USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 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+ -140:sc= 0.466 (180deg=0.0456) USER MOD Single : A 15 ASN : amide:sc= -0.553 X(o=-0.55,f=-0.71) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl 174:sc= -2.24! (180deg=-2.43!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.002 -0.083 -0.249 1.00 1.91 N ATOM 2 CA PHE A 1 -8.024 0.276 0.811 1.00 1.58 C ATOM 3 C PHE A 1 -7.017 1.300 0.297 1.00 1.22 C ATOM 4 O PHE A 1 -6.457 1.145 -0.789 1.00 1.22 O ATOM 5 CB PHE A 1 -7.292 -0.975 1.298 1.00 1.51 C ATOM 6 CG PHE A 1 -6.570 -1.709 0.206 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.320 -1.291 -0.218 1.00 0.98 C ATOM 8 CD2 PHE A 1 -7.141 -2.818 -0.397 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.653 -1.963 -1.223 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.480 -3.496 -1.403 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.233 -3.068 -1.817 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.950 -0.170 0.169 1.00 1.91 H new ATOM 0 H2 PHE A 1 -9.012 0.659 -0.978 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.729 -0.989 -0.680 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.571 0.718 1.644 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.576 -0.690 2.069 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.011 -1.649 1.764 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.861 -0.429 0.243 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -8.115 -3.157 -0.077 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.679 -1.625 -1.545 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -6.937 -4.359 -1.865 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.713 -3.596 -2.603 1.00 1.67 H new ATOM 23 N PHE A 2 -6.791 2.345 1.086 1.00 1.12 N ATOM 24 CA PHE A 2 -5.854 3.399 0.714 1.00 0.89 C ATOM 25 C PHE A 2 -4.445 3.085 1.208 1.00 0.68 C ATOM 26 O PHE A 2 -4.265 2.414 2.224 1.00 0.76 O ATOM 27 CB PHE A 2 -6.322 4.738 1.287 1.00 1.09 C ATOM 28 CG PHE A 2 -6.493 4.725 2.780 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.428 5.019 3.616 1.00 2.76 C ATOM 30 CD2 PHE A 2 -7.719 4.418 3.345 1.00 2.03 C ATOM 31 CE1 PHE A 2 -5.583 5.008 4.989 1.00 3.82 C ATOM 32 CE2 PHE A 2 -7.882 4.405 4.718 1.00 2.97 C ATOM 33 CZ PHE A 2 -6.812 4.701 5.541 1.00 3.88 C ATOM 0 H PHE A 2 -7.245 2.485 1.989 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.826 3.460 -0.374 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.601 5.511 1.019 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.270 5.011 0.823 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.465 5.260 3.190 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -8.558 4.186 2.706 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -4.745 5.239 5.630 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -8.844 4.164 5.146 1.00 2.97 H new ATOM 0 HZ PHE A 2 -6.936 4.692 6.614 1.00 3.88 H new ATOM 43 N CYS A 3 -3.449 3.578 0.478 1.00 0.57 N ATOM 44 CA CYS A 3 -2.052 3.356 0.831 1.00 0.57 C ATOM 45 C CYS A 3 -1.370 4.666 1.225 1.00 0.61 C ATOM 46 O CYS A 3 -1.134 5.527 0.375 1.00 0.99 O ATOM 47 CB CYS A 3 -1.317 2.718 -0.348 1.00 0.93 C ATOM 48 SG CYS A 3 0.486 2.557 -0.125 1.00 1.70 S ATOM 0 H CYS A 3 -3.585 4.136 -0.365 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.016 2.684 