USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 228 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 Single : A 7 LYS NZ :NH3+ 153:sc= -0.071 (180deg=-0.995) USER MOD Single : A 10 THR OG1 : rot -160:sc= -0.371 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 170:sc= -1.11! USER MOD Single : A 21 LYS NZ :NH3+ 152:sc= -0.174 (180deg=-0.873) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00966) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.0099) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.965 -3.024 -3.673 1.00 1.00 N ATOM 11 CA ILE A 2 0.583 -2.726 -4.169 1.00 1.00 C ATOM 12 C ILE A 2 0.050 -1.483 -3.434 1.00 1.00 C ATOM 13 O ILE A 2 0.832 -0.668 -2.990 1.00 1.00 O ATOM 14 CB ILE A 2 -0.307 -3.979 -3.902 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.416 -4.287 -2.366 1.00 1.00 C ATOM 16 CG2 ILE A 2 0.308 -5.197 -4.629 1.00 1.00 C ATOM 17 CD1 ILE A 2 -1.900 -4.386 -1.946 1.00 1.00 C ATOM 0 HA ILE A 2 0.577 -2.514 -5.238 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.310 -3.777 -4.278 1.00 1.00 H new ATOM 0 HG12 ILE A 2 0.097 -5.221 -2.138 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.080 -3.503 -1.794 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -0.308 -6.078 -4.448 1.00 1.00 H new ATOM 0 HG22 ILE A 2 0.351 -4.998 -5.700 1.00 1.00 H new ATOM 0 HG23 ILE A 2 1.315 -5.375 -4.253 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -1.963 -4.600 -0.879 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -2.402 -3.442 -2.157 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -2.384 -5.187 -2.505 1.00 1.00 H new ATOM 29 N GLY A 3 -1.246 -1.361 -3.325 1.00 1.00 N ATOM 30 CA GLY A 3 -1.853 -0.186 -2.625 1.00 1.00 C ATOM 31 C GLY A 3 -2.558 0.674 -3.652 1.00 1.00 C ATOM 32 O GLY A 3 -3.768 0.717 -3.717 1.00 1.00 O ATOM 0 H GLY A 3 -1.919 -2.032 -3.695 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.558 -0.521 -1.864 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -1.082 0.390 -2.114 1.00 1.00 H new ATOM 36 N ALA A 4 -1.762 1.333 -4.450 1.00 1.00 N ATOM 37 CA ALA A 4 -2.357 2.213 -5.502 1.00 1.00 C ATOM 38 C ALA A 4 -2.511 1.394 -6.782 1.00 1.00 C ATOM 39 O ALA A 4 -3.546 1.431 -7.411 1.00 1.00 O ATOM 40 CB ALA A 4 -1.423 3.420 -5.742 1.00 1.00 C ATOM 0 H ALA A 4 -0.743 1.303 -4.423 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.333 2.585 -5.189 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.852 4.065 -6.509 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.310 3.983 -4.815 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.447 3.065 -6.072 1.00 1.00 H new ATOM 46 N VAL A 5 -1.462 0.686 -7.107 1.00 1.00 N ATOM 47 CA VAL A 5 -1.372 -0.202 -8.315 1.00 1.00 C ATOM 48 C VAL A 5 -2.716 -0.815 -8.767 1.00 1.00 C ATOM 49 O VAL A 5 -2.954 -1.008 -9.942 1.00 1.00 O ATOM 50 CB VAL A 5 -0.331 -1.330 -7.988 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.091 -2.065 -9.284 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.945 -0.708 -7.347 1.00 1.00 C ATOM 0 H VAL A 5 -0.608 0.686 -6.549 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.059 0.413 -9.159 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.798 -2.032 -7.297 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.813 -2.845 -9.041 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.786 -2.515 -9.749 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.543 -1.354 -9.975 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.662 -1.498 -7.123 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.393 0.002 -8.043 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.675 -0.192 -6.426 1.00 1.00 H new ATOM 62 N LEU A 6 -3.560 -1.098 -7.814 1.00 1.00 N ATOM 63 CA LEU A 6 -4.890 -1.701 -8.142 1.00 1.00 C ATOM 64 C LEU A 6 -5.819 -0.618 -8.706 1.00 1.00 C ATOM 65 O LEU A 6 -6.434 -0.792 -9.745 1.00 1.00 O ATOM 66 CB LEU A 6 -5.513 -2.309 -6.855 1.00 1.00 C ATOM 67 CG LEU A 6 -4.448 -3.089 -6.018 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.977 -3.285 -4.587 1.00 1.00 C ATOM 69 CD2 LEU A 6 -4.177 -4.472 -6.657 1.00 1.00 C ATOM 0 H LEU A 6 -3.390 -0.939 -6.821 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.761 -2.487 -8.886 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -5.944 -1.514 -6.247 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -6.328 -2.980 -7.126 1.00 1.00 H new ATOM 0 HG LEU A 6 -3.519 -2.519 -5.998 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -4.239 -3.829 -3.997 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -5.161 -2.312 -4.131 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.907 -3.853 -4.617 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.434 -5.007 -6.066 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -5.102 -5.048 -6.684 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.804 -4.337 -7.672 1.00 1.00 H new ATOM 81 N LYS A 7 -5.887 0.480 -7.996 1.00 1.00 N ATOM 82 CA LYS A 7 -6.746 1.632 -8.411 1.00 1.00 C ATOM 83 C LYS A 7 -6.543 1.881 -9.906 1.00 1.00 C ATOM 84 O LYS A 7 -7.466 2.110 -10.661 1.00 1.00 O ATOM 85 CB LYS A 7 -6.353 2.895 -7.596 1.00 1.00 C ATOM 86 CG LYS A 7 -7.647 3.677 -7.247 1.00 1.00 C ATOM 87 CD LYS A 7 -7.300 5.032 -6.556 1.00 1.00 C ATOM 88 CE LYS A 7 -8.355 6.121 -6.893 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.722 5.515 -6.981 1.00 1.00 N ATOM 0 H LYS A 7 -5.372 0.629 -7.128 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.795 1.407 -8.219 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.826 2.610 -6.686 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.675 3.523 -8.174 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -8.222 3.862 -8.154 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -8.275 3.077 -6.588 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.252 4.891 -5.476 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.314 5.365 -6.878 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.343 6.897 -6.128 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -8.102 6.601 -7.838 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.436 6.235 -6.750 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -9.884 5.163 -7.946 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.796 4.726 -6.308 1.00 1.00 H new ATOM 103 N VAL A 8 -5.288 1.820 -10.259 1.00 1.00 N ATOM 104 CA VAL A 8 -4.851 2.024 -11.664 1.00 1.00 C ATOM 105 C VAL A 8 -5.755 1.204 -12.615 1.00 1.00 C ATOM 106 O VAL A 8 -6.387 1.727 -13.520 1.00 1.00 O ATOM 107 CB VAL A 8 -3.359 1.591 -11.722 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.743 1.979 -13.062 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.558 2.318 -10.598 1.00 1.00 C ATOM 0 H VAL A 8 -4.526 1.631 -9.608 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.940 3.061 -11.986 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.313 0.510 -11.591 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.698 1.669 -13.086 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.286 1.487 -13.868 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.803 3.060 -13.191 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.512 2.013 -10.641 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.627 3.396 -10.741 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.974 2.054 -9.626 1.00 1.00 H new ATOM 119 N LEU A 9 -5.786 -0.074 -12.333 1.00 1.00 N ATOM 120 CA LEU A 9 -6.593 -1.046 -13.134 1.00 1.00 C ATOM 121 C LEU A 9 -8.102 -0.904 -12.928 1.00 1.00 C ATOM 122 O LEU A 9 -8.863 -1.711 -13.423 1.00 1.00 O ATOM 123 CB LEU A 9 -6.182 -2.494 -12.764 1.00 1.00 C ATOM 124 CG LEU A 9 -4.705 -2.612 -12.302 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.412 -4.085 -12.032 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.733 -2.102 -13.385 1.00 1.00 C ATOM 