USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -42:sc= 0.00542 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -66:sc= 0.371 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -11.568 14.990 -6.042 1.00 0.00 N ATOM 55 CA LEU A 4 -10.496 14.038 -6.300 1.00 0.00 C ATOM 56 C LEU A 4 -9.758 13.645 -5.022 1.00 0.00 C ATOM 57 O LEU A 4 -9.082 12.616 -4.985 1.00 0.00 O ATOM 58 CB LEU A 4 -9.512 14.601 -7.327 1.00 0.00 C ATOM 59 CG LEU A 4 -9.895 14.362 -8.789 1.00 0.00 C ATOM 60 CD1 LEU A 4 -11.023 15.294 -9.203 1.00 0.00 C ATOM 61 CD2 LEU A 4 -8.686 14.549 -9.692 1.00 0.00 C ATOM 0 HA LEU A 4 -10.957 13.137 -6.704 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.414 15.674 -7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.531 14.161 -7.147 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.245 13.335 -8.892 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.283 15.110 -10.246 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.895 15.112 -8.574 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.701 16.329 -9.086 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.976 14.375 -10.728 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.307 15.565 -9.587 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.908 13.840 -9.409 1.00 0.00 H new ATOM 73 N MET A 5 -9.876 14.461 -3.978 1.00 0.00 N ATOM 74 CA MET A 5 -9.201 14.175 -2.715 1.00 0.00 C ATOM 75 C MET A 5 -9.576 12.793 -2.189 1.00 0.00 C ATOM 76 O MET A 5 -8.718 12.041 -1.729 1.00 0.00 O ATOM 77 CB MET A 5 -9.537 15.242 -1.673 1.00 0.00 C ATOM 78 CG MET A 5 -9.201 16.656 -2.120 1.00 0.00 C ATOM 79 SD MET A 5 -8.522 17.664 -0.788 1.00 0.00 S ATOM 80 CE MET A 5 -9.995 18.509 -0.218 1.00 0.00 C ATOM 0 H MET A 5 -10.428 15.319 -3.980 1.00 0.00 H new ATOM 0 HA MET A 5 -8.127 14.189 -2.902 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.600 15.187 -1.438 1.00 0.00 H new ATOM 0 HB3 MET A 5 -8.996 15.022 -0.753 1.00 0.00 H new ATOM 0 HG2 MET A 5 -8.483 16.613 -2.939 1.00 0.00 H new ATOM 0 HG3 MET A 5 -10.101 17.133 -2.509 1.00 0.00 H new ATOM 0 HE1 MET A 5 -9.737 19.172 0.608 1.00 0.00 H new ATOM 0 HE2 MET A 5 -10.418 19.094 -1.035 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.727 17.776 0.120 1.00 0.00 H new ATOM 90 N SER A 6 -10.859 12.460 -2.268 1.00 0.00 N ATOM 91 CA SER A 6 -11.336 11.161 -1.807 1.00 0.00 C ATOM 92 C SER A 6 -11.052 10.075 -2.845 1.00 0.00 C ATOM 93 O SER A 6 -11.337 8.899 -2.618 1.00 0.00 O ATOM 94 CB SER A 6 -12.835 11.219 -1.510 1.00 0.00 C ATOM 95 OG SER A 6 -13.209 10.222 -0.576 1.00 0.00 O ATOM 0 H SER A 6 -11.585 13.069 -2.645 1.00 0.00 H new ATOM 0 HA SER A 6 -10.801 10.911 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.094 12.203 -1.119 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.397 11.085 -2.434 1.00 0.00 H new ATOM 0 HG SER A 6 -12.757 9.381 -0.797 1.00 0.00 H new ATOM 101 N LEU A 7 -10.493 10.476 -3.985 1.00 0.00 N ATOM 102 CA LEU A 7 -10.175 9.539 -5.054 1.00 0.00 C ATOM 103 C LEU A 7 -8.690 9.185 -5.059 1.00 0.00 C ATOM 104 O LEU A 7 -8.291 8.178 -5.641 1.00 0.00 O ATOM 105 CB LEU A 7 -10.574 10.128 -6.409 1.00 0.00 C ATOM 106 CG LEU A 7 -10.387 9.190 -7.603 1.00 0.00 C ATOM 107 CD1 LEU A 7 -11.497 8.152 -7.645 1.00 0.00 C ATOM 108 CD2 LEU A 7 -10.345 9.983 -8.900 1.00 0.00 C ATOM 0 H LEU A 7 -10.252 11.446 -4.190 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.742 8.625 -4.876 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.621 10.429 -6.363 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.990 11.032 -6.581 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.436 8.669 -7.488 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.347 7.494 -8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.480 7.564 -6.727 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.461 8.653 -7.737 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.211 9.301 -9.739 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.280 10.530 -9.022 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.514 10.687 -8.869 1.00 0.00 H new ATOM 120 N VAL A 8 -7.870 10.015 -4.415 1.00 0.00 N ATOM 121 CA VAL A 8 -6.434 9.762 -4.365 1.00 0.00 C ATOM 122 C VAL A 8 -6.055 8.936 -3.136 1.00 0.00 C ATOM 123 O VAL A 8 -5.298 7.972 -3.237 1.00 0.00 O ATOM 124 CB VAL A 8 -5.621 11.078 -4.377 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.692 11.784 -3.031 1.00 0.00 C ATOM 126 CG2 VAL A 8 -4.176 10.805 -4.765 1.00 0.00 C ATOM 0 H VAL A 8 -8.172 10.858 -3.927 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.186 9.193 -5.261 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.063 11.740 -5.122 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.111 12.705 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.730 12.020 -2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.286 11.133 -2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.617 11.741 -4.769 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.729 10.119 -4.045 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.144 10.359 -5.759 1.00 0.00 H new ATOM 136 N ILE A 9 -6.582 9.324 -1.978 1.00 0.00 N ATOM 137 CA ILE A 9 -6.298 8.628 -0.728 1.00 0.00 C ATOM 138 C ILE A 9 -7.022 7.284 -0.656 1.00 0.00 C ATOM 139 O ILE A 9 -6.541 6.341 -0.028 1.00 0.00 O ATOM 140 CB ILE A 9 -6.693 9.496 0.489 1.00 0.00 C ATOM 141 CG1 ILE A 9 -5.861 9.105 1.708 1.00 0.00 C ATOM 142 CG2 ILE A 9 -8.183 9.380 0.792 1.00 0.00 C ATOM 143 CD1 ILE A 9 -4.399 9.467 1.571 1.00 0.00 C ATOM 0 H ILE A 9 -7.211 10.121 -1.880 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.224 8.443 -0.702 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.487 10.538 0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.269 9.596 2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.949 8.031 1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.429 10.002 1.653 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.757 9.714 -0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.430 8.341 1.013 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.863 9.163 2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.977 8.955 0.706 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.302 10.544 1.438 1.00 0.00 H new ATOM 155 N ALA A 10 -8.182 7.206 -1.298 1.00 0.00 N ATOM 156 CA ALA A 10 -8.976 5.982 -1.302 1.00 0.00 C ATOM 157 C ALA A 10 -8.187 4.800 -1.867 1.00 0.00 C ATOM 158 O ALA A 10 -7.959 3.810 -1.172 1.00 0.00 O ATOM 159 CB ALA A 10 -10.257 6.189 -2.096 1.00 0.00 C ATOM 0 H ALA A 10 -8.594 7.977 -1.823 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.230 5.747 -0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.841 5.268 -2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -10.840 6.991 -1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.009 6.456 -3.123 1.00 0.00 H new ATOM 165 N PRO A 11 -7.766 4.883 -3.142 1.00 0.00 N ATOM 166 CA PRO A 11 -7.010 3.809 -3.798 1.00 0.00 C ATOM 167 C PRO A 11 -5.663 3.543 -3.131 1.00 0.00 C ATOM 168 O PRO A 11 -5.345 2.403 -2.792 1.00 0.00 O ATOM 169 CB PRO A 11 -6.806 4.326 -5.227 1.00 0.00 C ATOM 170 CG PRO A 11 -6.990 5.801 -5.135 1.00 0.00 C ATOM 171 CD PRO A 11 -8.000 6.021 -4.046 1.00 0.00 C ATOM 0 HA PRO A 11 -7.542 2.859 -3.747 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.813 4.075 -5.599 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.526 3.881 -5.914 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.049 6.298 -4.901 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.341 6.211 -6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.848 6.975 -3.541 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.018 6.025 -4.435 1.00 0.00 H new ATOM 179 N ILE A 12 -4.872 4.597 -2.949 1.00 0.00 N ATOM 180 CA ILE A 12 -3.556 4.468 -2.327 1.00 0.00 C ATOM 181 C ILE A 12 -3.630 3.696 -1.016 1.00 0.00 C ATOM 182 O ILE A 12 -2.665 3.052 -0.607 1.00 0.00 O ATOM 183 CB ILE A 12 -2.915 5.844 -2.066 1.00 0.00 C ATOM 184 CG1 ILE A 12 -3.883 6.747 -1.309 1.00 0.00 C ATOM 185 CG2 ILE A 12 -2.493 6.492 -3.376 1.00 0.00 C ATOM 186 CD1 ILE A 12 -3.729 6.681 0.197 1.00 0.00 C ATOM 0 H ILE A 12 -5.118 5.548 -3.223 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.935 3.915 -3.031 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.026 5.701 -1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.736 7.777 -1.635 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.904 6.472 -1.573 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.042 7.463 -3.173 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.768 5.854 -3.881 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.366 6.624 -4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.451 7.350 0.666 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.906 5.660 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.719 6.985 0.473 1.00 0.00 H new ATOM 198 N PHE A 13 -4.783 3.760 -0.368 1.00 0.00 N ATOM 199 CA PHE A 13 -4.987 3.059 0.893 1.00 0.00 C ATOM 200 C PHE A 13 -4.958 1.553 0.674 1.00 0.00 C ATOM 201 O PHE A 13 -4.012 0.876 1.073 1.00 0.00 O ATOM 202 CB PHE A 13 -6.317 3.475 1.527 1.00 0.00 C ATOM 203 CG PHE A 13 -6.221 3.742 3.002 1.00 0.00 C ATOM 204 CD1 PHE A 13 -5.633 4.905 3.472 1.00 0.00 C ATOM 205 CD2 PHE A 13 -6.720 2.830 3.918 1.00 0.00 C ATOM 206 CE1 PHE A 13 -5.544 5.154 4.828 1.00 0.00 C ATOM 207 CE2 PHE A 13 -6.634 3.073 5.276 1.00 0.00 C ATOM 208 CZ PHE A 13 -6.045 4.236 5.732 1.00 0.00 C ATOM 0 H PHE A 13 -5.592 4.289 -0.693 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.178 3.329 1.572 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.684 4.371 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.053 2.690 1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.240 5.625 2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.181 1.919 3.567 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.084 6.065 5.181 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.027 2.354 5.980 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.976 4.428 6.793 1.00 0.00 H new ATOM 218 N VAL A 14 -5.998 1.035 0.027 1.00 0.00 N ATOM 219 CA VAL A 14 -6.091 -0.392 -0.254 1.00 0.00 C ATOM 220 C VAL A 14 -4.865 -0.889 -1.015 1.00 0.00 C ATOM 221 O VAL A 14 -4.545 -2.076 -0.983 1.00 0.00 O ATOM 222 CB VAL A 14 -7.354 -0.721 -1.072 1.00 0.00 C ATOM 223 CG1 VAL A 14 -7.543 -2.226 -1.180 1.00 0.00 C ATOM 224 CG2 VAL A 14 -8.578 -0.065 -0.451 1.00 0.00 C ATOM 0 H VAL A 14 -6.788 1.584 -0.312 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.145 -0.899 0.710 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.228 -0.321 -2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.440 -2.439 -1.761 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.677 -2.667 -1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.647 -2.652 -0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -9.461 -0.308 -1.042 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.711 -0.432 0.567 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -8.441 1.016 -0.432 1.00 0.00 H new ATOM 234 N GLY A 15 -4.182 0.024 -1.701 1.00 0.00 N ATOM 235 CA GLY A 15 -3.002 -0.348 -2.458 1.00 0.00 C ATOM 236 C GLY A 15 -1.758 -0.433 -1.595 1.00 0.00 C ATOM 237 O GLY A 15 -0.839 -1.195 -1.894 1.00 0.00 O ATOM 0 H GLY A 15 -4.426 1.014 -1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.172 -1.311 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.840 0.381 -3.252 1.00 0.00 H new ATOM 241 N LEU A 16 -1.728 0.352 -0.523 1.00 0.00 N ATOM 242 CA LEU A 16 -0.585 0.360 0.384 1.00 0.00 C ATOM 243 C LEU A 16 -0.712 -0.740 1.433 1.00 0.00 C ATOM 244 O LEU A 16 0.289 -1.275 1.909 1.00 0.00 O ATOM 245 CB LEU A 16 -0.456 1.723 1.067 1.00 0.00 C ATOM 246 CG LEU A 16 0.491 