USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 1 LYS N :NH3+ -144:sc= -0.334 (180deg=-2.23!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.427 K(o=-0.43,f=-1.3) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -4.84! C(o=-6.6!,f=-4.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 2.973 1.236 -1.295 1.00 0.00 C ATOM 4 O LYS A 1 2.484 2.365 -1.311 1.00 0.00 O ATOM 5 CB LYS A 1 1.125 -0.118 -2.440 1.00 0.00 C ATOM 6 CG LYS A 1 0.180 -1.310 -2.275 1.00 0.00 C ATOM 7 CD LYS A 1 0.752 -2.561 -2.945 1.00 0.00 C ATOM 8 CE LYS A 1 1.767 -3.255 -2.035 1.00 0.00 C ATOM 9 NZ LYS A 1 1.877 -4.690 -2.382 1.00 0.00 N ATOM 0 H1 LYS A 1 1.218 -0.977 0.341 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.835 0.561 0.712 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.385 0.416 -0.160 1.00 0.00 H new ATOM 0 HA LYS A 1 2.725 -0.872 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.545 0.799 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.703 -0.232 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.015 -1.504 -1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.791 -1.072 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.057 -3.251 -3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.229 -2.288 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.741 -2.775 -2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.463 -3.149 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.570 -5.147 -1.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.950 -5.147 -2.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.188 -4.785 -3.370 1.00 0.00 H new ATOM 23 N ASN A 2 4.273 0.982 -1.316 1.00 0.00 N ATOM 24 CA ASN A 2 5.246 2.060 -1.363 1.00 0.00 C ATOM 25 C ASN A 2 4.982 2.926 -2.597 1.00 0.00 C ATOM 26 O ASN A 2 4.214 2.541 -3.477 1.00 0.00 O ATOM 27 CB ASN A 2 6.671 1.512 -1.467 1.00 0.00 C ATOM 28 CG ASN A 2 7.684 2.508 -0.899 1.00 0.00 C ATOM 29 OD1 ASN A 2 7.452 3.167 0.102 1.00 0.00 O ATOM 30 ND2 ASN A 2 8.817 2.582 -1.592 1.00 0.00 N ATOM 0 H ASN A 2 4.675 0.045 -1.301 1.00 0.00 H new ATOM 0 HA ASN A 2 5.149 2.642 -0.446 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.742 0.568 -0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.908 1.301 -2.510 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.556 3.219 -1.294 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.947 2.002 -2.421 1.00 0.00 H new ATOM 37 N LEU A 3 5.634 4.080 -2.621 1.00 0.00 N ATOM 38 CA LEU A 3 5.479 5.003 -3.732 1.00 0.00 C ATOM 39 C LEU A 3 6.473 4.638 -4.836 1.00 0.00 C ATOM 40 O LEU A 3 6.919 3.494 -4.921 1.00 0.00 O ATOM 41 CB LEU A 3 5.603 6.449 -3.247 1.00 0.00 C ATOM 42 CG LEU A 3 4.448 7.382 -3.618 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.202 7.375 -5.128 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.185 7.032 -2.830 1.00 0.00 C ATOM 0 H LEU A 3 6.270 4.396 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 3 4.481 4.918 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.702 6.440 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.526 6.868 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 3 4.728 8.399 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.376 8.046 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.101 7.710 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.953 6.364 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.380 7.710 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.890 6.006 -3.052 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.383 7.130 -1.763 1.00 0.00 H new ATOM 56 N ARG A 4 6.791 5.630 -5.654 1.00 0.00 N ATOM 57 CA ARG