USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 12 MET CE :methyl -108:sc= -0.846 (180deg=-2.87!) USER MOD Set 1.2: A 25 GLN : amide:sc= -1.07 X(o=-1.9,f=-2.4) USER MOD Set 2.1: A 20 LYS NZ :NH3+ -174:sc= 1.25 (180deg=0) USER MOD Set 2.2: A 24 TYR OH : rot 96:sc= 1.05 USER MOD Single : A 1 GLU N :NH3+ 171:sc= 0.198 (180deg=-0.296!) USER MOD Single : A 2 ASN : amide:sc= -0.026 K(o=-0.026,f=-1.2!) USER MOD Single : A 4 SER OG : rot -93:sc= 0.278 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -71:sc= 0.811 USER MOD Single : A 22 THR OG1 : rot -48:sc= 0.655 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.039 11.481 -5.618 1.00 10.97 N ATOM 2 CA GLU A 1 12.568 11.633 -5.483 1.00 10.49 C ATOM 3 C GLU A 1 11.932 10.342 -4.950 1.00 9.37 C ATOM 4 O GLU A 1 10.752 10.323 -4.590 1.00 9.20 O ATOM 5 CB GLU A 1 11.939 11.998 -6.837 1.00 11.09 C ATOM 6 CG GLU A 1 11.963 10.868 -7.863 1.00 11.64 C ATOM 7 CD GLU A 1 13.364 10.512 -8.321 1.00 11.98 C ATOM 8 OE1 GLU A 1 14.073 9.806 -7.579 1.00 12.27 O ATOM 9 OE2 GLU A 1 13.777 10.964 -9.407 1.00 12.12 O ATOM 0 H1 GLU A 1 14.429 12.305 -6.120 1.00 10.97 H new ATOM 0 H2 GLU A 1 14.469 11.415 -4.673 1.00 10.97 H new ATOM 0 H3 GLU A 1 14.251 10.616 -6.156 1.00 10.97 H new ATOM 0 HA GLU A 1 12.378 12.437 -4.772 1.00 10.49 H new ATOM 0 HB2 GLU A 1 10.906 12.304 -6.674 1.00 11.09 H new ATOM 0 HB3 GLU A 1 12.465 12.859 -7.249 1.00 11.09 H new ATOM 0 HG2 GLU A 1 11.492 9.984 -7.433 1.00 11.64 H new ATOM 0 HG3 GLU A 1 11.367 11.158 -8.728 1.00 11.64 H new ATOM 18 N ASN A 2 12.725 9.277 -4.874 1.00 8.78 N ATOM 19 CA ASN A 2 12.196 7.959 -4.523 1.00 7.79 C ATOM 20 C ASN A 2 12.206 7.718 -3.017 1.00 7.65 C ATOM 21 O ASN A 2 11.934 6.609 -2.557 1.00 8.01 O ATOM 22 CB ASN A 2 12.973 6.849 -5.235 1.00 7.44 C ATOM 23 CG ASN A 2 12.700 6.819 -6.723 1.00 7.71 C ATOM 24 OD1 ASN A 2 11.623 7.200 -7.179 1.00 8.08 O ATOM 25 ND2 ASN A 2 13.666 6.348 -7.490 1.00 7.83 N ATOM 0 H ASN A 2 13.730 9.298 -5.049 1.00 8.78 H new ATOM 0 HA ASN A 2 11.159 7.938 -4.857 1.00 7.79 H new ATOM 0 HB2 ASN A 2 14.041 6.991 -5.067 1.00 7.44 H new ATOM 0 HB3 ASN A 2 12.707 5.886 -4.800 1.00 7.44 H new ATOM 0 HD21 ASN A 2 13.533 6.290 -8.500 1.00 7.83 H new ATOM 0 HD22 ASN A 2 14.545 6.042 -7.073 1.00 7.83 H new ATOM 32 N PHE A 3 12.488 8.761 -2.247 1.00 7.41 N ATOM 33 CA PHE A 3 12.469 8.664 -0.788 1.00 7.58 C ATOM 34 C PHE A 3 11.068 9.009 -0.270 1.00 7.13 C ATOM 35 O PHE A 3 10.884 9.395 0.881 1.00 7.38 O ATOM 36 CB PHE A 3 13.525 9.606 -0.185 1.00 7.90 C ATOM 37 CG PHE A 3 13.881 9.304 1.245 1.00 7.64 C ATOM 38 CD1 PHE A 3 14.616 8.176 1.568 1.00 7.41 C ATOM 39 CD2 PHE A 3 13.474 10.150 2.264 1.00 7.93 C ATOM 40 CE1 PHE A 3 14.943 7.898 2.882 1.00 7.55 C ATOM 41 CE2 PHE A 3 13.799 9.878 3.579 1.00 8.05 C ATOM 42 CZ PHE A 3 14.539 8.746 3.887 1.00 7.90 C ATOM 0 H PHE A 3 12.733 9.684 -2.605 1.00 7.41 H new ATOM 0 HA PHE A 3 12.711 7.645 -0.486 1.00 7.58 H new ATOM 0 HB2 PHE A 3 14.430 9.554 -0.791 1.00 7.90 H new ATOM 0 HB3 PHE A 3 13.158 10.631 -0.247 1.00 7.90 H new ATOM 0 HD1 PHE A 3 14.937 7.506 0.785 1.00 7.41 H new ATOM 0 HD2 PHE A 3 12.896 11.032 2.028 1.00 7.93 H new ATOM 0 HE1 PHE A 