USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 6 CYS SG : rot 60:sc= 2.22 USER MOD Set 1.2: A 9 CYS SG : rot -31:sc= -0.15 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 0.0169 X(o=1.2,f=0.83) USER MOD Set 1.4: A 26 CYS SG : rot 160:sc= -0.894! USER MOD Single : A 5 CYS SG : rot 180:sc=-0.00294 USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0.814 (180deg=0.768) USER MOD Single : A 10 GLN : amide:sc= -1.05 K(o=-1.1,f=-0.0022) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -160:sc= -0.168 (180deg=-0.785) USER MOD Single : A 18 THR OG1 : rot 54:sc= -0.199 USER MOD Single : A 20 GLN : amide:sc= -0.936 K(o=-0.94,f=0) USER MOD Single : A 24 MET CE :methyl -131:sc= 0 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -6.872 -2.059 -0.727 1.00 0.35 N ATOM 38 CA PHE A 4 -5.868 -1.928 -1.773 1.00 0.34 C ATOM 39 C PHE A 4 -4.576 -2.595 -1.328 1.00 0.40 C ATOM 40 O PHE A 4 -4.055 -2.298 -0.254 1.00 0.69 O ATOM 41 CB PHE A 4 -5.618 -0.454 -2.097 1.00 0.43 C ATOM 42 CG PHE A 4 -6.858 0.304 -2.477 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.387 0.191 -3.753 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.493 1.127 -1.562 1.00 0.47 C ATOM 45 CE1 PHE A 4 -8.526 0.885 -4.108 1.00 0.75 C ATOM 46 CE2 PHE A 4 -8.633 1.825 -1.915 1.00 0.58 C ATOM 47 CZ PHE A 4 -9.153 1.707 -3.173 1.00 0.63 C ATOM 0 HA PHE A 4 -6.233 -2.419 -2.675 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.162 0.026 -1.231 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.899 -0.388 -2.914 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -6.903 -0.447 -4.477 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.094 1.225 -0.563 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -8.930 0.792 -5.105 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.115 2.467 -1.193 1.00 0.58 H new ATOM 0 HZ PHE A 4 -10.047 2.249 -3.442 1.00 0.63 H new ATOM 57 N CYS A 5 -4.068 -3.496 -2.145 1.00 0.23 N ATOM 58 CA CYS A 5 -2.952 -4.338 -1.738 1.00 0.22 C ATOM 59 C CYS A 5 -1.629 -3.830 -2.300 1.00 0.22 C ATOM 60 O CYS A 5 -1.553 -3.381 -3.446 1.00 0.25 O ATOM 61 CB CYS A 5 -3.200 -5.777 -2.186 1.00 0.25 C ATOM 62 SG CYS A 5 -4.806 -6.434 -1.676 1.00 1.61 S ATOM 0 H CYS A 5 -4.406 -3.666 -3.092 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.882 -4.303 -0.651 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -3.126 -5.827 -3.272 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -2.413 -6.414 -1.783 1.00 0.25 H new ATOM 0 HG CYS A 5 -4.930 -7.656 -2.101 1.00 1.61 H new ATOM 68 N CYS A 6 -0.597 -3.884 -1.468 1.00 0.22 N ATOM 69 CA CYS A 6 0.754 -3.526 -1.871 1.00 0.24 C ATOM 70 C CYS A 6 1.322 -4.575 -2.827 1.00 0.30 C ATOM 71 O CYS A 6 1.175 -5.776 -2.604 1.00 0.36 O ATOM 72 CB CYS A 6 1.655 -3.374 -0.636 1.00 0.26 C ATOM 73 SG CYS A 6 3.412 -3.198 -1.028 1.00 0.37 S ATOM 0 H CYS A 6 -0.675 -4.178 -0.494 1.00 0.22 H new ATOM 0 HA CYS A 6 0.720 -2.570 -2.394 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.331 -2.503 -0.067 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.522 -4.243 0.008 1.00 0.26 H new ATOM 0 HG CYS A 6 3.588 -2.143 -1.766 1.00 0.37 H new ATOM 78 N PRO A 7 1.963 -4.124 -3.916 1.00 0.39 N ATOM 79 CA PRO A 7 2.539 -5.006 -4.936 1.00 0.51 C ATOM 80 C PRO A 7 3.913 -5.561 -4.549 1.00 0.62 C ATOM 81 O PRO A 7 4.630 -6.098 -5.391 1.00 0.89 O ATOM 82 CB PRO A 7 2.671 -4.097 -6.170 1.00 0.60 C ATOM 83 CG PRO A 7 2.128 -2.758 -5.768 1.00 0.61 C ATOM 84 CD PRO A 7 2.149 -2.717 -4.269 1.00 0.48 C ATOM 0 HA PRO A 7 1.914 -5.885 -5.091 1.00 0.51 H new ATOM 0 HB2 PRO A 7 3.712 -4.016 -6.483 1.00 0.60 H new ATOM 0 HB3 PRO A 7 2.115 -4.504 -7.014 1.00 0.60 H new ATOM 0 HG2 PRO A 7 2.733 -1.954 -6.186 1.00 0.61 H new ATOM 0 HG3 PRO A 7 1.114 -2.623 -6.145 1.00 0.61 H new ATOM 0 HD2 PRO A 7 3.090 -2.323 -3.886 1.00 0.48 H new ATOM 0 HD3 PRO A 7 1.354 -2.089 -3.868 1.00 0.48 H new ATOM 92 N LYS A 8 4.279 -5.423 -3.283 1.00 0.50 N ATOM 93 CA LYS A 8 5.547 -5.951 -2.793 1.00 0.67 C ATOM 94 C LYS A 8 5.295 -6.874 -1.607 1.00 0.67 C ATOM 95 O LYS A 8 5.383 -8.093 -1.729 1.00 1.05 O ATOM 96 CB LYS A 8 6.502 -4.817 -2.391 1.00 0.81 C ATOM 97 CG LYS A 8 6.803 -3.835 -3.513 1.00 1.10 C ATOM 98 CD LYS A 8 7.874 -2.839 -3.102 1.00 1.30 C ATOM 99 CE LYS A 8 8.127 -1.805 -4.189 1.00 1.84 C ATOM 100 NZ LYS A 8 9.293 -0.935 -3.867 1.00 2.32 N ATOM 0 H LYS A 8 3.717 -4.950 -2.575 1.00 0.50 H new ATOM 0 HA LYS A 8 6.019 -6.516 -3.597 1.00 0.67 H new ATOM 0 HB2 LYS A 8 6.070 -4.272 -1.551 1.00 0.81 H new ATOM 0 HB3 LYS A 8 7.439 -5.251 -2.041 1.00 0.81 H new ATOM 0 HG2 LYS A 8 7.131 -4.380 -4.398 1.00 1.10 H new ATOM 0 HG3 LYS A 8 5.893 -3.301 -3.786 1.00 1.10 H new ATOM 0 HD2 LYS A 8 7.570 -2.335 -2.184 1.00 1.30 H new ATOM 0 HD3 LYS A 8 8.800 -3.370 -2.882 1.00 1.30 H new ATOM 0 HE2 LYS A 8 8.303 -2.311 -5.138 1.00 1.84 H new ATOM 0 HE3 LYS A 8 7.238 -1.188 -4.317 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 9.351 -0.161 -4.560 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 9.177 -0.538 -2.913 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 10.167 -1.498 -3.903 1.00 2.32 H new ATOM 114 N CYS A 9 4.981 -6.280 -0.464 1.00 0.48 N ATOM 115 CA CYS A 9 4.565 -7.033 0.710 1.00 0.43 C ATOM 116 C CYS A 9 3.055 -7.187 0.701 1.00 0.32 C ATOM 117 O CYS A 9 2.360 -6.441 0.008 1.00 0.34 O ATOM 118 CB CYS A 9 4.983 -6.303 1.985 1.00 0.54 C ATOM 119 SG CYS A 9 4.140 -4.701 2.216 1.00 0.50 S ATOM 0 H CYS A 9 5.007 -5.270 -0.325 1.00 0.48 H new ATOM 0 HA CYS A 9 5.042 -8.013 0.686 1.00 0.43 H new ATOM 0 HB2 CYS A 9 4.776 -6.941 2.844 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.060 -6.138 1.963 1.00 0.54 H new ATOM 0 HG CYS A 9 3.886 -4.173 1.056 1.00 0.50 H new ATOM 124 N GLN A 10 2.541 -8.125 1.478 1.00 0.40 N ATOM 125 CA GLN A 10 1.101 -8.284 1.596 1.00 0.47 C ATOM 126 C GLN A 10 0.546 -7.243 2.563 1.00 0.45 C ATOM 127 O GLN A 10 0.256 -7.536 3.723 1.00 0.71 O ATOM 128 CB GLN A 10 0.725 -9.699 2.053 1.00 0.70 C ATOM 129 CG GLN A 10 -0.771 -9.968 2.003 1.00 1.44 C ATOM 130 CD GLN A 10 -1.137 -11.379 2.420 1.00 2.30 C ATOM 131 OE1 GLN A 10 -2.215 -11.616 2.968 1.00 2.94 O ATOM 132 NE2 GLN A 10 -0.252 -12.328 2.155 1.00 3.01 N ATOM 0 H GLN A 10 3.092 -8.782 2.031 1.00 0.40 H new ATOM 0 HA GLN A 10 0.659 -8.133 0.611 1.00 0.47 H new ATOM 0 HB2 GLN A 10 1.239 -10.425 1.424 1.00 0.70 H new ATOM 0 HB3 GLN A 10 1.081 -9.851 3.072 1.00 0.70 H new ATOM 0 HG2 GLN A 10 -1.283 -9.259 2.653 1.00 1.44 H new ATOM 0 HG3 GLN A 10 -1.132 -9.790 0.990 1.00 1.44 H new ATOM 0 HE21 GLN A 10 0.629 -12.091 1.700 1.00 3.01 H new ATOM 0 HE22 GLN A 10 -0.452 -13.296 2.406 1.00 3.01 H new ATOM 141 N TYR A 11 0.465 -6.011 2.087 1.00 0.25 N ATOM 142 CA TYR A 11 -0.094 -4.919 2.867 1.00 0.23 C ATOM 143 C TYR A 11 -1.407 -4.476 2.248 1.00 0.25 C ATOM 144 O TYR A 11 -1.476 -4.232 1.046 1.00 0.34 O ATOM 145 CB TYR A 11 0.886 -3.740 2.927 1.00 0.23 C ATOM 146 CG TYR A 11 0.373 -2.551 3.715 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.495 -2.508 5.098 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.240 -1.477 3.077 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.021 -1.433 5.823 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.714 -0.398 3.796 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.582 -0.379 5.168 1.00 0.26 C ATOM 152 OH TYR A 11 -1.063 0.692 5.889 1.00 0.31 O ATOM 0 H TYR A 11 0.782 -5.741 1.156 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.272 -5.267 3.885 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.821 -4.081 3.371 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.114 -3.418 1.911 1.00 0.23 H new ATOM 0 HD1 TYR A 11 0.969 -3.329 5.615 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.347 -1.488 2.002 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.122 -1.417 6.898 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -1.186 0.428 3.285 1.00 0.20 H new ATOM 0 HH TYR A 11 -1.457 1.348 5.277 1.00 0.31 H new ATOM 162 N GLN A 12 -2.441 -4.385 3.061 1.00 0.34 N ATOM 163 CA GLN A 12 -3.744 -3.966 2.580 1.00 0.43 C ATOM 164 C GLN A 12 -4.120 -2.624 3.190 1.00 0.37 C ATOM 165 O GLN A 12 -4.104 -2.462 4.409 1.00 0.70 O ATOM 166 CB GLN A 12 -4.793 -5.028 2.917 1.00 0.70 C ATOM 167 CG GLN A 12 -4.464 -6.397 2.341 1.00 1.09 C ATOM 168 CD GLN A 12 -5.449 -7.467 2.761 1.00 1.61 C ATOM 169 OE1 GLN A 12 -5.272 -8.120 3.789 1.00 2.41 O ATOM 170 NE2 GLN A 12 -6.487 -7.660 1.966 1.00 2.14 N ATOM 0 H GLN A 12 -2.405 -4.596 4.058 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.705 -3.852 1.497 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -4.884 -5.109 4.000 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -5.763 -4.705 2.539 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -4.447 -6.333 1.253 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -3.463 -6.688 2.659 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -6.596 -7.096 1.123 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -7.180 -8.373 2.195 1.00 2.14 H new ATOM 179 N ALA A 13 -4.424 -1.657 2.341 1.00 0.18 N ATOM 180 CA ALA A 13 -4.808 -0.332 2.794 1.00 0.17 C ATOM 181 C ALA A 13 -6.251 -0.033 2.412 1.00 0.19 C ATOM 182 