USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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+ -154:sc= -0.107 (180deg=-0.947) USER MOD Single : A 3 HIS : no HD1:sc= -3.77! C(o=-3.8!,f=-5.6!) USER MOD Single : A 6 MET CE :methyl -146:sc= -0.0165 (180deg=-0.167) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 80:sc= -2.56! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.435 8.936 -0.829 1.00 0.00 N ATOM 2 CA VAL A 1 -6.066 8.925 0.523 1.00 0.00 C ATOM 3 C VAL A 1 -5.020 8.597 1.592 1.00 0.00 C ATOM 4 O VAL A 1 -4.615 9.447 2.359 1.00 0.00 O ATOM 5 CB VAL A 1 -7.128 7.829 0.453 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.726 7.611 1.843 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.234 8.254 -0.515 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.980 9.556 -1.461 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.460 9.289 -0.754 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.425 7.970 -1.215 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.495 9.891 0.788 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.673 6.903 0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.484 6.829 1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.939 7.311 2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.182 8.537 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.993 7.473 -0.566 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.689 9.180 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.809 8.412 -1.506 1.00 0.00 H new ATOM 17 N VAL A 2 -4.575 7.370 1.647 1.00 0.00 N ATOM 18 CA VAL A 2 -3.550 6.993 2.663 1.00 0.00 C ATOM 19 C VAL A 2 -2.158 7.016 2.030 1.00 0.00 C ATOM 20 O VAL A 2 -1.557 5.989 1.784 1.00 0.00 O ATOM 21 CB VAL A 2 -3.920 5.576 3.099 1.00 0.00 C ATOM 22 CG1 VAL A 2 -3.042 5.159 4.282 1.00 0.00 C ATOM 23 CG2 VAL A 2 -5.391 5.541 3.522 1.00 0.00 C ATOM 0 H VAL A 2 -4.877 6.613 1.033 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.530 7.681 3.508 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.762 4.888 2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.306 4.148 4.593 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.994 5.185 3.984 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.200 5.847 5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.656 4.531 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.547 6.229 4.353 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.018 5.838 2.682 1.00 0.00 H new ATOM 33 N HIS A 3 -1.645 8.184 1.758 1.00 0.00 N ATOM 34 CA HIS A 3 -0.295 8.284 1.132 1.00 0.00 C ATOM 35 C HIS A 3 0.698 7.357 1.838 1.00 0.00 C ATOM 36 O HIS A 3 1.137 7.624 2.940 1.00 0.00 O ATOM 37 CB HIS A 3 0.114 9.745 1.313 1.00 0.00 C ATOM 38 CG HIS A 3 -0.386 10.554 0.148 1.00 0.00 C ATOM 39 ND1 HIS A 3 0.138 10.412 -1.127 1.00 0.00 N ATOM 40 CD2 HIS A 3 -1.361 11.515 0.049 1.00 0.00 C ATOM 41 CE1 HIS A 3 -0.519 11.267 -1.932 1.00 0.00 C ATOM 42 NE2 HIS A 3 -1.444 11.964 -1.266 1.00 0.00 N ATOM 0 H HIS A 3 -2.103 9.076 1.943 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.307 7.986 0.083 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.297 10.136 2.244 1.00 0.00 H new ATOM 0 HB3 HIS A 3 1.199 9.824 1.385 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.971 11.869 0.867 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.322 11.377 -2.988 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.075 12.672 -1.640 1.00 0.00 H new ATOM 50 N CYS A 4 1.064 6.274 1.207 1.00 