USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 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 Set 1.1: A 21 LYS NZ :NH3+ -135:sc= 1.11 (180deg=0) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.407 K(o=0.71,f=-8.1!) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.286 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 160:sc= -0.0374 (180deg=-0.358) USER MOD Single : A 10 THR OG1 : rot -118:sc= -0.479 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.966 -4.044 -6.519 1.00 1.00 N ATOM 2 CA GLY A 1 3.950 -4.084 -5.425 1.00 1.00 C ATOM 3 C GLY A 1 2.590 -3.913 -6.105 1.00 1.00 C ATOM 4 O GLY A 1 2.577 -3.728 -7.305 1.00 1.00 O ATOM 0 H1 GLY A 1 5.380 -4.990 -6.643 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.510 -3.746 -7.405 1.00 1.00 H new ATOM 0 H3 GLY A 1 5.716 -3.368 -6.271 1.00 1.00 H new ATOM 0 HA2 GLY A 1 3.999 -5.028 -4.882 1.00 1.00 H new ATOM 0 HA3 GLY A 1 4.126 -3.290 -4.700 1.00 1.00 H new ATOM 10 N ILE A 2 1.508 -3.972 -5.368 1.00 1.00 N ATOM 11 CA ILE A 2 0.148 -3.811 -5.992 1.00 1.00 C ATOM 12 C ILE A 2 -0.566 -2.522 -5.536 1.00 1.00 C ATOM 13 O ILE A 2 -1.256 -1.902 -6.316 1.00 1.00 O ATOM 14 CB ILE A 2 -0.718 -5.055 -5.625 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.803 -5.332 -4.078 1.00 1.00 C ATOM 16 CG2 ILE A 2 -0.201 -6.297 -6.390 1.00 1.00 C ATOM 17 CD1 ILE A 2 0.491 -5.962 -3.478 1.00 1.00 C ATOM 0 H ILE A 2 1.503 -4.125 -4.360 1.00 1.00 H new ATOM 0 HA ILE A 2 0.279 -3.732 -7.071 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.739 -4.834 -5.935 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -1.012 -4.395 -3.562 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -1.644 -5.998 -3.884 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -0.809 -7.163 -6.130 1.00 1.00 H new ATOM 0 HG22 ILE A 2 -0.266 -6.117 -7.463 1.00 1.00 H new ATOM 0 HG23 ILE A 2 0.837 -6.487 -6.116 1.00 1.00 H new ATOM 0 HD11 ILE A 2 0.355 -6.123 -2.409 1.00 1.00 H new ATOM 0 HD12 ILE A 2 0.691 -6.916 -3.966 1.00 1.00 H new ATOM 0 HD13 ILE A 2 1.332 -5.288 -3.639 1.00 1.00 H new ATOM 29 N GLY A 3 -0.366 -2.184 -4.286 1.00 1.00 N ATOM 30 CA GLY A 3 -0.951 -0.969 -3.611 1.00 1.00 C ATOM 31 C GLY A 3 -1.657 0.068 -4.495 1.00 1.00 C ATOM 32 O GLY A 3 -2.823 0.353 -4.301 1.00 1.00 O ATOM 0 H GLY A 3 0.219 -2.738 -3.661 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.665 -1.313 -2.862 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.147 -0.463 -3.077 1.00 1.00 H new ATOM 36 N ALA A 4 -0.933 0.605 -5.441 1.00 1.00 N ATOM 37 CA ALA A 4 -1.523 1.631 -6.360 1.00 1.00 C ATOM 38 C ALA A 4 -1.912 0.998 -7.690 1.00 1.00 C ATOM 39 O ALA A 4 -2.812 1.471 -8.350 1.00 1.00 O ATOM 40 CB ALA A 4 -0.500 2.740 -6.609 1.00 1.00 C ATOM 0 H ALA A 4 0.045 0.378 -5.620 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.416 2.046 -5.893 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -0.928 3.487 -7.277 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.235 3.210 -5.662 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.394 2.315 -7.065 1.00 1.00 H new ATOM 46 N VAL A 5 -1.236 -0.056 -8.059 1.00 1.00 N ATOM 47 CA VAL A 5 -1.549 -0.745 -9.352 1.00 1.00 C ATOM 48 C VAL A 5 -3.048 -1.084 -9.326 1.00 1.00 C ATOM 49 O VAL A 5 -3.777 -0.877 -10.276 1.00 1.00 O ATOM 50 CB VAL A 5 -0.691 -2.039 -9.460 1.00 1.00 C ATOM 51 CG1 VAL A 5 -0.756 -2.585 -10.900 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.790 -1.732 -9.110 1.00 1.00 C ATOM 0 H VAL A 5 -0.477 -0.474 -7.521 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.321 -0.116 -10.213 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.085 -2.777 -8.761 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.154 -3.491 -10.973 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.790 -2.815 -11.156 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.369 -1.836 -11.591 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.379 -2.645 -9.189 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.181 -0.987 -9.803 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.851 -1.348 -8.092 1.00 1.00 H new ATOM 62 N LEU A 6 -3.458 -1.593 -8.195 1.00 1.00 N ATOM 63 CA LEU A 6 -4.896 -1.977 -8.015 1.00 1.00 C ATOM 64 C LEU A 6 -5.838 -0.776 -8.213 1.00 1.00 C ATOM 65 O LEU A 6 -7.024 -0.959 -8.409 1.00 1.00 O ATOM 66 CB LEU A 6 -5.101 -2.550 -6.597 1.00 1.00 C ATOM 67 CG LEU A 6 -4.163 -3.759 -6.339 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.413 -4.275 -4.910 1.00 1.00 C ATOM 69 CD2 LEU A 6 -4.440 -4.908 -7.339 1.00 1.00 C ATOM 0 H LEU A 6 -2.862 -1.761 -7.385 1.00 1.00 H new ATOM 0 HA LEU A 6 -5.137 -2.726 -8.770 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.909 -1.773 -5.857 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -6.139 -2.859 -6.473 1.00 1.00 H new ATOM 0 HG LEU A 6 -3.130 -3.433 -6.466 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.761 -5.126 -4.711 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -4.201 -3.481 -4.194 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.454 -4.584 -4.812 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.767 -5.740 -7.132 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -5.472 -5.241 -7.233 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -4.276 -4.553 -8.356 1.00 1.00 H new ATOM 81 N LYS A 7 -5.280 0.405 -8.154 1.00 1.00 N ATOM 82 CA LYS A 7 -6.078 1.662 -8.331 1.00 1.00 C ATOM 83 C LYS A 7 -5.903 2.202 -9.769 1.00 1.00 C ATOM 84 O LYS A 7 -6.544 3.156 -10.156 1.00 1.00 O ATOM 85 CB LYS A 7 -5.590 2.722 -7.304 1.00 1.00 C ATOM 86 CG LYS A 7 -5.736 2.210 -5.832 1.00 1.00 C ATOM 87 CD LYS A 7 -7.199 2.408 -5.326 1.00 1.00 C ATOM 88 CE LYS A 7 -7.285 2.182 -3.794 1.00 1.00 C ATOM 89 NZ LYS A 7 -6.529 3.254 -3.069 1.00 1.00 N ATOM 0 H LYS A 7 -4.285 0.557 -7.987 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.134 1.450 -8.164 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.547 2.968 -7.502 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.163 3.641 -7.429 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.467 1.155 -5.779 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -5.045 2.748 -5.183 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.540 3.414 -5.570 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.864 1.713 -5.839 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.328 2.184 -3.477 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.877 1.204 -3.540 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -6.857 3.304 -2.083 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -5.513 3.033 -3.085 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.692 4.169 -3.535 1.00 1.00 H new ATOM 103 N VAL A 8 -5.032 1.577 -10.515 1.00 1.00 N ATOM 104 CA VAL A 8 -4.762 1.982 -11.926 1.00 1.00 C ATOM 105 C VAL A 8 -5.721 1.183 -12.837 1.00 1.00 C ATOM 106 O VAL A 8 -6.438 1.738 -13.658 1.00 1.00 O ATOM 107 CB VAL A 8 -3.257 1.663 -12.178 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.882 1.674 -13.658 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.374 2.683 -11.423 1.00 1.00 C ATOM 0 H VAL A 8 -4.481 0.780 -10.196 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.936 3.038 -12.132 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.085 0.652 -11.808 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.822 1.445 -13.766 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.471 0.926 -14.188 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -3.085 2.659 -14.077 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.323 2.457 -11.602 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.594 3.689 -11.780 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.582 2.623 -10.355 1.00 1.00 H new ATOM 119 N LEU A 9 -5.714 -0.114 -12.625 1.00 1.00 N ATOM 120 CA LEU A 9 -6.593 -1.025 -13.441 1.00 1.00 C ATOM 121 C LEU A 9 -8.071 -0.893 -13.080 1.00 1.00 C ATOM 122 O LEU A 9 -8.902 -1.689 -13.473 1.00 1.00 O ATOM 123 CB LEU A 9 -6.159 -2.505 -13.241 1.00 1.00 