1.689 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -1.737 1.728 -0.528 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.507 3.312 -1.242 1.00 0.93 H new ATOM 53 N PRO A 4 -1.040 4.838 2.519 1.00 0.70 N ATOM 54 CA PRO A 4 -0.380 6.046 3.007 1.00 1.04 C ATOM 55 C PRO A 4 1.135 5.990 2.832 1.00 1.10 C ATOM 56 O PRO A 4 1.807 7.021 2.824 1.00 1.34 O ATOM 57 CB PRO A 4 -0.750 6.054 4.486 1.00 1.45 C ATOM 58 CG PRO A 4 -0.854 4.613 4.856 1.00 1.44 C ATOM 59 CD PRO A 4 -1.287 3.874 3.610 1.00 0.96 C ATOM 0 HA PRO A 4 -0.690 6.939 2.465 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.008 6.562 5.082 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.692 6.576 4.656 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.103 4.236 5.216 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.576 4.471 5.660 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.714 2.957 3.470 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.338 3.588 3.660 1.00 0.96 H new ATOM 67 N PHE A 5 1.667 4.778 2.689 1.00 1.14 N ATOM 68 CA PHE A 5 3.102 4.588 2.514 1.00 1.43 C ATOM 69 C PHE A 5 3.382 3.436 1.552 1.00 1.59 C ATOM 70 O PHE A 5 4.020 3.618 0.516 1.00 1.55 O ATOM 71 CB PHE A 5 3.770 4.311 3.863 1.00 1.70 C ATOM 72 CG PHE A 5 3.291 5.212 4.964 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.706 6.533 5.030 1.00 2.16 C ATOM 74 CD2 PHE A 5 2.422 4.737 5.933 1.00 1.96 C ATOM 75 CE1 PHE A 5 3.262 7.362 6.042 1.00 2.54 C ATOM 76 CE2 PHE A 5 1.976 5.562 6.949 1.00 2.35 C ATOM 77 CZ PHE A 5 2.396 6.876 7.002 1.00 2.60 C ATOM 0 H PHE A 5 1.125 3.914 2.691 1.00 1.14 H new ATOM 0 HA PHE A 5 3.516 5.504 2.092 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.584 3.275 4.146 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.849 4.424 3.755 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.384 6.918 4.282 1.00 2.16 H new ATOM 0 HD2 PHE A 5 2.089 3.710 5.894 1.00 1.96 H new ATOM 0 HE1 PHE A 5 3.592 8.390 6.082 1.00 2.54 H new ATOM 0 HE2 PHE A 5 1.300 5.179 7.700 1.00 2.35 H new ATOM 0 HZ PHE A 5 2.048 7.523 7.793 1.00 2.60 H new ATOM 87 N GLY A 6 2.898 2.250 1.907 1.00 2.04 N ATOM 88 CA GLY A 6 3.101 1.081 1.072 1.00 2.45 C ATOM 89 C GLY A 6 2.174 -0.061 1.444 1.00 2.10 C ATOM 90 O GLY A 6 0.961 0.032 1.261 1.00 1.85 O ATOM 0 H GLY A 6 2.367 2.078 2.761 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.941 1.351 0.028 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.136 0.750 1.160 1.00 2.45 H new ATOM 94 N CYS A 7 2.747 -1.141 1.967 1.00 2.17 N ATOM 95 CA CYS A 7 1.964 -2.305 2.372 1.00 1.90 C ATOM 96 C CYS A 7 1.527 -2.187 3.836 1.00 1.77 C ATOM 97 O CYS A 7 1.164 -3.178 4.467 1.00 1.94 O ATOM 98 CB CYS A 7 2.781 -3.584 2.160 1.00 2.12 C ATOM 99 SG CYS A 7 1.878 -5.133 2.497 1.00 2.20 S ATOM 0 H CYS A 7 3.751 -1.235 2.121 1.00 2.17 H new ATOM 0 HA CYS A 7 1.067 -2.350 1.755 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.137 -3.604 1.130 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.662 -3.546 2.801 1.00 2.12 H new ATOM 104 N ALA A 8 1.563 -0.967 4.371 1.00 2.01 N ATOM 105 CA ALA A 8 1.172 -0.724 5.755 1.00 2.15 C ATOM 106 C ALA A 8 -0.323 -0.945 5.952 1.00 1.86 C ATOM 107 O ALA A 8 -1.148 -0.254 5.355 1.00 2.17 O ATOM 108 CB ALA A 8 1.554 0.687 6.170 1.00 2.55 C ATOM 0 H ALA A 8 1.859 -0.133 3.865 1.00 2.01 H new