USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 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 161:sc= -1.36! USER MOD Set 1.2: A 9 CYS SG : rot -34:sc= 0.494 USER MOD Set 1.3: A 22 HIS : no HE2:sc= 0.0712 K(o=-0.91,f=-2) USER MOD Set 1.4: A 26 CYS SG : rot 125:sc= -0.117 USER MOD Single : A 5 CYS SG : rot -58:sc= -0.221 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0461 K(o=-0.046,f=-1.1) USER MOD Single : A 11 TYR OH : rot 150:sc= 0 USER MOD Single : A 12 GLN : amide:sc=-0.00682 K(o=-0.0068,f=-0.93) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0109 USER MOD Single : A 20 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.27) USER MOD Single : A 24 MET CE :methyl 143:sc= -0.0738 (180deg=-2.13!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -7.031 -1.907 -0.676 1.00 0.35 N ATOM 38 CA PHE A 4 -6.051 -2.123 -1.729 1.00 0.34 C ATOM 39 C PHE A 4 -4.840 -2.849 -1.154 1.00 0.40 C ATOM 40 O PHE A 4 -4.639 -2.859 0.064 1.00 0.69 O ATOM 41 CB PHE A 4 -5.612 -0.784 -2.335 1.00 0.43 C ATOM 42 CG PHE A 4 -6.754 0.095 -2.774 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.425 -0.166 -3.960 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.159 1.174 -2.004 1.00 0.47 C ATOM 45 CE1 PHE A 4 -8.474 0.633 -4.371 1.00 0.75 C ATOM 46 CE2 PHE A 4 -8.210 1.978 -2.411 1.00 0.58 C ATOM 47 CZ PHE A 4 -8.858 1.726 -3.578 1.00 0.63 C ATOM 0 HA PHE A 4 -6.503 -2.729 -2.514 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.013 -0.244 -1.602 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.967 -0.979 -3.192 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -7.123 -1.005 -4.570 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -6.649 1.390 -1.077 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -8.994 0.419 -5.293 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -8.517 2.811 -1.796 1.00 0.58 H new ATOM 0 HZ PHE A 4 -9.668 2.366 -3.896 1.00 0.63 H new ATOM 57 N CYS A 5 -4.034 -3.444 -2.018 1.00 0.23 N ATOM 58 CA CYS A 5 -2.852 -4.164 -1.572 1.00 0.22 C ATOM 59 C CYS A 5 -1.600 -3.584 -2.214 1.00 0.22 C ATOM 60 O CYS A 5 -1.652 -3.018 -3.307 1.00 0.25 O ATOM 61 CB CYS A 5 -2.976 -5.655 -1.903 1.00 0.25 C ATOM 62 SG CYS A 5 -1.591 -6.671 -1.324 1.00 1.61 S ATOM 0 H CYS A 5 -4.175 -3.443 -3.028 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.771 -4.053 -0.491 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -3.898 -6.036 -1.464 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -3.066 -5.768 -2.983 1.00 0.25 H new ATOM 0 HG CYS A 5 -0.484 -6.232 -1.844 1.00 1.61 H new ATOM 68 N CYS A 6 -0.481 -3.707 -1.515 1.00 0.22 N ATOM 69 CA CYS A 6 0.802 -3.257 -2.033 1.00 0.24 C ATOM 70 C CYS A 6 1.382 -4.287 -2.998 1.00 0.30 C ATOM 71 O CYS A 6 1.574 -5.443 -2.632 1.00 0.36 O ATOM 72 CB CYS A 6 1.787 -3.015 -0.885 1.00 0.26 C ATOM 73 SG CYS A 6 3.465 -2.615 -1.421 1.00 0.37 S ATOM 0 H CYS A 6 -0.436 -4.117 -0.582 1.00 0.22 H new ATOM 0 HA CYS A 6 0.642 -2.321 -2.569 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.412 -2.201 -0.265 