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+ -137:sc= 0.903 (180deg=-0.00455) USER MOD Single : A 15 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.16) 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 180:sc=-0.00893 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.882 0.873 -0.904 1.00 1.91 N ATOM 2 CA PHE A 1 -8.118 1.246 0.315 1.00 1.58 C ATOM 3 C PHE A 1 -6.936 2.143 -0.036 1.00 1.22 C ATOM 4 O PHE A 1 -6.182 1.859 -0.967 1.00 1.22 O ATOM 5 CB PHE A 1 -7.623 -0.013 1.031 1.00 1.51 C ATOM 6 CG PHE A 1 -6.814 -0.924 0.153 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.431 -1.918 -0.588 1.00 0.98 C ATOM 8 CD2 PHE A 1 -5.438 -0.786 0.071 1.00 1.63 C ATOM 9 CE1 PHE A 1 -6.689 -2.759 -1.398 1.00 1.21 C ATOM 10 CE2 PHE A 1 -4.692 -1.623 -0.736 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.318 -2.611 -1.471 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.901 0.943 -0.710 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.632 1.518 -1.681 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.648 -0.103 -1.175 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.784 1.798 0.978 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.019 0.281 1.890 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.481 -0.562 1.418 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.503 -2.038 -0.533 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -4.943 -0.016 0.644 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -7.181 -3.530 -1.972 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -3.620 -1.505 -0.792 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.736 -3.267 -2.102 1.00 1.67 H new ATOM 23 N PHE A 2 -6.782 3.226 0.717 1.00 1.12 N ATOM 24 CA PHE A 2 -5.695 4.172 0.490 1.00 0.89 C ATOM 25 C PHE A 2 -4.442 3.760 1.258 1.00 0.68 C ATOM 26 O PHE A 2 -4.514 3.398 2.432 1.00 0.76 O ATOM 27 CB PHE A 2 -6.126 5.578 0.911 1.00 1.09 C ATOM 28 CG PHE A 2 -6.579 5.664 2.340 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.666 5.889 3.358 1.00 2.03 C ATOM 30 CD2 PHE A 2 -7.918 5.519 2.666 1.00 2.76 C ATOM 31 CE1 PHE A 2 -6.080 5.968 4.674 1.00 2.97 C ATOM 32 CE2 PHE A 2 -8.338 5.597 3.981 1.00 3.82 C ATOM 33 CZ PHE A 2 -7.417 5.823 4.985 1.00 3.88 C ATOM 0 H PHE A 2 -7.398 3.472 1.492 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.460 4.171 -0.574 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.293 6.265 0.760 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -6.935 5.911 0.261 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.619 6.004 3.120 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -8.642 5.343 1.884 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -5.358 6.143 5.458 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -9.384 5.481 4.223 1.00 3.82 H new ATOM 0 HZ PHE A 2 -7.743 5.886 6.013 1.00 3.88 H new ATOM 43 N CYS A 3 -3.294 3.820 0.588 1.00 0.57 N ATOM 44 CA CYS A 3 -2.027 3.454 1.212 1.00 0.57 C ATOM 45 C CYS A 3 -1.267 4.698 1.674 1.00 0.61 C ATOM 46 O CYS A 3 -1.059 5.628 0.895 1.00 0.99 O ATOM 47 CB CYS A 3 -1.163 2.652 0.238 1.00 0.93 C ATOM 48 SG CYS A 3 -0.588 3.599 -1.210 1.00 1.70 S ATOM 0 H CYS A 3 -3.216 4.118 -0.384 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.248 2.837 2.083 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.295 