USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 235 hydrogens (2 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 GLY N :NH3+ -117:sc= 0.356 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -170:sc= -0.41 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0.0619 X(o=0.062,f=-0.00077) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.631 3.376 -3.122 1.00 1.00 N ATOM 2 CA GLY A 1 5.155 1.961 -3.017 1.00 1.00 C ATOM 3 C GLY A 1 4.017 1.843 -4.037 1.00 1.00 C ATOM 4 O GLY A 1 3.692 2.845 -4.644 1.00 1.00 O ATOM 0 H1 GLY A 1 6.620 3.387 -3.444 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.039 3.892 -3.804 1.00 1.00 H new ATOM 0 H3 GLY A 1 5.566 3.834 -2.191 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.958 1.258 -3.240 1.00 1.00 H new ATOM 0 HA3 GLY A 1 4.805 1.737 -2.009 1.00 1.00 H new ATOM 10 N ILE A 2 3.435 0.686 -4.212 1.00 1.00 N ATOM 11 CA ILE A 2 2.321 0.553 -5.209 1.00 1.00 C ATOM 12 C ILE A 2 0.968 0.312 -4.530 1.00 1.00 C ATOM 13 O ILE A 2 0.447 -0.784 -4.511 1.00 1.00 O ATOM 14 CB ILE A 2 2.631 -0.625 -6.180 1.00 1.00 C ATOM 15 CG1 ILE A 2 3.307 -1.811 -5.407 1.00 1.00 C ATOM 16 CG2 ILE A 2 3.575 -0.115 -7.300 1.00 1.00 C ATOM 17 CD1 ILE A 2 3.294 -3.102 -6.256 1.00 1.00 C ATOM 0 H ILE A 2 3.678 -0.170 -3.713 1.00 1.00 H new ATOM 0 HA ILE A 2 2.254 1.491 -5.760 1.00 1.00 H new ATOM 0 HB ILE A 2 1.701 -0.989 -6.616 1.00 1.00 H new ATOM 0 HG12 ILE A 2 4.334 -1.547 -5.155 1.00 1.00 H new ATOM 0 HG13 ILE A 2 2.782 -1.984 -4.467 1.00 1.00 H new ATOM 0 HG21 ILE A 2 3.799 -0.931 -7.986 1.00 1.00 H new ATOM 0 HG22 ILE A 2 3.089 0.694 -7.845 1.00 1.00 H new ATOM 0 HG23 ILE A 2 4.501 0.251 -6.857 1.00 1.00 H new ATOM 0 HD11 ILE A 2 3.768 -3.909 -5.698 1.00 1.00 H new ATOM 0 HD12 ILE A 2 2.264 -3.376 -6.486 1.00 1.00 H new ATOM 0 HD13 ILE A 2 3.840 -2.933 -7.184 1.00 1.00 H new ATOM 29 N GLY A 3 0.435 1.366 -3.976 1.00 1.00 N ATOM 30 CA GLY A 3 -0.893 1.254 -3.293 1.00 1.00 C ATOM 31 C GLY A 3 -1.925 1.668 -4.348 1.00 1.00 C ATOM 32 O GLY A 3 -2.232 0.878 -5.219 1.00 1.00 O ATOM 0 H GLY A 3 0.855 2.295 -3.964 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.072 0.237 -2.945 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.942 1.903 -2.419 1.00 1.00 H new ATOM 36 N ALA A 4 -2.434 2.875 -4.257 1.00 1.00 N ATOM 37 CA ALA A 4 -3.454 3.391 -5.244 1.00 1.00 C ATOM 38 C ALA A 4 -3.239 2.831 -6.666 1.00 1.00 C ATOM 39 O ALA A 4 -4.156 2.420 -7.347 1.00 1.00 O ATOM 40 CB ALA A 4 -3.369 4.924 -5.270 1.00 1.00 C ATOM 0 H ALA A 4 -2.184 3.542 -3.527 1.00 1.00 H new ATOM 0 HA ALA A 4 -4.440 3.058 -4.921 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -4.099 5.317 -5.978 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -3.580 5.317 -4.275 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -2.368 5.228 -5.575 1.00 1.00 H new ATOM 46 N VAL A 5 -1.989 2.858 -7.037 1.00 1.00 N ATOM 47 CA VAL A 5 -1.463 2.383 -8.351 1.00 1.00 C ATOM 48 C VAL A 5 -2.100 1.079 -8.863 1.00 1.00 C ATOM 49 O VAL A 5 -2.160 0.867 -10.056 1.00 1.00 O ATOM 50 CB VAL A 5 0.087 2.185 -8.220 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.749 2.232 -9.615 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.724 3.295 -7.334 1.00 1.00 C ATOM 0 H VAL A 5 -1.254 3.221 -6.430 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.722 3.146 -9.085 1.00 1.00 H new ATOM 0 HB VAL A 5 0.255 1.214 -7.754 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.825 