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.821 -3.905 -0.256 1.00 0.26 H new ATOM 0 HG CYS A 6 4.109 -2.048 -0.444 1.00 0.37 H new ATOM 78 N PRO A 7 1.689 -3.877 -4.240 1.00 0.39 N ATOM 79 CA PRO A 7 2.270 -4.769 -5.255 1.00 0.51 C ATOM 80 C PRO A 7 3.760 -5.037 -5.022 1.00 0.62 C ATOM 81 O PRO A 7 4.522 -5.232 -5.968 1.00 0.89 O ATOM 82 CB PRO A 7 2.072 -3.984 -6.549 1.00 0.60 C ATOM 83 CG PRO A 7 2.101 -2.557 -6.131 1.00 0.61 C ATOM 84 CD PRO A 7 1.473 -2.512 -4.764 1.00 0.48 C ATOM 0 HA PRO A 7 1.803 -5.754 -5.249 1.00 0.51 H new ATOM 0 HB2 PRO A 7 2.860 -4.202 -7.269 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.125 -4.238 -7.026 1.00 0.60 H new ATOM 0 HG2 PRO A 7 3.123 -2.179 -6.103 1.00 0.61 H new ATOM 0 HG3 PRO A 7 1.550 -1.933 -6.834 1.00 0.61 H new ATOM 0 HD2 PRO A 7 1.943 -1.760 -4.131 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.413 -2.266 -4.817 1.00 0.48 H new ATOM 92 N LYS A 8 4.161 -5.054 -3.758 1.00 0.50 N ATOM 93 CA LYS A 8 5.553 -5.269 -3.383 1.00 0.67 C ATOM 94 C LYS A 8 5.646 -6.221 -2.192 1.00 0.67 C ATOM 95 O LYS A 8 6.625 -6.949 -2.040 1.00 1.05 O ATOM 96 CB LYS A 8 6.217 -3.935 -3.019 1.00 0.81 C ATOM 97 CG LYS A 8 6.244 -2.918 -4.154 1.00 1.10 C ATOM 98 CD LYS A 8 7.323 -3.231 -5.182 1.00 1.30 C ATOM 99 CE LYS A 8 8.717 -3.076 -4.593 1.00 1.84 C ATOM 100 NZ LYS A 8 9.778 -3.205 -5.626 1.00 2.32 N ATOM 0 H LYS A 8 3.533 -4.920 -2.965 1.00 0.50 H new ATOM 0 HA LYS A 8 6.070 -5.711 -4.235 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.690 -3.500 -2.170 1.00 0.81 H new ATOM 0 HB3 LYS A 8 7.240 -4.128 -2.695 1.00 0.81 H new ATOM 0 HG2 LYS A 8 5.271 -2.899 -4.645 1.00 1.10 H new ATOM 0 HG3 LYS A 8 6.414 -1.923 -3.744 1.00 1.10 H new ATOM 0 HD2 LYS A 8 7.193 -4.249 -5.549 1.00 1.30 H new ATOM 0 HD3 LYS A 8 7.213 -2.567 -6.039 1.00 1.30 H new ATOM 0 HE2 LYS A 8 8.799 -2.103 -4.109 1.00 1.84 H new ATOM 0 HE3 LYS A 8 8.870 -3.830 -3.821 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 10.711 -3.093 -5.181 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 9.717 -4.143 -6.071 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 9.649 -2.470 -6.350 1.00 2.32 H new ATOM 114 N CYS A 9 4.621 -6.200 -1.345 1.00 0.48 N ATOM 115 CA CYS A 9 4.612 -6.984 -0.117 1.00 0.43 C ATOM 116 C CYS A 9 3.186 -7.121 0.398 1.00 0.32 C ATOM 117 O CYS A 9 2.273 -6.494 -0.138 1.00 0.34 O ATOM 118 CB CYS A 9 5.479 -6.306 0.944 1.00 0.54 C ATOM 119 SG CYS A 9 4.952 -4.614 1.347 1.00 0.50 S ATOM 0 H CYS A 9 3.779 -5.643 -1.490 1.00 0.48 H new ATOM 0 HA CYS A 9 5.016 -7.974 -0.327 1.00 0.43 H new ATOM 0 HB2 CYS A 9 5.463 -6.908 1.852 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.512 -6.282 0.596 1.00 0.54 H new ATOM 0 HG CYS A 9 4.470 -4.045 0.282 1.00 0.50 H new ATOM 124 N GLN A 10 3.000 -7.904 1.447 1.00 0.40 N ATOM 125 CA GLN A 10 1.681 -8.068 2.041 1.00 0.47 C ATOM 126 C GLN A 10 1.334 -6.876 2.919 1.00 0.45 C ATOM 127 O GLN A 10 1.880 -6.710 4.007 1.00 0.71 O ATOM 128 CB GLN A 10 1.605 -9.357 2.866 1.00 0.70 C ATOM 129 CG GLN A 10 1.162 -10.577 2.072 1.00 1.44 C ATOM 130 CD