2.266 0.773 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.732 1.790 -0.109 1.00 0.93 H new ATOM 53 N PRO A 4 -0.839 4.732 2.951 1.00 0.70 N ATOM 54 CA PRO A 4 -0.099 5.865 3.501 1.00 1.04 C ATOM 55 C PRO A 4 1.398 5.769 3.225 1.00 1.10 C ATOM 56 O PRO A 4 2.112 6.771 3.262 1.00 1.34 O ATOM 57 CB PRO A 4 -0.380 5.749 4.995 1.00 1.45 C ATOM 58 CG PRO A 4 -0.516 4.284 5.240 1.00 1.44 C ATOM 59 CD PRO A 4 -1.045 3.675 3.961 1.00 0.96 C ATOM 0 HA PRO A 4 -0.401 6.816 3.062 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.431 6.176 5.585 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.290 6.283 5.270 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.445 3.846 5.508 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.196 4.092 6.070 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.507 2.764 3.700 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.098 3.409 4.051 1.00 0.96 H new ATOM 67 N PHE A 5 1.868 4.554 2.951 1.00 1.14 N ATOM 68 CA PHE A 5 3.282 4.327 2.668 1.00 1.43 C ATOM 69 C PHE A 5 3.452 3.229 1.623 1.00 1.59 C ATOM 70 O PHE A 5 4.202 3.385 0.660 1.00 1.55 O ATOM 71 CB PHE A 5 4.025 3.943 3.950 1.00 1.70 C ATOM 72 CG PHE A 5 3.633 4.769 5.142 1.00 1.84 C ATOM 73 CD1 PHE A 5 4.081 6.073 5.277 1.00 2.16 C ATOM 74 CD2 PHE A 5 2.814 4.240 6.126 1.00 1.96 C ATOM 75 CE1 PHE A 5 3.719 6.834 6.373 1.00 2.54 C ATOM 76 CE2 PHE A 5 2.448 4.995 7.223 1.00 2.35 C ATOM 77 CZ PHE A 5 2.901 6.294 7.348 1.00 2.60 C ATOM 0 H PHE A 5 1.291 3.713 2.919 1.00 1.14 H new ATOM 0 HA PHE A 5 3.704 5.252 2.275 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.836 2.892 4.169 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.097 4.046 3.784 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.720 6.500 4.518 1.00 2.16 H new ATOM 0 HD2 PHE A 5 2.457 3.225 6.034 1.00 1.96 H new ATOM 0 HE1 PHE A 5 4.075 7.849 6.467 1.00 2.54 H new ATOM 0 HE2 PHE A 5 1.808 4.570 7.982 1.00 2.35 H new ATOM 0 HZ PHE A 5 2.617 6.886 8.205 1.00 2.60 H new ATOM 87 N GLY A 6 2.749 2.120 1.824 1.00 2.04 N ATOM 88 CA GLY A 6 2.831 1.007 0.896 1.00 2.45 C ATOM 89 C GLY A 6 1.986 -0.172 1.336 1.00 2.10 C ATOM 90 O GLY A 6 0.762 -0.156 1.194 1.00 1.85 O ATOM 0 H GLY A 6 2.122 1.972 2.615 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.506 1.335 -0.091 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.870 0.691 0.801 1.00 2.45 H new ATOM 94 N CYS A 7 2.639 -1.199 1.873 1.00 2.17 N ATOM 95 CA CYS A 7 1.939 -2.390 2.343 1.00 1.90 C ATOM 96 C CYS A 7 1.545 -2.250 3.815 1.00 1.77 C ATOM 97 O CYS A 7 1.176 -3.229 4.463 1.00 1.94 O ATOM 98 CB CYS A 7 2.822 -3.627 2.145 1.00 2.12 C ATOM 99 SG CYS A 7 2.008 -5.213 2.538 1.00 2.20 S ATOM 0 H CYS A 7 3.651 -1.230 1.993 1.00 2.17 H new ATOM 0 HA CYS A 7 1.026 -2.505 1.759 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.160 -3.654 1.109 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.711 -3.526 2.768 1.00 2.12 H new ATOM 104 N ALA A 8 1.615 -1.026 4.339 1.00 2.01 N ATOM 105 CA ALA A 8 1.268 -0.763 5.732 1.00 2.15 C ATOM 106 C ALA A 8 -0.107 -1.327 6.078 1.00 1.86 C ATOM 107 O ALA A 8 -0.254 -2.095 7.027 1.00 2.17 O ATOM 108 CB ALA A 8 1.310 0.731 6.012 1.00 2.55 C ATOM 0 H ALA A 8 1.910 -0.201 3.817 1.00 2.01 H new ATOM 0 HA ALA A 8 2.004 -1.264 6.361 