USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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= -0.0613 (180deg=-0.0613) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00337 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 84:sc= 1.25 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 1.01 (180deg=0.872) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.635 4.498 -1.185 1.00 0.00 N ATOM 2 CA GLY A 1 -7.363 5.770 -0.550 1.00 0.00 C ATOM 3 C GLY A 1 -6.869 5.654 0.879 1.00 0.00 C ATOM 4 O GLY A 1 -6.126 6.513 1.351 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.968 4.659 -2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.618 6.306 -1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.272 6.372 -0.561 1.00 0.00 H new ATOM 8 N LEU A 2 -7.252 4.607 1.567 1.00 0.00 N ATOM 9 CA LEU A 2 -6.860 4.443 2.965 1.00 0.00 C ATOM 10 C LEU A 2 -5.878 3.293 3.123 1.00 0.00 C ATOM 11 O LEU A 2 -5.957 2.316 2.389 1.00 0.00 O ATOM 12 CB LEU A 2 -8.089 4.226 3.861 1.00 0.00 C ATOM 13 CG LEU A 2 -9.039 5.413 4.023 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.219 5.027 4.900 1.00 0.00 C ATOM 15 CD2 LEU A 2 -8.306 6.608 4.623 1.00 0.00 C ATOM 0 H LEU A 2 -7.831 3.854 1.195 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.366 5.362 3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.658 3.387 3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.741 3.931 4.851 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.410 5.694 3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.888 5.881 5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.759 4.199 4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.858 4.723 5.883 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.998 7.443 4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.909 6.337 5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.486 6.899 3.966 1.00 0.00 H new ATOM 27 N PRO A 3 -4.947 3.372 4.096 1.00 0.00 N ATOM 28 CA PRO A 3 -3.920 2.326 4.333 1.00 0.00 C ATOM 29 C PRO A 3 -4.512 1.070 5.017 1.00 0.00 C ATOM 30 O PRO A 3 -3.946 0.520 5.961 1.00 0.00 O ATOM 31 CB PRO A 3 -2.936 3.041 5.266 1.00 0.00 C ATOM 32 CG PRO A 3 -3.778 3.986 6.035 1.00 0.00 C ATOM 33 CD PRO A 3 -4.809 4.490 5.068 1.00 0.00 C ATOM 0 HA PRO A 3 -3.473 1.954 3.411 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.428 2.336 5.924 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.164 3.565 4.703 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.247 3.490 6.885 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.182 4.806 6.434 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.754 4.708 5.566 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.486 5.409 4.580 1.00 0.00 H new ATOM 41 N ILE A 4 -5.608 0.599 4.468 1.00 0.00 N ATOM 42 CA ILE A 4 -6.356 -0.547 4.967 1.00 0.00 C ATOM 43 C ILE A 4 -5.545 -1.843 4.816 1.00 0.00 C ATOM 44 O ILE A 4 -5.722 -2.795 5.573 1.00 0.00 O ATOM 45 CB ILE A 4 -7.703 -0.673 4.180 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.523 0.623 4.279 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.532 -1.866 4.633 1.00 0.00 C ATOM 48 CD1 ILE A 4 -8.877 1.036 5.696 1.00 0.00 C ATOM 0 H ILE A 4 -6.023 1.013 3.633 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.559 -0.393 6.027 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.440 -0.842 3.136 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.962 1.430 3.808 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.444 0.500 3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.456 -1.908 4.056 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.965 -2.784 4.477 