GLN A 10 2.129 -10.965 0.975 1.00 2.30 C ATOM 131 OE1 GLN A 10 3.337 -10.750 1.081 1.00 2.94 O ATOM 132 NE2 GLN A 10 1.598 -11.545 -0.086 1.00 3.01 N ATOM 0 H GLN A 10 3.741 -8.435 1.905 1.00 0.40 H new ATOM 0 HA GLN A 10 0.959 -8.132 1.227 1.00 0.47 H new ATOM 0 HB2 GLN A 10 2.585 -9.556 3.301 1.00 0.70 H new ATOM 0 HB3 GLN A 10 0.913 -9.205 3.695 1.00 0.70 H new ATOM 0 HG2 GLN A 10 1.040 -11.419 2.753 1.00 1.44 H new ATOM 0 HG3 GLN A 10 0.185 -10.379 1.631 1.00 1.44 H new ATOM 0 HE21 GLN A 10 0.591 -11.703 -0.130 1.00 3.01 H new ATOM 0 HE22 GLN A 10 2.195 -11.835 -0.861 1.00 3.01 H new ATOM 141 N TYR A 11 0.435 -6.040 2.424 1.00 0.25 N ATOM 142 CA TYR A 11 -0.020 -4.874 3.160 1.00 0.23 C ATOM 143 C TYR A 11 -1.362 -4.411 2.615 1.00 0.25 C ATOM 144 O TYR A 11 -1.506 -4.192 1.411 1.00 0.34 O ATOM 145 CB TYR A 11 1.010 -3.741 3.063 1.00 0.23 C ATOM 146 CG TYR A 11 0.599 -2.478 3.788 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.842 -2.325 5.145 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.038 -1.445 3.114 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.460 -1.178 5.813 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.422 -0.294 3.772 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.170 -0.166 5.122 1.00 0.26 C ATOM 152 OH TYR A 11 -0.553 0.978 5.787 1.00 0.31 O ATOM 0 H TYR A 11 0.003 -6.150 1.506 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.135 -5.145 4.209 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.959 -4.090 3.470 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.180 -3.507 2.012 1.00 0.23 H new ATOM 0 HD1 TYR A 11 1.338 -3.116 5.688 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.236 -1.544 2.057 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.654 -1.075 6.870 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -0.916 0.501 3.233 1.00 0.20 H new ATOM 0 HH TYR A 11 -0.530 1.739 5.169 1.00 0.31 H new ATOM 162 N GLN A 12 -2.338 -4.275 3.499 1.00 0.34 N ATOM 163 CA GLN A 12 -3.662 -3.823 3.109 1.00 0.43 C ATOM 164 C GLN A 12 -3.853 -2.356 3.467 1.00 0.37 C ATOM 165 O GLN A 12 -3.531 -1.927 4.577 1.00 0.70 O ATOM 166 CB GLN A 12 -4.745 -4.662 3.792 1.00 0.70 C ATOM 167 CG GLN A 12 -4.680 -6.143 3.460 1.00 1.09 C ATOM 168 CD GLN A 12 -5.845 -6.915 4.042 1.00 1.61 C ATOM 169 OE1 GLN A 12 -6.944 -6.383 4.193 1.00 2.41 O ATOM 170 NE2 GLN A 12 -5.618 -8.173 4.371 1.00 2.14 N ATOM 0 H GLN A 12 -2.236 -4.472 4.495 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.751 -3.942 2.029 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -4.659 -4.538 4.872 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -5.724 -4.278 3.504 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -4.668 -6.270 2.377 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -3.746 -6.557 3.840 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -4.692 -8.578 4.230 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -6.368 -8.740 4.766 1.00 2.14 H new ATOM 179 N ALA A 13 -4.366 -1.591 2.521 1.00 0.18 N ATOM 180 CA ALA A 13 -4.661 -0.186 2.745 1.00 0.17 C