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.049 0.913 7.055 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.313 1.110 5.817 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.597 1.243 5.365 1.00 2.55 H new ATOM 114 N LEU A 9 -1.111 -0.936 5.303 1.00 1.84 N ATOM 115 CA LEU A 9 -2.473 -1.404 5.526 1.00 1.78 C ATOM 116 C LEU A 9 -2.987 -2.164 4.309 1.00 1.36 C ATOM 117 O LEU A 9 -4.170 -2.099 3.978 1.00 1.51 O ATOM 118 CB LEU A 9 -3.398 -0.223 5.832 1.00 2.26 C ATOM 119 CG LEU A 9 -3.015 0.595 7.066 1.00 2.99 C ATOM 120 CD1 LEU A 9 -3.991 1.743 7.269 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.970 -0.293 8.301 1.00 3.11 C ATOM 0 H LEU A 9 -1.008 -0.296 4.515 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.465 -2.080 6.381 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.415 0.439 4.967 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.412 -0.600 5.965 1.00 2.26 H new ATOM 0 HG LEU A 9 -2.021 1.014 6.907 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -3.703 2.314 8.152 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.974 2.394 6.395 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -4.997 1.346 7.407 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -2.696 0.306 9.170 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.951 -0.740 8.463 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -2.231 -1.081 8.156 1.00 3.11 H new ATOM 133 N VAL A 10 -2.088 -2.887 3.647 1.00 1.09 N ATOM 134 CA VAL A 10 -2.455 -3.654 2.465 1.00 0.95 C ATOM 135 C VAL A 10 -2.647 -5.136 2.797 1.00 0.86 C ATOM 136 O VAL A 10 -3.765 -5.571 3.076 1.00 1.06 O ATOM 137 CB VAL A 10 -1.406 -3.496 1.341 1.00 1.26 C ATOM 138 CG1 VAL A 10 -1.786 -4.326 0.124 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.255 -2.030 0.964 1.00 1.63 C ATOM 0 H VAL A 10 -1.105 -2.957 3.909 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.405 -3.254 2.110 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.448 -3.861 1.711 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.033 -4.198 -0.653 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -1.843 -5.378 0.404 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -2.755 -3.998 -0.252 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.513 -1.933 0.171 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.212 -1.644 0.614 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -0.931 -1.462 1.836 1.00 1.63 H new ATOM 149 N ASP A 11 -1.564 -5.912 2.769 1.00 0.96 N ATOM 150 CA ASP A 11 -1.651 -7.338 3.063 1.00 1.15 C ATOM 151 C ASP A 11 -0.355 -7.872 3.670 1.00 1.38 C ATOM 152 O ASP A 11 0.079 -8.977 3.343 1.00 1.99 O ATOM 153 CB ASP A 11 -1.988 -8.116 1.789 1.00 1.49 C ATOM 154 CG ASP A 11 -2.246 -9.586 2.057 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.379 -9.926 2.457 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.315 -10.396 1.867 1.00 2.07 O ATOM 0 H ASP A 11 -0.625 -5.579 2.548 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.445 -7.476 3.797 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.868 -7.676 1.320 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.166 -8.018 1.079 1.00 1.49 H new ATOM 161 N CYS A 12 0.259 -7.095 4.557 1.00 1.17 N ATOM 162 CA CYS A 12 1.503 -7.522 5.194 1.00 1.51 C ATOM 163 C CYS A 12 1.984 -6.507 6.228 1.00 1.88 C ATOM 164 O CYS A 