0.00 N ATOM 51 CA CYS A 4 2.041 5.337 1.836 1.00 0.00 C ATOM 52 C CYS A 4 3.465 5.752 1.462 1.00 0.00 C ATOM 53 O CYS A 4 4.413 5.475 2.169 1.00 0.00 O ATOM 54 CB CYS A 4 1.712 3.964 1.251 1.00 0.00 C ATOM 55 SG CYS A 4 2.409 2.673 2.311 1.00 0.00 S ATOM 0 H CYS A 4 0.730 5.997 0.284 1.00 0.00 H new ATOM 0 HA CYS A 4 1.978 5.336 2.924 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.632 3.840 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.118 3.880 0.243 1.00 0.00 H new ATOM 60 N ASP A 5 3.618 6.418 0.350 1.00 0.00 N ATOM 61 CA ASP A 5 4.974 6.859 -0.083 1.00 0.00 C ATOM 62 C ASP A 5 4.851 8.053 -1.035 1.00 0.00 C ATOM 63 O ASP A 5 4.037 8.933 -0.837 1.00 0.00 O ATOM 64 CB ASP A 5 5.571 5.651 -0.805 1.00 0.00 C ATOM 65 CG ASP A 5 7.097 5.718 -0.735 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.602 6.324 0.195 1.00 0.00 O ATOM 67 OD2 ASP A 5 7.736 5.162 -1.614 1.00 0.00 O ATOM 0 H ASP A 5 2.858 6.677 -0.280 1.00 0.00 H new ATOM 0 HA ASP A 5 5.598 7.178 0.752 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.216 4.728 -0.347 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.244 5.637 -1.845 1.00 0.00 H new ATOM 72 N MET A 6 5.645 8.090 -2.069 1.00 0.00 N ATOM 73 CA MET A 6 5.560 9.229 -3.028 1.00 0.00 C ATOM 74 C MET A 6 4.386 9.020 -3.987 1.00 0.00 C ATOM 75 O MET A 6 3.564 9.893 -4.178 1.00 0.00 O ATOM 76 CB MET A 6 6.885 9.206 -3.790 1.00 0.00 C ATOM 77 CG MET A 6 8.047 9.205 -2.796 1.00 0.00 C ATOM 78 SD MET A 6 9.577 9.637 -3.659 1.00 0.00 S ATOM 79 CE MET A 6 9.820 8.047 -4.488 1.00 0.00 C ATOM 0 H MET A 6 6.347 7.384 -2.292 1.00 0.00 H new ATOM 0 HA MET A 6 5.397 10.183 -2.526 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.936 8.322 -4.425 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.954 10.074 -4.446 1.00 0.00 H new ATOM 0 HG2 MET A 6 7.855 9.918 -1.994 1.00 0.00 H new ATOM 0 HG3 MET A 6 8.143 8.223 -2.333 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.887 7.837 -4.567 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.337 7.258 -3.911 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.383 8.086 -5.486 1.00 0.00 H new ATOM 89 N GLU A 7 4.303 7.867 -4.592 1.00 0.00 N ATOM 90 CA GLU A 7 3.183 7.597 -5.539 1.00 0.00 C ATOM 91 C GLU A 7 2.403 6.357 -5.096 1.00 0.00 C ATOM 92 O GLU A 7 1.431 5.968 -5.713 1.00 0.00 O ATOM 93 CB GLU A 7 3.859 7.351 -6.889 1.00 0.00 C ATOM 94 CG GLU A 7 3.940 8.664 -7.669 1.00 0.00 C ATOM 95 CD GLU A 7 5.175 8.647 -8.571 1.00 0.00 C ATOM 96 OE1 GLU A 7 5.904 7.669 -8.525 1.00 0.00 O ATOM 97 OE2 GLU A 7 5.371 9.610 -9.293 1.00 0.00 O ATOM 0 H GLU A 7 4.963 7.099 -4.472 1.00 0.00 H new ATOM 0 HA GLU A 7 2.471 8.421 -5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.859 6.944 -6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.297 6.612 -7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.040 8.799 -8.269 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.992 9.506 -6.979 1.00 0.00 H new ATOM 104 N VAL A 8 2.821 5.732 -4.030 1.00 0.00 N ATOM 105 CA VAL A 8 2.104 4.517 -3.548 1.00 0.00 C ATOM 106 C VAL A 8 1.001 4.909 -2.562 1.00 0.00 C ATOM 107 O VAL A 8 1.137 4.739 -1.367 1.00 0.00 O ATOM 108 CB VAL A 8 3.170 3.678 -2.844 1.00 0.00 C ATOM 109 CG1 VAL A 8 2.557 2.353 -2.387 1.00 0.00 C ATOM 110 CG2 VAL A 8 4.323 3.398 -3.812 1.00 0.00 C ATOM 0 H VAL A 8 3.628 6.010 -3.472 1.00 0.00 H new ATOM 0 HA VAL A 8 1.627 3.973 -4.363 1.00 0.00 H new ATOM 0 HB VAL A 8 3.546 4.223 -1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.317 