3 15.516 7.014 3.120 1.00 7.55 H new ATOM 0 HE2 PHE A 3 13.478 10.545 4.365 1.00 8.05 H new ATOM 0 HZ PHE A 3 14.797 8.531 4.913 1.00 7.90 H new ATOM 52 N SER A 4 10.079 8.815 -1.131 1.00 6.78 N ATOM 53 CA SER A 4 8.702 9.174 -0.841 1.00 6.66 C ATOM 54 C SER A 4 7.973 8.056 -0.090 1.00 5.87 C ATOM 55 O SER A 4 6.746 8.051 -0.009 1.00 6.04 O ATOM 56 CB SER A 4 7.994 9.496 -2.158 1.00 7.24 C ATOM 57 OG SER A 4 8.471 8.656 -3.203 1.00 7.87 O ATOM 0 H SER A 4 10.212 8.402 -2.054 1.00 6.78 H new ATOM 0 HA SER A 4 8.691 10.049 -0.190 1.00 6.66 H new ATOM 0 HB2 SER A 4 6.918 9.364 -2.040 1.00 7.24 H new ATOM 0 HB3 SER A 4 8.160 10.541 -2.420 1.00 7.24 H new ATOM 0 HG SER A 4 9.201 9.106 -3.677 1.00 7.87 H new ATOM 63 N GLY A 5 8.729 7.109 0.461 1.00 5.33 N ATOM 64 CA GLY A 5 8.127 6.039 1.239 1.00 4.84 C ATOM 65 C GLY A 5 8.362 4.671 0.623 1.00 4.13 C ATOM 66 O GLY A 5 8.362 3.657 1.320 1.00 4.49 O ATOM 0 H GLY A 5 9.745 7.063 0.383 1.00 5.33 H new ATOM 0 HA2 GLY A 5 8.536 6.054 2.249 1.00 4.84 H new ATOM 0 HA3 GLY A 5 7.055 6.216 1.326 1.00 4.84 H new ATOM 70 N GLY A 6 8.549 4.645 -0.687 1.00 3.56 N ATOM 71 CA GLY A 6 8.818 3.396 -1.371 1.00 3.26 C ATOM 72 C GLY A 6 7.980 3.234 -2.615 1.00 2.41 C ATOM 73 O GLY A 6 8.508 3.163 -3.723 1.00 2.70 O ATOM 0 H GLY A 6 8.519 5.467 -1.290 1.00 3.56 H new ATOM 0 HA2 GLY A 6 9.874 3.350 -1.638 1.00 3.26 H new ATOM 0 HA3 GLY A 6 8.624 2.564 -0.694 1.00 3.26 H new ATOM 77 N CYS A 7 6.672 3.164 -2.437 1.00 1.63 N ATOM 78 CA CYS A 7 5.776 3.082 -3.573 1.00 0.88 C ATOM 79 C CYS A 7 5.019 4.399 -3.707 1.00 0.58 C ATOM 80 O CYS A 7 5.149 5.284 -2.852 1.00 0.75 O ATOM 81 CB CYS A 7 4.812 1.894 -3.437 1.00 0.51 C ATOM 82 SG CYS A 7 4.231 1.229 -5.031 1.00 1.33 S ATOM 0 H CYS A 7 6.212 3.162 -1.526 1.00 1.63 H new ATOM 0 HA CYS A 7 6.359 2.913 -4.478 1.00 0.88 H new ATOM 0 HB2 CYS A 7 5.308 1.098 -2.881 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.949 2.204 -2.848 1.00 0.51 H new ATOM 87 N VAL A 8 4.244 4.533 -4.771 1.00 0.59 N ATOM 88 CA VAL A 8 3.590 5.791 -5.089 1.00 0.57 C ATOM 89 C VAL A 8 2.365 6.033 -4.215 1.00 0.57 C ATOM 90 O VAL A 8 1.886 5.122 -3.541 1.00 0.65 O ATOM 91 CB VAL A 8 3.198 5.843 -6.577 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.446 5.768 -7.445 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.230 4.717 -6.918 1.00 0.96 C ATOM 0 H VAL A 8 4.052 3.781 -5.432 1.00 0.59 H new ATOM 0 HA VAL A 8 4.308 6.585 -4.883 1.00 0.57 H new ATOM 0 HB VAL A 8 2.693 6.788 -6.775 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.161 5.805 -8.496 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.099 6.610 -7.216 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.973 4.835 -7.245 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.966 4.772 -7.974 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.702 3.756 -6.711 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.329 4.816 -6.313 1.00 0.96 H new ATOM 103 N ALA A 9 1.878 7.271 -4.226 1.00 0.73 N ATOM 104 CA ALA A 9 0.719 7.663 -3.428 1.00 0.90 C ATOM 105 C ALA A 9 -0.480 6.774 -3.726 1.00 0.93 C ATOM 106 O ALA A 9 -0.907 6.651 -4.875 1.00 1.91 O ATOM 107 CB ALA A 9 0.376 9.125 -3.680 