USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 GLY N :NH3+ -158:sc= 1.28 (180deg=1.21) USER MOD Single : A 5 SER OG : rot -60:sc= 0.3 USER MOD Single : A 9 MET CE :methyl 163:sc= -2.23! (180deg=-2.4) USER MOD Single : A 10 GLN : amide:sc= -0.838 K(o=-0.84,f=-2.8) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0123 (180deg=-0.196) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.622 K(o=-0.62,f=-1.2) USER MOD Single : A 23 HIS : no HD1:sc= -0.0369 X(o=-0.037,f=-0.42) USER MOD Single : A 28 SER OG : rot 73:sc= 1.17 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.071 -4.884 3.537 1.00 0.00 N ATOM 2 CA GLY A 1 -11.248 -5.049 2.074 1.00 0.00 C ATOM 3 C GLY A 1 -10.473 -4.009 1.299 1.00 0.00 C ATOM 4 O GLY A 1 -9.660 -3.285 1.869 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.283 -5.782 4.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.089 -4.607 3.739 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.717 -4.146 3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.919 -6.045 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.307 -4.976 1.824 1.00 0.00 H new ATOM 10 N LEU A 2 -10.716 -3.935 0.001 1.00 0.00 N ATOM 11 CA LEU A 2 -10.063 -2.948 -0.841 1.00 0.00 C ATOM 12 C LEU A 2 -11.078 -1.910 -1.299 1.00 0.00 C ATOM 13 O LEU A 2 -12.203 -2.267 -1.649 1.00 0.00 O ATOM 14 CB LEU A 2 -9.405 -3.605 -2.062 1.00 0.00 C ATOM 15 CG LEU A 2 -8.080 -4.338 -1.801 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.294 -5.584 -0.955 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.416 -4.701 -3.116 1.00 0.00 C ATOM 0 H LEU A 2 -11.363 -4.549 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.282 -2.464 -0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.111 -4.315 -2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.229 -2.835 -2.813 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.426 -3.666 -1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.337 -6.079 -0.789 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.729 -5.302 0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.970 -6.264 -1.474 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.478 -5.220 -2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.077 -5.351 -3.690 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.216 -3.793 -3.685 1.00 0.00 H new ATOM 29 N ILE A 3 -10.680 -0.635 -1.294 1.00 0.00 N ATOM 30 CA ILE A 3 -11.572 0.461 -1.685 1.00 0.00 C ATOM 31 C ILE A 3 -12.764 0.547 -0.728 1.00 0.00 C ATOM 32 O ILE A 3 -13.856 0.049 -1.020 1.00 0.00 O ATOM 33 CB ILE A 3 -12.077 0.300 -3.143 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.895 0.125 -4.104 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.923 1.502 -3.555 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.307 -0.113 -5.542 1.00 0.00 C ATOM 0 H ILE A 3 -9.743 -0.335 -1.023 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.996 1.385 -1.629 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.700 -0.593 -3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.267 1.015 -4.058 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.286 -0.713 -3.767 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.268 1.370 -4.581 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.783 1.586 -2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.323 2.409 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.417 -0.227 -6.161 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.910 -1.019 -5.603 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.891 0.736 -5.898 1.00 0.00 H new ATOM 48 N GLU A 4 -12.547 1.163 0.428 1.00 0.00 N ATOM 49 CA GLU A 4 -13.591 1.273 1.437 1.00 