USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot -60:sc= -0.0679 USER MOD Set 1.2: A 28 ASN : amide:sc= -1.51 K(o=-1.6,f=-8.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00873 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 170:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.301 2.263 6.188 1.00 0.00 N ATOM 2 CA GLY A 1 -10.333 3.086 6.810 1.00 0.00 C ATOM 3 C GLY A 1 -10.026 4.192 5.861 1.00 0.00 C ATOM 4 O GLY A 1 -10.443 4.109 4.689 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.544 1.474 6.821 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.711 3.481 7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.433 2.516 7.041 1.00 0.00 H new ATOM 8 N GLY A 2 -9.320 5.203 6.316 1.00 0.00 N ATOM 9 CA GLY A 2 -8.998 6.336 5.469 1.00 0.00 C ATOM 10 C GLY A 2 -8.138 5.920 4.304 1.00 0.00 C ATOM 11 O GLY A 2 -8.328 6.372 3.179 1.00 0.00 O ATOM 0 H GLY A 2 -8.957 5.266 7.267 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.918 6.791 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.479 7.095 6.054 1.00 0.00 H new ATOM 15 N GLY A 3 -7.233 5.037 4.578 1.00 0.00 N ATOM 16 CA GLY A 3 -6.361 4.506 3.593 1.00 0.00 C ATOM 17 C GLY A 3 -5.580 3.406 4.210 1.00 0.00 C ATOM 18 O GLY A 3 -5.915 2.973 5.316 1.00 0.00 O ATOM 0 H GLY A 3 -7.080 4.660 5.513 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.931 4.136 2.741 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.694 5.282 3.218 1.00 0.00 H new ATOM 22 N CYS A 4 -4.569 2.943 3.557 1.00 0.00 N ATOM 23 CA CYS A 4 -3.771 1.886 4.115 1.00 0.00 C ATOM 24 C CYS A 4 -2.470 2.446 4.653 1.00 0.00 C ATOM 25 O CYS A 4 -1.685 3.051 3.920 1.00 0.00 O ATOM 26 CB CYS A 4 -3.564 0.760 3.101 1.00 0.00 C ATOM 27 SG CYS A 4 -5.138 0.082 2.466 1.00 0.00 S ATOM 0 H CYS A 4 -4.270 3.273 2.639 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.301 1.440 4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.971 1.133 2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.990 -0.041 3.566 1.00 0.00 H new ATOM 32 N GLY A 5 -2.261 2.268 5.940 1.00 0.00 N ATOM 33 CA GLY A 5 -1.114 2.837 6.605 1.00 0.00 C ATOM 34 C GLY A 5 0.132 1.992 6.509 1.00 0.00 C ATOM 35 O GLY A 5 1.200 2.412 6.946 1.00 0.00 O ATOM 0 H GLY A 5 -2.877 1.729 6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.909 3.819 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.356 2.991 7.657 1.00 0.00 H new ATOM 39 N GLU A 6 0.027 0.823 5.930 1.00 0.00 N ATOM 40 CA GLU A 6 1.188 -0.031 5.818 1.00 0.00 C ATOM 41 C GLU A 6 1.983 0.294 4.576 1.00 0.00 C ATOM 42 O GLU A 6 1.540 1.064 3.706 1.00 0.00 O ATOM 43 CB GLU A 6 0.858 -1.534 5.854 1.00 0.00 C ATOM 44 CG GLU A 6 -0.170 -1.992 4.841 1.00 0.00 C ATOM 45 CD GLU A 6 -1.558 -1.958 5.388 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.178 -0.882 5.435 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.046 -3.017 5.819 1.00 0.00 O ATOM 0 H GLU A 6 -0.833 0.443 5.534 1.00 0.00 H new ATOM 0 HA GLU A 6 1.790 0.178 6.702 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.778 -2.096 5.694 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.500 -1.787 6.852 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.114 -1.356 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.067 -3.006 4.519 1.00 0.00 H new ATOM 54 N THR A 7 3.142 -0.260 4.491 1.00 0.00 N ATOM 55 CA THR A 7 3.983 -0.082 3.385 1.00 0.00 C ATOM 56 C THR A 7 4.272 -1.442 2.745 1.00 0.00 C ATOM 57 O THR A 7 4.176 -2.481 3.409 1.00 0.00 O ATOM 58 CB THR A 7 5.265 0.631 3.833 1.00 