.840 -2.184 1.00 0.00 H new ATOM 0 HG SER A 17 -0.971 -4.320 -3.403 1.00 0.00 H new ATOM 222 N LEU A 18 -5.019 -2.495 -3.216 1.00 0.00 N ATOM 223 CA LEU A 18 -6.371 -1.955 -2.899 1.00 0.00 C ATOM 224 C LEU A 18 -7.323 -3.088 -2.514 1.00 0.00 C ATOM 225 O LEU A 18 -7.381 -4.113 -3.164 1.00 0.00 O ATOM 226 CB LEU A 18 -6.841 -1.279 -4.189 1.00 0.00 C ATOM 227 CG LEU A 18 -7.595 0.015 -3.852 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.432 0.444 -5.058 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.520 -0.224 -2.655 1.00 0.00 C ATOM 0 H LEU A 18 -4.952 -3.015 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.348 -1.262 -2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.985 -1.057 -4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.489 -1.953 -4.749 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.877 0.797 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.968 1.363 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.777 0.616 -5.912 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.148 -0.341 -5.302 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.054 0.696 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.238 -1.007 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.928 -0.532 -1.793 1.00 0.00 H new ATOM 241 N SER A 19 -8.077 -2.906 -1.466 1.00 0.00 N ATOM 242 CA SER A 19 -9.032 -3.962 -1.042 1.00 0.00 C ATOM 243 C SER A 19 -10.278 -3.925 -1.926 1.00 0.00 C ATOM 244 O SER A 19 -10.491 -2.980 -2.661 1.00 0.00 O ATOM 245 CB SER A 19 -9.392 -3.609 0.399 1.00 0.00 C ATOM 246 OG SER A 19 -10.636 -2.918 0.418 1.00 0.00 O ATOM 0 H SER A 19 -8.071 -2.068 -0.884 1.00 0.00 H new ATOM 0 HA SER A 19 -8.609 -4.963 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.457 -4.515 1.002 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.612 -2.988 0.839 1.00 0.00 H new ATOM 0 HG SER A 19 -11.220 -3.315 1.097 1.00 0.00 H new ATOM 252 N PRO A 20 -11.068 -4.951 -1.813 1.00 0.00 N ATOM 253 CA PRO A 20 -12.309 -5.040 -2.607 1.00 0.00 C ATOM 254 C PRO A 20 -13.316 -4.003 -2.117 1.00 0.00 C ATOM 255 O PRO A 20 -14.309 -3.731 -2.760 1.00 0.00 O ATOM 256 CB PRO A 20 -12.806 -6.458 -2.350 1.00 0.00 C ATOM 257 CG PRO A 20 -12.189 -6.854 -1.043 1.00 0.00 C ATOM 258 CD PRO A 20 -10.882 -6.105 -0.935 1.00 0.00 C ATOM 0 HA PRO A 20 -12.159 -4.843 -3.669 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.894 -6.492 -2.299 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.503 -7.133 -3.150 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.848 -6.603 -0.212 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.022 -7.930 -1.004 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.680 -5.798 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.041 -6.720 -1.255 1.00 0.00 H new ATOM 266 N TYR A 21 -13.053 -3.406 -0.989 1.00 0.00 N ATOM 267 CA TYR A 21 -13.978 -2.367 -0.463 1.00 0.00 C ATOM 268 C TYR A 21 -13.454 -0.976 -0.827 1.00 0.00 C ATOM 269 O TYR A 21 -14.069 0.029 -0.532 1.00 0.00 O ATOM 270 CB TYR A 21 -13.980 -2.553 1.062 1.00 0.00 C ATOM 271 CG TYR A 21 -13.855 -4.021 1.407 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.773 -4.945 0.891 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.824 -4.456 2.250 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.658 -6.303 1.217 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.711 -5.812 2.577 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.628 -6.735 2.061 1.00 0.00 C ATOM 277 OH TYR A 21 -13.516 -8.072 2.385 1.00 0.00 O ATOM 0 H TYR A 21 -12.236 -3.594 -0.408 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.981 -2.460 -0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.155 -1.996 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.900 -2.149 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.569 -4.611 0.242 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.116 -3.744 2.648 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.364 -7.016 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.916 -6.146 3.227 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.747 -8.201 2.979 1.00 0.00 H new ATOM 287 N GLY A 22 -12.313 -0.910 -1.466 1.00 0.00 N ATOM 288 CA GLY A 22 -11.746 0.415 -1.843 1.00 0.00 C ATOM 289 C GLY A 22 -10.776 0.880 -0.755 1.00 0.00 C ATOM 290 O GLY A 22 -10.486 2.054 -0.629 1.00 0.00 O ATOM 0 H GLY A 22 -11.752 -1.716 -1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.229 0.343 -2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.547 1.144 -1.967 1.00 0.00 H new ATOM 294 N VAL A 23 -10.274 -0.031 0.035 1.00 0.00 N ATOM 295 CA VAL A 23 -9.326 0.360 1.120 1.00 0.00 C ATOM 296 C VAL A 23 -7.881 0.289 0.617 1.00 0.00 C ATOM 297 O VAL A 23 -7.402 -0.755 0.222 1.00 0.00 O ATOM 298 CB VAL A 23 -9.555 -0.666 2.230 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.529 -0.452 3.343 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.966 -0.495 2.798 1.00 0.00 C ATOM 0 H VAL A 23 -10.479 -1.029 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.491 1.381 1.463 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.445 -1.671 1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.693 -1.184 4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.524 -0.573 2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.638 0.553 3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.131 -1.226 3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.075 0.511 3.204 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.698 -0.648 2.005 1.00 0.00 H new ATOM 310 N TRP A 24 -7.182 1.391 0.635 1.00 0.00 N ATOM 311 CA TRP A 24 -5.767 1.386 0.163 1.00 0.00 C ATOM 312 C TRP A 24 -4.835 0.936 1.292 1.00 0.00 C ATOM 313 O TRP A 24 -4.856 1.478 2.380 1.00 0.00 O ATOM 314 CB TRP A 24 -5.476 2.837 -0.219 1.00 0.00 C ATOM 315 CG TRP A 24 -5.620 3.006 -1.700 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.236 4.049 -2.305 1.00 0.00 C ATOM 317 CD2 TRP A 24 -5.148 2.134 -2.768 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.173 3.871 -3.676 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.513 2.704 -4.010 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.446 0.914 -2.779 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.195 2.089 -5.219 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -4.123 0.291 -4.000 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.498 0.880 -5.216 1.00 0.00 C ATOM 0 H TRP A 24 -7.529 2.295 0.956 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.612 0.702 -0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.162 3.505 0.302 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.468 3.110 0.092 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.700 4.883 -1.800 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.566 4.522 -4.356 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.154 0.454 -1.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.486 2.545 -6.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.584 -0.645 -4.000 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.248 0.398 -6.150 1.00 0.00 H new ATOM 334 N TYR A 25 -4.019 -0.050 1.044 1.00 0.00 N ATOM 335 CA TYR A 25 -3.086 -0.530 2.104 1.00 0.00 C ATOM 336 C TYR A 25 -1.787 -1.036 1.476 1.00 0.00 C ATOM 337 O TYR A 25 -1.649 -1.097 0.270 1.00 0.00 O ATOM 338 CB TYR A 25 -3.828 -1.673 2.797 1.00 0.00 C ATOM 339 CG TYR A 25 -3.879 -2.871 1.881 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.854 -2.945 0.879 1.00 0.00 C ATOM 341 CD2 TYR A 25 -2.951 -3.909 2.032 1.00 0.00 C ATOM 342 CE1 TYR A 25 -4.901 -4.056 0.028 1.00 0.00 C ATOM 343 CE2 TYR A 25 -2.998 -5.019 1.182 1.00 0.00 C ATOM 344 CZ TYR A 25 -3.973 -5.093 0.180 1.00 0.00 C ATOM 345 OH TYR A 25 -4.020 -6.187 -0.660 1.00 0.00 O ATOM 0 H TYR A 25 -3.957 -0.545 0.154 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.813 0.261 2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.325 -1.935 3.728 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.839 -1.359 3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.570 -2.145 0.762 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.199 -3.852 2.805 