0.00 C ATOM 50 C GLU A 4 -13.650 2.679 2.031 1.00 0.00 C ATOM 51 O GLU A 4 -14.575 3.440 1.734 1.00 0.00 O ATOM 52 CB GLU A 4 -13.398 0.233 2.547 1.00 0.00 C ATOM 53 CG GLU A 4 -13.388 -1.202 2.038 1.00 0.00 C ATOM 54 CD GLU A 4 -13.377 -2.227 3.151 1.00 0.00 C ATOM 55 OE1 GLU A 4 -12.299 -2.474 3.733 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.445 -2.803 3.442 1.00 0.00 O ATOM 0 H GLU A 4 -11.659 1.593 0.689 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.541 1.076 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.459 0.434 3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.196 0.344 3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.265 -1.365 1.411 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.512 -1.351 1.406 1.00 0.00 H new ATOM 63 N SER A 5 -12.660 3.038 2.844 1.00 0.00 N ATOM 64 CA SER A 5 -12.689 4.324 3.538 1.00 0.00 C ATOM 65 C SER A 5 -11.362 4.623 4.236 1.00 0.00 C ATOM 66 O SER A 5 -11.328 4.915 5.435 1.00 0.00 O ATOM 67 CB SER A 5 -13.836 4.341 4.557 1.00 0.00 C ATOM 68 OG SER A 5 -14.004 5.628 5.133 1.00 0.00 O ATOM 0 H SER A 5 -11.838 2.466 3.037 1.00 0.00 H new ATOM 0 HA SER A 5 -12.851 5.102 2.792 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.762 4.037 4.069 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.636 3.613 5.343 1.00 0.00 H new ATOM 0 HG SER A 5 -13.178 5.893 5.588 1.00 0.00 H new ATOM 74 N ILE A 6 -10.273 4.565 3.488 1.00 0.00 N ATOM 75 CA ILE A 6 -8.968 4.914 4.032 1.00 0.00 C ATOM 76 C ILE A 6 -8.313 6.013 3.187 1.00 0.00 C ATOM 77 O ILE A 6 -8.345 5.963 1.953 1.00 0.00 O ATOM 78 CB ILE A 6 -8.040 3.680 4.131 1.00 0.00 C ATOM 79 CG1 ILE A 6 -8.639 2.636 5.081 1.00 0.00 C ATOM 80 CG2 ILE A 6 -6.655 4.086 4.607 1.00 0.00 C ATOM 81 CD1 ILE A 6 -7.771 1.409 5.276 1.00 0.00 C ATOM 0 H ILE A 6 -10.264 4.282 2.508 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.122 5.291 5.043 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.950 3.241 3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.815 3.101 6.051 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.610 2.324 4.696 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.019 3.203 4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.222 4.796 3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.730 4.550 5.591 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.264 0.719 5.961 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.615 0.917 4.316 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.808 1.707 5.692 1.00 0.00 H new ATOM 93 N ALA A 7 -7.750 7.015 3.859 1.00 0.00 N ATOM 94 CA ALA A 7 -7.131 8.157 3.193 1.00 0.00 C ATOM 95 C ALA A 7 -5.672 7.866 2.837 1.00 0.00 C ATOM 96 O ALA A 7 -5.045 7.004 3.447 1.00 0.00 O ATOM 97 CB ALA A 7 -7.232 9.386 4.084 1.00 0.00 C ATOM 0 H ALA A 7 -7.710 7.058 4.877 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.664 8.347 2.262 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.769 10.237 3.584 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.281 9.608 4.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.718 9.195 5.026 1.00 0.00 H new ATOM 103 N CYS A 8 -5.138 8.609 1.866 1.00 0.00 N ATOM 104 CA CYS A 8 -3.800 8.352 1.326 1.00 0.00 C ATOM 105 C CYS A 8 -2.703 8.395 2.385 1.00 0.00 C ATOM 106 O CYS A 8 -2.711 9.237 3.289 1.00 0.00 O ATOM 107 CB CYS A 8 -3.446 9.366 0.241 1.00 0.00 C ATOM 108 SG CYS A 8 -4.503 9.324 -1.235 1.00 0.00 S ATOM 0 H CYS A 8 -5.616 9.400 1.434 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.844 7.343 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.492 10.366 0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.414 9.199 -0.067 1.00 0.00 H new ATOM 113 N MET A 9 -1.770 7.471 2.242 1.00 0.00 N ATOM 114 CA MET A 9 -0.527 7.466 2.997 1.00 0.00 C ATOM 115 C MET A 9 0.648 7.544 2.025 1.00 0.00 C ATOM 116 O MET A 9 0.476 7.345 0.819 1.00 0.00 O ATOM 117 CB MET A 9 -0.422 6.210 3.870 1.00 0.00 C ATOM 118 CG MET A 9 -0.413 4.899 3.101 1.00 0.00 C ATOM 119 SD MET A 9 0.040 3.505 4.145 1.00 0.00 S ATOM 120 CE MET A 9 -0.927 3.852 5.609 1.00 0.00 C ATOM 0 H MET A 9 -1.854 6.692 1.589 1.00 0.00 H new ATOM 0 HA MET A 9 -0.508 8.331 3.660 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.490 6.273 4.464 1.00 0.00 H new ATOM 0 HB3 MET A 9 -1.258 6.199 4.569 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.400 4.724 2.672 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.288 4.972 2.270 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.998 2.952 6.220 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.446 4.643 6.184 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.927 4.172 5.317 1.00 0.00 H new ATOM 130 N GLN A 10 1.829 7.847 2.549 1.00 0.00 N ATOM 131 CA GLN A 10 3.001 8.084 1.715 1.00 0.00 C ATOM 132 C GLN A 10 3.793 6.800 1.474 1.00 0.00 C ATOM 133 O GLN A 10 3.528 5.763 2.087 1.00 0.00 O ATOM 134 CB GLN A 10 3.922 9.136 2.352 1.00 0.00 C ATOM 135 CG GLN A 10 3.273 10.497 2.573 1.00 0.00 C ATOM 136 CD GLN A 10 2.278 10.499 3.718 1.00 0.00 C ATOM 137 OE1 GLN A 10 2.424 9.749 4.683 1.00 0.00 O ATOM 138 NE2 GLN A 10 1.258 11.333 3.617 1.00 0.00 N ATOM 0 H GLN A 10 2.001 7.935 3.551 1.00 0.00 H new ATOM 0 HA GLN A 10 2.638 8.452 0.756 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.276 8.757 3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.798 9.265 1.717 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.049 11.236 2.772 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.767 10.805 1.658 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.173 11.938 2.801 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.555 11.371 4.356 1.00 0.00 H new ATOM 147 N LYS A 11 4.779 6.898 0.587 1.00 0.00 N ATOM 148 CA LYS A 11 5.610 5.766 0.204 1.00 0.00 C ATOM 149 C LYS A 11 6.323 5.163 1.412 1.00 0.00 C ATOM 150 O LYS A 11 6.953 5.874 2.197 1.00 0.00 O ATOM 151 CB LYS A 11 6.635 6.214 -0.839 1.00 0.00 C ATOM 152 CG LYS A 11 7.474 5.076 -1.408 1.00 0.00 C ATOM 153 CD LYS A 11 8.471 5.573 -2.454 1.00 0.00 C ATOM 154 CE LYS A 11 9.587 6.408 -1.831 1.00 0.00 C ATOM 155 NZ LYS A 11 10.450 5.597 -0.928 1.00 0.00 N ATOM 0 H LYS A 11 5.023 7.768 0.114 1.00 0.00 H new ATOM 0 HA LYS A 11 4.965 4.996 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.113 6.712 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.299 6.952 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.012 4.582 -0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.818 4.330 -1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.905 4.720 -2.975 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.946 6.169 -3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.198 6.845 -2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.152 7.235 -1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.321 6.124 -0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.939 5.399 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.694 4.700 -1.394 1.00 0.00 H new ATOM 169 N GLY A 12 6.209 3.850 1.560 1.00 0.00 N ATOM 170 CA GLY A 12 6.904 3.158 2.627 1.00 0.00 C ATOM 171 C GLY A 12 6.030 2.870 3.829 1.00 0.00 C ATOM 172 O GLY A 12 6.477 2.230 4.781 1.00 0.00 O ATOM 0 H GLY A 12 5.645 3.250 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.300 2.218 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.757 