ATOM 181 C ALA A 13 -6.118 0.097 2.419 1.00 0.19 C ATOM 182 O ALA A 13 -6.546 -0.086 1.281 1.00 0.27 O ATOM 183 CB ALA A 13 -3.751 0.694 1.904 1.00 0.30 C ATOM 0 H ALA A 13 -4.589 -1.922 1.582 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.482 0.044 3.795 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -3.988 1.742 2.086 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.712 0.505 2.173 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.899 0.467 0.848 1.00 0.30 H new ATOM 189 N PRO A 14 -6.902 0.525 3.417 1.00 0.18 N ATOM 190 CA PRO A 14 -8.331 0.804 3.235 1.00 0.22 C ATOM 191 C PRO A 14 -8.579 1.960 2.272 1.00 0.17 C ATOM 192 O PRO A 14 -9.478 1.906 1.434 1.00 0.23 O ATOM 193 CB PRO A 14 -8.813 1.171 4.644 1.00 0.33 C ATOM 194 CG PRO A 14 -7.584 1.591 5.376 1.00 0.62 C ATOM 195 CD PRO A 14 -6.466 0.768 4.803 1.00 0.24 C ATOM 0 HA PRO A 14 -8.855 -0.048 2.801 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.548 1.976 4.613 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.291 0.321 5.131 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.394 2.656 5.242 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.688 1.418 6.447 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -5.515 1.300 4.838 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -6.330 -0.164 5.352 1.00 0.24 H new ATOM 203 N ASP A 15 -7.784 3.011 2.406 1.00 0.16 N ATOM 204 CA ASP A 15 -7.920 4.181 1.555 1.00 0.20 C ATOM 205 C ASP A 15 -6.781 4.238 0.544 1.00 0.16 C ATOM 206 O ASP A 15 -5.695 3.707 0.794 1.00 0.16 O ATOM 207 CB ASP A 15 -7.948 5.456 2.401 1.00 0.33 C ATOM 208 CG ASP A 15 -8.373 6.667 1.599 1.00 1.02 C ATOM 209 OD1 ASP A 15 -9.584 6.919 1.484 1.00 1.15 O ATOM 210 OD2 ASP A 15 -7.489 7.385 1.085 1.00 1.98 O ATOM 0 H ASP A 15 -7.037 3.076 3.098 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.862 4.106 1.011 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -8.632 5.319 3.238 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -6.958 5.631 2.823 1.00 0.33 H new ATOM 215 N MET A 16 -7.031 4.882 -0.589 1.00 0.21 N ATOM 216 CA MET A 16 -6.025 5.022 -1.634 1.00 0.24 C ATOM 217 C MET A 16 -4.842 5.830 -1.104 1.00 0.18 C ATOM 218 O MET A 16 -3.689 5.560 -1.440 1.00 0.24 O ATOM 219 CB MET A 16 -6.646 5.704 -2.861 1.00 0.36 C ATOM 220 CG MET A 16 -5.900 5.464 -4.167 1.00 0.43 C ATOM 221 SD MET A 16 -4.339 6.360 -4.280 1.00 1.27 S ATOM 222 CE MET A 16 -3.736 5.785 -5.864 1.00 1.96 C ATOM 0 H MET A 16 -7.927 5.318 -0.808 1.00 0.21 H new ATOM 0 HA MET A 16 -5.665 4.037 -1.931 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.672 5.353 -2.974 1.00 0.36 H new ATOM 0 HB3 MET A 16 -6.694 6.777 -2.678 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.706 4.397 -4.274 1.00 0.43 H new ATOM 0 HG3 MET A 16 -6.539 5.757 -5.000 1.00 0.43 H new ATOM 0 HE1 MET A 16 -2.774 6.251 -6.078 1.00 1.96 H new ATOM 0 HE2 MET A 16 -3.617 4.702 -5.836 1.00 1.96 H new ATOM 0 HE3 MET A 16 -4.450 6.052 -6.644 1.00 1.96 H new ATOM 232 N ASP A 17 -5.146 6.794 -0.237 1.00 0.19 N ATOM 233 CA ASP A 17 -4.130 