USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 229 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 SER OG : rot 41:sc= 0.025 USER MOD Single : A 9 MET CE :methyl -115:sc= -1.57 (180deg=-2.61!) USER MOD Single : A 10 GLN : amide:sc= -0.0397 K(o=-0.04,f=-1.3!) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= 1.22 (180deg=0.387) USER MOD Single : A 16 MET CE :methyl -161:sc= 0 (180deg=-0.262) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 23 HIS : no HD1:sc= -0.0518 X(o=-0.052,f=-0.066) USER MOD Single : A 28 SER OG : rot 76:sc= 0.485 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -10.642 -4.143 0.651 1.00 0.00 N ATOM 11 CA LEU A 2 -9.969 -3.162 -0.183 1.00 0.00 C ATOM 12 C LEU A 2 -10.987 -2.461 -1.083 1.00 0.00 C ATOM 13 O LEU A 2 -12.024 -3.040 -1.414 1.00 0.00 O ATOM 14 CB LEU A 2 -8.872 -3.826 -1.031 1.00 0.00 C ATOM 15 CG LEU A 2 -7.577 -4.213 -0.290 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.819 -5.320 0.724 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.507 -4.643 -1.281 1.00 0.00 C ATOM 0 HA LEU A 2 -9.495 -2.422 0.463 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.288 -4.725 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.611 -3.149 -1.845 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.234 -3.331 0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.883 -5.565 1.226 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.549 -4.985 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.199 -6.205 0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.599 -4.913 -0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.861 -5.503 -1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.292 -3.821 -1.964 1.00 0.00 H new ATOM 29 N ILE A 3 -10.685 -1.220 -1.460 1.00 0.00 N ATOM 30 CA ILE A 3 -11.566 -0.406 -2.300 1.00 0.00 C ATOM 31 C ILE A 3 -12.831 -0.029 -1.521 1.00 0.00 C ATOM 32 O ILE A 3 -13.936 -0.493 -1.816 1.00 0.00 O ATOM 33 CB ILE A 3 -11.931 -1.114 -3.630 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.660 -1.579 -4.348 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.732 -0.180 -4.533 1.00 0.00 C ATOM 36 CD1 ILE A 3 -10.926 -2.359 -5.616 1.00 0.00 C ATOM 0 H ILE A 3 -9.821 -0.748 -1.192 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.023 0.501 -2.565 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.545 -1.984 -3.400 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.051 -0.708 -4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.075 -2.198 -3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.979 -0.695 -5.462 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.651 0.116 -4.027 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.139 0.707 -4.756 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.979 -2.654 -6.067 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.508 -3.250 -5.380 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.483 -1.736 -6.316 1.00 0.00 H new ATOM 48 N GLU A 4 -12.644 0.796 -0.499 1.00 0.00 N ATOM 49 CA GLU A 4 -13.741 1.240 0.347 1.00 0.00 C ATOM 50 C GLU A 4 -13.518 2.672 0.835 1.00 0.00 C ATOM 51 O GLU A 4 -14.362 3.548 0.634 1.00 0.00 O ATOM 52 CB GLU A 4 -13.875 0.305 1.549 1.00 0.00 C ATOM 53 CG GLU A 4 -15.031 0.645 2.469 1.00 0.00 C ATOM 54 CD GLU A 4 -14.992 -0.148 3.754 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.408 -1.324 3.745 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.529 0.395 4.778 1.00 0.00 O ATOM 0 H GLU A 4 -11.734 1.173 -0.235 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.657 1.218 -0.244 