1.00 1.18 C ATOM 0 H ALA A 9 2.273 8.027 -4.785 1.00 0.73 H new ATOM 0 HA ALA A 9 0.974 7.538 -2.376 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.490 9.404 -3.079 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.225 9.751 -3.406 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.146 9.268 -4.736 1.00 1.18 H new ATOM 113 N GLY A 10 -1.011 6.148 -2.685 1.00 0.53 N ATOM 114 CA GLY A 10 -2.118 5.232 -2.851 1.00 0.42 C ATOM 115 C GLY A 10 -1.667 3.793 -2.739 1.00 0.35 C ATOM 116 O GLY A 10 -2.456 2.899 -2.420 1.00 0.46 O ATOM 0 H GLY A 10 -0.691 6.260 -1.723 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.877 5.436 -2.096 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.583 5.394 -3.823 1.00 0.42 H new ATOM 120 N TYR A 11 -0.385 3.574 -2.994 1.00 0.31 N ATOM 121 CA TYR A 11 0.197 2.252 -2.910 1.00 0.30 C ATOM 122 C TYR A 11 1.116 2.138 -1.713 1.00 0.38 C ATOM 123 O TYR A 11 2.195 2.726 -1.675 1.00 0.60 O ATOM 124 CB TYR A 11 0.952 1.906 -4.187 1.00 0.31 C ATOM 125 CG TYR A 11 0.049 1.417 -5.289 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.516 0.151 -5.223 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.242 2.213 -6.388 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.348 -0.312 -6.220 1.00 0.35 C ATOM 129 CE2 TYR A 11 -1.074 1.759 -7.394 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.628 0.493 -7.304 1.00 0.38 C ATOM 131 OH TYR A 11 -2.465 0.031 -8.295 1.00 0.50 O ATOM 0 H TYR A 11 0.273 4.306 -3.263 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.619 1.540 -2.787 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.494 2.786 -4.532 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.696 1.140 -3.967 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.300 -0.483 -4.376 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.188 3.201 -6.458 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.778 -1.300 -6.152 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -1.291 2.388 -8.245 1.00 0.51 H new ATOM 0 HH TYR A 11 -2.562 0.717 -8.988 1.00 0.50 H new ATOM 141 N MET A 12 0.679 1.366 -0.742 1.00 0.41 N ATOM 142 CA MET A 12 1.458 1.131 0.455 1.00 0.48 C ATOM 143 C MET A 12 2.527 0.075 0.187 1.00 0.45 C ATOM 144 O MET A 12 2.244 -0.980 -0.385 1.00 0.59 O ATOM 145 CB MET A 12 0.539 0.701 1.602 1.00 0.57 C ATOM 146 CG MET A 12 -0.362 -0.476 1.251 1.00 0.63 C ATOM 147 SD MET A 12 -1.425 -0.977 2.620 1.00 1.00 S ATOM 148 CE MET A 12 -2.339 0.535 2.900 1.00 1.75 C ATOM 0 H MET A 12 -0.221 0.886 -0.759 1.00 0.41 H new ATOM 0 HA MET A 12 1.958 2.055 0.744 1.00 0.48 H new ATOM 0 HB2 MET A 12 1.149 0.436 2.466 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.081 1.548 1.897 1.00 0.57 H new ATOM 0 HG2 MET A 12 -0.982 -0.210 0.395 1.00 0.63 H new ATOM 0 HG3 MET A 12 0.255 -1.322 0.948 1.00 0.63 H new ATOM 0 HE1 MET A 12 -2.004 0.996 3.829 1.00 1.75 H new ATOM 0 HE2 MET A 12 -2.168 1.222 2.071 1.00 1.75 H new ATOM 0 HE3 MET A 12 -3.403 0.309 2.970 1.00 1.75 H new ATOM 158 N ARG A 13 3.760 0.374 0.571 1.00 0.52 N ATOM 159 CA ARG A 13 4.854 -0.573 0.415 1.00 0.53 C ATOM 160 C ARG A 13 4.826 -1.587 1.547 1.00 0.52 C ATOM 161 O ARG A 13 5.170 -1.276 2.685 