USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 24 SME H2 : A 24 SME N : A 23 PHE C :(H bumps) USER MOD NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -139:sc= 0.626 (180deg=0.1) USER MOD Single : A 15 ASN : amide:sc= -1.06 K(o=-1.1,f=-3.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -59:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.671 0.270 -0.976 1.00 1.91 N ATOM 2 CA PHE A 1 -7.852 0.569 0.227 1.00 1.58 C ATOM 3 C PHE A 1 -6.792 1.622 -0.081 1.00 1.22 C ATOM 4 O PHE A 1 -6.062 1.515 -1.065 1.00 1.22 O ATOM 5 CB PHE A 1 -7.183 -0.706 0.740 1.00 1.51 C ATOM 6 CG PHE A 1 -6.483 -1.488 -0.334 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.246 -1.084 -0.809 1.00 1.63 C ATOM 8 CD2 PHE A 1 -7.063 -2.627 -0.870 1.00 0.98 C ATOM 9 CE1 PHE A 1 -4.602 -1.800 -1.799 1.00 1.89 C ATOM 10 CE2 PHE A 1 -6.424 -3.346 -1.861 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.191 -2.933 -2.326 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.670 0.175 -0.701 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.573 1.044 -1.664 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.344 -0.618 -1.406 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.515 0.963 0.998 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.463 -0.443 1.515 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -7.937 -1.340 1.207 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.780 -0.199 -0.401 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -8.026 -2.956 -0.508 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -3.638 -1.474 -2.161 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -6.888 -4.230 -2.272 1.00 1.21 H new ATOM 0 HZ PHE A 1 -4.688 -3.494 -3.100 1.00 1.67 H new ATOM 23 N PHE A 2 -6.717 2.639 0.771 1.00 1.12 N ATOM 24 CA PHE A 2 -5.750 3.717 0.599 1.00 0.89 C ATOM 25 C PHE A 2 -4.444 3.397 1.322 1.00 0.68 C ATOM 26 O PHE A 2 -4.454 2.983 2.481 1.00 0.76 O ATOM 27 CB PHE A 2 -6.330 5.031 1.126 1.00 1.09 C ATOM 28 CG PHE A 2 -7.638 5.407 0.491 1.00 1.83 C ATOM 29 CD1 PHE A 2 -8.816 4.798 0.891 1.00 2.76 C ATOM 30 CD2 PHE A 2 -7.689 6.372 -0.503 1.00 2.03 C ATOM 31 CE1 PHE A 2 -10.022 5.142 0.309 1.00 3.82 C ATOM 32 CE2 PHE A 2 -8.891 6.720 -1.087 1.00 2.97 C ATOM 33 CZ PHE A 2 -10.059 6.105 -0.681 1.00 3.88 C ATOM 0 H PHE A 2 -7.316 2.739 1.590 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.538 3.819 -0.465 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.469 4.951 2.204 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.609 5.831 0.956 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -8.792 4.046 1.666 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -6.779 6.857 -0.824 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -10.934 4.659 0.628 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -8.918 7.473 -1.861 1.00 2.97 H new ATOM 0 HZ PHE A 2 -11.000 6.376 -1.137 1.00 3.88 H