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.998 -0.717 1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.948 0.331 2.122 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.007 1.710 2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.972 0.452 1.954 1.00 0.00 H new ATOM 63 N SER A 5 -12.382 2.904 1.474 1.00 0.00 N ATOM 64 CA SER A 5 -12.091 4.197 2.084 1.00 0.00 C ATOM 65 C SER A 5 -10.859 4.836 1.441 1.00 0.00 C ATOM 66 O SER A 5 -9.787 4.238 1.422 1.00 0.00 O ATOM 67 CB SER A 5 -11.891 4.011 3.590 1.00 0.00 C ATOM 68 OG SER A 5 -11.054 2.896 3.862 1.00 0.00 O ATOM 0 H SER A 5 -11.642 2.211 1.585 1.00 0.00 H new ATOM 0 HA SER A 5 -12.932 4.870 1.918 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.450 4.913 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.858 3.870 4.074 1.00 0.00 H new ATOM 0 HG SER A 5 -10.315 2.877 3.218 1.00 0.00 H new ATOM 74 N ILE A 6 -11.003 6.064 0.949 1.00 0.00 N ATOM 75 CA ILE A 6 -9.972 6.669 0.108 1.00 0.00 C ATOM 76 C ILE A 6 -9.065 7.610 0.915 1.00 0.00 C ATOM 77 O ILE A 6 -8.765 8.734 0.503 1.00 0.00 O ATOM 78 CB ILE A 6 -10.597 7.422 -1.100 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.658 6.552 -1.787 1.00 0.00 C ATOM 80 CG2 ILE A 6 -9.521 7.810 -2.115 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.407 7.265 -2.893 1.00 0.00 C ATOM 0 H ILE A 6 -11.817 6.656 1.116 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.357 5.856 -0.277 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.068 8.329 -0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.177 5.665 -2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.373 6.208 -1.039 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.982 8.336 -2.951 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.788 8.460 -1.638 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.025 6.911 -2.481 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.140 6.588 -3.332 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.918 8.136 -2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.703 7.585 -3.661 1.00 0.00 H new ATOM 93 N ALA A 7 -8.655 7.153 2.085 1.00 0.00 N ATOM 94 CA ALA A 7 -7.594 7.811 2.835 1.00 0.00 C ATOM 95 C ALA A 7 -6.289 7.117 2.482 1.00 0.00 C ATOM 96 O ALA A 7 -6.293 5.905 2.295 1.00 0.00 O ATOM 97 CB ALA A 7 -7.864 7.743 4.331 1.00 0.00 C ATOM 0 H ALA A 7 -9.041 6.326 2.540 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.542 8.868 2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.058 8.241 4.869 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.809 8.239 4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.919 6.700 4.644 1.00 0.00 H new ATOM 103 N CYS A 8 -5.180 7.837 2.373 1.00 0.00 N ATOM 104 CA CYS A 8 -3.976 7.210 1.856 1.00 0.00 C ATOM 105 C CYS A 8 -2.732 7.520 2.680 1.00 0.00 C ATOM 106 O CYS A 8 -2.605 8.584 3.287 1.00 0.00 O ATOM 107 CB CYS A 8 -3.757 7.607 0.394 1.00 0.00 C ATOM 108 SG CYS A 8 -3.120 9.300 0.124 1.00 0.00 S ATOM 0 H CYS A 8 -5.090 8.821 2.626 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.133 6.134 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.060 6.900 -0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.703 7.505 -0.138 1.00 0.00 H new ATOM 113 N MET A 9 -1.837 6.541 2.699 1.00 0.00 N ATOM 114 CA MET A 9 -0.513 6.671 3.277 1.00 0.00 C ATOM 115 C MET A 9 0.479 6.894 2.145 1.00 0.00 C ATOM 116 O MET A 9 0.322 6.325 1.061 1.00 0.00 O ATOM 117 CB MET A 9 -0.140 5.391 4.037 1.00 0.00 C ATOM 118 CG MET A 9 -1.187 4.932 5.047 1.00 0.00 C ATOM 119 SD MET A 9 -1.337 6.035 6.467 1.00 0.00 S ATOM 120 CE MET A 9 0.208 5.706 7.311 