USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 PHE N :NH3+ -137:sc= 0.617 (180deg=0.106) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -61:sc= 0.174 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.584 0.897 -0.789 1.00 1.91 N ATOM 2 CA PHE A 1 -7.691 1.102 0.380 1.00 1.58 C ATOM 3 C PHE A 1 -6.578 2.091 0.053 1.00 1.22 C ATOM 4 O PHE A 1 -5.899 1.964 -0.966 1.00 1.22 O ATOM 5 CB PHE A 1 -7.087 -0.231 0.823 1.00 1.51 C ATOM 6 CG PHE A 1 -6.491 -1.023 -0.305 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.250 -0.689 -0.824 1.00 1.63 C ATOM 8 CD2 PHE A 1 -7.173 -2.100 -0.847 1.00 0.98 C ATOM 9 CE1 PHE A 1 -4.702 -1.416 -1.864 1.00 1.89 C ATOM 10 CE2 PHE A 1 -6.630 -2.830 -1.887 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.392 -2.488 -2.396 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.575 0.893 -0.473 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.442 1.667 -1.473 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.361 -0.013 -1.241 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.289 1.514 1.193 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.316 -0.041 1.570 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -7.860 -0.828 1.307 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.706 0.148 -0.412 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -8.141 -2.372 -0.452 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -3.734 -1.146 -2.261 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -7.173 -3.667 -2.301 1.00 1.21 H new ATOM 0 HZ PHE A 1 -4.965 -3.057 -3.208 1.00 1.67 H new ATOM 23 N PHE A 2 -6.398 3.077 0.924 1.00 1.12 N ATOM 24 CA PHE A 2 -5.369 4.092 0.735 1.00 0.89 C ATOM 25 C PHE A 2 -4.058 3.670 1.391 1.00 0.68 C ATOM 26 O PHE A 2 -4.042 3.241 2.545 1.00 0.76 O ATOM 27 CB PHE A 2 -5.835 5.428 1.312 1.00 1.09 C ATOM 28 CG PHE A 2 -7.162 5.885 0.775 1.00 1.83 C ATOM 29 CD1 PHE A 2 -8.342 5.351 1.266 1.00 2.76 C ATOM 30 CD2 PHE A 2 -7.229 6.847 -0.220 1.00 2.03 C ATOM 31 CE1 PHE A 2 -9.565 5.768 0.774 1.00 3.82 C ATOM 32 CE2 PHE A 2 -8.448 7.268 -0.715 1.00 2.97 C ATOM 33 CZ PHE A 2 -9.618 6.727 -0.218 1.00 3.88 C ATOM 0 H PHE A 2 -6.954 3.195 1.771 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.196 4.205 -0.335 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.901 5.342 2.397 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.084 6.189 1.098 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -8.306 4.601 2.042 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -6.318 7.273 -0.613 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -10.478 5.344 1.165 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -8.486 8.019 -1.490 1.00 2.97 H new ATOM 0 HZ PHE A 2 -10.572 7.053 -0.605 1.00 3.88 H new ATOM 43 N CYS A 3 -2.960 3.792 0.651 1.00 0.57 N ATOM 44 CA CYS A 3 -1.646 3.423 1.170 1.00 0.57 C ATOM 45 C CYS A 3 -0.813 4.663 1.493 1.00 0.61 C ATOM 46 O CYS A 3 -0.625 5.529 0.638 1.00 0.99 O ATOM 47 CB CYS A 3 -0.902 2.553 0.156 1.00 0.93 C ATOM 48 SG CYS A 3 -0.415 3.428 -1.367 1.00 1.70 S ATOM 0 H CYS A 3 -2.953 4.142 -0.307 1.00 0.57 H new ATOM 0 HA CYS A 3 -1.796 