3.758 2.943 1.00 0.00 H new ATOM 176 N LEU A 13 4.790 3.333 3.805 1.00 0.00 N ATOM 177 CA LEU A 13 3.886 3.103 4.917 1.00 0.00 C ATOM 178 C LEU A 13 3.039 1.857 4.669 1.00 0.00 C ATOM 179 O LEU A 13 2.838 1.461 3.520 1.00 0.00 O ATOM 180 CB LEU A 13 2.993 4.326 5.143 1.00 0.00 C ATOM 181 CG LEU A 13 3.573 5.419 6.043 1.00 0.00 C ATOM 182 CD1 LEU A 13 4.827 6.032 5.439 1.00 0.00 C ATOM 183 CD2 LEU A 13 2.530 6.489 6.298 1.00 0.00 C ATOM 0 H LEU A 13 4.390 3.866 3.033 1.00 0.00 H new ATOM 0 HA LEU A 13 4.479 2.940 5.817 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.760 4.766 4.173 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.051 3.989 5.575 1.00 0.00 H new ATOM 0 HG LEU A 13 3.855 4.961 6.991 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.212 6.804 6.105 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.583 5.258 5.306 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.587 6.474 4.472 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.952 7.263 6.940 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.223 6.931 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.664 6.044 6.788 1.00 0.00 H new ATOM 195 N PRO A 14 2.562 1.209 5.748 1.00 0.00 N ATOM 196 CA PRO A 14 1.757 -0.013 5.656 1.00 0.00 C ATOM 197 C PRO A 14 0.322 0.277 5.239 1.00 0.00 C ATOM 198 O PRO A 14 -0.416 0.938 5.966 1.00 0.00 O ATOM 199 CB PRO A 14 1.781 -0.581 7.088 1.00 0.00 C ATOM 200 CG PRO A 14 2.701 0.301 7.869 1.00 0.00 C ATOM 201 CD PRO A 14 2.759 1.613 7.139 1.00 0.00 C ATOM 0 HA PRO A 14 2.152 -0.698 4.906 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.781 -0.584 7.523 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.133 -1.612 7.092 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.335 0.439 8.886 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.693 -0.144 7.945 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.983 2.300 7.476 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.715 2.116 7.284 1.00 0.00 H new ATOM 209 N CYS A 15 -0.089 -0.279 4.112 1.00 0.00 N ATOM 210 CA CYS A 15 -1.401 0.004 3.555 1.00 0.00 C ATOM 211 C CYS A 15 -2.302 -1.202 3.751 1.00 0.00 C ATOM 212 O CYS A 15 -1.813 -2.316 3.907 1.00 0.00 O ATOM 213 CB CYS A 15 -1.272 0.340 2.064 1.00 0.00 C ATOM 214 SG CYS A 15 -0.620 -1.023 1.038 1.00 0.00 S ATOM 0 H CYS A 15 0.470 -0.932 3.563 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.839 0.861 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.251 0.629 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.619 1.206 1.954 1.00 0.00 H new ATOM 219 N MET A 16 -3.610 -0.988 3.793 1.00 0.00 N ATOM 220 CA MET A 16 -4.533 -2.098 3.994 1.00 0.00 C ATOM 221 C MET A 16 -5.518 -2.239 2.840 1.00 0.00 C ATOM 222 O MET A 16 -5.920 -3.354 2.498 1.00 0.00 O ATOM 223 CB MET A 16 -5.270 -1.956 5.333 1.00 0.00 C ATOM 224 CG MET A 16 -4.322 -1.963 6.521 1.00 0.00 C ATOM 225 SD MET A 16 -3.394 -3.506 6.652 1.00 0.00 S ATOM 226 CE MET A 16 -1.956 -2.955 7.568 1.00 0.00 C ATOM 0 H MET A 16 -4.051 -0.074 3.693 1.00 0.00 H new ATOM 0 HA MET A 16 -3.941 -3.013 4.022 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.841 -1.028 5.333 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.986 -2.771 5.438 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.625 -1.130 6.431 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.891 -1.805 7.437 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.283 -3.797 7.730 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.438 -2.181 7.002 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.270 -2.551 8.530 1.00 0.00 H new ATOM 236 N GLU A 17 -5.907 -1.128 2.230 1.00 0.00 N