A 4 7.724 5.427 -6.749 1.00 0.00 C ATOM 58 C ARG A 4 6.967 5.118 -8.042 1.00 0.00 C ATOM 59 O ARG A 4 7.398 4.282 -8.834 1.00 0.00 O ATOM 60 CB ARG A 4 8.689 4.279 -6.445 1.00 0.00 C ATOM 61 CG ARG A 4 9.983 4.423 -7.249 1.00 0.00 C ATOM 62 CD ARG A 4 10.713 3.083 -7.358 1.00 0.00 C ATOM 63 NE ARG A 4 10.598 2.555 -8.736 1.00 0.00 N ATOM 64 CZ ARG A 4 11.049 3.192 -9.825 1.00 0.00 C ATOM 65 NH1 ARG A 4 11.649 4.384 -9.703 1.00 0.00 N ATOM 66 NH2 ARG A 4 10.901 2.637 -11.035 1.00 0.00 N ATOM 0 H ARG A 4 6.419 6.577 -5.581 1.00 0.00 H new ATOM 0 HA ARG A 4 8.297 6.346 -6.870 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.918 4.264 -5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.214 3.327 -6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.756 4.799 -8.246 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.632 5.157 -6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.763 3.209 -7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.290 2.370 -6.650 1.00 0.00 H new ATOM 0 HE ARG A 4 10.147 1.649 -8.865 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.762 4.806 -8.781 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.993 4.869 -10.532 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.445 1.729 -11.127 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.244 3.122 -11.864 1.00 0.00 H new ATOM 80 N ARG A 5 5.849 5.809 -8.215 1.00 0.00 N ATOM 81 CA ARG A 5 5.027 5.619 -9.398 1.00 0.00 C ATOM 82 C ARG A 5 4.030 4.481 -9.174 1.00 0.00 C ATOM 83 O ARG A 5 2.993 4.421 -9.832 1.00 0.00 O ATOM 84 CB ARG A 5 5.889 5.300 -10.621 1.00 0.00 C ATOM 85 CG ARG A 5 5.311 5.947 -11.882 1.00 0.00 C ATOM 86 CD ARG A 5 3.799 5.729 -11.966 1.00 0.00 C ATOM 87 NE ARG A 5 3.270 6.321 -13.215 1.00 0.00 N ATOM 88 CZ ARG A 5 1.987 6.656 -13.404 1.00 0.00 C ATOM 89 NH1 ARG A 5 1.092 6.459 -12.426 1.00 0.00 N ATOM 90 NH2 ARG A 5 1.598 7.187 -14.571 1.00 0.00 N ATOM 0 H ARG A 5 5.494 6.501 -7.555 1.00 0.00 H new ATOM 0 HA ARG A 5 4.487 6.548 -9.580 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.906 5.658 -10.457 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.949 4.220 -10.757 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.528 7.015 -11.879 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.792 5.526 -12.765 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.575 4.663 -11.936 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.310 6.182 -11.104 1.00 0.00 H new ATOM 0 HE ARG A 5 3.924 6.484 -13.981 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.388 6.054 -11.538 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.115 6.714 -12.570 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.279 7.336 -15.316 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.621 7.442 -14.715 1.00 0.00 H new ATOM 104 N ILE A 6 4.379 3.606 -8.242 1.00 0.00 N ATOM 105 CA ILE A 6 3.527 2.473 -7.923 1.00 0.00 C ATOM 106 C ILE A 6 2.062 2.875 -8.104 1.00 0.00 C ATOM 107 O ILE A 6 1.237 2.059 -8.513 1.00 0.00 O ATOM 108 CB ILE A 6 3.850 1.937 -6.526 1.00 0.00 C ATOM 109 CG1 ILE A 6 5.269 1.367 -6.472 1.00 0.00 C ATOM 110 CG2 ILE A 6 2.804 0.914 -6.077 1.00 0.00 C ATOM 111 CD1 ILE A 6 5.413 0.362 -5.328 1.00 0.00 C ATOM 0 H ILE A 6 5.240 3.659 -7.698 1.00 0.00 H new ATOM 0 HA ILE A 6 3.718 1.647 -8.608 1.00 0.00 H new ATOM 0 HB ILE A 6 3.810 2.769 -5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.506 0.882 -7.419 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.986 2.178 -6.341 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.056 0.549 -5.082 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.821 