0 H LEU A 9 -5.271 -0.496 -11.560 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.384 -0.825 -14.181 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.834 -2.858 -11.970 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.339 -3.141 -13.627 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.565 -2.005 -11.408 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.378 -4.196 -11.705 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -5.080 -4.452 -11.253 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -4.568 -4.660 -12.945 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.708 -2.199 -13.028 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -3.859 -2.691 -14.293 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.945 -1.055 -13.600 1.00 1.00 H new ATOM 138 N THR A 10 -8.512 0.103 -12.203 1.00 1.00 N ATOM 139 CA THR A 10 -9.978 0.302 -11.974 1.00 1.00 C ATOM 140 C THR A 10 -10.366 1.552 -12.785 1.00 1.00 C ATOM 141 O THR A 10 -11.512 1.958 -12.830 1.00 1.00 O ATOM 142 CB THR A 10 -10.290 0.546 -10.466 1.00 1.00 C ATOM 143 OG1 THR A 10 -9.170 0.150 -9.681 1.00 1.00 O ATOM 144 CG2 THR A 10 -11.361 -0.426 -9.981 1.00 1.00 C ATOM 0 H THR A 10 -7.903 0.792 -11.762 1.00 1.00 H new ATOM 0 HA THR A 10 -10.537 -0.583 -12.279 1.00 1.00 H new ATOM 0 HB THR A 10 -10.569 1.595 -10.370 1.00 1.00 H new ATOM 0 HG1 THR A 10 -9.456 -0.002 -8.756 1.00 1.00 H new ATOM 0 HG21 THR A 10 -11.568 -0.243 -8.927 1.00 1.00 H new ATOM 0 HG22 THR A 10 -12.273 -0.281 -10.560 1.00 1.00 H new ATOM 0 HG23 THR A 10 -11.009 -1.449 -10.109 1.00 1.00 H new ATOM 152 N THR A 11 -9.373 2.137 -13.408 1.00 1.00 N ATOM 153 CA THR A 11 -9.575 3.354 -14.243 1.00 1.00 C ATOM 154 C THR A 11 -9.115 2.968 -15.658 1.00 1.00 C ATOM 155 O THR A 11 -9.906 3.005 -16.580 1.00 1.00 O ATOM 156 CB THR A 11 -8.728 4.486 -13.627 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.128 4.540 -12.262 1.00 1.00 O ATOM 158 CG2 THR A 11 -9.122 5.864 -14.160 1.00 1.00 C ATOM 0 H THR A 11 -8.407 1.810 -13.369 1.00 1.00 H new ATOM 0 HA THR A 11 -10.606 3.704 -14.284 1.00 1.00 H new ATOM 0 HB THR A 11 -7.676 4.288 -13.831 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.625 5.244 -11.801 1.00 1.00 H new ATOM 0 HG21 THR A 11 -8.496 6.626 -13.695 1.00 1.00 H new ATOM 0 HG22 THR A 11 -8.983 5.889 -15.241 1.00 1.00 H new ATOM 0 HG23 THR A 11 -10.168 6.060 -13.924 1.00 1.00 H new ATOM 166 N GLY A 12 -7.865 2.614 -15.830 1.00 1.00 N ATOM 167 CA GLY A 12 -7.398 2.227 -17.181 1.00 1.00 C ATOM 168 C GLY A 12 -6.216 1.284 -17.015 1.00 1.00 C ATOM 169 O GLY A 12 -6.287 0.253 -16.380 1.00 1.00 O ATOM 0 H GLY A 12 -7.159 2.579 -15.095 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.199 1.740 -17.737 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.105 3.109 -17.751 1.00 1.00 H new ATOM 173 N LEU A 13 -5.158 1.725 -17.622 1.00 1.00 N ATOM 174 CA LEU A 13 -3.850 1.015 -17.639 1.00 1.00 C ATOM 175 C LEU A 13 -2.693 2.051 -17.752 1.00 1.00 C ATOM 176 O LEU A 13 -1.673 1.767 -18.352 1.00 1.00 O ATOM 177 CB LEU A 13 -3.869 0.037 -18.849 1.00 1.00 C ATOM 178 CG LEU A 13 -3.984 0.790 -20.217 1.00 1.00 C ATOM 179 CD1 LEU A 13 -3.604 -0.195 -21.343 1.00 1.00 C ATOM 180 CD2 LEU A 13 -5.434 1.317 -20.461 1.00 1.00 C ATOM 0 H LEU A 13 -5.146 2.604 -18.140 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.688 0.452 -16.720 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -2.960 -0.564 -18.842 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -4.707 -0.652 -18.744 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.314 1.650 -20.204 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.677 0.309 -22.307 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -2.582 -0.543 -21.192 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.284 -1.047 -21.326 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -5.477 1.834 -21.420 