ATOM 237 CA GLU A 17 -6.806 -1.195 1.087 1.00 0.00 C ATOM 238 C GLU A 17 -6.172 -0.568 -0.151 1.00 0.00 C ATOM 239 O GLU A 17 -5.120 0.058 -0.065 1.00 0.00 O ATOM 240 CB GLU A 17 -8.167 -0.552 1.387 1.00 0.00 C ATOM 241 CG GLU A 17 -8.159 0.959 1.500 1.00 0.00 C ATOM 242 CD GLU A 17 -9.564 1.517 1.554 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.208 1.449 2.618 1.00 0.00 O ATOM 244 OE2 GLU A 17 -10.045 1.990 0.511 1.00 0.00 O ATOM 0 H GLU A 17 -5.621 -0.187 2.500 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.982 -2.251 0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.866 -0.837 0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.549 -0.968 2.320 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.614 1.255 2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.629 1.386 0.649 1.00 0.00 H new ATOM 251 N HIS A 18 -6.818 -0.740 -1.293 1.00 0.00 N ATOM 252 CA HIS A 18 -6.246 -0.348 -2.581 1.00 0.00 C ATOM 253 C HIS A 18 -5.901 1.144 -2.634 1.00 0.00 C ATOM 254 O HIS A 18 -4.798 1.518 -3.029 1.00 0.00 O ATOM 255 CB HIS A 18 -7.237 -0.705 -3.692 1.00 0.00 C ATOM 256 CG HIS A 18 -6.656 -0.708 -5.070 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.758 -1.656 -5.507 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.864 0.120 -6.117 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.435 -1.411 -6.760 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.095 -0.338 -7.157 1.00 0.00 N ATOM 0 H HIS A 18 -7.749 -1.152 -1.359 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.311 -0.891 -2.719 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.653 -1.691 -3.486 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.065 0.003 -3.663 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.514 0.982 -6.133 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.748 -1.989 -7.360 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.042 0.082 -8.085 1.00 0.00 H new ATOM 269 N VAL A 19 -6.836 1.984 -2.208 1.00 0.00 N ATOM 270 CA VAL A 19 -6.675 3.431 -2.312 1.00 0.00 C ATOM 271 C VAL A 19 -5.946 4.020 -1.106 1.00 0.00 C ATOM 272 O VAL A 19 -5.780 5.237 -1.008 1.00 0.00 O ATOM 273 CB VAL A 19 -8.022 4.148 -2.508 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.748 3.595 -3.723 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.881 4.040 -1.267 1.00 0.00 C ATOM 0 H VAL A 19 -7.716 1.688 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.061 3.600 -3.197 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.823 5.205 -2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.699 4.114 -3.846 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.135 3.744 -4.612 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.932 2.530 -3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.827 4.555 -1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.074 2.990 -1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.362 4.497 -0.424 1.00 0.00 H new ATOM 285 N ASP A 20 -5.516 3.153 -0.192 1.00 0.00 N ATOM 286 CA ASP A 20 -4.847 3.583 1.043 1.00 0.00 C ATOM 287 C ASP A 20 -3.593 4.373 0.688 1.00 0.00 C ATOM 288 O ASP A 20 -3.240 5.351 1.340 1.00 0.00 O ATOM 289 CB ASP A 20 -4.465 2.336 1.854 1.00 0.00 C ATOM 290 CG ASP A 20 -4.066 2.607 3.294 1.00 0.00 C ATOM 291 OD1 ASP A 20 -3.567 3.704 3.600 1.00 0.00 O ATOM 292 OD2 ASP A 20 -4.265 1.701 4.135 1.00 0.00 O ATOM 0 H ASP A 20 -5.618 2.142 -0.280 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.512 4.215 1.632 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.308 1.645 1.850 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.639 1.833 1.352 1.00 0.00 H new ATOM 297 N CYS A 21 -2.956 