USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0521 (180deg=-0.0521) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0469 USER MOD Single : A 13 THR OG1 : rot 6:sc= 0.563 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -138:sc= -0.401 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= -0.735 (180deg=-2.05!) USER MOD Single : A 29 ASN : amide:sc= -2.22! C(o=-2.2!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.729 7.838 0.741 1.00 0.00 N ATOM 2 CA GLY A 1 2.830 8.680 -0.024 1.00 0.00 C ATOM 3 C GLY A 1 2.821 8.349 -1.506 1.00 0.00 C ATOM 4 O GLY A 1 1.878 8.693 -2.214 1.00 0.00 O ATOM 0 H2 GLY A 1 3.692 8.111 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.820 8.576 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.118 9.723 0.108 1.00 0.00 H new ATOM 8 N LEU A 2 3.868 7.688 -1.983 1.00 0.00 N ATOM 9 CA LEU A 2 3.954 7.331 -3.392 1.00 0.00 C ATOM 10 C LEU A 2 3.325 5.967 -3.646 1.00 0.00 C ATOM 11 O LEU A 2 3.809 4.951 -3.150 1.00 0.00 O ATOM 12 CB LEU A 2 5.408 7.332 -3.871 1.00 0.00 C ATOM 13 CG LEU A 2 6.039 8.715 -4.059 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.100 9.639 -4.820 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.436 9.325 -2.722 1.00 0.00 C ATOM 0 H LEU A 2 4.664 7.390 -1.419 1.00 0.00 H new ATOM 0 HA LEU A 2 3.401 8.082 -3.956 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.009 6.772 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.461 6.796 -4.819 1.00 0.00 H new ATOM 0 HG LEU A 2 6.946 8.591 -4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.569 10.615 -4.941 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.887 9.214 -5.801 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.169 9.751 -4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.881 10.306 -2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.552 9.429 -2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.160 8.677 -2.227 1.00 0.00 H new ATOM 27 N PRO A 3 2.236 5.918 -4.425 1.00 0.00 N ATOM 28 CA PRO A 3 1.543 4.668 -4.741 1.00 0.00 C ATOM 29 C PRO A 3 2.247 3.874 -5.837 1.00 0.00 C ATOM 30 O PRO A 3 1.607 3.307 -6.723 1.00 0.00 O ATOM 31 CB PRO A 3 0.172 5.146 -5.212 1.00 0.00 C ATOM 32 CG PRO A 3 0.427 6.486 -5.815 1.00 0.00 C ATOM 33 CD PRO A 3 1.586 7.083 -5.059 1.00 0.00 C ATOM 0 HA PRO A 3 1.504 3.989 -3.889 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.258 4.459 -5.941 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.531 5.212 -4.382 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.661 6.396 -6.876 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.456 7.121 -5.736 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.270 7.608 -5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.248 7.805 -4.316 1.00 0.00 H new ATOM 41 N THR A 4 3.567 3.833 -5.767 1.00 0.00 N ATOM 42 CA THR A 4 4.375 3.121 -6.743 1.00 0.00 C ATOM 43 C THR A 4 4.486 1.637 -6.401 1.00 0.00 C ATOM 44 O THR A 4 5.410 0.953 -6.836 1.00 0.00 O ATOM 45 CB THR A 4 5.779 3.744 -6.812 1.00 0.00 C ATOM 46 OG1 THR A 4 6.380 3.734 -5.510 1.00 0.00 O ATOM 47 CG2 THR A 4 5.691 5.177 -7.314 1.00 0.00 C ATOM 0 H THR A 4 4.108 4.291 -5.034 1.00 0.00 H new ATOM 0 HA THR A 4 3.885 3.209 -7.713 1.00 0.00 H new ATOM 0 HB THR A 4 6.389 3.158 -7.500 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.275 4.130 -5.560 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.691 5.609 -7.359 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.246 