12 2.495 -6.877 7.285 1.00 2.20 O ATOM 165 CB CYS A 12 2.592 -7.751 4.136 1.00 1.32 C ATOM 166 SG CYS A 12 3.435 -6.234 3.561 1.00 1.76 S ATOM 0 H CYS A 12 -0.078 -6.178 4.849 1.00 1.17 H new ATOM 0 HA CYS A 12 1.302 -8.459 5.713 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.339 -8.432 4.545 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.144 -8.249 3.276 1.00 1.32 H new ATOM 171 N GLY A 13 1.818 -5.229 5.914 1.00 2.07 N ATOM 172 CA GLY A 13 2.255 -4.179 6.814 1.00 2.67 C ATOM 173 C GLY A 13 3.344 -3.321 6.196 1.00 2.12 C ATOM 174 O GLY A 13 3.679 -3.495 5.025 1.00 1.94 O ATOM 0 H GLY A 13 1.387 -4.900 5.050 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.405 -3.551 7.079 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.624 -4.623 7.739 1.00 2.67 H new ATOM 178 N PRO A 14 3.919 -2.379 6.961 1.00 2.13 N ATOM 179 CA PRO A 14 4.978 -1.500 6.463 1.00 2.09 C ATOM 180 C PRO A 14 6.317 -2.221 6.336 1.00 2.16 C ATOM 181 O PRO A 14 7.273 -1.908 7.045 1.00 2.62 O ATOM 182 CB PRO A 14 5.053 -0.408 7.529 1.00 2.47 C ATOM 183 CG PRO A 14 4.612 -1.080 8.783 1.00 2.68 C ATOM 184 CD PRO A 14 3.580 -2.096 8.370 1.00 2.57 C ATOM 0 HA PRO A 14 4.765 -1.124 5.462 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.065 -0.015 7.624 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.406 0.434 7.281 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.452 -1.560 9.285 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.191 -0.360 9.484 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.634 -2.995 8.984 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.568 -1.703 8.468 1.00 2.57 H new ATOM 192 N ASN A 15 6.379 -3.187 5.424 1.00 1.89 N ATOM 193 CA ASN A 15 7.600 -3.954 5.205 1.00 2.09 C ATOM 194 C ASN A 15 7.836 -4.202 3.717 1.00 1.59 C ATOM 195 O ASN A 15 8.895 -3.872 3.185 1.00 1.59 O ATOM 196 CB ASN A 15 7.530 -5.289 5.948 1.00 2.59 C ATOM 197 CG ASN A 15 7.363 -5.110 7.445 1.00 2.94 C ATOM 198 OD1 ASN A 15 8.343 -5.022 8.185 1.00 3.03 O ATOM 199 ND2 ASN A 15 6.116 -5.055 7.898 1.00 3.74 N ATOM 0 H ASN A 15 5.598 -3.457 4.825 1.00 1.89 H new ATOM 0 HA ASN A 15 8.435 -3.370 5.593 1.00 2.09 H new ATOM 0 HB2 ASN A 15 6.697 -5.874 5.560 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.438 -5.859 5.752 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.941 -4.935 8.896 1.00 3.74 H new ATOM 0 HD22 ASN A 15 5.334 -5.132 7.248 1.00 3.74 H new ATOM 206 N ARG A 16 6.843 -4.785 3.052 1.00 1.32 N ATOM 207 CA ARG A 16 6.949 -5.077 1.626 1.00 0.97 C ATOM 208 C ARG A 16 6.441 -3.902 0.788 1.00 1.13 C ATOM 209 O ARG A 16 5.338 -3.407 1.011 1.00 1.54 O ATOM 210 CB ARG A 16 6.157 -6.341 1.282 1.00 0.97 C ATOM 211 CG ARG A 16 6.618 -7.573 2.044 1.00 1.66 C ATOM 212 CD ARG A 16 5.804 -8.800 1.663 1.00 1.96 C ATOM 213 NE ARG A 16 6.243 -9.993 2.385 1.00 2.70 N ATOM 214 CZ ARG A 16 5.674 -11.189 2.253 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.646 -11.357 1.430 1.00 3.70 N ATOM 216 NH2 ARG A 16 6.135 -12.222 2.946 1.00 4.27 N ATOM 0 H ARG A 16 5.958 -5.064 3.476 1.00 1.32 H new ATOM 0 HA ARG A 16 8.001 -5.239 1.392 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.102 -6.167 1.493 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.241 -6.533 0.212 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.673 -7.756 