O ALA A 13 -6.624 -0.138 1.246 1.00 0.27 O ATOM 183 CB ALA A 13 -3.877 0.721 2.210 1.00 0.30 C ATOM 0 H ALA A 13 -4.412 -1.767 1.327 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.726 -0.304 3.881 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.179 1.708 2.560 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.854 0.520 2.530 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.930 0.690 1.122 1.00 0.30 H new ATOM 189 N PRO A 14 -7.088 0.335 3.388 1.00 0.18 N ATOM 190 CA PRO A 14 -8.496 0.662 3.145 1.00 0.22 C ATOM 191 C PRO A 14 -8.647 2.008 2.436 1.00 0.17 C ATOM 192 O PRO A 14 -9.635 2.258 1.744 1.00 0.23 O ATOM 193 CB PRO A 14 -9.108 0.726 4.554 1.00 0.33 C ATOM 194 CG PRO A 14 -8.060 0.187 5.475 1.00 0.62 C ATOM 195 CD PRO A 14 -6.746 0.457 4.807 1.00 0.24 C ATOM 0 HA PRO A 14 -8.981 -0.069 2.498 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.374 1.749 4.819 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -10.022 0.134 4.611 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -8.110 0.673 6.450 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -8.200 -0.881 5.644 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -6.362 1.448 5.049 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -5.983 -0.262 5.105 1.00 0.24 H new ATOM 203 N ASP A 15 -7.662 2.874 2.627 1.00 0.16 N ATOM 204 CA ASP A 15 -7.657 4.193 2.006 1.00 0.20 C ATOM 205 C ASP A 15 -6.653 4.237 0.861 1.00 0.16 C ATOM 206 O ASP A 15 -5.541 3.720 0.984 1.00 0.16 O ATOM 207 CB ASP A 15 -7.328 5.265 3.048 1.00 0.33 C ATOM 208 CG ASP A 15 -7.108 6.637 2.441 1.00 1.02 C ATOM 209 OD1 ASP A 15 -8.080 7.239 1.942 1.00 1.15 O ATOM 210 OD2 ASP A 15 -5.958 7.116 2.457 1.00 1.98 O ATOM 0 H ASP A 15 -6.848 2.685 3.213 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.649 4.393 1.601 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -8.141 5.321 3.772 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -6.433 4.969 3.595 1.00 0.33 H new ATOM 215 N MET A 16 -7.045 4.860 -0.244 1.00 0.21 N ATOM 216 CA MET A 16 -6.213 4.895 -1.443 1.00 0.24 C ATOM 217 C MET A 16 -4.950 5.721 -1.217 1.00 0.18 C ATOM 218 O MET A 16 -3.864 5.343 -1.660 1.00 0.24 O ATOM 219 CB MET A 16 -7.008 5.455 -2.626 1.00 0.36 C ATOM 220 CG MET A 16 -6.239 5.443 -3.940 1.00 0.43 C ATOM 221 SD MET A 16 -7.222 6.030 -5.334 1.00 1.27 S ATOM 222 CE MET A 16 -8.536 4.810 -5.364 1.00 1.96 C ATOM 0 H MET A 16 -7.935 5.349 -0.336 1.00 0.21 H new ATOM 0 HA MET A 16 -5.910 3.873 -1.671 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.923 4.874 -2.745 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.307 6.478 -2.400 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.350 6.066 -3.841 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.896 4.429 -4.145 1.00 0.43 H new ATOM 0 HE1 MET A 16 -9.011 4.811 -6.345 1.00 1.96 H new ATOM 0 HE2 MET A 16 -8.120 3.823 -5.163 1.00 1.96 H new ATOM 0 HE3 MET A 16 -9.277 5.054 -4.602 1.00 1.96 H new ATOM 232 N ASP A 17 -5.091 6.837 -0.512 1.00 0.19 N ATOM 233 CA ASP A 17 -3.951 7.702 -0.225 