5.187 -8.309 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.073 5.763 -6.634 1.00 0.00 H new ATOM 55 N CYS A 5 3.535 1.152 -5.621 1.00 0.00 N ATOM 56 CA CYS A 5 3.513 -0.243 -5.214 1.00 0.00 C ATOM 57 C CYS A 5 2.734 -1.083 -6.213 1.00 0.00 C ATOM 58 O CYS A 5 3.061 -2.242 -6.455 1.00 0.00 O ATOM 59 CB CYS A 5 2.887 -0.375 -3.829 1.00 0.00 C ATOM 60 SG CYS A 5 3.738 0.590 -2.542 1.00 0.00 S ATOM 0 H CYS A 5 2.763 1.708 -5.255 1.00 0.00 H new ATOM 0 HA CYS A 5 4.540 -0.606 -5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.846 -0.057 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.885 -1.426 -3.540 1.00 0.00 H new ATOM 65 N GLY A 6 1.690 -0.489 -6.781 1.00 0.00 N ATOM 66 CA GLY A 6 0.861 -1.197 -7.736 1.00 0.00 C ATOM 67 C GLY A 6 0.090 -2.321 -7.076 1.00 0.00 C ATOM 68 O GLY A 6 -0.096 -3.387 -7.657 1.00 0.00 O ATOM 0 H GLY A 6 1.403 0.472 -6.596 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.164 -0.500 -8.201 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.486 -1.602 -8.532 1.00 0.00 H new ATOM 72 N GLU A 7 -0.355 -2.073 -5.852 1.00 0.00 N ATOM 73 CA GLU A 7 -1.103 -3.060 -5.096 1.00 0.00 C ATOM 74 C GLU A 7 -2.321 -2.411 -4.456 1.00 0.00 C ATOM 75 O GLU A 7 -2.287 -1.232 -4.091 1.00 0.00 O ATOM 76 CB GLU A 7 -0.228 -3.683 -4.007 1.00 0.00 C ATOM 77 CG GLU A 7 -0.721 -5.042 -3.542 1.00 0.00 C ATOM 78 CD GLU A 7 -0.082 -5.487 -2.243 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.148 -5.368 -2.105 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.809 -5.977 -1.363 1.00 0.00 O ATOM 0 H GLU A 7 -0.208 -1.191 -5.362 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.425 -3.844 -5.781 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.790 -3.783 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.188 -3.007 -3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.803 -5.007 -3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.514 -5.782 -4.315 1.00 0.00 H new ATOM 87 N THR A 8 -3.385 -3.181 -4.324 1.00 0.00 N ATOM 88 CA THR A 8 -4.612 -2.694 -3.724 1.00 0.00 C ATOM 89 C THR A 8 -4.916 -3.475 -2.449 1.00 0.00 C ATOM 90 O THR A 8 -5.290 -4.646 -2.499 1.00 0.00 O ATOM 91 CB THR A 8 -5.786 -2.828 -4.711 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.398 -2.306 -5.988 1.00 0.00 O ATOM 93 CG2 THR A 8 -7.015 -2.083 -4.211 1.00 0.00 C ATOM 0 H THR A 8 -3.423 -4.154 -4.627 1.00 0.00 H new ATOM 0 HA THR A 8 -4.482 -1.640 -3.477 1.00 0.00 H new ATOM 0 HB THR A 8 -6.039 -3.884 -4.799 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.144 -2.393 -6.617 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.827 -2.197 -4.930 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.322 -2.493 -3.249 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.778 -1.025 -4.096 1.00 0.00 H new ATOM 101 N CYS A 9 -4.752 -2.823 -1.309 1.00 0.00 N ATOM 102 CA CYS A 9 -5.003 -3.455 -0.028 1.00 0.00 C ATOM 103 C CYS A 9 -6.452 -3.289 0.397 1.00 0.00 C ATOM 104 O CYS A 9 -6.734 -2.711 1.441 1.00 0.00 O ATOM 105 CB CYS A 9 -4.075 -2.894 1.052 1.00 0.00 C ATOM 106 SG CYS A 9 -4.076 -1.077 1.207 1.00 0.00 S ATOM 0 H CYS A 9 -4.445 -1.852 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.799 -4.519 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.359 -3.325 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.058 -3.224 0.842 1.00 0.00 H new ATOM 111 N THR A 10 -7.368 -3.820 -0.402 1.00 0.00 N ATOM 112 CA THR A 10 -8.786 -3.748 -0.089 1.00 0.00 C ATOM 113 C THR A 10 -9.066 -4.390 1.267 1.00 0.00 C ATOM 114 O THR A 10 -9.922 -3.931 2.022 1.00 0.00 O ATOM 115 CB THR A 10 -9.620 -4.443 -1.177 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.919 -5.599 -1.656 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.905 -3.495 -2.331 1.00 0.00 C ATOM 0 H THR A 10 -7.152 -4.306 -1.273 1.00 0.00 H new ATOM 0 HA THR A 10 -9.070 -2.696 -0.049 1.00 0.00 H new ATOM 0 HB THR A 10 -10.572 -4.747 -0.742 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.453 -6.042 -2.348 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.496 -4.010 -3.088 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.459 -2.631 -1.964 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.964 -3.163 -2.770 1.00 0.00 H new ATOM 125 N LEU A 11 -8.319 -5.449 1.562 1.00 0.00 N ATOM 126 CA LEU A 11 -8.450 -6.170 2.822 1.00 0.00 C ATOM 127 C LEU A 11 -7.676 -5.467 3.939 1.00 0.00 C ATOM 128 O LEU A 11 -7.939 -5.689 5.117 1.00 0.00 O ATOM 129 CB LEU A 11 -7.945 -7.607 2.664 1.00 0.00 C ATOM 130 CG LEU A 11 -8.688 -8.448 1.623 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.063 -9.829 1.511 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.164 -8.559 1.977 1.00 0.00 C ATOM 0 H LEU A 11 -7.609 -5.830 0.937 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.506 -6.188 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.889 -7.577 2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.015 -8.108 3.630 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.604 -7.950 0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.603 -10.414 0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.020 -9.733 1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.117 -10.332 2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.674 -9.161 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.269 -9.033 2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.607 -7.563 2.007 1.00 0.00 H new ATOM 144 N GLY A 12 -6.718 -4.626 3.558 1.00 0.00 N ATOM 145 CA GLY A 12 -5.923 -3.914 4.540 1.00 0.00 C ATOM 146 C GLY A 12 -4.574 -4.565 4.765 1.00 0.00 C ATOM 147 O GLY A 12 -4.106 -4.680 5.895 1.00 0.00 O ATOM 0 H GLY A 12 -6.479 -4.426 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.778 -2.885 4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.466 -3.873 5.484 1.00 0.00 H new ATOM 151 N THR A 13 -3.949 -4.994 3.679 1.00 0.00 N ATOM 152 CA THR A 13 -2.648 -5.642 3.739 1.00 0.00 C ATOM 153 C THR A 13 -1.928 -5.512 2.404 1.00 0.00 C ATOM 154 O THR A 13 -2.521 -5.760 1.356 1.00 0.00 O ATOM 155 CB THR A 13 -2.791 -7.142 4.088 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.255 -7.290 5.436 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.471 -7.885 3.907 1.00 0.00 C ATOM 0 H THR A 13 -4.327 -4.903 2.736 1.00 0.00 H new ATOM 0 HA THR A 13 -2.069 -5.148 4.519 1.00 0.00 H new ATOM 0 HB THR A 13 -3.519 -7.578 3.404 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.463 -6.408 5.809 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.607 -8.936 4.161 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.146 -7.801 2.870 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.715 -7.449 4.561 1.00 0.00 H new ATOM 165 N CYS A 14 -0.657 -5.138 2.451 1.00 0.00 N ATOM 166 CA CYS A 14 0.144 -5.004 1.247 1.00 0.00 C ATOM 167 C CYS A 14 1.312 -5.972 1.314 1.00 0.00 C ATOM 168 O CYS A 14 2.105 -5.929 2.257 1.00 0.00 O ATOM 169 CB CYS