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+ -140:sc= 0.567 (180deg=0.0807) USER MOD Single : A 15 ASN : amide:sc= -0.67 X(o=-0.67,f=-0.47) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 39:sc= 0.053 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.726 -0.570 0.320 1.00 1.91 N ATOM 2 CA PHE A 1 -7.618 -0.221 1.246 1.00 1.58 C ATOM 3 C PHE A 1 -6.744 0.884 0.662 1.00 1.22 C ATOM 4 O PHE A 1 -6.320 0.811 -0.491 1.00 1.22 O ATOM 5 CB PHE A 1 -6.765 -1.458 1.538 1.00 1.51 C ATOM 6 CG PHE A 1 -6.307 -2.176 0.301 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.234 -1.701 -0.436 1.00 0.98 C ATOM 8 CD2 PHE A 1 -6.950 -3.328 -0.126 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.810 -2.360 -1.575 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.531 -3.991 -1.263 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.460 -3.506 -1.989 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.596 -0.733 0.866 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.878 0.211 -0.350 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.480 -1.433 -0.205 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.056 0.142 2.176 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -5.892 -1.159 2.119 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -7.339 -2.147 2.157 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.723 -0.805 -0.117 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -7.788 -3.711 0.437 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.972 -1.979 -2.140 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.040 -4.888 -1.584 1.00 1.89 H new ATOM 0 HZ PHE A 1 -5.132 -4.022 -2.879 1.00 1.67 H new ATOM 23 N PHE A 2 -6.482 1.907 1.467 1.00 1.12 N ATOM 24 CA PHE A 2 -5.659 3.032 1.036 1.00 0.89 C ATOM 25 C PHE A 2 -4.187 2.787 1.350 1.00 0.68 C ATOM 26 O PHE A 2 -3.853 2.063 2.288 1.00 0.76 O ATOM 27 CB PHE A 2 -6.130 4.321 1.711 1.00 1.09 C ATOM 28 CG PHE A 2 -7.538 4.704 1.360 1.00 1.83 C ATOM 29 CD1 PHE A 2 -7.801 5.475 0.239 1.00 2.03 C ATOM 30 CD2 PHE A 2 -8.599 4.292 2.150 1.00 2.76 C ATOM 31 CE1 PHE A 2 -9.097 5.829 -0.087 1.00 2.97 C ATOM 32 CE2 PHE A 2 -9.897 4.643 1.829 1.00 3.82 C ATOM 33 CZ PHE A 2 -10.146 5.412 0.710 1.00 3.88 C ATOM 0 H PHE A 2 -6.828 1.981 2.424 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.766 3.134 -0.044 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.053 4.204 2.792 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.461 5.134 1.430 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -6.984 5.803 -0.387 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -8.410 3.690 3.026 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -9.289 6.430 -0.963 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -10.715 4.316 2.453 1.00 3.82 H new ATOM 0 HZ PHE A 2 -11.159 5.687 0.458 1.00 3.88 H new ATOM 43 N CYS A 3 -3.310 3.395 0.557 1.00 0.57 N ATOM 44 CA CYS A 3 -1.871 3.247 0.746 1.00 0.57 C ATOM 45 C CYS A 3 -1.225 4.582 1.116 1.00 0.61 C ATOM 46 O CYS A 3 -0.993 5.426 0.250 1.00 0.99 O ATOM 47 CB CYS A 3 -1.234 2.694 -0.530 1.00 0.93 C ATOM 48 SG CYS A 3 0.584 2.582 -0.479 1.00 1.70 S ATOM 0 H CYS A 3 -3.572 3.996 -0.224 1.00 0.57 H new ATOM 0 HA CYS A 3 -1.703 2.550 1.567 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -1.641 1.702 -0.724 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.523 3.327 -1.369 1.00 0.93 H new ATOM 53 N PRO A 4 -0.921 4.792 2.410 1.00 0.70 N ATOM 54 CA PRO A 4 -0.296 6.028 2.878 1.00 1.04 C ATOM 55 C PRO A 4 1.212 6.037 2.649 1.00 1.10 C ATOM 56 O PRO A 4 1.837 7.097 2.608 1.00 1.34 O ATOM 57 CB PRO A 4 -0.612 6.024 4.371 1.00 1.45 C ATOM 58 CG PRO A 4 -0.664 4.581 4.738 1.00 1.44 C ATOM 59 CD PRO A 4 -1.165 3.846 3.518 1.00 0.96 C ATOM 0 HA PRO A 4 -0.665 6.906 2.348 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.154 6.551 4.940 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.560 6.520 4.577 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.322 4.220 5.031 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.328 4.420 5.587 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.630 2.908 3.368 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.223 3.598 3.607 1.00 0.96 H new ATOM 67 N PHE A 5 1.792 4.849 2.500 1.00 1.14 N ATOM 68 CA PHE A 5 3.228 4.722 2.276 1.00 1.43 C ATOM 69 C PHE A 5 3.526 3.559 1.334 1.00 1.59 C ATOM 70 O PHE A 5 4.036 3.754 0.230 1.00 1.55 O ATOM 71 CB PHE A 5 3.958 4.514 3.605 1.00 1.70 C ATOM 72 CG PHE A 5 3.453 5.396 4.712 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.807 6.734 4.768 1.00 2.16 C ATOM 74 CD2 PHE A 5 2.620 4.885 5.694 1.00 1.96 C ATOM 75 CE1 PHE A 5 3.339 7.547 5.784 1.00 2.54 C ATOM 76 CE2 PHE A 5 2.150 5.692 6.712 1.00 2.35 C ATOM 77 CZ PHE A 5 2.509 7.024 6.757 1.00 2.60 C ATOM 0 H PHE A 5 1.290 3.962 2.530 1.00 1.14 H new ATOM 0 HA PHE A 5 3.583 5.644 1.816 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.856 3.472 3.907 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.022 4.701 3.459 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.456 7.147 4.010 1.00 2.16 H new ATOM 0 HD2 PHE A 5 2.335 3.844 5.663 1.00 1.96 H new ATOM 0 HE1 PHE A 5 3.622 8.589 5.817 1.00 2.54 H new ATOM 0 HE2 PHE A 5 1.502 5.281 7.472 1.00 2.35 H new ATOM 0 HZ PHE A 5 2.142 7.657 7.552 1.00 2.60 H new ATOM 87 N GLY A 6 3.203 2.350 1.781 1.00 2.04 N ATOM 88 CA GLY A 6 3.439 1.168 0.971 1.00 2.45 C ATOM 89 C GLY A 6 2.466 0.050 1.291 1.00 2.10 C ATOM 90 O GLY A 6 1.277 0.149 0.994 1.00 1.85 O ATOM 0 H GLY A 6 2.781 2.167 2.691 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.355 1.430 -0.084 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.458 0.817 1.132 1.00 2.45 H new ATOM 94 N CYS A 7 2.974 -1.020 1.897 1.00 2.17 N ATOM 95 CA CYS A 7 2.140 -2.161 2.263 1.00 1.90 C ATOM 96 C CYS A 7 1.569 -1.994 3.673 1.00 1.77 C ATOM 97 O CYS A 7 1.008 -2.932 4.240 1.00 1.94 O ATOM 98 CB CYS A 7 2.953 -3.457 2.170 1.00 2.12 C ATOM 99 SG CYS A 7 1.993 -4.980 2.465 1.00 2.20 S ATOM 0 H CYS A 7 3.958 -1.121 2.145 1.00 2.17 H new ATOM 0 HA CYS A 7 1.305 -2.213 1.564 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.407 -3.515 1.181 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.768 -3.412 2.892 1.00 2.12 H new ATOM 104 N ALA A 8 1.709 -0.794 4.235 1.00 2.01 N ATOM 105 CA ALA A 8 1.205 -0.512 5.574 1.00 2.15 C ATOM 106 C ALA A 8 -0.310 -0.665 5.633 1.00 1.86 C ATOM 107 O ALA A 8 -1.042 0.036 4.935 1.00 2.17 O ATOM 108 CB ALA A 8 1.614 0.889 6.005 1.00 2.55 C ATOM 0 H ALA A 8 2.167 -0.003 3.782 1.00 2.01 H new ATOM 0 HA ALA A 8 1.643 -1.235 6.262 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.232 1.088 7.006 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.701 0.965 6.010 1.00 2.55 H new ATOM 0 HB3 ALA A 8 1.202 1.619 5.308 1.00 2.55 H new ATOM 114 N LEU A 9 -0.775 -1.585 6.473 1.00 1.84 N ATOM 115 CA LEU A 9 -2.204 -1.833 6.623 1.00 1.78 C ATOM 116 C LEU A 9 -2.845 -2.154 5.274 1.00 1.36 C ATOM 117 O LEU A 9 -4.046 -1.962 5.082 1.00 1.51 O ATOM 118 CB LEU A 9 -2.888 -0.618 7.257 1.00 2.26 C ATOM 119 CG LEU A 9 -4.333 -0.842 7.707 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.415 -2.011 8.678 1.00 3.77 C ATOM 121 CD2 LEU A 9 -4.893 0.421 8.346 1.00 3.11 C ATOM 0 H LEU A 9 -0.182 -2.171 7.060 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.334 -2.695 7.277 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.301 -0.300 8.119 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -2.871 0.203 6.540 1.00 2.26 H new ATOM 0 HG LEU A 9 -4.934 -1.081 6.829 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -5.450 -2.155 8.987 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -4.053 -2.916 8.190 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.801 -1.800 9.554 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -5.922 0.244 8.660 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.289 0.688 9.213 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -4.870 1.236 7.623 1.00 3.11 H new ATOM 133 N VAL A 10 -2.035 -2.645 4.339 1.00 1.09 N ATOM 134 CA VAL A 10 -2.525 -2.991 3.010 1.00 0.95 C ATOM 135 C VAL A 10 -2.762 -4.493 2.888 1.00 0.86 C ATOM 136 O VAL A 10 -3.906 -4.950 2.887 1.00 1.06 O ATOM 137 CB VAL A 10 -1.540 -2.537 1.912 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.057 -2.912 0.531 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.297 -1.040 2.007 1.00 1.63 C ATOM 0 H VAL A 10 -1.038 -2.811 4.478 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.471 -2.468 2.871 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.592 -3.052 2.067 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.346 -2.582 -0.226 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.177 -3.994 0.469 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.019 -2.430 0.359 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.600 -0.734 1.226 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.241 -0.509 1.879 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -0.876 -0.801 2.983 1.00 1.63 H new ATOM 149 N ASP A 11 -1.681 -5.259 2.783 1.00 0.96 N ATOM 150 CA ASP A 11 -1.789 -6.707 2.659 1.00 1.15 C ATOM 151 C ASP A 11 -0.579 -7.405 3.266 1.00 1.38 C ATOM 152 O ASP A 11 -0.178 -8.478 2.815 1.00 1.99 O ATOM 153 CB ASP A 11 -1.942 -7.106 1.190 1.00 1.49 C ATOM 154 CG ASP A 11 -2.232 -8.584 1.018 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.412 -8.975 1.139 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.280 -9.352 0.764 1.00 2.07 