2.093 -9.512 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.339 1.438 -10.239 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.550 3.198 -10.080 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.799 3.131 -7.262 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.535 4.271 -7.782 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.284 3.262 -6.337 1.00 1.00 H new ATOM 62 N LEU A 6 -2.565 0.249 -7.974 1.00 1.00 N ATOM 63 CA LEU A 6 -3.183 -1.045 -8.410 1.00 1.00 C ATOM 64 C LEU A 6 -4.686 -0.976 -8.680 1.00 1.00 C ATOM 65 O LEU A 6 -5.266 -1.924 -9.173 1.00 1.00 O ATOM 66 CB LEU A 6 -2.913 -2.096 -7.328 1.00 1.00 C ATOM 67 CG LEU A 6 -1.414 -2.080 -6.872 1.00 1.00 C ATOM 68 CD1 LEU A 6 -1.215 -3.144 -5.786 1.00 1.00 C ATOM 69 CD2 LEU A 6 -0.464 -2.395 -8.058 1.00 1.00 C ATOM 0 H LEU A 6 -2.547 0.404 -6.966 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.724 -1.304 -9.364 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.558 -1.909 -6.469 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.168 -3.085 -7.709 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.179 -1.086 -6.492 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.175 -3.142 -5.461 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.861 -2.922 -4.937 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.468 -4.125 -6.187 1.00 1.00 H new ATOM 0 HD21 LEU A 6 0.569 -2.377 -7.711 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.695 -3.382 -8.457 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -0.598 -1.647 -8.840 1.00 1.00 H new ATOM 81 N LYS A 7 -5.287 0.133 -8.356 1.00 1.00 N ATOM 82 CA LYS A 7 -6.756 0.281 -8.592 1.00 1.00 C ATOM 83 C LYS A 7 -6.962 1.088 -9.872 1.00 1.00 C ATOM 84 O LYS A 7 -7.964 0.974 -10.552 1.00 1.00 O ATOM 85 CB LYS A 7 -7.395 1.009 -7.382 1.00 1.00 C ATOM 86 CG LYS A 7 -8.783 0.385 -7.081 1.00 1.00 C ATOM 87 CD LYS A 7 -8.602 -1.026 -6.463 1.00 1.00 C ATOM 88 CE LYS A 7 -9.980 -1.634 -6.161 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.811 -3.011 -5.596 1.00 1.00 N ATOM 0 H LYS A 7 -4.830 0.944 -7.939 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.229 -0.695 -8.701 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -6.748 0.923 -6.509 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -7.501 2.072 -7.597 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -9.338 1.024 -6.394 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -9.368 0.318 -7.998 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -8.052 -1.668 -7.151 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -8.013 -0.961 -5.548 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -10.519 -1.004 -5.454 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -10.578 -1.675 -7.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.745 -3.420 -5.393 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -9.313 -3.610 -6.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.257 -2.960 -4.717 1.00 1.00 H new ATOM 103 N VAL A 8 -5.988 1.897 -10.180 1.00 1.00 N ATOM 104 CA VAL A 8 -6.079 2.733 -11.412 1.00 1.00 C ATOM 105 C VAL A 8 -6.191 1.795 -12.639 1.00 1.00 C ATOM 106 O VAL A 8 -6.861 2.068 -13.623 1.00 1.00 O ATOM 107 CB VAL A 8 -4.805 3.628 -11.482 1.00 1.00 C ATOM 108 CG1 VAL A 8 -5.164 4.934 -12.213 1.00 1.00 C ATOM 109 CG2 VAL A 8 -4.308 3.995 -10.055 1.00 1.00 C ATOM 0 H VAL A 8 -5.134 2.017 -9.635 1.00 1.00 H new ATOM 0 HA