7.654 0.368 1.00 0.29 C ATOM 234 C ASP A 17 -3.127 6.812 1.133 1.00 0.21 C ATOM 235 O ASP A 17 -1.922 6.897 0.908 1.00 0.19 O ATOM 236 CB ASP A 17 -4.793 8.634 1.335 1.00 0.49 C ATOM 237 CG ASP A 17 -3.901 9.797 1.711 1.00 1.32 C ATOM 238 OD1 ASP A 17 -3.839 10.773 0.940 1.00 1.42 O ATOM 239 OD2 ASP A 17 -3.236 9.721 2.768 1.00 2.25 O ATOM 0 H ASP A 17 -6.098 7.001 0.065 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.619 8.203 -0.423 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.708 9.018 0.883 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -5.084 8.101 2.240 1.00 0.49 H new ATOM 244 N THR A 18 -3.654 5.994 2.032 1.00 0.20 N ATOM 245 CA THR A 18 -2.851 5.076 2.830 1.00 0.21 C ATOM 246 C THR A 18 -1.924 4.242 1.948 1.00 0.15 C ATOM 247 O THR A 18 -0.745 4.058 2.260 1.00 0.17 O ATOM 248 CB THR A 18 -3.755 4.124 3.630 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.792 4.870 4.278 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.949 3.349 4.662 1.00 0.40 C ATOM 0 H THR A 18 -4.653 5.947 2.230 1.00 0.20 H new ATOM 0 HA THR A 18 -2.251 5.679 3.511 1.00 0.21 H new ATOM 0 HB THR A 18 -4.201 3.409 2.938 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.366 4.259 4.785 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.611 2.683 5.215 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.181 2.762 4.158 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.477 4.047 5.353 1.00 0.40 H new ATOM 258 N LEU A 19 -2.472 3.750 0.840 1.00 0.13 N ATOM 259 CA LEU A 19 -1.709 2.941 -0.102 1.00 0.17 C ATOM 260 C LEU A 19 -0.591 3.764 -0.723 1.00 0.15 C ATOM 261 O LEU A 19 0.566 3.348 -0.725 1.00 0.19 O ATOM 262 CB LEU A 19 -2.620 2.391 -1.206 1.00 0.24 C ATOM 263 CG LEU A 19 -1.922 1.512 -2.245 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.431 0.217 -1.612 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.854 1.231 -3.412 1.00 0.41 C ATOM 0 H LEU A 19 -3.445 3.899 0.573 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.275 2.104 0.445 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.419 1.813 -0.742 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.090 3.230 -1.719 1.00 0.24 H new ATOM 0 HG LEU A 19 -1.053 2.048 -2.626 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -0.938 -0.393 -2.368 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.725 0.447 -0.814 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.279 -0.331 -1.200 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.343 0.604 -4.143 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.744 0.715 -3.051 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -3.145 2.171 -3.880 1.00 0.41 H new ATOM 277 N GLN A 20 -0.948 4.939 -1.233 1.00 0.14 N ATOM 278 CA GLN A 20 0.009 5.829 -1.886 1.00 0.19 C ATOM 279 C GLN A 20 1.155 6.174 -0.936 1.00 0.14 C ATOM 280 O GLN A 20 2.322 6.159 -1.329 1.00 0.16 O ATOM 281 CB GLN A 20 -0.689 7.110 -2.358 1.00 0.30 C ATOM 282 CG GLN A 20 0.171 7.980 -3.262 1.00 1.22 C ATOM 283 CD GLN A 20 0.496 7.305 -4.582 1.00 1.62 C ATOM 284 OE1 GLN A 20 1.504 6.612 -4.708 