USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 361 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 LYS N :NH3+ 150:sc=0.000916 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 143:sc= -0.399 (180deg=-2.45!) USER MOD Single : A 9 TYR OH : rot 16:sc= 0.2 USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0.184 (180deg=0.18) USER MOD Single : A 17 THR OG1 : rot -120:sc= -0.0571 USER MOD Single : A 28 SER OG : rot 180:sc= -0.436 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -114:sc= 1.12 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.349 -3.147 4.246 1.00 0.00 N ATOM 2 CA LYS A 1 -8.589 -4.599 4.092 1.00 0.00 C ATOM 3 C LYS A 1 -10.053 -4.849 3.630 1.00 0.00 C ATOM 4 O LYS A 1 -10.995 -4.212 4.116 1.00 0.00 O ATOM 5 CB LYS A 1 -8.222 -5.316 5.424 1.00 0.00 C ATOM 6 CG LYS A 1 -8.239 -6.864 5.423 1.00 0.00 C ATOM 7 CD LYS A 1 -7.199 -7.520 4.487 1.00 0.00 C ATOM 8 CE LYS A 1 -7.234 -9.060 4.435 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.717 -9.697 5.661 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.636 -2.990 4.986 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.006 -2.754 3.346 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.236 -2.675 4.514 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.952 -5.021 3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.225 -4.989 5.720 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.912 -4.971 6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.066 -7.216 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.234 -7.203 5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.350 -7.136 3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.204 -7.207 4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.260 -9.388 4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.648 -9.401 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.768 -10.731 5.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.728 -9.411 5.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.290 -9.398 6.476 1.00 0.00 H new ATOM 24 N LYS A 2 -10.221 -5.810 2.694 1.00 0.00 N ATOM 25 CA LYS A 2 -11.533 -6.211 2.102 1.00 0.00 C ATOM 26 C LYS A 2 -12.035 -5.130 1.100 1.00 0.00 C ATOM 27 O LYS A 2 -12.565 -4.094 1.515 1.00 0.00 O ATOM 28 CB LYS A 2 -12.602 -6.655 3.148 1.00 0.00 C ATOM 29 CG LYS A 2 -13.820 -7.401 2.558 1.00 0.00 C ATOM 30 CD LYS A 2 -14.858 -7.793 3.627 1.00 0.00 C ATOM 31 CE LYS A 2 -16.082 -8.513 3.030 1.00 0.00 C ATOM 32 NZ LYS A 2 -17.068 -8.855 4.070 1.00 0.00 N ATOM 0 H LYS A 2 -9.438 -6.344 2.317 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.359 -7.124 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.122 -7.299 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.958 -5.772 3.679 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.298 -6.770 1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.476 -8.300 2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.386 -8.440 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.189 -6.897 4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.550 -7.876 2.279 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.759 -9.421 2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.879 -9.338 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.628 -9.483 4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.394 -7.986 4.538 1.00 0.00 H new ATOM 45 N LYS A 3 -11.834 -5.378 -0.214 1.00 0.00 N ATOM 46 CA LYS A 3 -12.118 -4.408 -1.316 1.00 0.00 C ATOM 47 C LYS A 3 -11.265 -3.108 -1.165 1.00 0.00 C ATOM 48 O LYS A 3 -11.750 -2.092 -0.658 1.00 0.00 O ATOM 49 CB LYS A 3 -13.647 -4.187 -1.513 1.00 0.00 C ATOM 50 CG LYS A 3 -14.035 -3.495 -2.837 1.00 0.00 C ATOM 51 CD LYS A 3 -15.559 -3.370 -3.023 1.00 0.00 C ATOM 52 CE LYS A 3 -15.938 -2.686 -4.348 1.00 0.00 C ATOM 53 NZ LYS A 3 -17.401 -2.587 -4.503 1.00 0.00 N ATOM 0 H LYS A 3 -11.465 -6.267 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.790 -4.842 -2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.149 -5.153 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.024 -3.589 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.588 -2.501 -2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.617 -4.058 -3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.008 -4.363 -2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.978 -2.802 -2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.499 -1.689 -4.383 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.519 -3.249 -5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.624 -2.121 -5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.816 -3.540 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.796 -2.029 -3.719 1.00 0.00 H new ATOM 66 N CYS A 4 -9.976 -3.197 -1.557 1.00 0.00 N ATOM 67 CA CYS A 4 -8.917 -2.181 -1.289 1.00 0.00 C ATOM 68 C CYS A 4 -8.762 -1.691 0.197 1.00 0.00 C ATOM 69 O CYS A 4 -9.483 -2.103 1.113 1.00 0.00 O ATOM 70 CB CYS A 4 -8.988 -1.054 -2.330 1.00 0.00 C ATOM 71 SG CYS A 4 -10.408 0.014 -2.109 1.00 0.00 S ATOM 0 H CYS A 4 -9.626 -3.997 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.970 -2.706 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.078 -0.456 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.020 -1.490 -3.328 1.00 0.00 H new ATOM 76 N ILE A 5 -7.776 -0.804 0.402 1.00 0.00 N ATOM 77 CA ILE A 5 -7.275 -0.371 1.718 1.00 0.00 C ATOM 78 C ILE A 5 -7.310 1.193 1.701 