VAL A 8 -6.958 3.378 -11.400 1.00 1.00 H new ATOM 0 HB VAL A 8 -4.021 3.081 -12.005 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -4.283 5.573 -12.271 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -5.512 4.704 -13.220 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -5.952 5.452 -11.667 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -3.418 4.620 -10.129 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -5.090 4.539 -9.526 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -4.067 3.084 -9.508 1.00 1.00 H new ATOM 119 N LEU A 9 -5.510 0.683 -12.515 1.00 1.00 N ATOM 120 CA LEU A 9 -5.495 -0.356 -13.589 1.00 1.00 C ATOM 121 C LEU A 9 -6.861 -1.049 -13.634 1.00 1.00 C ATOM 122 O LEU A 9 -7.106 -1.880 -14.483 1.00 1.00 O ATOM 123 CB LEU A 9 -4.402 -1.420 -13.297 1.00 1.00 C ATOM 124 CG LEU A 9 -3.184 -0.844 -12.525 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.212 -1.985 -12.227 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.466 0.231 -13.362 1.00 1.00 C ATOM 0 H LEU A 9 -4.951 0.447 -11.695 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.280 0.125 -14.543 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -4.840 -2.233 -12.718 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.059 -1.848 -14.239 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.532 -0.385 -11.600 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.350 -1.596 -11.685 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -2.712 -2.740 -11.621 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -1.879 -2.433 -13.163 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.616 0.621 -12.802 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.114 -0.209 -14.295 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.159 1.043 -13.582 1.00 1.00 H new ATOM 138 N THR A 10 -7.720 -0.693 -12.715 1.00 1.00 N ATOM 139 CA THR A 10 -9.084 -1.298 -12.664 1.00 1.00 C ATOM 140 C THR A 10 -10.053 -0.285 -13.294 1.00 1.00 C ATOM 141 O THR A 10 -11.231 -0.552 -13.416 1.00 1.00 O ATOM 142 CB THR A 10 -9.494 -1.565 -11.185 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.308 -1.848 -10.445 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.278 -2.872 -11.050 1.00 1.00 C ATOM 0 H THR A 10 -7.532 -0.001 -11.990 1.00 1.00 H new ATOM 0 HA THR A 10 -9.105 -2.246 -13.201 1.00 1.00 H new ATOM 0 HB THR A 10 -10.066 -0.700 -10.849 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.549 -2.173 -9.552 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.548 -3.028 -10.006 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.183 -2.818 -11.655 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.662 -3.703 -11.393 1.00 1.00 H new ATOM 152 N THR A 11 -9.535 0.860 -13.671 1.00 1.00 N ATOM 153 CA THR A 11 -10.403 1.909 -14.300 1.00 1.00 C ATOM 154 C THR A 11 -9.921 2.162 -15.736 1.00 1.00 C ATOM 155 O THR A 11 -10.725 2.236 -16.644 1.00 1.00 O ATOM 156 CB THR A 11 -10.318 3.210 -13.464 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.213 2.807 -12.103 1.00 1.00 O ATOM 158 CG2 THR A 11 -11.648 3.971 -13.477 1.00 1.00 C ATOM 0 H THR A 11 -8.552 1.114 -13.571 1.00 1.00 H new ATOM 0 HA THR A 11 -11.440 1.575 -14.326 1.00 1.00 H new ATOM 0 HB THR A 11 -9.500 3.814 -13.857 1.00 1.00 H new ATOM 0 HG1 THR A 11 -10.154 3.600 -11.531 1.00 1.00 H new ATOM 0 HG21 THR A 11 -11.554 4.879 -12.881 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.906 4.235 -14.503 