new ATOM 43 N CYS A 3 -3.323 3.590 0.634 1.00 0.57 N ATOM 44 CA CYS A 3 -2.015 3.323 1.222 1.00 0.57 C ATOM 45 C CYS A 3 -1.325 4.624 1.636 1.00 0.61 C ATOM 46 O CYS A 3 -1.121 5.514 0.811 1.00 0.99 O ATOM 47 CB CYS A 3 -1.131 2.558 0.233 1.00 0.93 C ATOM 48 SG CYS A 3 -0.655 3.514 -1.245 1.00 1.70 S ATOM 0 H CYS A 3 -3.294 3.929 -0.328 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.166 2.712 2.112 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.227 2.234 0.748 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.657 1.658 -0.085 1.00 0.93 H new ATOM 53 N PRO A 4 -0.960 4.756 2.925 1.00 0.70 N ATOM 54 CA PRO A 4 -0.291 5.953 3.432 1.00 1.04 C ATOM 55 C PRO A 4 1.209 5.940 3.154 1.00 1.10 C ATOM 56 O PRO A 4 1.854 6.988 3.124 1.00 1.34 O ATOM 57 CB PRO A 4 -0.558 5.880 4.932 1.00 1.45 C ATOM 58 CG PRO A 4 -0.624 4.421 5.230 1.00 1.44 C ATOM 59 CD PRO A 4 -1.173 3.755 3.991 1.00 0.96 C ATOM 0 HA PRO A 4 -0.656 6.864 2.959 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.235 6.365 5.500 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.490 6.381 5.194 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.363 4.030 5.475 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.266 4.229 6.090 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.651 2.823 3.774 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.229 3.510 4.104 1.00 0.96 H new ATOM 67 N PHE A 5 1.761 4.746 2.952 1.00 1.14 N ATOM 68 CA PHE A 5 3.185 4.599 2.677 1.00 1.43 C ATOM 69 C PHE A 5 3.425 3.503 1.642 1.00 1.59 C ATOM 70 O PHE A 5 4.157 3.699 0.672 1.00 1.55 O ATOM 71 CB PHE A 5 3.944 4.271 3.964 1.00 1.70 C ATOM 72 CG PHE A 5 3.507 5.094 5.144 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.904 6.416 5.271 1.00 2.16 C ATOM 74 CD2 PHE A 5 2.699 4.543 6.125 1.00 1.96 C ATOM 75 CE1 PHE A 5 3.500 7.173 6.354 1.00 2.54 C ATOM 76 CE2 PHE A 5 2.293 5.296 7.211 1.00 2.35 C ATOM 77 CZ PHE A 5 2.694 6.611 7.326 1.00 2.60 C ATOM 0 H PHE A 5 1.243 3.868 2.974 1.00 1.14 H new ATOM 0 HA PHE A 5 3.553 5.544 2.277 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.808 3.215 4.197 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.010 4.426 3.797 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.536 6.859 4.515 1.00 2.16 H new ATOM 0 HD2 PHE A 5 2.383 3.514 6.041 1.00 1.96 H new ATOM 0 HE1 PHE A 5 3.814 8.203 6.441 1.00 2.54 H new ATOM 0 HE2 PHE A 5 1.662 4.855 7.969 1.00 2.35 H new ATOM 0 HZ PHE A 5 2.379 7.200 8.174 1.00 2.60 H new ATOM 87 N GLY A 6 2.802 2.349 1.860 1.00 2.04 N ATOM 88 CA GLY A 6 2.957 1.235 0.943 1.00 2.45 C ATOM 89 C GLY A 6 2.054 0.070 1.296 1.00 2.10 C ATOM 90 O GLY A 6 0.840 0.138 1.106 1.00 1.85 O ATOM 0 H GLY A 6 2.192 2.166 2.657 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.737 1.569 -0.071 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.995 0.903 0.951 1.00 2.45 H new ATOM 94 N CYS A 7 2.646 -1.002 