0.00 C ATOM 59 OG1 THR A 7 5.718 0.071 5.069 1.00 0.00 O ATOM 60 CG2 THR A 7 5.030 2.119 4.011 1.00 0.00 C ATOM 0 H THR A 7 3.531 -0.864 5.215 1.00 0.00 H new ATOM 0 HA THR A 7 3.502 0.543 2.632 1.00 0.00 H new ATOM 0 HB THR A 7 6.021 0.491 3.060 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.538 0.526 5.353 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.956 2.598 4.329 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.704 2.552 3.065 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.261 2.278 4.767 1.00 0.00 H new ATOM 68 N CYS A 8 4.601 -1.441 1.484 1.00 0.00 N ATOM 69 CA CYS A 8 4.828 -2.664 0.750 1.00 0.00 C ATOM 70 C CYS A 8 6.219 -2.713 0.236 1.00 0.00 C ATOM 71 O CYS A 8 6.480 -3.262 -0.823 1.00 0.00 O ATOM 72 CB CYS A 8 3.862 -2.774 -0.396 1.00 0.00 C ATOM 73 SG CYS A 8 3.805 -1.337 -1.517 1.00 0.00 S ATOM 0 H CYS A 8 4.721 -0.593 0.931 1.00 0.00 H new ATOM 0 HA CYS A 8 4.672 -3.502 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.118 -3.658 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.863 -2.937 0.008 1.00 0.00 H new ATOM 78 N VAL A 9 7.119 -2.213 1.037 1.00 0.00 N ATOM 79 CA VAL A 9 8.544 -2.165 0.700 1.00 0.00 C ATOM 80 C VAL A 9 9.046 -3.584 0.413 1.00 0.00 C ATOM 81 O VAL A 9 9.864 -3.806 -0.492 1.00 0.00 O ATOM 82 CB VAL A 9 9.387 -1.559 1.847 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.826 -1.320 1.405 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.759 -0.281 2.374 1.00 0.00 C ATOM 0 H VAL A 9 6.899 -1.821 1.952 1.00 0.00 H new ATOM 0 HA VAL A 9 8.656 -1.530 -0.179 1.00 0.00 H new ATOM 0 HB VAL A 9 9.404 -2.282 2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.394 -0.894 2.232 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.276 -2.266 1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.838 -0.629 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.374 0.121 3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.692 0.450 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.760 -0.496 2.753 1.00 0.00 H new ATOM 94 N GLY A 10 8.475 -4.538 1.139 1.00 0.00 N ATOM 95 CA GLY A 10 8.812 -5.926 0.989 1.00 0.00 C ATOM 96 C GLY A 10 8.318 -6.535 -0.318 1.00 0.00 C ATOM 97 O GLY A 10 8.665 -7.674 -0.630 1.00 0.00 O ATOM 0 H GLY A 10 7.764 -4.357 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.895 -6.037 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.390 -6.486 1.824 1.00 0.00 H new ATOM 101 N GLY A 11 7.505 -5.799 -1.072 1.00 0.00 N ATOM 102 CA GLY A 11 7.055 -6.280 -2.354 1.00 0.00 C ATOM 103 C GLY A 11 5.629 -5.885 -2.695 1.00 0.00 C ATOM 104 O GLY A 11 5.377 -5.293 -3.747 1.00 0.00 O ATOM 0 H GLY A 11 7.153 -4.878 -0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.722 -5.900 -3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.134 -7.367 -2.371 1.00 0.00 H new ATOM 108 N THR A 12 4.702 -6.194 -1.819 1.00 0.00 N ATOM 109 CA THR A 12 3.320 -5.947 -2.061 1.00 0.00 C ATOM 110 C THR A 12 2.597 -5.880 -0.740 1.00 0.00 C ATOM 111 O THR A 12 3.187 -6.129 0.323 1.00 0.00 O ATOM 112 CB THR A 12 2.668 -7.021 -2.998 1.00 0.00 C ATOM 113 OG1 THR A 12 1.324 -6.649 -3.351 1.00 0.00 O ATOM 114 CG2 THR A 12 2.656 -8.404 -2.357 1.00 0.00 C ATOM 0 H THR A 12 4.898 -6.626 -0.916 1.00 0.00 H new ATOM 0 HA THR A 12 3.233 -4.995 -2.585 1.00 0.00 H new ATOM 0 HB THR A 12 3.281 -7.064 -3.898 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.938 -7.333 -3.937 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.196 -9.118 -3.040 