1.00 0.29 C ATOM 234 C ASP A 17 -2.983 7.003 0.713 1.00 0.21 C ATOM 235 O ASP A 17 -1.770 7.065 0.527 1.00 0.19 O ATOM 236 CB ASP A 17 -4.410 9.024 0.391 1.00 0.49 C ATOM 237 CG ASP A 17 -5.189 9.880 -0.583 1.00 1.32 C ATOM 238 OD1 ASP A 17 -4.560 10.623 -1.361 1.00 1.42 O ATOM 239 OD2 ASP A 17 -6.441 9.816 -0.570 1.00 2.25 O ATOM 0 H ASP A 17 -5.978 7.164 -0.130 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.444 7.917 -1.166 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.029 8.818 1.264 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -3.540 9.579 0.741 1.00 0.49 H new ATOM 244 N THR A 18 -3.535 6.330 1.713 1.00 0.20 N ATOM 245 CA THR A 18 -2.747 5.541 2.650 1.00 0.21 C ATOM 246 C THR A 18 -1.888 4.515 1.909 1.00 0.15 C ATOM 247 O THR A 18 -0.724 4.304 2.255 1.00 0.17 O ATOM 248 CB THR A 18 -3.663 4.819 3.659 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.498 5.777 4.323 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.852 4.044 4.693 1.00 0.40 C ATOM 0 H THR A 18 -4.538 6.315 1.897 1.00 0.20 H new ATOM 0 HA THR A 18 -2.092 6.224 3.191 1.00 0.21 H new ATOM 0 HB THR A 18 -4.278 4.108 3.108 1.00 0.30 H new ATOM 0 HG1 THR A 18 -4.979 6.309 3.656 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.529 3.547 5.388 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.238 3.298 4.189 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.209 4.732 5.242 1.00 0.40 H new ATOM 258 N LEU A 19 -2.464 3.892 0.880 1.00 0.13 N ATOM 259 CA LEU A 19 -1.726 2.953 0.041 1.00 0.17 C ATOM 260 C LEU A 19 -0.554 3.661 -0.625 1.00 0.15 C ATOM 261 O LEU A 19 0.578 3.177 -0.587 1.00 0.19 O ATOM 262 CB LEU A 19 -2.634 2.356 -1.037 1.00 0.24 C ATOM 263 CG LEU A 19 -1.933 1.416 -2.022 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.610 0.086 -1.360 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.784 1.215 -3.267 1.00 0.41 C ATOM 0 H LEU A 19 -3.439 4.022 0.609 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.357 2.148 0.676 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.442 1.811 -0.550 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.092 3.171 -1.598 1.00 0.24 H new ATOM 0 HG LEU A 19 -0.993 1.875 -2.326 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.112 -0.566 -2.078 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.953 0.254 -0.507 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.533 -0.385 -1.020 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.269 0.544 -3.955 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.743 0.780 -2.986 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -2.950 2.176 -3.753 1.00 0.41 H new ATOM 277 N GLN A 20 -0.838 4.815 -1.221 1.00 0.14 N ATOM 278 CA GLN A 20 0.179 5.594 -1.915 1.00 0.19 C ATOM 279 C GLN A 20 1.307 5.989 -0.969 1.00 0.14 C ATOM 280 O GLN A 20 2.479 5.816 -1.295 1.00 0.16 O ATOM 281 CB GLN A 20 -0.436 6.846 -2.547 1.00 0.30 C ATOM 282 CG GLN A 20 -1.482 6.537 -3.605 1.00 1.22 C ATOM 283 CD GLN A 20 -2.084 7.782 -4.230 1.00 1.62 C ATOM 284 OE1 GLN A 20 -2.476 7.774 -5.397 1.00 2.27 