1.838 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.529 -7.394 3.116 1.00 1.66 H new ATOM 0 HD2 ARG A 16 4.750 -8.616 1.873 1.00 1.96 H new ATOM 0 HD3 ARG A 16 5.889 -8.973 0.590 1.00 1.96 H new ATOM 0 HE ARG A 16 7.031 -9.904 3.027 1.00 2.70 H new ATOM 0 HH11 ARG A 16 4.287 -10.567 0.894 1.00 3.70 H new ATOM 0 HH12 ARG A 16 4.215 -12.276 1.334 1.00 3.70 H new ATOM 0 HH21 ARG A 16 6.925 -12.099 3.579 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.699 -13.139 2.845 1.00 4.27 H new ATOM 230 N PRO A 17 7.244 -3.441 -0.191 1.00 1.34 N ATOM 231 CA PRO A 17 6.865 -2.325 -1.057 1.00 1.75 C ATOM 232 C PRO A 17 5.951 -2.759 -2.199 1.00 1.40 C ATOM 233 O PRO A 17 6.262 -3.695 -2.934 1.00 1.74 O ATOM 234 CB PRO A 17 8.209 -1.849 -1.599 1.00 2.56 C ATOM 235 CG PRO A 17 9.045 -3.082 -1.658 1.00 2.62 C ATOM 236 CD PRO A 17 8.583 -3.965 -0.525 1.00 1.72 C ATOM 0 HA PRO A 17 6.301 -1.559 -0.524 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.101 -1.395 -2.584 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.656 -1.097 -0.948 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.926 -3.586 -2.617 1.00 2.62 H new ATOM 0 HG3 PRO A 17 10.103 -2.839 -1.555 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.539 -5.012 -0.826 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.259 -3.907 0.328 1.00 1.72 H new ATOM 244 N CYS A 18 4.823 -2.070 -2.342 1.00 1.44 N ATOM 245 CA CYS A 18 3.864 -2.384 -3.397 1.00 1.36 C ATOM 246 C CYS A 18 3.945 -1.359 -4.524 1.00 1.33 C ATOM 247 O CYS A 18 4.638 -0.349 -4.408 1.00 2.27 O ATOM 248 CB CYS A 18 2.444 -2.427 -2.828 1.00 2.19 C ATOM 249 SG CYS A 18 2.208 -3.637 -1.485 1.00 2.85 S ATOM 0 H CYS A 18 4.550 -1.292 -1.742 1.00 1.44 H new ATOM 0 HA CYS A 18 4.113 -3.364 -3.803 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.184 -1.436 -2.457 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.749 -2.658 -3.635 1.00 2.19 H new ATOM 254 N ARG A 19 3.232 -1.628 -5.613 1.00 0.99 N ATOM 255 CA ARG A 19 3.225 -0.730 -6.762 1.00 1.62 C ATOM 256 C ARG A 19 1.989 0.163 -6.752 1.00 1.24 C ATOM 257 O ARG A 19 0.864 -0.317 -6.625 1.00 1.80 O ATOM 258 CB ARG A 19 3.277 -1.533 -8.063 1.00 2.73 C ATOM 259 CG ARG A 19 4.519 -2.400 -8.194 1.00 3.50 C ATOM 260 CD ARG A 19 5.788 -1.567 -8.125 1.00 4.02 C ATOM 261 NE ARG A 19 5.837 -0.556 -9.179 1.00 4.81 N ATOM 262 CZ ARG A 19 6.725 0.435 -9.215 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.636 0.555 -8.258 1.00 5.63 N ATOM 264 NH2 ARG A 19 6.700 1.310 -10.211 1.00 6.47 N ATOM 0 H ARG A 19 2.652 -2.460 -5.724 1.00 0.99 H new ATOM 0 HA ARG A 19 4.108 -0.095 -6.698 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.393 -2.168 -8.124 1.00 2.73 H new ATOM 0 HB3 ARG A 19 3.234 -0.845 -8.907 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.529 -3.146 -7.400 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.488 -2.941 -9.140 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.849 -1.080 -7.152 1.00 4.02 H new ATOM 0 HD3 ARG A 19 6.656 -2.221 -8.209 1.00 4.02 H new ATOM 0 HE ARG A 19 5.150 -0.613 -9.931 1.00 4.81 H new ATOM 0 HH11 ARG A 19 7.659 -0.114 -7.489 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.314 1.317 -8.292 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.001 1.223 -10.949 1.00 6.47 H new ATOM 0 HH22 ARG A 19 