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.129 0.478 -20.470 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.709 2.007 -19.664 1.00 1.00 H new ATOM 192 N PRO A 14 -2.862 3.223 -17.180 1.00 1.00 N ATOM 193 CA PRO A 14 -1.981 4.384 -17.413 1.00 1.00 C ATOM 194 C PRO A 14 -2.588 5.267 -18.522 1.00 1.00 C ATOM 195 O PRO A 14 -3.604 4.924 -19.105 1.00 1.00 O ATOM 196 CB PRO A 14 -1.887 5.090 -16.060 1.00 1.00 C ATOM 197 CG PRO A 14 -3.291 4.853 -15.453 1.00 1.00 C ATOM 198 CD PRO A 14 -3.908 3.655 -16.213 1.00 1.00 C ATOM 0 HA PRO A 14 -0.983 4.118 -17.761 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.100 4.667 -15.436 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -1.668 6.152 -16.172 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.220 4.640 -14.386 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -3.914 5.741 -15.560 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.169 2.847 -15.529 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -4.824 3.945 -16.728 1.00 1.00 H new ATOM 206 N ALA A 15 -1.936 6.379 -18.751 1.00 1.00 N ATOM 207 CA ALA A 15 -2.317 7.415 -19.781 1.00 1.00 C ATOM 208 C ALA A 15 -3.113 6.965 -21.023 1.00 1.00 C ATOM 209 O ALA A 15 -3.817 7.755 -21.627 1.00 1.00 O ATOM 210 CB ALA A 15 -1.033 8.109 -20.260 1.00 1.00 C ATOM 0 H ALA A 15 -1.096 6.631 -18.231 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.017 8.059 -19.249 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.284 8.863 -21.006 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.540 8.586 -19.413 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.363 7.371 -20.701 1.00 1.00 H new ATOM 216 N LEU A 16 -2.971 5.716 -21.367 1.00 1.00 N ATOM 217 CA LEU A 16 -3.665 5.115 -22.545 1.00 1.00 C ATOM 218 C LEU A 16 -5.129 5.547 -22.642 1.00 1.00 C ATOM 219 O LEU A 16 -5.654 5.794 -23.715 1.00 1.00 O ATOM 220 CB LEU A 16 -3.573 3.585 -22.424 1.00 1.00 C ATOM 221 CG LEU A 16 -2.234 3.027 -22.988 1.00 1.00 C ATOM 222 CD1 LEU A 16 -2.285 3.003 -24.538 1.00 1.00 C ATOM 223 CD2 LEU A 16 -1.002 3.831 -22.508 1.00 1.00 C ATOM 0 H LEU A 16 -2.378 5.059 -20.859 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.176 5.466 -23.454 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -3.671 3.299 -21.377 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -4.407 3.130 -22.958 1.00 1.00 H new ATOM 0 HG LEU A 16 -2.120 2.013 -22.604 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.345 2.612 -24.927 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -3.107 2.366 -24.865 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -2.439 4.015 -24.913 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.097 3.397 -22.932 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.095 4.867 -22.833 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.946 3.796 -21.420 1.00 1.00 H new ATOM 235 N ILE A 17 -5.744 5.626 -21.491 1.00 1.00 N ATOM 236 CA ILE A 17 -7.183 6.031 -21.446 1.00 1.00 C ATOM 237 C ILE A 17 -7.414 7.397 -22.120 1.00 1.00 C ATOM 238 O ILE A 17 -8.461 7.662 -22.670 1.00 1.00 O ATOM 239 CB ILE A 17 -7.710 6.130 -19.966 1.00 1.00 C ATOM 240 CG1 ILE A 17 -6.674 5.746 -18.871 1.00 1.00 C ATOM 241 CG2 ILE A 17 -8.924 5.200 -19.831 1.00 1.00 C ATOM 242 CD1 ILE A 17 -5.754 6.941 -18.582 1.00 1.00 C ATOM 0 H ILE A 17 -5.317 5.430 -20.586 1.00 1.00 H new ATOM 0 HA ILE A 17 -7.728 5.256 -21.985 1.00 1.00 H new ATOM 0 HB ILE A 17 -7.951 7.179 -19.796 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.190 5.444 -17.960 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.083 4.892 -19.201 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.309 5.250 -18.813 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.701 5.512 -20.529 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.625 4.176 -20.056 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.031 6.666 -17.814 