A 14 0.655 -3.573 1.091 1.00 0.00 C ATOM 170 SG CYS A 14 -0.650 -2.306 1.182 1.00 0.00 S ATOM 0 H CYS A 14 -0.159 -4.922 3.314 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.476 -5.237 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.394 -3.375 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.168 -3.484 0.133 1.00 0.00 H new ATOM 175 N TYR A 15 1.409 -6.850 0.329 1.00 0.00 N ATOM 176 CA TYR A 15 2.481 -7.831 0.295 1.00 0.00 C ATOM 177 C TYR A 15 3.769 -7.222 -0.252 1.00 0.00 C ATOM 178 O TYR A 15 4.862 -7.706 0.047 1.00 0.00 O ATOM 179 CB TYR A 15 2.071 -9.083 -0.495 1.00 0.00 C ATOM 180 CG TYR A 15 1.695 -8.835 -1.938 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.661 -8.538 -2.891 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.372 -8.922 -2.350 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.323 -8.325 -4.209 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.024 -8.714 -3.671 1.00 0.00 C ATOM 185 CZ TYR A 15 1.002 -8.413 -4.597 1.00 0.00 C ATOM 186 OH TYR A 15 0.659 -8.206 -5.913 1.00 0.00 O ATOM 0 H TYR A 15 0.760 -6.903 -0.456 1.00 0.00 H new ATOM 0 HA TYR A 15 2.675 -8.144 1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.894 -9.797 -0.468 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.226 -9.552 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.697 -8.473 -2.593 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.396 -9.156 -1.628 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.088 -8.090 -4.935 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.009 -8.787 -3.978 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.310 -8.306 -6.018 1.00 0.00 H new ATOM 196 N VAL A 16 3.639 -6.162 -1.056 1.00 0.00 N ATOM 197 CA VAL A 16 4.808 -5.502 -1.628 1.00 0.00 C ATOM 198 C VAL A 16 5.708 -4.989 -0.505 1.00 0.00 C ATOM 199 O VAL A 16 5.249 -4.319 0.423 1.00 0.00 O ATOM 200 CB VAL A 16 4.432 -4.343 -2.584 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.679 -3.661 -3.126 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.582 -4.852 -3.737 1.00 0.00 C ATOM 0 H VAL A 16 2.745 -5.749 -1.321 1.00 0.00 H new ATOM 0 HA VAL A 16 5.341 -6.242 -2.225 1.00 0.00 H new ATOM 0 HB VAL A 16 3.855 -3.615 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.389 -2.851 -3.795 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.262 -3.257 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.281 -4.386 -3.674 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.329 -4.022 -4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.140 -5.603 -4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.667 -5.297 -3.346 1.00 0.00 H new ATOM 212 N PRO A 17 6.999 -5.341 -0.565 1.00 0.00 N ATOM 213 CA PRO A 17 7.986 -4.972 0.451 1.00 0.00 C ATOM 214 C PRO A 17 8.021 -3.478 0.780 1.00 0.00 C ATOM 215 O PRO A 17 8.170 -2.633 -0.103 1.00 0.00 O ATOM 216 CB PRO A 17 9.329 -5.420 -0.146 1.00 0.00 C ATOM 217 CG PRO A 17 9.045 -5.835 -1.554 1.00 0.00 C ATOM 218 CD PRO A 17 7.584 -6.172 -1.622 1.00 0.00 C ATOM 0 HA PRO A 17 7.742 -5.446 1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.056 -4.609 -0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.752 -6.246 0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.289 -5.032 -2.250 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.653 -6.695 -1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.162 -5.937 -2.599 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.407 -7.233 -1.445 1.00 0.00 H new ATOM 226 N ASP A 18 7.901 -3.194 2.080 1.00 0.00 N ATOM 227 CA ASP A 18 7.935 -1.834 2.636 1.00 0.00 C ATOM 228 C ASP A 18 6.764 -0.961 2.162 1.00 0.00 C ATOM 229 O ASP A 18 6.747 0.251 2.387 1.00 0.00 O ATOM 230 CB ASP A 18 9.263 -1.141 2.302 1.00 0.00 C ATOM 231 CG ASP A 18 9.527 0.050 3.203 1.00 0.00 C ATOM 232 OD1 ASP A 18 8.900 0.139 4.280 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.344 0.921 2.833 1.00 0.00 O ATOM 0 H ASP A 18 7.775 -3.915 2.791 1.00 0.00 H new ATOM 0 HA ASP A 18 7.840 -1.947 3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.079 -1.857 2.399 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.249 -0.813 1.263 1.00 0.00 H new ATOM 238 N CYS A 19 5.772 -1.555 1.527 1.00 0.00 N ATOM 239 CA CYS A 19 4.633 -0.780 1.069 1.00 0.00 C ATOM 240 C CYS A 19 3.557 -0.699 2.137 1.00 0.00 C ATOM 241 O CYS A 19 3.087 -1.712 2.654 1.00 0.00 O ATOM 242 CB CYS A 19 4.076 -1.340 -0.234 1.00 0.00 C ATOM 243 SG CYS A 19 4.989 -0.764 -1.700 1.00 0.00 S ATOM 0 H CYS A 19 5.729 -2.553 1.319 1.00 0.00 H new ATOM 0 HA CYS A 19 4.980 0.235 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.106 -2.429 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.029 -1.053 -0.329 1.00 0.00 H new ATOM 248 N SER A 20 3.183 0.525 2.469 1.00 0.00 N ATOM 249 CA SER A 20 2.175 0.776 3.478 1.00 0.00 C ATOM 250 C SER A 20 0.788 0.831 2.849 1.00 0.00 C ATOM 251 O SER A 20 0.618 1.362 1.753 1.00 0.00 O ATOM 252 CB SER A 20 2.491 2.091 4.187 1.00 0.00 C ATOM 253 OG SER A 20 3.850 2.123 4.596 1.00 0.00 O ATOM 0 H SER A 20 3.570 1.369 2.046 1.00 0.00 H new ATOM 0 HA SER A 20 2.183 -0.038 4.203 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.286 2.929 3.520 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.841 2.208 5.054 1.00 0.00 H new ATOM 0 HG SER A 20 4.036 2.973 5.047 1.00 0.00 H new ATOM 259 N CYS A 21 -0.198 0.282 3.538 1.00 0.00 N ATOM 260 CA CYS A 21 -1.555 0.283 3.024 1.00 0.00 C ATOM 261 C CYS A 21 -2.183 1.660 3.167 1.00 0.00 C ATOM 262 O CYS A 21 -2.465 2.117 4.273 1.00 0.00 O ATOM 263 CB CYS A 21 -2.414 -0.758 3.746 1.00 0.00 C ATOM 264 SG CYS A 21 -4.161 -0.779 3.216 1.00 0.00 S ATOM 0 H CYS A 21 -0.085 -0.166 4.447 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.510 0.024 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.984 -1.746 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.373 -0.567 4.818 1.00 0.00 H new ATOM 269 N SER A 22 -2.421 2.302 2.039 1.00 0.00 N ATOM 270 CA SER A 22 -3.046 3.605 2.009 1.00 0.00 C ATOM 271 C SER A 22 -4.418 3.427 1.384 1.00 0.00 C ATOM 272 O SER A 22 -4.772 4.108 0.421 1.00 0.00 O ATOM 273 CB SER A 22 -2.175 4.564 1.205 1.00 0.00 C ATOM 274 OG SER A 22 -0.891 4.683 1.798 1.00 0.00 O ATOM 0 H SER A 22 -2.185 1.932 1.118 1.00 0.00 H new ATOM 0 HA SER A 22 -3.155 4.029 3.007 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.077 4.204 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.652 5.543 1.155 1.00 0.00 H new ATOM 0 HG SER A 22 -0.610 5.622 1.784 1.00 0.00 H new ATOM 280 N TRP A 23 -5.121 2.429 1.937 1.00 0.00 N ATOM 281 CA TRP A 23 -6.445 1.977 1.504 1.00 0.00 C ATOM 282 C TRP A 23 -7.204 2.979 0.638 1.00 0.00 C ATOM 283 O TRP A 23 -7.351 4.153 0.986 1.00 0.00 O ATOM 284 CB TRP A 23 -7.303 1.611 2.720 1.00 0.00 C ATOM 285 CG TRP A 23 -8.526 0.828 2.349 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.657 -0.530 2.335 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.772 