1.385 -6.052 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.788 0.079 -6.777 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.431 -0.028 -5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.199 0.856 -4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.712 -0.460 -5.475 1.00 0.00 H new ATOM 123 N THR A 7 1.783 4.131 -7.790 1.00 0.00 N ATOM 124 CA THR A 7 0.432 4.651 -7.913 1.00 0.00 C ATOM 125 C THR A 7 -0.266 4.039 -9.129 1.00 0.00 C ATOM 126 O THR A 7 -1.475 3.810 -9.106 1.00 0.00 O ATOM 127 CB THR A 7 0.516 6.178 -7.966 1.00 0.00 C ATOM 128 OG1 THR A 7 0.165 6.590 -6.647 1.00 0.00 O ATOM 129 CG2 THR A 7 -0.570 6.794 -8.850 1.00 0.00 C ATOM 0 H THR A 7 2.470 4.804 -7.450 1.00 0.00 H new ATOM 0 HA THR A 7 -0.178 4.374 -7.053 1.00 0.00 H new ATOM 0 HB THR A 7 1.497 6.475 -8.337 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.195 7.568 -6.591 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.465 7.879 -8.853 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.468 6.417 -9.868 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.552 6.526 -8.460 1.00 0.00 H new ATOM 137 N ARG A 8 0.525 3.791 -10.163 1.00 0.00 N ATOM 138 CA ARG A 8 -0.002 3.210 -11.386 1.00 0.00 C ATOM 139 C ARG A 8 -0.498 1.785 -11.126 1.00 0.00 C ATOM 140 O ARG A 8 -1.615 1.434 -11.503 1.00 0.00 O ATOM 141 CB ARG A 8 1.062 3.180 -12.485 1.00 0.00 C ATOM 142 CG ARG A 8 0.605 2.323 -13.667 1.00 0.00 C ATOM 143 CD ARG A 8 0.730 3.094 -14.983 1.00 0.00 C ATOM 144 NE ARG A 8 -0.353 2.694 -15.909 1.00 0.00 N ATOM 145 CZ ARG A 8 -0.335 1.578 -16.650 1.00 0.00 C ATOM 146 NH1 ARG A 8 0.711 0.743 -16.578 1.00 0.00 N ATOM 147 NH2 ARG A 8 -1.362 1.296 -17.462 1.00 0.00 N ATOM 0 H ARG A 8 1.527 3.982 -10.179 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.833 3.833 -11.718 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.267 4.195 -12.825 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.994 2.784 -12.083 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.205 1.414 -13.715 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.430 2.015 -13.519 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.679 4.166 -14.792 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.700 2.897 -15.439 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.165 3.307 -15.988 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.493 0.957 -15.959 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.725 -0.107 -17.142 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.158 1.931 -17.516 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.348 0.446 -18.026 1.00 0.00 H new ATOM 161 N LYS A 9 0.358 1.003 -10.484 1.00 0.00 N ATOM 162 CA LYS A 9 0.022 -0.375 -10.170 1.00 0.00 C ATOM 163 C LYS A 9 -1.159 -0.398 -9.197 1.00 0.00 C ATOM 164 O LYS A 9 -1.961 -1.330 -9.210 1.00 0.00 O ATOM 165 CB LYS A 9 1.254 -1.124 -9.659 1.00 0.00 C ATOM 166 CG LYS A 9 2.129 -1.597 -10.822 1.00 0.00 C ATOM 167 CD LYS A 9 2.573 -3.047 -10.620 1.00 0.00 C ATOM 168 CE LYS A 9 3.907 -3.314 -11.321 1.00 0.00 C ATOM 169 NZ LYS A 9 5.036 -3.090 -10.390 1.00 0.00 N ATOM 0 H LYS A 9 1.284 1.298 -10.173 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.294 -0.904 -11.069 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.834 -0.474 -9.004 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.942 -1.981 -9.062 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.576 -1.509 -11.757 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.005 -0.954 -10.908 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.669 -3.257 -9.555 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.811 -3.722 -11.010 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.931 -4.339 -11.691 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.007 -2.660 -12.