1.00 1.00 H new ATOM 0 HG23 THR A 11 -12.432 3.341 -13.057 1.00 1.00 H new ATOM 166 N GLY A 12 -8.630 2.294 -15.906 1.00 1.00 N ATOM 167 CA GLY A 12 -8.081 2.536 -17.270 1.00 1.00 C ATOM 168 C GLY A 12 -6.986 1.506 -17.508 1.00 1.00 C ATOM 169 O GLY A 12 -7.223 0.318 -17.489 1.00 1.00 O ATOM 0 H GLY A 12 -7.936 2.245 -15.160 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.865 2.444 -18.022 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.681 3.547 -17.349 1.00 1.00 H new ATOM 173 N LEU A 13 -5.807 2.014 -17.717 1.00 1.00 N ATOM 174 CA LEU A 13 -4.584 1.194 -17.972 1.00 1.00 C ATOM 175 C LEU A 13 -3.472 2.256 -18.139 1.00 1.00 C ATOM 176 O LEU A 13 -2.892 2.433 -19.195 1.00 1.00 O ATOM 177 CB LEU A 13 -4.775 0.355 -19.272 1.00 1.00 C ATOM 178 CG LEU A 13 -5.034 -1.137 -18.933 1.00 1.00 C ATOM 179 CD1 LEU A 13 -6.131 -1.673 -19.875 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.737 -1.950 -19.129 1.00 1.00 C ATOM 0 H LEU A 13 -5.630 3.018 -17.722 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.356 0.479 -17.181 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.612 0.752 -19.847 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.888 0.441 -19.899 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.355 -1.231 -17.896 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -6.324 -2.722 -19.649 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -7.045 -1.097 -19.734 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.800 -1.580 -20.909 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.924 -2.997 -18.890 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -3.409 -1.868 -20.165 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.960 -1.561 -18.471 1.00 1.00 H new ATOM 192 N PRO A 14 -3.223 2.956 -17.054 1.00 1.00 N ATOM 193 CA PRO A 14 -2.237 4.064 -16.928 1.00 1.00 C ATOM 194 C PRO A 14 -2.402 5.128 -18.015 1.00 1.00 C ATOM 195 O PRO A 14 -2.964 6.187 -17.805 1.00 1.00 O ATOM 196 CB PRO A 14 -2.422 4.675 -15.537 1.00 1.00 C ATOM 197 CG PRO A 14 -2.978 3.508 -14.734 1.00 1.00 C ATOM 198 CD PRO A 14 -3.880 2.775 -15.721 1.00 1.00 C ATOM 0 HA PRO A 14 -1.230 3.668 -17.057 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.480 5.038 -15.125 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.110 5.520 -15.554 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.181 2.862 -14.366 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -3.536 3.853 -13.864 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -3.969 1.719 -15.465 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -4.888 3.190 -15.718 1.00 1.00 H new ATOM 206 N ALA A 15 -1.907 4.822 -19.175 1.00 1.00 N ATOM 207 CA ALA A 15 -2.015 5.798 -20.300 1.00 1.00 C ATOM 208 C ALA A 15 -3.134 5.462 -21.289 1.00 1.00 C ATOM 209 O ALA A 15 -3.594 6.336 -21.996 1.00 1.00 O ATOM 210 CB ALA A 15 -0.675 5.837 -21.026 1.00 1.00 C ATOM 0 H ALA A 15 -1.434 3.946 -19.398 1.00 1.00 H new ATOM 0 HA ALA A 15 -2.268 6.770 -19.877 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -0.730 6.544 -21.853 1.00 1.00 H new ATOM 0 HB2 ALA A 15 0.106 6.150 -20.332 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.441 4.845 -21.412 1.00 1.00 H new ATOM 216 N LEU A 16 -3.552 4.225 -21.325 1.00 1.00 N ATOM 217 CA LEU A 16 -4.640 3.817 -22.280 1.00 1.00 C ATOM 218 C LEU A 16 -5.796 4.805 -22.440 1.00 1.00 C ATOM 219 O LEU A 16 -6.253 5.061 -23.544 1.00 1.00 O ATOM 220 CB LEU A 16 -5.176 