1.00 0.83 O ATOM 162 CB ARG A 13 6.201 0.148 0.385 1.00 0.72 C ATOM 163 CG ARG A 13 7.017 -0.142 -0.865 1.00 1.27 C ATOM 164 CD ARG A 13 7.364 -1.622 -1.001 1.00 1.36 C ATOM 165 NE ARG A 13 8.052 -2.143 0.186 1.00 1.42 N ATOM 166 CZ ARG A 13 9.201 -2.822 0.148 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.810 -3.043 -1.010 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.737 -3.293 1.267 1.00 2.51 N ATOM 0 H ARG A 13 4.027 1.264 0.992 1.00 0.52 H new ATOM 0 HA ARG A 13 4.727 -1.093 -0.535 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.031 1.222 0.457 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.779 -0.143 1.262 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.458 0.180 -1.744 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.936 0.443 -0.840 1.00 1.27 H new ATOM 0 HD2 ARG A 13 6.451 -2.193 -1.169 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.996 -1.766 -1.877 1.00 1.36 H new ATOM 0 HE ARG A 13 7.626 -1.976 1.097 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.401 -2.694 -1.876 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.688 -3.562 -1.034 1.00 2.38 H new ATOM 0 HH21 ARG A 13 9.271 -3.137 2.161 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.615 -3.811 1.233 1.00 2.51 H new ATOM 182 N THR A 14 4.414 -2.796 1.220 1.00 0.37 N ATOM 183 CA THR A 14 4.228 -3.836 2.212 1.00 0.48 C ATOM 184 C THR A 14 5.556 -4.486 2.590 1.00 0.43 C ATOM 185 O THR A 14 6.540 -4.367 1.856 1.00 0.39 O ATOM 186 CB THR A 14 3.263 -4.905 1.674 1.00 0.64 C ATOM 187 OG1 THR A 14 3.833 -5.544 0.524 1.00 0.67 O ATOM 188 CG2 THR A 14 1.936 -4.273 1.290 1.00 0.80 C ATOM 0 H THR A 14 4.200 -3.084 0.265 1.00 0.37 H new ATOM 0 HA THR A 14 3.806 -3.377 3.106 1.00 0.48 H new ATOM 0 HB THR A 14 3.094 -5.644 2.457 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.838 -4.918 -0.230 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.263 -5.042 0.911 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.491 -3.801 2.166 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.101 -3.522 0.517 1.00 0.80 H new ATOM 196 N PRO A 15 5.602 -5.183 3.744 1.00 0.58 N ATOM 197 CA PRO A 15 6.786 -5.944 4.180 1.00 0.62 C ATOM 198 C PRO A 15 7.118 -7.090 3.226 1.00 0.64 C ATOM 199 O PRO A 15 8.145 -7.756 3.365 1.00 0.83 O ATOM 200 CB PRO A 15 6.381 -6.503 5.549 1.00 0.81 C ATOM 201 CG PRO A 15 5.228 -5.668 5.988 1.00 1.15 C ATOM 202 CD PRO A 15 4.514 -5.262 4.734 1.00 0.81 C ATOM 0 HA PRO A 15 7.677 -5.317 4.209 1.00 0.62 H new ATOM 0 HB2 PRO A 15 6.101 -7.554 5.478 1.00 0.81 H new ATOM 0 HB3 PRO A 15 7.205 -6.440 6.259 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.568 -6.230 6.649 1.00 1.15 H new ATOM 0 HG3 PRO A 15 5.568 -4.794 6.544 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.758 -5.992 4.445 1.00 0.81 H new ATOM 0 HD3 PRO A 15 4.005 -4.305 4.851 1.00 0.81 H new ATOM 210 N ASP A 16 6.237 -7.305 2.263 1.00 0.61 N ATOM 211 CA ASP A 16 6.423 -8.334 1.257 1.00 0.75 C ATOM 212 C ASP A 16 7.402 -7.848 0.195 1.00 0.71 C ATOM 213 O ASP A 16 8.253 -8.606 -0.282 1.00 0.95 O ATOM 214 CB ASP A 16 5.076 -8.667 0.610 1.00 0.90 C ATOM 215 CG ASP A 16 5.177 -9.718 -0.473 1.00 1.42 C ATOM 