C ATOM 124 CG LEU A 9 -4.659 -2.614 -12.899 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.268 -4.092 -12.793 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.779 -1.913 -13.986 1.00 1.00 C ATOM 0 H LEU A 9 -5.140 -0.583 -11.924 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.472 -0.726 -14.482 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.749 -2.953 -12.441 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.368 -3.072 -14.148 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.485 -2.113 -11.947 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.208 -4.172 -12.551 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -4.856 -4.569 -12.008 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -4.462 -4.589 -13.744 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.727 -2.006 -13.718 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -3.950 -2.386 -14.953 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -4.046 -0.858 -14.045 1.00 1.00 H new ATOM 138 N THR A 10 -8.344 0.126 -12.324 1.00 1.00 N ATOM 139 CA THR A 10 -9.721 0.432 -11.872 1.00 1.00 C ATOM 140 C THR A 10 -10.216 1.639 -12.699 1.00 1.00 C ATOM 141 O THR A 10 -11.387 1.961 -12.686 1.00 1.00 O ATOM 142 CB THR A 10 -9.644 0.731 -10.345 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.250 0.689 -10.031 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.265 -0.426 -9.536 1.00 1.00 C ATOM 0 H THR A 10 -7.640 0.784 -11.989 1.00 1.00 H new ATOM 0 HA THR A 10 -10.425 -0.387 -12.021 1.00 1.00 H new ATOM 0 HB THR A 10 -10.149 1.669 -10.117 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.083 -0.024 -9.379 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.203 -0.200 -8.471 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.310 -0.549 -9.820 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.722 -1.348 -9.744 1.00 1.00 H new ATOM 152 N THR A 11 -9.300 2.277 -13.392 1.00 1.00 N ATOM 153 CA THR A 11 -9.658 3.463 -14.248 1.00 1.00 C ATOM 154 C THR A 11 -9.271 3.144 -15.707 1.00 1.00 C ATOM 155 O THR A 11 -9.898 3.592 -16.647 1.00 1.00 O ATOM 156 CB THR A 11 -8.881 4.742 -13.813 1.00 1.00 C ATOM 157 OG1 THR A 11 -8.415 4.534 -12.489 1.00 1.00 O ATOM 158 CG2 THR A 11 -9.815 5.946 -13.648 1.00 1.00 C ATOM 0 H THR A 11 -8.311 2.027 -13.403 1.00 1.00 H new ATOM 0 HA THR A 11 -10.726 3.651 -14.142 1.00 1.00 H new ATOM 0 HB THR A 11 -8.112 4.921 -14.564 1.00 1.00 H new ATOM 0 HG1 THR A 11 -7.919 5.324 -12.189 1.00 1.00 H new ATOM 0 HG21 THR A 11 -9.235 6.817 -13.344 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.312 6.153 -14.596 1.00 1.00 H new ATOM 0 HG23 THR A 11 -10.563 5.725 -12.887 1.00 1.00 H new ATOM 166 N GLY A 12 -8.228 2.370 -15.844 1.00 1.00 N ATOM 167 CA GLY A 12 -7.704 1.952 -17.165 1.00 1.00 C ATOM 168 C GLY A 12 -6.267 1.592 -16.830 1.00 1.00 C ATOM 169 O GLY A 12 -5.983 0.630 -16.148 1.00 1.00 O ATOM 0 H GLY A 12 -7.700 1.998 -15.055 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.253 1.104 -17.573 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.764 2.754 -17.901 1.00 1.00 H new ATOM 173 N LEU A 13 -5.417 2.416 -17.340 1.00 1.00 N ATOM 174 CA LEU A 13 -3.948 2.296 -17.162 1.00 1.00 C ATOM 175 C LEU A 13 -3.435 3.748 -17.209 1.00 1.00 C ATOM 176 O LEU A 13 -2.747 4.144 -18.133 1.00 1.00 O ATOM 177 CB LEU A 13 -3.378 1.411 -18.309 1.00 1.00 C ATOM 178 CG LEU A 13 -3.584 -0.099 -17.942 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.652 -0.741 -18.862 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.260 -0.867 -18.088 1.00 1.00 C ATOM 0 H LEU A 13 -5.693 3.217 -17.908 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.643 1.819 -16.231 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -3.881 1.642 -19.248 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -2.319 1.621 -18.455 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.924 -0.154 -16.908 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.782 -1.789 -18.593 