1.00 0.00 C ATOM 79 O ILE A 5 -6.714 1.811 0.812 1.00 0.00 O ATOM 80 CB ILE A 5 -5.812 -0.940 1.878 1.00 0.00 C ATOM 81 CG1 ILE A 5 -5.618 -2.442 1.476 1.00 0.00 C ATOM 82 CG2 ILE A 5 -5.326 -0.661 3.301 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.371 -3.206 1.958 1.00 0.00 C ATOM 0 H ILE A 5 -7.288 -0.352 -0.371 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.867 -0.733 2.559 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.195 -0.412 1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.492 -2.989 1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.630 -2.492 0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.315 -1.050 3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.325 0.414 3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.991 -1.148 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.405 -4.230 1.585 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.474 -2.712 1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.350 -3.218 3.048 1.00 0.00 H new ATOM 95 N ALA A 6 -7.946 1.839 2.699 1.00 0.00 N ATOM 96 CA ALA A 6 -7.993 3.331 2.784 1.00 0.00 C ATOM 97 C ALA A 6 -7.126 3.893 3.959 1.00 0.00 C ATOM 98 O ALA A 6 -7.626 4.469 4.930 1.00 0.00 O ATOM 99 CB ALA A 6 -9.473 3.753 2.821 1.00 0.00 C ATOM 0 H ALA A 6 -8.434 1.363 3.458 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.532 3.778 1.903 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.540 4.839 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.972 3.410 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.956 3.309 3.691 1.00 0.00 H new ATOM 105 N LYS A 7 -5.797 3.796 3.780 1.00 0.00 N ATOM 106 CA LYS A 7 -4.766 4.015 4.810 1.00 0.00 C ATOM 107 C LYS A 7 -3.663 5.064 4.465 1.00 0.00 C ATOM 108 O LYS A 7 -3.650 5.764 3.452 1.00 0.00 O ATOM 109 CB LYS A 7 -4.100 2.596 4.885 1.00 0.00 C ATOM 110 CG LYS A 7 -3.173 2.117 3.716 1.00 0.00 C ATOM 111 CD LYS A 7 -3.681 2.107 2.248 1.00 0.00 C ATOM 112 CE LYS A 7 -3.331 3.341 1.392 1.00 0.00 C ATOM 113 NZ LYS A 7 -3.729 3.228 -0.018 1.00 0.00 N ATOM 0 H LYS A 7 -5.395 3.552 2.875 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.216 4.412 5.720 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.514 2.558 5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.901 1.864 4.988 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.279 2.740 3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.859 1.100 3.953 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.278 1.223 1.753 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.765 1.998 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.813 4.218 1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.255 3.511 1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.057 4.153 -0.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.914 2.917 -0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.498 2.533 -0.107 1.00 0.00 H new ATOM 126 N ASP A 8 -2.811 5.248 5.467 1.00 0.00 N ATOM 127 CA ASP A 8 -1.442 5.809 5.296 1.00 0.00 C ATOM 128 C ASP A 8 -0.472 4.703 5.754 1.00 0.00 C ATOM 129 O ASP A 8 -0.248 4.632 6.970 1.00 0.00 O ATOM 130 CB ASP A 8 -1.270 7.158 6.037 1.00 0.00 C ATOM 131 CG ASP A 8 0.094 7.848 6.043 1.00 0.00 C ATOM 132 OD1 ASP A 8 0.627 8.265 7.071 1.00 0.00 O ATOM 133 OD2 ASP A 8 0.623 7.983 4.790 1.00 0.00 O ATOM 0 H ASP A 8 -3.036 5.016 6.434 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.234 6.069 4.258 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.988 7.858 5.610 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.559 6.999 7.076 1.00 0.00 H new ATOM 139 N TYR A 9 0.192 3.897 4.884 1.00 0.00 N ATOM 140 CA TYR A 9 1.233 2.956 5.317 1.00 0.00 C ATOM 141 C TYR A 9 0.515 1.710 5.902 1.00 0.00 C ATOM 142 O TYR A 9 0.634 1.396 7.091 1.00 0.00 O ATOM 143 CB TYR A 9 2.423 3.541 6.148 1.00 0.00 C ATOM 144 CG TYR A 9 2.908 4.982 5.836 1.00 0.00 C ATOM 145 CD1 TYR A 9 3.136 5.424 4.526 1.00 0.00 C ATOM 146 CD2 TYR A 9 3.048 5.895 6.891 1.00 0.00 C ATOM 147 CE1 TYR A 9 3.560 6.727 4.287 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.491 7.191 6.650 1.00 0.00 C ATOM 149 CZ TYR A 9 3.755 7.606 5.349 1.00 0.00 C ATOM 150 OH TYR A 9 4.109 8.907 5.103 1.00 0.00 O ATOM 0 H TYR A 9 0.017 3.888 3.879 1.00 0.00 H new ATOM 0 HA TYR A 9 1.816 2.655 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.140 3.507 7.200 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.274 2.871 6.025 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.982 4.749 3.697 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.810 5.589 7.899 1.00 0.00 H new ATOM 0 HE1 TYR A 9 3.739 7.058 3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.630 7.876 7.474 1.00 0.00 H new ATOM 0 HH TYR A 9 3.931 9.122 4.164 1.00 0.00 H new ATOM 160 N GLY A 10 -0.243 1.014 5.026 1.00 0.00 N ATOM 161 CA GLY A 10 -0.852 -0.294 5.337 1.00 0.00 C ATOM 162 C GLY A 10 0.210 -1.387 5.490 1.00 0.00 C ATOM 163 O GLY A 10 1.382 -1.070 5.696 1.00 0.00 O ATOM 0 H GLY A 10 -0.449 1.345 4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.431 -0.217 6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.548 -0.570 4.545 1.00 0.00 H new ATOM 167 N ARG A 11 -0.233 -2.646 5.467 1.00 0.00 N ATOM 168 CA ARG A 11 0.659 -3.828 5.483 1.00 0.00 C ATOM 169 C ARG A 11 0.075 -4.763 4.386 1.00 0.00 C ATOM 170 O ARG A 11 -0.613 -5.758 4.638 1.00 0.00 O ATOM 171 CB ARG A 11 0.729 -4.516 6.881 1.00 0.00 C ATOM 172 CG ARG A 11 1.347 -3.726 8.060 1.00 0.00 C ATOM 173 CD ARG A 11 2.838 -3.394 7.881 1.00 0.00 C ATOM 174 NE ARG A 11 3.420 -2.775 9.111 1.00 0.00 N ATOM 175 CZ ARG A 11 4.616 -2.405 9.357 1.00 0.00 C ATOM 176 NH1 ARG A 11 5.612 -2.532 8.483 1.00 0.00 N ATOM 177 NH2 ARG A 11 4.880 -1.868 10.534 1.00 0.00 N ATOM 0 H ARG A 11 -1.224 -2.885 5.437 1.00 0.00 H new ATOM 0 HA ARG A 11 1.696 -3.557 5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.286 -4.796 7.164 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.295 -5.441 6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.792 -2.797 8.