2.858 2.090 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.008 2.147 0.630 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.534 1.706 -0.112 1.00 0.93 H new ATOM 53 N PRO A 4 -0.302 4.769 2.734 1.00 0.70 N ATOM 54 CA PRO A 4 0.520 5.903 3.150 1.00 1.04 C ATOM 55 C PRO A 4 1.980 5.732 2.739 1.00 1.10 C ATOM 56 O PRO A 4 2.714 6.710 2.597 1.00 1.34 O ATOM 57 CB PRO A 4 0.384 5.876 4.669 1.00 1.45 C ATOM 58 CG PRO A 4 0.222 4.432 5.002 1.00 1.44 C ATOM 59 CD PRO A 4 -0.492 3.800 3.832 1.00 0.96 C ATOM 0 HA PRO A 4 0.205 6.841 2.693 1.00 1.04 H new ATOM 0 HB2 PRO A 4 1.264 6.299 5.154 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -0.475 6.459 5.001 1.00 1.45 H new ATOM 0 HG2 PRO A 4 1.191 3.961 5.166 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -0.352 4.308 5.920 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.068 2.827 3.584 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -1.549 3.642 4.047 1.00 0.96 H new ATOM 67 N PHE A 5 2.392 4.481 2.551 1.00 1.14 N ATOM 68 CA PHE A 5 3.763 4.176 2.155 1.00 1.43 C ATOM 69 C PHE A 5 3.805 2.899 1.321 1.00 1.59 C ATOM 70 O PHE A 5 4.335 2.885 0.210 1.00 1.55 O ATOM 71 CB PHE A 5 4.653 4.015 3.391 1.00 1.70 C ATOM 72 CG PHE A 5 4.315 4.965 4.505 1.00 1.84 C ATOM 73 CD1 PHE A 5 4.736 6.284 4.463 1.00 1.96 C ATOM 74 CD2 PHE A 5 3.572 4.537 5.593 1.00 2.16 C ATOM 75 CE1 PHE A 5 4.421 7.158 5.486 1.00 2.35 C ATOM 76 CE2 PHE A 5 3.254 5.405 6.618 1.00 2.54 C ATOM 77 CZ PHE A 5 3.680 6.719 6.565 1.00 2.60 C ATOM 0 H PHE A 5 1.795 3.662 2.667 1.00 1.14 H new ATOM 0 HA PHE A 5 4.137 5.005 1.554 1.00 1.43 H new ATOM 0 HB2 PHE A 5 4.568 2.992 3.759 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.693 4.164 3.101 1.00 1.70 H new ATOM 0 HD1 PHE A 5 5.317 6.633 3.622 1.00 1.96 H new ATOM 0 HD2 PHE A 5 3.237 3.511 5.640 1.00 2.16 H new ATOM 0 HE1 PHE A 5 4.754 8.184 5.441 1.00 2.35 H new ATOM 0 HE2 PHE A 5 2.673 5.058 7.460 1.00 2.54 H new ATOM 0 HZ PHE A 5 3.434 7.401 7.366 1.00 2.60 H new ATOM 87 N GLY A 6 3.240 1.827 1.869 1.00 2.04 N ATOM 88 CA GLY A 6 3.213 0.556 1.171 1.00 2.45 C ATOM 89 C GLY A 6 1.949 -0.229 1.465 1.00 2.10 C ATOM 90 O GLY A 6 0.853 0.331 1.468 1.00 1.85 O ATOM 0 H GLY A 6 2.799 1.818 2.789 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.290 0.730 0.098 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.082 -0.035 1.461 1.00 2.45 H new ATOM 94 N CYS A 7 2.096 -1.527 1.710 1.00 2.17 N ATOM 95 CA CYS A 7 0.951 -2.379 2.010 1.00 1.90 C ATOM 96 C CYS A 7 0.672 -2.429 3.514 1.00 1.77 C ATOM 97 O CYS A 7 0.010 -3.342 4.000 1.00 1.94 O ATOM 98 CB CYS A 7 1.182 -3.790 1.464 1.00 2.12 C ATOM 99 SG CYS A 7 2.664 -4.634 2.114 1.00 2.20 S ATOM 0 H CYS A 7 2.994 -2.011 1.707 1.00 2.17 H new ATOM 0 HA CYS A 7 0.076 -1.949 1.522 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.307 -4.399 1.690 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.260 -3.735 0.378 1.00 2.12 H new ATOM 104 N ALA A 8 1.164 -1.428 4.241 1.00 2.01 N ATOM 105 CA ALA A 8 0.980 -1.358 5.689 1.00 2.15 C ATOM 106 C ALA A 8 -0.473 -1.599 6.097 1.00 1.86 C ATOM 107 O ALA A 8 -0.762 -2.501 6.882 