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.599 -0.216 -18.742 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.328 -0.671 -19.900 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.417 -1.914 -17.830 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.909 -0.795 -19.118 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.514 -0.437 -17.420 1.00 1.00 H new ATOM 192 N PRO A 14 -3.802 4.522 -16.212 1.00 1.00 N ATOM 193 CA PRO A 14 -3.240 5.880 -15.965 1.00 1.00 C ATOM 194 C PRO A 14 -3.524 6.831 -17.138 1.00 1.00 C ATOM 195 O PRO A 14 -4.482 7.576 -17.122 1.00 1.00 O ATOM 196 CB PRO A 14 -3.865 6.414 -14.659 1.00 1.00 C ATOM 197 CG PRO A 14 -4.482 5.160 -14.000 1.00 1.00 C ATOM 198 CD PRO A 14 -4.827 4.224 -15.160 1.00 1.00 C ATOM 0 HA PRO A 14 -2.156 5.820 -15.872 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -3.114 6.874 -14.016 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.621 7.173 -14.860 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.779 4.691 -13.312 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -5.371 5.416 -13.423 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.784 3.180 -14.851 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.836 4.407 -15.529 1.00 1.00 H new ATOM 206 N ALA A 15 -2.688 6.763 -18.138 1.00 1.00 N ATOM 207 CA ALA A 15 -2.863 7.649 -19.328 1.00 1.00 C ATOM 208 C ALA A 15 -3.523 6.942 -20.502 1.00 1.00 C ATOM 209 O ALA A 15 -4.035 7.607 -21.382 1.00 1.00 O ATOM 210 CB ALA A 15 -1.502 8.168 -19.802 1.00 1.00 C ATOM 0 H ALA A 15 -1.889 6.131 -18.184 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.511 8.464 -19.005 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.641 8.813 -20.670 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.030 8.735 -19.000 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.866 7.326 -20.074 1.00 1.00 H new ATOM 216 N LEU A 16 -3.513 5.635 -20.513 1.00 1.00 N ATOM 217 CA LEU A 16 -4.149 4.923 -21.670 1.00 1.00 C ATOM 218 C LEU A 16 -5.549 5.434 -22.026 1.00 1.00 C ATOM 219 O LEU A 16 -5.894 5.505 -23.193 1.00 1.00 O ATOM 220 CB LEU A 16 -4.176 3.415 -21.359 1.00 1.00 C ATOM 221 CG LEU A 16 -3.034 2.760 -22.221 1.00 1.00 C ATOM 222 CD1 LEU A 16 -2.308 1.667 -21.437 1.00 1.00 C ATOM 223 CD2 LEU A 16 -3.610 2.181 -23.530 1.00 1.00 C ATOM 0 H LEU A 16 -3.104 5.039 -19.793 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.544 5.127 -22.554 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.012 3.235 -20.297 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.146 2.985 -21.609 1.00 1.00 H new ATOM 0 HG LEU A 16 -2.313 3.539 -22.466 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.525 1.233 -22.058 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -1.863 2.097 -20.540 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.018 0.890 -21.153 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -2.806 1.732 -24.114 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -4.356 1.422 -23.295 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -4.075 2.980 -24.107 1.00 1.00 H new ATOM 235 N ILE A 17 -6.324 5.781 -21.032 1.00 1.00 N ATOM 236 CA ILE A 17 -7.693 6.294 -21.295 1.00 1.00 C ATOM 237 C ILE A 17 -7.608 7.531 -22.215 1.00 1.00 C ATOM 238 O ILE A 17 -8.487 7.790 -23.015 1.00 1.00 O ATOM 239 CB ILE A 17 -8.357 6.654 -19.929 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.371 7.061 -18.784 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.156 5.451 -19.437 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.635 8.352 -19.140 1.00 1.00 C ATOM 0 H ILE A 17 -6.063 5.730 -20.047 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.299 5.539 -21.797 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.971 7.531 -20.136 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.922 7.195 -17.853 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.651 6.260 -18.615 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.625 5.691 -18.483 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.926 