1.00 0.00 C ATOM 0 H MET A 9 -2.018 5.618 2.305 1.00 0.00 H new ATOM 0 HA MET A 9 -0.494 7.508 3.974 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.028 4.591 3.316 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.803 5.554 4.558 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.154 4.857 4.550 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.931 3.932 5.397 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.004 5.244 8.277 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.816 5.032 6.707 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.746 6.642 7.463 1.00 0.00 H new ATOM 130 N GLN A 10 1.480 7.727 2.377 1.00 0.00 N ATOM 131 CA GLN A 10 2.455 8.043 1.341 1.00 0.00 C ATOM 132 C GLN A 10 3.465 6.913 1.149 1.00 0.00 C ATOM 133 O GLN A 10 3.443 5.916 1.876 1.00 0.00 O ATOM 134 CB GLN A 10 3.181 9.356 1.651 1.00 0.00 C ATOM 135 CG GLN A 10 4.014 9.331 2.919 1.00 0.00 C ATOM 136 CD GLN A 10 4.947 10.526 3.013 1.00 0.00 C ATOM 137 OE1 GLN A 10 5.397 11.054 1.996 1.00 0.00 O ATOM 138 NE2 GLN A 10 5.246 10.964 4.225 1.00 0.00 N ATOM 0 H GLN A 10 1.640 8.196 3.269 1.00 0.00 H new ATOM 0 HA GLN A 10 1.903 8.161 0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.829 9.605 0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.443 10.154 1.732 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.354 9.318 3.786 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.599 8.412 2.950 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.854 10.502 5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.868 11.764 4.339 1.00 0.00 H new ATOM 147 N LYS A 11 4.337 7.084 0.158 1.00 0.00 N ATOM 148 CA LYS A 11 5.362 6.102 -0.184 1.00 0.00 C ATOM 149 C LYS A 11 6.117 5.611 1.054 1.00 0.00 C ATOM 150 O LYS A 11 6.588 6.407 1.873 1.00 0.00 O ATOM 151 CB LYS A 11 6.341 6.720 -1.192 1.00 0.00 C ATOM 152 CG LYS A 11 7.468 5.785 -1.625 1.00 0.00 C ATOM 153 CD LYS A 11 8.471 6.491 -2.537 1.00 0.00 C ATOM 154 CE LYS A 11 7.905 6.742 -3.935 1.00 0.00 C ATOM 155 NZ LYS A 11 7.882 5.506 -4.765 1.00 0.00 N ATOM 0 H LYS A 11 4.352 7.914 -0.434 1.00 0.00 H new ATOM 0 HA LYS A 11 4.870 5.236 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.785 7.034 -2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.777 7.618 -0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.984 5.404 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.047 4.924 -2.145 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.761 7.441 -2.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.375 5.887 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.893 7.138 -3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.504 7.502 -4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.113 5.570 -5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.791 5.404 -5.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.726 4.680 -4.153 1.00 0.00 H new ATOM 169 N GLY A 12 6.214 4.294 1.184 1.00 0.00 N ATOM 170 CA GLY A 12 6.958 3.695 2.274 1.00 0.00 C ATOM 171 C GLY A 12 6.138 3.471 3.531 1.00 0.00 C ATOM 172 O GLY A 12 6.693 3.125 4.573 1.00 0.00 O ATOM 0 H GLY A 12 5.785 3.624 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.363 2.739 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.807 4.335 2.515 1.00 0.00 H new ATOM 176 N LEU A 13 4.829 3.661 3.454 1.00 0.00 N ATOM 177 CA LEU A 13 3.983 3.484 4.623 1.00 0.00 C ATOM 178 C LEU A 13 3.023 2.309 4.441 1.00 0.00 C ATOM 179 O LEU A 13 2.667 1.953 3.315 1.00 0.00 O ATOM 180 CB LEU A 13 3.208 4.771 4.914 1.00 0.00 C ATOM 181 CG LEU A 13 4.066 5.991 5.277 