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+ -149:sc= 1.73 (180deg=1.17) 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 -99:sc= -2.33! 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 -12.132 2.591 -4.463 1.00 0.00 N ATOM 2 CA CYS A 1 -11.117 3.607 -4.080 1.00 0.00 C ATOM 3 C CYS A 1 -9.790 3.369 -4.821 1.00 0.00 C ATOM 4 O CYS A 1 -9.519 4.024 -5.831 1.00 0.00 O ATOM 5 CB CYS A 1 -10.909 3.619 -2.548 1.00 0.00 C ATOM 6 SG CYS A 1 -11.402 2.083 -1.682 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.081 3.012 -4.412 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.949 2.267 -5.434 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.077 1.782 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.488 4.588 -4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.856 3.811 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.473 4.451 -2.127 1.00 0.00 H new ATOM 13 N VAL A 2 -8.974 2.432 -4.314 1.00 0.00 N ATOM 14 CA VAL A 2 -7.684 2.083 -4.910 1.00 0.00 C ATOM 15 C VAL A 2 -7.509 0.563 -4.819 1.00 0.00 C ATOM 16 O VAL A 2 -7.003 0.034 -3.820 1.00 0.00 O ATOM 17 CB VAL A 2 -6.481 2.815 -4.222 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.174 2.557 -4.971 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.715 4.320 -4.110 1.00 0.00 C ATOM 0 H VAL A 2 -9.195 1.895 -3.475 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.684 2.411 -5.949 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.404 2.404 -3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.358 3.078 -4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.967 1.487 -4.984 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.263 2.922 -5.994 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.856 4.787 -3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.846 4.743 -5.106 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.610 4.506 -3.517 1.00 0.00 H new ATOM 29 N SER A 3 -7.956 -0.130 -5.870 1.00 0.00 N ATOM 30 CA SER A 3 -7.888 -1.598 -5.953 1.00 0.00 C ATOM 31 C SER A 3 -6.447 -2.131 -5.913 1.00 0.00 C ATOM 32 O SER A 3 -6.132 -2.997 -5.091 1.00 0.00 O ATOM 33 CB SER A 3 -8.593 -2.084 -7.224 1.00 0.00 C ATOM 34 OG SER A 3 -9.957 -1.700 -7.229 1.00 0.00 O ATOM 0 H SER A 3 -8.376 0.308 -6.690 1.00 0.00 H new ATOM 0 HA SER A 3 -8.396 -1.991 -5.073 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.093 -1.673 -8.101 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.517 -3.169 -7.293 1.00 0.00 H new ATOM 0 HG SER A 3 -10.384 -2.020 -8.051 1.00 0.00 H new ATOM 40 N SER A 4 -5.580 -1.609 -6.794 1.00 0.00 N ATOM 41 CA SER A 4 -4.180 -2.044 -6.856 1.00 0.00 C ATOM 42 C SER A 4 -3.235 -0.863 -7.078 1.00 0.00 C ATOM 43 O SER A 4 -3.638 0.173 -7.616 1.00 0.00 O ATOM 44 CB SER A 4 -3.992 -3.082 -7.968 1.00 0.00 C ATOM 45 OG SER A 4 -4.861 -4.187 -7.787 1.00 0.00 O ATOM 0 H SER A 4 -5.825 -0.887 -7.471 1.00 0.00 H new ATOM 0 HA SER A 4 -3.933 -2.498 -5.896 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.183 -2.620 -8.937 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.958 -3.426 -7.977 1.00 0.00 H new ATOM 0 HG SER A 4 -4.723 -4.834 -8.510 1.00 0.00 H new ATOM 51 N GLY A 5 -1.976 -1.041 -6.658 1.00 0.00 N ATOM 52 CA GLY A 5 -0.967 0.001 -6.805 1.00 0.00 C ATOM 53 C GLY A 5 -0.432 0.484 -5.468 1.00 0.00 C ATOM 54 O GLY A 5 -0.812 -0.041 -4.417 1.00 0.00 O ATOM 0 H GLY A 5 -1.638 -1.896 -6.216 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.142 -0.379 -7.407 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.396 0.844 -7.347 1.00 0.00 H new ATOM 58 N ILE A 6 0.453 1.487 -5.514 1.00 0.00 N ATOM 59 CA ILE A 6 1.049 2.060 -4.301 1.00 0.00 C ATOM 60 C ILE A 6 0.217 3.248 -3.816 1.00 0.00 C ATOM 