O ATOM 285 NE2 GLN A 20 -2.167 8.857 -3.462 1.00 2.07 N ATOM 0 H GLN A 20 -1.769 5.232 -1.236 1.00 0.14 H new ATOM 0 HA GLN A 20 0.594 4.968 -2.705 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.890 7.453 -1.764 1.00 0.30 H new ATOM 0 HB3 GLN A 20 0.357 7.445 -2.995 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -1.030 5.928 -4.387 1.00 1.22 H new ATOM 0 HG3 GLN A 20 -2.278 5.942 -3.157 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -1.831 8.823 -2.500 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -2.567 9.719 -3.833 1.00 2.07 H new ATOM 294 N ILE A 21 0.946 6.504 0.203 1.00 0.12 N ATOM 295 CA ILE A 21 1.930 6.881 1.216 1.00 0.14 C ATOM 296 C ILE A 21 2.812 5.690 1.572 1.00 0.09 C ATOM 297 O ILE A 21 4.043 5.809 1.638 1.00 0.12 O ATOM 298 CB ILE A 21 1.256 7.422 2.497 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.372 8.628 2.163 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.305 7.795 3.539 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.392 9.170 3.349 1.00 0.36 C ATOM 0 H ILE A 21 -0.023 6.670 0.476 1.00 0.12 H new ATOM 0 HA ILE A 21 2.542 7.676 0.790 1.00 0.14 H new ATOM 0 HB ILE A 21 0.626 6.637 2.916 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.996 9.421 1.751 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.337 8.343 1.385 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.811 8.174 4.434 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.893 6.914 3.795 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.962 8.565 3.134 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -0.995 10.022 3.035 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.043 8.392 3.749 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.310 9.487 4.120 1.00 0.36 H new ATOM 313 N HIS A 22 2.180 4.534 1.774 1.00 0.09 N ATOM 314 CA HIS A 22 2.911 3.311 2.052 1.00 0.10 C ATOM 315 C HIS A 22 3.886 3.012 0.925 1.00 0.11 C ATOM 316 O HIS A 22 5.070 2.851 1.167 1.00 0.19 O ATOM 317 CB HIS A 22 1.954 2.126 2.245 1.00 0.16 C ATOM 318 CG HIS A 22 2.650 0.797 2.317 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.244 0.302 3.454 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.854 -0.136 1.351 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.780 -0.886 3.156 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.570 -1.201 1.889 1.00 0.28 N ATOM 0 H HIS A 22 1.166 4.425 1.749 1.00 0.09 H new ATOM 0 HA HIS A 22 3.468 3.456 2.978 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.382 2.277 3.160 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.240 2.109 1.422 1.00 0.16 H new ATOM 0 HD2 HIS A 22 2.515 -0.063 0.328 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.315 -1.508 3.859 1.00 0.30 H new ATOM 0 HE2 HIS A 22 3.870 -2.048 1.407 1.00 0.28 H new ATOM 330 N VAL A 23 3.383 2.962 -0.307 1.00 0.11 N ATOM 331 CA VAL A 23 4.204 2.596 -1.458 1.00 0.15 C ATOM 332 C VAL A 23 5.374 3.568 -1.634 1.00 0.15 C ATOM 333 O VAL A 23 6.480 3.159 -1.999 1.00 0.21 O ATOM 334 CB VAL A 23 3.375 2.542 -2.763 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.256 