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.190 7.181 5.623 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.003 5.687 6.436 1.00 0.00 C ATOM 0 H LEU A 13 4.335 3.935 2.605 1.00 0.00 H new ATOM 0 HA LEU A 13 4.625 3.259 5.475 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.607 5.019 4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.515 4.580 5.733 1.00 0.00 H new ATOM 0 HG LEU A 13 4.669 6.235 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.819 8.034 5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.564 7.433 4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.556 6.931 6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.596 6.572 6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.419 5.403 7.311 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.667 4.867 6.162 1.00 0.00 H new ATOM 195 N PRO A 14 2.617 1.680 5.563 1.00 0.00 N ATOM 196 CA PRO A 14 1.701 0.531 5.557 1.00 0.00 C ATOM 197 C PRO A 14 0.303 0.904 5.085 1.00 0.00 C ATOM 198 O PRO A 14 -0.275 1.887 5.553 1.00 0.00 O ATOM 199 CB PRO A 14 1.645 0.083 7.026 1.00 0.00 C ATOM 200 CG PRO A 14 2.763 0.788 7.713 1.00 0.00 C ATOM 201 CD PRO A 14 3.029 2.040 6.927 1.00 0.00 C ATOM 0 HA PRO A 14 2.050 -0.243 4.873 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.686 0.340 7.476 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.756 -0.998 7.109 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.496 1.026 8.743 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.652 0.159 7.752 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.456 2.884 7.310 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.081 2.324 6.967 1.00 0.00 H new ATOM 209 N CYS A 15 -0.243 0.117 4.170 1.00 0.00 N ATOM 210 CA CYS A 15 -1.591 0.343 3.690 1.00 0.00 C ATOM 211 C CYS A 15 -2.315 -0.995 3.556 1.00 0.00 C ATOM 212 O CYS A 15 -1.796 -1.929 2.952 1.00 0.00 O ATOM 213 CB CYS A 15 -1.558 1.095 2.355 1.00 0.00 C ATOM 214 SG CYS A 15 -0.898 0.135 0.955 1.00 0.00 S ATOM 0 H CYS A 15 0.229 -0.682 3.747 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.136 0.960 4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.570 1.418 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.956 1.996 2.476 1.00 0.00 H new ATOM 219 N MET A 16 -3.503 -1.091 4.141 1.00 0.00 N ATOM 220 CA MET A 16 -4.228 -2.366 4.188 1.00 0.00 C ATOM 221 C MET A 16 -5.479 -2.303 3.332 1.00 0.00 C ATOM 222 O MET A 16 -6.258 -3.253 3.260 1.00 0.00 O ATOM 223 CB MET A 16 -4.594 -2.755 5.632 1.00 0.00 C ATOM 224 CG MET A 16 -3.412 -3.229 6.470 1.00 0.00 C ATOM 225 SD MET A 16 -2.146 -1.967 6.707 1.00 0.00 S ATOM 226 CE MET A 16 -0.772 -2.978 7.251 1.00 0.00 C ATOM 0 H MET A 16 -3.986 -0.311 4.587 1.00 0.00 H new ATOM 0 HA MET A 16 -3.565 -3.134 3.789 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.052 -1.896 6.123 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.345 -3.544 5.604 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.775 -3.555 7.444 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.962 -4.098 5.990 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.036 -2.351 7.754 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.132 -3.740 7.942 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.310 -3.459 6.389 1.00 0.00 H new ATOM 236 N GLU A 17 -5.658 -1.171 2.693 1.00 0.00 N ATOM 237 CA GLU A 17 -6.761 -0.951 1.782 1.00 0.00 C ATOM 238 C GLU A 17 -6.181 -0.478 0.453 1.00 0.00 C ATOM 239 O GLU A 17 -5.235 0.293 0.453 1.00 0.00 O ATOM 240 CB GLU A 17 -7.729 0.068 2.419 1.00 0.00 C ATOM 241 CG GLU A 17 -8.193 1.192 1.511 1.00 0.00 C ATOM 242 CD GLU