ATOM 0 HA ALA A 8 1.705 -1.436 6.386 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.256 0.855 7.205 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.633 0.814 6.077 1.00 2.55 H new ATOM 0 HB3 ALA A 8 1.047 1.406 5.526 1.00 2.55 H new ATOM 114 N LEU A 9 -0.668 -1.912 6.798 1.00 1.84 N ATOM 115 CA LEU A 9 -2.064 -2.227 7.073 1.00 1.78 C ATOM 116 C LEU A 9 -2.814 -2.548 5.781 1.00 1.36 C ATOM 117 O LEU A 9 -4.035 -2.423 5.711 1.00 1.51 O ATOM 118 CB LEU A 9 -2.738 -1.055 7.794 1.00 2.26 C ATOM 119 CG LEU A 9 -4.118 -1.357 8.382 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.042 -2.527 9.351 1.00 3.77 C ATOM 121 CD2 LEU A 9 -4.681 -0.126 9.076 1.00 3.11 C ATOM 0 H LEU A 9 0.002 -2.491 7.305 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.095 -3.107 7.716 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.084 -0.720 8.599 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -2.833 -0.225 7.094 1.00 2.26 H new ATOM 0 HG LEU A 9 -4.787 -1.630 7.566 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -5.033 -2.727 9.759 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.681 -3.411 8.826 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.358 -2.283 10.164 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -5.663 -0.358 9.489 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.011 0.176 9.881 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -4.773 0.687 8.356 1.00 3.11 H new ATOM 133 N VAL A 10 -2.071 -2.964 4.759 1.00 1.09 N ATOM 134 CA VAL A 10 -2.667 -3.300 3.473 1.00 0.95 C ATOM 135 C VAL A 10 -2.869 -4.807 3.342 1.00 0.86 C ATOM 136 O VAL A 10 -3.993 -5.300 3.435 1.00 1.06 O ATOM 137 CB VAL A 10 -1.801 -2.795 2.300 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.467 -3.098 0.967 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.534 -1.304 2.442 1.00 1.63 C ATOM 0 H VAL A 10 -1.058 -3.076 4.798 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.636 -2.803 3.430 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.846 -3.321 2.327 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.838 -2.733 0.155 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.603 -4.175 0.865 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.438 -2.604 0.925 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.922 -0.963 1.607 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.480 -0.763 2.443 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.008 -1.116 3.378 1.00 1.63 H new ATOM 149 N ASP A 11 -1.778 -5.537 3.128 1.00 0.96 N ATOM 150 CA ASP A 11 -1.850 -6.987 2.990 1.00 1.15 C ATOM 151 C ASP A 11 -0.571 -7.655 3.470 1.00 1.38 C ATOM 152 O ASP A 11 -0.184 -8.709 2.965 1.00 1.99 O ATOM 153 CB ASP A 11 -2.130 -7.373 1.536 1.00 1.49 C ATOM 154 CG ASP A 11 -3.534 -7.007 1.098 1.00 2.11 C ATOM 155 OD1 ASP A 11 -4.481 -7.728 1.477 1.00 2.07 O ATOM 156 OD2 ASP A 11 -3.689 -6.001 0.375 1.00 2.90 O ATOM 0 H ASP A 11 -0.838 -5.150 3.047 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.670 -7.338 3.616 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -1.409 -6.876 0.886 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.983 -8.446 1.414 1.00 1.49 H new ATOM 161 N CYS A 12 0.073 -7.043 4.456 1.00 1.17 N ATOM 162 CA CYS A 12 1.314 -7.580 5.014 1.00 1.51 C ATOM 163 C CYS A 12 1.887 -6.653 6.083 1.00 1.88 C