5.203 -20.167 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.489 4.599 -19.309 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.954 8.618 -18.331 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -6.067 8.206 -20.059 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -7.358 9.155 -19.285 1.00 1.00 H new ATOM 254 N SER A 18 -6.525 8.254 -22.087 1.00 1.00 N ATOM 255 CA SER A 18 -6.309 9.485 -22.911 1.00 1.00 C ATOM 256 C SER A 18 -5.367 9.161 -24.079 1.00 1.00 C ATOM 257 O SER A 18 -4.883 10.035 -24.771 1.00 1.00 O ATOM 258 CB SER A 18 -5.691 10.575 -22.027 1.00 1.00 C ATOM 259 OG SER A 18 -6.825 11.223 -21.455 1.00 1.00 O ATOM 0 H SER A 18 -5.769 8.041 -21.437 1.00 1.00 H new ATOM 0 HA SER A 18 -7.260 9.837 -23.310 1.00 1.00 H new ATOM 0 HB2 SER A 18 -5.043 10.150 -21.261 1.00 1.00 H new ATOM 0 HB3 SER A 18 -5.084 11.268 -22.610 1.00 1.00 H new ATOM 0 HG SER A 18 -6.526 11.945 -20.864 1.00 1.00 H new ATOM 265 N TRP A 19 -5.133 7.892 -24.237 1.00 1.00 N ATOM 266 CA TRP A 19 -4.254 7.368 -25.316 1.00 1.00 C ATOM 267 C TRP A 19 -5.136 6.801 -26.424 1.00 1.00 C ATOM 268 O TRP A 19 -5.159 7.306 -27.530 1.00 1.00 O ATOM 269 CB TRP A 19 -3.335 6.292 -24.700 1.00 1.00 C ATOM 270 CG TRP A 19 -1.904 6.186 -25.275 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.775 6.078 -24.498 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.444 6.155 -26.576 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.323 5.983 -25.211 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.051 6.028 -26.463 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.020 6.217 -27.843 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.745 5.963 -27.605 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.225 6.152 -28.983 1.00 1.00 C ATOM 278 CH2 TRP A 19 0.155 6.025 -28.864 1.00 1.00 C ATOM 0 H TRP A 19 -5.531 7.168 -23.639 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.629 8.148 -25.750 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.258 6.483 -23.630 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.821 5.323 -24.816 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.790 6.072 -23.418 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.276 5.892 -24.859 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.091 6.316 -27.941 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.817 5.865 -27.513 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -1.680 6.200 -29.961 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.770 5.974 -29.750 1.00 1.00 H new ATOM 289 N ILE A 20 -5.868 5.764 -26.096 1.00 1.00 N ATOM 290 CA ILE A 20 -6.738 5.160 -27.134 1.00 1.00 C ATOM 291 C ILE A 20 -8.121 5.795 -27.145 1.00 1.00 C ATOM 292 O ILE A 20 -8.659 6.008 -28.210 1.00 1.00 O ATOM 293 CB ILE A 20 -6.815 3.616 -26.862 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.065 2.854 -27.987 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.278 3.134 -26.836 1.00 1.00 C ATOM 296 CD1 ILE A 20 -4.539 3.052 -27.814 1.00 1.00 C ATOM 0 H ILE A 20 -5.897 5.324 -25.176 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.315 5.341 -28.122 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.356 3.418 -25.893 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.312 1.793 -27.949 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.382 3.221 -28.963 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.304 2.061 -26.646 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.819 3.656 -26.047 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.747 3.344 -27.797 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.011 2.517 -28.604 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.301 4.114 -27.873 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -4.230 2.664 -26.843 1.00 1.00 H new ATOM 308 N LYS A 21 -8.685 6.095 -26.005 1.00 1.00 N ATOM 309 CA LYS A 21 -10.044 6.708 -26.075 1.00 1.00 C ATOM 310 C LYS A 21 -9.913 8.133 -26.578 1.00 1.00 C ATOM 311 O LYS A 21 -10.837 8.632 -27.194 