O ATOM 0 H ASP A 11 -0.725 -4.903 2.781 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.675 -7.024 3.209 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.748 -6.526 0.741 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.029 -6.853 0.651 1.00 1.49 H new ATOM 161 N CYS A 12 -0.013 -6.795 4.299 1.00 1.17 N ATOM 162 CA CYS A 12 1.155 -7.355 4.976 1.00 1.51 C ATOM 163 C CYS A 12 1.650 -6.423 6.080 1.00 1.88 C ATOM 164 O CYS A 12 2.080 -6.874 7.143 1.00 2.20 O ATOM 165 CB CYS A 12 2.288 -7.619 3.974 1.00 1.32 C ATOM 166 SG CYS A 12 3.273 -6.147 3.525 1.00 1.76 S ATOM 0 H CYS A 12 -0.342 -5.912 4.689 1.00 1.17 H new ATOM 0 HA CYS A 12 0.853 -8.300 5.428 1.00 1.51 H new ATOM 0 HB2 CYS A 12 2.956 -8.372 4.393 1.00 1.32 H new ATOM 0 HB3 CYS A 12 1.859 -8.043 3.066 1.00 1.32 H new ATOM 171 N GLY A 13 1.584 -5.124 5.818 1.00 2.07 N ATOM 172 CA GLY A 13 2.044 -4.143 6.784 1.00 2.67 C ATOM 173 C GLY A 13 3.150 -3.270 6.220 1.00 2.12 C ATOM 174 O GLY A 13 3.592 -3.485 5.092 1.00 1.94 O ATOM 0 H GLY A 13 1.219 -4.730 4.951 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.207 -3.516 7.091 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.404 -4.654 7.677 1.00 2.67 H new ATOM 178 N PRO A 14 3.623 -2.273 6.984 1.00 2.13 N ATOM 179 CA PRO A 14 4.690 -1.372 6.533 1.00 2.09 C ATOM 180 C PRO A 14 6.056 -2.053 6.509 1.00 2.16 C ATOM 181 O PRO A 14 6.926 -1.751 7.326 1.00 2.62 O ATOM 182 CB PRO A 14 4.666 -0.258 7.578 1.00 2.47 C ATOM 183 CG PRO A 14 4.162 -0.922 8.811 1.00 2.68 C ATOM 184 CD PRO A 14 3.162 -1.943 8.346 1.00 2.57 C ATOM 0 HA PRO A 14 4.531 -1.026 5.512 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.659 0.165 7.731 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.014 0.561 7.272 1.00 2.47 H new ATOM 0 HG2 PRO A 14 4.976 -1.394 9.362 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.699 -0.199 9.483 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.154 -2.821 8.992 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.149 -1.541 8.342 1.00 2.57 H new ATOM 192 N ASN A 15 6.238 -2.975 5.568 1.00 1.89 N ATOM 193 CA ASN A 15 7.501 -3.697 5.443 1.00 2.09 C ATOM 194 C ASN A 15 7.808 -4.038 3.987 1.00 1.59 C ATOM 195 O ASN A 15 8.890 -3.732 3.484 1.00 1.59 O ATOM 196 CB ASN A 15 7.462 -4.978 6.278 1.00 2.59 C ATOM 197 CG ASN A 15 7.230 -4.704 7.751 1.00 2.94 C ATOM 198 OD1 ASN A 15 8.176 -4.516 8.515 1.00 3.03 O ATOM 199 ND2 ASN A 15 5.967 -4.679 8.156 1.00 3.74 N ATOM 0 H ASN A 15 5.530 -3.239 4.883 1.00 1.89 H new ATOM 0 HA ASN A 15 8.293 -3.046 5.813 1.00 2.09 H new ATOM 0 HB2 ASN A 15 6.671 -5.628 5.904 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.402 -5.516 6.156 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.749 -4.498 9.136 1.00 3.74 H new ATOM 0 HD22 ASN A 15 5.214 -4.840 7.487 1.00 3.74 H new ATOM 206 N ARG A 16 6.853 -4.673 3.313 1.00 1.32 N ATOM 207 CA ARG A 16 7.030 -5.063 1.917 1.00 0.97 C ATOM 208 C ARG A 16 6.556 -3.958 0.975 1.00 1.13 C ATOM 209 O ARG A 16 5.554 -3.295 1.244 1.00 1.54 O ATOM 210 CB ARG A 16 6.258 -6.354 1.630 1.00 0.97 C ATOM 211 CG ARG A 16 6.512 -6.921 0.243 1.00 1.66 C ATOM 212 CD ARG A 16 5.655 -8.148 -0.024 1.00 1.96 C ATOM 213 NE ARG A 16 5.901 -9.211 0.946 1.00 2.70 N ATOM 214 CZ ARG A 16 5.220 -10.355 0.980 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.252 -10.585 0.102 1.00 3.70 N ATOM 216 NH2 ARG A 16 5.506 -11.270 1.897 1.00 4.27 N ATOM 0 H ARG A 16 5.949 -4.928 3.711 1.00 1.32 H new ATOM 0 HA ARG A 16 8.093 -5.231 1.744 1.00 0.97 H new ATOM 0 HB2 ARG A 16 6.529 -7.103 2.374 1.00 0.97 H new ATOM 0 HB3 ARG A 16 5.191 -6.162 1.745 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.301 -6.159 -0.507 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.565 -7.183 0.143 1.00 1.66 H new ATOM 0 HD2 ARG A 16 4.602 -7.868 0.005 1.00 1.96 H new ATOM 0 HD3 ARG A 16 5.858 -8.520 -1.028 1.00 1.96 H new ATOM 0 HE ARG A 16 6.637 -9.069 1.638 1.00 2.70 H new ATOM 0 HH11 ARG A 16 4.026 -9.884 -0.604 1.00 3.70 H new ATOM 0 HH12 ARG A 16 3.734 -11.463 0.133 1.00 3.70 H new ATOM 0 HH21 ARG A 16 6.247 -11.097 2.576 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.984 -12.146 1.923 1.00 4.27 H new ATOM 230 N PRO A 17 7.274 -3.741 -0.142 1.00 1.34 N ATOM 231 CA PRO A 17 6.910 -2.715 -1.120 1.00 1.75 C ATOM 232 C PRO A 17 5.778 -3.168 -2.038 1.00 1.40 C ATOM 233 O PRO A 17 5.547 -4.366 -2.210 1.00 1.74 O ATOM 234 CB PRO A 17 8.200 -2.526 -1.914 1.00 2.56 C ATOM 235 CG PRO A 17 8.868 -3.858 -1.863 1.00 2.62 C ATOM 236 CD PRO A 17 8.501 -4.464 -0.533 1.00 1.72 C ATOM 0 HA PRO A 17 6.543 -1.804 -0.647 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.993 -2.225 -2.941 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.827 -1.750 -1.474 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.535 -4.492 -2.685 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.949 -3.755 -1.958 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.324 -5.536 -0.617 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.296 -4.329 0.201 1.00 1.72 H new ATOM 244 N CYS A 18 5.076 -2.204 -2.626 1.00 1.44 N ATOM 245 CA CYS A 18 3.966 -2.503 -3.524 1.00 1.36 C ATOM 246 C CYS A 18 3.983 -1.576 -4.734 1.00 1.33 C ATOM 247 O CYS A 18 4.757 -0.619 -4.786 1.00 2.27 O ATOM 248 CB CYS A 18 2.637 -2.371 -2.778 1.00 2.19 C ATOM 249 SG CYS A 18 2.522 -3.420 -1.293 1.00 2.85 S ATOM 0 H CYS A 18 5.256 -1.208 -2.496 1.00 1.44 H new ATOM 0 HA CYS A 18 4.076 -3.528 -3.877 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.495 -1.330 -2.488 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.823 -2.627 -3.456 1.00 2.19 H new ATOM 254 N ARG A 19 3.124 -1.863 -5.708 1.00 0.99 N ATOM 255 CA ARG A 19 3.046 -1.055 -6.919 1.00 1.62 C ATOM 256 C ARG A 19 2.040 0.078 -6.752 1.00 1.24 C ATOM 257 O ARG A 19 0.856 -0.159 -6.516 1.00 1.80 O ATOM 258 CB ARG A 19 2.656 -1.925 -8.117 1.00 2.73 C ATOM 259 CG ARG A 19 3.718 -2.938 -8.516 1.00 3.50 C ATOM 260 CD ARG A 19 3.944 -3.976 -7.427 1.00 4.02 C ATOM 261 NE ARG A 19 4.782 -5.080 -7.889 1.00 4.81 N ATOM 262 CZ ARG A 19 4.955 -6.213 -7.210 1.00 5.57 C ATOM 263 NH1 ARG A 19 4.348 -6.395 -6.044 1.00 5.63 N ATOM 264 NH2 ARG A 19 5.735 -7.167 -7.700 1.00 6.47 N ATOM 0 H ARG A 19 2.473 -2.648 -5.682 1.00 0.99 H new ATOM 0 HA ARG A 19 4.030 -0.622 -7.099 