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.679 -8.715 -2.143 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.085 -8.370 -1.429 1.00 0.00 H new ATOM 122 N CYS A 13 1.377 -5.533 -0.805 1.00 0.00 N ATOM 123 CA CYS A 13 0.545 -5.379 0.358 1.00 0.00 C ATOM 124 C CYS A 13 -0.239 -6.654 0.567 1.00 0.00 C ATOM 125 O CYS A 13 -0.738 -7.247 -0.409 1.00 0.00 O ATOM 126 CB CYS A 13 -0.401 -4.207 0.154 1.00 0.00 C ATOM 127 SG CYS A 13 0.452 -2.685 -0.357 1.00 0.00 S ATOM 0 H CYS A 13 0.897 -5.338 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 13 1.159 -5.183 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.142 -4.472 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.943 -4.019 1.081 1.00 0.00 H new ATOM 132 N ASN A 14 -0.335 -7.095 1.806 1.00 0.00 N ATOM 133 CA ASN A 14 -1.051 -8.323 2.124 1.00 0.00 C ATOM 134 C ASN A 14 -2.538 -8.154 1.950 1.00 0.00 C ATOM 135 O ASN A 14 -3.184 -8.975 1.312 1.00 0.00 O ATOM 136 CB ASN A 14 -0.717 -8.851 3.528 1.00 0.00 C ATOM 137 CG ASN A 14 0.658 -9.494 3.609 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.802 -10.685 3.376 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.672 -8.731 3.954 1.00 0.00 N ATOM 0 H ASN A 14 0.073 -6.623 2.613 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.709 -9.074 1.412 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.770 -8.029 4.242 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.471 -9.580 3.825 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.607 -9.130 4.033 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.523 -7.740 4.143 1.00 0.00 H new ATOM 146 N THR A 15 -3.074 -7.085 2.489 1.00 0.00 N ATOM 147 CA THR A 15 -4.477 -6.795 2.372 1.00 0.00 C ATOM 148 C THR A 15 -4.791 -6.412 0.919 1.00 0.00 C ATOM 149 O THR A 15 -4.247 -5.441 0.413 1.00 0.00 O ATOM 150 CB THR A 15 -4.846 -5.643 3.323 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.421 -5.994 4.654 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.350 -5.389 3.328 1.00 0.00 C ATOM 0 H THR A 15 -2.546 -6.393 3.021 1.00 0.00 H new ATOM 0 HA THR A 15 -5.063 -7.673 2.644 1.00 0.00 H new ATOM 0 HB THR A 15 -4.349 -4.734 2.983 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.648 -5.268 5.272 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.578 -4.570 4.009 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.678 -5.127 2.322 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.870 -6.289 3.656 1.00 0.00 H new ATOM 160 N PRO A 16 -5.679 -7.176 0.229 1.00 0.00 N ATOM 161 CA PRO A 16 -5.997 -6.967 -1.208 1.00 0.00 C ATOM 162 C PRO A 16 -6.718 -5.665 -1.495 1.00 0.00 C ATOM 163 O PRO A 16 -6.871 -5.241 -2.641 1.00 0.00 O ATOM 164 CB PRO A 16 -6.853 -8.180 -1.576 1.00 0.00 C ATOM 165 CG PRO A 16 -6.631 -9.157 -0.475 1.00 0.00 C ATOM 166 CD PRO A 16 -6.417 -8.337 0.755 1.00 0.00 C ATOM 0 HA PRO A 16 -5.087 -6.884 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.906 -7.910 -1.658 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.555 -8.596 -2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.489 -9.819 -0.360 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.767 -9.788 -0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.359 -8.045 1.219 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.844 -8.876 1.509 1.00 0.00 H new ATOM 174 N GLY A 17 -7.108 -5.058 -0.456 1.00 0.00 N ATOM 175 CA GLY A 17 -7.764 -3.773 -0.497 1.00 0.00 C ATOM 176 C GLY A 17 -6.747 -2.667 -0.582 1.00 0.00 C ATOM 177 O GLY A 17 -7.055 -1.538 -0.956 1.00 0.00 O ATOM 0 H GLY A 