2.476 -21.819 1.00 1.00 C ATOM 221 CG LEU A 16 -4.433 1.317 -22.531 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.978 1.128 -23.972 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.887 1.491 -22.561 1.00 1.00 C ATOM 0 H LEU A 16 -3.191 3.474 -20.737 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.182 3.778 -23.269 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -5.057 2.382 -20.740 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -6.244 2.414 -22.029 1.00 1.00 H new ATOM 0 HG LEU A 16 -4.631 0.423 -21.939 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -4.446 0.310 -24.458 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -6.042 0.895 -23.931 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -4.830 2.046 -24.540 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -2.435 0.642 -23.075 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.635 2.411 -23.089 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.507 1.542 -21.541 1.00 1.00 H new ATOM 235 N ILE A 17 -6.241 5.334 -21.331 1.00 1.00 N ATOM 236 CA ILE A 17 -7.365 6.311 -21.379 1.00 1.00 C ATOM 237 C ILE A 17 -6.953 7.490 -22.263 1.00 1.00 C ATOM 238 O ILE A 17 -7.738 8.029 -23.018 1.00 1.00 O ATOM 239 CB ILE A 17 -7.703 6.836 -19.945 1.00 1.00 C ATOM 240 CG1 ILE A 17 -6.637 6.517 -18.865 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.040 6.260 -19.496 1.00 1.00 C ATOM 242 CD1 ILE A 17 -5.354 7.313 -19.171 1.00 1.00 C ATOM 0 H ILE A 17 -5.877 5.133 -20.400 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.248 5.818 -21.785 1.00 1.00 H new ATOM 0 HB ILE A 17 -7.734 7.922 -20.033 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.014 6.778 -17.876 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.422 5.448 -18.853 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.276 6.625 -18.497 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.821 6.570 -20.190 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.980 5.172 -19.480 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -4.600 7.093 -18.415 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -4.976 7.030 -20.153 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -5.577 8.380 -19.161 1.00 1.00 H new ATOM 254 N SER A 18 -5.705 7.852 -22.160 1.00 1.00 N ATOM 255 CA SER A 18 -5.212 8.995 -22.978 1.00 1.00 C ATOM 256 C SER A 18 -4.665 8.465 -24.300 1.00 1.00 C ATOM 257 O SER A 18 -4.117 9.198 -25.098 1.00 1.00 O ATOM 258 CB SER A 18 -4.099 9.747 -22.219 1.00 1.00 C ATOM 259 OG SER A 18 -4.818 10.630 -21.361 1.00 1.00 O ATOM 0 H SER A 18 -5.013 7.413 -21.553 1.00 1.00 H new ATOM 0 HA SER A 18 -6.035 9.684 -23.170 1.00 1.00 H new ATOM 0 HB2 SER A 18 -3.467 9.063 -21.652 1.00 1.00 H new ATOM 0 HB3 SER A 18 -3.447 10.293 -22.901 1.00 1.00 H new ATOM 0 HG SER A 18 -4.185 11.157 -20.829 1.00 1.00 H new ATOM 265 N TRP A 19 -4.837 7.193 -24.513 1.00 1.00 N ATOM 266 CA TRP A 19 -4.350 6.569 -25.771 1.00 1.00 C ATOM 267 C TRP A 19 -5.538 6.397 -26.702 1.00 1.00 C ATOM 268 O TRP A 19 -5.644 7.081 -27.703 1.00 1.00 O ATOM 269 CB TRP A 19 -3.684 5.188 -25.435 1.00 1.00 C ATOM 270 CG TRP A 19 -2.513 4.791 -26.374 1.00 1.00 C ATOM 271 CD1 TRP A 19 -1.257 4.391 -25.967 1.00 1.00 C ATOM 272 CD2 TRP A 19 -2.470 4.727 -27.751 1.00 1.00 C ATOM 273 NE1 TRP A 19 -0.469 4.094 -26.973 1.00 1.00 N ATOM 274 CE2 TRP A 19 -1.175 4.287 -28.057 1.00 1.00 C ATOM 275 CE3 TRP A 19 -3.363 4.979 -28.791 1.00 1.00 C