7.380 2.070 -10.240 1.00 6.47 H new ATOM 278 N ASP A 20 2.209 1.467 -6.890 1.00 0.93 N ATOM 279 CA ASP A 20 1.115 2.432 -6.900 1.00 1.08 C ATOM 280 C ASP A 20 0.745 2.816 -8.330 1.00 0.84 C ATOM 281 O ASP A 20 1.613 2.944 -9.193 1.00 1.04 O ATOM 282 CB ASP A 20 1.505 3.682 -6.106 1.00 2.00 C ATOM 283 CG ASP A 20 0.394 4.712 -6.065 1.00 2.82 C ATOM 284 OD1 ASP A 20 -0.439 4.651 -5.137 1.00 3.46 O ATOM 285 OD2 ASP A 20 0.358 5.582 -6.961 1.00 3.19 O ATOM 0 H ASP A 20 3.136 1.880 -6.997 1.00 0.93 H new ATOM 0 HA ASP A 20 0.247 1.969 -6.431 1.00 1.08 H new ATOM 0 HB2 ASP A 20 1.768 3.395 -5.088 1.00 2.00 H new ATOM 0 HB3 ASP A 20 2.394 4.129 -6.551 1.00 2.00 H new ATOM 290 N THR A 21 -0.549 2.998 -8.573 1.00 0.99 N ATOM 291 CA THR A 21 -1.032 3.364 -9.899 1.00 1.20 C ATOM 292 C THR A 21 -1.671 4.748 -9.895 1.00 1.03 C ATOM 293 O THR A 21 -1.554 5.499 -10.864 1.00 1.48 O ATOM 294 CB THR A 21 -2.057 2.341 -10.425 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.517 2.731 -11.725 1.00 2.48 O ATOM 296 CG2 THR A 21 -3.242 2.227 -9.476 1.00 2.19 C ATOM 0 H THR A 21 -1.281 2.898 -7.870 1.00 0.99 H new ATOM 0 HA THR A 21 -0.163 3.372 -10.557 1.00 1.20 H new ATOM 0 HB THR A 21 -1.567 1.369 -10.490 1.00 1.78 H new ATOM 0 HG1 THR A 21 -3.167 2.075 -12.053 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.953 1.499 -9.867 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.893 1.902 -8.496 1.00 2.19 H new ATOM 0 HG23 THR A 21 -3.730 3.198 -9.385 1.00 2.19 H new ATOM 304 N GLY A 22 -2.347 5.082 -8.800 1.00 0.81 N ATOM 305 CA GLY A 22 -2.994 6.378 -8.696 1.00 0.92 C ATOM 306 C GLY A 22 -2.765 7.037 -7.349 1.00 0.88 C ATOM 307 O GLY A 22 -1.652 7.024 -6.825 1.00 1.14 O ATOM 0 H GLY A 22 -2.458 4.480 -7.984 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.620 7.031 -9.484 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -4.065 6.260 -8.861 1.00 0.92 H new ATOM 311 N PHE A 23 -3.823 7.615 -6.789 1.00 1.07 N ATOM 312 CA PHE A 23 -3.731 8.285 -5.491 1.00 1.36 C ATOM 313 C PHE A 23 -4.021 7.311 -4.353 1.00 1.25 C ATOM 314 O PHE A 23 -5.173 6.951 -4.109 1.00 1.95 O ATOM 315 CB PHE A 23 -4.706 9.465 -5.432 1.00 1.93 C ATOM 316 CG PHE A 23 -5.944 9.229 -6.241 1.00 2.13 C ATOM 317 CD1 PHE A 23 -7.014 8.531 -5.710 1.00 2.21 C ATOM 318 CD2 PHE A 23 -6.017 9.678 -7.548 1.00 2.69 C ATOM 319 CE1 PHE A 23 -8.135 8.282 -6.472 1.00 2.67 C ATOM 320 CE2 PHE A 23 -7.139 9.439 -8.311 1.00 3.30 C ATOM 321 CZ PHE A 23 -8.197 8.738 -7.774 1.00 3.20 C ATOM 0 H PHE A 23 -4.752 7.635 -7.210 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.713 8.658 -5.374 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.984 9.650 -4.395 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -4.206 10.363 -5.793 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.970 8.178 -4.690 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -5.186 10.221 -7.974 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.963 7.731 -6.052 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -7.189 9.800 -9.328 1.00 3.30 H new ATOM 0 HZ PHE A 23 -9.075 8.545 -8.372 1.00 3.20 H new HETATM 331 N SME A 24 -2.969 6.890 -3.660 1.00 0.96 N HETATM 332 CA SME A 24 -3.110 5.957 -2.549 1.00 1.11 C HETATM 333 CB SME A 24 -3.972 6.569 -1.443 1.00 1.40 C HETATM 334 CG SME A 24 -3.246 7.603 -0.593 