1.358 1.886 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.919 -0.877 1.914 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.621 0.267 1.627 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.252 2.652 1.672 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.921 0.435 1.160 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.538 2.818 1.207 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.359 1.717 0.956 1.00 0.00 C ATOM 0 H TRP A 23 -4.766 1.895 2.730 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.261 1.104 0.877 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.704 1.030 3.421 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.603 2.523 3.236 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.883 -1.230 2.614 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.275 -1.829 1.829 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.625 3.509 1.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.561 -0.413 0.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.917 3.815 1.034 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.363 1.880 0.593 1.00 0.00 H new ATOM 304 N PRO A 24 -7.705 2.506 -0.513 1.00 0.00 N ATOM 305 CA PRO A 24 -7.547 1.109 -0.940 1.00 0.00 C ATOM 306 C PRO A 24 -6.193 0.781 -1.592 1.00 0.00 C ATOM 307 O PRO A 24 -5.846 -0.387 -1.731 1.00 0.00 O ATOM 308 CB PRO A 24 -8.668 0.950 -1.960 1.00 0.00 C ATOM 309 CG PRO A 24 -8.802 2.301 -2.576 1.00 0.00 C ATOM 310 CD PRO A 24 -8.484 3.294 -1.487 1.00 0.00 C ATOM 0 HA PRO A 24 -7.587 0.434 -0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.422 0.195 -2.707 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.597 0.636 -1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.119 2.414 -3.418 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.810 2.455 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.910 4.138 -1.870 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.390 3.701 -1.039 1.00 0.00 H new ATOM 318 N ILE A 25 -5.452 1.789 -2.028 1.00 0.00 N ATOM 319 CA ILE A 25 -4.171 1.553 -2.699 1.00 0.00 C ATOM 320 C ILE A 25 -2.984 1.578 -1.733 1.00 0.00 C ATOM 321 O ILE A 25 -2.973 2.312 -0.759 1.00 0.00 O ATOM 322 CB ILE A 25 -3.933 2.590 -3.816 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.150 2.665 -4.739 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.684 2.247 -4.617 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.967 3.612 -5.902 1.00 0.00 C ATOM 0 H ILE A 25 -5.708 2.772 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.236 0.553 -3.128 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.784 3.564 -3.350 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.367 1.668 -5.123 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.018 2.979 -4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.537 2.992 -5.399 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.818 2.240 -3.955 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.802 1.263 -5.071 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.869 3.615 -6.514 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.780 4.618 -5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.120 3.287 -6.506 1.00 0.00 H new ATOM 337 N CYS A 26 -1.969 0.788 -2.026 1.00 0.00 N ATOM 338 CA CYS A 26 -0.774 0.758 -1.193 1.00 0.00 C ATOM 339 C CYS A 26 0.196 1.849 -1.637 1.00 0.00 C ATOM 340 O CYS A 26 0.427 2.029 -2.837 1.00 0.00 O ATOM 341 CB CYS A 26 -0.097 -0.608 -1.259 1.00 0.00 C ATOM 342 SG CYS A 26 -1.168 -1.990 -0.755 1.00 0.00 S ATOM 0 H CYS A 26 -1.944 0.160 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.070 0.940 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.248 -0.782 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.787 -0.595 -0.621 1.00 0.00 H new ATOM 347 N MET A 27 0.752 2.581 -0.679 1.00 0.00 N ATOM 348 CA MET A 27 1.683 3.659 -0.986 1.00 0.00 C ATOM 349 C MET A 27 2.926 3.582 -0.108 1.00 0.00 C ATOM 350 O MET A 27 2.856 3.244 1.073 1.00 0.00 O ATOM 351 CB MET A 27 1.024 5.029 -0.787 1.00 0.00 C ATOM 352 CG MET A 27 -0.283 5.212 -1.540 1.00 0.00 C ATOM 353 SD MET A 27 -0.969 6.869 -1.356 1.00 0.00 S ATOM 354 CE MET A 27 -2.499 6.702 -2.271 1.00 0.00 C ATOM 0 H MET A 27 0.574 2.447 0.316 1.00 0.00 H new ATOM 0 HA MET A 27 1.971 3.541 -2.031 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.840 5.179 0.277 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.723 5.804 -1.102 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.119 5.007 -2.598 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.009 4.481 -1.182 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.041 7.648 -2.250 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.278 6.433 -3.304 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.111 5.923 -1.817 1.00 0.00 H new ATOM 364 N LYS A 28 4.057 3.936 -0.688 1.00 0.00 N ATOM 365 CA LYS A 28 5.319 3.959 0.022 1.00 0.00 C ATOM 366 C LYS A 28 5.720 5.413 0.230 1.00 0.00 C ATOM 367 O LYS A 28 6.151 6.088 -0.704 1.00 0.00 O ATOM 368 CB LYS A 28 6.392 3.189 -0.765 1.00 0.00 C ATOM 369 CG LYS A 28 7.834 3.459 -0.331 1.00 0.00 C ATOM 370 CD LYS A 28 8.244 2.664 0.905 1.00 0.00 C ATOM 371 CE LYS A 28 7.654 3.234 2.186 1.00 0.00 C ATOM 372 NZ LYS A 28 8.212 2.578 3.397 1.00 0.00 N ATOM 0 H LYS A 28 4.125 4.216 -1.666 1.00 0.00 H new ATOM 0 HA LYS A 28 5.218 3.469 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.194 2.121 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.294 3.438 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.507 3.214 -1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.953 4.523 -0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.923 1.629 0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.331 2.654 0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.851 4.305 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.571 3.110 2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.092 3.205 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.711 1.683 3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.224 2.386 3.253 1.00 0.00 H new ATOM 386 N ASN A 29 5.532 5.890 1.456 1.00 0.00 N ATOM 387 CA ASN A 29 5.833 7.275 1.818 1.00 0.00 C ATOM 388 C ASN A 29 4.972 8.237 1.002 1.00 0.00 C ATOM 389 O ASN A 29 5.420 9.315 0.620 1.00 0.00 O ATOM 390 CB ASN A 29 7.319 7.613 1.611 1.00 0.00 C ATOM 391 CG ASN A 29 8.256 6.662 2.331 1.00 0.00 C ATOM 392 OD1 ASN A 29 8.065 6.345 3.504 1.00 0.00 O ATOM 393 ND2 ASN A 29 9.286 6.207 1.633 1.00 0.00 N ATOM 0 H ASN A 29 5.167 5.331 2.227 1.00 0.00 H new ATOM 0 HA ASN A 29 5.605 7.387 2.878 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.543 7.595 0.545 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.505 8.629 1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.955 5.570 2.067 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.410 6.493 0.662 1.00 0.00 H new TER 400 ASN A 29