1.00 2.27 O ATOM 285 NE2 GLN A 20 -0.350 7.510 -5.578 1.00 2.07 N ATOM 0 H GLN A 20 -1.902 5.300 -1.206 1.00 0.14 H new ATOM 0 HA GLN A 20 0.420 5.313 -2.754 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -1.602 6.841 -2.890 1.00 0.30 H new ATOM 0 HB3 GLN A 20 -0.988 7.692 -1.486 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -0.347 8.919 -3.456 1.00 1.22 H new ATOM 0 HG3 GLN A 20 1.099 8.228 -2.746 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -1.176 8.091 -5.434 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -0.177 7.087 -6.490 1.00 2.07 H new ATOM 294 N ILE A 21 0.813 6.472 0.315 1.00 0.12 N ATOM 295 CA ILE A 21 1.812 6.750 1.340 1.00 0.14 C ATOM 296 C ILE A 21 2.763 5.572 1.488 1.00 0.09 C ATOM 297 O ILE A 21 3.986 5.727 1.400 1.00 0.12 O ATOM 298 CB ILE A 21 1.158 7.027 2.711 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.211 8.226 2.624 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.223 7.263 3.778 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.545 8.488 3.907 1.00 0.36 C ATOM 0 H ILE A 21 -0.151 6.527 0.643 1.00 0.12 H new ATOM 0 HA ILE A 21 2.358 7.638 1.021 1.00 0.14 H new ATOM 0 HB ILE A 21 0.577 6.150 2.995 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.785 9.115 2.361 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.503 8.058 1.818 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.741 7.456 4.736 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.856 6.380 3.862 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.833 8.122 3.499 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.197 9.351 3.775 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.146 7.614 4.160 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.162 8.688 4.712 1.00 0.36 H new ATOM 313 N HIS A 22 2.188 4.391 1.692 1.00 0.09 N ATOM 314 CA HIS A 22 2.969 3.182 1.906 1.00 0.10 C ATOM 315 C HIS A 22 3.873 2.888 0.717 1.00 0.11 C ATOM 316 O HIS A 22 5.035 2.556 0.896 1.00 0.19 O ATOM 317 CB HIS A 22 2.056 1.980 2.178 1.00 0.16 C ATOM 318 CG HIS A 22 2.791 0.672 2.214 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.379 0.152 3.343 1.00 0.26 N ATOM 320 CD2 HIS A 22 3.043 -0.213 1.218 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.958 -1.008 3.011 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.782 -1.275 1.730 1.00 0.28 N ATOM 0 H HIS A 22 1.178 4.247 1.713 1.00 0.09 H new ATOM 0 HA HIS A 22 3.596 3.352 2.781 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.546 2.128 3.130 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.287 1.935 1.407 1.00 0.16 H new ATOM 0 HD1 HIS A 22 3.375 0.576 4.271 1.00 0.26 H new ATOM 0 HD2 HIS A 22 2.722 -0.110 0.192 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.498 -1.642 3.699 1.00 0.30 H new ATOM 330 N VAL A 23 3.340 3.004 -0.494 1.00 0.11 N ATOM 331 CA VAL A 23 4.118 2.694 -1.689 1.00 0.15 C ATOM 332 C VAL A 23 5.334 3.617 -1.790 1.00 0.15 C ATOM 333 O VAL A 23 6.409 3.201 -2.229 1.00 0.21 O ATOM 334 CB VAL A 23 3.274 2.800 -2.983 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.109 