17 -6.989 -5.429 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.434 -3.727 -1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.379 -3.643 0.394 1.00 0.00 H new ATOM 181 N CYS A 18 -5.535 -3.008 -0.253 1.00 0.00 N ATOM 182 CA CYS A 18 -4.451 -2.098 -0.278 1.00 0.00 C ATOM 183 C CYS A 18 -3.560 -2.465 -1.431 1.00 0.00 C ATOM 184 O CYS A 18 -3.147 -3.616 -1.586 1.00 0.00 O ATOM 185 CB CYS A 18 -3.708 -2.148 1.049 1.00 0.00 C ATOM 186 SG CYS A 18 -4.811 -1.909 2.478 1.00 0.00 S ATOM 0 H CYS A 18 -5.278 -3.949 0.045 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.802 -1.075 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.202 -3.109 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.936 -1.379 1.058 1.00 0.00 H new ATOM 191 N THR A 19 -3.307 -1.509 -2.234 1.00 0.00 N ATOM 192 CA THR A 19 -2.562 -1.662 -3.421 1.00 0.00 C ATOM 193 C THR A 19 -1.172 -1.159 -3.149 1.00 0.00 C ATOM 194 O THR A 19 -0.984 -0.234 -2.339 1.00 0.00 O ATOM 195 CB THR A 19 -3.199 -0.800 -4.494 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.621 -0.985 -4.442 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.701 -1.175 -5.878 1.00 0.00 C ATOM 0 H THR A 19 -3.627 -0.554 -2.076 1.00 0.00 H new ATOM 0 HA THR A 19 -2.538 -2.702 -3.745 1.00 0.00 H new ATOM 0 HB THR A 19 -2.931 0.240 -4.309 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.834 -1.928 -4.602 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.178 -0.537 -6.622 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.620 -1.041 -5.925 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.946 -2.217 -6.083 1.00 0.00 H new ATOM 205 N CYS A 20 -0.225 -1.734 -3.780 1.00 0.00 N ATOM 206 CA CYS A 20 1.114 -1.360 -3.564 1.00 0.00 C ATOM 207 C CYS A 20 1.521 -0.279 -4.517 1.00 0.00 C ATOM 208 O CYS A 20 1.681 -0.501 -5.716 1.00 0.00 O ATOM 209 CB CYS A 20 2.028 -2.553 -3.687 1.00 0.00 C ATOM 210 SG CYS A 20 3.794 -2.189 -3.365 1.00 0.00 S ATOM 0 H CYS A 20 -0.357 -2.480 -4.463 1.00 0.00 H new ATOM 0 HA CYS A 20 1.200 -0.970 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.696 -3.323 -2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.932 -2.967 -4.691 1.00 0.00 H new ATOM 215 N SER A 21 1.632 0.886 -3.998 1.00 0.00 N ATOM 216 CA SER A 21 2.147 1.993 -4.708 1.00 0.00 C ATOM 217 C SER A 21 3.503 2.196 -4.078 1.00 0.00 C ATOM 218 O SER A 21 3.719 3.141 -3.305 1.00 0.00 O ATOM 219 CB SER A 21 1.225 3.225 -4.527 1.00 0.00 C ATOM 220 OG SER A 21 1.641 4.340 -5.307 1.00 0.00 O ATOM 0 H SER A 21 1.359 1.101 -3.039 1.00 0.00 H new ATOM 0 HA SER A 21 2.210 1.841 -5.786 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.205 2.954 -4.802 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.207 3.509 -3.475 1.00 0.00 H new ATOM 0 HG SER A 21 1.027 5.090 -5.159 1.00 0.00 H new ATOM 226 N TRP A 22 4.361 1.194 -4.325 1.00 0.00 N ATOM 227 CA TRP A 22 5.649 1.030 -3.718 1.00 0.00 C ATOM 228 C TRP A 22 6.383 2.352 -3.554 1.00 0.00 C ATOM 229 O TRP A 22 6.472 3.159 -4.493 1.00 0.00 O ATOM 230 CB TRP A 22 6.482 -0.003 -4.501 1.00 0.00 C ATOM 231 CG TRP A 22 7.723 -0.491 -3.788 1.00 0.00 C ATOM 232 CD1 TRP A 22 7.819 -1.598 -3.001 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.028 0.108 -3.789 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.098 -1.727 -2.510 1.00 0.00 N ATOM 235 CE2 TRP A 22 9.855 -0.690 -2.974 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.570 1.238 -4.392 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.193 -0.388 -2.753 1.00 0.00 C ATOM 238 CZ3 TRP A 22 10.896 1.537 -4.173 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.695 0.727 -3.360 1.00 0.00 C ATOM 0 H TRP A 22 4.145 0.451 -4.989 1.00 0.00 H new ATOM 0 HA TRP A 22 5.496 0.647 -2.709 1.00 0.00 H new ATOM 0 HB2 TRP A 22 5.850 -0.861 -4.728 1.00 0.00 H new ATOM 0 HB3 TRP A 22 6.777 0.437 -5.454 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.007 -2.278 -2.792 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.427 -2.475 -1.899 1.00 0.00 H new ATOM 0 HE3 TRP A 22 8.961 1.870 -5.