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.770 -1.763 5.692 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.455 1.960 5.672 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.468 0.250 6.167 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.963 1.195 6.268 1.00 0.00 H new ATOM 60 N CYS A 5 -4.630 -1.847 3.864 1.00 0.00 N ATOM 61 CA CYS A 5 -3.833 -3.025 3.542 1.00 0.00 C ATOM 62 C CYS A 5 -2.958 -3.449 4.725 1.00 0.00 C ATOM 63 O CYS A 5 -2.806 -4.644 5.000 1.00 0.00 O ATOM 64 CB CYS A 5 -2.961 -2.732 2.320 1.00 0.00 C ATOM 65 SG CYS A 5 -3.887 -1.944 0.963 1.00 0.00 S ATOM 0 H CYS A 5 -4.415 -1.033 3.288 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.511 -3.849 3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.136 -2.083 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.522 -3.663 1.961 1.00 0.00 H new ATOM 70 N GLY A 6 -2.432 -2.476 5.448 1.00 0.00 N ATOM 71 CA GLY A 6 -1.546 -2.766 6.544 1.00 0.00 C ATOM 72 C GLY A 6 -0.191 -3.143 6.012 1.00 0.00 C ATOM 73 O GLY A 6 0.499 -4.021 6.561 1.00 0.00 O ATOM 0 H GLY A 6 -2.607 -1.483 5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.463 -1.897 7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.951 -3.580 7.146 1.00 0.00 H new ATOM 77 N GLU A 7 0.172 -2.504 4.919 1.00 0.00 N ATOM 78 CA GLU A 7 1.408 -2.764 4.248 1.00 0.00 C ATOM 79 C GLU A 7 2.127 -1.478 3.939 1.00 0.00 C ATOM 80 O GLU A 7 1.507 -0.426 3.719 1.00 0.00 O ATOM 81 CB GLU A 7 1.185 -3.519 2.941 1.00 0.00 C ATOM 82 CG GLU A 7 0.576 -4.888 3.086 1.00 0.00 C ATOM 83 CD GLU A 7 0.506 -5.596 1.774 1.00 0.00 C ATOM 84 OE1 GLU A 7 1.512 -6.209 1.365 1.00 0.00 O ATOM 85 OE2 GLU A 7 -0.540 -5.573 1.128 1.00 0.00 O ATOM 0 H GLU A 7 -0.396 -1.783 4.475 1.00 0.00 H new ATOM 0 HA GLU A 7 2.011 -3.376 4.919 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.541 -2.919 2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.142 -3.617 2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.166 -5.477 3.788 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.426 -4.799 3.507 1.00 0.00 H new ATOM 92 N THR A 8 3.404 -1.564 3.919 1.00 0.00 N ATOM 93 CA THR A 8 4.241 -0.485 3.560 1.00 0.00 C ATOM 94 C THR A 8 4.892 -0.824 2.252 1.00 0.00 C ATOM 95 O THR A 8 5.100 -2.006 1.945 1.00 0.00 O ATOM 96 CB THR A 8 5.312 -0.256 4.630 1.00 0.00 C ATOM 97 OG1 THR A 8 5.802 -1.525 5.098 1.00 0.00 O ATOM 98 CG2 THR A 8 4.776 0.572 5.786 1.00 0.00 C ATOM 0 H THR A 8 3.911 -2.415 4.160 1.00 0.00 H new ATOM 0 HA THR A 8 3.653 0.429 3.472 1.00 0.00 H new ATOM 0 HB THR A 8 6.133 0.305 4.183 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.489 -1.379 5.782 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.563 0.715 6.527 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.445 1.542 5.416 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.935 0.053 6.246 1.00 0.00 H new ATOM 106 N CYS A 9 5.204 0.152 1.473 1.00 0.00 N ATOM 107 CA CYS A 9 5.823 -0.129 0.245 1.00 0.00 C ATOM 108 C CYS A 9 7.023 0.753 0.034 1.00 0.00 C ATOM 109 O CYS A 9 6.958 1.827 -0.563 1.00 0.00 O ATOM 110 CB CYS A 9 4.837 -0.156 -0.942 1.00 0.00 C ATOM 111 SG CYS A 9 3.972 1.404 -1.304 1.00 0.00 S ATOM 0 H CYS A 9 5.039 1.139 1.669 1.00 0.00 H new ATOM 0 HA CYS A 9 6.198 -1.151 0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.384 -0.460 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.089 -0.925 -0.749 1.00 0.00 H new ATOM 116 N LEU A 10 8.108 0.339 0.632 1.00 0.00 N ATOM 117 CA LEU A 10 9.355 1.025 0.493 1.00 0.00 C ATOM 118 C LEU A 10 10.008 0.533 -0.782 1.00 0.00 C ATOM 119 O LEU A 10 10.647 1.300 -1.516 1.00 0.00 O ATOM 120 CB LEU A 10 