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.227 7.223 -19.493 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.351 7.784 -18.233 1.00 1.00 H new ATOM 254 N SER A 18 -6.415 8.226 -22.046 1.00 1.00 N ATOM 255 CA SER A 18 -6.485 9.596 -22.655 1.00 1.00 C ATOM 256 C SER A 18 -5.740 9.618 -24.002 1.00 1.00 C ATOM 257 O SER A 18 -5.620 10.650 -24.628 1.00 1.00 O ATOM 258 CB SER A 18 -5.840 10.592 -21.665 1.00 1.00 C ATOM 259 OG SER A 18 -6.938 11.342 -21.147 1.00 1.00 O ATOM 0 H SER A 18 -5.532 8.015 -21.581 1.00 1.00 H new ATOM 0 HA SER A 18 -7.522 9.874 -22.843 1.00 1.00 H new ATOM 0 HB2 SER A 18 -5.305 10.072 -20.871 1.00 1.00 H new ATOM 0 HB3 SER A 18 -5.119 11.238 -22.165 1.00 1.00 H new ATOM 0 HG SER A 18 -6.634 11.888 -20.392 1.00 1.00 H new ATOM 265 N TRP A 19 -5.275 8.458 -24.374 1.00 1.00 N ATOM 266 CA TRP A 19 -4.514 8.209 -25.635 1.00 1.00 C ATOM 267 C TRP A 19 -5.514 7.581 -26.622 1.00 1.00 C ATOM 268 O TRP A 19 -6.055 8.251 -27.485 1.00 1.00 O ATOM 269 CB TRP A 19 -3.308 7.245 -25.277 1.00 1.00 C ATOM 270 CG TRP A 19 -1.977 7.409 -26.067 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.737 7.685 -25.517 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.731 7.286 -27.422 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.220 7.740 -26.414 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.349 7.503 -27.568 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.503 7.016 -28.552 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.249 7.449 -28.826 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.903 6.965 -29.812 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.530 7.181 -29.947 1.00 1.00 C ATOM 0 H TRP A 19 -5.402 7.615 -23.814 1.00 1.00 H new ATOM 0 HA TRP A 19 -4.093 9.107 -26.088 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.084 7.371 -24.218 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.651 6.219 -25.411 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.574 7.839 -24.461 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.208 7.929 -26.245 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.565 6.846 -28.452 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.311 7.614 -28.930 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.503 6.758 -30.686 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -0.072 7.140 -30.924 1.00 1.00 H new ATOM 289 N ILE A 20 -5.781 6.310 -26.458 1.00 1.00 N ATOM 290 CA ILE A 20 -6.730 5.671 -27.402 1.00 1.00 C ATOM 291 C ILE A 20 -8.180 5.994 -27.062 1.00 1.00 C ATOM 292 O ILE A 20 -8.967 6.175 -27.967 1.00 1.00 O ATOM 293 CB ILE A 20 -6.451 4.133 -27.367 1.00 1.00 C ATOM 294 CG1 ILE A 20 -5.840 3.700 -28.727 1.00 1.00 C ATOM 295 CG2 ILE A 20 -7.762 3.357 -27.150 1.00 1.00 C ATOM 296 CD1 ILE A 20 -5.281 2.258 -28.636 1.00 1.00 C ATOM 0 H ILE A 20 -5.394 5.707 -25.732 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.578 6.060 -28.409 1.00 1.00 H new ATOM 0 HB ILE A 20 -5.763 3.917 -26.549 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.599 3.753 -29.507 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.043 4.388 -29.010 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -7.552 2.288 -27.128 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.211 3.658 -26.204 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.453 3.575 -27.965 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.857 1.971 -29.598 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.506 2.216 -27.870 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -6.086 1.571 -28.375 1.00 1.00 H new ATOM 308 N LYS A 21 -8.539 6.078 -25.811 1.00 1.00 N ATOM 309 CA LYS A 21 -9.973 6.387 -25.539 1.00 1.00 C ATOM 310 C LYS A 21 -10.249 7.855 -25.819 1.00 1.00 C ATOM 311 O LYS A 21 -11.394 8.255 -25.830 1.00 1.00 O ATOM 312 CB LYS A 21 -10.287 6.024 -24.076 1.00 1.00 C ATOM 313 CG LYS A 21 -11.215 4.794 -24.062 1.00 