216 OD1 ASP A 16 5.611 -9.387 -1.593 1.00 2.10 O ATOM 217 OD2 ASP A 16 4.801 -10.881 -0.212 1.00 1.81 O ATOM 0 H ASP A 16 5.374 -6.771 2.158 1.00 0.61 H new ATOM 0 HA ASP A 16 6.827 -9.230 1.728 1.00 0.75 H new ATOM 0 HB2 ASP A 16 4.387 -9.013 1.380 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.650 -7.758 0.186 1.00 0.90 H new ATOM 222 N GLY A 17 7.298 -6.566 -0.138 1.00 0.52 N ATOM 223 CA GLY A 17 8.129 -5.993 -1.175 1.00 0.62 C ATOM 224 C GLY A 17 7.301 -5.317 -2.246 1.00 0.56 C ATOM 225 O GLY A 17 7.742 -4.359 -2.882 1.00 0.86 O ATOM 0 H GLY A 17 6.648 -5.911 0.297 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.814 -5.269 -0.734 1.00 0.62 H new ATOM 0 HA3 GLY A 17 8.739 -6.775 -1.626 1.00 0.62 H new ATOM 229 N ARG A 18 6.092 -5.811 -2.437 1.00 0.45 N ATOM 230 CA ARG A 18 5.191 -5.263 -3.438 1.00 0.49 C ATOM 231 C ARG A 18 4.306 -4.172 -2.842 1.00 0.38 C ATOM 232 O ARG A 18 4.292 -3.947 -1.625 1.00 0.50 O ATOM 233 CB ARG A 18 4.333 -6.382 -4.025 1.00 0.72 C ATOM 234 CG ARG A 18 3.559 -7.145 -2.972 1.00 1.54 C ATOM 235 CD ARG A 18 2.788 -8.309 -3.564 1.00 2.10 C ATOM 236 NE ARG A 18 2.243 -9.161 -2.514 1.00 2.61 N ATOM 237 CZ ARG A 18 1.604 -10.316 -2.727 1.00 3.23 C ATOM 238 NH1 ARG A 18 1.361 -10.733 -3.965 1.00 3.54 N ATOM 239 NH2 ARG A 18 1.213 -11.053 -1.696 1.00 3.91 N ATOM 0 H ARG A 18 5.708 -6.595 -1.910 1.00 0.45 H new ATOM 0 HA ARG A 18 5.787 -4.812 -4.231 1.00 0.49 H new ATOM 0 HB2 ARG A 18 3.634 -5.957 -4.746 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.973 -7.075 -4.572 1.00 0.72 H new ATOM 0 HG2 ARG A 18 4.248 -7.515 -2.213 1.00 1.54 H new ATOM 0 HG3 ARG A 18 2.866 -6.469 -2.471 1.00 1.54 H new ATOM 0 HD2 ARG A 18 1.978 -7.933 -4.190 1.00 2.10 H new ATOM 0 HD3 ARG A 18 3.444 -8.894 -4.209 1.00 2.10 H new ATOM 0 HE ARG A 18 2.357 -8.854 -1.548 1.00 2.61 H new ATOM 0 HH11 ARG A 18 1.663 -10.171 -4.761 1.00 3.54 H new ATOM 0 HH12 ARG A 18 0.873 -11.615 -4.119 1.00 3.54 H new ATOM 0 HH21 ARG A 18 1.400 -10.738 -0.744 1.00 3.91 H new ATOM 0 HH22 ARG A 18 0.725 -11.935 -1.855 1.00 3.91 H new ATOM 253 N CYS A 19 3.579 -3.496 -3.708 1.00 0.33 N ATOM 254 CA CYS A 19 2.694 -2.427 -3.302 1.00 0.36 C ATOM 255 C CYS A 19 1.270 -2.940 -3.157 1.00 0.39 C ATOM 256 O CYS A 19 0.815 -3.773 -3.942 1.00 0.56 O ATOM 257 CB CYS A 19 2.737 -1.307 -4.338 1.00 0.51 C ATOM 258 SG CYS A 19 4.417 -0.777 -4.803 1.00 0.57 S ATOM 0 H CYS A 19 3.586 -3.673 -4.712 1.00 0.33 H new ATOM 0 HA CYS A 19 3.025 -2.044 -2.337 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.212 -1.637 -5.234 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.192 -0.447 -3.948 1.00 0.51 H new ATOM 263 N LYS A 20 0.582 -2.449 -2.143 1.00 0.36 N ATOM 264 CA LYS A 20 -0.815 -2.765 -1.940 1.00 0.44 C ATOM 265 C LYS A 20 -1.623 -1.483 -2.041 1.00 0.37 C ATOM 266 O LYS A 20 -1.240 -0.457 -1.487 1.00 0.34 O ATOM 267 CB LYS A 20 -1.034 -3.428 -0.576 1.00 0.58 C ATOM 268 CG LYS A 20 -2.475 -3.836 -0.327 1.00 1.13 C ATOM 269 CD LYS A 20 -2.677 -4.428 1.056 1.00 1.45 C ATOM 270 CE LYS A 20 -4.111 -4.893 1.238 1.00 2.03 C ATOM 271 NZ LYS A 20 -4.351 -5.509 2.571 1.00 2.73 N ATOM 0 H LYS A 20 0.976 -1.823 -1.441 