1.754 -1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.736 2.550 -1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.180 1.809 -3.253 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.083 2.800 -3.309 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.947 2.854 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.761 4.341 -4.138 1.00 0.00 H new ATOM 120 N ILE A 9 -0.093 5.430 -3.048 1.00 0.00 N ATOM 121 CA ILE A 9 -1.198 5.825 -2.125 1.00 0.00 C ATOM 122 C ILE A 9 -2.410 4.911 -2.337 1.00 0.00 C ATOM 123 O ILE A 9 -2.890 4.746 -3.441 1.00 0.00 O ATOM 124 CB ILE A 9 -1.533 7.278 -2.487 1.00 0.00 C ATOM 125 CG1 ILE A 9 -2.385 7.317 -3.757 1.00 0.00 C ATOM 126 CG2 ILE A 9 -0.239 8.061 -2.723 1.00 0.00 C ATOM 127 CD1 ILE A 9 -2.689 8.771 -4.121 1.00 0.00 C ATOM 0 H ILE A 9 -0.270 5.599 -4.038 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.914 5.734 -1.077 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.090 7.728 -1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.858 6.828 -4.577 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.314 6.768 -3.602 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.480 9.093 -2.980 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.367 8.045 -1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.319 7.604 -3.540 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.296 8.800 -5.026 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.233 9.245 -3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.755 9.306 -4.293 1.00 0.00 H new ATOM 139 N CYS A 10 -2.905 4.315 -1.287 1.00 0.00 N ATOM 140 CA CYS A 10 -4.082 3.411 -1.424 1.00 0.00 C ATOM 141 C CYS A 10 -5.317 4.052 -0.786 1.00 0.00 C ATOM 142 O CYS A 10 -5.197 4.916 0.061 1.00 0.00 O ATOM 143 CB CYS A 10 -3.693 2.139 -0.671 1.00 0.00 C ATOM 144 SG CYS A 10 -3.155 0.874 -1.850 1.00 0.00 S ATOM 0 H CYS A 10 -2.544 4.415 -0.338 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.329 3.210 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.893 2.354 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.541 1.773 -0.092 1.00 0.00 H new ATOM 149 N PRO A 11 -6.468 3.605 -1.212 1.00 0.00 N ATOM 150 CA PRO A 11 -7.738 4.140 -0.674 1.00 0.00 C ATOM 151 C PRO A 11 -8.085 3.483 0.668 1.00 0.00 C ATOM 152 O PRO A 11 -9.227 3.165 0.935 1.00 0.00 O ATOM 153 CB PRO A 11 -8.759 3.770 -1.743 1.00 0.00 C ATOM 154 CG PRO A 11 -8.188 2.582 -2.455 1.00 0.00 C ATOM 155 CD PRO A 11 -6.692 2.575 -2.230 1.00 0.00 C ATOM 0 HA PRO A 11 -7.699 5.211 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.725 3.532 -1.297 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.922 4.599 -2.432 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.634 1.662 -2.078 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.413 2.632 -3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.347 1.599 -1.889 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.152 2.801 -3.149 1.00 0.00 H new ATOM 163 N ASP A 12 -7.113 3.285 1.520 1.00 0.00 N ATOM 164 CA ASP A 12 -7.394 2.659 2.846 1.00 0.00 C ATOM 165 C ASP A 12 -7.843 1.204 2.677 1.00 0.00 C ATOM 166 O ASP A 12 -7.247 0.294 3.217 1.00 0.00 O ATOM 167 CB ASP A 12 -8.522 3.501 3.446 1.00 0.00 C ATOM 168 CG ASP A 12 -8.123 3.974 4.845 1.00 0.00 C ATOM 169 OD1 ASP A 12 -6.962 3.831 5.190 1.00 0.00 O ATOM 170 OD2 ASP A 12 -8.986 4.473 5.548 1.00 0.00 O ATOM 0 H ASP A 12 -6.137 3.530 1.355 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.510 