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.732 -2.455 -7.883 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.446 -1.279 -8.969 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.417 -3.437 -9.437 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.654 -2.420 -8.725 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.413 -3.501 -6.565 1.00 4.02 H new ATOM 0 HD3 ARG A 19 2.983 -4.366 -7.093 1.00 4.02 H new ATOM 0 HE ARG A 19 5.262 -4.977 -8.783 1.00 4.81 H new ATOM 0 HH11 ARG A 19 3.745 -5.665 -5.663 1.00 5.63 H new ATOM 0 HH12 ARG A 19 4.484 -7.265 -5.528 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.202 -7.033 -8.597 1.00 6.47 H new ATOM 0 HH22 ARG A 19 5.868 -8.035 -7.180 1.00 6.47 H new ATOM 278 N ASP A 20 2.520 1.311 -6.880 1.00 0.93 N ATOM 279 CA ASP A 20 1.664 2.483 -6.741 1.00 1.08 C ATOM 280 C ASP A 20 1.070 2.883 -8.087 1.00 0.84 C ATOM 281 O ASP A 20 1.776 3.369 -8.971 1.00 1.04 O ATOM 282 CB ASP A 20 2.458 3.652 -6.154 1.00 2.00 C ATOM 283 CG ASP A 20 1.602 4.886 -5.944 1.00 2.82 C ATOM 284 OD1 ASP A 20 1.510 5.710 -6.878 1.00 3.19 O ATOM 285 OD2 ASP A 20 1.024 5.030 -4.846 1.00 3.46 O ATOM 0 H ASP A 20 3.497 1.524 -7.080 1.00 0.93 H new ATOM 0 HA ASP A 20 0.848 2.230 -6.064 1.00 1.08 H new ATOM 0 HB2 ASP A 20 2.894 3.350 -5.202 1.00 2.00 H new ATOM 0 HB3 ASP A 20 3.285 3.896 -6.820 1.00 2.00 H new ATOM 290 N THR A 21 -0.235 2.674 -8.236 1.00 0.99 N ATOM 291 CA THR A 21 -0.926 3.014 -9.474 1.00 1.20 C ATOM 292 C THR A 21 -1.451 4.446 -9.429 1.00 1.03 C ATOM 293 O THR A 21 -1.568 5.108 -10.460 1.00 1.48 O ATOM 294 CB THR A 21 -2.102 2.054 -9.741 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.639 0.699 -9.735 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.761 2.360 -11.079 1.00 2.19 C ATOM 0 H THR A 21 -0.834 2.271 -7.515 1.00 0.99 H new ATOM 0 HA THR A 21 -0.201 2.920 -10.282 1.00 1.20 H new ATOM 0 HB THR A 21 -2.839 2.192 -8.950 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.392 0.095 -9.904 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.588 1.669 -11.244 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.138 3.383 -11.073 1.00 2.19 H new ATOM 0 HG23 THR A 21 -2.029 2.248 -11.879 1.00 2.19 H new ATOM 304 N GLY A 22 -1.763 4.918 -8.227 1.00 0.81 N ATOM 305 CA GLY A 22 -2.268 6.268 -8.067 1.00 0.92 C ATOM 306 C GLY A 22 -2.097 6.786 -6.654 1.00 0.88 C ATOM 307 O GLY A 22 -1.111 6.474 -5.986 1.00 1.14 O ATOM 0 H GLY A 22 -1.675 4.389 -7.360 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.749 6.931 -8.759 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.324 6.292 -8.334 1.00 0.92 H new ATOM 311 N PHE A 23 -3.059 7.580 -6.194 1.00 1.07 N ATOM 312 CA PHE A 23 -3.010 8.142 -4.844 1.00 1.36 C ATOM 313 C PHE A 23 -3.692 7.216 -3.842 1.00 1.25 C ATOM 314 O PHE A 23 -4.904 7.006 -3.904 1.00 1.95 O ATOM 315 CB PHE A 23 -3.674 9.523 -4.816 1.00 1.93 C ATOM 316 CG PHE A 23 -4.781 9.650 -5.814 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.061 9.220 -5.508 1.00 2.69 C ATOM 318 CD2 PHE A 23 -4.532 10.168 -7.073 1.00 2.21 C ATOM 319 CE1 PHE A 23 -7.073 9.310 -6.440 1.00 3.30 C ATOM 320 CE2 PHE A 23 -5.538 10.253 -8.010 1.00 2.67 C ATOM 