3.968 -0.391 1.00 0.00 N ATOM 298 CA CYS A 21 -1.839 4.706 -0.946 1.00 0.00 C ATOM 299 C CYS A 21 -2.339 5.550 -2.110 1.00 0.00 C ATOM 300 O CYS A 21 -3.119 5.066 -2.929 1.00 0.00 O ATOM 301 CB CYS A 21 -0.759 3.734 -1.407 1.00 0.00 C ATOM 302 SG CYS A 21 -0.179 2.628 -0.085 1.00 0.00 S ATOM 0 H CYS A 21 -3.196 3.121 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.407 5.361 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.147 3.134 -2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.088 4.300 -1.796 1.00 0.00 H new ATOM 307 N CYS A 22 -1.904 6.805 -2.185 1.00 0.00 N ATOM 308 CA CYS A 22 -2.420 7.730 -3.202 1.00 0.00 C ATOM 309 C CYS A 22 -2.018 7.324 -4.619 1.00 0.00 C ATOM 310 O CYS A 22 -2.528 7.874 -5.593 1.00 0.00 O ATOM 311 CB CYS A 22 -1.983 9.172 -2.934 1.00 0.00 C ATOM 312 SG CYS A 22 -3.377 10.307 -2.610 1.00 0.00 S ATOM 0 H CYS A 22 -1.203 7.206 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.506 7.674 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.307 9.186 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.419 9.538 -3.792 1.00 0.00 H new ATOM 317 N HIS A 23 -1.094 6.376 -4.744 1.00 0.00 N ATOM 318 CA HIS A 23 -0.769 5.820 -6.055 1.00 0.00 C ATOM 319 C HIS A 23 -1.761 4.727 -6.432 1.00 0.00 C ATOM 320 O HIS A 23 -1.861 4.344 -7.596 1.00 0.00 O ATOM 321 CB HIS A 23 0.658 5.274 -6.111 1.00 0.00 C ATOM 322 CG HIS A 23 1.701 6.330 -6.321 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.562 6.324 -7.396 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.027 7.424 -5.592 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.370 7.361 -7.320 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.068 8.047 -6.234 1.00 0.00 N ATOM 0 H HIS A 23 -0.564 5.981 -3.967 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.839 6.635 -6.775 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.872 4.745 -5.182 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.726 4.543 -6.917 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.555 7.746 -4.675 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.148 7.608 -8.027 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.532 8.900 -5.923 1.00 0.00 H new ATOM 335 N GLY A 24 -2.496 4.239 -5.442 1.00 0.00 N ATOM 336 CA GLY A 24 -3.558 3.293 -5.698 1.00 0.00 C ATOM 337 C GLY A 24 -3.112 1.845 -5.748 1.00 0.00 C ATOM 338 O GLY A 24 -3.849 1.001 -6.236 1.00 0.00 O ATOM 0 H GLY A 24 -2.372 4.485 -4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.317 3.400 -4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.033 3.547 -6.646 1.00 0.00 H new ATOM 342 N VAL A 25 -1.921 1.532 -5.256 1.00 0.00 N ATOM 343 CA VAL A 25 -1.460 0.149 -5.277 1.00 0.00 C ATOM 344 C VAL A 25 -1.026 -0.325 -3.892 1.00 0.00 C ATOM 345 O VAL A 25 -0.014 0.134 -3.357 1.00 0.00 O ATOM 346 CB VAL A 25 -0.296 -0.051 -6.260 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.053 -1.524 -6.366 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.642 0.517 -7.625 1.00 0.00 C ATOM 0 H VAL A 25 -1.268 2.200 -4.846 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.311 -0.447 -5.607 1.00 0.00 H new ATOM 0 HB VAL A 25 0.574 0.486 -5.881 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.879 -1.653 -7.065 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.346 -1.900 -5.386 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.815 -2.079 -6.723 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.196 0.365 -8.305 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.524 0.011 -8.017 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.846 1.584 -7.534 1.00 0.00 H new ATOM 358 N CYS A 26 -1.806 -1.227 -3.314 