2.638 3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.728 4.359 2.806 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.439 2.914 3.498 1.00 0.00 H new ATOM 175 N GLY A 13 -8.898 0.982 1.943 1.00 0.00 N ATOM 176 CA GLY A 13 -9.395 -0.409 1.746 1.00 0.00 C ATOM 177 C GLY A 13 -8.225 -1.355 1.463 1.00 0.00 C ATOM 178 O GLY A 13 -8.308 -2.544 1.701 1.00 0.00 O ATOM 0 H GLY A 13 -9.439 1.706 1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.933 -0.740 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.102 -0.436 0.917 1.00 0.00 H new ATOM 182 N TYR A 14 -7.139 -0.846 0.948 1.00 0.00 N ATOM 183 CA TYR A 14 -5.975 -1.729 0.643 1.00 0.00 C ATOM 184 C TYR A 14 -4.959 -1.706 1.789 1.00 0.00 C ATOM 185 O TYR A 14 -4.971 -0.827 2.627 1.00 0.00 O ATOM 186 CB TYR A 14 -5.350 -1.137 -0.619 1.00 0.00 C ATOM 187 CG TYR A 14 -6.258 -1.384 -1.796 1.00 0.00 C ATOM 188 CD1 TYR A 14 -7.407 -0.604 -1.969 1.00 0.00 C ATOM 189 CD2 TYR A 14 -5.950 -2.393 -2.715 1.00 0.00 C ATOM 190 CE1 TYR A 14 -8.251 -0.834 -3.063 1.00 0.00 C ATOM 191 CE2 TYR A 14 -6.793 -2.623 -3.810 1.00 0.00 C ATOM 192 CZ TYR A 14 -7.944 -1.844 -3.983 1.00 0.00 C ATOM 193 OH TYR A 14 -8.775 -2.071 -5.061 1.00 0.00 O ATOM 0 H TYR A 14 -7.007 0.141 0.725 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.280 -2.767 0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.189 -0.067 -0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.374 -1.587 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.643 0.175 -1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.063 -2.994 -2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.138 -0.233 -3.197 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.555 -3.401 -4.521 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.416 -2.806 -5.601 1.00 0.00 H new ATOM 203 N THR A 15 -4.069 -2.660 1.815 1.00 0.00 N ATOM 204 CA THR A 15 -3.035 -2.690 2.888 1.00 0.00 C ATOM 205 C THR A 15 -1.656 -2.453 2.273 1.00 0.00 C ATOM 206 O THR A 15 -1.288 -3.066 1.286 1.00 0.00 O ATOM 207 CB THR A 15 -3.121 -4.086 3.507 1.00 0.00 C ATOM 208 OG1 THR A 15 -1.949 -4.335 4.271 1.00 0.00 O ATOM 209 CG2 THR A 15 -3.241 -5.135 2.401 1.00 0.00 C ATOM 0 H THR A 15 -4.013 -3.421 1.138 1.00 0.00 H new ATOM 0 HA THR A 15 -3.195 -1.917 3.640 1.00 0.00 H new ATOM 0 HB THR A 15 -3.998 -4.142 4.152 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.002 -5.228 4.670 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.302 -6.128 2.846 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.140 -4.944 1.815 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.367 -5.081 1.752 1.00 0.00 H new ATOM 217 N CYS A 16 -0.897 -1.558 2.842 1.00 0.00 N ATOM 218 CA CYS A 16 0.456 -1.262 2.295 1.00 0.00 C ATOM 219 C CYS A 16 1.505 -2.161 2.953 1.00 0.00 C ATOM 220 O CYS A 16 1.923 -1.930 4.070 1.00 0.00 O ATOM 221 CB CYS A 16 0.705 0.202 2.653 1.00 0.00 C ATOM 222 SG CYS A 16 1.825 0.945 1.442 1.00 0.00 S ATOM 0 H CYS A 16 -1.157 -1.017 3.666 1.00 0.00 H new ATOM 0 HA CYS A 16 0.518 -1.441 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.239 0.747 2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.135 0.274 3.652 1.00 0.00 H new ATOM 227 N CYS A 17 1.938 -3.183 2.267 1.00 0.00 N ATOM 228 CA CYS A 17 2.963 -4.093 2.852 1.00 0.00 C ATOM 229 C CYS A 17 4.280 -3.954 2.084 1.00 0.00 C ATOM 230 O CYS A 17 4.298 -3.883 0.871 1.00 0.00 O ATOM 231 CB CYS A 17 2.389 -5.500 2.685 1.00 0.00 C ATOM 232 SG CYS A 17 1.828 -6.117 4.291 