61 O ILE A 6 -0.321 4.015 -4.621 1.00 0.00 O ATOM 62 CB ILE A 6 2.541 2.491 -4.527 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.431 1.281 -4.930 1.00 0.00 C ATOM 64 CG2 ILE A 6 3.129 3.208 -3.296 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.461 0.115 -3.940 1.00 0.00 C ATOM 0 H ILE A 6 0.773 1.920 -6.381 1.00 0.00 H new ATOM 0 HA ILE A 6 1.048 1.285 -3.535 1.00 0.00 H new ATOM 0 HB ILE A 6 2.537 3.201 -5.354 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.086 0.906 -5.893 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.451 1.637 -5.074 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.163 3.488 -3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.545 4.104 -3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.095 2.540 -2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.112 -0.671 -4.323 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.839 0.463 -2.979 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.453 -0.279 -3.812 1.00 0.00 H new ATOM 77 N VAL A 7 0.127 3.378 -2.494 1.00 0.00 N ATOM 78 CA VAL A 7 -0.632 4.459 -1.866 1.00 0.00 C ATOM 79 C VAL A 7 0.132 5.066 -0.690 1.00 0.00 C ATOM 80 O VAL A 7 0.895 4.374 -0.012 1.00 0.00 O ATOM 81 CB VAL A 7 -2.041 3.992 -1.384 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.969 3.790 -2.570 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.979 2.712 -0.540 1.00 0.00 C ATOM 0 H VAL A 7 0.574 2.743 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.770 5.219 -2.635 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.435 4.783 -0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.947 3.464 -2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.074 4.729 -3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.552 3.032 -3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.986 2.431 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.543 1.907 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.364 2.888 0.343 1.00 0.00 H new ATOM 93 N ASP A 8 -0.081 6.365 -0.469 1.00 0.00 N ATOM 94 CA ASP A 8 0.551 7.085 0.639 1.00 0.00 C ATOM 95 C ASP A 8 -0.372 7.053 1.871 1.00 0.00 C ATOM 96 O ASP A 8 -0.181 7.805 2.836 1.00 0.00 O ATOM 97 CB ASP A 8 0.855 8.531 0.216 1.00 0.00 C ATOM 98 CG ASP A 8 1.969 9.163 1.033 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.664 9.776 2.078 1.00 0.00 O ATOM 100 OD2 ASP A 8 3.144 9.044 0.628 1.00 0.00 O ATOM 0 H ASP A 8 -0.691 6.943 -1.047 1.00 0.00 H new ATOM 0 HA ASP A 8 1.492 6.601 0.901 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.131 8.546 -0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.049 9.132 0.317 1.00 0.00 H new ATOM 105 N ALA A 9 -1.359 6.146 1.821 1.00 0.00 N ATOM 106 CA ALA A 9 -2.342 5.980 2.891 1.00 0.00 C ATOM 107 C ALA A 9 -2.497 4.499 3.279 1.00 0.00 C ATOM 108 O ALA A 9 -1.696 3.657 2.862 1.00 0.00 O ATOM 109 CB ALA A 9 -3.676 6.581 2.457 1.00 0.00 C ATOM 0 H ALA A 9 -1.494 5.509 1.036 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.991 6.508 3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.408 6.457 3.255 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.546 7.642 2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.029 6.074 1.559 1.00 0.00 H new ATOM 115 N CYS A 10 -3.536 4.194 4.078 1.00 0.00 N ATOM 116 CA CYS A 10 -3.814 2.829 4.550 1.00 0.00 C ATOM 117 C CYS A 10 -5.306 2.671 4.841 1.00 0.00 C ATOM 118 O CYS A 10 -5.906 1.644 4.507 1.00 0.00 O ATOM 119 CB CYS A 10 -2.994 2.509 5.814 1.00 0.00 C ATOM 120 SG CYS A 10 -3.220 0.815 6.452 1.00 0.00 S ATOM 0 H CYS A 10 -4.205 4.888 4.413 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.525 2.129 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.937 2.664 5.595 