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.222 -4.304 8.976 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.386 -4.304 7.638 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.960 -2.713 7.039 1.00 0.00 H new ATOM 0 HE ARG A 11 2.758 -2.625 9.872 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.436 -2.942 7.566 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.551 -2.220 8.731 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.136 -1.757 11.222 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.828 -1.564 10.755 1.00 0.00 H new ATOM 190 N CYS A 12 0.353 -4.352 3.144 1.00 0.00 N ATOM 191 CA CYS A 12 -0.257 -4.924 1.916 1.00 0.00 C ATOM 192 C CYS A 12 0.323 -6.312 1.537 1.00 0.00 C ATOM 193 O CYS A 12 1.189 -6.884 2.212 1.00 0.00 O ATOM 194 CB CYS A 12 -0.108 -3.887 0.797 1.00 0.00 C ATOM 195 SG CYS A 12 1.595 -3.646 0.354 1.00 0.00 S ATOM 0 H CYS A 12 1.017 -3.602 2.950 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.314 -5.124 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.670 -4.212 -0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.539 -2.939 1.119 1.00 0.00 H new ATOM 200 N LYS A 13 -0.193 -6.844 0.428 1.00 0.00 N ATOM 201 CA LYS A 13 0.403 -8.021 -0.238 1.00 0.00 C ATOM 202 C LYS A 13 0.243 -7.841 -1.775 1.00 0.00 C ATOM 203 O LYS A 13 -0.685 -7.199 -2.286 1.00 0.00 O ATOM 204 CB LYS A 13 -0.269 -9.324 0.280 1.00 0.00 C ATOM 205 CG LYS A 13 0.499 -10.618 -0.065 1.00 0.00 C ATOM 206 CD LYS A 13 -0.237 -11.881 0.400 1.00 0.00 C ATOM 207 CE LYS A 13 0.455 -13.216 0.061 1.00 0.00 C ATOM 208 NZ LYS A 13 1.672 -13.460 0.859 1.00 0.00 N ATOM 0 H LYS A 13 -1.026 -6.482 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 13 1.465 -8.105 -0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.376 -9.257 1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.274 -9.390 -0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.654 -10.668 -1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.485 -10.585 0.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.371 -11.825 1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.232 -11.885 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.248 -14.033 0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.715 -13.224 -0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.118 -14.347 0.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.338 -12.672 0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.419 -13.533 1.865 1.00 0.00 H new ATOM 221 N TRP A 14 1.190 -8.455 -2.498 1.00 0.00 N ATOM 222 CA TRP A 14 1.090 -8.631 -3.972 1.00 0.00 C ATOM 223 C TRP A 14 0.598 -10.098 -4.142 1.00 0.00 C ATOM 224 O TRP A 14 1.369 -11.063 -4.114 1.00 0.00 O ATOM 225 CB TRP A 14 2.436 -8.295 -4.664 1.00 0.00 C ATOM 226 CG TRP A 14 2.706 -6.812 -5.016 1.00 0.00 C ATOM 227 CD1 TRP A 14 2.075 -5.621 -4.545 1.00 0.00 C ATOM 228 CD2 TRP A 14 3.642 -6.374 -5.945 1.00 0.00 C ATOM 229 NE1 TRP A 14 2.574 -4.481 -5.196 1.00 0.00 N ATOM 230 CE2 TRP A 14 3.552 -4.963 -6.040 1.00 0.00 C ATOM 231 CE3 TRP A 14 4.584 -7.085 -6.738 1.00 0.00 C ATOM 232 CZ2 TRP A 14 4.401 -4.252 -6.920 1.00 0.00 C ATOM 233 CZ3 TRP A 14 5.409 -6.362 -7.601 1.00 0.00 C ATOM 234 CH2 TRP A 14 5.318 -4.968 -7.691 1.00 0.00 C ATOM 0 H TRP A 14 2.042 -8.843 -2.093 1.00 0.00 H new ATOM 0 HA TRP A 14 0.394 -7.949 -4.461 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.243 -8.640 -4.017 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.496 -8.876 -5.584 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.310 -5.599 -3.783 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.279 -3.513 -5.072 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.659 -8.160 -6.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.341 -3.176 -6.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.130 -6.887 -8.210 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.969 -4.437 -8.369 1.00 0.00 H new ATOM 245 N GLY A 15 -0.733 -10.205 -4.249 1.00 0.00 N ATOM 246 CA GLY A 15 -1.492 -11.475 -4.131 1.00 0.00 C ATOM 247 C GLY A 15 -2.534 -11.449 -2.970 1.00 0.00 C ATOM 248 O GLY A 15 -2.697 -12.451 -2.269 1.00 0.00 O ATOM 0 H GLY A 15 -1.333 -9.399 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.007 -11.674 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.794 -12.297 -3.969 1.00 0.00 H new ATOM 252 N GLY A 16 -3.242 -10.317 -2.800 1.00 0.00 N ATOM 253 CA GLY A 16 -4.211 -10.081 -1.712 1.00 0.00 C ATOM 254 C GLY A 16 -5.128 -8.925 -2.129 1.00 0.00 C ATOM 255 O GLY A 16 -5.500 -8.738 -3.296 1.00 0.00 O ATOM 0 H GLY A 16 -3.154 -9.521 -3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.796 -10.981 -1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.691 -9.838 -0.786 1.00 0.00 H new ATOM 259 N THR A 17 -5.454 -8.121 -1.117 1.00 0.00 N ATOM 260 CA THR A 17 -6.087 -6.779 -1.329 1.00 0.00 C ATOM 261 C THR A 17 -5.018 -5.838 -1.995 1.00 0.00 C ATOM 262 O THR A 17 -3.860 -5.869 -1.552 1.00 0.00 O ATOM 263 CB THR A 17 -6.655 -6.057 -0.053 1.00 0.00 C ATOM 264 OG1 THR A 17 -6.792 -6.930 1.061 1.00 0.00 O ATOM 265 CG2 THR A 17 -7.994 -5.366 -0.288 1.00 0.00 C ATOM 0 H THR A 17 -5.299 -8.357 -0.137 1.00 0.00 H new ATOM 0 HA THR A 17 -6.960 -6.970 -1.953 1.00 0.00 H new ATOM 0 HB THR A 17 -5.905 -5.298 0.170 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.731 -6.958 1.342 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.325 -4.890 0.635 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.882 -4.611 -1.066 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.734 -6.103 -0.601 1.00 0.00 H new ATOM 273 N PRO A 18 -5.333 -4.966 -2.993 1.00 0.00 N ATOM 274 CA PRO A 18 -4.392 -3.916 -3.483 1.00 0.00 C ATOM 275 C PRO A 18 -4.113 -2.840 -2.372 1.00 0.00 C ATOM 276 O PRO A 18 -3.745 -3.131 -1.231 1.00 0.00 O ATOM 277 CB PRO A 18 -5.162 -3.477 -4.769 1.00 0.00 C ATOM 278 CG PRO A 18 -6.617 -3.533 -4.302 1.00 0.00 C ATOM 279 CD PRO A 18 -6.647 -4.919 -3.679 1.00 0.00 C ATOM 0 HA PRO A 18 -3.365 -4.201 -3.713 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.876 -2.477 -5.094 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.976 -4.150 -5.606 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.853 -2.749 -3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.323 -3.432 -5.127 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.477 -5.037 -2.983 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.746 -5.703 -4.429 1.00 0.00 H new ATOM 287 N CYS A 19 -4.271 -1.595 -2.778 1.00 0.00 N ATOM 288 CA CYS A 19 -4.384 -0.422 -1.896 1.00 0.00 C ATOM 289 C CYS A 19 -5.224 0.591 -2.720 1.00 0.00 C ATOM 290 O CYS A 19 -5.046 0.753 -3.938 1.00 0.00 O ATOM 291 CB CYS A 19 -3.071 0.233 -1.434 1.00 0.00 C ATOM 292 SG CYS A 19 -1.689 -0.865 -1.094 1.00 0.00 S ATOM 0 H CYS A 19 -4.328 -1.351 -3.767 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.827 -0.742 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.759 0.944 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.278 0.807 -0.531 1.00 0.00 H new ATOM 297 N CYS A 20 -6.154 1.289 -2.058 1.00 0.00 N ATOM 298 CA CYS A 20 -7.146 2.132 -2.771 1.00 0.00 C ATOM 299 C CYS A 20 -6.532 3.508 -3.202 1.00 0.00 C ATOM 300 O CYS A 20 -5.508 3.975 -2.692 1.00 0.00 O ATOM 301 CB CYS A 20 -8.450 2.311 -1.960 1.00 0.00 C ATOM 302 SG CYS A 20 -9.851 1.726 -2.925 1.00 0.00 S ATOM 0 H CYS A 20 -6.248 1.294 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.417 1.600 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.385 1.758 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.587 3.361 -1.702 1.00 0.00 H new ATOM 307 N ARG A 21 -7.216 4.120 -4.177 1.00 0.00 N ATOM 308 CA ARG A 21 -6.990 5.523 -4.654 1.00 0.00 C ATOM 309 C ARG A 21 -5.506 5.950 -4.947 1.00 0.00 C ATOM 310 O ARG A 21 -4.978 6.884 -4.330 1.00 0.00 O ATOM 311 CB ARG A 21 -7.734 6.572 -3.768 1.00 0.00 C ATOM 312 CG ARG A 21 -9.150 6.221 -3.254 1.00 0.00 C ATOM 313 CD ARG A 21 -9.816 7.384 -2.492 1.00 0.00 C ATOM 314 NE ARG A 21 -11.163 7.041 -1.969 1.00 0.00 N ATOM 315 CZ ARG A 21 -11.403 6.309 -0.862 1.00 0.00 C ATOM 316 NH1 ARG A 21 -10.450 5.772 -0.103 1.00 0.00 N ATOM 317 NH2 ARG A 21 -12.659 6.108 -0.510 1.00 0.00 N ATOM 0 H ARG A 21 -7.969 3.653 -4.682 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.440 5.512 -5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.107 6.780 -2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.807 7.498 -4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.778 5.939 -4.099 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.088 5.352 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.175 7.681 -1.662 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.898 8.245 -3.155 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.970 7.386 -2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.469 5.904 -0.347 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.701 5.228 0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.415 6.502 -1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.874 5.559 0.322 1.00 0.00 H new ATOM 330 N GLY A 22 -4.829 5.252 -5.882 1.00 0.00 N ATOM 331 CA GLY A 22 -3.408 5.529 -6.218 1.00 0.00 C ATOM 332 C GLY A 22 -2.431 4.923 -5.189 1.00 0.00 C ATOM 333 O GLY A 22 -2.247 5.500 -4.112 1.00 0.00 O ATOM 0 H GLY A 22 -5.240 4.490 -6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.186 5.126 -7.206 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.253 6.607 -6.271 1.00 0.00 H new ATOM 337 N ARG A 23 -1.832 3.765 -5.524 1.00 0.00 N ATOM 338 CA ARG A 23 -1.063 2.946 -4.551 1.00 0.00 C ATOM 339 C ARG A 23 0.474 2.866 -4.796 1.00 0.00 C ATOM 340 O ARG A 23 1.023 3.232 -5.840 1.00 0.00 O ATOM 341 CB ARG A 23 -1.702 1.525 -4.475 1.00 0.00 C ATOM 342 CG ARG A 23 -1.472 0.541 -5.639 1.00 0.00 C ATOM 343 CD ARG A 23 -2.088 -0.845 -5.379 1.00 0.00 C ATOM 344 NE ARG A 23 -1.729 -1.807 -6.452 1.00 0.00 N ATOM 345 CZ ARG A 23 -1.247 -3.052 -6.259 1.00 0.00 C ATOM 346 NH1 ARG A 23 -1.021 -3.592 -5.064 1.00 0.00 N ATOM 347 NH2 ARG A 23 -0.982 -3.786 -7.324 1.00 0.00 N ATOM 0 H ARG A 23 -1.863 3.369 -6.463 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.137 3.462 -3.594 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.339 1.049 -3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.778 1.653 -4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.899 0.958 -6.551 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.401 0.431 -5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.742 -1.224 -4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.173 -0.757 -5.315 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.858 -1.500 -7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.214 -3.057 -4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.655 -4.541 -4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.143 -3.407 -8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.616 -4.732 -7.213 1.00 0.00 H new ATOM 360 N GLY A 24 1.109 2.299 -3.766 1.00 0.00 N ATOM 361 CA GLY A 24 2.500 1.820 -3.792 1.00 0.00 C ATOM 362 C GLY A 24 2.492 0.284 -3.774 1.00 0.00 C ATOM 363 O GLY A 24 2.506 -0.413 -4.792 1.00 0.00 O ATOM 0 H GLY A 24 0.658 2.155 -2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.009 2.185 -4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.048 2.205 -2.932 1.00 0.00 H new ATOM 367 N CYS A 25 2.463 -0.165 -2.528 1.00 0.00 N ATOM 368 CA CYS A 25 2.674 -1.574 -2.111 1.00 0.00 C ATOM 369 C CYS A 25 4.117 -2.102 -2.387 1.00 0.00 C ATOM 370 O CYS A 25 4.300 -3.149 -3.015 1.00 0.00 O ATOM 371 CB CYS A 25 1.518 -2.562 -2.430 1.00 0.00 C ATOM 372 SG CYS A 25 1.832 -4.097 -1.569 1.00 0.00 S ATOM 0 H CYS A 25 2.286 0.454 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 25 2.611 -1.533 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.562 -2.141 -2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.454 -2.736 -3.504 1.00 0.00 H new ATOM 377 N ILE A 26 5.142 -1.398 -1.849 1.00 0.00 N ATOM 378 CA ILE A 26 6.537 -1.917 -1.788 1.00 0.00 C ATOM 379 C ILE A 26 6.585 -2.810 -0.526 1.00 0.00 C ATOM 380 O ILE A 26 6.135 -2.446 0.571 1.00 0.00 O ATOM 381 CB ILE A 26 7.669 -0.854 -1.700 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.581 0.153 -2.884 1.00 0.00 C ATOM 383 CG2 ILE A 26 9.054 -1.540 -1.518 1.00 0.00 C ATOM 384 CD1 ILE A 26 8.623 1.277 -2.947 1.00 0.00 C ATOM 0 H ILE A 26 5.032 -0.466 -1.449 1.00 0.00 H new ATOM 0 HA ILE A 26 6.738 -2.431 -2.728 1.00 0.00 H new ATOM 0 HB ILE A 26 7.534 -0.245 -0.806 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.645 -0.415 -3.812 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.593 0.613 -2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.832 -0.779 -1.459 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.051 -2.128 -0.600 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.250 -2.194 -2.367 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.436 1.898 -3.823 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.553 1.889 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.621 0.844 -3.015 1.00 0.00 H new ATOM 396 N CYS A 27 7.185 -3.977 -0.768 1.00 0.00 N ATOM 397 CA CYS A 27 7.116 -5.117 0.161 1.00 0.00 C ATOM 398 C CYS A 27 8.448 -5.658 0.760 1.00 0.00 C ATOM 399 O CYS A 27 9.541 -5.146 0.501 1.00 0.00 O ATOM 400 CB CYS A 27 6.230 -6.198 -0.490 1.00 0.00 C ATOM 401 SG CYS A 27 4.622 -5.550 -0.951 1.00 0.00 S ATOM 0 H CYS A 27 7.732 -4.163 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 27 6.666 -4.740 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.730 -6.594 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.102 -7.029 0.203 1.00 0.00 H new ATOM 406 N SER A 28 8.299 -6.689 1.623 1.00 0.00 N ATOM 407 CA SER A 28 9.333 -7.221 2.512 1.00 0.00 C ATOM 408 C SER A 28 9.018 -8.650 2.968 1.00 0.00 C ATOM 409 O SER A 28 7.881 -9.119 3.061 1.00 0.00 O ATOM 410 CB SER A 28 9.452 -6.345 3.762 1.00 0.00 C ATOM 411 OG SER A 28 8.242 -5.785 4.251 1.00 0.00 O ATOM 0 H SER A 28 7.414 -7.187 1.715 1.00 0.00 H new ATOM 0 HA SER A 28 10.265 -7.225 1.946 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.900 -6.941 4.557 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.144 -5.531 3.546 1.00 0.00 H new ATOM 0 HG SER A 28 8.429 -5.247 5.049 1.00 0.00 H new ATOM 417 N ILE A 29 10.148 -9.296 3.254 1.00 0.00 N ATOM 418 CA ILE A 29 10.278 -10.765 3.525 1.00 0.00 C ATOM 419 C ILE A 29 9.388 -11.657 2.580 1.00 0.00 C ATOM 420 O ILE A 29 8.534 -12.422 3.036 1.00 0.00 O ATOM 421 CB ILE A 29 10.226 -11.163 5.054 1.00 0.00 C ATOM 422 CG1 ILE A 29 11.020 -10.234 6.031 1.00 0.00 C ATOM 423 CG2 ILE A 29 10.752 -12.610 5.260 1.00 0.00 C ATOM 424 CD1 ILE A 29 10.180 -9.125 6.681 1.00 0.00 C ATOM 0 H ILE A 29 11.043 -8.811 3.310 1.00 0.00 H new ATOM 0 HA ILE A 29 11.303 -11.007 3.246 1.00 0.00 H new ATOM 0 HB ILE A 29 9.171 -11.060 5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.460 -10.847 6.818 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.845 -9.775 5.486 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.708 -12.866 6.319 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.134 -13.306 4.693 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.783 -12.675 4.913 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.811 -8.531 7.342 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.761 -8.484 5.905 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.371 -9.572 7.258 1.00 0.00 H new ATOM 436 N MET A 30 9.641 -11.553 1.260 1.00 0.00 N ATOM 437 CA MET A 30 8.929 -12.313 0.183 1.00 0.00 C ATOM 438 C MET A 30 7.589 -11.677 -0.330 1.00 0.00 C ATOM 439 O MET A 30 6.907 -12.336 -1.126 1.00 0.00 O ATOM 440 CB MET A 30 8.728 -13.848 0.437 1.00 