A 17 -9.295 0.781 0.575 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.465 0.768 1.006 1.00 0.00 O ATOM 244 OE2 GLU A 17 -8.995 0.473 -0.595 1.00 0.00 O ATOM 0 H GLU A 17 -5.037 -0.368 2.791 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.333 -1.859 1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.607 -0.469 2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.243 0.507 3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.537 2.026 2.123 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.346 1.553 0.928 1.00 0.00 H new ATOM 251 N HIS A 18 -6.707 -0.974 -0.663 1.00 0.00 N ATOM 252 CA HIS A 18 -6.099 -0.736 -1.978 1.00 0.00 C ATOM 253 C HIS A 18 -5.794 0.743 -2.207 1.00 0.00 C ATOM 254 O HIS A 18 -4.693 1.101 -2.623 1.00 0.00 O ATOM 255 CB HIS A 18 -7.024 -1.250 -3.085 1.00 0.00 C ATOM 256 CG HIS A 18 -6.452 -1.133 -4.463 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.384 -1.883 -4.905 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.811 -0.346 -5.500 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.109 -1.558 -6.154 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.961 -0.630 -6.539 1.00 0.00 N ATOM 0 H HIS A 18 -7.553 -1.544 -0.688 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.154 -1.279 -2.004 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.261 -2.296 -2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.963 -0.698 -3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.617 0.373 -5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.320 -1.981 -6.758 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.985 -0.193 -7.460 1.00 0.00 H new ATOM 269 N VAL A 19 -6.767 1.591 -1.920 1.00 0.00 N ATOM 270 CA VAL A 19 -6.614 3.023 -2.121 1.00 0.00 C ATOM 271 C VAL A 19 -6.002 3.708 -0.896 1.00 0.00 C ATOM 272 O VAL A 19 -5.802 4.924 -0.890 1.00 0.00 O ATOM 273 CB VAL A 19 -7.944 3.692 -2.506 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.452 3.132 -3.824 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.981 3.514 -1.418 1.00 0.00 C ATOM 0 H VAL A 19 -7.674 1.312 -1.546 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.923 3.147 -2.955 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.765 4.761 -2.624 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.394 3.614 -4.085 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.718 3.322 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.609 2.058 -3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.910 3.997 -1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.161 2.451 -1.257 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.620 3.965 -0.494 1.00 0.00 H new ATOM 285 N ASP A 20 -5.701 2.918 0.136 1.00 0.00 N ATOM 286 CA ASP A 20 -5.089 3.439 1.366 1.00 0.00 C ATOM 287 C ASP A 20 -3.638 3.808 1.102 1.00 0.00 C ATOM 288 O ASP A 20 -2.940 4.312 1.971 1.00 0.00 O ATOM 289 CB ASP A 20 -5.166 2.418 2.515 1.00 0.00 C ATOM 290 CG ASP A 20 -4.852 3.014 3.876 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.586 3.920 4.323 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.883 2.561 4.521 1.00 0.00 O ATOM 0 H ASP A 20 -5.870 1.912 0.147 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.647 4.325 1.668 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.166 1.984 2.539 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.470 1.604 2.314 1.00 0.00 H new ATOM 297 N CYS A 21 -3.182 3.519 -0.101 1.00 0.00 N ATOM 298 CA CYS A 21 -1.891 3.989 -0.562 1.00 0.00 C ATOM 299 C CYS A 21 -2.092 5.218 -1.431 1.00 0.00 C ATOM 300 O CYS A 21 -2.972 5.235 -2.291 1.00 0.00 O ATOM 301 