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 100:sc= -0.938 USER MOD Set 1.2: A 9 CYS SG : rot -39:sc= 0.701 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 0.127 K(o=-0.24,f=-2.6) USER MOD Set 1.4: A 26 CYS SG : rot 140:sc= -0.129 USER MOD Single : A 5 CYS SG : rot 180:sc= 0.0944 USER MOD Single : A 8 LYS NZ :NH3+ 174:sc=-0.00164 (180deg=-0.0622) USER MOD Single : A 10 GLN : amide:sc= -0.285 X(o=-0.29,f=-0.1) USER MOD Single : A 11 TYR OH : rot 165:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0.231 K(o=0.23,f=-3.7!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.597 USER MOD Single : A 20 GLN : amide:sc= -1.41! K(o=-1.4!,f=-0.022) USER MOD Single : A 24 MET CE :methyl 137:sc= -0.314 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -6.879 -1.979 -0.776 1.00 0.35 N ATOM 38 CA PHE A 4 -5.835 -1.495 -1.665 1.00 0.34 C ATOM 39 C PHE A 4 -4.512 -2.146 -1.285 1.00 0.40 C ATOM 40 O PHE A 4 -3.921 -1.815 -0.262 1.00 0.69 O ATOM 41 CB PHE A 4 -5.733 0.031 -1.587 1.00 0.43 C ATOM 42 CG PHE A 4 -6.978 0.736 -2.043 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.178 1.012 -3.385 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.949 1.121 -1.132 1.00 0.47 C ATOM 45 CE1 PHE A 4 -8.322 1.659 -3.811 1.00 0.75 C ATOM 46 CE2 PHE A 4 -9.095 1.770 -1.552 1.00 0.58 C ATOM 47 CZ PHE A 4 -9.281 2.039 -2.893 1.00 0.63 C ATOM 0 HA PHE A 4 -6.080 -1.761 -2.693 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.516 0.321 -0.559 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.892 0.363 -2.196 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -6.431 0.718 -4.107 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.809 0.912 -0.082 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -8.466 1.867 -4.861 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.844 2.066 -0.832 1.00 0.58 H new ATOM 0 HZ PHE A 4 -10.175 2.546 -3.224 1.00 0.63 H new ATOM 57 N CYS A 5 -4.048 -3.067 -2.109 1.00 0.23 N ATOM 58 CA CYS A 5 -2.918 -3.907 -1.742 1.00 0.22 C ATOM 59 C CYS A 5 -1.611 -3.394 -2.333 1.00 0.22 C ATOM 60 O CYS A 5 -1.558 -2.957 -3.484 1.00 0.25 O ATOM 61 CB CYS A 5 -3.176 -5.347 -2.191 1.00 0.25 C ATOM 62 SG CYS A 5 -3.714 -5.501 -3.914 1.00 1.61 S ATOM 0 H CYS A 5 -4.433 -3.254 -3.035 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.817 -3.876 -0.657 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -2.264 -5.928 -2.053 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -3.935 -5.787 -1.544 1.00 0.25 H new ATOM 0 HG CYS A 5 -3.904 -6.755 -4.199 1.00 1.61 H new ATOM 68 N CYS A 6 -0.567 -3.436 -1.514 1.00 0.22 N ATOM 69 CA CYS A 6 0.776 -3.049 -1.927 1.00 0.24 C ATOM 70 C CYS A 6 1.421 -4.165 -2.742 1.00 0.30 C ATOM 71 O CYS A 6 1.621 -5.265 -2.234 1.00 0.36 O ATOM 72 CB CYS A 6 1.643 -2.754 -0.692 1.00 0.26 C ATOM 73 SG CYS A 6 3.382 -2.419 -1.068 1.00 0.37 S ATOM 0 H CYS A 6 -0.628 -3.740 -0.542 1.00 0.22 H new ATOM 0 HA CYS A 6 0.703 -2.152 -2.542 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.225 -1.896 -0.165 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.587 -3.604 -0.012 1.00 0.26 H new ATOM 0 HG CYS A 6 3.589 -1.136 -1.058 1.00 0.37 H new ATOM 78 N PRO A 7 1.779 -3.896 -4.007 1.00 0.39 N ATOM 79 CA PRO A 7 2.415 -4.892 -4.885 1.00 0.51 C ATOM 80 C PRO A 7 3.899 -5.093 -4.563 1.00 0.62 C ATOM 81 O PRO A 7 4.716 -5.340 -5.449 1.00 0.89 O ATOM 82 CB PRO A 7 2.246 -4.276 -6.273 1.00 0.60 C ATOM 83 CG PRO A 7 2.246 -2.807 -6.029 1.00 0.61 C ATOM 84 CD PRO A 7 1.581 -2.604 -4.694 1.00 0.48 C ATOM 0 HA PRO A 7 1.970 -5.882 -4.779 1.00 0.51 H new ATOM 0 HB2 PRO A 7 3.058 -4.568 -6.939 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.317 -4.601 -6.741 1.00 0.60 H new ATOM 0 HG2 PRO A 7 3.262 -2.413 -6.022 1.00 0.61 H new ATOM 0 HG3 PRO A 7 1.706 -2.281 -6.817 1.00 0.61 H new ATOM 0 HD2 PRO A 7 2.035 -1.782 -4.141 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.523 -2.367 -4.805 1.00 0.48 H new ATOM 92 N LYS A 8 4.232 -5.007 -3.285 1.00 0.50 N ATOM 93 CA LYS A 8 5.616 -5.120 -2.846 1.00 0.67 C ATOM 94 C LYS A 8 5.707 -5.992 -1.593 1.00 0.67 C ATOM 95 O LYS A 8 6.747 -6.585 -1.312 1.00 1.05 O ATOM 96 CB LYS A 8 6.184 -3.724 -2.562 1.00 0.81 C ATOM 97 CG LYS A 8 7.701 -3.673 -2.447 1.00 1.10 C ATOM 98 CD LYS A 8 8.373 -4.013 -3.769 1.00 1.30 C ATOM 99 CE LYS A 8 9.872 -3.763 -3.719 1.00 1.84 C ATOM 100 NZ LYS A 8 10.541 -4.560 -2.653 1.00 2.32 N ATOM 0 H LYS A 8 3.562 -4.859 -2.531 1.00 0.50 H new ATOM 0 HA LYS A 8 6.201 -5.590 -3.637 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.869 -3.048 -3.357 1.00 0.81 H new ATOM 0 HB3 LYS A 8 5.749 -3.350 -1.635 1.00 0.81 H new ATOM 0 HG2 LYS A 8 8.009 -2.678 -2.127 1.00 1.10 H new ATOM 0 HG3 LYS A 8 8.032 -4.372 -1.679 1.00 1.10 H new ATOM 0 HD2 LYS A 8 8.187 -5.059 -4.014 1.00 1.30 H new ATOM 0 HD3 LYS A 8 7.931 -3.415 -4.566 1.00 1.30 H new ATOM 0 HE2 LYS A 8 10.312 -4.010 -4.685 1.00 1.84 H new ATOM 0 HE3 LYS A 8 10.056 -2.703 -3.547 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 11.571 -4.436 -2.722 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 10.215 -4.236 -1.720 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 10.305 -5.566 -2.772 1.00 2.32 H new ATOM 114 N CYS A 9 4.608 -6.060 -0.847 1.00 0.48 N ATOM 115 CA CYS A 9 4.540 -6.840 0.385 1.00 0.43 C ATOM 116 C CYS A 9 3.079 -7.102 0.727 1.00 0.32 C ATOM 117 O CYS A 9 2.190 -6.540 0.085 1.00 0.34 O ATOM 118 CB CYS A 9 5.225 -6.093 1.533 1.00 0.54 C ATOM 119 SG CYS A 9 4.495 -4.469 1.893 1.00 0.50 S ATOM 0 H CYS A 9 3.740 -5.577 -1.079 1.00 0.48 H new ATOM 0 HA CYS A 9 5.059 -7.788 0.240 1.00 0.43 H new ATOM 0 HB2 CYS A 9 5.180 -6.708 2.432 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.279 -5.961 1.290 1.00 0.54 H new ATOM 0 HG CYS A 9 4.165 -3.885 0.779 1.00 0.50 H new ATOM 124 N GLN A 10 2.821 -7.929 1.732 1.00 0.40 N ATOM 125 CA GLN A 10 1.449 -8.221 2.130 1.00 0.47 C ATOM 126 C GLN A 10 0.887 -7.087 2.975 1.00 0.45 C ATOM 127 O GLN A 10 0.965 -7.104 4.205 1.00 0.71 O ATOM 128 CB GLN A 10 1.345 -9.544 2.899 1.00 0.70 C ATOM 129 CG GLN A 10 1.523 -10.790 2.042 1.00 1.44 C ATOM 130 