321 CZ PHE A 23 -6.809 9.824 -7.693 1.00 3.20 C ATOM 0 H PHE A 23 -3.882 7.850 -6.733 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.963 8.245 -4.560 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.067 9.713 -3.817 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.922 10.287 -5.013 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.269 8.810 -4.530 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -3.538 10.509 -7.323 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -8.070 8.979 -6.190 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -5.331 10.655 -8.991 1.00 2.67 H new ATOM 0 HZ PHE A 23 -7.599 9.890 -8.426 1.00 3.20 H new ATOM 349 N SER A 25 -3.293 3.893 -3.448 1.00 0.83 N ATOM 350 CA SER A 25 -3.757 2.702 -4.139 1.00 0.83 C ATOM 351 C SER A 25 -2.573 1.816 -4.501 1.00 0.74 C ATOM 352 O SER A 25 -2.190 1.715 -5.668 1.00 1.06 O ATOM 353 CB SER A 25 -4.539 3.081 -5.399 1.00 0.96 C ATOM 354 OG SER A 25 -5.670 3.872 -5.079 1.00 1.72 O ATOM 0 HA SER A 25 -4.422 2.151 -3.474 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.890 3.629 -6.082 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.858 2.177 -5.918 1.00 0.96 H new ATOM 0 HG SER A 25 -5.440 4.496 -4.359 1.00 1.72 H new ATOM 360 N CYS A 26 -1.998 1.178 -3.493 1.00 0.57 N ATOM 361 CA CYS A 26 -0.845 0.315 -3.695 1.00 0.56 C ATOM 362 C CYS A 26 -1.273 -1.118 -3.985 1.00 0.52 C ATOM 363 O CYS A 26 -1.936 -1.760 -3.171 1.00 0.76 O ATOM 364 CB CYS A 26 0.054 0.353 -2.461 1.00 0.82 C ATOM 365 SG CYS A 26 1.064 1.862 -2.316 1.00 1.98 S ATOM 0 H CYS A 26 -2.312 1.242 -2.525 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.291 0.683 -4.559 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.567 0.259 -1.570 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.716 -0.513 -2.481 1.00 0.82 H new ATOM 370 N ASP A 27 -0.884 -1.611 -5.155 1.00 0.57 N ATOM 371 CA ASP A 27 -1.218 -2.969 -5.565 1.00 0.82 C ATOM 372 C ASP A 27 -0.084 -3.925 -5.215 1.00 1.04 C ATOM 373 O ASP A 27 0.931 -3.980 -5.908 1.00 1.17 O ATOM 374 CB ASP A 27 -1.499 -3.017 -7.068 1.00 1.01 C ATOM 375 CG ASP A 27 -1.897 -4.402 -7.539 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.108 -4.706 -7.532 1.00 2.01 O ATOM 377 OD2 ASP A 27 -0.996 -5.182 -7.915 1.00 1.82 O ATOM 0 H ASP A 27 -0.335 -1.089 -5.838 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.115 -3.279 -5.029 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.295 -2.312 -7.308 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -0.611 -2.693 -7.611 1.00 1.01 H new ATOM 382 N CYS A 28 -0.265 -4.676 -4.136 1.00 1.41 N ATOM 383 CA CYS A 28 0.746 -5.626 -3.688 1.00 1.76 C ATOM 384 C CYS A 28 0.506 -7.005 -4.294 1.00 2.29 C ATOM 385 O CYS A 28 -0.217 -7.808 -3.668 1.00 2.84 O ATOM 386 CB CYS A 28 0.741 -5.718 -2.162 1.00 2.09 C ATOM 387 SG CYS A 28 0.613 -4.106 -1.320 1.00 2.38 S ATOM 388 OXT CYS A 28 1.041 -7.270 -5.391 1.00 2.62 O ATOM 0 H CYS A 28 -1.103 -4.646 -3.555 1.00 1.41 H new ATOM 0 HA CYS A 28 1.720 -5.269 -4.023 1.00 1.76 H new ATOM 0 HB2 CYS A 28 -0.093 -6.346 -1.849 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.655 -6.215 -1.836 1.00 2.09 H new