CB CYS A 21 -1.171 2.909 -1.366 1.00 0.00 C ATOM 302 SG CYS A 21 0.456 3.428 -1.994 1.00 0.00 S ATOM 0 H CYS A 21 -3.692 2.956 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.278 4.236 0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.044 2.026 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.799 2.616 -2.207 1.00 0.00 H new ATOM 307 N CYS A 22 -1.284 6.245 -1.212 1.00 0.00 N ATOM 308 CA CYS A 22 -1.372 7.466 -2.013 1.00 0.00 C ATOM 309 C CYS A 22 -0.940 7.210 -3.453 1.00 0.00 C ATOM 310 O CYS A 22 -1.116 8.062 -4.322 1.00 0.00 O ATOM 311 CB CYS A 22 -0.540 8.592 -1.394 1.00 0.00 C ATOM 312 SG CYS A 22 -1.097 9.114 0.266 1.00 0.00 S ATOM 0 H CYS A 22 -0.562 6.262 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.416 7.780 -2.022 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.499 8.268 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.564 9.454 -2.060 1.00 0.00 H new ATOM 317 N HIS A 23 -0.369 6.035 -3.699 1.00 0.00 N ATOM 318 CA HIS A 23 -0.035 5.626 -5.061 1.00 0.00 C ATOM 319 C HIS A 23 -1.074 4.647 -5.602 1.00 0.00 C ATOM 320 O HIS A 23 -0.972 4.190 -6.738 1.00 0.00 O ATOM 321 CB HIS A 23 1.365 5.007 -5.143 1.00 0.00 C ATOM 322 CG HIS A 23 2.477 6.009 -5.049 1.00 0.00 C ATOM 323 ND1 HIS A 23 3.335 6.278 -6.093 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.876 6.801 -4.028 1.00 0.00 C ATOM 325 CE1 HIS A 23 4.212 7.189 -5.717 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.956 7.525 -4.467 1.00 0.00 N ATOM 0 H HIS A 23 -0.129 5.353 -2.980 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.040 6.525 -5.677 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.477 4.278 -4.341 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.457 4.463 -6.083 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.427 6.854 -3.047 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.006 7.592 -6.329 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.475 8.210 -3.918 1.00 0.00 H new ATOM 335 N GLY A 24 -2.064 4.320 -4.776 1.00 0.00 N ATOM 336 CA GLY A 24 -3.172 3.492 -5.216 1.00 0.00 C ATOM 337 C GLY A 24 -2.861 2.006 -5.291 1.00 0.00 C ATOM 338 O GLY A 24 -3.740 1.210 -5.608 1.00 0.00 O ATOM 0 H GLY A 24 -2.118 4.617 -3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.011 3.640 -4.537 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.494 3.832 -6.200 1.00 0.00 H new ATOM 342 N VAL A 25 -1.626 1.616 -5.004 1.00 0.00 N ATOM 343 CA VAL A 25 -1.245 0.217 -5.119 1.00 0.00 C ATOM 344 C VAL A 25 -0.767 -0.345 -3.785 1.00 0.00 C ATOM 345 O VAL A 25 0.313 0.006 -3.298 1.00 0.00 O ATOM 346 CB VAL A 25 -0.136 0.027 -6.163 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.144 -1.449 -6.379 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.512 0.700 -7.472 1.00 0.00 C ATOM 0 H VAL A 25 -0.881 2.240 -4.694 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.137 -0.324 -5.435 1.00 0.00 H new ATOM 0 HB VAL A 25 0.773 0.497 -5.788 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.933 -1.565 -7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.462 -1.900 -5.439 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.761 -1.943 -6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.287 0.554 -8.199 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.435 0.263 -7.854 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.659 1.767 -7.304 1.00 0.00 H new ATOM 358 N CYS A 26 -1.579 -1.208 -3.198 1.00 0.00 N ATOM 359 CA CYS A 26 -1.221 -1.888 -1.964 1.00 0.00 C ATOM 360 C CYS A 26 -0.905 -3.357 -2.217 1.00 0.00 C ATOM 361 O CYS A 26 -1.795 -4.156 -2.508 1.00 0.00 O