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.933 -3.276 -10.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.021 -2.105 -10.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.948 -3.732 -9.577 1.00 0.00 H new ATOM 183 N ILE A 10 -1.228 0.640 -8.376 1.00 0.00 N ATOM 184 CA ILE A 10 -2.297 0.751 -7.398 1.00 0.00 C ATOM 185 C ILE A 10 -3.645 0.757 -8.121 1.00 0.00 C ATOM 186 O ILE A 10 -4.545 -0.006 -7.772 1.00 0.00 O ATOM 187 CB ILE A 10 -2.076 1.968 -6.498 1.00 0.00 C ATOM 188 CG1 ILE A 10 -0.655 1.981 -5.932 1.00 0.00 C ATOM 189 CG2 ILE A 10 -3.134 2.033 -5.394 1.00 0.00 C ATOM 190 CD1 ILE A 10 -0.566 1.143 -4.655 1.00 0.00 C ATOM 0 H ILE A 10 -0.561 1.412 -8.368 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.296 -0.112 -6.733 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.188 2.866 -7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.040 1.592 -6.676 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.354 3.007 -5.720 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.954 2.907 -4.768 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.124 2.106 -5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.078 1.132 -4.783 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.455 1.169 -4.273 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.244 1.550 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.845 0.113 -4.876 1.00 0.00 H new ATOM 202 N ILE A 11 -3.743 1.626 -9.116 1.00 0.00 N ATOM 203 CA ILE A 11 -4.966 1.742 -9.892 1.00 0.00 C ATOM 204 C ILE A 11 -5.150 0.480 -10.738 1.00 0.00 C ATOM 205 O ILE A 11 -6.276 0.044 -10.972 1.00 0.00 O ATOM 206 CB ILE A 11 -4.963 3.035 -10.709 1.00 0.00 C ATOM 207 CG1 ILE A 11 -3.802 3.051 -11.706 1.00 0.00 C ATOM 208 CG2 ILE A 11 -4.949 4.262 -9.794 1.00 0.00 C ATOM 209 CD1 ILE A 11 -3.973 4.176 -12.729 1.00 0.00 C ATOM 0 H ILE A 11 -2.995 2.257 -9.403 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.830 1.813 -9.231 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.886 3.075 -11.288 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.861 3.181 -11.172 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.747 2.092 -12.221 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.947 5.168 -10.400 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.835 4.252 -9.159 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.055 4.241 -9.171 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.135 4.165 -13.425 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.903 4.030 -13.278 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.003 5.136 -12.213 1.00 0.00 H new ATOM 221 N HIS A 12 -4.026 -0.069 -11.174 1.00 0.00 N ATOM 222 CA HIS A 12 -4.048 -1.272 -11.990 1.00 0.00 C ATOM 223 C HIS A 12 -4.695 -2.413 -11.203 1.00 0.00 C ATOM 224 O HIS A 12 -5.687 -2.992 -11.644 1.00 0.00 O ATOM 225 CB HIS A 12 -2.643 -1.617 -12.488 1.00 0.00 C ATOM 226 CG HIS A 12 -2.486 -3.049 -12.938 1.00 0.00 C ATOM 227 ND1 HIS A 12 -2.916 -4.214 -12.373 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 -1.819 -3.402 -14.099 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 -2.533 -5.222 -13.146 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 -1.852 -4.721 -14.216 1.00 0.00 N flip ATOM 0 H HIS A 12 -3.094 0.297 -10.978 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.654 -1.101 -12.880 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.390 -0.956 -13.317 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.927 -1.417 -11.691 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.351 -2.718 -14.792 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.728 -6.268 -12.959 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.440 -5.266 -14.973 1.00 0.00 H new ATOM 239 N ILE A 13 -4.107 -2.704 -10.052 1.00 0.00 N ATOM 240 CA ILE A 13 -4.614 -3.766 -9.199 1.00 0.00 C ATOM 241 C ILE A 13 -6.143 -3.715 -9.183 1.00 0.00 C ATOM 242 O ILE A 13 -6.804 -4.659 -9.613 1.00 0.00 O ATOM 243 CB ILE A 13 -3.981 -3.685 -7.809 1.00 0.00 C ATOM 244 CG1 ILE A 13 -2.454 -3.673 -7.901 1.00 0.00 C ATOM 245 CG2 ILE A 13 -4.492 -4.810 -6.907 1.00 0.00 C ATOM 246 CD1 ILE A 13 -1.866 -5.002 -7.422 1.00 0.00 C ATOM 0 H ILE A 13 -3.284 -2.223 -9.690 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.331 -4.741 -9.596 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.283 -2.743 -7.351 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.150 -3.487 -8.931 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.056 -2.857 -7.298 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.026 -4.729 -5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.574 -4.730 -6.803 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.240 -5.774 -7.350 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.779 -4.967 -7.498 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.152 -5.174 -6.384 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.247 -5.813 -8.042 1.00 0.00 H new ATOM 258 N ILE A 14 -6.661 -2.603 -8.682 1.00 0.00 N ATOM 259 CA ILE A 14 -8.100 -2.416 -8.604 1.00 0.00 C ATOM 260 C ILE A 14 -8.727 -2.743 -9.960 1.00 0.00 C ATOM 261 O ILE A 14 -9.669 -3.530 -10.040 1.00 0.00 O ATOM 262 CB ILE A 14 -8.431 -1.012 -8.095 1.00 0.00 C ATOM 263 CG1 ILE A 14 -7.531 -0.627 -6.919 1.00 0.00 C ATOM 264 CG2 ILE A 14 -9.916 -0.892 -7.744 1.00 0.00 C ATOM 265 CD1 ILE A 14 -7.612 0.874 -6.634 1.00 0.00 C ATOM 0 H ILE A 14 -6.110 -1.822 -8.326 1.00 0.00 H new ATOM 0 HA ILE A 14 -8.535 -3.103 -7.878 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.231 -0.302 -8.898 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.828 -1.186 -6.031 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.500 -0.904 -7.140 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.125 0.116 -7.385 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.517 -1.093 -8.631 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.165 -1.613 -6.966 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.963 1.120 -5.794 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.291 1.430 -7.515 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.640 1.143 -6.390 1.00 0.00 H new ATOM 277 N LYS A 15 -8.178 -2.123 -10.995 1.00 0.00 N ATOM 278 CA LYS A 15 -8.672 -2.338 -12.344 1.00 0.00 C ATOM 279 C LYS A 15 -8.379 -3.779 -12.766 1.00 0.00 C ATOM 280 O LYS A 15 -8.872 -4.241 -13.794 1.00 0.00 O ATOM 281 CB LYS A 15 -8.097 -1.289 -13.298 1.00 0.00 C ATOM 282 CG LYS A 15 -9.207 -0.411 -13.881 1.00 0.00 C ATOM 283 CD LYS A 15 -8.665 0.962 -14.283 1.00 0.00 C ATOM 284 CE LYS A 15 -8.532 1.878 -13.065 1.00 0.00 C ATOM 285 NZ LYS A 15 -8.003 3.200 -13.465 1.00 0.00 N ATOM 0 H LYS A 15 -7.396 -1.472 -10.926 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.754 -2.209 -12.379 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.376 -0.666 -12.768 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.558 -1.784 -14.106 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.645 -0.902 -14.750 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.004 -0.291 -13.147 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.693 0.847 -14.763 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.330 1.419 -15.015 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.504 1.999 -12.586 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.869 1.422 -12.