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.265 3.218 6.597 1.00 0.00 H new ATOM 125 N SER A 11 -5.891 3.703 5.468 1.00 0.00 N ATOM 126 CA SER A 11 -7.318 3.718 5.804 1.00 0.00 C ATOM 127 C SER A 11 -8.145 4.319 4.663 1.00 0.00 C ATOM 128 O SER A 11 -9.373 4.183 4.641 1.00 0.00 O ATOM 129 CB SER A 11 -7.549 4.514 7.090 1.00 0.00 C ATOM 130 OG SER A 11 -6.843 3.942 8.177 1.00 0.00 O ATOM 0 H SER A 11 -5.390 4.544 5.754 1.00 0.00 H new ATOM 0 HA SER A 11 -7.640 2.688 5.956 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.227 5.545 6.946 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.614 4.541 7.318 1.00 0.00 H new ATOM 0 HG SER A 11 -7.005 4.470 8.987 1.00 0.00 H new ATOM 136 N GLU A 12 -7.457 4.979 3.718 1.00 0.00 N ATOM 137 CA GLU A 12 -8.102 5.599 2.555 1.00 0.00 C ATOM 138 C GLU A 12 -8.247 4.597 1.407 1.00 0.00 C ATOM 139 O GLU A 12 -9.181 4.700 0.606 1.00 0.00 O ATOM 140 CB GLU A 12 -7.309 6.825 2.078 1.00 0.00 C ATOM 141 CG GLU A 12 -7.365 8.019 3.028 1.00 0.00 C ATOM 142 CD GLU A 12 -8.651 8.817 2.903 1.00 0.00 C ATOM 143 OE1 GLU A 12 -9.621 8.497 3.622 1.00 0.00 O ATOM 144 OE2 GLU A 12 -8.688 9.761 2.085 1.00 0.00 O ATOM 0 H GLU A 12 -6.444 5.096 3.740 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.096 5.921 2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.267 6.537 1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.689 7.133 1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.262 7.665 4.054 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.517 8.674 2.830 1.00 0.00 H new ATOM 151 N CYS A 13 -7.315 3.628 1.337 1.00 0.00 N ATOM 152 CA CYS A 13 -7.344 2.586 0.296 1.00 0.00 C ATOM 153 C CYS A 13 -8.432 1.544 0.597 1.00 0.00 C ATOM 154 O CYS A 13 -8.954 1.495 1.717 1.00 0.00 O ATOM 155 CB CYS A 13 -5.974 1.900 0.178 1.00 0.00 C ATOM 156 SG CYS A 13 -5.836 0.774 -1.253 1.00 0.00 S ATOM 0 H CYS A 13 -6.534 3.546 1.988 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.578 3.066 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.200 2.664 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.779 1.338 1.091 1.00 0.00 H new ATOM 161 N CYS A 14 -8.766 0.713 -0.404 1.00 0.00 N ATOM 162 CA CYS A 14 -9.800 -0.325 -0.257 1.00 0.00 C ATOM 163 C CYS A 14 -9.295 -1.542 0.543 1.00 0.00 C ATOM 164 O CYS A 14 -10.047 -2.498 0.771 1.00 0.00 O ATOM 165 CB CYS A 14 -10.293 -0.775 -1.637 1.00 0.00 C ATOM 166 SG CYS A 14 -10.623 0.583 -2.812 1.00 0.00 S ATOM 0 H CYS A 14 -8.333 0.740 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.625 0.115 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.549 -1.442 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.206 -1.356 -1.509 1.00 0.00 H new ATOM 171 N GLU A 15 -8.026 -1.490 0.971 1.00 0.00 N ATOM 172 CA GLU A 15 -7.414 -2.570 1.744 1.00 0.00 C ATOM 173 C GLU A 15 -7.201 -2.125 3.213 1.00 0.00 C ATOM 174 O GLU A 15 -6.119 -1.640 3.565 1.00 0.00 O ATOM 175 CB GLU A 15 -6.086 -2.989 1.087 1.00 0.00 C ATOM 176 CG GLU A 15 -5.638 -4.403 1.437 1.00 0.00 C ATOM 177 CD GLU A 15 -4.515 -4.896 0.547 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.771 -5.782 -0.296 1.00 0.00 O ATOM 179 OE2 GLU A 15 -3.379 -4.396 0.690 1.00 0.00 O ATOM 0 H GLU A 15 -7.402 -0.703 0.791 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.080 -3.433 1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.187 -2.909 0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.307 -2.288 1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.311 -4.430 2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.488 -5.081 1.353 1.00 0.00 H new ATOM 186 N PRO A 16 -8.243 -2.257 4.093 1.00 0.00 N ATOM 187 CA PRO A 16 -8.147 -1.867 5.510 1.00 0.00 C ATOM 188 C PRO A 16 -7.553 -2.957 6.416 1.00 0.00 C ATOM 189 O PRO A 16 -6.848 -2.647 7.380 1.00 0.00 O ATOM 190 CB PRO A 16 -9.610 -1.592 5.911 1.00 0.00 C ATOM 191 CG PRO A 16 -10.456 -1.926 4.716 1.00 0.00 C ATOM 192 CD PRO A 16 -9.603 -2.748 3.792 1.00 0.00 C ATOM 0 HA PRO A 16 -7.476 -1.016 5.630 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.896 -2.199 6.770 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.743 -0.549 6.200 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.345 -2.480 5.016 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.798 -1.018 4.220 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.702 -3.815 3.990 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.869 -2.591 2.747 1.00 0.00 H new ATOM 200 N ASP A 17 -7.843 -4.227 6.095 1.00 0.00 N ATOM 201 CA ASP A 17 -7.359 -5.365 6.889 1.00 0.00 C ATOM 202 C ASP A 17 -6.021 -5.903 6.372 1.00 0.00 C ATOM 203 O ASP A 17 -5.116 -6.180 7.165 1.00 0.00 O ATOM 204 CB ASP A 17 -8.403 -6.489 6.901 1.00 0.00 C ATOM 205 CG ASP A 17 -9.636 -6.132 7.711 1.00 0.00 C ATOM 206 OD1 ASP A 17 -9.649 -6.418 8.927 1.00 0.00 O ATOM 207 OD2 ASP A 17 -10.586 -5.568 7.130 1.00 0.00 O ATOM 0 H ASP A 17 -8.411 -4.491 5.290 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.200 -5.004 7.905 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.699 -6.716 5.877 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.953 -7.393 7.311 1.00 0.00 H new ATOM 212 N LYS A 18 -5.903 -6.047 5.045 1.00 0.00 N ATOM 213 CA LYS A 18 -4.679 -6.559 4.418 1.00 0.00 C ATOM 214 C LYS A 18 -3.716 -5.410 4.057 1.00 0.00 C ATOM 215 O LYS A 18 -2.975 -5.484 3.067 1.00 0.00 O ATOM 216 CB LYS A 18 -5.048 -7.386 3.174 1.00 0.00 C ATOM 217 CG LYS A 18 -4.058 -8.499 2.855 1.00 0.00 C ATOM 218 CD LYS A 18 -4.479 -9.282 1.622 1.00 0.00 C ATOM 219 CE LYS A 18 -3.493 -10.394 1.304 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.898 -11.170 0.100 1.00 0.00 N ATOM 0 H LYS A 18 -6.644 -5.815 4.384 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.160 -7.202 5.129 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.036 -7.823 3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.119 -6.719 2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.068 -8.072 2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.981 -9.174 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.470 -9.708 1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.555 -8.607 0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.503 -9.966 1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.415 -11.065 2.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.199 -11.918 -0.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.831 -11.600 0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.947 -10.535 -0.722 1.00 0.00 H new ATOM 234 N CYS A 19 -3.719 -4.360 4.891 1.00 0.00 N ATOM 235 CA CYS A 19 -2.867 -3.187 4.683 1.00 0.00 C ATOM 236 C CYS A 19 -1.506 -3.362 5.360 1.00 0.00 C ATOM 237 O CYS A 19 -1.429 -3.589 6.572 1.00 0.00 O ATOM 238 CB CYS A 19 -3.565 -1.931 5.217 1.00 0.00 C ATOM 239 SG CYS A 19 -2.668 -0.374 4.902 1.00 0.00 S ATOM 0 H CYS A 19 -4.308 -4.303 5.722 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.698 -3.077 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.555 -1.862 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.710 -2.041 6.292 1.00 0.00 H new ATOM 244 N ILE A 20 -0.442 -3.263 4.559 1.00 0.00 N ATOM 245 CA ILE A 20 0.932 -3.399 5.056 1.00 0.00 C ATOM 246 C ILE A 20 1.756 -2.147 4.742 1.00 0.00 C ATOM 247 O ILE A 20 1.408 -1.378 3.842 1.00 0.00 O ATOM 248 CB ILE A 20 1.652 -4.668 4.499 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.465 -4.838 2.976 1.00 0.00 C ATOM 250 CG2 