1.00 1.00 O ATOM 312 CB LYS A 21 -10.720 6.694 -24.665 1.00 1.00 C ATOM 313 CG LYS A 21 -12.125 6.012 -24.785 1.00 1.00 C ATOM 314 CD LYS A 21 -13.170 6.725 -23.874 1.00 1.00 C ATOM 315 CE LYS A 21 -14.600 6.401 -24.391 1.00 1.00 C ATOM 316 NZ LYS A 21 -15.639 7.168 -23.638 1.00 1.00 N ATOM 0 H LYS A 21 -8.291 5.953 -25.075 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.669 6.133 -26.758 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -10.097 6.152 -23.953 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.825 7.711 -24.287 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.460 6.041 -25.822 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.049 4.962 -24.504 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -13.059 6.392 -22.842 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -13.003 7.802 -23.881 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.668 6.640 -25.452 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.791 5.332 -24.292 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -16.425 6.535 -23.388 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -15.221 7.559 -22.770 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -15.995 7.944 -24.231 1.00 1.00 H new ATOM 330 N ARG A 22 -8.779 8.750 -26.330 1.00 1.00 N ATOM 331 CA ARG A 22 -8.616 10.154 -26.807 1.00 1.00 C ATOM 332 C ARG A 22 -8.739 10.141 -28.333 1.00 1.00 C ATOM 333 O ARG A 22 -9.294 11.049 -28.916 1.00 1.00 O ATOM 334 CB ARG A 22 -7.237 10.648 -26.318 1.00 1.00 C ATOM 335 CG ARG A 22 -7.106 12.201 -26.464 1.00 1.00 C ATOM 336 CD ARG A 22 -6.313 12.782 -25.255 1.00 1.00 C ATOM 337 NE ARG A 22 -5.998 14.222 -25.545 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.766 14.645 -25.533 1.00 1.00 C ATOM 339 NH1 ARG A 22 -4.030 14.286 -26.540 1.00 1.00 N ATOM 340 NH2 ARG A 22 -4.352 15.379 -24.539 1.00 1.00 N ATOM 0 H ARG A 22 -7.983 8.352 -25.832 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.375 10.833 -26.418 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.096 10.365 -25.275 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.449 10.159 -26.890 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.596 12.446 -27.396 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -8.096 12.655 -26.513 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -6.900 12.699 -24.341 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.394 12.217 -25.097 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.755 14.874 -25.753 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -4.426 13.706 -27.280 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -3.056 14.584 -26.591 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -4.991 15.617 -23.780 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -3.389 15.715 -24.520 1.00 1.00 H new ATOM 354 N LYS A 23 -8.226 9.100 -28.940 1.00 1.00 N ATOM 355 CA LYS A 23 -8.315 9.019 -30.430 1.00 1.00 C ATOM 356 C LYS A 23 -9.596 8.282 -30.856 1.00 1.00 C ATOM 357 O LYS A 23 -10.189 8.638 -31.854 1.00 1.00 O ATOM 358 CB LYS A 23 -7.060 8.283 -31.004 1.00 1.00 C ATOM 359 CG LYS A 23 -6.831 6.915 -30.332 1.00 1.00 C ATOM 360 CD LYS A 23 -5.620 6.168 -30.967 1.00 1.00 C ATOM 361 CE LYS A 23 -6.097 4.942 -31.778 1.00 1.00 C ATOM 362 NZ LYS A 23 -6.687 5.383 -33.085 1.00 1.00 N ATOM 0 H LYS A 23 -7.759 8.318 -28.480 1.00 1.00 H new ATOM 0 HA LYS A 23 -8.348 10.033 -30.829 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -7.183 8.143 -32.078 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.178 8.908 -30.863 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.655 7.056 -29.266 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -7.729 6.305 -30.429 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.068 6.847 -31.617 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.933 5.847 -30.184 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.260 4.268 -31.958 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.838 4.384 -31.206 