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.812 -1.011 -2.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.326 2.412 -4.637 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.732 0.989 -3.209 1.00 0.00 H new ATOM 250 N PRO A 23 6.941 2.559 -2.374 1.00 0.00 N ATOM 251 CA PRO A 23 6.935 1.559 -1.313 1.00 0.00 C ATOM 252 C PRO A 23 5.742 1.623 -0.336 1.00 0.00 C ATOM 253 O PRO A 23 5.760 0.942 0.688 1.00 0.00 O ATOM 254 CB PRO A 23 8.254 1.851 -0.573 1.00 0.00 C ATOM 255 CG PRO A 23 8.855 3.031 -1.277 1.00 0.00 C ATOM 256 CD PRO A 23 7.717 3.710 -1.978 1.00 0.00 C ATOM 0 HA PRO A 23 6.840 0.558 -1.734 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.073 2.072 0.479 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.922 0.991 -0.608 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.337 3.705 -0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.619 2.715 -1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.163 4.379 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.048 4.303 -2.831 1.00 0.00 H new ATOM 264 N VAL A 24 4.703 2.381 -0.640 1.00 0.00 N ATOM 265 CA VAL A 24 3.605 2.512 0.309 1.00 0.00 C ATOM 266 C VAL A 24 2.312 1.825 -0.168 1.00 0.00 C ATOM 267 O VAL A 24 2.025 1.768 -1.364 1.00 0.00 O ATOM 268 CB VAL A 24 3.304 3.998 0.666 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.534 4.703 1.218 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.734 4.764 -0.521 1.00 0.00 C ATOM 0 H VAL A 24 4.594 2.903 -1.510 1.00 0.00 H new ATOM 0 HA VAL A 24 3.948 1.999 1.207 1.00 0.00 H new ATOM 0 HB VAL A 24 2.544 3.983 1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.285 5.737 1.455 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.870 4.194 2.121 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.330 4.683 0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.539 5.796 -0.228 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.451 4.749 -1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.804 4.296 -0.843 1.00 0.00 H new ATOM 280 N CYS A 25 1.536 1.295 0.756 1.00 0.00 N ATOM 281 CA CYS A 25 0.293 0.744 0.418 1.00 0.00 C ATOM 282 C CYS A 25 -0.742 1.820 0.422 1.00 0.00 C ATOM 283 O CYS A 25 -0.720 2.725 1.256 1.00 0.00 O ATOM 284 CB CYS A 25 -0.100 -0.325 1.382 1.00 0.00 C ATOM 285 SG CYS A 25 0.975 -1.779 1.375 1.00 0.00 S ATOM 0 H CYS A 25 1.771 1.247 1.748 1.00 0.00 H new ATOM 0 HA CYS A 25 0.370 0.301 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.112 0.097 2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.119 -0.642 1.157 1.00 0.00 H new ATOM 290 N THR A 26 -1.602 1.746 -0.508 1.00 0.00 N ATOM 291 CA THR A 26 -2.658 2.680 -0.663 1.00 0.00 C ATOM 292 C THR A 26 -3.940 1.933 -0.953 1.00 0.00 C ATOM 293 O THR A 26 -3.931 0.722 -0.954 1.00 0.00 O ATOM 294 CB THR A 26 -2.321 3.615 -1.803 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.693 2.858 -2.860 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.409 4.726 -1.346 1.00 0.00 C ATOM 0 H THR A 26 -1.599 1.010 -1.214 1.00 0.00 H new ATOM 0 HA THR A 26 -2.788 3.263 0.249 1.00 0.00 H new ATOM 0 HB THR A 26 -3.241 4.072 -2.169 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.617 3.416 -3.662 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.184 5.382 -2.187 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.900 5.300 -0.560 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.483 4.301 -0.960 1.00 0.00 H new ATOM 304 N ARG A 27 -5.020 2.616 -1.181 1.00 0.00 N ATOM 305 CA ARG A 27 -6.234 1.961 -1.523 1.00 0.00 C ATOM 306 C ARG A 27 -6.738 2.523 -2.817 1.00 0.00 C ATOM 307 O ARG A 27 -7.019 3.708 -2.935 1.00 0.00 O ATOM 308 CB ARG A 27 -7.252 2.032 -0.397 1.00 0.00 C ATOM 309 CG ARG A 27 -8.519 1.228 -0.644 1.00 0.00 C ATOM 310 CD ARG A 27 -9.278 0.970 0.654 1.00 0.00 C ATOM 311 NE ARG A 27 -8.477 0.156 1.591 1.00 0.00 N ATOM 312 CZ ARG A 27 -8.939 -0.860 2.341 1.00 0.00 C ATOM 313 NH1 ARG A 27 -10.246 -1.151 2.372 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.089 -1.566 3.083 1.00 0.00 N ATOM 0 H ARG A 27 -5.080 3.633 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.050 0.896 -1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.785 1.678 0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.524 3.075 -0.235 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.162 1.764 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.263 0.278 -1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.535 1.920 1.122 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.215 0.459 0.434 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.487 0.385 1.677 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.905 -0.599 1.822 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.583 -1.924 2.945 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.096 -1.335 3.080 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.431 -2.338 3.655 1.00 0.00 H new ATOM 328 N ASN A 28 -6.830 1.660 -3.765 1.00 0.00 N ATOM 329 CA ASN A 28 -7.155 1.976 -5.180 1.00 0.00 C ATOM 330 C ASN A 28 -8.600 2.431 -5.424 1.00 0.00 C ATOM 331 O ASN A 28 -9.008 2.601 -6.567 1.00 0.00 O ATOM 332 CB ASN A 28 -6.836 0.765 -6.093 1.00 0.00 C ATOM 333 CG ASN A 28 -7.625 -0.510 -5.756 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.755 -0.464 -5.268 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.029 -1.645 -6.003 1.00 0.00 N ATOM 0 H ASN A 28 -6.681 0.663 -3.608 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.523 2.828 -5.430 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.041 1.042 -7.127 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.770 0.546 -6.027 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.500 -2.525 -5.791 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.093 -1.652 -6.408 1.00 0.00 H new ATOM 342 N GLY A 29 -9.355 2.634 -4.385 1.00 0.00 N ATOM 343 CA GLY A 29 -10.733 3.010 -4.568 1.00 0.00 C ATOM 344 C GLY A 29 -11.664 1.970 -4.013 1.00 0.00 C ATOM 345 O GLY A 29 -12.888 2.135 -4.051 1.00 0.00 O ATOM 0 H GLY A 29 -9.051 2.548 -3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.919 3.966 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.935 3.152 -5.630 1.00 0.00 H new ATOM 349 N LEU A 30 -11.087 0.872 -3.541 1.00 0.00 N ATOM 350 CA LEU A 30 -11.841 -0.179 -2.868 1.00 0.00 C ATOM 351 C LEU A 30 -12.496 0.348 -1.588 1.00 0.00 C ATOM 352 O LEU A 30 -12.052 1.380 -1.057 1.00 0.00 O ATOM 353 CB LEU A 30 -10.949 -1.412 -2.602 1.00 0.00 C ATOM 354 CG LEU A 30 -10.760 -2.347 -3.797 