CD GLN A 10 2.968 -11.077 1.684 1.00 2.30 C ATOM 131 OE1 GLN A 10 3.670 -11.762 2.424 1.00 2.94 O ATOM 132 NE2 GLN A 10 3.415 -10.582 0.539 1.00 3.01 N ATOM 0 H GLN A 10 3.536 -8.406 2.282 1.00 0.40 H new ATOM 0 HA GLN A 10 0.862 -8.318 1.217 1.00 0.47 H new ATOM 0 HB2 GLN A 10 2.097 -9.551 3.688 1.00 0.70 H new ATOM 0 HB3 GLN A 10 0.371 -9.590 3.387 1.00 0.70 H new ATOM 0 HG2 GLN A 10 1.111 -11.648 2.573 1.00 1.44 H new ATOM 0 HG3 GLN A 10 0.946 -10.676 1.125 1.00 1.44 H new ATOM 0 HE21 GLN A 10 2.800 -10.018 -0.047 1.00 3.01 H new ATOM 0 HE22 GLN A 10 4.374 -10.765 0.244 1.00 3.01 H new ATOM 141 N TYR A 11 0.344 -6.090 2.303 1.00 0.25 N ATOM 142 CA TYR A 11 -0.238 -4.942 2.974 1.00 0.23 C ATOM 143 C TYR A 11 -1.451 -4.454 2.205 1.00 0.25 C ATOM 144 O TYR A 11 -1.332 -4.026 1.055 1.00 0.34 O ATOM 145 CB TYR A 11 0.795 -3.815 3.094 1.00 0.23 C ATOM 146 CG TYR A 11 0.299 -2.602 3.852 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.332 -2.568 5.240 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.189 -1.487 3.180 1.00 0.18 C ATOM 149 CE1 TYR A 11 -0.110 -1.460 5.936 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.635 -0.377 3.870 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.593 -0.368 5.247 1.00 0.26 C ATOM 152 OH TYR A 11 -1.026 0.740 5.941 1.00 0.31 O ATOM 0 H TYR A 11 0.293 -6.052 1.285 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.547 -5.241 3.976 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.684 -4.203 3.591 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.098 -3.506 2.094 1.00 0.23 H new ATOM 0 HD1 TYR A 11 0.709 -3.421 5.784 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.220 -1.489 2.100 1.00 0.18 H new ATOM 0 HE1 TYR A 11 -0.077 -1.449 7.015 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -1.015 0.480 3.333 1.00 0.20 H new ATOM 0 HH TYR A 11 -1.107 1.500 5.327 1.00 0.31 H new ATOM 162 N GLN A 12 -2.615 -4.545 2.828 1.00 0.34 N ATOM 163 CA GLN A 12 -3.840 -4.034 2.236 1.00 0.43 C ATOM 164 C GLN A 12 -4.319 -2.803 3.004 1.00 0.37 C ATOM 165 O GLN A 12 -4.657 -2.877 4.185 1.00 0.70 O ATOM 166 CB GLN A 12 -4.943 -5.111 2.176 1.00 0.70 C ATOM 167 CG GLN A 12 -5.336 -5.725 3.517 1.00 1.09 C ATOM 168 CD GLN A 12 -4.311 -6.705 4.058 1.00 1.61 C ATOM 169 OE1 GLN A 12 -3.396 -6.327 4.789 1.00 2.41 O ATOM 170 NE2 GLN A 12 -4.461 -7.973 3.708 1.00 2.14 N ATOM 0 H GLN A 12 -2.737 -4.970 3.747 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.621 -3.746 1.208 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -5.832 -4.671 1.723 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -4.610 -5.910 1.514 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -5.483 -4.926 4.244 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -6.293 -6.236 3.407 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -5.233 -8.246 3.100 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -3.805 -8.677 4.046 1.00 2.14 H new ATOM 179 N ALA A 13 -4.308 -1.670 2.326 1.00 0.18 N ATOM 180 CA ALA A 13 -4.705 -0.407 2.921 1.00 0.17 C ATOM 181 C ALA A 13 -6.182 -0.135 2.664 1.00 0.19 C ATOM 182 O ALA A 13 -6.696 -0.443 1.588 1.00 0.27 O ATOM 183 CB ALA A 13 -3.856 0.719 2.356 1.00 0.30 C ATOM 0 H ALA A 13 -4.024 -1.599 1.349 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.550 -0.463 3.998 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.159 1.664 2.806 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.806 0.530 2.580 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.993 0.771 1.276 1.00 0.30 H new ATOM 189 N PRO A 14 -6.882 0.440 3.652 1.00 0.18 N ATOM 190 CA PRO A 14 -8.302 0.773 3.516 1.00 0.22 C ATOM 191 C PRO A 14 -8.521 2.008 2.645 1.00 0.17 C ATOM 192 O PRO A 14 -9.545 2.148 1.971 1.00 0.23 O ATOM 193 CB PRO A 14 -8.735 1.046 4.957 1.00 0.33 C ATOM 194 CG PRO A 14 -7.498 1.496 5.654 1.00 0.62 C ATOM 195 CD PRO A 14 -6.349 0.791 4.982 1.00 0.24 C ATOM 0 HA PRO A 14 -8.869 -0.021 3.030 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.511 1.810 4.998 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.146 0.150 5.422 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.384 2.578 5.583 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.538 1.248 6.715 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -5.474 1.436 4.905 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -6.044 -0.096 5.537 1.00 0.24 H new ATOM 203 N ASP A 15 -7.558 2.918 2.683 1.00 0.16 N ATOM 204 CA ASP A 15 -7.612 4.126 1.877 1.00 0.20 C ATOM 205 C ASP A 15 -6.620 4.047 0.731 1.00 0.16 C ATOM 206 O ASP A 15 -5.522 3.508 0.885 1.00 0.16 O ATOM 207 CB ASP A 15 -7.314 5.360 2.731 1.00 0.33 C ATOM 208 CG ASP A 15 -8.422 5.666 3.713 1.00 1.02 C ATOM 209 OD1 ASP A 15 -9.404 6.323 3.320 1.00 1.15 O ATOM 210 OD2 ASP A 15 -8.318 5.254 4.886 1.00 1.98 O ATOM 0 H ASP A 15 -6.726 2.840 3.268 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.619 4.213 1.470 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -6.383 5.205 3.276 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -7.162 6.221 2.080 1.00 0.33 H new ATOM 215 N MET A 16 -6.999 4.599 -0.412 1.00 0.21 N ATOM 216 CA MET A 16 -6.106 4.659 -1.560 1.00 0.24 C ATOM 217 C MET A 16 -4.999 5.667 -1.275 1.00 0.18 C ATOM 218 O MET A 16 -3.881 5.555 -1.783 1.00 0.24 O ATOM 219 CB MET A 16 -6.883 5.053 -2.819 1.00 0.36 C ATOM 220 CG MET A 16 -6.067 4.969 -4.100 1.00 0.43 C ATOM 221 SD MET A 16 -7.012 5.457 -5.558 1.00 1.27 S ATOM 222 CE MET A 16 -5.815 5.152 -6.857 1.00 1.96 C ATOM 0 H MET A 16 -7.918 5.012 -0.569 1.00 0.21 H new ATOM 0 HA MET A 16 -5.665 3.677 -1.732 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.755 4.406 -2.913 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.253 6.072 -2.702 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.189 5.609 -4.010 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.706 3.949 -4.230 1.00 0.43 H new ATOM 0 HE1 MET A 16 -6.253 5.407 -7.822 1.00 1.96 H new ATOM 0 HE2 MET A 16 -4.930 5.764 -6.687 1.00 1.96 H new ATOM 0 HE3 MET A 16 -5.534 4.099 -6.853 1.00 1.96 H new ATOM 232 N ASP A 17 -5.334 6.651 -0.448 1.00 0.19 N ATOM 233 CA