ILE A 20 1.162 -5.912 5.226 1.00 0.00 C ATOM 251 CD1 ILE A 20 2.555 -4.186 2.149 1.00 0.00 C ATOM 0 H ILE A 20 -0.506 -3.088 3.556 1.00 0.00 H new ATOM 0 HA ILE A 20 0.857 -3.516 6.137 1.00 0.00 H new ATOM 0 HB ILE A 20 2.719 -4.532 4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.430 -5.902 2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.502 -4.416 2.688 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.671 -6.790 4.829 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.376 -5.819 6.291 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.087 -6.019 5.080 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.354 -4.348 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.577 -3.116 2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.519 -4.624 2.407 1.00 0.00 H new ATOM 263 N ILE A 21 2.849 -1.959 5.489 1.00 0.00 N ATOM 264 CA ILE A 21 3.727 -0.797 5.306 1.00 0.00 C ATOM 265 C ILE A 21 4.927 -1.168 4.422 1.00 0.00 C ATOM 266 O ILE A 21 5.875 -1.809 4.883 1.00 0.00 O ATOM 267 CB ILE A 21 4.230 -0.204 6.666 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.160 -0.303 7.767 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.644 1.256 6.499 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.262 -1.559 8.609 1.00 0.00 C ATOM 0 H ILE A 21 3.148 -2.597 6.227 1.00 0.00 H new ATOM 0 HA ILE A 21 3.133 -0.026 4.815 1.00 0.00 H new ATOM 0 HB ILE A 21 5.092 -0.798 6.969 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.241 0.567 8.418 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.173 -0.265 7.306 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.990 1.648 7.456 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.448 1.325 5.767 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.790 1.839 6.156 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.475 -1.557 9.363 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.150 -2.435 7.970 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.235 -1.590 9.100 1.00 0.00 H new ATOM 282 N MET A 22 4.852 -0.747 3.137 1.00 0.00 N ATOM 283 CA MET A 22 5.887 -0.978 2.089 1.00 0.00 C ATOM 284 C MET A 22 6.376 -2.439 2.001 1.00 0.00 C ATOM 285 O MET A 22 6.701 -3.060 3.016 1.00 0.00 O ATOM 286 CB MET A 22 7.091 -0.006 2.241 1.00 0.00 C ATOM 287 CG MET A 22 7.994 -0.236 3.457 1.00 0.00 C ATOM 288 SD MET A 22 7.503 0.744 4.887 1.00 0.00 S ATOM 289 CE MET A 22 8.738 0.241 6.083 1.00 0.00 C ATOM 0 H MET A 22 4.050 -0.223 2.787 1.00 0.00 H new ATOM 0 HA MET A 22 5.383 -0.767 1.146 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.703 -0.075 1.342 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.706 1.013 2.288 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.975 -1.293 3.723 1.00 0.00 H new ATOM 0 HG3 MET A 22 9.023 0.008 3.191 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.567 0.764 7.024 1.00 0.00 H new ATOM 0 HE2 MET A 22 8.669 -0.834 6.247 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.731 0.487 5.706 1.00 0.00 H new ATOM 299 N LEU A 23 6.441 -2.966 0.774 1.00 0.00 N ATOM 300 CA LEU A 23 6.903 -4.337 0.550 1.00 0.00 C ATOM 301 C LEU A 23 7.971 -4.410 -0.567 1.00 0.00 C ATOM 302 O LEU A 23 9.081 -4.876 -0.294 1.00 0.00 O ATOM 303 CB LEU A 23 5.711 -5.286 0.260 1.00 0.00 C ATOM 304 CG LEU A 23 5.963 -6.395 -0.781 1.00 0.00 C ATOM 305 CD1 LEU A 23 6.461 -7.665 -0.104 1.00 0.00 C ATOM 306 CD2 LEU A 23 4.701 -6.672 -1.583 1.00 0.00 C ATOM 0 H LEU A 23 6.180 -2.465 -0.075 1.00 0.00 H new ATOM 0 HA LEU A 23 7.382 -4.674 1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.412 -5.757 1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.868 -4.684 -0.078 1.00 0.00 H new ATOM 0 HG LEU A 23 6.736 -6.051 