1.00 2.17 O ATOM 108 CB ALA A 8 1.451 -0.007 6.207 1.00 2.55 C ATOM 0 H ALA A 8 1.696 -0.651 3.849 1.00 2.01 H new ATOM 0 HA ALA A 8 1.579 -2.152 6.135 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.311 0.038 7.287 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.507 0.124 5.973 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.873 0.786 5.733 1.00 2.55 H new ATOM 114 N LEU A 9 -1.384 -0.791 5.561 1.00 1.84 N ATOM 115 CA LEU A 9 -2.801 -0.915 5.891 1.00 1.78 C ATOM 116 C LEU A 9 -3.531 -1.853 4.930 1.00 1.36 C ATOM 117 O LEU A 9 -4.755 -1.797 4.814 1.00 1.51 O ATOM 118 CB LEU A 9 -3.471 0.461 5.877 1.00 2.26 C ATOM 119 CG LEU A 9 -3.030 1.413 6.991 1.00 2.99 C ATOM 120 CD1 LEU A 9 -1.547 1.726 6.877 1.00 3.77 C ATOM 121 CD2 LEU A 9 -3.851 2.694 6.951 1.00 3.11 C ATOM 0 H LEU A 9 -1.168 -0.046 4.899 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.865 -1.344 6.891 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.271 0.935 4.916 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.550 0.322 5.946 1.00 2.26 H new ATOM 0 HG LEU A 9 -3.201 0.922 7.949 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -1.256 2.404 7.679 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -0.973 0.803 6.956 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -1.347 2.196 5.914 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -3.525 3.360 7.750 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.711 3.186 5.988 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -4.906 2.455 7.086 1.00 3.11 H new ATOM 133 N VAL A 10 -2.785 -2.712 4.245 1.00 1.09 N ATOM 134 CA VAL A 10 -3.382 -3.652 3.305 1.00 0.95 C ATOM 135 C VAL A 10 -2.945 -5.085 3.603 1.00 0.86 C ATOM 136 O VAL A 10 -3.733 -5.897 4.089 1.00 1.06 O ATOM 137 CB VAL A 10 -3.013 -3.296 1.851 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.866 -4.086 0.872 1.00 1.65 C ATOM 139 CG2 VAL A 10 -3.160 -1.800 1.617 1.00 1.63 C ATOM 0 H VAL A 10 -1.770 -2.777 4.323 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.463 -3.580 3.424 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.971 -3.566 1.682 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -3.590 -3.820 -0.148 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.703 -5.153 1.026 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.918 -3.853 1.036 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.896 -1.565 0.586 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -4.192 -1.502 1.804 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.498 -1.259 2.293 1.00 1.63 H new ATOM 149 N ASP A 11 -1.685 -5.387 3.309 1.00 0.96 N ATOM 150 CA ASP A 11 -1.133 -6.717 3.543 1.00 1.15 C ATOM 151 C ASP A 11 0.365 -6.621 3.827 1.00 1.38 C ATOM 152 O ASP A 11 0.880 -5.534 4.071 1.00 1.99 O ATOM 153 CB ASP A 11 -1.387 -7.616 2.329 1.00 1.49 C ATOM 154 CG ASP A 11 -2.847 -7.631 1.916 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.692 -8.046 2.737 1.00 2.07 O ATOM 156 OD2 ASP A 11 -3.143 -7.234 0.770 1.00 2.90 O ATOM 0 H ASP A 11 -1.023 -4.724 2.906 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.626 -7.155 4.410 