0.00 C ATOM 441 CG MET A 30 9.916 -14.665 0.967 1.00 0.00 C ATOM 442 SD MET A 30 11.298 -14.599 -0.192 1.00 0.00 S ATOM 443 CE MET A 30 12.584 -15.402 0.785 1.00 0.00 C ATOM 0 H MET A 30 10.359 -10.928 0.893 1.00 0.00 H new ATOM 0 HA MET A 30 9.662 -12.218 -0.618 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.906 -13.962 1.143 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.407 -14.300 -0.502 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.228 -14.276 1.936 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.613 -15.700 1.121 1.00 0.00 H new ATOM 0 HE1 MET A 30 13.508 -15.441 0.208 1.00 0.00 H new ATOM 0 HE2 MET A 30 12.752 -14.836 1.701 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.270 -16.415 1.037 1.00 0.00 H new ATOM 453 N GLY A 31 7.177 -10.446 0.065 1.00 0.00 N ATOM 454 CA GLY A 31 5.805 -9.961 -0.235 1.00 0.00 C ATOM 455 C GLY A 31 4.805 -10.370 0.862 1.00 0.00 C ATOM 456 O GLY A 31 3.959 -11.235 0.626 1.00 0.00 O ATOM 0 H GLY A 31 7.759 -9.785 0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.816 -8.875 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.478 -10.363 -1.194 1.00 0.00 H new ATOM 460 N THR A 32 4.947 -9.773 2.057 1.00 0.00 N ATOM 461 CA THR A 32 4.240 -10.220 3.295 1.00 0.00 C ATOM 462 C THR A 32 3.990 -9.001 4.234 1.00 0.00 C ATOM 463 O THR A 32 2.898 -8.440 4.353 1.00 0.00 O ATOM 464 CB THR A 32 4.945 -11.447 3.992 1.00 0.00 C ATOM 465 OG1 THR A 32 6.334 -11.210 4.195 1.00 0.00 O ATOM 466 CG2 THR A 32 4.819 -12.810 3.288 1.00 0.00 C ATOM 0 H THR A 32 5.553 -8.966 2.205 1.00 0.00 H new ATOM 0 HA THR A 32 3.261 -10.611 3.017 1.00 0.00 H new ATOM 0 HB THR A 32 4.392 -11.520 4.928 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.856 -11.825 3.638 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.346 -13.569 3.867 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.767 -13.082 3.207 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.255 -12.746 2.291 1.00 0.00 H new ATOM 474 N ASN A 33 5.099 -8.648 4.861 1.00 0.00 N ATOM 475 CA ASN A 33 5.333 -7.510 5.806 1.00 0.00 C ATOM 476 C ASN A 33 5.368 -6.050 5.266 1.00 0.00 C ATOM 477 O ASN A 33 5.923 -5.124 5.869 1.00 0.00 O ATOM 478 CB ASN A 33 6.744 -7.827 6.394 1.00 0.00 C ATOM 479 CG ASN A 33 6.806 -7.915 7.926 1.00 0.00 C ATOM 480 OD1 ASN A 33 6.625 -8.982 8.511 1.00 0.00 O ATOM 481 ND2 ASN A 33 7.066 -6.805 8.600 1.00 0.00 N ATOM 0 H ASN A 33 5.955 -9.186 4.725 1.00 0.00 H new ATOM 0 HA ASN A 33 4.474 -7.482 6.477 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.090 -8.773 5.977 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.441 -7.058 6.061 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.119 -6.827 9.618 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.214 -5.928 8.101 1.00 0.00 H new ATOM 488 N CYS A 34 4.744 -5.929 4.113 1.00 0.00 N ATOM 489 CA CYS A 34 4.804 -4.764 3.198 1.00 0.00 C ATOM 490 C CYS A 34 4.318 -3.419 3.800 1.00 0.00 C ATOM 491 O CYS A 34 4.112 -3.283 5.006 1.00 0.00 O ATOM 492 CB CYS A 34 3.958 -5.183 1.971 1.00 0.00 C ATOM 493 SG CYS A 34 4.184 -4.244 0.479 1.00 0.00 S ATOM 0 H CYS A 34 4.144 -6.670 3.752 1.00 0.00 H new ATOM 0 HA CYS A 34 5.843 -4.545 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.175 -6.228 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.906 -5.128 2.250 1.00 0.00 H new ATOM 498 N GLU A 35 4.150 -2.427 2.924 1.00 0.00 N ATOM 499 CA GLU A 35 3.474 -1.143 3.307 1.00 0.00 C ATOM 500 C GLU A 35 2.718 -0.475 2.144 1.00 0.00 C ATOM 501 O GLU A 35 3.196 -0.557 1.009 1.00 0.00 O ATOM 502 CB GLU A 35 4.412 -0.079 3.966 1.00 0.00 C ATOM 503 CG GLU A 35 4.983 -0.415 5.360 1.00 0.00 C ATOM 504 CD GLU A 35 5.731 0.747 6.017 1.00 0.00 C ATOM 505 OE1 GLU A 35 5.284 1.390 6.966 1.00 0.00 O ATOM 506 OE2 GLU A 35 6.953 0.974 5.435 1.00 0.00 O ATOM 0 H GLU A 35 4.461 -2.466 1.953 1.00 0.00 H new ATOM 0 HA GLU A 35 2.759 -1.474 4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.249 0.099 3.291 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.860 0.858 4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.166 -0.724 6.012 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.659 -1.266 5.270 1.00 0.00 H new ATOM 514 N CYS A 36 1.551 0.184 2.406 1.00 0.00 N ATOM 515 CA CYS A 36 0.795 0.815 1.283 1.00 0.00 C ATOM 516 C CYS A 36 1.108 2.316 1.329 1.00 0.00 C ATOM 517 O CYS A 36 0.666 2.989 2.260 1.00 0.00 O ATOM 518 CB CYS A 36 -0.733 0.680 1.411 1.00 0.00 C ATOM 519 SG CYS A 36 -1.440 -0.875 0.887 1.00 0.00 S ATOM 0 H CYS A 36 1.132 0.289 3.330 1.00 0.00 H new ATOM 0 HA CYS A 36 1.096 0.316 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.004 0.844 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.196 1.478 0.831 1.00 0.00 H new ATOM 524 N LYS A 37 1.750 2.900 0.303 1.00 0.00 N ATOM 525 CA LYS A 37 1.866 4.386 0.229 1.00 0.00 C ATOM 526 C LYS A 37 0.431 5.027 0.147 1.00 0.00 C ATOM 527 O LYS A 37 -0.438 4.450 -0.519 1.00 0.00 O ATOM 528 CB LYS A 37 2.845 4.855 -0.865 1.00 0.00 C ATOM 529 CG LYS A 37 4.345 4.700 -0.509 1.00 0.00 C ATOM 530 CD LYS A 37 4.939 3.280 -0.671 1.00 0.00 C ATOM 531 CE LYS A 37 6.426 3.135 -0.293 1.00 0.00 C ATOM 532 NZ LYS A 37 6.685 3.299 1.151 1.00 0.00 N ATOM 0 H LYS A 37 2.187 2.395 -0.468 1.00 0.00 H new ATOM 0 HA LYS A 37 2.323 4.753 1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.643 4.294 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.645 5.904 -1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.919 5.385 -1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.487 5.016 0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.358 2.590 -0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.814 2.969 -1.708 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.779 2.153 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.007 3.874 -0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.703 3.190 1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.378 4.245 1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.157 2.578 1.683 1.00 0.00 H new ATOM 545 N PRO A 38 0.129 6.148 0.864 1.00 0.00 N ATOM 546 CA PRO A 38 -1.257 6.592 1.146 1.00 0.00 C ATOM 547 C PRO A 38 -2.288 6.737 -0.011 1.00 0.00 C ATOM 548 O PRO A 38 -1.928 6.842 -1.185 1.00 0.00 O ATOM 549 CB PRO A 38 -1.047 7.946 1.871 1.00 0.00 C ATOM 550 CG PRO A 38 0.399 8.353 1.600 1.00 0.00 C ATOM 551 CD PRO A 38 1.133 7.021 1.496 1.00 0.00 C ATOM 0 HA PRO A 38 -1.746 5.793 1.704 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.740 8.700 1.497 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.230 7.847 2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.487 8.932 0.681 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.799 8.970 2.405 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.037 7.102 0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.436 6.648 2.474 1.00 0.00 H new ATOM 559 N ARG A 39 -3.579 6.778 0.365 1.00 0.00 N ATOM 560 CA ARG A 39 -4.683 7.177 -0.553 1.00 0.00 C ATOM 561 C ARG A 39 -4.732 8.714 -0.735 1.00 0.00 C ATOM 562 O ARG A 39 -4.211 9.463 0.101 1.00 0.00 O ATOM 563 CB ARG A 39 -6.034 6.516 -0.142 1.00 0.00 C ATOM 564 CG ARG A 39 -6.530 6.567 1.326 1.00 0.00 C ATOM 565 CD ARG A 39 -6.778 7.947 1.963 1.00 0.00 C ATOM 566 NE ARG A 39 -7.818 8.753 1.270 1.00 0.00 N ATOM 567 CZ ARG A 39 -9.136 8.729 1.551 1.00 0.00 C ATOM 568 NH1 ARG A 39 -9.681 7.973 2.501 1.00 0.00 N ATOM 569 NH2 ARG A 39 -9.936 9.498 0.836 1.00 0.00 N ATOM 0 H ARG A 39 -3.894 6.539 1.305 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.477 6.784 -1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.812 6.967 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.974 5.465 -0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.460 6.002 1.383 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.800 6.042 1.942 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.073 7.808 3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.843 8.507 1.969 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.509 9.374 0.522 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.092 7.364 3.068 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.688 8.003 2.662 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.551 10.086 0.097 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.939 9.504 1.023 1.00 0.00 H new ATOM 582 N LEU A 40 -5.318 9.176 -1.864 1.00 0.00 N ATOM 583 CA LEU A 40 -5.198 10.595 -2.279 1.00 0.00 C ATOM 584 C LEU A 40 -6.028 11.547 -1.371 1.00 0.00 C ATOM 585 O LEU A 40 -7.244 11.720 -1.489 1.00 0.00 O ATOM 586 CB LEU A 40 -5.437 10.815 -3.793 1.00 0.00 C ATOM 587 CG LEU A 40 -4.860 12.173 -4.312 1.00 0.00 C ATOM 588 CD1 LEU A 40 -4.181 12.028 -5.688 1.00 0.00 C ATOM 589 CD2 LEU A 40 -5.913 13.297 -4.357 1.00 0.00 C ATOM 0 H LEU A 40 -5.871 8.597 -2.496 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.155 10.870 -2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.981 9.996 -4.350 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.508 10.781 -3.995 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.103 12.461 -3.582 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.796 12.996 -6.007 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.359 11.316 -5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -4.908 11.668 -6.416 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.452 14.213 -4.725 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.726 13.007 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.307 13.467 -3.355 1.00 0.00 H new ATOM 601 N ILE A 41 -5.242 12.142 -0.481 1.00 0.00 N ATOM 602 CA ILE A 41 -5.631 13.280 0.402 1.00 0.00 C ATOM 603 C ILE A 41 -4.333 14.141 0.558 1.00 0.00 C ATOM 604 O ILE A 41 -3.739 14.234 1.637 1.00 0.00 O ATOM 605 CB ILE A 41 -6.299 12.874 1.773 1.00 0.00 C ATOM 606 CG1 ILE A 41 -5.548 11.758 2.565 1.00 0.00 C ATOM 607 CG2 ILE A 41 -7.798 12.538 1.590 1.00 0.00 C ATOM 608 CD1 ILE A 41 -5.982 11.554 4.025 1.00 0.00 C ATOM 0 H ILE A 41 -4.276 11.848 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 41 -6.440 13.850 -0.055 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.214 13.760 2.403 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -5.677 10.815 2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.482 11.987 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -8.229 12.262 2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -8.320 13.409 1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -7.902 11.706 0.894 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.391 10.754 4.472 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.825 12.477 4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -7.038 11.286 4.057 1.00 0.00 H new ATOM 620 N MET A 42 -3.914 14.771 -0.560 1.00 0.00 N ATOM 621 CA MET A 42 -2.587 15.440 -0.713 1.00 0.00 C ATOM 622 C MET A 42 -1.418 14.417 -0.858 