1.812 1.00 2.17 N ATOM 95 CA CYS A 7 1.886 -2.186 2.198 1.00 1.90 C ATOM 96 C CYS A 7 1.431 -2.095 3.657 1.00 1.77 C ATOM 97 O CYS A 7 0.923 -3.065 4.220 1.00 1.94 O ATOM 98 CB CYS A 7 2.732 -3.447 1.989 1.00 2.12 C ATOM 99 SG CYS A 7 1.850 -5.011 2.308 1.00 2.20 S ATOM 0 H CYS A 7 3.651 -1.075 1.973 1.00 2.17 H new ATOM 0 HA CYS A 7 0.999 -2.241 1.567 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.101 -3.456 0.964 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.604 -3.397 2.641 1.00 2.12 H new ATOM 104 N ALA A 8 1.612 -0.923 4.265 1.00 2.01 N ATOM 105 CA ALA A 8 1.220 -0.713 5.653 1.00 2.15 C ATOM 106 C ALA A 8 -0.289 -0.848 5.823 1.00 1.86 C ATOM 107 O ALA A 8 -1.061 -0.114 5.207 1.00 2.17 O ATOM 108 CB ALA A 8 1.687 0.652 6.131 1.00 2.55 C ATOM 0 H ALA A 8 2.028 -0.107 3.816 1.00 2.01 H new ATOM 0 HA ALA A 8 1.698 -1.482 6.261 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.388 0.796 7.169 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.773 0.712 6.055 1.00 2.55 H new ATOM 0 HB3 ALA A 8 1.236 1.428 5.512 1.00 2.55 H new ATOM 114 N LEU A 9 -0.702 -1.790 6.666 1.00 1.84 N ATOM 115 CA LEU A 9 -2.120 -2.021 6.917 1.00 1.78 C ATOM 116 C LEU A 9 -2.860 -2.350 5.624 1.00 1.36 C ATOM 117 O LEU A 9 -4.064 -2.123 5.513 1.00 1.51 O ATOM 118 CB LEU A 9 -2.749 -0.795 7.581 1.00 2.26 C ATOM 119 CG LEU A 9 -2.135 -0.399 8.925 1.00 2.99 C ATOM 120 CD1 LEU A 9 -2.834 0.828 9.490 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.211 -1.558 9.906 1.00 3.11 C ATOM 0 H LEU A 9 -0.076 -2.405 7.186 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.207 -2.875 7.589 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.667 0.051 6.898 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.812 -0.985 7.727 1.00 2.26 H new ATOM 0 HG LEU A 9 -1.085 -0.152 8.766 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -2.384 1.095 10.446 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -2.728 1.660 8.794 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.892 0.609 9.635 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -1.770 -1.259 10.857 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.254 -1.836 10.061 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -1.664 -2.411 9.504 1.00 3.11 H new ATOM 133 N VAL A 10 -2.132 -2.884 4.646 1.00 1.09 N ATOM 134 CA VAL A 10 -2.726 -3.242 3.364 1.00 0.95 C ATOM 135 C VAL A 10 -2.923 -4.751 3.254 1.00 0.86 C ATOM 136 O VAL A 10 -4.042 -5.247 3.380 1.00 1.06 O ATOM 137 CB VAL A 10 -1.862 -2.750 2.184 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.515 -3.099 0.854 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.622 -1.252 2.289 1.00 1.63 C ATOM 0 H VAL A 10 -1.133 -3.077 4.718 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.697 -2.750 3.314 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.898 -3.257 2.230 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.888 -2.743 0.036 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.630 -4.180 0.778 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.494 -2.624 0.794 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.011 -0.922 1.449 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.578 -0.728 2.271 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.105 -1.031 3.223 1.00 1.63 H new ATOM 149 N ASP A 11 -1.835 -5.479 3.019 1.00 0.96 N ATOM 150 CA ASP A 11 -1.907 -6.930 2.896 1.00 1.15 C ATOM 151 C ASP A 11 -0.610 -7.586 3.352 1.00 1.38 C ATOM 152 O ASP A 11 -0.220 -8.636 2.844 1.00 1.99 O ATOM 153 CB ASP A 11 -2.219 -7.328 1.452 1.00 1.49 C ATOM 154 CG ASP A 11 -2.455 -8.817 1.298 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.591 -9.268 1.555 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.503 -9.534 0.921 1.00 2.07 O ATOM 0 H ASP A 11 -0.898 -5.090 2.911 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.711 -7.281 3.542 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.102 -6.787 1.112 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.392 -7.026 0.809 1.00 1.49 H new ATOM 161 N CYS A 12 0.046 -6.962 4.322 1.00 1.17 N ATOM 162 CA CYS A 12 1.302 -7.483 4.857 1.00 1.51 C ATOM 163 C CYS A 12 1.859 -6.561 5.939 1.00 1.88 C ATOM 164 O CYS A 12 2.396 -7.021 6.947 1.00 2.20 O ATOM 165 CB CYS A 12 2.336 -7.665 3.736 1.00 1.32 C ATOM 166 SG CYS A 12 3.236 -6.147 3.264 1.00 1.76 S ATOM 0 H CYS A 12 -0.269 -6.094 4.756 1.00 1.17 H new ATOM 0 HA CYS A 12 1.096 -8.455 5.304 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.061 -8.417 4.049 1.00 1.32 H new ATOM 0 HB3 CYS A 12 1.829 -8.058 2.855 1.00 1.32 H new ATOM 171 N GLY A 13 1.728 -5.257 5.719 1.00 2.07 N ATOM 172 CA GLY A 13 2.230 -4.285 6.671 1.00 2.67 C ATOM 173 C GLY A 13 3.310 -3.405 6.071 1.00 2.12 C ATOM 174 O GLY A 13 3.673 -3.576 4.907 1.00 1.94 O ATOM 0 H GLY A 13 1.281 -4.855 4.895 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.407 -3.661 7.020 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.628 -4.804 7.543 1.00 2.67 H new ATOM 178 N PRO A 14 3.846 -2.446 6.844 1.00 2.13 N ATOM 179 CA PRO A 14 4.895 -1.541 6.365 1.00 2.09 C ATOM 180 C PRO A 14 6.248 -2.238 6.244 1.00 2.16 C ATOM 181 O PRO A 14 7.185 -1.929 6.981 1.00 2.62 O ATOM 182 CB PRO A 14 4.943 -0.461 7.447 1.00 2.47 C ATOM 183 CG PRO A 14 4.494 -1.156 8.685 1.00 2.68 C ATOM 184 CD PRO A 14 3.470 -2.167 8.244 1.00 2.57 C ATOM 0 HA PRO A 14 4.684 -1.157 5.367 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.949 -0.057 7.561 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.289 0.376 7.202 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.332 -1.642 9.186 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.064 -0.450 9.395 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.505 -3.068 8.857 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.457 -1.771 8.317 