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.633 -8.435 -0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.393 -7.456 0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.714 -8.014 0.609 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.899 -7.457 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.906 -6.993 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.393 -5.764 -2.102 1.00 0.00 H new ATOM 318 N PRO A 24 7.683 -3.961 -1.836 1.00 0.00 N ATOM 319 CA PRO A 24 8.657 -4.050 -2.925 1.00 0.00 C ATOM 320 C PRO A 24 9.615 -2.850 -2.988 1.00 0.00 C ATOM 321 O PRO A 24 10.225 -2.571 -4.028 1.00 0.00 O ATOM 322 CB PRO A 24 7.774 -4.119 -4.188 1.00 0.00 C ATOM 323 CG PRO A 24 6.364 -3.838 -3.747 1.00 0.00 C ATOM 324 CD PRO A 24 6.436 -3.338 -2.330 1.00 0.00 C ATOM 0 HA PRO A 24 9.318 -4.908 -2.800 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.100 -3.389 -4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.844 -5.101 -4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.899 -3.095 -4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.755 -4.740 -3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.480 -2.250 -2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.569 -3.646 -1.746 1.00 0.00 H new ATOM 332 N THR A 25 9.750 -2.168 -1.851 1.00 0.00 N ATOM 333 CA THR A 25 10.606 -0.979 -1.732 1.00 0.00 C ATOM 334 C THR A 25 11.195 -0.860 -0.325 1.00 0.00 C ATOM 335 O THR A 25 10.658 -1.432 0.629 1.00 0.00 O ATOM 336 CB THR A 25 9.828 0.318 -2.060 1.00 0.00 C ATOM 337 OG1 THR A 25 8.560 0.313 -1.395 1.00 0.00 O ATOM 338 CG2 THR A 25 9.623 0.477 -3.561 1.00 0.00 C ATOM 0 H THR A 25 9.272 -2.420 -0.986 1.00 0.00 H new ATOM 0 HA THR A 25 11.413 -1.102 -2.454 1.00 0.00 H new ATOM 0 HB THR A 25 10.420 1.162 -1.706 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.862 0.033 -2.024 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.073 1.398 -3.758 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.592 0.520 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.056 -0.372 -3.943 1.00 0.00 H new ATOM 346 N TRP A 26 12.301 -0.108 -0.207 1.00 0.00 N ATOM 347 CA TRP A 26 12.983 0.096 1.086 1.00 0.00 C ATOM 348 C TRP A 26 12.379 1.257 1.920 1.00 0.00 C ATOM 349 O TRP A 26 12.178 1.072 3.123 1.00 0.00 O ATOM 350 CB TRP A 26 14.509 0.295 0.901 1.00 0.00 C ATOM 351 CG TRP A 26 14.915 0.950 -0.397 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.745 0.438 -1.652 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.560 2.222 -0.567 1.00 0.00 C ATOM 354 NE1 TRP A 26 15.205 1.319 -2.586 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.725 2.417 -1.952 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.009 3.218 0.310 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.314 3.564 -2.479 1.00 0.00 C ATOM 358 CZ3 TRP A 26 16.597 4.352 -0.215 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.746 4.517 -1.598 1.00 0.00 C ATOM 0 H TRP A 26 12.744 0.370 -0.991 1.00 0.00 H new ATOM 0 HA TRP A 26 12.818 -0.820 1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.884 0.898 1.728 1.00 0.00 H new ATOM 0 HB3 TRP A 26 14.998 -0.677 0.968 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.309 -0.525 -1.873 1.00 0.00 H new ATOM 0 HE1 TRP A 26 15.168 1.182 -3.596 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.897 3.101 1.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 16.426 3.696 -3.