1.00 0.00 S ATOM 0 H CYS A 17 1.626 -3.427 1.327 1.00 0.00 H new ATOM 0 HA CYS A 17 3.174 -3.865 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.559 -5.484 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.146 -6.166 2.272 1.00 0.00 H new ATOM 0 HG CYS A 17 1.338 -7.313 4.149 1.00 0.00 H new ATOM 238 N ARG A 18 5.382 -3.915 2.779 1.00 0.00 N ATOM 239 CA ARG A 18 6.693 -3.784 2.082 1.00 0.00 C ATOM 240 C ARG A 18 7.280 -5.169 1.804 1.00 0.00 C ATOM 241 O ARG A 18 7.332 -6.019 2.672 1.00 0.00 O ATOM 242 CB ARG A 18 7.584 -3.002 3.047 1.00 0.00 C ATOM 243 CG ARG A 18 7.775 -1.576 2.525 1.00 0.00 C ATOM 244 CD ARG A 18 9.220 -1.132 2.763 1.00 0.00 C ATOM 245 NE ARG A 18 9.454 -1.351 4.217 1.00 0.00 N ATOM 246 CZ ARG A 18 10.271 -2.287 4.612 1.00 0.00 C ATOM 247 NH1 ARG A 18 11.344 -2.553 3.919 1.00 0.00 N ATOM 248 NH2 ARG A 18 10.014 -2.961 5.700 1.00 0.00 N ATOM 0 H ARG A 18 5.433 -3.968 3.796 1.00 0.00 H new ATOM 0 HA ARG A 18 6.602 -3.279 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.132 -2.980 4.039 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.550 -3.496 3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.541 -1.533 1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.087 -0.898 3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.916 -1.713 2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.361 -0.085 2.493 1.00 0.00 H new ATOM 0 HE ARG A 18 8.975 -0.769 4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.544 -2.028 3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.983 -3.285 4.229 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.174 -2.755 6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.653 -3.693 6.009 1.00 0.00 H new ATOM 262 N LEU A 19 7.722 -5.402 0.599 1.00 0.00 N ATOM 263 CA LEU A 19 8.306 -6.730 0.263 1.00 0.00 C ATOM 264 C LEU A 19 9.626 -6.930 1.012 1.00 0.00 C ATOM 265 O LEU A 19 10.186 -5.990 1.542 1.00 0.00 O ATOM 266 CB LEU A 19 8.545 -6.680 -1.247 1.00 0.00 C ATOM 267 CG LEU A 19 7.758 -7.800 -1.930 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.591 -7.199 -2.716 1.00 0.00 C ATOM 269 CD2 LEU A 19 8.680 -8.557 -2.890 1.00 0.00 C ATOM 0 H LEU A 19 7.704 -4.729 -0.168 1.00 0.00 H new ATOM 0 HA LEU A 19 7.654 -7.556 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.236 -5.712 -1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.609 -6.787 -1.461 1.00 0.00 H new ATOM 0 HG LEU A 19 7.373 -8.486 -1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.031 -7.997 -3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.934 -6.657 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.976 -6.513 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.121 -9.356 -3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.063 -7.870 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.513 -8.985 -2.333 1.00 0.00 H new ATOM 281 N PRO A 20 10.081 -8.153 1.028 1.00 0.00 N ATOM 282 CA PRO A 20 11.353 -8.482 1.717 1.00 0.00 C ATOM 283 C PRO A 20 12.540 -7.883 0.957 1.00 0.00 C ATOM 284 O PRO A 20 13.669 -7.948 1.400 1.00 0.00 O ATOM 285 CB PRO A 20 11.392 -10.008 1.686 1.00 0.00 C ATOM 286 CG PRO A 20 10.537 -10.387 0.520 1.00 0.00 C ATOM 287 CD PRO A 20 9.466 -9.333 0.413 1.00 0.00 C ATOM 0 HA PRO A 20 11.412 -8.083 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.411 -10.375 1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.008 -10.433 2.613 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.128 -10.434 -0.395 