1.00 0.00 N ATOM 359 CA CYS A 26 -1.455 -1.851 -2.042 1.00 0.00 C ATOM 360 C CYS A 26 -1.008 -3.294 -2.277 1.00 0.00 C ATOM 361 O CYS A 26 -1.755 -4.088 -2.848 1.00 0.00 O ATOM 362 CB CYS A 26 -2.654 -1.829 -1.089 1.00 0.00 C ATOM 363 SG CYS A 26 -2.243 -2.181 0.650 1.00 0.00 S ATOM 0 H CYS A 26 -2.692 -1.546 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.637 -1.289 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.129 -0.850 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.387 -2.559 -1.431 1.00 0.00 H new ATOM 368 N ASP A 27 0.210 -3.627 -1.867 1.00 0.00 N ATOM 369 CA ASP A 27 0.711 -4.997 -1.991 1.00 0.00 C ATOM 370 C ASP A 27 1.777 -5.251 -0.941 1.00 0.00 C ATOM 371 O ASP A 27 2.572 -4.351 -0.669 1.00 0.00 O ATOM 372 CB ASP A 27 1.316 -5.225 -3.376 1.00 0.00 C ATOM 373 CG ASP A 27 1.576 -6.693 -3.644 1.00 0.00 C ATOM 374 OD1 ASP A 27 2.637 -7.202 -3.227 1.00 0.00 O ATOM 375 OD2 ASP A 27 0.713 -7.351 -4.261 1.00 0.00 O ATOM 0 H ASP A 27 0.870 -2.972 -1.447 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.125 -5.682 -1.848 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.641 -4.831 -4.136 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.250 -4.670 -3.460 1.00 0.00 H new ATOM 380 N SER A 28 1.804 -6.464 -0.355 1.00 0.00 N ATOM 381 CA SER A 28 2.812 -6.783 0.655 1.00 0.00 C ATOM 382 C SER A 28 2.762 -5.707 1.727 1.00 0.00 C ATOM 383 O SER A 28 3.740 -4.989 1.941 1.00 0.00 O ATOM 384 CB SER A 28 4.201 -6.862 0.017 1.00 0.00 C ATOM 385 OG SER A 28 4.207 -7.763 -1.080 1.00 0.00 O ATOM 0 H SER A 28 1.151 -7.220 -0.563 1.00 0.00 H new ATOM 0 HA SER A 28 2.606 -7.755 1.102 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.507 -5.872 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.929 -7.185 0.761 1.00 0.00 H new ATOM 0 HG SER A 28 3.728 -7.362 -1.835 1.00 0.00 H new ATOM 391 N LEU A 29 1.645 -5.676 2.455 1.00 0.00 N ATOM 392 CA LEU A 29 0.965 -4.433 2.808 1.00 0.00 C ATOM 393 C LEU A 29 1.921 -3.316 3.208 1.00 0.00 C ATOM 394 O LEU A 29 2.222 -3.085 4.378 1.00 0.00 O ATOM 395 CB LEU A 29 -0.015 -4.693 3.961 1.00 0.00 C ATOM 396 CG LEU A 29 -1.236 -5.578 3.645 1.00 0.00 C ATOM 397 CD1 LEU A 29 -1.942 -5.097 2.391 1.00 0.00 C ATOM 398 CD2 LEU A 29 -0.865 -7.050 3.518 1.00 0.00 C ATOM 0 H LEU A 29 1.188 -6.513 2.816 1.00 0.00 H new ATOM 0 HA LEU A 29 0.438 -4.100 1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.537 -5.155 4.779 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.377 -3.731 4.324 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.920 -5.488 4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.800 -5.737 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.281 -4.071 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.253 -5.137 1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.759 -7.633 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.141 -7.175 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.430 -7.398 4.455 1.00 0.00 H new ATOM 410 N PHE A 30 2.351 -2.626 2.160 1.00 0.00 N ATOM 411 CA PHE A 30 3.052 -1.362 2.205 1.00 0.00 C ATOM 412 C PHE A 30 2.744 -0.664 0.892 1.00 0.00 C ATOM 413 O PHE A 30 2.410 -1.339 -0.084 1.00 0.00 O ATOM 414 CB PHE A 30 4.569 -1.551 2.350 1.00 0.00 C ATOM 415 CG PHE A 30 5.030 -1.878 3.742 1.00 0.00 C ATOM 416 CD1 PHE A 30 5.135 -0.884 4.700 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.374 -3.173 4.086 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.569 -1.176 5.976 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.812 -3.472 5.361 1.00 0.00 C ATOM 420 CZ PHE A 30 5.909 -2.471 6.308 1.00 0.00 C ATOM 0 H PHE A 30 2.209 -2.957 1.206 1.00 0.00 