1.00 2.57 H new ATOM 192 N ASN A 15 6.343 -3.178 5.310 1.00 1.89 N ATOM 193 CA ASN A 15 7.583 -3.917 5.098 1.00 2.09 C ATOM 194 C ASN A 15 7.816 -4.192 3.614 1.00 1.59 C ATOM 195 O ASN A 15 8.889 -3.906 3.083 1.00 1.59 O ATOM 196 CB ASN A 15 7.551 -5.236 5.873 1.00 2.59 C ATOM 197 CG ASN A 15 8.860 -5.997 5.779 1.00 2.94 C ATOM 198 OD1 ASN A 15 9.579 -5.901 4.785 1.00 3.03 O ATOM 199 ND2 ASN A 15 9.175 -6.761 6.819 1.00 3.74 N ATOM 0 H ASN A 15 5.579 -3.446 4.689 1.00 1.89 H new ATOM 0 HA ASN A 15 8.406 -3.303 5.465 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.327 -5.033 6.920 1.00 2.59 H new ATOM 0 HB3 ASN A 15 6.744 -5.860 5.489 1.00 2.59 H new ATOM 0 HD21 ASN A 15 10.043 -7.297 6.814 1.00 3.74 H new ATOM 0 HD22 ASN A 15 8.549 -6.811 7.623 1.00 3.74 H new ATOM 206 N ARG A 16 6.807 -4.748 2.950 1.00 1.32 N ATOM 207 CA ARG A 16 6.912 -5.064 1.530 1.00 0.97 C ATOM 208 C ARG A 16 6.454 -3.887 0.669 1.00 1.13 C ATOM 209 O ARG A 16 5.390 -3.315 0.909 1.00 1.54 O ATOM 210 CB ARG A 16 6.078 -6.304 1.198 1.00 0.97 C ATOM 211 CG ARG A 16 6.407 -7.508 2.064 1.00 1.66 C ATOM 212 CD ARG A 16 5.510 -8.690 1.739 1.00 1.96 C ATOM 213 NE ARG A 16 5.799 -9.848 2.583 1.00 2.70 N ATOM 214 CZ ARG A 16 5.004 -10.910 2.682 1.00 3.42 C ATOM 215 NH1 ARG A 16 3.870 -10.967 1.995 1.00 3.70 N ATOM 216 NH2 ARG A 16 5.344 -11.919 3.473 1.00 4.27 N ATOM 0 H ARG A 16 5.910 -4.988 3.371 1.00 1.32 H new ATOM 0 HA ARG A 16 7.960 -5.266 1.309 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.021 -6.062 1.313 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.233 -6.566 0.151 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.450 -7.790 1.916 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.294 -7.243 3.115 1.00 1.66 H new ATOM 0 HD2 ARG A 16 4.467 -8.399 1.868 1.00 1.96 H new ATOM 0 HD3 ARG A 16 5.638 -8.964 0.692 1.00 1.96 H new ATOM 0 HE ARG A 16 6.661 -9.841 3.128 1.00 2.70 H new ATOM 0 HH11 ARG A 16 3.603 -10.193 1.386 1.00 3.70 H new ATOM 0 HH12 ARG A 16 3.265 -11.784 2.076 1.00 3.70 H new ATOM 0 HH21 ARG A 16 6.214 -11.880 4.004 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.736 -12.734 3.550 1.00 4.27 H new ATOM 230 N PRO A 17 7.252 -3.510 -0.347 1.00 1.34 N ATOM 231 CA PRO A 17 6.921 -2.402 -1.241 1.00 1.75 C ATOM 232 C PRO A 17 5.981 -2.822 -2.366 1.00 1.40 C ATOM 233 O PRO A 17 6.294 -3.724 -3.145 1.00 1.74 O ATOM 234 CB PRO A 17 8.283 -2.008 -1.802 1.00 2.56 C ATOM 235 CG PRO A 17 9.050 -3.285 -1.847 1.00 2.62 C ATOM 236 CD PRO A 17 8.545 -4.130 -0.702 1.00 1.72 C ATOM 0 HA PRO A 17 6.397 -1.596 -0.727 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.191 -1.565 -2.794 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.776 -1.271 -1.168 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.901 -3.794 -2.799 1.00 2.62 H new ATOM 0 HG3 PRO A 17 10.119 -3.099 -1.749 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.421 -5.172 -0.998 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.238 -4.118 0.139 1.00 1.72 H new ATOM 244 N CYS A 18 4.830 -2.165 -2.447 1.00 1.44 N ATOM 245 CA CYS A 18 3.846 -2.469 -3.480 1.00 1.36 C ATOM 246 C CYS A 18 3.961 -1.490 -4.643 1.00 1.33 C ATOM 247 O CYS A 18 4.718 -0.521 -4.581 1.00 2.27 O ATOM 248 CB CYS A 18 2.431 -2.423 -2.900 1.00 2.19 C ATOM 249 SG CYS A 18 2.134 -3.595 -1.532 1.00 2.85 S ATOM 0 H CYS A 18 4.555 -1.418 -1.810 1.00 1.44 H new ATOM 0 HA CYS A 18 4.046 -3.474 -3.850 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.230 -1.412 -2.545 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.718 -2.628 -3.698 1.00 2.19 H new ATOM 254 N ARG A 19 3.204 -1.751 -5.704 1.00 0.99 N ATOM 255 CA ARG A 19 3.221 -0.895 -6.884 1.00 1.62 C ATOM 256 C ARG A 19 2.028 0.054 -6.886 1.00 1.24 C ATOM 257 O ARG A 19 0.877 -0.380 -6.935 1.00 1.80 O ATOM 258 CB ARG A 19 3.215 -1.741 -8.160 1.00 2.73 C ATOM 259 CG ARG A 19 4.545 -2.419 -8.454 1.00 3.50 C ATOM 260 CD ARG A 19 4.905 -3.444 -7.390 1.00 4.02 C ATOM 261 NE ARG A 19 3.887 -4.485 -7.263 1.00 4.81 N ATOM 262 CZ ARG A 19 4.024 -5.564 -6.497 1.00 5.57 C ATOM 263 NH1 ARG A 19 5.130 -5.748 -5.788 1.00 5.63 N ATOM 264 NH2 ARG A 19 3.050 -6.464 -6.440 1.00 6.47 N ATOM 0 H ARG A 19 2.571 -2.548 -5.770 1.00 0.99 H new ATOM 0 HA ARG A 19 4.135 -0.302 -6.855 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.440 -2.503 -8.076 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.947 -1.106 -9.004 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.496 -2.907 -9.427 1.00 3.50 H new ATOM 0 HG3 ARG A 19 5.331 -1.666 -8.514 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.862 -3.902 -7.638 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.031 -2.942 -6.431 1.00 4.02 H new ATOM 0 HE ARG A 19 3.022 -4.378 -7.792 1.00 4.81 H new ATOM 0 HH11 ARG A 19 5.882 -5.060 -5.828 1.00 5.63 H new ATOM 0 HH12 ARG A 19 5.228 -6.578 -5.203 1.00 5.63 H new ATOM 0 HH21 ARG A 19 2.197 -6.328 -6.983 1.00 6.47 H new ATOM 0 HH22 ARG A 19 3.154 -7.292 -5.853 1.00 6.47 H new ATOM 278 N ASP A 20 2.312 1.352 -6.834 1.00 0.93 N ATOM 279 CA ASP A 20 1.264 2.365 -6.830 1.00 1.08 C ATOM 280 C ASP A 20 0.913 2.788 -8.253 1.00 0.84 C ATOM 281 O ASP A 20 1.795 2.975 -9.091 1.00 1.04 O ATOM 282 CB ASP A 20 1.709 3.582 -6.016 1.00 2.00 C ATOM 283 CG ASP A 20 0.650 4.667 -5.966 1.00 2.82 C ATOM 284 OD1 ASP A 20 -0.204 4.621 -5.057 1.00 3.46 O ATOM 285 OD2 ASP A 20 0.677 5.561 -6.837 1.00 3.19 O ATOM 0 H ASP A 20 3.260 1.726 -6.794 1.00 0.93 H new ATOM 0 HA ASP A 20 0.375 1.934 -6.370 1.00 1.08 H new ATOM 0 HB2 ASP A 20 1.950 3.267 -5.001 1.00 2.00 H new ATOM 0 HB3 ASP A 20 2.622 3.990 -6.449 1.00 2.00 H new ATOM 290 N THR A 21 -0.382 2.937 -8.519 1.00 0.99 N ATOM 291 CA THR A 21 -0.849 3.338 -9.841 1.00 1.20 C ATOM 292 C THR A 21 -1.461 4.734 -9.807 1.00 1.03 C ATOM 293 O THR A 21 -1.375 5.483 -10.781 1.00 1.48 O ATOM 294 CB THR A 21 -1.890 2.343 -10.392 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.350 1.016 -10.386 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.302 2.717 -11.809 1.00 2.19 C ATOM 0 H THR A 21 -1.125 2.786 -7.837 1.00 0.99 H new ATOM 0 HA THR A 21 0.021 3.343 -10.498 1.00 1.20 H new ATOM 0 HB THR A 21 -2.770 2.383 -9.751 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.018 0.390 -10.736 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.037 2.000 -12.175 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.738 3.716 -11.809 1.00 2.19 H new ATOM 0 HG23 THR A 21 -1.426 2.703 -12.458 1.00 2.19 H new ATOM 304 N GLY A 22 -2.079 5.078 -8.682 1.00 0.81 N ATOM 305 CA GLY A 22 -2.696 6.385 -8.545 1.00 0.92 C ATOM 306 C GLY A 22 -2.494 6.980 -7.166 1.00 0.88 C ATOM 307 O GLY A 22 -1.420 6.854 -6.579 1.00 1.14 O ATOM 0 H GLY A 22 -2.164 4.476 -7.863 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.280 7.060 -9.293 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.764 6.302 -8.749 1.00 0.92 H new ATOM 311 N PHE A 23 -3.529 7.632 -6.648 1.00 1.07 N ATOM 312 CA PHE A 23 -3.459 8.253 -5.323 1.00 1.36 C ATOM 313 C PHE A 23 -3.899 7.275 -4.239 1.00 1.25 C ATOM 314 O PHE A 23 -5.082 6.952 -4.123 1.00 1.95 O ATOM 315 CB PHE A 23 -4.330 9.512 -5.279 1.00 1.93 C ATOM 316 CG PHE A 23 -5.522 9.422 -6.177 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.686 8.809 -5.748 1.00 2.69 C ATOM 318 CD2 PHE A 23 -5.464 9.918 -7.469 1.00 2.21 C ATOM 319 CE1 PHE A 23 -7.773 8.699 -6.588 1.00 3.30 C ATOM 320 CE2 PHE A 23 -6.545 9.805 -8.315 1.00 2.67 C ATOM 321 CZ PHE A 23 -7.700 9.196 -7.874 1.00 3.20 C ATOM 0 H PHE A 23 -4.426 7.746 -7.121 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.422 8.532 -5.134 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.664 9.682 -4.255 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.729 10.375 -5.566 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.743 8.413 -4.745 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -4.561 10.398 -7.817 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -8.680 8.225 -6.241 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -6.488 10.193 -9.321 1.00 2.67 H new ATOM 0 HZ PHE A 23 -8.549 9.107 -8.535 1.00 3.20 H new HETATM 331 N SME A 24 -2.940 6.808 -3.446 1.00 0.96 N HETATM 332 CA SME A 24 -3.227 5.868 -2.369 1.00 1.11 C HETATM 333 CB SME A 24 -4.205 6.489 -1.370 1.00 1.40 C HETATM 334 CG SME A 24 -3.675 7.747 -0.702 1.00 2.37 C HETATM 335 S SME A 24 -4.851 8.462 0.466 1.00 2.88 S HETATM 336 OE SME A 24 -6.028 8.874 -0.219 1.00 3.85 O HETATM 337 CE SME A 24 -3.955 9.845 1.159 1.00 3.50 C HETATM 338 C SME A 24 -3.800 4.565 -2.920 1.00 0.98 C HETATM 339 O SME A 24 -4.974 4.253 -2.715 1.00 1.11 O HETATM 0 HG3 SME A 24 -2.747 7.513 -0.180 1.00 2.37 H new HETATM 0 HG2 SME A 24 -3.433 8.485 -1.466 1.00 2.37 H new HETATM 