1.00 C ATOM 314 CD LYS A 21 -12.689 5.266 -24.092 1.00 1.00 C ATOM 315 CE LYS A 21 -13.604 4.194 -23.501 1.00 1.00 C ATOM 316 NZ LYS A 21 -13.287 4.005 -22.055 1.00 1.00 N ATOM 0 H LYS A 21 -7.935 5.953 -24.998 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.618 5.801 -26.193 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.366 5.809 -23.534 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.765 6.864 -23.572 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -11.007 4.157 -24.922 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.031 4.195 -23.170 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.792 6.193 -23.528 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.987 5.483 -25.118 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.647 4.487 -23.619 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.474 3.254 -24.038 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -14.137 3.679 -21.553 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -12.533 3.296 -21.955 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -12.970 4.908 -21.648 1.00 1.00 H new ATOM 330 N ARG A 22 -9.211 8.614 -26.044 1.00 1.00 N ATOM 331 CA ARG A 22 -9.409 10.064 -26.338 1.00 1.00 C ATOM 332 C ARG A 22 -9.543 10.110 -27.869 1.00 1.00 C ATOM 333 O ARG A 22 -10.469 10.669 -28.429 1.00 1.00 O ATOM 334 CB ARG A 22 -8.164 10.835 -25.850 1.00 1.00 C ATOM 335 CG ARG A 22 -8.121 12.270 -26.478 1.00 1.00 C ATOM 336 CD ARG A 22 -7.155 13.238 -25.731 1.00 1.00 C ATOM 337 NE ARG A 22 -7.976 14.025 -24.745 1.00 1.00 N ATOM 338 CZ ARG A 22 -7.667 14.111 -23.485 1.00 1.00 C ATOM 339 NH1 ARG A 22 -7.284 13.027 -22.898 1.00 1.00 N ATOM 340 NH2 ARG A 22 -7.765 15.267 -22.890 1.00 1.00 N ATOM 0 H ARG A 22 -8.241 8.297 -26.037 1.00 1.00 H new ATOM 0 HA ARG A 22 -10.273 10.512 -25.848 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -8.179 10.909 -24.763 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -7.261 10.287 -26.120 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -7.814 12.194 -27.521 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -9.126 12.693 -26.471 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -6.373 12.679 -25.218 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -6.660 13.905 -26.436 1.00 1.00 H new ATOM 0 HE ARG A 22 -8.809 14.511 -25.079 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -7.234 12.153 -23.422 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -7.031 13.044 -21.910 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -8.080 16.084 -23.413 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -7.527 15.354 -21.902 1.00 1.00 H new ATOM 354 N LYS A 23 -8.595 9.488 -28.513 1.00 1.00 N ATOM 355 CA LYS A 23 -8.608 9.461 -30.006 1.00 1.00 C ATOM 356 C LYS A 23 -9.819 8.688 -30.546 1.00 1.00 C ATOM 357 O LYS A 23 -10.426 9.106 -31.513 1.00 1.00 O ATOM 358 CB LYS A 23 -7.299 8.808 -30.487 1.00 1.00 C ATOM 359 CG LYS A 23 -7.188 8.880 -32.051 1.00 1.00 C ATOM 360 CD LYS A 23 -6.934 7.463 -32.636 1.00 1.00 C ATOM 361 CE LYS A 23 -8.249 6.686 -32.859 1.00 1.00 C ATOM 362 NZ LYS A 23 -8.970 7.198 -34.074 1.00 1.00 N ATOM 0 H LYS A 23 -7.815 8.999 -28.075 1.00 1.00 H new ATOM 0 HA LYS A 23 -8.686 10.481 -30.382 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.446 9.313 -30.033 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.264 7.768 -30.162 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -8.105 9.295 -32.469 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -6.376 9.550 -32.335 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -6.400 7.552 -33.582 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.291 6.901 -31.959 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -8.034 5.624 -32.978 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.889 6.785 -31.982 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -9.807 6.608 -34.