ATOM 164 O CYS A 12 2.429 -7.108 7.090 1.00 2.20 O ATOM 165 CB CYS A 12 2.355 -7.801 3.905 1.00 1.32 C ATOM 166 SG CYS A 12 3.270 -6.301 3.403 1.00 1.76 S ATOM 0 H CYS A 12 -0.241 -6.174 4.888 1.00 1.17 H new ATOM 0 HA CYS A 12 1.078 -8.538 5.478 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.071 -8.550 4.242 1.00 1.32 H new ATOM 0 HB3 CYS A 12 1.851 -8.212 3.030 1.00 1.32 H new ATOM 171 N GLY A 13 1.761 -5.350 5.853 1.00 2.07 N ATOM 172 CA GLY A 13 2.285 -4.374 6.790 1.00 2.67 C ATOM 173 C GLY A 13 3.314 -3.464 6.143 1.00 2.12 C ATOM 174 O GLY A 13 3.708 -3.693 5.001 1.00 1.94 O ATOM 0 H GLY A 13 1.304 -4.952 5.032 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.466 -3.773 7.184 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.738 -4.890 7.637 1.00 2.67 H new ATOM 178 N PRO A 14 3.771 -2.420 6.851 1.00 2.13 N ATOM 179 CA PRO A 14 4.764 -1.479 6.318 1.00 2.09 C ATOM 180 C PRO A 14 6.153 -2.102 6.207 1.00 2.16 C ATOM 181 O PRO A 14 7.064 -1.750 6.957 1.00 2.62 O ATOM 182 CB PRO A 14 4.766 -0.352 7.351 1.00 2.47 C ATOM 183 CG PRO A 14 4.359 -1.016 8.620 1.00 2.68 C ATOM 184 CD PRO A 14 3.364 -2.070 8.226 1.00 2.57 C ATOM 0 HA PRO A 14 4.518 -1.153 5.307 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.752 0.105 7.439 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.071 0.441 7.076 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.219 -1.458 9.124 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.917 -0.300 9.313 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.407 -2.933 8.891 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.342 -1.692 8.260 1.00 2.57 H new ATOM 192 N ASN A 15 6.311 -3.029 5.267 1.00 1.89 N ATOM 193 CA ASN A 15 7.593 -3.697 5.066 1.00 2.09 C ATOM 194 C ASN A 15 7.817 -4.054 3.597 1.00 1.59 C ATOM 195 O ASN A 15 8.892 -3.808 3.050 1.00 1.59 O ATOM 196 CB ASN A 15 7.671 -4.961 5.925 1.00 2.59 C ATOM 197 CG ASN A 15 7.541 -4.662 7.406 1.00 2.94 C ATOM 198 OD1 ASN A 15 6.438 -4.651 7.955 1.00 3.03 O ATOM 199 ND2 ASN A 15 8.670 -4.420 8.062 1.00 3.74 N ATOM 0 H ASN A 15 5.571 -3.334 4.635 1.00 1.89 H new ATOM 0 HA ASN A 15 8.378 -3.003 5.368 1.00 2.09 H new ATOM 0 HB2 ASN A 15 6.881 -5.650 5.625 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.620 -5.464 5.741 1.00 2.59 H new ATOM 0 HD21 ASN A 15 8.646 -4.215 9.061 1.00 3.74 H new ATOM 0 HD22 ASN A 15 9.562 -4.440 7.567 1.00 3.74 H new ATOM 206 N ARG A 16 6.800 -4.631 2.963 1.00 1.32 N ATOM 207 CA ARG A 16 6.901 -5.027 1.562 1.00 0.97 C ATOM 208 C ARG A 16 6.396 -3.920 0.635 1.00 1.13 C ATOM 209 O ARG A 16 5.292 -3.408 0.819 1.00 1.54 O ATOM 210 CB ARG A 16 6.100 -6.306 1.314 1.00 0.97 C ATOM 211 CG ARG A 16 6.503 -7.463 2.215 1.00 1.66 C ATOM 212 CD ARG A 16 5.678 -8.706 1.924 1.00 1.96 C ATOM 213 NE ARG A 16 5.821 -9.147 0.539 1.00 2.70 N ATOM 214 CZ ARG A 16 5.024 -10.042 -0.042 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.027 -10.592 0.639 1.00 3.70 N ATOM 216 NH2 ARG A 16 5.226 -10.387 -1.306 1.00 4.27 N ATOM 0 H ARG A 16 5.899 -4.834 3.396 1.00 1.32 H new ATOM 0 HA ARG A 16 7.953 -5.208 1.343 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.041 -6.095 1.460 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.225 -6.606 0.274 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.561 -7.685 2.073 