2.707 0.377 1.00 0.00 C ATOM 247 CD1 LEU A 16 0.031 2.984 -1.046 1.00 0.00 C ATOM 248 CD2 LEU A 16 0.584 4.001 1.171 1.00 0.00 C ATOM 0 H LEU A 16 -2.480 0.990 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 16 0.313 0.172 -0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.445 2.177 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.113 1.569 2.090 1.00 0.00 H new ATOM 0 HG LEU A 16 1.483 2.257 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.717 3.686 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.017 2.052 -1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.971 3.413 -1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.262 4.690 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.405 4.454 1.246 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.962 3.788 2.171 1.00 0.00 H new ATOM 260 N VAL A 17 -1.949 -1.079 1.785 1.00 0.00 N ATOM 261 CA VAL A 17 -2.198 -2.124 2.773 1.00 0.00 C ATOM 262 C VAL A 17 -2.007 -3.494 2.149 1.00 0.00 C ATOM 263 O VAL A 17 -1.198 -4.298 2.612 1.00 0.00 O ATOM 264 CB VAL A 17 -3.628 -2.063 3.352 1.00 0.00 C ATOM 265 CG1 VAL A 17 -3.648 -2.610 4.771 1.00 0.00 C ATOM 266 CG2 VAL A 17 -4.185 -0.644 3.315 1.00 0.00 C ATOM 0 H VAL A 17 -2.791 -0.648 1.403 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.485 -1.957 3.580 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.269 -2.685 2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.663 -2.560 5.166 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.311 -3.646 4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.985 -2.016 5.399 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.193 -0.638 3.730 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.546 0.013 3.905 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.215 -0.292 2.284 1.00 0.00 H new ATOM 276 N LEU A 18 -2.768 -3.751 1.092 1.00 0.00 N ATOM 277 CA LEU A 18 -2.700 -5.022 0.391 1.00 0.00 C ATOM 278 C LEU A 18 -1.253 -5.397 0.083 1.00 0.00 C ATOM 279 O LEU A 18 -0.910 -6.575 -0.001 1.00 0.00 O ATOM 280 CB LEU A 18 -3.510 -4.956 -0.905 1.00 0.00 C ATOM 281 CG LEU A 18 -4.990 -5.317 -0.762 1.00 0.00 C ATOM 282 CD1 LEU A 18 -5.781 -4.803 -1.954 1.00 0.00 C ATOM 283 CD2 LEU A 18 -5.158 -6.821 -0.615 1.00 0.00 C ATOM 0 H LEU A 18 -3.441 -3.091 0.702 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.125 -5.790 1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.435 -3.947 -1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.056 -5.628 -1.634 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.378 -4.839 0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.831 -5.069 -1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.685 -3.719 -2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.394 -5.252 -2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.217 -7.061 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.755 -7.320 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.623 -7.162 0.271 1.00 0.00 H new ATOM 295 N GLU A 19 -0.410 -4.381 -0.078 1.00 0.00 N ATOM 296 CA GLU A 19 1.002 -4.596 -0.368 1.00 0.00 C ATOM 297 C GLU A 19 1.754 -4.994 0.897 1.00 0.00 C ATOM 298 O GLU A 19 2.611 -5.877 0.873 1.00 0.00 O ATOM 299 CB GLU A 19 1.618 -3.328 -0.965 1.00 0.00 C ATOM 300 CG GLU A 19 1.508 -3.253 -2.479 1.00 0.00 C ATOM 301 CD GLU A 19 2.104 -1.979 -3.044 1.00 0.00 C ATOM 302 OE1 GLU A 19 2.031 -0.935 -2.362 1.00 0.00 O ATOM 303 OE2 GLU A 19 2.645 -2.025 -4.169 1.00 0.00 O ATOM 0 H GLU A 19 -0.682 -3.400 -0.012 1.00 0.00 H new ATOM 0 HA GLU A 19 1.085 -5.406 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.129 -2.457 -0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.670 -3.277 -0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.013 -4.113 -2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.459 -3.318 -2.767 1.00 0.00 H new ATOM 310 N MET A 20 1.423 -4.332 2.003 1.00 0.00 N ATOM 311 CA