1.00 0.00 C ATOM 623 O MET A 42 -0.446 14.434 -0.097 1.00 0.00 O ATOM 624 CB MET A 42 -2.355 16.608 0.296 1.00 0.00 C ATOM 625 CG MET A 42 -1.259 17.612 -0.099 1.00 0.00 C ATOM 626 SD MET A 42 -1.086 18.842 1.209 1.00 0.00 S ATOM 627 CE MET A 42 0.282 19.829 0.573 1.00 0.00 C ATOM 0 H MET A 42 -4.490 14.835 -1.399 1.00 0.00 H new ATOM 0 HA MET A 42 -2.601 15.959 -1.671 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.293 17.150 0.421 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.101 16.182 1.267 1.00 0.00 H new ATOM 0 HG2 MET A 42 -0.313 17.094 -0.255 1.00 0.00 H new ATOM 0 HG3 MET A 42 -1.516 18.098 -1.040 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.507 20.633 1.274 1.00 0.00 H new ATOM 0 HE2 MET A 42 1.161 19.196 0.451 1.00 0.00 H new ATOM 0 HE3 MET A 42 0.006 20.255 -0.391 1.00 0.00 H new ATOM 637 N GLU A 43 -1.519 13.546 -1.883 1.00 0.00 N ATOM 638 CA GLU A 43 -0.444 12.720 -2.394 1.00 0.00 C ATOM 639 C GLU A 43 0.018 13.544 -3.660 1.00 0.00 C ATOM 640 O GLU A 43 -0.039 14.783 -3.735 1.00 0.00 O ATOM 641 CB GLU A 43 -1.122 11.313 -2.398 1.00 0.00 C ATOM 642 CG GLU A 43 -0.495 10.309 -3.337 1.00 0.00 C ATOM 643 CD GLU A 43 -1.045 8.882 -3.369 1.00 0.00 C ATOM 644 OE1 GLU A 43 -0.328 7.890 -3.241 1.00 0.00 O ATOM 645 OE2 GLU A 43 -2.399 8.837 -3.586 1.00 0.00 O ATOM 0 H GLU A 43 -2.394 13.405 -2.387 1.00 0.00 H new ATOM 0 HA GLU A 43 0.509 12.514 -1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.094 10.909 -1.386 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.172 11.432 -2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.567 10.713 -4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.566 10.248 -3.093 1.00 0.00 H new ATOM 653 N GLY A 44 0.616 12.833 -4.596 1.00 0.00 N ATOM 654 CA GLY A 44 1.305 13.404 -5.781 1.00 0.00 C ATOM 655 C GLY A 44 2.700 14.012 -5.493 1.00 0.00 C ATOM 656 O GLY A 44 3.696 13.623 -6.107 1.00 0.00 O ATOM 0 H GLY A 44 0.648 11.814 -4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.414 12.622 -6.532 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.670 14.177 -6.215 1.00 0.00 H new ATOM 660 N LEU A 45 2.725 14.993 -4.576 1.00 0.00 N ATOM 661 CA LEU A 45 3.932 15.681 -4.099 1.00 0.00 C ATOM 662 C LEU A 45 3.742 15.627 -2.554 1.00 0.00 C ATOM 663 O LEU A 45 2.916 16.339 -1.971 1.00 0.00 O ATOM 664 CB LEU A 45 3.965 17.073 -4.805 1.00 0.00 C ATOM 665 CG LEU A 45 4.879 18.208 -4.279 1.00 0.00 C ATOM 666 CD1 LEU A 45 4.277 18.869 -3.027 1.00 0.00 C ATOM 667 CD2 LEU A 45 6.350 17.797 -4.076 1.00 0.00 C ATOM 0 H LEU A 45 1.875 15.340 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 45 4.914 15.267 -4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.239 16.898 -5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.945 17.457 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 45 4.914 18.954 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.940 19.662 -2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.303 19.292 -3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.162 18.122 -2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.919 18.650 -3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.404 16.984 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.770 17.465 -5.026 1.00 0.00 H new ATOM 679 N GLY A 46 4.496 14.718 -1.920 1.00 0.00 N ATOM 680 CA GLY A 46 4.417 14.465 -0.462 1.00 0.00 C ATOM 681 C GLY A 46 3.501 13.268 -0.153 1.00 0.00 C ATOM 682 O GLY A 46 2.284 13.442 -0.061 1.00 0.00 O ATOM 0 H GLY A 46 5.181 14.133 -2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.415 14.273 -0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.041 15.354 0.044 1.00 0.00 H new ATOM 686 N LEU A 47 4.092 12.066 -0.020 1.00 0.00 N ATOM 687 CA LEU A 47 3.327 10.792 0.087 1.00 0.00 C ATOM 688 C LEU A 47 4.054 9.757 0.993 1.00 0.00 C ATOM 689 O LEU A 47 3.532 9.434 2.064 1.00 0.00 O ATOM 690 CB LEU A 47 2.879 10.251 -1.308 1.00 0.00 C ATOM 691 CG LEU A 47 3.970 10.026 -2.407 1.00 0.00 C ATOM 692 CD1 LEU A 47 4.103 8.544 -2.808 1.00 0.00 C ATOM 693 CD2 LEU A 47 3.737 10.905 -3.653 1.00 0.00 C ATOM 0 H LEU A 47 5.104 11.942 0.017 1.00 0.00 H new ATOM 0 HA LEU A 47 2.391 11.003 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.370 9.301 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.141 10.944 -1.711 1.00 0.00 H new ATOM 0 HG LEU A 47 4.913 10.333 -1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.873 8.442 -3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.379 7.954 -1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.151 8.187 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.520 10.712 -4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.766 10.669 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.760 11.956 -3.366 1.00 0.00 H new ATOM 705 N ALA A 48 5.233 9.241 0.587 1.00 0.00 N ATOM 706 CA ALA A 48 5.952 8.172 1.326 1.00 0.00 C ATOM 707 C ALA A 48 6.773 8.721 2.513 1.00 0.00 C ATOM 708 O ALA A 48 7.447 9.751 2.468 1.00 0.00 O ATOM 709 CB ALA A 48 6.874 7.420 0.352 1.00 0.00 C ATOM 710 OXT ALA A 48 6.677 7.917 3.621 1.00 0.00 O ATOM 0 H ALA A 48 5.715 9.549 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 48 5.206 7.496 1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.405 6.633 0.888 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.277 6.977 -0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.594 8.116 -0.078 1.00 0.00 H new TER 717 ALA A 48