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.375 -7.175 3.258 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.985 -9.509 2.594 1.00 1.96 H new ATOM 0 HD3 ARG A 16 4.628 -8.501 2.132 1.00 1.96 H new ATOM 0 HE ARG A 16 6.576 -8.746 -0.016 1.00 2.70 H new ATOM 0 HH11 ARG A 16 3.868 -10.330 1.612 1.00 3.70 H new ATOM 0 HH12 ARG A 16 3.419 -11.277 0.190 1.00 3.70 H new ATOM 0 HH21 ARG A 16 5.992 -9.967 -1.833 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.616 -11.072 -1.751 1.00 4.27 H new ATOM 230 N PRO A 17 7.200 -3.532 -0.375 1.00 1.34 N ATOM 231 CA PRO A 17 6.813 -2.488 -1.331 1.00 1.75 C ATOM 232 C PRO A 17 5.588 -2.886 -2.148 1.00 1.40 C ATOM 233 O PRO A 17 5.163 -4.040 -2.123 1.00 1.74 O ATOM 234 CB PRO A 17 8.038 -2.348 -2.245 1.00 2.56 C ATOM 235 CG PRO A 17 9.162 -2.982 -1.497 1.00 2.62 C ATOM 236 CD PRO A 17 8.543 -4.064 -0.661 1.00 1.72 C ATOM 0 HA PRO A 17 6.541 -1.561 -0.826 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.873 -2.843 -3.202 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.250 -1.301 -2.461 1.00 2.56 H new ATOM 0 HG2 PRO A 17 9.903 -3.394 -2.182 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.676 -2.252 -0.872 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.496 -5.012 -1.197 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.110 -4.242 0.253 1.00 1.72 H new ATOM 244 N CYS A 18 5.027 -1.924 -2.872 1.00 1.44 N ATOM 245 CA CYS A 18 3.847 -2.176 -3.695 1.00 1.36 C ATOM 246 C CYS A 18 3.885 -1.340 -4.969 1.00 1.33 C ATOM 247 O CYS A 18 4.741 -0.470 -5.130 1.00 2.27 O ATOM 248 CB CYS A 18 2.576 -1.859 -2.906 1.00 2.19 C ATOM 249 SG CYS A 18 2.584 -2.476 -1.190 1.00 2.85 S ATOM 0 H CYS A 18 5.369 -0.964 -2.907 1.00 1.44 H new ATOM 0 HA CYS A 18 3.845 -3.230 -3.972 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.432 -0.779 -2.891 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.721 -2.287 -3.430 1.00 2.19 H new ATOM 254 N ARG A 19 2.948 -1.610 -5.873 1.00 0.99 N ATOM 255 CA ARG A 19 2.868 -0.883 -7.134 1.00 1.62 C ATOM 256 C ARG A 19 1.976 0.346 -6.993 1.00 1.24 C ATOM 257 O ARG A 19 0.774 0.227 -6.749 1.00 1.80 O ATOM 258 CB ARG A 19 2.329 -1.793 -8.240 1.00 2.73 C ATOM 259 CG ARG A 19 3.189 -3.021 -8.492 1.00 3.50 C ATOM 260 CD ARG A 19 4.586 -2.637 -8.951 1.00 4.02 C ATOM 261 NE ARG A 19 5.420 -3.809 -9.205 1.00 4.81 N ATOM 262 CZ ARG A 19 6.612 -3.757 -9.796 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.112 -2.595 -10.196 1.00 5.63 N ATOM 264 NH2 ARG A 19 7.305 -4.871 -9.988 1.00 6.47 N ATOM 0 H ARG A 19 2.233 -2.328 -5.755 1.00 0.99 H new ATOM 0 HA ARG A 19 3.873 -0.556 -7.401 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.321 -2.114 -7.976 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.249 -1.220 -9.164 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.255 -3.614 -7.580 1.00 3.50 H new ATOM 0 HG3 ARG A 19 2.716 -3.649 -9.247 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.517 -2.037 -9.859 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.058 -2.013 -8.192 1.00 4.02 H new ATOM 0 HE ARG A 19 5.069 -4.721 -8.912 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.583 -1.735 -10.051 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.026 -2.562 -10.648 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.925 -5.767 -9.683 1.00 6.47 H new ATOM 0 HH22 