ATOM 276 CZ2 TRP A 19 -0.788 4.109 -29.383 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -2.976 4.801 -30.114 1.00 1.00 C ATOM 278 CH2 TRP A 19 -1.689 4.364 -30.411 1.00 1.00 C ATOM 0 H TRP A 19 -5.297 6.554 -23.865 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.602 7.194 -26.259 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.316 5.216 -24.409 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.447 4.411 -25.479 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.955 4.329 -24.932 1.00 1.00 H new ATOM 0 HE1 TRP A 19 0.499 3.777 -26.920 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -4.364 5.316 -28.567 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 0.212 3.773 -29.613 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -3.675 5.002 -30.912 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -1.390 4.223 -31.439 1.00 1.00 H new ATOM 289 N ILE A 20 -6.429 5.510 -26.352 1.00 1.00 N ATOM 290 CA ILE A 20 -7.587 5.299 -27.233 1.00 1.00 C ATOM 291 C ILE A 20 -8.742 6.228 -26.856 1.00 1.00 C ATOM 292 O ILE A 20 -9.411 6.730 -27.739 1.00 1.00 O ATOM 293 CB ILE A 20 -7.949 3.796 -27.099 1.00 1.00 C ATOM 294 CG1 ILE A 20 -7.258 2.975 -28.233 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.460 3.654 -27.147 1.00 1.00 C ATOM 296 CD1 ILE A 20 -7.462 1.456 -28.008 1.00 1.00 C ATOM 0 H ILE A 20 -6.399 4.937 -25.509 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.363 5.542 -28.272 1.00 1.00 H new ATOM 0 HB ILE A 20 -7.589 3.403 -26.148 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -7.669 3.263 -29.200 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.193 3.205 -28.258 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -9.730 2.602 -27.054 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.905 4.217 -26.326 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.832 4.041 -28.096 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -6.973 0.901 -28.809 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -7.029 1.169 -27.050 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -8.528 1.228 -28.007 1.00 1.00 H new ATOM 308 N LYS A 21 -8.965 6.447 -25.583 1.00 1.00 N ATOM 309 CA LYS A 21 -10.107 7.351 -25.236 1.00 1.00 C ATOM 310 C LYS A 21 -9.758 8.771 -25.676 1.00 1.00 C ATOM 311 O LYS A 21 -10.647 9.550 -25.962 1.00 1.00 O ATOM 312 CB LYS A 21 -10.368 7.302 -23.704 1.00 1.00 C ATOM 313 CG LYS A 21 -11.813 6.793 -23.413 1.00 1.00 C ATOM 314 CD LYS A 21 -12.411 7.616 -22.244 1.00 1.00 C ATOM 315 CE LYS A 21 -13.814 7.066 -21.833 1.00 1.00 C ATOM 316 NZ LYS A 21 -13.858 6.786 -20.364 1.00 1.00 N ATOM 0 H LYS A 21 -8.435 6.061 -24.802 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.013 7.027 -25.748 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.641 6.645 -23.226 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.232 8.294 -23.274 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.435 6.895 -24.302 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.795 5.734 -23.157 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -11.737 7.581 -21.388 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.498 8.662 -22.538 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.586 7.790 -22.094 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.031 6.154 -22.390 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -14.798 6.421 -20.108 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.135 6.078 -20.124 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -13.672 7.664 -19.838 1.00 1.00 H new ATOM 330 N ARG A 22 -8.482 9.066 -25.733 1.00 1.00 N ATOM 331 CA ARG A 22 -8.071 10.439 -26.159 1.00 1.00 C ATOM 332 C ARG A 22 -8.456 10.539 -27.635 1.00 1.00 C ATOM 333 O ARG A 22 -9.185 11.420 -28.049 1.00 1.00 O ATOM 334 CB ARG A 22 -6.542 10.584 -25.954 1.00 1.00 C ATOM 335 CG ARG A 22 -6.042 11.922 -26.585 1.00 1.00 C ATOM 336 CD ARG A 22 -4.603 12.280 -26.113 1.00 1.00 C ATOM 337 NE ARG A 22 -3.663 12.143 -27.279 1.00 1.00 N ATOM 338 CZ ARG A 22 -2.542 11.493 -27.147 1.00 1.00 C ATOM 339 NH1 ARG A 22 -2.597 10.235 -26.851 1.00 1.00 N ATOM 340 NH2 ARG A 22 -1.421 12.139 -27.311 1.00 1.00 N ATOM 0 H ARG A 22 -7.719 8.427 -25.507 1.00 1.00 H new ATOM 0 HA ARG A 22 -8.552 11.232 -25.586 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.306 10.564 -24.890 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.024 9.741 -26.411 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.058 11.840 -27.672 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -6.724 12.728 -26.316 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -4.576 13.298 -25.724 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.297 11.620 -25.302 1.00 1.00 H new ATOM 0 HE ARG A 22 -3.904 12.561 -28.177 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -3.501 9.779 -26.728 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -1.736 9.699 -26.741 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -1.434 13.133 -27.538 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -0.531 11.650 -27.212 1.00 1.00 H new ATOM 354 N LYS A 23 -7.935 9.597 -28.379 1.00 1.00 N ATOM 355 CA LYS A 23 -8.204 9.533 -29.846 1.00 1.00 C ATOM 356 C LYS A 23 -9.716 9.630 -30.056 1.00 1.00 C ATOM 357 O LYS A 23 -10.199 10.441 -30.817 1.00 1.00 O ATOM 358 CB LYS A 23 -7.650 8.189 -30.397 1.00 1.00 C ATOM 359 CG LYS A 23 -7.463 8.247 -31.944 1.00 1.00 C ATOM 360 CD LYS A 23 -8.783 7.960 -32.728 1.00 1.00 C ATOM 361 CE LYS A 23 -9.251 6.493 -32.518 1.00 1.00 C ATOM 362 NZ LYS A 23 -10.353 6.147 -33.482 1.00 1.00 N ATOM 0 H LYS A 23 -7.326 8.859 -28.026 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.716 10.351 -30.376 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.696 7.964 -29.921 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -8.333 7.379 -30.141 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.088 9.232 -32.223 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -6.705 7.522 -32.241 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -9.563 8.645 -32.396 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -8.626 8.146 -33.790 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -8.410 5.813 -32.659 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -9.601 6.360 -31.494 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -10.653 5.163 -33.327 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -11.161 6.784 -33.329 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -10.008 6.254 -34.457 1.00 1.00 H new ATOM 376 N ARG A 24 -10.420 8.777 -29.359 1.00 1.00 N ATOM 377 CA ARG A 24 -11.912 8.761 -29.466 1.00 1.00 C ATOM 378 C ARG A 24 -12.608 10.125 -29.275 1.00 1.00 C ATOM 379 O ARG A 24 -13.737 10.283 -29.703 1.00 1.00 O ATOM 380 CB ARG A 24 -12.459 7.772 -28.423 1.00 1.00 C ATOM 381 CG ARG A 24 -13.482 6.823 -29.081 1.00 1.00 C ATOM 382 CD ARG A 24 -14.718 6.677 -28.182 