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 16.948 5.125 0.452 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.211 5.415 -1.976 1.00 0.00 H new ATOM 370 N PRO A 27 12.073 2.471 1.334 1.00 0.00 N ATOM 371 CA PRO A 27 11.493 3.597 2.102 1.00 0.00 C ATOM 372 C PRO A 27 10.005 3.370 2.452 1.00 0.00 C ATOM 373 O PRO A 27 9.390 2.448 1.908 1.00 0.00 O ATOM 374 CB PRO A 27 11.646 4.805 1.156 1.00 0.00 C ATOM 375 CG PRO A 27 12.522 4.339 0.042 1.00 0.00 C ATOM 376 CD PRO A 27 12.265 2.871 -0.076 1.00 0.00 C ATOM 0 HA PRO A 27 11.993 3.728 3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.677 5.133 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.091 5.654 1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.284 4.856 -0.888 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.572 4.538 0.258 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.384 2.660 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 27 13.102 2.347 -0.537 1.00 0.00 H new ATOM 384 N PRO A 28 9.389 4.202 3.363 1.00 0.00 N ATOM 385 CA PRO A 28 7.966 4.044 3.756 1.00 0.00 C ATOM 386 C PRO A 28 6.989 4.142 2.576 1.00 0.00 C ATOM 387 O PRO A 28 6.948 5.151 1.864 1.00 0.00 O ATOM 388 CB PRO A 28 7.728 5.196 4.742 1.00 0.00 C ATOM 389 CG PRO A 28 9.077 5.568 5.242 1.00 0.00 C ATOM 390 CD PRO A 28 10.015 5.336 4.094 1.00 0.00 C ATOM 0 HA PRO A 28 7.787 3.054 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.244 6.040 4.251 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.077 4.886 5.559 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.102 6.609 5.563 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.356 4.962 6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.105 6.220 3.463 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.019 5.087 4.439 1.00 0.00 H new ATOM 398 N ARG A 29 6.215 3.063 2.380 1.00 0.00 N ATOM 399 CA ARG A 29 5.217 2.974 1.303 1.00 0.00 C ATOM 400 C ARG A 29 4.030 2.097 1.744 1.00 0.00 C ATOM 401 O ARG A 29 3.889 1.793 2.933 1.00 0.00 O ATOM 402 CB ARG A 29 5.853 2.436 0.002 1.00 0.00 C ATOM 403 CG ARG A 29 6.672 3.475 -0.750 1.00 0.00 C ATOM 404 CD ARG A 29 7.104 2.965 -2.116 1.00 0.00 C ATOM 405 NE ARG A 29 7.888 3.962 -2.852 1.00 0.00 N ATOM 406 CZ ARG A 29 8.225 3.865 -4.146 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.856 2.815 -4.878 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.940 4.830 -4.711 1.00 0.00 N ATOM 0 H ARG A 29 6.264 2.228 2.964 1.00 0.00 H new ATOM 0 HA ARG A 29 4.843 3.977 1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.492 1.587 0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.064 2.065 -0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.084 4.385 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.553 3.739 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.695 2.057 -1.994 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.223 2.696 -2.698 1.00 0.00 H new ATOM 0 HE ARG A 29 8.199 4.789 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.307 2.066 -4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.122 2.760 -5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.230 5.639 -4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.200 4.763 -5.695 1.00 0.00 H new ATOM 422 N TYR A 30 3.175 1.704 0.779 1.00 0.00 N ATOM 423 CA TYR A 30 1.981 0.878 1.040 1.00 0.00 C ATOM 424 C TYR A 30 1.561 0.132 -0.226 1.00 0.00 C ATOM 425 O TYR A 30 1.850 0.582 -1.340 1.00 0.00 O ATOM 426 CB TYR A 30 0.798 1.741 1.521 1.00 0.00 C ATOM 427 CG TYR A 30 0.943 2.283 2.928 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.396 3.577 3.149 1.00 0.00 C ATOM 429 CD2 TYR A 30 0.618 1.505 4.032 1.00 0.00 C ATOM 430 CE1 TYR A 30 1.524 4.081 4.429 1.00 0.00 C ATOM 431 CE2 TYR A 30 0.744 2.001 5.316 1.00 0.00 C ATOM 432 CZ TYR A 30 1.197 3.289 5.509 1.00 0.00 C ATOM 433 OH TYR A 30 1.322 3.787 6.786 1.00 0.00 O ATOM 0 H TYR A 30 3.294 1.951 -0.204 1.00 0.00 H new ATOM 0 HA TYR A 30 2.244 0.165 1.822 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.674 