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.097 -11.373 0.666 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.190 -9.146 -0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.557 -9.630 0.936 1.00 0.00 H new ATOM 295 N SER A 21 12.289 -7.298 -0.182 1.00 0.00 N ATOM 296 CA SER A 21 13.403 -6.692 -0.967 1.00 0.00 C ATOM 297 C SER A 21 13.407 -5.173 -0.788 1.00 0.00 C ATOM 298 O SER A 21 13.859 -4.438 -1.644 1.00 0.00 O ATOM 299 CB SER A 21 13.112 -7.061 -2.421 1.00 0.00 C ATOM 300 OG SER A 21 14.146 -7.906 -2.907 1.00 0.00 O ATOM 0 H SER A 21 11.364 -7.213 -0.603 1.00 0.00 H new ATOM 0 HA SER A 21 14.380 -7.053 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.149 -7.566 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.046 -6.160 -3.031 1.00 0.00 H new ATOM 0 HG SER A 21 13.961 -8.146 -3.839 1.00 0.00 H new ATOM 306 N GLY A 22 12.908 -4.699 0.319 1.00 0.00 N ATOM 307 CA GLY A 22 12.883 -3.227 0.557 1.00 0.00 C ATOM 308 C GLY A 22 11.945 -2.561 -0.450 1.00 0.00 C ATOM 309 O GLY A 22 12.106 -1.406 -0.795 1.00 0.00 O ATOM 0 H GLY A 22 12.516 -5.267 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.549 -3.018 1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.888 -2.816 0.461 1.00 0.00 H new ATOM 313 N ALA A 23 10.964 -3.277 -0.927 1.00 0.00 N ATOM 314 CA ALA A 23 10.017 -2.679 -1.913 1.00 0.00 C ATOM 315 C ALA A 23 8.645 -2.463 -1.271 1.00 0.00 C ATOM 316 O ALA A 23 8.385 -2.910 -0.171 1.00 0.00 O ATOM 317 CB ALA A 23 9.919 -3.707 -3.041 1.00 0.00 C ATOM 0 H ALA A 23 10.777 -4.248 -0.678 1.00 0.00 H new ATOM 0 HA ALA A 23 10.357 -1.707 -2.271 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.238 -3.340 -3.809 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.906 -3.865 -3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.543 -4.649 -2.643 1.00 0.00 H new ATOM 323 N TRP A 24 7.764 -1.783 -1.952 1.00 0.00 N ATOM 324 CA TRP A 24 6.405 -1.540 -1.388 1.00 0.00 C ATOM 325 C TRP A 24 5.362 -2.326 -2.187 1.00 0.00 C ATOM 326 O TRP A 24 5.530 -2.575 -3.364 1.00 0.00 O ATOM 327 CB TRP A 24 6.171 -0.037 -1.543 1.00 0.00 C ATOM 328 CG TRP A 24 6.459 0.653 -0.248 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.395 1.613 -0.070 1.00 0.00 C ATOM 330 CD2 TRP A 24 5.823 0.456 1.047 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.373 2.018 1.252 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.421 1.333 1.981 1.00 0.00 C ATOM 333 CE3 TRP A 24 4.795 -0.393 1.497 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.014 1.369 3.315 1.00 0.00 C ATOM 335 CZ3 TRP A 24 4.382 -0.359 2.839 1.00 0.00 C ATOM 336 CH2 TRP A 24 4.990 0.521 3.746 1.00 0.00 C ATOM 0 H TRP A 24 7.927 -1.384 -2.877 1.00 0.00 H new ATOM 0 HA TRP A 24 6.325 -1.858 -0.349 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.812 0.362 -2.329 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.141 0.151 -1.846 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.052 2.000 -0.835 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.985 2.735 1.641 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.321 -1.075 0.