ARG A 19 8.218 -4.832 -10.441 1.00 6.47 H new ATOM 278 N ASP A 20 2.570 1.524 -7.148 1.00 0.93 N ATOM 279 CA ASP A 20 1.828 2.774 -7.035 1.00 1.08 C ATOM 280 C ASP A 20 1.264 3.197 -8.387 1.00 0.84 C ATOM 281 O ASP A 20 1.978 3.752 -9.223 1.00 1.04 O ATOM 282 CB ASP A 20 2.729 3.877 -6.475 1.00 2.00 C ATOM 283 CG ASP A 20 1.990 5.189 -6.288 1.00 2.82 C ATOM 284 OD1 ASP A 20 1.970 5.999 -7.238 1.00 3.19 O ATOM 285 OD2 ASP A 20 1.433 5.405 -5.191 1.00 3.46 O ATOM 0 H ASP A 20 3.563 1.639 -7.352 1.00 0.93 H new ATOM 0 HA ASP A 20 0.995 2.613 -6.350 1.00 1.08 H new ATOM 0 HB2 ASP A 20 3.140 3.555 -5.518 1.00 2.00 H new ATOM 0 HB3 ASP A 20 3.572 4.031 -7.149 1.00 2.00 H new ATOM 290 N THR A 21 -0.021 2.933 -8.594 1.00 0.99 N ATOM 291 CA THR A 21 -0.683 3.288 -9.843 1.00 1.20 C ATOM 292 C THR A 21 -1.281 4.689 -9.766 1.00 1.03 C ATOM 293 O THR A 21 -1.394 5.383 -10.777 1.00 1.48 O ATOM 294 CB THR A 21 -1.797 2.284 -10.196 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.414 2.652 -11.435 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.848 2.230 -9.097 1.00 2.19 C ATOM 0 H THR A 21 -0.625 2.474 -7.912 1.00 0.99 H new ATOM 0 HA THR A 21 0.077 3.261 -10.623 1.00 1.20 H new ATOM 0 HB THR A 21 -1.346 1.296 -10.294 1.00 1.78 H new ATOM 0 HG1 THR A 21 -3.120 2.008 -11.653 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.623 1.514 -9.370 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.381 1.920 -8.162 1.00 2.19 H new ATOM 0 HG23 THR A 21 -3.293 3.217 -8.971 1.00 2.19 H new ATOM 304 N GLY A 22 -1.661 5.098 -8.561 1.00 0.81 N ATOM 305 CA GLY A 22 -2.243 6.415 -8.372 1.00 0.92 C ATOM 306 C GLY A 22 -2.063 6.930 -6.958 1.00 0.88 C ATOM 307 O GLY A 22 -1.041 6.673 -6.322 1.00 1.14 O ATOM 0 H GLY A 22 -1.577 4.541 -7.711 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.786 7.115 -9.071 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.306 6.377 -8.609 1.00 0.92 H new ATOM 311 N PHE A 23 -3.059 7.659 -6.465 1.00 1.07 N ATOM 312 CA PHE A 23 -3.005 8.215 -5.111 1.00 1.36 C ATOM 313 C PHE A 23 -3.601 7.241 -4.099 1.00 1.25 C ATOM 314 O PHE A 23 -4.788 6.920 -4.155 1.00 1.95 O ATOM 315 CB PHE A 23 -3.752 9.551 -5.057 1.00 1.93 C ATOM 316 CG PHE A 23 -4.899 9.611 -6.017 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.135 9.094 -5.674 1.00 2.21 C ATOM 318 CD2 PHE A 23 -4.725 10.152 -7.280 1.00 2.69 C ATOM 319 CE1 PHE A 23 -7.180 9.116 -6.575 1.00 2.67 C ATOM 320 CE2 PHE A 23 -5.766 10.183 -8.181 1.00 3.30 C ATOM 321 CZ PHE A 23 -6.994 9.663 -7.829 1.00 3.20 C ATOM 0 H PHE A 23 -3.912 7.880 -6.978 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.959 8.381 -4.853 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.122 9.715 -4.045 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.056 10.361 -5.277 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.284 8.669 -4.692 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -3.763 10.554 -7.561 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.141 8.706 -6.300 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -5.621 10.613 -9.161 1.00 3.30 H new ATOM 0 HZ PHE A 23 -7.811 9.684 -8.535 1.00 3.20 H new HETATM 331 N SME A 24 -2.769 6.773 -3.172 1.00 0.96 N HETATM 332 CA SME A 24 -3.212 5.833 -2.146 1.00 1.11 C HETATM 333 CB SME A 24 -4.235 6.494 -1.220 1.00 1.40 C HETATM 334 