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.653 -4.113 -0.745 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.282 -5.819 1.299 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.306 -6.814 -0.421 1.00 0.00 H new ATOM 355 N CYS A 26 -0.830 -1.393 2.285 1.00 0.00 N ATOM 356 CA CYS A 26 0.466 -1.887 1.735 1.00 0.00 C ATOM 357 C CYS A 26 0.666 -3.363 2.095 1.00 0.00 C ATOM 358 O CYS A 26 0.933 -3.704 3.230 1.00 0.00 O ATOM 359 CB CYS A 26 1.545 -1.023 2.406 1.00 0.00 C ATOM 360 SG CYS A 26 0.986 0.700 2.500 1.00 0.00 S ATOM 0 H CYS A 26 -0.887 -1.365 3.303 1.00 0.00 H new ATOM 0 HA CYS A 26 0.503 -1.814 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.756 -1.401 3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.475 -1.082 1.840 1.00 0.00 H new ATOM 365 N SER A 27 0.544 -4.241 1.136 1.00 0.00 N ATOM 366 CA SER A 27 0.734 -5.691 1.430 1.00 0.00 C ATOM 367 C SER A 27 2.208 -5.975 1.715 1.00 0.00 C ATOM 368 O SER A 27 3.078 -5.374 1.127 1.00 0.00 O ATOM 369 CB SER A 27 0.284 -6.415 0.161 1.00 0.00 C ATOM 370 OG SER A 27 0.762 -7.753 0.187 1.00 0.00 O ATOM 0 H SER A 27 0.322 -4.018 0.166 1.00 0.00 H new ATOM 0 HA SER A 27 0.170 -6.016 2.304 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.804 -6.407 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.664 -5.898 -0.720 1.00 0.00 H new ATOM 0 HG SER A 27 0.473 -8.219 -0.625 1.00 0.00 H new ATOM 376 N PRO A 28 2.438 -6.874 2.624 1.00 0.00 N ATOM 377 CA PRO A 28 3.820 -7.227 2.999 1.00 0.00 C ATOM 378 C PRO A 28 4.466 -8.118 1.932 1.00 0.00 C ATOM 379 O PRO A 28 3.815 -8.593 1.023 1.00 0.00 O ATOM 380 CB PRO A 28 3.654 -7.992 4.305 1.00 0.00 C ATOM 381 CG PRO A 28 2.259 -8.547 4.263 1.00 0.00 C ATOM 382 CD PRO A 28 1.439 -7.633 3.379 1.00 0.00 C ATOM 0 HA PRO A 28 4.466 -6.354 3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.392 -8.789 4.391 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.791 -7.337 5.165 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.261 -9.563 3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.834 -8.595 5.266 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.785 -8.201 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.801 -6.975 3.969 1.00 0.00 H new ATOM 390 N PHE A 29 5.746 -8.348 2.046 1.00 0.00 N ATOM 391 CA PHE A 29 6.452 -9.210 1.050 1.00 0.00 C ATOM 392 C PHE A 29 6.582 -10.641 1.586 1.00 0.00 C ATOM 393 O PHE A 29 7.598 -11.016 2.136 1.00 0.00 O ATOM 394 CB PHE A 29 7.839 -8.585 0.906 1.00 0.00 C ATOM 395 CG PHE A 29 7.854 -7.648 -0.271 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.811 -6.738 -0.452 1.00 0.00 C ATOM 397 CD2 PHE A 29 8.918 -7.685 -1.180 1.00 0.00 C ATOM 398 CE1 PHE A 29 6.829 -5.865 -1.541 1.00 0.00 C ATOM 399 CE2 PHE A 29 8.937 -6.810 -2.270 1.00 0.00 C ATOM 400 CZ PHE A 29 7.891 -5.899 -2.451 1.00 0.00 C ATOM 0 H PHE A 29 6.337 -7.975 2.789 1.00 0.00 H new ATOM 0 HA PHE A 29 5.917 -9.264 0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 29 8.101 -8.045 1.816 1.00 0.00 H new ATOM 0 HB3 PHE A 29 8.588 -9.366 0.771 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.991 -6.709 0.250 1.00 0.00 H new ATOM 0 HD2 PHE A 29 9.724 -8.390 -1.039 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.021 -5.162 -1.681 1.00 0.00 H new ATOM 0 HE2 PHE A 29 9.758 -6.837 -2.971 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.903 -5.222 -3.293 1.00 0.00 H new ATOM 410 N SER A 30 5.564 -11.442 1.426 1.00 0.00 N ATOM 411 CA SER A 30 5.638 -12.847 1.926 1.00 0.00 C ATOM 412 C SER A 30 6.998 -13.461 1.582 1.00 0.00 C ATOM 413 O SER A 30 7.877 -13.416 2.427 1.00 0.00 O ATOM 414 CB SER A 30 4.520 -13.587 1.195 1.00 0.00 C ATOM 415 OG SER A 30 3.362 -13.627 2.020 1.00 0.00 O ATOM 416 OXT SER A 30 7.136 -13.966 0.480 1.00 0.00 O ATOM 0 H SER A 30 4.687 -11.187 0.973 1.00 0.00 H new ATOM 0 HA SER A 30 5.527 -12.905 3.009 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.292 -13.087 0.254 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.840 -14.600 0.948 1.00 0.00 H new ATOM 0 HG SER A 30 2.643 -14.100 1.552 1.00 0.00 H new TER 422 SER A 30