1.00 2.37 C HETATM 335 S SME A 24 -2.675 9.027 -1.545 1.00 2.88 S HETATM 336 OE SME A 24 -1.623 8.638 -2.421 1.00 3.85 O HETATM 337 CE SME A 24 -2.117 10.166 -0.287 1.00 3.50 C HETATM 338 C SME A 24 -3.724 4.642 -3.019 1.00 0.98 C HETATM 339 O SME A 24 -4.904 4.378 -2.789 1.00 1.11 O HETATM 0 HG3 SME A 24 -3.912 7.946 0.199 1.00 2.37 H new HETATM 0 HG2 SME A 24 -2.391 7.131 -0.108 1.00 2.37 H new HETATM 0 HE3 SME A 24 -1.745 11.076 -0.759 1.00 3.50 H new HETATM 0 HE2 SME A 24 -2.948 10.413 0.374 1.00 3.50 H new HETATM 0 HE1 SME A 24 -1.317 9.705 0.292 1.00 3.50 H new HETATM 0 HB3 SME A 24 -4.848 7.035 -1.895 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.334 5.771 -0.795 1.00 1.40 H new HETATM 0 HA SME A 24 -2.116 5.753 -2.152 1.00 1.11 H new ATOM 349 N SER A 25 -2.914 3.823 -3.678 1.00 0.83 N ATOM 350 CA SER A 25 -3.370 2.536 -4.187 1.00 0.83 C ATOM 351 C SER A 25 -2.213 1.546 -4.224 1.00 0.74 C ATOM 352 O SER A 25 -1.831 1.055 -5.287 1.00 1.06 O ATOM 353 CB SER A 25 -3.973 2.698 -5.584 1.00 0.96 C ATOM 354 OG SER A 25 -5.077 3.586 -5.565 1.00 1.72 O ATOM 0 H SER A 25 -1.934 4.028 -3.873 1.00 0.83 H new ATOM 0 HA SER A 25 -4.141 2.151 -3.519 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.213 3.073 -6.270 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.291 1.726 -5.961 1.00 0.96 H new ATOM 0 HG SER A 25 -5.442 3.673 -6.470 1.00 1.72 H new ATOM 360 N CYS A 26 -1.662 1.259 -3.054 1.00 0.57 N ATOM 361 CA CYS A 26 -0.536 0.343 -2.942 1.00 0.56 C ATOM 362 C CYS A 26 -1.015 -1.087 -2.716 1.00 0.52 C ATOM 363 O CYS A 26 -1.598 -1.401 -1.679 1.00 0.76 O ATOM 364 CB CYS A 26 0.375 0.779 -1.796 1.00 0.82 C ATOM 365 SG CYS A 26 0.962 2.499 -1.925 1.00 1.98 S ATOM 0 H CYS A 26 -1.977 1.649 -2.166 1.00 0.57 H new ATOM 0 HA CYS A 26 0.023 0.369 -3.877 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.161 0.659 -0.854 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.238 0.114 -1.759 1.00 0.82 H new ATOM 370 N ASP A 27 -0.764 -1.952 -3.695 1.00 0.57 N ATOM 371 CA ASP A 27 -1.172 -3.349 -3.601 1.00 0.82 C ATOM 372 C ASP A 27 -0.087 -4.272 -4.147 1.00 1.04 C ATOM 373 O ASP A 27 0.321 -4.151 -5.303 1.00 1.17 O ATOM 374 CB ASP A 27 -2.479 -3.572 -4.364 1.00 1.01 C ATOM 375 CG ASP A 27 -2.355 -3.229 -5.836 1.00 1.35 C ATOM 376 OD1 ASP A 27 -2.004 -4.128 -6.628 1.00 2.01 O ATOM 377 OD2 ASP A 27 -2.611 -2.060 -6.196 1.00 1.82 O ATOM 0 H ASP A 27 -0.281 -1.710 -4.560 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.328 -3.586 -2.549 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.784 -4.613 -4.261 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -3.266 -2.964 -3.917 1.00 1.01 H new ATOM 382 N CYS A 28 0.377 -5.193 -3.308 1.00 1.41 N ATOM 383 CA CYS A 28 1.413 -6.138 -3.705 1.00 1.76 C ATOM 384 C CYS A 28 0.797 -7.402 -4.298 1.00 2.29 C ATOM 385 O CYS A 28 0.529 -8.347 -3.526 1.00 2.84 O ATOM 386 CB CYS A 28 2.293 -6.500 -2.507 1.00 2.09 C ATOM 387 SG CYS A 28 3.433 -5.177 -1.987 1.00 2.38 S ATOM 388 OXT CYS A 28 0.587 -7.435 -5.529 1.00 2.62 O ATOM 0 H CYS A 28 0.051 -5.304 -2.348 1.00 1.41 H new ATOM 0 HA CYS A 28 2.030 -5.662 -4.467 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.651 -6.762 -1.666 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.874 -7.388 -2.753 1.00 2.09 H new TER 393 CYS A 28