ATOM 362 CB CYS A 26 -2.338 -1.746 -0.936 1.00 0.00 C ATOM 363 SG CYS A 26 -2.496 -0.057 -0.281 1.00 0.00 S ATOM 0 H CYS A 26 -2.500 -1.456 -3.560 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.321 -1.418 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.283 -2.042 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.153 -2.433 -0.111 1.00 0.00 H new ATOM 368 N ASP A 27 0.364 -3.701 -2.102 1.00 0.00 N ATOM 369 CA ASP A 27 0.822 -5.072 -2.304 1.00 0.00 C ATOM 370 C ASP A 27 1.820 -5.417 -1.217 1.00 0.00 C ATOM 371 O ASP A 27 2.737 -4.628 -0.979 1.00 0.00 O ATOM 372 CB ASP A 27 1.496 -5.202 -3.670 1.00 0.00 C ATOM 373 CG ASP A 27 1.991 -6.606 -3.937 1.00 0.00 C ATOM 374 OD1 ASP A 27 1.218 -7.418 -4.481 1.00 0.00 O ATOM 375 OD2 ASP A 27 3.163 -6.901 -3.616 1.00 0.00 O ATOM 0 H ASP A 27 1.108 -3.044 -1.867 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.030 -5.751 -2.263 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.790 -4.914 -4.449 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.334 -4.507 -3.726 1.00 0.00 H new ATOM 380 N SER A 28 1.655 -6.570 -0.548 1.00 0.00 N ATOM 381 CA SER A 28 2.523 -6.897 0.578 1.00 0.00 C ATOM 382 C SER A 28 2.374 -5.774 1.591 1.00 0.00 C ATOM 383 O SER A 28 3.322 -5.036 1.854 1.00 0.00 O ATOM 384 CB SER A 28 3.974 -7.066 0.120 1.00 0.00 C ATOM 385 OG SER A 28 4.053 -7.974 -0.972 1.00 0.00 O ATOM 0 H SER A 28 0.946 -7.270 -0.765 1.00 0.00 H new ATOM 0 HA SER A 28 2.239 -7.848 1.029 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.383 -6.099 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.582 -7.431 0.948 1.00 0.00 H new ATOM 0 HG SER A 28 3.740 -7.532 -1.788 1.00 0.00 H new ATOM 391 N LEU A 29 1.184 -5.704 2.190 1.00 0.00 N ATOM 392 CA LEU A 29 0.501 -4.443 2.477 1.00 0.00 C ATOM 393 C LEU A 29 1.426 -3.348 2.989 1.00 0.00 C ATOM 394 O LEU A 29 1.639 -3.155 4.187 1.00 0.00 O ATOM 395 CB LEU A 29 -0.614 -4.700 3.497 1.00 0.00 C ATOM 396 CG LEU A 29 -1.690 -5.695 3.049 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.741 -5.879 4.127 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.335 -5.239 1.751 1.00 0.00 C ATOM 0 H LEU A 29 0.664 -6.528 2.492 1.00 0.00 H new ATOM 0 HA LEU A 29 0.094 -4.079 1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.164 -5.067 4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.095 -3.751 3.733 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.208 -6.657 2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.493 -6.590 3.784 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.270 -6.258 5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.217 -4.921 4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.096 -5.959 1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.797 -4.263 1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.575 -5.168 0.973 1.00 0.00 H new ATOM 410 N PHE A 30 1.947 -2.647 1.992 1.00 0.00 N ATOM 411 CA PHE A 30 2.641 -1.383 2.093 1.00 0.00 C ATOM 412 C PHE A 30 2.409 -0.698 0.760 1.00 0.00 C ATOM 413 O PHE A 30 1.968 -1.358 -0.187 1.00 0.00 O ATOM 414 CB PHE A 30 4.150 -1.572 2.305 1.00 0.00 C ATOM 415 CG PHE A 30 4.563 -1.899 3.709 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.826 -0.888 4.618 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.708 -3.213 4.114 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.223 -1.184 5.904 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.106 -3.516 5.400 1.00 0.00 C ATOM 420 CZ PHE A 30 5.364 -2.498 6.297 1.00 0.00 C ATOM 0 H PHE A 30 1.889 -2.974 1.028 1.00 0.00 H new ATOM 0 HA PHE A 30 2.274 -0.810 2.944 