2.190 -3.953 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.239 1.540 -2.636 1.00 0.23 C ATOM 0 H VAL A 23 2.410 3.171 -0.533 1.00 0.11 H new ATOM 0 HA VAL A 23 4.596 1.599 -1.258 1.00 0.15 H new ATOM 0 HB VAL A 23 2.950 3.532 -2.931 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.649 2.158 -4.858 1.00 0.24 H new ATOM 0 HG12 VAL A 23 5.035 2.944 -4.065 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.715 1.215 -3.790 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.668 1.517 -3.564 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.648 0.549 -2.437 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.585 1.834 -1.815 1.00 0.23 H new ATOM 346 N MET A 24 5.137 4.845 -1.345 1.00 0.13 N ATOM 347 CA MET A 24 6.191 5.859 -1.428 1.00 0.18 C ATOM 348 C MET A 24 7.338 5.524 -0.480 1.00 0.15 C ATOM 349 O MET A 24 8.505 5.761 -0.793 1.00 0.27 O ATOM 350 CB MET A 24 5.636 7.249 -1.096 1.00 0.28 C ATOM 351 CG MET A 24 4.599 7.750 -2.087 1.00 0.40 C ATOM 352 SD MET A 24 3.838 9.302 -1.567 1.00 1.24 S ATOM 353 CE MET A 24 2.581 9.499 -2.827 1.00 2.10 C ATOM 0 H MET A 24 4.228 5.204 -1.052 1.00 0.13 H new ATOM 0 HA MET A 24 6.568 5.865 -2.451 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.191 7.224 -0.101 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.462 7.960 -1.058 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.069 7.888 -3.061 1.00 0.40 H new ATOM 0 HG3 MET A 24 3.825 6.993 -2.211 1.00 0.40 H new ATOM 0 HE1 MET A 24 2.629 10.509 -3.235 1.00 2.10 H new ATOM 0 HE2 MET A 24 2.750 8.777 -3.626 1.00 2.10 H new ATOM 0 HE3 MET A 24 1.597 9.332 -2.389 1.00 2.10 H new ATOM 363 N GLU A 25 6.997 4.971 0.678 1.00 0.14 N ATOM 364 CA GLU A 25 7.996 4.583 1.674 1.00 0.22 C ATOM 365 C GLU A 25 8.261 3.073 1.608 1.00 0.19 C ATOM 366 O GLU A 25 9.063 2.527 2.371 1.00 0.39 O ATOM 367 CB GLU A 25 7.493 4.961 3.072 1.00 0.42 C ATOM 368 CG GLU A 25 8.572 4.962 4.142 1.00 1.15 C ATOM 369 CD GLU A 25 9.447 6.197 4.094 1.00 1.77 C ATOM 370 OE1 GLU A 25 10.031 6.468 3.028 1.00 2.49 O ATOM 371 OE2 GLU A 25 9.557 6.899 5.119 1.00 2.18 O ATOM 0 H GLU A 25 6.034 4.780 0.954 1.00 0.14 H new ATOM 0 HA GLU A 25 8.928 5.108 1.465 1.00 0.22 H new ATOM 0 HB2 GLU A 25 7.040 5.951 3.028 1.00 0.42 H new ATOM 0 HB3 GLU A 25 6.708 4.264 3.364 1.00 0.42 H new ATOM 0 HG2 GLU A 25 8.103 4.893 5.124 1.00 1.15 H new ATOM 0 HG3 GLU A 25 9.196 4.076 4.023 1.00 1.15 H new ATOM 378 N CYS A 26 7.595 2.409 0.680 1.00 0.18 N ATOM 379 CA CYS A 26 7.556 0.956 0.654 1.00 0.22 C ATOM 380 C CYS A 26 8.803 0.323 0.056 1.00 0.46 C ATOM 381 O CYS A 26 8.919 0.156 -1.160 1.00 0.82 O ATOM 382 CB CYS A 26 6.325 0.467 -0.104 1.00 0.37 C ATOM 383 SG CYS A 26 6.241 -1.336 -0.314 1.00 0.49 S ATOM 0 H CYS A 26 7.070 2.856 -0.071 1.00 0.18 H new ATOM 0 HA CYS A 26 7.508 0.642 1.697 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.432 0.801 0.424 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.309 0.936 -1.088 1.00 0.37 H new ATOM 0 HG CYS A 26 5.016 -1.686 -0.572 1.00 0.49 H new