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.140 -3.470 -2.705 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.397 -4.309 -0.503 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.718 -2.740 0.209 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.122 -2.967 -0.445 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.779 -4.564 -1.079 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -1.997 -5.267 1.200 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.432 -3.684 1.814 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -4.783 -4.044 1.108 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.356 -5.615 0.459 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -5.314 -5.899 2.605 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.663 -6.272 2.730 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.244 -4.787 3.312 1.00 2.73 H new ATOM 285 N PRO A 21 -2.722 -1.494 -2.783 1.00 0.42 N ATOM 286 CA PRO A 21 -3.557 -0.318 -2.923 1.00 0.42 C ATOM 287 C PRO A 21 -4.598 -0.181 -1.811 1.00 0.36 C ATOM 288 O PRO A 21 -5.441 -1.057 -1.610 1.00 0.36 O ATOM 289 CB PRO A 21 -4.224 -0.550 -4.260 1.00 0.53 C ATOM 290 CG PRO A 21 -4.356 -2.034 -4.374 1.00 0.57 C ATOM 291 CD PRO A 21 -3.223 -2.631 -3.577 1.00 0.53 C ATOM 0 HA PRO A 21 -2.981 0.605 -2.859 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.198 -0.063 -4.305 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.626 -0.143 -5.075 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.319 -2.368 -3.988 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.304 -2.348 -5.416 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.567 -3.445 -2.939 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.448 -3.040 -4.226 1.00 0.53 H new ATOM 299 N THR A 22 -4.556 0.944 -1.117 1.00 0.42 N ATOM 300 CA THR A 22 -5.465 1.198 -0.004 1.00 0.47 C ATOM 301 C THR A 22 -6.881 1.525 -0.500 1.00 0.38 C ATOM 302 O THR A 22 -7.753 1.926 0.281 1.00 0.42 O ATOM 303 CB THR A 22 -4.931 2.353 0.876 1.00 0.70 C ATOM 304 OG1 THR A 22 -5.779 2.555 2.009 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.827 3.642 0.074 1.00 1.11 C ATOM 0 H THR A 22 -3.899 1.702 -1.304 1.00 0.42 H new ATOM 0 HA THR A 22 -5.518 0.289 0.594 1.00 0.47 H new ATOM 0 HB THR A 22 -3.935 2.076 1.223 1.00 0.70 H new ATOM 0 HG1 THR A 22 -6.714 2.590 1.716 1.00 1.58 H new ATOM 0 HG21 THR A 22 -4.449 4.439 0.714 1.00 1.11 H new ATOM 0 HG22 THR A 22 -4.145 3.495 -0.764 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.812 3.916 -0.304 1.00 1.11 H new ATOM 313 N PHE A 23 -7.126 1.304 -1.789 1.00 0.36 N ATOM 314 CA PHE A 23 -8.401 1.679 -2.387 1.00 0.43 C ATOM 315 C PHE A 23 -9.525 0.850 -1.780 1.00 0.34 C ATOM 316 O PHE A 23 -10.606 1.360 -1.485 1.00 0.43 O ATOM 317 CB PHE A 23 -8.379 1.515 -3.918 1.00 0.58 C ATOM 318 CG PHE A 23 -8.756 0.145 -4.421 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.785 -0.836 -4.575 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.070 -0.166 -4.731 1.00 0.73 C ATOM 321 CE1 PHE A 23 -8.114 -2.096 -5.030 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.406 -1.428 -5.184 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.477 -2.372 -5.358 1.00 