10.247 0.744 1.698 1.00 0.00 C ATOM 121 CG LEU A 10 11.535 1.548 1.786 1.00 0.00 C ATOM 122 CD1 LEU A 10 11.226 3.023 1.937 1.00 0.00 C ATOM 123 CD2 LEU A 10 12.377 1.058 2.941 1.00 0.00 C ATOM 0 H LEU A 10 8.147 -0.486 1.230 1.00 0.00 H new ATOM 0 HA LEU A 10 9.198 2.103 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.667 0.927 2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.505 -0.315 1.693 1.00 0.00 H new ATOM 0 HG LEU A 10 12.100 1.410 0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.158 3.585 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.652 3.365 1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.645 3.182 2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.296 1.641 2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 10 11.821 1.173 3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.622 0.006 2.792 1.00 0.00 H new ATOM 135 N LEU A 11 9.823 -0.751 -1.047 1.00 0.00 N ATOM 136 CA LEU A 11 10.297 -1.372 -2.270 1.00 0.00 C ATOM 137 C LEU A 11 9.279 -1.107 -3.369 1.00 0.00 C ATOM 138 O LEU A 11 9.616 -1.028 -4.545 1.00 0.00 O ATOM 139 CB LEU A 11 10.477 -2.882 -2.069 1.00 0.00 C ATOM 140 CG LEU A 11 11.456 -3.304 -0.968 1.00 0.00 C ATOM 141 CD1 LEU A 11 11.434 -4.812 -0.791 1.00 0.00 C ATOM 142 CD2 LEU A 11 12.867 -2.829 -1.285 1.00 0.00 C ATOM 0 H LEU A 11 9.339 -1.391 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 11 11.264 -0.951 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.503 -3.317 -1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.812 -3.316 -3.011 1.00 0.00 H new ATOM 0 HG LEU A 11 11.141 -2.837 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.134 -5.096 -0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.429 -5.131 -0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.723 -5.292 -1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.543 -3.141 -0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.194 -3.264 -2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.876 -1.742 -1.364 1.00 0.00 H new ATOM 154 N GLY A 12 8.029 -0.989 -2.969 1.00 0.00 N ATOM 155 CA GLY A 12 6.999 -0.609 -3.898 1.00 0.00 C ATOM 156 C GLY A 12 6.057 -1.731 -4.253 1.00 0.00 C ATOM 157 O GLY A 12 5.525 -1.754 -5.361 1.00 0.00 O ATOM 0 H GLY A 12 7.709 -1.150 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.425 0.214 -3.473 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.465 -0.236 -4.810 1.00 0.00 H new ATOM 161 N LYS A 13 5.838 -2.664 -3.340 1.00 0.00 N ATOM 162 CA LYS A 13 4.923 -3.754 -3.611 1.00 0.00 C ATOM 163 C LYS A 13 3.990 -4.026 -2.433 1.00 0.00 C ATOM 164 O LYS A 13 4.419 -4.068 -1.266 1.00 0.00 O ATOM 165 CB LYS A 13 5.672 -5.029 -4.022 1.00 0.00 C ATOM 166 CG LYS A 13 4.742 -6.169 -4.406 1.00 0.00 C ATOM 167 CD LYS A 13 5.488 -7.383 -4.907 1.00 0.00 C ATOM 168 CE LYS A 13 4.507 -8.473 -5.287 1.00 0.00 C ATOM 169 NZ LYS A 13 5.165 -9.653 -5.873 1.00 0.00 N ATOM 0 H LYS A 13 6.275 -2.687 -2.419 1.00 0.00 H new ATOM 0 HA LYS A 13 4.304 -3.442 -4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.327 -4.803 -4.863 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.310 -5.350 -3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.139 -6.448 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.053 -5.827 -5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.098 -7.115 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.168 -7.746 -4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.947 -8.777 -4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.785 -8.074 -5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.448 -10.366 -6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.678 -9.373 -6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.835 -10.054 -5.186 1.00 0.00 H new ATOM 183 N CYS A 14 2.733 -4.208 -2.753 1.00 0.00 N ATOM 184 CA CYS A 14 1.699 -4.499 -1.803 1.00 0.00 C ATOM 185 C CYS A 14 1.092 -5.836 -2.208 1.00 0.00 C ATOM 186 O CYS A 14 0.965 -6.122 -3.398 1.00 0.00 O ATOM 187 CB CYS A 14 0.642 -3.398 -1.862 1.00 0.00 C ATOM 188 SG CYS A 14 1.334 -1.707 -1.776 1.00 0.00 S ATOM 0 H CYS A 14 2.395 -4.155 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 14 2.088 -4.547 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.074 -3.502 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.060 -3.536 -1.039 1.00 0.00 H new ATOM 193 N TYR A 15 0.758 -6.660 -1.264 1.00 0.00 N ATOM 194 CA TYR A 15 0.238 -7.974 -1.574 1.00 0.00 C ATOM 195 C TYR A 15 -1.269 -8.020 -1.509 1.00 0.00 C ATOM 196 O TYR A 15 -1.900 -8.801 -2.239 1.00 0.00 O ATOM 197 CB TYR A 15 0.878 -9.042 -0.685 1.00 0.00 C ATOM 198 CG TYR A 15 2.356 -9.211 -0.957 1.00 0.00 C ATOM 199 CD1 TYR A 15 2.797 -10.169 -1.845 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.304 -8.393 -0.352 1.00 0.00 C ATOM 201 CE1 TYR A 15 4.129 -10.316 -2.130 1.00 0.00 C ATOM 202 CE2 TYR A 15 4.648 -8.537 -0.627 1.00 0.00 C ATOM 203 CZ TYR A 15 5.052 -9.503 -1.521 1.00 0.00 C ATOM 204 OH TYR A 15 6.376 -9.647 -1.827 1.00 0.00 O ATOM 0 H TYR A 15 0.833 -6.454 -0.268 1.00 0.00 H new ATOM 0 HA TYR A 15 0.510 -8.195 -2.606 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.733 -8.774 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.371 -9.994 -0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.078 -10.816 -2.325 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.983 -7.633 0.344 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.452 -11.070 -2.832 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.375 -7.899 -0.146 1.00 0.00 H new ATOM 0 HH TYR A 15 6.903 -8.998 -1.315 1.00 0.00 H new ATOM 214 N THR A 16 -1.844 -7.184 -0.662 1.00 0.00 N ATOM 215 CA THR A 16 -3.287 -7.088 -0.506 1.00 0.00 C ATOM 216 C THR A 16 -3.952 -6.790 -1.870 1.00 0.00 C ATOM 217 O THR A 16 -3.490 -5.918 -2.602 1.00 0.00 O ATOM 218 CB THR A 16 -3.634 -5.954 0.500 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.992 -6.209 1.764 1.00 0.00 O ATOM 220 CG2 THR A 16 -5.143 -5.818 0.712 1.00 0.00 C ATOM 0 H THR A 16 -1.321 -6.549 -0.059 1.00 0.00 H new ATOM 0 HA THR A 16 -3.663 -8.038 -0.126 1.00 0.00 H new ATOM 0 HB THR A 16 -3.270 -5.018 0.077 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.069 -5.880 1.734 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.340 -5.015 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.625 -5.589 -0.238 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.541 -6.754 1.104 1.00 0.00 H new ATOM 228 N PRO A 17 -4.989 -7.550 -2.252 1.00 0.00 N ATOM 229 CA PRO A 17 -5.715 -7.315 -3.499 1.00 0.00 C ATOM 230 C PRO A 17 -6.442 -5.965 -3.483 1.00 0.00 C ATOM 231 O PRO A 17 -7.071 -5.582 -2.471 1.00 0.00 O ATOM 232 CB PRO A 17 -6.722 -8.466 -3.563 1.00 0.00 C ATOM 233 CG PRO A 17 -6.851 -8.949 -2.164 1.00 0.00 C ATOM 234 CD PRO A 17 -5.524 -8.713 -1.515 1.00 0.00 C ATOM 0 HA PRO A 17 -5.048 -7.281 -4.361 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.682 -8.128 -3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.372 -9.260 -4.223 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.642 -8.413 -1.639 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.113 -10.007 -2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.628 -8.502 -0.451 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.872 -9.582 -1.605 1.00 0.00 H