ASP A 17 -4.371 7.630 0.035 1.00 0.29 C ATOM 234 C ASP A 17 -3.279 6.920 0.825 1.00 0.21 C ATOM 235 O ASP A 17 -2.089 7.105 0.571 1.00 0.19 O ATOM 236 CB ASP A 17 -5.067 8.658 0.937 1.00 0.49 C ATOM 237 CG ASP A 17 -6.164 9.435 0.231 1.00 1.32 C ATOM 238 OD1 ASP A 17 -7.155 8.818 -0.208 1.00 2.25 O ATOM 239 OD2 ASP A 17 -6.058 10.675 0.137 1.00 1.42 O ATOM 0 H ASP A 17 -6.280 6.791 -0.095 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.932 8.147 -0.819 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.493 8.145 1.799 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -4.324 9.358 1.318 1.00 0.49 H new ATOM 244 N THR A 18 -3.708 6.087 1.768 1.00 0.20 N ATOM 245 CA THR A 18 -2.802 5.303 2.596 1.00 0.21 C ATOM 246 C THR A 18 -1.874 4.442 1.737 1.00 0.15 C ATOM 247 O THR A 18 -0.671 4.374 1.993 1.00 0.17 O ATOM 248 CB THR A 18 -3.600 4.409 3.568 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.383 5.236 4.437 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.683 3.522 4.397 1.00 0.40 C ATOM 0 H THR A 18 -4.695 5.937 1.979 1.00 0.20 H new ATOM 0 HA THR A 18 -2.189 5.997 3.171 1.00 0.21 H new ATOM 0 HB THR A 18 -4.248 3.760 2.978 1.00 0.30 H new ATOM 0 HG1 THR A 18 -4.893 4.671 5.055 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.282 2.907 5.069 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.104 2.878 3.735 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.005 4.145 4.981 1.00 0.40 H new ATOM 258 N LEU A 19 -2.436 3.809 0.709 1.00 0.13 N ATOM 259 CA LEU A 19 -1.650 2.982 -0.197 1.00 0.17 C ATOM 260 C LEU A 19 -0.532 3.798 -0.833 1.00 0.15 C ATOM 261 O LEU A 19 0.624 3.388 -0.815 1.00 0.19 O ATOM 262 CB LEU A 19 -2.529 2.367 -1.289 1.00 0.24 C ATOM 263 CG LEU A 19 -1.777 1.481 -2.284 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.220 0.246 -1.595 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.679 1.085 -3.436 1.00 0.41 C ATOM 0 H LEU A 19 -3.430 3.854 0.485 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.213 2.174 0.389 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.314 1.776 -0.816 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.021 3.170 -1.837 1.00 0.24 H new ATOM 0 HG LEU A 19 -0.941 2.055 -2.683 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -0.690 -0.368 -2.323 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.532 0.549 -0.806 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.038 -0.329 -1.162 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.125 0.455 -4.132 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.538 0.534 -3.053 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -3.024 1.981 -3.953 1.00 0.41 H new ATOM 277 N GLN A 20 -0.881 4.964 -1.368 1.00 0.14 N ATOM 278 CA GLN A 20 0.093 5.842 -2.011 1.00 0.19 C ATOM 279 C GLN A 20 1.246 6.153 -1.063 1.00 0.14 C ATOM 280 O GLN A 20 2.420 6.027 -1.429 1.00 0.16 O ATOM 281 CB GLN A 20 -0.579 7.148 -2.438 1.00 0.30 C ATOM 282 CG GLN A 20 0.352 8.109 -3.160 1.00 1.22 C ATOM 283 CD GLN A 20 0.727 7.636 -4.552 1.00 1.62 C ATOM 284 OE1 GLN A 20 1.824 