H new ATOM 0 HA PHE A 30 2.728 -0.782 3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.888 -2.349 1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.068 -0.640 2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.874 0.132 4.445 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.299 -3.959 3.349 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.643 -0.392 6.715 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.078 -4.487 5.617 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.250 -2.702 7.306 1.00 0.00 H new ATOM 430 N CYS A 31 2.816 0.653 0.861 1.00 0.00 N ATOM 431 CA CYS A 31 2.647 1.377 -0.391 1.00 0.00 C ATOM 432 C CYS A 31 3.636 0.881 -1.435 1.00 0.00 C ATOM 433 O CYS A 31 4.832 1.173 -1.368 1.00 0.00 O ATOM 434 CB CYS A 31 2.808 2.877 -0.175 1.00 0.00 C ATOM 435 SG CYS A 31 1.407 3.620 0.700 1.00 0.00 S ATOM 0 H CYS A 31 2.988 1.241 1.677 1.00 0.00 H new ATOM 0 HA CYS A 31 1.637 1.191 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.721 3.061 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.927 3.367 -1.141 1.00 0.00 H new ATOM 440 N LEU A 32 3.114 0.111 -2.387 1.00 0.00 N ATOM 441 CA LEU A 32 3.927 -0.512 -3.418 1.00 0.00 C ATOM 442 C LEU A 32 4.557 0.567 -4.295 1.00 0.00 C ATOM 443 O LEU A 32 5.727 0.477 -4.668 1.00 0.00 O ATOM 444 CB LEU A 32 3.046 -1.473 -4.237 1.00 0.00 C ATOM 445 CG LEU A 32 3.767 -2.515 -5.103 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.330 -1.882 -6.358 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.869 -3.210 -4.314 1.00 0.00 C ATOM 0 H LEU A 32 2.118 -0.096 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 32 4.737 -1.088 -2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.390 -2.003 -3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.408 -0.875 -4.888 1.00 0.00 H new ATOM 0 HG LEU A 32 3.034 -3.265 -5.400 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.836 -2.642 -6.954 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.519 -1.445 -6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.041 -1.103 -6.085 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.365 -3.944 -4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.596 -2.471 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.436 -3.713 -3.450 1.00 0.00 H new ATOM 459 N TYR A 33 3.778 1.593 -4.596 1.00 0.00 N ATOM 460 CA TYR A 33 4.274 2.743 -5.336 1.00 0.00 C ATOM 461 C TYR A 33 4.222 3.988 -4.461 1.00 0.00 C ATOM 462 O TYR A 33 5.298 4.457 -4.040 1.00 0.00 O ATOM 463 CB TYR A 33 3.471 2.965 -6.617 1.00 0.00 C ATOM 464 CG TYR A 33 3.725 1.928 -7.679 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.883 1.962 -8.441 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.811 0.919 -7.919 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.119 1.015 -9.415 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.035 -0.032 -8.890 1.00 0.00 C ATOM 469 CZ TYR A 33 4.193 0.018 -9.637 1.00 0.00 C ATOM 470 OH TYR A 33 4.424 -0.930 -10.608 1.00 0.00 O ATOM 471 OXT TYR A 33 3.104 4.473 -4.181 1.00 0.00 O ATOM 0 H TYR A 33 2.793 1.653 -4.337 1.00 0.00 H new ATOM 0 HA TYR A 33 5.308 2.545 -5.617 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.409 2.969 -6.373 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.710 3.950 -7.019 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.611 2.741 -8.269 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.904 0.876 -7.334 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.025 1.054 -10.001 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.308 -0.812 -9.065 1.00 0.00 H new ATOM 0 HH TYR A 33 3.674 -1.561 -10.635 1.00 0.00 H new TER 481 TYR A 33