new ATOM 242 N GLY A 18 -6.332 -5.239 -4.571 1.00 0.00 N ATOM 243 CA GLY A 18 -6.965 -3.950 -4.672 1.00 0.00 C ATOM 244 C GLY A 18 -6.234 -2.919 -3.866 1.00 0.00 C ATOM 245 O GLY A 18 -6.830 -1.989 -3.339 1.00 0.00 O ATOM 0 H GLY A 18 -5.808 -5.522 -5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.000 -3.640 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.996 -4.021 -4.326 1.00 0.00 H new ATOM 249 N CYS A 19 -4.959 -3.093 -3.742 1.00 0.00 N ATOM 250 CA CYS A 19 -4.161 -2.208 -2.960 1.00 0.00 C ATOM 251 C CYS A 19 -3.148 -1.561 -3.861 1.00 0.00 C ATOM 252 O CYS A 19 -2.507 -2.230 -4.669 1.00 0.00 O ATOM 253 CB CYS A 19 -3.481 -2.981 -1.837 1.00 0.00 C ATOM 254 SG CYS A 19 -2.617 -1.961 -0.612 1.00 0.00 S ATOM 0 H CYS A 19 -4.441 -3.854 -4.181 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.782 -1.436 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.233 -3.580 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.766 -3.676 -2.277 1.00 0.00 H new ATOM 259 N SER A 20 -3.034 -0.280 -3.763 1.00 0.00 N ATOM 260 CA SER A 20 -2.137 0.458 -4.580 1.00 0.00 C ATOM 261 C SER A 20 -1.022 1.025 -3.723 1.00 0.00 C ATOM 262 O SER A 20 -1.268 1.532 -2.622 1.00 0.00 O ATOM 263 CB SER A 20 -2.902 1.583 -5.265 1.00 0.00 C ATOM 264 OG SER A 20 -4.051 1.066 -5.939 1.00 0.00 O ATOM 0 H SER A 20 -3.568 0.289 -3.106 1.00 0.00 H new ATOM 0 HA SER A 20 -1.700 -0.192 -5.338 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.208 2.325 -4.527 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.253 2.092 -5.978 1.00 0.00 H new ATOM 0 HG SER A 20 -4.534 1.800 -6.373 1.00 0.00 H new ATOM 270 N CYS A 21 0.174 0.900 -4.188 1.00 0.00 N ATOM 271 CA CYS A 21 1.303 1.454 -3.515 1.00 0.00 C ATOM 272 C CYS A 21 1.381 2.944 -3.759 1.00 0.00 C ATOM 273 O CYS A 21 1.260 3.414 -4.901 1.00 0.00 O ATOM 274 CB CYS A 21 2.602 0.778 -3.976 1.00 0.00 C ATOM 275 SG CYS A 21 4.135 1.546 -3.325 1.00 0.00 S ATOM 0 H CYS A 21 0.400 0.407 -5.052 1.00 0.00 H new ATOM 0 HA CYS A 21 1.181 1.275 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.579 -0.269 -3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.638 0.794 -5.065 1.00 0.00 H new ATOM 280 N ARG A 22 1.511 3.673 -2.699 1.00 0.00 N ATOM 281 CA ARG A 22 1.772 5.067 -2.745 1.00 0.00 C ATOM 282 C ARG A 22 2.864 5.299 -1.743 1.00 0.00 C ATOM 283 O ARG A 22 2.604 5.536 -0.554 1.00 0.00 O ATOM 284 CB ARG A 22 0.537 5.910 -2.445 1.00 0.00 C ATOM 285 CG ARG A 22 0.814 7.393 -2.473 1.00 0.00 C ATOM 286 CD ARG A 22 -0.404 8.193 -2.106 1.00 0.00 C ATOM 287 NE ARG A 22 -0.077 9.610 -1.952 1.00 0.00 N ATOM 288 CZ ARG A 22 -0.952 10.563 -1.636 1.00 0.00 C ATOM 289 NH1 ARG A 22 -2.257 10.286 -1.582 1.00 0.00 N ATOM 290 NH2 ARG A 22 -0.525 11.800 -1.401 1.00 0.00 N ATOM 0 H ARG A 22 1.436 3.301 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 22 2.069 5.374 -3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.240 5.677 -3.173 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.147 5.637 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.624 7.625 -1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.152 7.681 -3.468 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.166 8.074 -2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.827 7.811 -1.177 1.00 0.00 H new ATOM 0 HE ARG A 22 0.893 9.889 -2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.587 9.342 -1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.924 11.018 -1.340 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.470 12.017 -1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.192 12.532 -1.159 1.00 0.00 H new ATOM 304 N ARG A 23 4.080 5.132 -2.225 1.00 0.00 N ATOM 305 CA ARG A 23 5.279 5.104 -1.409 1.00 0.00 C ATOM 306 C ARG A 23 5.313 6.209 -0.367 1.00 0.00 C ATOM 307 O ARG A 23 4.990 7.374 -0.659 1.00 0.00 O ATOM 308 CB ARG A 23 6.539 5.121 -2.264 1.00 0.00 C ATOM 309 CG ARG A 23 6.603 3.979 -3.255 1.00 0.00 C ATOM 310 CD ARG A 23 7.873 4.000 -4.062 1.00 0.00 C ATOM 311 NE ARG A 23 7.881 2.933 -5.060 1.00 0.00 N ATOM 312 CZ ARG A 23 8.964 2.307 -5.529 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.170 2.606 -5.068 1.00 0.00 N ATOM 314 NH2 ARG A 23 8.823 1.378 -6.460 1.00 0.00 N ATOM 0 H ARG A 23 4.267 5.009 -3.220 1.00 0.00 H new ATOM 0 HA ARG A 23 5.250 4.161 -0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.591 6.066 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.412 5.078 -1.613 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.529 3.032 -2.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.746 4.034 -3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.977 4.966 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.731 3.888 -3.399 1.00 0.00 H new ATOM 0 HE ARG A 23 6.978 2.639 -5.432 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.278 3.320 -4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.990 2.122 -5.433 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.894 1.146 -6.813 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.643 0.894 -6.825 1.00 0.00 H new ATOM 328 N PRO A 24 5.703 5.867 0.853 1.00 0.00 N ATOM 329 CA PRO A 24 6.153 4.526 1.205 1.00 0.00 C ATOM 330 C PRO A 24 5.061 3.643 1.885 1.00 0.00 C ATOM 331 O PRO A 24 5.394 2.711 2.636 1.00 0.00 O ATOM 332 CB PRO A 24 7.255 4.857 2.205 1.00 0.00 C ATOM 333 CG PRO A 24 6.768 6.085 2.921 1.00 0.00 C ATOM 334 CD PRO A 24 5.771 6.769 2.006 1.00 0.00 C ATOM 0 HA PRO A 24 6.446 3.941 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.419 4.033 2.900 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.203 5.043 1.701 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.301 5.818 3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.599 6.751 3.152 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.799 6.885 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.106 7.766 1.719 1.00 0.00 H new ATOM 342 N VAL A 25 3.782 3.892 1.601 1.00 0.00 N ATOM 343 CA VAL A 25 2.689 3.160 2.269 1.00 0.00 C ATOM 344 C VAL A 25 1.705 2.584 1.223 1.00 0.00 C ATOM 345 O VAL A 25 1.556 3.130 0.139 1.00 0.00 O ATOM 346 CB VAL A 25 1.906 4.102 3.262 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.856 3.341 4.067 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.854 4.836 4.202 1.00 0.00 C ATOM 0 H VAL A 25 3.473 4.586 0.921 1.00 0.00 H new ATOM 0 HA VAL A 25 3.133 2.342 2.835 1.00 0.00 H new ATOM 0 HB VAL A 25 1.390 4.838 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.342 4.030 4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.134 2.889 3.387 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.342 2.560 4.652 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.279 5.476 4.872 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.419 4.111 4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.543 5.447 3.619 1.00 0.00 H new ATOM 358 N CYS A 26 1.073 1.482 1.529 1.00 0.00 N ATOM 359 CA CYS A 26 0.084 0.917 0.638 1.00 0.00 C ATOM 360 C CYS A 26 -1.294 1.465 0.986 1.00 0.00 C ATOM 361 O CYS A 26 -1.609 1.670 2.162 1.00 0.00 O ATOM 362 CB CYS A 26 0.093 -0.597 0.735 1.00 0.00 C ATOM 363 SG CYS A 26 1.646 -1.374 0.198 1.00 0.00 S ATOM 0 H CYS A 26 1.223 0.954 2.389 1.00 0.00 H new ATOM 0 HA CYS A 26 0.326 1.196 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.105 -0.884 