0.81 C ATOM 0 H PHE A 23 -6.464 0.871 -2.433 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.576 2.733 -2.172 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.059 2.245 -4.356 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.379 1.755 -4.279 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.757 -0.609 -4.335 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.839 0.584 -4.618 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.357 -2.859 -5.136 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.439 -1.655 -5.401 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.755 -3.341 -5.745 1.00 0.81 H new ATOM 333 N TYR A 24 -9.266 -0.427 -1.557 1.00 0.32 N ATOM 334 CA TYR A 24 -10.296 -1.290 -1.026 1.00 0.47 C ATOM 335 C TYR A 24 -10.378 -1.118 0.482 1.00 0.45 C ATOM 336 O TYR A 24 -11.317 -1.568 1.119 1.00 0.65 O ATOM 337 CB TYR A 24 -10.065 -2.755 -1.419 1.00 0.90 C ATOM 338 CG TYR A 24 -9.271 -3.553 -0.418 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.897 -4.215 0.621 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.890 -3.638 -0.514 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.170 -4.942 1.540 1.00 2.25 C ATOM 342 CE2 TYR A 24 -7.152 -4.365 0.397 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.822 -5.038 1.428 1.00 2.37 C ATOM 344 OH TYR A 24 -7.072 -5.744 2.349 1.00 3.35 O ATOM 0 H TYR A 24 -8.368 -0.879 -1.732 1.00 0.32 H new ATOM 0 HA TYR A 24 -11.253 -1.001 -1.461 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -11.032 -3.236 -1.563 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.549 -2.783 -2.379 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.972 -4.162 0.715 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -7.383 -3.125 -1.318 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.677 -5.438 2.354 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -6.076 -4.415 0.317 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.911 -6.651 2.014 1.00 3.35 H new ATOM 354 N GLN A 25 -9.396 -0.432 1.043 1.00 0.43 N ATOM 355 CA GLN A 25 -9.376 -0.183 2.472 1.00 0.67 C ATOM 356 C GLN A 25 -10.150 1.085 2.801 1.00 0.70 C ATOM 357 O GLN A 25 -10.505 1.324 3.952 1.00 0.96 O ATOM 358 CB GLN A 25 -7.940 -0.088 2.971 1.00 0.79 C ATOM 359 CG GLN A 25 -7.146 -1.362 2.726 1.00 0.91 C ATOM 360 CD GLN A 25 -5.728 -1.296 3.255 1.00 1.32 C ATOM 361 OE1 GLN A 25 -4.820 -1.909 2.699 1.00 1.87 O ATOM 362 NE2 GLN A 25 -5.533 -0.569 4.341 1.00 2.12 N ATOM 0 H GLN A 25 -8.606 -0.039 0.532 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.860 -1.017 2.980 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.442 0.746 2.476 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.945 0.132 4.039 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -7.663 -2.200 3.195 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -7.118 -1.564 1.655 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -6.315 -0.075 4.772 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.601 -0.501 4.749 1.00 2.12 H new ATOM 371 N LEU A 26 -10.394 1.912 1.790 1.00 0.59 N ATOM 372 CA LEU A 26 -11.268 3.066 1.968 1.00 0.83 C ATOM 373 C LEU A 26 -12.717 2.696 1.664 1.00 0.81 C