0 HE3 SME A 24 -4.583 10.356 1.889 1.00 3.50 H new HETATM 0 HE2 SME A 24 -3.050 9.484 1.648 1.00 3.50 H new HETATM 0 HE1 SME A 24 -3.685 10.539 0.363 1.00 3.50 H new HETATM 0 HB3 SME A 24 -5.136 6.726 -1.885 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.444 5.753 -0.602 1.00 1.40 H new HETATM 0 HA SME A 24 -2.291 5.643 -1.858 1.00 1.11 H new ATOM 349 N SER A 25 -2.962 3.809 -3.620 1.00 0.83 N ATOM 350 CA SER A 25 -3.378 2.540 -4.204 1.00 0.83 C ATOM 351 C SER A 25 -2.194 1.585 -4.284 1.00 0.74 C ATOM 352 O SER A 25 -1.766 1.195 -5.371 1.00 1.06 O ATOM 353 CB SER A 25 -3.976 2.761 -5.594 1.00 0.96 C ATOM 354 OG SER A 25 -4.387 1.535 -6.175 1.00 1.72 O ATOM 0 H SER A 25 -1.988 4.054 -3.797 1.00 0.83 H new ATOM 0 HA SER A 25 -4.143 2.098 -3.565 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.828 3.437 -5.523 1.00 0.96 H new ATOM 0 HB3 SER A 25 -3.240 3.243 -6.237 1.00 0.96 H new ATOM 0 HG SER A 25 -3.618 0.932 -6.245 1.00 1.72 H new ATOM 360 N CYS A 26 -1.671 1.213 -3.124 1.00 0.57 N ATOM 361 CA CYS A 26 -0.525 0.318 -3.050 1.00 0.56 C ATOM 362 C CYS A 26 -0.972 -1.128 -2.853 1.00 0.52 C ATOM 363 O CYS A 26 -1.458 -1.497 -1.784 1.00 0.76 O ATOM 364 CB CYS A 26 0.389 0.746 -1.903 1.00 0.82 C ATOM 365 SG CYS A 26 0.926 2.484 -1.993 1.00 1.98 S ATOM 0 H CYS A 26 -2.024 1.519 -2.217 1.00 0.57 H new ATOM 0 HA CYS A 26 0.022 0.378 -3.991 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.131 0.585 -0.958 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.270 0.104 -1.895 1.00 0.82 H new ATOM 370 N ASP A 27 -0.797 -1.942 -3.890 1.00 0.57 N ATOM 371 CA ASP A 27 -1.186 -3.347 -3.832 1.00 0.82 C ATOM 372 C ASP A 27 -0.050 -4.250 -4.304 1.00 1.04 C ATOM 373 O ASP A 27 0.442 -4.112 -5.424 1.00 1.17 O ATOM 374 CB ASP A 27 -2.431 -3.585 -4.688 1.00 1.01 C ATOM 375 CG ASP A 27 -2.896 -5.029 -4.648 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.669 -5.378 -3.733 1.00 2.01 O ATOM 377 OD2 ASP A 27 -2.485 -5.808 -5.534 1.00 1.82 O ATOM 0 H ASP A 27 -0.389 -1.653 -4.779 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.411 -3.593 -2.794 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -3.236 -2.938 -4.341 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.218 -3.304 -5.719 1.00 1.01 H new ATOM 382 N CYS A 28 0.361 -5.174 -3.441 1.00 1.41 N ATOM 383 CA CYS A 28 1.435 -6.104 -3.771 1.00 1.76 C ATOM 384 C CYS A 28 0.879 -7.366 -4.421 1.00 2.29 C ATOM 385 O CYS A 28 0.573 -8.326 -3.682 1.00 2.84 O ATOM 386 CB CYS A 28 2.228 -6.470 -2.515 1.00 2.09 C ATOM 387 SG CYS A 28 3.359 -5.163 -1.938 1.00 2.38 S ATOM 388 OXT CYS A 28 0.753 -7.385 -5.663 1.00 2.62 O ATOM 0 H CYS A 28 -0.033 -5.299 -2.509 1.00 1.41 H new ATOM 0 HA CYS A 28 2.101 -5.613 -4.481 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.528 -6.709 -1.714 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.805 -7.373 -2.714 1.00 2.09 H new TER 393 CYS A 28