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -0.779 -7.272 1.492 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.067 -8.632 2.559 1.00 1.49 H new ATOM 161 N CYS A 12 1.057 -7.762 3.811 1.00 1.17 N ATOM 162 CA CYS A 12 2.506 -7.806 4.051 1.00 1.51 C ATOM 163 C CYS A 12 2.953 -6.801 5.114 1.00 1.88 C ATOM 164 O CYS A 12 4.074 -6.292 5.061 1.00 2.20 O ATOM 165 CB CYS A 12 3.285 -7.565 2.747 1.00 1.32 C ATOM 166 SG CYS A 12 2.417 -6.554 1.496 1.00 1.76 S ATOM 0 H CYS A 12 0.637 -8.674 3.634 1.00 1.17 H new ATOM 0 HA CYS A 12 2.728 -8.805 4.426 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.230 -7.079 2.992 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.529 -8.531 2.305 1.00 1.32 H new ATOM 171 N GLY A 13 2.081 -6.524 6.080 1.00 2.07 N ATOM 172 CA GLY A 13 2.412 -5.578 7.134 1.00 2.67 C ATOM 173 C GLY A 13 3.016 -4.289 6.601 1.00 2.12 C ATOM 174 O GLY A 13 3.083 -4.087 5.388 1.00 1.94 O ATOM 0 H GLY A 13 1.151 -6.937 6.152 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.511 -5.344 7.702 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.114 -6.043 7.826 1.00 2.67 H new ATOM 178 N PRO A 14 3.459 -3.387 7.494 1.00 2.13 N ATOM 179 CA PRO A 14 4.064 -2.117 7.104 1.00 2.09 C ATOM 180 C PRO A 14 5.576 -2.225 6.915 1.00 2.16 C ATOM 181 O PRO A 14 6.347 -1.639 7.674 1.00 2.62 O ATOM 182 CB PRO A 14 3.740 -1.230 8.300 1.00 2.47 C ATOM 183 CG PRO A 14 3.784 -2.156 9.471 1.00 2.68 C ATOM 184 CD PRO A 14 3.388 -3.523 8.960 1.00 2.57 C ATOM 0 HA PRO A 14 3.691 -1.748 6.149 1.00 2.09 H new ATOM 0 HB2 PRO A 14 4.465 -0.423 8.404 1.00 2.47 H new ATOM 0 HB3 PRO A 14 2.759 -0.766 8.197 1.00 2.47 H new ATOM 0 HG2 PRO A 14 4.782 -2.180 9.908 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.102 -1.823 10.253 1.00 2.68 H new ATOM 0 HD2 PRO A 14 4.065 -4.297 9.323 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.385 -3.797 9.288 1.00 2.57 H new ATOM 192 N ASN A 15 5.996 -2.978 5.901 1.00 1.89 N ATOM 193 CA ASN A 15 7.419 -3.157 5.632 1.00 2.09 C ATOM 194 C ASN A 15 7.691 -3.380 4.145 1.00 1.59 C ATOM 195 O ASN A 15 8.643 -2.830 3.593 1.00 1.59 O ATOM 196 CB ASN A 15 7.965 -4.334 6.441 1.00 2.59 C ATOM 197 CG ASN A 15 9.459 -4.519 6.259 1.00 2.94 C ATOM 198 OD1 ASN A 15 10.192 -3.558 6.023 1.00 3.03 O ATOM 199 ND2 ASN A 15 9.919 -5.759 6.367 1.00 3.74 N ATOM 0 H ASN A 15 5.376 -3.470 5.257 1.00 1.89 H new ATOM 0 HA ASN A 15 7.927 -2.241 5.932 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.747 -4.177 7.497 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.450 -5.247 6.142 1.00 2.59 H new ATOM 0 HD21 ASN A 15 10.915 -5.945 6.254 1.00 3.74 H new ATOM 0 HD22 ASN A 15 9.276 -6.526 6.563 1.00 3.74 H new ATOM 206 N ARG A 16 6.854 -4.188 3.500 1.00 1.32 N ATOM 207 CA ARG A 16 7.026 -4.483 2.080 1.00 0.97 C ATOM 208 C ARG A 16 6.276 -3.475 1.210 1.00 1.13 C ATOM 209 O ARG A 16 5.105 -3.187 1.452 1.00 1.54 O ATOM 210 CB ARG A 16 6.538 -5.900 1.774 1.00 0.97 C ATOM 211 CG ARG A 16 7.210 -6.970 2.619 1.00 1.66 C ATOM 212 CD ARG A 16 6.699 -8.359 2.272 1.00 1.96 C ATOM 213 NE ARG A 16 7.305 -9.390 3.112 1.00 2.70 N ATOM 214 CZ ARG A 16 7.167 -10.696 2.899 