ATOM 374 O LEU A 26 -13.646 3.318 2.187 1.00 1.07 O ATOM 375 CB LEU A 26 -10.809 4.265 1.117 1.00 1.04 C ATOM 376 CG LEU A 26 -10.618 4.017 -0.383 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.900 4.272 -1.161 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.483 4.870 -0.922 1.00 1.17 C ATOM 0 H LEU A 26 -10.006 1.808 0.853 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.206 3.371 3.013 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.538 5.066 1.238 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.865 4.628 1.524 1.00 1.04 H new ATOM 0 HG LEU A 26 -10.359 2.967 -0.516 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.726 4.086 -2.221 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.683 3.606 -0.800 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -12.211 5.307 -1.021 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -9.361 4.681 -1.989 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.713 5.924 -0.764 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.559 4.618 -0.401 1.00 1.17 H new ATOM 390 N ILE A 27 -12.917 1.694 0.815 1.00 0.57 N ATOM 391 CA ILE A 27 -14.267 1.200 0.550 1.00 0.65 C ATOM 392 C ILE A 27 -14.697 0.138 1.563 1.00 0.74 C ATOM 393 O ILE A 27 -15.807 0.198 2.092 1.00 1.01 O ATOM 394 CB ILE A 27 -14.422 0.647 -0.880 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.230 -0.222 -1.254 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.598 1.794 -1.865 1.00 1.53 C ATOM 397 CD1 ILE A 27 -13.254 -0.702 -2.683 1.00 1.59 C ATOM 0 H ILE A 27 -12.176 1.213 0.305 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.922 2.065 0.652 1.00 0.65 H new ATOM 0 HB ILE A 27 -15.312 0.020 -0.921 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.313 0.343 -1.085 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.199 -1.086 -0.590 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.707 1.394 -2.873 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.489 2.365 -1.603 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.725 2.445 -1.825 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -12.374 -1.315 -2.876 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -14.153 -1.295 -2.853 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -13.253 0.156 -3.355 1.00 1.59 H new ATOM 409 N THR A 28 -13.833 -0.833 1.830 1.00 0.76 N ATOM 410 CA THR A 28 -14.139 -1.879 2.789 1.00 1.06 C ATOM 411 C THR A 28 -13.847 -1.396 4.208 1.00 1.57 C ATOM 412 O THR A 28 -12.664 -1.388 4.603 1.00 2.06 O ATOM 413 CB THR A 28 -13.332 -3.167 2.499 1.00 1.31 C ATOM 414 OG1 THR A 28 -13.607 -3.633 1.167 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.666 -4.260 3.502 1.00 1.54 C ATOM 416 OXT THR A 28 -14.805 -1.023 4.916 1.00 2.21 O ATOM 0 H THR A 28 -12.915 -0.915 1.394 1.00 0.76 H new ATOM 0 HA THR A 28 -15.199 -2.114 2.696 1.00 1.06 H new ATOM 0 HB THR A 28 -12.272 -2.928 2.589 1.00 1.31 H new ATOM 0 HG1 THR A 28 -13.091 -4.447 0.992 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.084 -5.153 3.274 1.00 1.54 H new ATOM 0 HG22 THR A 28 -13.425 -3.917 4.508 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.729 -4.495 3.444 1.00 1.54 H new TER 424 THR A 28