2.449 -4.205 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.060 1.887 -2.907 1.00 0.23 C ATOM 0 H VAL A 23 2.383 3.307 -0.674 1.00 0.11 H new ATOM 0 HA VAL A 23 4.449 1.660 -1.592 1.00 0.15 H new ATOM 0 HB VAL A 23 2.935 3.832 -3.077 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.494 2.531 -5.101 1.00 0.24 H new ATOM 0 HG12 VAL A 23 4.952 3.136 -4.279 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.480 1.428 -4.111 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.480 1.976 -3.825 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.388 0.855 -2.783 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.441 2.175 -2.057 1.00 0.23 H new ATOM 346 N MET A 24 5.167 4.859 -1.350 1.00 0.13 N ATOM 347 CA MET A 24 6.261 5.825 -1.339 1.00 0.18 C ATOM 348 C MET A 24 7.325 5.433 -0.317 1.00 0.15 C ATOM 349 O MET A 24 8.515 5.671 -0.523 1.00 0.27 O ATOM 350 CB MET A 24 5.734 7.229 -1.032 1.00 0.28 C ATOM 351 CG MET A 24 4.876 7.811 -2.141 1.00 0.40 C ATOM 352 SD MET A 24 4.194 9.425 -1.712 1.00 1.24 S ATOM 353 CE MET A 24 3.323 9.838 -3.221 1.00 2.10 C ATOM 0 H MET A 24 4.282 5.222 -0.995 1.00 0.13 H new ATOM 0 HA MET A 24 6.717 5.827 -2.329 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.151 7.196 -0.112 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.579 7.894 -0.850 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.473 7.902 -3.048 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.060 7.123 -2.364 1.00 0.40 H new ATOM 0 HE1 MET A 24 2.398 10.360 -2.976 1.00 2.10 H new ATOM 0 HE2 MET A 24 3.950 10.481 -3.838 1.00 2.10 H new ATOM 0 HE3 MET A 24 3.090 8.925 -3.769 1.00 2.10 H new ATOM 363 N GLU A 25 6.892 4.827 0.782 1.00 0.14 N ATOM 364 CA GLU A 25 7.809 4.383 1.824 1.00 0.22 C ATOM 365 C GLU A 25 8.359 2.997 1.499 1.00 0.19 C ATOM 366 O GLU A 25 9.411 2.596 1.995 1.00 0.39 O ATOM 367 CB GLU A 25 7.101 4.344 3.179 1.00 0.42 C ATOM 368 CG GLU A 25 6.448 5.655 3.577 1.00 1.15 C ATOM 369 CD GLU A 25 5.837 5.595 4.959 1.00 1.77 C ATOM 370 OE1 GLU A 25 4.981 4.720 5.200 1.00 2.49 O ATOM 371 OE2 GLU A 25 6.231 6.411 5.820 1.00 2.18 O ATOM 0 H GLU A 25 5.910 4.632 0.975 1.00 0.14 H new ATOM 0 HA GLU A 25 8.635 5.093 1.871 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.340 3.564 3.157 1.00 0.42 H new ATOM 0 HB3 GLU A 25 7.823 4.063 3.946 1.00 0.42 H new ATOM 0 HG2 GLU A 25 7.190 6.453 3.545 1.00 1.15 H new ATOM 0 HG3 GLU A 25 5.675 5.909 2.851 1.00 1.15 H new ATOM 378 N CYS A 26 7.641 2.279 0.651 1.00 0.18 N ATOM 379 CA CYS A 26 7.981 0.908 0.302 1.00 0.22 C ATOM 380 C CYS A 26 9.003 0.887 -0.832 1.00 0.46 C ATOM 381 O CYS A 26 8.808 0.224 -1.850 1.00 0.82 O ATOM 382 CB CYS A 26 6.704 0.159 -0.106 1.00 0.37 C ATOM 383 SG CYS A 26 6.891 -1.646 -0.282 1.00 0.49 S ATOM 0 H CYS A 26 6.805 2.630 0.184 1.00 0.18 H new ATOM 0 HA CYS A 26 8.426 0.413 1.165 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.931 0.358 0.637 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.349 0.566 -1.053 1.00 0.37 H new ATOM 0 HG CYS A 26 6.013 -2.248 0.465 1.00 0.49 H new