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.919 3.809 -12.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.067 3.082 -13.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.651 3.641 -14.149 1.00 0.00 H new ATOM 299 N LYS A 16 -7.577 -4.449 -11.951 1.00 0.00 N ATOM 300 CA LYS A 16 -7.213 -5.828 -12.227 1.00 0.00 C ATOM 301 C LYS A 16 -7.855 -6.740 -11.179 1.00 0.00 C ATOM 302 O LYS A 16 -8.301 -7.841 -11.499 1.00 0.00 O ATOM 303 CB LYS A 16 -5.693 -5.973 -12.319 1.00 0.00 C ATOM 304 CG LYS A 16 -5.280 -6.577 -13.663 1.00 0.00 C ATOM 305 CD LYS A 16 -6.244 -7.688 -14.084 1.00 0.00 C ATOM 306 CE LYS A 16 -5.498 -8.827 -14.782 1.00 0.00 C ATOM 307 NZ LYS A 16 -5.937 -10.137 -14.251 1.00 0.00 N ATOM 0 H LYS A 16 -7.169 -4.062 -11.100 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.599 -6.136 -13.199 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.223 -4.997 -12.195 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.335 -6.605 -11.507 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.262 -5.798 -14.425 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.268 -6.976 -13.591 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.765 -8.073 -13.208 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.003 -7.282 -14.753 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.680 -8.784 -15.856 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.424 -8.710 -14.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.421 -10.899 -14.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.742 -10.181 -13.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.958 -10.253 -14.413 1.00 0.00 H new ATOM 321 N TYR A 17 -7.880 -6.248 -9.949 1.00 0.00 N ATOM 322 CA TYR A 17 -8.460 -7.005 -8.853 1.00 0.00 C ATOM 323 C TYR A 17 -9.903 -6.571 -8.589 1.00 0.00 C ATOM 324 O TYR A 17 -10.792 -7.410 -8.448 1.00 0.00 O ATOM 325 CB TYR A 17 -7.610 -6.682 -7.622 1.00 0.00 C ATOM 326 CG TYR A 17 -6.689 -7.823 -7.185 1.00 0.00 C ATOM 327 CD1 TYR A 17 -5.582 -8.145 -7.943 1.00 0.00 C ATOM 328 CD2 TYR A 17 -6.966 -8.530 -6.032 1.00 0.00 C ATOM 329 CE1 TYR A 17 -4.715 -9.218 -7.531 1.00 0.00 C ATOM 330 CE2 TYR A 17 -6.099 -9.603 -5.621 1.00 0.00 C ATOM 331 CZ TYR A 17 -5.016 -9.895 -6.391 1.00 0.00 C ATOM 332 OH TYR A 17 -4.198 -10.909 -6.002 1.00 0.00 O ATOM 0 H TYR A 17 -7.508 -5.335 -9.687 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.472 -8.070 -9.086 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.005 -5.800 -7.832 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.271 -6.425 -6.794 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.366 -7.592 -8.845 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.833 -8.278 -5.439 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.845 -9.479 -8.115 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.304 -10.164 -4.721 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.536 -11.301 -5.170 1.00 0.00 H new ATOM 342 N GLY A 18 -10.092 -5.261 -8.532 1.00 0.00 N ATOM 343 CA GLY A 18 -11.413 -4.705 -8.288 1.00 0.00 C ATOM 344 C GLY A 18 -12.502 -5.596 -8.889 1.00 0.00 C ATOM 345 O GLY A 18 -13.690 -5.321 -8.733 1.00 0.00 O ATOM 0 H GLY A 18 -9.353 -4.568 -8.651 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.575 -4.600 -7.215 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.476 -3.706 -8.719 1.00 0.00 H new TER 349 GLY A 18