MET A 20 2.054 -4.604 3.285 1.00 0.00 C ATOM 312 C MET A 20 2.023 -6.090 3.620 1.00 0.00 C ATOM 313 O MET A 20 2.994 -6.641 4.138 1.00 0.00 O ATOM 314 CB MET A 20 1.347 -3.816 4.385 1.00 0.00 C ATOM 315 CG MET A 20 2.224 -3.557 5.590 1.00 0.00 C ATOM 316 SD MET A 20 1.308 -2.877 6.987 1.00 0.00 S ATOM 317 CE MET A 20 1.033 -4.353 7.963 1.00 0.00 C ATOM 0 H MET A 20 0.715 -3.598 2.033 1.00 0.00 H new ATOM 0 HA MET A 20 3.097 -4.295 3.218 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.007 -2.863 3.979 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.459 -4.363 4.701 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.701 -4.489 5.893 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.020 -2.866 5.313 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.476 -4.095 8.864 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.463 -5.075 7.378 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.992 -4.789 8.242 1.00 0.00 H new ATOM 327 N ILE A 21 0.900 -6.733 3.325 1.00 0.00 N ATOM 328 CA ILE A 21 0.741 -8.151 3.598 1.00 0.00 C ATOM 329 C ILE A 21 1.325 -8.985 2.467 1.00 0.00 C ATOM 330 O ILE A 21 1.838 -10.081 2.693 1.00 0.00 O ATOM 331 CB ILE A 21 -0.748 -8.515 3.843 1.00 0.00 C ATOM 332 CG1 ILE A 21 -0.970 -10.029 3.748 1.00 0.00 C ATOM 333 CG2 ILE A 21 -1.657 -7.774 2.870 1.00 0.00 C ATOM 334 CD1 ILE A 21 -0.899 -10.559 2.332 1.00 0.00 C ATOM 0 H ILE A 21 0.086 -6.292 2.896 1.00 0.00 H new ATOM 0 HA ILE A 21 1.291 -8.379 4.511 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.005 -8.201 4.855 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.222 -10.537 4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.944 -10.273 4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.695 -8.046 3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.533 -6.699 3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.394 -8.046 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.065 -11.636 2.338 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.665 -10.077 1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.084 -10.346 1.913 1.00 0.00 H new ATOM 346 N SER A 22 1.245 -8.464 1.252 1.00 0.00 N ATOM 347 CA SER A 22 1.768 -9.168 0.091 1.00 0.00 C ATOM 348 C SER A 22 3.252 -9.473 0.264 1.00 0.00 C ATOM 349 O SER A 22 3.754 -10.472 -0.252 1.00 0.00 O ATOM 350 CB SER A 22 1.530 -8.344 -1.174 1.00 0.00 C ATOM 351 OG SER A 22 2.692 -7.623 -1.550 1.00 0.00 O ATOM 0 H SER A 22 0.824 -7.558 1.045 1.00 0.00 H new ATOM 0 HA SER A 22 1.240 -10.117 -0.005 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.230 -9.004 -1.988 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.707 -7.649 -1.007 1.00 0.00 H new ATOM 0 HG SER A 22 2.889 -6.943 -0.872 1.00 0.00 H new ATOM 357 N ARG A 23 3.946 -8.615 1.003 1.00 0.00 N ATOM 358 CA ARG A 23 5.367 -8.805 1.252 1.00 0.00 C ATOM 359 C ARG A 23 5.576 -9.927 2.260 1.00 0.00 C ATOM 360 O ARG A 23 6.440 -10.785 2.081 1.00 0.00 O ATOM 361 CB ARG A 23 6.002 -7.507 1.760 1.00 0.00 C ATOM 362 CG ARG A 23 6.890 -6.821 0.734 1.00 0.00 C ATOM 363 CD ARG A 23 6.172 -6.641 -0.594 1.00 0.00 C ATOM 364 NE ARG A 23 6.890 -5.735 -1.488 1.00 0.00 N ATOM 365 CZ ARG A 23 6.857 -4.408 -1.382 1.00 0.00 C ATOM 366 NH1 ARG A 23 6.141 -3.830 -0.426 1.00 0.00 N ATOM 367 NH2 ARG A 23 7.539 -3.658 -2.236 1.00 0.00 N ATOM 0 H ARG A 23 3.547 -7.783 1.439 1.00 0.00 H new ATOM 0 HA ARG A 23 5.851 -9.080 0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.212 -6.820 2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.592 -7.725 2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.203 -5.849 1.114 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.795 -7.410 0.583 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.056 -7.611 -1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.169 -6.253 -0.414 1.00 0.00 H new ATOM 0 HE ARG A 23 7.449 -6.143 -2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.612 -4.403 0.232 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.119 -2.813 -0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.089 -4.097 -2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.514 -2.642 -2.155 1.00 0.00 H new ATOM 381 N VAL A 24 4.763 -9.924 3.311 1.00 0.00 N ATOM 382 CA VAL A 24 4.842 -10.954 4.341 1.00 0.00 C ATOM 383 C VAL A 24 4.700 -12.331 3.717 1.00 0.00 C ATOM 384 O VAL A 24 5.272 -13.310 4.196 1.00 0.00 O ATOM 385 CB VAL A 24 3.749 -10.774 5.412 1.00 0.00 C ATOM 386 CG1 VAL A 24 4.049 -11.630 6.632 1.00 0.00 C ATOM 387 CG2 VAL A 24 3.611 -9.309 5.799 1.00 0.00 C ATOM 0 H VAL A 24 4.042 -9.220 3.472 1.00 0.00 H new ATOM 0 HA VAL A 24 5.816 -10.859 4.821 1.00 0.00 H new ATOM 0 HB VAL A 24 2.799 -11.103 4.991 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.266 -11.489 7.377 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.087 -12.679 6.340 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.009 -11.336 7.055 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.834 -9.204 6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.558 -8.947 6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.342 -8.724 4.920 1.00 0.00 H new ATOM 397 N LEU A 25 3.933 -12.392 2.638 1.00 0.00 N ATOM 398 CA LEU A 25 3.710 -13.639 1.928 1.00 0.00 C ATOM 399 C LEU A 25 5.010 -14.209 1.382 1.00 0.00 C ATOM 400 O LEU A 25 5.080 -15.387 1.033 1.00 0.00 O ATOM 401 CB LEU A 25 2.716 -13.423 0.786 1.00 0.00 C ATOM 402 CG LEU A 25 1.242 -13.492 1.188 1.00 0.00 C ATOM 403 CD1 LEU A 25 0.364 -12.878 0.109 1.00 0.00 C ATOM 404 CD2 LEU A 25 0.831 -14.932 1.456 1.00 0.00 C ATOM 0 H LEU A 25 3.453 -11.587 2.235 1.00 0.00 H new ATOM 0 HA LEU A 25 3.298 -14.357 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.909 -12.449 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.902 -14.172 0.016 1.00 0.00 H new ATOM 0 HG LEU A 25 1.108 -12.919 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.681 -12.937 0.413 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.642 -11.834 -0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.501 -13.423 -0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.221 -14.963 1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.981 -15.527 0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.438 -15.339 2.265 1.00 0.00 H new ATOM 416 N ASP A 26 6.035 -13.372 1.293 1.00 0.00 N ATOM 417 CA ASP A 26 7.313 -13.816 0.771 1.00 0.00 C ATOM 418 C ASP A 26 8.468 -12.987 1.326 1.00 0.00 C ATOM 419 O ASP A 26 9.488 -12.804 0.661 1.00 0.00 O ATOM 420 CB ASP A 26 7.275 -13.741 -0.749 1.00 0.00 C ATOM 421 CG ASP A 26 8.315 -14.628 -1.404 1.00 0.00 C ATOM 422 OD1 ASP A 26 8.326 -15.844 -1.116 1.00 0.00 O ATOM 423 OD2 ASP A 26 9.119 -14.108 -2.206 1.00 0.00 O ATOM 0 H ASP A 26 6.004 -12.392 1.573 1.00 0.00 H new ATOM 0 HA ASP A 26 7.484 -14.845 1.086 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.284 -14.031 -1.098 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.434 -12.709 -1.062 1.00 0.00 H new ATOM 428 N GLU A 27 8.303 -12.491 2.548 1.00 0.00 N ATOM 429 CA GLU A 27 9.335 -11.685 3.190 1.00 0.00 C ATOM 430 C GLU A 27 10.156 -12.530 4.161 1.00 0.00 C ATOM 431 O GLU A 27 10.048 -12.378 5.378 1.00 0.00 O ATOM 432 CB GLU A 27 8.702 -10.503 3.927 1.00 0.00 C ATOM 433 CG GLU A 27 8.763 -9.200 3.148 1.00 0.00 C ATOM 434 CD GLU A 27 8.646 -7.981 4.042 1.00 0.00 C ATOM 435 OE1 GLU A 27 7.672 -7.907 4.820 1.00 0.00 O ATOM 436 OE2 GLU A 27 9.528 -7.100 3.963 1.00 0.00 O ATOM 0 H GLU A 27 7.466 -12.633 3.113 1.00 0.00 H new ATOM 0 HA GLU A 27 10.002 -11.304 2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.660 -10.738 4.146 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.207 -10.369 4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.703 -9.154 2.598 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.960 -9.184 2.411 1.00 0.00 H new