1.00 1.00 C ATOM 383 NE ARG A 24 -15.856 7.367 -28.868 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.856 6.654 -29.290 1.00 1.00 C ATOM 385 NH1 ARG A 24 -17.547 5.998 -28.407 1.00 1.00 N ATOM 386 NH2 ARG A 24 -17.094 6.639 -30.566 1.00 1.00 N ATOM 0 H ARG A 24 -10.026 8.088 -28.718 1.00 1.00 H new ATOM 0 HA ARG A 24 -12.136 8.466 -30.491 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.640 7.195 -27.992 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.930 8.317 -27.605 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.776 7.211 -30.056 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -13.028 5.847 -29.250 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -14.950 5.625 -28.017 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.535 7.120 -27.203 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.846 8.378 -29.001 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -17.297 6.054 -27.420 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -18.340 5.427 -28.701 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.504 7.176 -31.201 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -17.871 6.090 -30.933 1.00 1.00 H new ATOM 400 N GLN A 25 -11.930 11.048 -28.643 1.00 1.00 N ATOM 401 CA GLN A 25 -12.509 12.402 -28.403 1.00 1.00 C ATOM 402 C GLN A 25 -11.999 13.456 -29.390 1.00 1.00 C ATOM 403 O GLN A 25 -12.350 14.611 -29.250 1.00 1.00 O ATOM 404 CB GLN A 25 -12.158 12.810 -26.952 1.00 1.00 C ATOM 405 CG GLN A 25 -13.393 12.632 -26.044 1.00 1.00 C ATOM 406 CD GLN A 25 -14.147 13.968 -25.898 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.816 14.219 -24.918 1.00 1.00 O ATOM 408 NE2 GLN A 25 -14.073 14.864 -26.842 1.00 1.00 N ATOM 0 H GLN A 25 -10.986 10.918 -28.278 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.587 12.351 -28.553 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.333 12.200 -26.583 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -11.824 13.847 -26.927 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.056 11.876 -26.465 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.083 12.273 -25.063 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -13.518 14.680 -27.677 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -14.570 15.749 -26.745 1.00 1.00 H new ATOM 417 N GLN A 26 -11.201 13.045 -30.342 1.00 1.00 N ATOM 418 CA GLN A 26 -10.653 14.005 -31.352 1.00 1.00 C ATOM 419 C GLN A 26 -11.065 13.587 -32.768 1.00 1.00 C ATOM 420 O GLN A 26 -11.705 12.580 -32.983 1.00 1.00 O ATOM 421 CB GLN A 26 -9.112 14.029 -31.234 1.00 1.00 C ATOM 422 CG GLN A 26 -8.691 14.746 -29.925 1.00 1.00 C ATOM 423 CD GLN A 26 -7.274 15.301 -30.104 1.00 1.00 C ATOM 424 OE1 GLN A 26 -6.336 14.564 -30.312 1.00 1.00 O ATOM 425 NE2 GLN A 26 -7.046 16.577 -30.037 1.00 1.00 N ATOM 0 H GLN A 26 -10.902 12.078 -30.465 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.054 15.000 -31.160 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -8.723 13.011 -31.242 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -8.681 14.542 -32.094 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.387 15.553 -29.695 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -8.721 14.050 -29.086 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -7.815 17.224 -29.863 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -6.098 16.933 -30.158 1.00 1.00 H new HETATM 434 N NH2 A 27 -10.715 14.344 -33.768 1.00 1.00 N TER 437 NH2 A 27