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.496 -2.369 1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.661 -0.660 1.996 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.719 0.143 4.316 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.507 -4.012 3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.424 -0.387 6.604 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.215 -4.546 5.704 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.676 -2.731 7.305 1.00 0.00 H new ATOM 430 N CYS A 31 2.670 0.592 0.662 1.00 0.00 N ATOM 431 CA CYS A 31 2.689 1.228 -0.648 1.00 0.00 C ATOM 432 C CYS A 31 3.709 0.538 -1.550 1.00 0.00 C ATOM 433 O CYS A 31 4.916 0.590 -1.298 1.00 0.00 O ATOM 434 CB CYS A 31 3.004 2.720 -0.549 1.00 0.00 C ATOM 435 SG CYS A 31 1.535 3.763 -0.307 1.00 0.00 S ATOM 0 H CYS A 31 2.867 1.209 1.450 1.00 0.00 H new ATOM 0 HA CYS A 31 1.693 1.127 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.694 2.882 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.517 3.035 -1.458 1.00 0.00 H new ATOM 440 N LEU A 32 3.204 -0.135 -2.582 1.00 0.00 N ATOM 441 CA LEU A 32 4.042 -0.865 -3.527 1.00 0.00 C ATOM 442 C LEU A 32 4.926 0.109 -4.295 1.00 0.00 C ATOM 443 O LEU A 32 6.085 -0.182 -4.600 1.00 0.00 O ATOM 444 CB LEU A 32 3.140 -1.674 -4.475 1.00 0.00 C ATOM 445 CG LEU A 32 3.832 -2.650 -5.439 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.320 -1.930 -6.682 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.984 -3.366 -4.753 1.00 0.00 C ATOM 0 H LEU A 32 2.206 -0.189 -2.785 1.00 0.00 H new ATOM 0 HA LEU A 32 4.695 -1.556 -2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.435 -2.242 -3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.556 -0.970 -5.068 1.00 0.00 H new ATOM 0 HG LEU A 32 3.097 -3.396 -5.742 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.806 -2.643 -7.348 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.473 -1.474 -7.194 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.032 -1.155 -6.398 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.457 -4.051 -5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.716 -2.634 -4.411 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.606 -3.927 -3.898 1.00 0.00 H new ATOM 459 N TYR A 33 4.371 1.268 -4.594 1.00 0.00 N ATOM 460 CA TYR A 33 5.122 2.330 -5.237 1.00 0.00 C ATOM 461 C TYR A 33 5.480 3.399 -4.218 1.00 0.00 C ATOM 462 O TYR A 33 6.638 3.410 -3.752 1.00 0.00 O ATOM 463 CB TYR A 33 4.330 2.939 -6.393 1.00 0.00 C ATOM 464 CG TYR A 33 4.197 2.019 -7.578 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.193 1.959 -8.538 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.080 1.213 -7.739 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.082 1.122 -9.629 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.961 0.372 -8.825 1.00 0.00 C ATOM 469 CZ TYR A 33 3.964 0.330 -9.768 1.00 0.00 C ATOM 470 OH TYR A 33 3.845 -0.506 -10.854 1.00 0.00 O ATOM 471 OXT TYR A 33 4.601 4.200 -3.863 1.00 0.00 O ATOM 0 H TYR A 33 3.397 1.499 -4.401 1.00 0.00 H new ATOM 0 HA TYR A 33 6.039 1.906 -5.646 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.335 3.210 -6.039 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.817 3.861 -6.711 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.072 2.578 -8.431 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.291 1.245 -7.002 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.867 1.088 -10.370 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.086 -0.251 -8.936 1.00 0.00 H new ATOM 0 HH TYR A 33 2.998 -0.995 -10.799 1.00 0.00 H new