7.909 -5.040 1.00 2.27 O ATOM 285 NE2 GLN A 20 -0.187 6.940 -5.208 1.00 2.07 N ATOM 0 H GLN A 20 -1.835 5.325 -1.369 1.00 0.14 H new ATOM 0 HA GLN A 20 0.486 5.330 -2.889 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -1.422 6.916 -3.088 1.00 0.30 H new ATOM 0 HB3 GLN A 20 -0.984 7.643 -1.555 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -0.126 9.086 -3.231 1.00 1.22 H new ATOM 0 HG3 GLN A 20 1.259 8.240 -2.570 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -1.084 6.735 -4.768 1.00 2.07 H new ATOM 0 HE22 GLN A 20 0.006 6.609 -6.153 1.00 2.07 H new ATOM 294 N ILE A 21 0.896 6.547 0.156 1.00 0.12 N ATOM 295 CA ILE A 21 1.882 6.865 1.181 1.00 0.14 C ATOM 296 C ILE A 21 2.773 5.658 1.451 1.00 0.09 C ATOM 297 O ILE A 21 4.003 5.759 1.440 1.00 0.12 O ATOM 298 CB ILE A 21 1.202 7.301 2.500 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.233 8.455 2.236 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.249 7.708 3.531 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.592 8.848 3.443 1.00 0.36 C ATOM 0 H ILE A 21 -0.072 6.654 0.460 1.00 0.12 H new ATOM 0 HA ILE A 21 2.486 7.693 0.810 1.00 0.14 H new ATOM 0 HB ILE A 21 0.639 6.457 2.899 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.799 9.322 1.897 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.438 8.175 1.424 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.753 8.012 4.453 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.907 6.863 3.734 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.837 8.540 3.144 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.255 9.672 3.178 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.186 7.995 3.771 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.070 9.160 4.250 1.00 0.36 H new ATOM 313 N HIS A 22 2.141 4.509 1.657 1.00 0.09 N ATOM 314 CA HIS A 22 2.861 3.285 1.950 1.00 0.10 C ATOM 315 C HIS A 22 3.802 2.907 0.810 1.00 0.11 C ATOM 316 O HIS A 22 4.938 2.524 1.056 1.00 0.19 O ATOM 317 CB HIS A 22 1.888 2.134 2.229 1.00 0.16 C ATOM 318 CG HIS A 22 2.579 0.826 2.458 1.00 0.19 C ATOM 319 ND1 HIS A 22 2.988 0.371 3.692 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.963 -0.117 1.565 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.600 -0.806 3.515 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.612 -1.146 2.237 1.00 0.28 N ATOM 0 H HIS A 22 1.127 4.404 1.625 1.00 0.09 H new ATOM 0 HA HIS A 22 3.460 3.465 2.843 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.286 2.379 3.104 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.202 2.034 1.388 1.00 0.16 H new ATOM 0 HD2 HIS A 22 2.792 -0.076 0.499 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.027 -1.399 4.310 1.00 0.30 H new ATOM 0 HE2 HIS A 22 4.015 -1.990 1.829 1.00 0.28 H new ATOM 330 N VAL A 23 3.333 3.005 -0.428 1.00 0.11 N ATOM 331 CA VAL A 23 4.142 2.603 -1.577 1.00 0.15 C ATOM 332 C VAL A 23 5.408 3.455 -1.689 1.00 0.15 C ATOM 333 O VAL A 23 6.476 2.948 -2.033 1.00 0.21 O ATOM 334 CB VAL A 23 3.349 2.678 -2.904 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.218 