1.00 3.42 C ATOM 215 NH1 ARG A 16 6.451 -11.137 1.872 1.00 3.70 N ATOM 216 NH2 ARG A 16 7.750 -11.565 3.714 1.00 4.27 N ATOM 0 H ARG A 16 6.054 -4.648 3.935 1.00 1.32 H new ATOM 0 HA ARG A 16 8.088 -4.409 1.848 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.461 -5.947 1.933 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.714 -6.117 0.720 1.00 0.97 H new ATOM 0 HG2 ARG A 16 8.289 -6.930 2.467 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.029 -6.768 3.675 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.616 -8.387 2.389 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.912 -8.573 1.225 1.00 1.96 H new ATOM 0 HE ARG A 16 7.867 -9.091 3.909 1.00 2.70 H new ATOM 0 HH11 ARG A 16 6.003 -10.473 1.240 1.00 3.70 H new ATOM 0 HH12 ARG A 16 6.349 -12.140 1.714 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.304 -11.232 4.503 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.645 -12.566 3.551 1.00 4.27 H new ATOM 230 N PRO A 17 6.948 -2.924 0.179 1.00 1.34 N ATOM 231 CA PRO A 17 6.344 -1.950 -0.727 1.00 1.75 C ATOM 232 C PRO A 17 5.584 -2.612 -1.873 1.00 1.40 C ATOM 233 O PRO A 17 5.821 -3.773 -2.200 1.00 1.74 O ATOM 234 CB PRO A 17 7.559 -1.196 -1.258 1.00 2.56 C ATOM 235 CG PRO A 17 8.646 -2.217 -1.288 1.00 2.62 C ATOM 236 CD PRO A 17 8.353 -3.198 -0.178 1.00 1.72 C ATOM 0 HA PRO A 17 5.605 -1.321 -0.230 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.370 -0.787 -2.251 1.00 2.56 H new ATOM 0 HB3 PRO A 17 7.819 -0.357 -0.612 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.675 -2.723 -2.253 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.620 -1.749 -1.144 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.487 -4.228 -0.510 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.018 -3.048 0.673 1.00 1.72 H new ATOM 244 N CYS A 18 4.673 -1.858 -2.481 1.00 1.44 N ATOM 245 CA CYS A 18 3.872 -2.361 -3.592 1.00 1.36 C ATOM 246 C CYS A 18 3.863 -1.369 -4.748 1.00 1.33 C ATOM 247 O CYS A 18 4.426 -0.278 -4.652 1.00 2.27 O ATOM 248 CB CYS A 18 2.440 -2.634 -3.133 1.00 2.19 C ATOM 249 SG CYS A 18 2.272 -4.056 -2.005 1.00 2.85 S ATOM 0 H CYS A 18 4.471 -0.893 -2.222 1.00 1.44 H new ATOM 0 HA CYS A 18 4.321 -3.292 -3.937 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.054 -1.744 -2.636 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.816 -2.805 -4.010 1.00 2.19 H new ATOM 254 N ARG A 19 3.217 -1.759 -5.841 1.00 0.99 N ATOM 255 CA ARG A 19 3.131 -0.910 -7.024 1.00 1.62 C ATOM 256 C ARG A 19 1.899 -0.013 -6.963 1.00 1.24 C ATOM 257 O ARG A 19 0.771 -0.496 -6.860 1.00 1.80 O ATOM 258 CB ARG A 19 3.083 -1.766 -8.293 1.00 2.73 C ATOM 259 CG ARG A 19 4.435 -2.322 -8.718 1.00 3.50 C ATOM 260 CD ARG A 19 5.048 -3.204 -7.642 1.00 4.02 C ATOM 261 NE ARG A 19 5.696 -2.423 -6.593 1.00 4.81 N ATOM 262 CZ ARG A 19 6.439 -2.954 -5.624 1.00 5.57 C ATOM 263 NH1 ARG A 19 6.632 -4.266 -5.571 1.00 5.63 N ATOM 264 NH2 ARG A 19 6.990 -2.171 -4.707 1.00 6.47 N ATOM 0 H ARG A 19 2.745 -2.658 -5.933 1.00 0.99 H new ATOM 0 HA ARG A 19 4.020 -0.280 -7.050 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.395 -2.596 -8.133 