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -9.268 8.181 -33.912 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -8.335 7.159 -34.897 1.00 1.00 H new ATOM 376 N ARG A 24 -10.158 7.568 -29.949 1.00 1.00 N ATOM 377 CA ARG A 24 -11.345 6.803 -30.465 1.00 1.00 C ATOM 378 C ARG A 24 -12.597 7.673 -30.636 1.00 1.00 C ATOM 379 O ARG A 24 -13.422 7.371 -31.475 1.00 1.00 O ATOM 380 CB ARG A 24 -11.705 5.627 -29.513 1.00 1.00 C ATOM 381 CG ARG A 24 -12.252 4.464 -30.392 1.00 1.00 C ATOM 382 CD ARG A 24 -13.120 3.484 -29.565 1.00 1.00 C ATOM 383 NE ARG A 24 -14.333 3.149 -30.385 1.00 1.00 N ATOM 384 CZ ARG A 24 -15.520 3.416 -29.926 1.00 1.00 C ATOM 385 NH1 ARG A 24 -15.783 4.671 -29.714 1.00 1.00 N ATOM 386 NH2 ARG A 24 -16.351 2.438 -29.711 1.00 1.00 N ATOM 0 H ARG A 24 -9.680 7.157 -29.147 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.045 6.432 -31.445 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.827 5.304 -28.953 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.451 5.940 -28.783 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.844 4.873 -31.211 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.419 3.923 -30.841 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.557 2.581 -29.327 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.412 3.937 -28.617 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.226 2.713 -31.301 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.076 5.380 -29.907 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.697 4.947 -29.354 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.068 1.477 -29.902 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -17.285 2.632 -29.351 1.00 1.00 H new ATOM 400 N GLN A 25 -12.715 8.707 -29.840 1.00 1.00 N ATOM 401 CA GLN A 25 -13.915 9.604 -29.954 1.00 1.00 C ATOM 402 C GLN A 25 -13.571 10.895 -30.723 1.00 1.00 C ATOM 403 O GLN A 25 -14.414 11.475 -31.380 1.00 1.00 O ATOM 404 CB GLN A 25 -14.440 9.955 -28.527 1.00 1.00 C ATOM 405 CG GLN A 25 -13.287 10.123 -27.520 1.00 1.00 C ATOM 406 CD GLN A 25 -13.858 10.550 -26.171 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.710 9.892 -25.617 1.00 1.00 O ATOM 408 NE2 GLN A 25 -13.431 11.638 -25.602 1.00 1.00 N ATOM 0 H GLN A 25 -12.041 8.970 -29.121 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.691 9.077 -30.510 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -15.022 10.875 -28.570 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -15.112 9.169 -28.183 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -12.739 9.186 -27.417 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -12.579 10.869 -27.881 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -12.714 12.203 -26.056 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -13.813 11.926 -24.701 1.00 1.00 H new ATOM 417 N GLN A 26 -12.330 11.296 -30.612 1.00 1.00 N ATOM 418 CA GLN A 26 -11.844 12.529 -31.297 1.00 1.00 C ATOM 419 C GLN A 26 -10.796 12.088 -32.324 1.00 1.00 C ATOM 420 O GLN A 26 -9.626 11.941 -32.028 1.00 1.00 O ATOM 421 CB GLN A 26 -11.203 13.487 -30.252 1.00 1.00 C ATOM 422 CG GLN A 26 -12.204 13.772 -29.111 1.00 1.00 C ATOM 423 CD GLN A 26 -11.592 14.779 -28.127 1.00 1.00 C ATOM 424 OE1 GLN A 26 -11.014 14.412 -27.123 1.00 1.00 O ATOM 425 NE2 GLN A 26 -11.693 16.054 -28.374 1.00 1.00 N ATOM 0 H GLN A 26 -11.620 10.810 -30.064 1.00 1.00 H new ATOM 0 HA GLN A 26 -12.662 13.058 -31.786 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.295 13.041 -29.847 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -10.912 14.421 -30.733 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -13.134 14.167 -29.520 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -12.452 12.846 -28.592 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -12.176 16.374 -29.214 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -11.289 16.732 -27.728 1.00 1.00 H new