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.698 -3.387 -3.520 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.066 -3.039 -4.160 1.00 0.00 C ATOM 0 H LEU A 30 -10.087 0.685 -3.613 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.646 -0.501 -3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.969 -1.067 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.380 -1.982 -1.779 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.437 -1.733 -4.637 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.588 -4.036 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.749 -2.892 -3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.990 -3.984 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.904 -3.698 -5.013 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.416 -3.625 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.815 -2.290 -4.417 1.00 0.00 H new ATOM 368 N PRO A 31 -13.561 -0.348 -1.101 1.00 0.00 N ATOM 369 CA PRO A 31 -14.374 0.058 0.061 1.00 0.00 C ATOM 370 C PRO A 31 -13.603 0.701 1.208 1.00 0.00 C ATOM 371 O PRO A 31 -12.504 0.247 1.604 1.00 0.00 O ATOM 372 CB PRO A 31 -15.008 -1.250 0.500 1.00 0.00 C ATOM 373 CG PRO A 31 -15.248 -1.966 -0.778 1.00 0.00 C ATOM 374 CD PRO A 31 -14.078 -1.618 -1.666 1.00 0.00 C ATOM 0 HA PRO A 31 -15.076 0.843 -0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.348 -1.815 1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.936 -1.082 1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.312 -3.042 -0.618 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.189 -1.655 -1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.319 -2.400 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.388 -1.496 -2.704 1.00 0.00 H new ATOM 382 N VAL A 32 -14.186 1.746 1.742 1.00 0.00 N ATOM 383 CA VAL A 32 -13.592 2.493 2.798 1.00 0.00 C ATOM 384 C VAL A 32 -13.810 1.821 4.130 1.00 0.00 C ATOM 385 O VAL A 32 -14.879 1.874 4.741 1.00 0.00 O ATOM 386 CB VAL A 32 -14.028 3.985 2.796 1.00 0.00 C ATOM 387 CG1 VAL A 32 -15.542 4.147 2.757 1.00 0.00 C ATOM 388 CG2 VAL A 32 -13.439 4.758 3.967 1.00 0.00 C ATOM 0 H VAL A 32 -15.096 2.097 1.445 1.00 0.00 H new ATOM 0 HA VAL A 32 -12.517 2.507 2.619 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.625 4.411 1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -15.795 5.207 2.757 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -15.935 3.681 1.854 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -15.982 3.669 3.632 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -13.772 5.795 3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -13.772 4.310 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -12.351 4.724 3.915 1.00 0.00 H new ATOM 398 N THR A 33 -12.805 1.151 4.525 1.00 0.00 N ATOM 399 CA THR A 33 -12.762 0.431 5.782 1.00 0.00 C ATOM 400 C THR A 33 -11.714 1.128 6.673 1.00 0.00 C ATOM 401 O THR A 33 -11.319 0.662 7.746 1.00 0.00 O ATOM 402 CB THR A 33 -12.388 -1.049 5.485 1.00 0.00 C ATOM 403 OG1 THR A 33 -13.242 -1.526 4.423 1.00 0.00 O ATOM 404 CG2 THR A 33 -12.597 -1.941 6.703 1.00 0.00 C ATOM 0 H THR A 33 -11.946 1.069 3.982 1.00 0.00 H new ATOM 0 HA THR A 33 -13.721 0.434 6.300 1.00 0.00 H new ATOM 0 HB THR A 33 -11.334 -1.088 5.208 1.00 0.00 H new ATOM 0 HG1 THR A 33 -13.021 -2.459 4.219 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.324 -2.967 6.454 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.972 -1.589 7.524 1.00 0.00 H new ATOM 0 HG23 THR A 33 -13.644 -1.907 7.004 1.00 0.00 H new TER 412 THR A 33