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.676 -1.167 -9.108 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.319 -2.897 -9.636 1.00 3.50 H new ATOM 0 HG3 ARG A 19 5.113 -1.498 -8.942 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.272 -3.829 -7.201 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.777 -3.875 -8.096 1.00 4.02 H new ATOM 0 HE ARG A 19 5.572 -1.411 -6.603 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.210 -4.872 -6.275 1.00 5.63 H new ATOM 0 HH12 ARG A 19 7.202 -4.668 -4.827 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.845 -1.162 -4.744 1.00 6.47 H new ATOM 0 HH22 ARG A 19 7.559 -2.578 -3.965 1.00 6.47 H new ATOM 278 N ASP A 20 2.123 1.295 -7.028 1.00 0.93 N ATOM 279 CA ASP A 20 1.033 2.262 -6.982 1.00 1.08 C ATOM 280 C ASP A 20 0.604 2.662 -8.391 1.00 0.84 C ATOM 281 O ASP A 20 1.431 2.756 -9.299 1.00 1.04 O ATOM 282 CB ASP A 20 1.457 3.502 -6.194 1.00 2.00 C ATOM 283 CG ASP A 20 2.657 4.195 -6.809 1.00 2.82 C ATOM 284 OD1 ASP A 20 3.798 3.848 -6.438 1.00 3.19 O ATOM 285 OD2 ASP A 20 2.457 5.085 -7.663 1.00 3.46 O ATOM 0 H ASP A 20 3.051 1.710 -7.113 1.00 0.93 H new ATOM 0 HA ASP A 20 0.185 1.795 -6.481 1.00 1.08 H new ATOM 0 HB2 ASP A 20 0.622 4.201 -6.146 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.692 3.215 -5.169 1.00 2.00 H new ATOM 290 N THR A 21 -0.692 2.896 -8.565 1.00 0.99 N ATOM 291 CA THR A 21 -1.231 3.284 -9.864 1.00 1.20 C ATOM 292 C THR A 21 -1.844 4.679 -9.811 1.00 1.03 C ATOM 293 O THR A 21 -1.716 5.460 -10.754 1.00 1.48 O ATOM 294 CB THR A 21 -2.297 2.283 -10.349 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.754 0.958 -10.363 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.789 2.645 -11.743 1.00 2.19 C ATOM 0 H THR A 21 -1.389 2.824 -7.824 1.00 0.99 H new ATOM 0 HA THR A 21 -0.397 3.285 -10.566 1.00 1.20 H new ATOM 0 HB THR A 21 -3.141 2.326 -9.660 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.438 0.327 -10.671 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.541 1.923 -12.062 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.228 3.643 -11.726 1.00 2.19 H new ATOM 0 HG23 THR A 21 -1.951 2.629 -12.440 1.00 2.19 H new ATOM 304 N GLY A 22 -2.511 4.987 -8.703 1.00 0.81 N ATOM 305 CA GLY A 22 -3.133 6.289 -8.549 1.00 0.92 C ATOM 306 C GLY A 22 -2.793 6.942 -7.224 1.00 0.88 C ATOM 307 O GLY A 22 -1.655 6.868 -6.763 1.00 1.14 O ATOM 0 H GLY A 22 -2.632 4.358 -7.909 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.813 6.939 -9.363 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -4.215 6.183 -8.631 1.00 0.92 H new ATOM 311 N PHE A 23 -3.783 7.583 -6.611 1.00 1.07 N ATOM 312 CA PHE A 23 -3.581 8.252 -5.325 1.00 1.36 C ATOM 313 C PHE A 23 -3.864 7.300 -4.167 1.00 1.25 C ATOM 314 O PHE A 23 -5.018 6.992 -3.873 1.00 1.95 O ATOM 315 CB PHE A 23 -4.484 9.485 -5.219 1.00 1.93 C ATOM 316 CG PHE A 23 -5.781 9.312 -5.947 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.848 8.670 -5.344 1.00 2.69 C ATOM 318 CD2 PHE A 23 -5.915 9.760 -7.249 1.00 2.21 C ATOM 319 CE1 PHE A 23 -8.030 8.484 -6.027 1.00 3.30 C ATOM 320 CE2 PHE A 23 -7.093 9.569 -7.939 1.00 2.67 