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.487 2.047 4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.592 -1.014 3.174 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.667 0.543 4.776 1.00 0.00 H new ATOM 347 N GLY A 25 4.287 -2.721 -1.561 1.00 0.00 N ATOM 348 CA GLY A 25 3.244 -3.491 -2.300 1.00 0.00 C ATOM 349 C GLY A 25 1.869 -3.250 -1.672 1.00 0.00 C ATOM 350 O GLY A 25 1.579 -3.717 -0.588 1.00 0.00 O ATOM 0 H GLY A 25 4.086 -2.546 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.232 -3.189 -3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.482 -4.555 -2.277 1.00 0.00 H new ATOM 354 N CYS A 26 1.013 -2.535 -2.352 1.00 0.00 N ATOM 355 CA CYS A 26 -0.352 -2.276 -1.806 1.00 0.00 C ATOM 356 C CYS A 26 -1.326 -3.331 -2.334 1.00 0.00 C ATOM 357 O CYS A 26 -1.573 -3.421 -3.520 1.00 0.00 O ATOM 358 CB CYS A 26 -0.734 -0.885 -2.318 1.00 0.00 C ATOM 359 SG CYS A 26 -1.524 0.052 -0.986 1.00 0.00 S ATOM 0 H CYS A 26 1.200 -2.118 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.381 -2.324 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.153 -0.359 -2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.411 -0.972 -3.167 1.00 0.00 H new ATOM 364 N CYS A 27 -1.876 -4.137 -1.467 1.00 0.00 N ATOM 365 CA CYS A 27 -2.825 -5.189 -1.940 1.00 0.00 C ATOM 366 C CYS A 27 -4.118 -5.153 -1.124 1.00 0.00 C ATOM 367 O CYS A 27 -4.121 -4.735 0.015 1.00 0.00 O ATOM 368 CB CYS A 27 -2.090 -6.511 -1.720 1.00 0.00 C ATOM 369 SG CYS A 27 -1.630 -6.663 0.024 1.00 0.00 S ATOM 0 H CYS A 27 -1.712 -4.115 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.109 -5.045 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.726 -7.346 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.199 -6.553 -2.347 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.661 -7.055 0.712 1.00 0.00 H new ATOM 375 N PRO A 28 -5.178 -5.597 -1.742 1.00 0.00 N ATOM 376 CA PRO A 28 -6.499 -5.623 -1.070 1.00 0.00 C ATOM 377 C PRO A 28 -6.536 -6.735 -0.016 1.00 0.00 C ATOM 378 O PRO A 28 -5.878 -7.749 -0.149 1.00 0.00 O ATOM 379 CB PRO A 28 -7.473 -5.916 -2.207 1.00 0.00 C ATOM 380 CG PRO A 28 -6.658 -6.621 -3.244 1.00 0.00 C ATOM 381 CD PRO A 28 -5.243 -6.114 -3.113 1.00 0.00 C ATOM 0 HA PRO A 28 -6.734 -4.697 -0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.301 -6.537 -1.867 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.905 -4.997 -2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.696 -7.700 -3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.048 -6.422 -4.242 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.517 -6.911 -3.274 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.029 -5.335 -3.844 1.00 0.00 H new ATOM 389 N PHE A 29 -7.295 -6.553 1.030 1.00 0.00 N ATOM 390 CA PHE A 29 -7.367 -7.601 2.088 1.00 0.00 C ATOM 391 C PHE A 29 -8.760 -7.619 2.721 1.00 0.00 C ATOM 392 O PHE A 29 -8.916 -7.416 3.908 1.00 0.00 O ATOM 393 CB PHE A 29 -6.316 -7.192 3.120 1.00 0.00 C ATOM 394 CG PHE A 29 -6.211 -8.252 4.190 1.00 0.00 C ATOM 395 CD1 PHE A 29 -5.421 -9.387 3.974 1.00 0.00 C ATOM 396 CD2 PHE A 29 -6.900 -8.098 5.398 1.00 0.00 C ATOM 397 CE1 PHE A 29 -5.319 -10.368 4.968 1.00 0.00 C ATOM 398 CE2 PHE A 29 -6.799 -9.079 6.392 1.00 0.00 C ATOM 399 CZ PHE A 29 -6.009 -10.215 6.176 1.00 0.00 C ATOM 0 H PHE A 29 -7.867 -5.726 1.198 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.185 -8.600 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.350 -7.056 2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.586 -6.236 3.568 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.890 -9.506 3.041 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.510 -7.222 5.564 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.708 -11.243 4.802 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.330 -8.960 7.325 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.932 -10.973 6.942 1.00 0.00 H new