CG SME A 24 -3.626 7.493 -0.249 1.00 2.37 C HETATM 335 S SME A 24 -3.085 9.012 -1.060 1.00 2.88 S HETATM 336 OE SME A 24 -2.425 9.854 -0.122 1.00 3.85 O HETATM 337 CE SME A 24 -4.612 9.726 -1.652 1.00 3.50 C HETATM 338 C SME A 24 -3.813 4.580 -2.778 1.00 0.98 C HETATM 339 O SME A 24 -4.987 4.268 -2.570 1.00 1.11 O HETATM 0 HG3 SME A 24 -4.358 7.738 0.521 1.00 2.37 H new HETATM 0 HG2 SME A 24 -2.776 7.032 0.254 1.00 2.37 H new HETATM 0 HE3 SME A 24 -4.414 10.712 -2.072 1.00 3.50 H new HETATM 0 HE2 SME A 24 -5.040 9.083 -2.421 1.00 3.50 H new HETATM 0 HE1 SME A 24 -5.315 9.819 -0.824 1.00 3.50 H new HETATM 0 HB3 SME A 24 -4.986 7.001 -1.826 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.753 5.720 -0.654 1.00 1.40 H new HETATM 0 HA SME A 24 -2.341 5.540 -1.559 1.00 1.11 H new ATOM 349 N SER A 25 -3.002 3.866 -3.550 1.00 0.83 N ATOM 350 CA SER A 25 -3.452 2.652 -4.216 1.00 0.83 C ATOM 351 C SER A 25 -2.286 1.689 -4.405 1.00 0.74 C ATOM 352 O SER A 25 -1.805 1.489 -5.521 1.00 1.06 O ATOM 353 CB SER A 25 -4.085 2.987 -5.569 1.00 0.96 C ATOM 354 OG SER A 25 -4.527 1.813 -6.229 1.00 1.72 O ATOM 0 H SER A 25 -2.028 4.108 -3.730 1.00 0.83 H new ATOM 0 HA SER A 25 -4.204 2.173 -3.589 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.926 3.665 -5.423 1.00 0.96 H new ATOM 0 HB3 SER A 25 -3.360 3.509 -6.194 1.00 0.96 H new ATOM 0 HG SER A 25 -4.929 2.053 -7.090 1.00 1.72 H new ATOM 360 N CYS A 26 -1.840 1.094 -3.309 1.00 0.57 N ATOM 361 CA CYS A 26 -0.722 0.162 -3.341 1.00 0.56 C ATOM 362 C CYS A 26 -1.201 -1.267 -3.573 1.00 0.52 C ATOM 363 O CYS A 26 -1.844 -1.866 -2.711 1.00 0.76 O ATOM 364 CB CYS A 26 0.056 0.247 -2.029 1.00 0.82 C ATOM 365 SG CYS A 26 1.104 1.727 -1.871 1.00 1.98 S ATOM 0 H CYS A 26 -2.238 1.241 -2.381 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.070 0.437 -4.170 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.651 0.227 -1.200 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.683 -0.639 -1.935 1.00 0.82 H new ATOM 370 N ASP A 27 -0.880 -1.812 -4.743 1.00 0.57 N ATOM 371 CA ASP A 27 -1.279 -3.172 -5.087 1.00 0.82 C ATOM 372 C ASP A 27 -0.095 -4.130 -5.001 1.00 1.04 C ATOM 373 O ASP A 27 0.641 -4.315 -5.970 1.00 1.17 O ATOM 374 CB ASP A 27 -1.878 -3.208 -6.494 1.00 1.01 C ATOM 375 CG ASP A 27 -3.106 -2.329 -6.622 1.00 1.35 C ATOM 376 OD1 ASP A 27 -4.224 -2.830 -6.378 1.00 2.01 O ATOM 377 OD2 ASP A 27 -2.950 -1.138 -6.966 1.00 1.82 O ATOM 0 H ASP A 27 -0.345 -1.333 -5.468 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.033 -3.494 -4.368 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -1.126 -2.885 -7.214 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.142 -4.235 -6.748 1.00 1.01 H new ATOM 382 N CYS A 28 0.082 -4.736 -3.831 1.00 1.41 N ATOM 383 CA CYS A 28 1.173 -5.682 -3.612 1.00 1.76 C ATOM 384 C CYS A 28 0.639 -7.029 -3.139 1.00 2.29 C ATOM 385 O CYS A 28 0.512 -7.216 -1.910 1.00 2.84 O ATOM 386 CB CYS A 28 2.171 -5.129 -2.591 1.00 2.09 C ATOM 387 SG CYS A 28 1.421 -4.138 -1.259 1.00 2.38 S ATOM 388 OXT CYS A 28 0.349 -7.886 -4.001 1.00 2.62 O ATOM 0 H CYS A 28 -0.517 -4.589 -3.018 1.00 1.41 H new ATOM 0 HA CYS A 28 1.685 -5.826 -4.563 1.00 1.76 H new ATOM 0 HB2 CYS A 28 2.714 -5.962 -2.145 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.904 -4.515 -3.114 1.00 2.09 H new TER 393 CYS A 28