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.725 -0.993 0.132 1.00 0.00 H new ATOM 368 N TYR A 27 -2.097 1.737 -0.008 1.00 0.00 N ATOM 369 CA TYR A 27 -3.423 2.261 0.212 1.00 0.00 C ATOM 370 C TYR A 27 -4.431 1.478 -0.588 1.00 0.00 C ATOM 371 O TYR A 27 -4.211 1.179 -1.762 1.00 0.00 O ATOM 372 CB TYR A 27 -3.510 3.752 -0.166 1.00 0.00 C ATOM 373 CG TYR A 27 -2.634 4.667 0.661 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.306 4.848 0.343 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.141 5.350 1.753 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.500 5.671 1.086 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.341 6.180 2.505 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.022 6.333 2.164 1.00 0.00 C ATOM 379 OH TYR A 27 -0.222 7.145 2.904 1.00 0.00 O ATOM 0 H TYR A 27 -1.854 1.603 -0.990 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.644 2.164 1.275 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.238 3.863 -1.216 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.546 4.077 -0.069 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.891 4.331 -0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.181 5.230 2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.540 5.796 0.822 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.749 6.706 3.356 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.743 7.542 3.633 1.00 0.00 H new ATOM 389 N LYS A 28 -5.522 1.158 0.035 1.00 0.00 N ATOM 390 CA LYS A 28 -6.593 0.461 -0.598 1.00 0.00 C ATOM 391 C LYS A 28 -7.761 1.415 -0.725 1.00 0.00 C ATOM 392 O LYS A 28 -8.414 1.761 0.279 1.00 0.00 O ATOM 393 CB LYS A 28 -6.980 -0.774 0.212 1.00 0.00 C ATOM 394 CG LYS A 28 -8.094 -1.598 -0.394 1.00 0.00 C ATOM 395 CD LYS A 28 -8.324 -2.873 0.394 1.00 0.00 C ATOM 396 CE LYS A 28 -9.471 -3.677 -0.186 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.246 -4.036 -1.606 1.00 0.00 N ATOM 0 H LYS A 28 -5.694 1.379 1.016 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.289 0.117 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.100 -1.406 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.281 -0.458 1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.012 -1.011 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.847 -1.845 -1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.416 -3.475 0.389 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.538 -2.627 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.606 -4.587 0.399 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.394 -3.103 -0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.977 -4.709 -1.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.295 -3.179 -2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.308 -4.473 -1.709 1.00 0.00 H new ATOM 411 N ASN A 29 -7.947 1.914 -1.932 1.00 0.00 N ATOM 412 CA ASN A 29 -9.028 2.851 -2.287 1.00 0.00 C ATOM 413 C ASN A 29 -8.855 4.196 -1.588 1.00 0.00 C ATOM 414 O ASN A 29 -9.806 4.967 -1.458 1.00 0.00 O ATOM 415 CB ASN A 29 -10.438 2.267 -2.009 1.00 0.00 C ATOM 416 CG ASN A 29 -10.757 1.015 -2.817 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.241 0.809 -3.920 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.620 0.182 -2.290 1.00 0.00 N ATOM 0 H ASN A 29 -7.343 1.682 -2.721 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.952 3.011 -3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.521 2.034 -0.948 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.186 3.029 -2.228 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.883 -0.665 -2.793 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.028 0.381 -1.377 1.00 0.00 H new