C ATOM 321 CZ PHE A 23 -8.150 8.932 -7.327 1.00 3.20 C ATOM 0 H PHE A 23 -4.731 7.655 -6.980 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.539 8.567 -5.267 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.686 9.694 -4.168 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.959 10.351 -5.621 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.754 8.312 -4.330 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -5.089 10.264 -7.729 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -8.861 7.989 -5.546 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -7.187 9.918 -8.957 1.00 2.67 H new ATOM 0 HZ PHE A 23 -9.074 8.783 -7.865 1.00 3.20 H new ATOM 349 N SER A 25 -2.888 3.812 -3.588 1.00 0.83 N ATOM 350 CA SER A 25 -3.404 2.543 -4.082 1.00 0.83 C ATOM 351 C SER A 25 -2.260 1.555 -4.261 1.00 0.74 C ATOM 352 O SER A 25 -1.943 1.145 -5.378 1.00 1.06 O ATOM 353 CB SER A 25 -4.142 2.744 -5.407 1.00 0.96 C ATOM 354 OG SER A 25 -4.652 1.516 -5.899 1.00 1.72 O ATOM 0 HA SER A 25 -4.109 2.143 -3.353 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.960 3.451 -5.268 1.00 0.96 H new ATOM 0 HB3 SER A 25 -3.465 3.180 -6.141 1.00 0.96 H new ATOM 0 HG SER A 25 -3.912 0.893 -6.054 1.00 1.72 H new ATOM 360 N CYS A 26 -1.643 1.179 -3.150 1.00 0.57 N ATOM 361 CA CYS A 26 -0.513 0.262 -3.172 1.00 0.56 C ATOM 362 C CYS A 26 -0.970 -1.189 -3.057 1.00 0.52 C ATOM 363 O CYS A 26 -1.566 -1.587 -2.058 1.00 0.76 O ATOM 364 CB CYS A 26 0.445 0.605 -2.034 1.00 0.82 C ATOM 365 SG CYS A 26 1.103 2.301 -2.105 1.00 1.98 S ATOM 0 H CYS A 26 -1.908 1.497 -2.218 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.000 0.372 -4.128 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.071 0.466 -1.084 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.278 -0.098 -2.050 1.00 0.82 H new ATOM 370 N ASP A 27 -0.677 -1.973 -4.091 1.00 0.57 N ATOM 371 CA ASP A 27 -1.051 -3.383 -4.113 1.00 0.82 C ATOM 372 C ASP A 27 0.027 -4.216 -4.800 1.00 1.04 C ATOM 373 O ASP A 27 0.425 -3.923 -5.927 1.00 1.17 O ATOM 374 CB ASP A 27 -2.389 -3.567 -4.831 1.00 1.01 C ATOM 375 CG ASP A 27 -2.347 -3.080 -6.266 1.00 1.35 C ATOM 376 OD1 ASP A 27 -2.642 -1.888 -6.497 1.00 2.01 O ATOM 377 OD2 ASP A 27 -2.019 -3.889 -7.159 1.00 1.82 O ATOM 0 H ASP A 27 -0.182 -1.655 -4.924 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.151 -3.725 -3.083 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.664 -4.622 -4.816 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -3.166 -3.027 -4.290 1.00 1.01 H new ATOM 382 N CYS A 28 0.494 -5.254 -4.115 1.00 1.41 N ATOM 383 CA CYS A 28 1.529 -6.123 -4.660 1.00 1.76 C ATOM 384 C CYS A 28 0.912 -7.276 -5.448 1.00 2.29 C ATOM 385 O CYS A 28 0.640 -8.330 -4.836 1.00 2.84 O ATOM 386 CB CYS A 28 2.408 -6.677 -3.537 1.00 2.09 C ATOM 387 SG CYS A 28 3.524 -5.453 -2.780 1.00 2.38 S ATOM 388 OXT CYS A 28 0.705 -7.112 -6.668 1.00 2.62 O ATOM 0 H CYS A 28 0.172 -5.513 -3.182 1.00 1.41 H new ATOM 0 HA CYS A 28 2.145 -5.529 -5.335 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.765 -7.093 -2.761 1.00 2.09 H new ATOM 0 HB3 CYS A 28 3.005 -7.499 -3.932 1.00 2.09 H new