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.004 4.550 -33.621 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.498 6.009 -32.906 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.968 5.896 -33.635 1.00 1.00 H new ATOM 376 N ARG A 24 -10.033 7.280 -30.126 1.00 1.00 N ATOM 377 CA ARG A 24 -11.286 6.564 -30.554 1.00 1.00 C ATOM 378 C ARG A 24 -12.472 7.532 -30.594 1.00 1.00 C ATOM 379 O ARG A 24 -13.456 7.269 -31.259 1.00 1.00 O ATOM 380 CB ARG A 24 -11.608 5.400 -29.566 1.00 1.00 C ATOM 381 CG ARG A 24 -11.784 4.077 -30.366 1.00 1.00 C ATOM 382 CD ARG A 24 -12.834 3.170 -29.692 1.00 1.00 C ATOM 383 NE ARG A 24 -14.201 3.675 -30.051 1.00 1.00 N ATOM 384 CZ ARG A 24 -15.015 2.896 -30.702 1.00 1.00 C ATOM 385 NH1 ARG A 24 -15.718 2.030 -30.032 1.00 1.00 N ATOM 386 NH2 ARG A 24 -15.054 3.048 -31.991 1.00 1.00 N ATOM 0 H ARG A 24 -9.592 6.932 -29.274 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.120 6.159 -31.552 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.804 5.293 -28.838 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.517 5.624 -29.007 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.092 4.302 -31.387 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.830 3.554 -30.428 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.712 2.139 -30.023 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.700 3.175 -28.610 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.489 4.618 -29.788 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.624 1.972 -29.018 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.363 1.409 -30.521 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -14.465 3.750 -32.440 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -15.673 2.466 -32.555 1.00 1.00 H new ATOM 400 N GLN A 25 -12.338 8.613 -29.870 1.00 1.00 N ATOM 401 CA GLN A 25 -13.423 9.642 -29.830 1.00 1.00 C ATOM 402 C GLN A 25 -13.082 10.823 -30.746 1.00 1.00 C ATOM 403 O GLN A 25 -13.832 11.774 -30.803 1.00 1.00 O ATOM 404 CB GLN A 25 -13.589 10.148 -28.394 1.00 1.00 C ATOM 405 CG GLN A 25 -14.070 8.991 -27.493 1.00 1.00 C ATOM 406 CD GLN A 25 -14.728 9.538 -26.224 1.00 1.00 C ATOM 407 OE1 GLN A 25 -15.522 8.871 -25.593 1.00 1.00 O ATOM 408 NE2 GLN A 25 -14.451 10.731 -25.794 1.00 1.00 N ATOM 0 H GLN A 25 -11.519 8.829 -29.301 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.350 9.186 -30.176 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.642 10.542 -28.024 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -14.307 10.967 -28.367 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.779 8.368 -28.038 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.226 8.354 -27.227 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -13.788 11.315 -26.303 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -14.897 11.084 -24.947 1.00 1.00 H new ATOM 417 N GLN A 26 -11.974 10.732 -31.432 1.00 1.00 N ATOM 418 CA GLN A 26 -11.535 11.819 -32.358 1.00 1.00 C ATOM 419 C GLN A 26 -11.532 11.235 -33.774 1.00 1.00 C ATOM 420 O GLN A 26 -10.779 11.620 -34.642 1.00 1.00 O ATOM 421 CB GLN A 26 -10.115 12.283 -31.949 1.00 1.00 C ATOM 422 CG GLN A 26 -9.877 13.712 -32.494 1.00 1.00 C ATOM 423 CD GLN A 26 -8.469 14.209 -32.137 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.550 13.455 -31.897 1.00 1.00 O ATOM 425 NE2 GLN A 26 -8.239 15.486 -32.089 1.00 1.00 N ATOM 0 H GLN A 26 -11.341 9.933 -31.389 1.00 1.00 H new ATOM 0 HA GLN A 26 -12.201 12.681 -32.315 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.013 12.272 -30.864 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.366 11.598 -32.347 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -10.005 13.718 -33.576 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.622 14.392 -32.081 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -8.990 16.147 -32.286 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -7.307 15.828 -31.855 1.00 1.00 H new HETATM 434 N NH2 A 27 -12.376 10.287 -34.041 1.00 1.00 N TER 437 NH2 A 27