2.578 0.834 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.114 1.146 1.467 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.653 4.200 2.305 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.261 0.496 3.885 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.878 5.090 4.583 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.489 1.383 6.164 1.00 0.00 H new ATOM 0 HH TYR A 30 1.050 3.102 7.432 1.00 0.00 H new ATOM 443 N VAL A 31 0.878 -1.008 -0.049 1.00 0.00 N ATOM 444 CA VAL A 31 0.408 -1.820 -1.182 1.00 0.00 C ATOM 445 C VAL A 31 -1.048 -2.249 -0.967 1.00 0.00 C ATOM 446 O VAL A 31 -1.467 -2.515 0.164 1.00 0.00 O ATOM 447 CB VAL A 31 1.281 -3.095 -1.422 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.005 -3.704 -2.797 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.773 -2.804 -1.284 1.00 0.00 C ATOM 0 H VAL A 31 0.639 -1.389 0.866 1.00 0.00 H new ATOM 0 HA VAL A 31 0.492 -1.186 -2.065 1.00 0.00 H new ATOM 0 HB VAL A 31 1.000 -3.811 -0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.627 -4.589 -2.935 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.046 -3.985 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.237 -2.973 -3.572 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.340 -3.718 -1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.066 -2.050 -2.015 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.980 -2.435 -0.279 1.00 0.00 H new ATOM 459 N CYS A 32 -1.797 -2.310 -2.072 1.00 0.00 N ATOM 460 CA CYS A 32 -3.199 -2.728 -2.057 1.00 0.00 C ATOM 461 C CYS A 32 -3.430 -3.790 -3.137 1.00 0.00 C ATOM 462 O CYS A 32 -3.433 -3.485 -4.334 1.00 0.00 O ATOM 463 CB CYS A 32 -4.129 -1.523 -2.269 1.00 0.00 C ATOM 464 SG CYS A 32 -4.189 -0.354 -0.868 1.00 0.00 S ATOM 0 H CYS A 32 -1.448 -2.071 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.430 -3.158 -1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.807 -0.985 -3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.137 -1.889 -2.464 1.00 0.00 H new ATOM 469 N SER A 33 -3.600 -5.043 -2.698 1.00 0.00 N ATOM 470 CA SER A 33 -3.809 -6.173 -3.612 1.00 0.00 C ATOM 471 C SER A 33 -5.281 -6.594 -3.686 1.00 0.00 C ATOM 472 O SER A 33 -5.610 -7.714 -4.102 1.00 0.00 O ATOM 473 CB SER A 33 -2.952 -7.351 -3.163 1.00 0.00 C ATOM 474 OG SER A 33 -1.573 -7.084 -3.346 1.00 0.00 O ATOM 0 H SER A 33 -3.597 -5.301 -1.711 1.00 0.00 H new ATOM 0 HA SER A 33 -3.515 -5.853 -4.612 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.147 -7.565 -2.112 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.230 -8.241 -3.727 1.00 0.00 H new ATOM 0 HG SER A 33 -1.048 -7.856 -3.048 1.00 0.00 H new ATOM 480 N VAL A 34 -6.151 -5.672 -3.305 1.00 0.00 N ATOM 481 CA VAL A 34 -7.599 -5.891 -3.302 1.00 0.00 C ATOM 482 C VAL A 34 -8.225 -5.624 -4.680 1.00 0.00 C ATOM 483 O VAL A 34 -8.599 -6.606 -5.355 1.00 0.00 O ATOM 484 CB VAL A 34 -8.309 -5.031 -2.217 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.166 -5.683 -0.853 1.00 0.00 C ATOM 486 CG2 VAL A 34 -7.784 -3.591 -2.176 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.328 -4.442 -5.073 1.00 0.00 O ATOM 0 H VAL A 34 -5.876 -4.743 -2.986 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.749 -6.943 -3.060 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.364 -4.980 -2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.667 -5.071 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.619 -6.674 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.109 -5.772 -0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.312 -3.033 -1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.717 -3.599 -1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.949 -3.116 -3.143 1.00 0.00 H new