2.258 -4.078 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.105 1.805 -2.840 1.00 0.23 C ATOM 0 H VAL A 23 2.405 3.356 -0.663 1.00 0.11 H new ATOM 0 HA VAL A 23 4.423 1.564 -1.406 1.00 0.15 H new ATOM 0 HB VAL A 23 3.042 3.714 -3.050 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.639 2.319 -4.999 1.00 0.24 H new ATOM 0 HG12 VAL A 23 5.081 2.920 -4.147 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.558 1.233 -3.930 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.564 1.873 -3.783 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.396 0.770 -2.663 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.463 2.146 -2.028 1.00 0.23 H new ATOM 346 N MET A 24 5.295 4.737 -1.364 1.00 0.13 N ATOM 347 CA MET A 24 6.441 5.638 -1.443 1.00 0.18 C ATOM 348 C MET A 24 7.363 5.461 -0.242 1.00 0.15 C ATOM 349 O MET A 24 8.503 5.921 -0.248 1.00 0.27 O ATOM 350 CB MET A 24 5.984 7.090 -1.553 1.00 0.28 C ATOM 351 CG MET A 24 5.206 7.380 -2.823 1.00 0.40 C ATOM 352 SD MET A 24 4.924 9.141 -3.069 1.00 1.24 S ATOM 353 CE MET A 24 6.611 9.720 -3.244 1.00 2.10 C ATOM 0 H MET A 24 4.430 5.174 -1.046 1.00 0.13 H new ATOM 0 HA MET A 24 7.001 5.383 -2.343 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.363 7.334 -0.691 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.856 7.742 -1.513 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.750 6.979 -3.678 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.247 6.863 -2.784 1.00 0.40 H new ATOM 0 HE1 MET A 24 6.666 10.438 -4.063 1.00 2.10 H new ATOM 0 HE2 MET A 24 6.929 10.200 -2.318 1.00 2.10 H new ATOM 0 HE3 MET A 24 7.265 8.875 -3.458 1.00 2.10 H new ATOM 363 N GLU A 25 6.852 4.819 0.798 1.00 0.14 N ATOM 364 CA GLU A 25 7.677 4.421 1.931 1.00 0.22 C ATOM 365 C GLU A 25 8.292 3.054 1.667 1.00 0.19 C ATOM 366 O GLU A 25 9.419 2.765 2.074 1.00 0.39 O ATOM 367 CB GLU A 25 6.840 4.366 3.212 1.00 0.42 C ATOM 368 CG GLU A 25 6.433 5.728 3.740 1.00 1.15 C ATOM 369 CD GLU A 25 7.627 6.577 4.118 1.00 1.77 C ATOM 370 OE1 GLU A 25 8.490 6.086 4.879 1.00 2.49 O ATOM 371 OE2 GLU A 25 7.717 7.730 3.649 1.00 2.18 O ATOM 0 H GLU A 25 5.869 4.562 0.882 1.00 0.14 H new ATOM 0 HA GLU A 25 8.469 5.159 2.059 1.00 0.22 H new ATOM 0 HB2 GLU A 25 5.942 3.778 3.023 1.00 0.42 H new ATOM 0 HB3 GLU A 25 7.407 3.843 3.982 1.00 0.42 H new ATOM 0 HG2 GLU A 25 5.845 6.248 2.983 1.00 1.15 H new ATOM 0 HG3 GLU A 25 5.790 5.600 4.611 1.00 1.15 H new ATOM 378 N CYS A 26 7.537 2.233 0.959 1.00 0.18 N ATOM 379 CA CYS A 26 7.903 0.855 0.682 1.00 0.22 C ATOM 380 C CYS A 26 8.807 0.781 -0.549 1.00 0.46 C ATOM 381 O CYS A 26 8.456 0.173 -1.560 1.00 0.82 O ATOM 382 CB CYS A 26 6.618 0.047 0.461 1.00 0.37 C ATOM 383 SG CYS A 26 6.814 -1.765 0.451 1.00 0.49 S ATOM 0 H CYS A 26 6.641 2.508 0.555 1.00 0.18 H new ATOM 0 HA CYS A 26 8.457 0.440 1.524 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.905 0.312 1.242 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.178 0.351 -0.489 1.00 0.37 H new ATOM 0 HG CYS A 26 5.821 -2.312 1.086 1.00 0.49 H new