USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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+ -153:sc= -3.68 (180deg=-5.68!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-0.65) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.027 (180deg=-0.259) USER MOD Single : A 16 LYS NZ :NH3+ 145:sc= 0.773 (180deg=0.109) 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 2.712 -1.375 -1.452 1.00 0.00 C ATOM 4 O LYS A 1 2.126 -2.245 -2.094 1.00 0.00 O ATOM 5 CB LYS A 1 3.078 1.154 -1.267 1.00 0.00 C ATOM 6 CG LYS A 1 2.377 2.486 -1.543 1.00 0.00 C ATOM 7 CD LYS A 1 3.152 3.651 -0.924 1.00 0.00 C ATOM 8 CE LYS A 1 2.584 4.994 -1.387 1.00 0.00 C ATOM 9 NZ LYS A 1 3.677 5.910 -1.782 1.00 0.00 N ATOM 0 H1 LYS A 1 0.554 0.696 -0.058 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.926 -0.946 0.165 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.959 0.250 0.786 1.00 0.00 H new ATOM 0 HA LYS A 1 1.406 0.172 -2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.600 1.205 -0.311 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.832 0.970 -2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.285 2.637 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.366 2.460 -1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.105 3.587 0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.204 3.582 -1.202 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.909 4.839 -2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.997 5.443 -0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.274 6.817 -2.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.306 6.071 -0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.220 5.487 -2.561 1.00 0.00 H new ATOM 23 N ASN A 2 3.904 -1.528 -0.895 1.00 0.00 N ATOM 24 CA ASN A 2 4.628 -2.782 -1.010 1.00 0.00 C ATOM 25 C ASN A 2 3.653 -3.948 -0.835 1.00 0.00 C ATOM 26 O ASN A 2 3.596 -4.846 -1.674 1.00 0.00 O ATOM 27 CB ASN A 2 5.703 -2.899 0.072 1.00 0.00 C ATOM 28 CG ASN A 2 6.973 -2.148 -0.333 1.00 0.00 C ATOM 29 OD1 ASN A 2 7.752 -2.593 -1.160 1.00 0.00 O ATOM 30 ND2 ASN A 2 7.138 -0.987 0.294 1.00 0.00 N ATOM 0 H ASN A 2 4.387 -0.804 -0.363 1.00 0.00 H new ATOM 0 HA ASN A 2 5.100 -2.809 -1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.323 -2.498 1.012 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.937 -3.949 0.245 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.955 -0.411 0.093 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.447 -0.673 0.976 1.00 0.00 H new ATOM 37 N LEU A 3 2.908 -3.895 0.260 1.00 0.00 N ATOM 38 CA LEU A 3 1.938 -4.935 0.556 1.00 0.00 C ATOM 39 C LEU A 3 1.410 -4.744 1.979 1.00 0.00 C ATOM 40 O LEU A 3 0.343 -5.251 2.323 1.00 0.00 O ATOM 41 CB LEU A 3 2.541 -6.318 0.303 1.00 0.00 C ATOM 42 CG LEU A 3 1.791 -7.205 -0.693 1.00 0.00 C ATOM 43 CD1 LEU A 3 0.400 -7.566 -0.167 1.00 0.00 C ATOM 44 CD2 LEU A 3 1.729 -6.548 -2.073 1.00 0.00 C ATOM 0 H LEU A 3 2.957 -3.148 0.953 1.00 0.00 H new ATOM 0 HA LEU A 3 1.082 -4.859 -0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.562 -6.187 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.602 -6.846 1.255 1.00 0.00 H new ATOM 0 HG LEU A 3 2.345 -8.137 -0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.112 -8.197 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.496 -8.104 0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.177 -6.655 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.191 -7.199 -2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.211 -5.592 -1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.741 -6.384 -2.444 1.00 0.00 H new ATOM 56 N ARG A 4 2.183 -4.013 2.769 1.00 0.00 N ATOM 57 CA ARG A 4 1.807 -3.749 4.148 1.00 0.00 C ATOM 58 C ARG A 4 0.463 -3.020 4.201 1.00 0.00 C ATOM 59 O ARG A 4 -0.452 -3.448 4.902 1.00 0.00 O ATOM 60 CB ARG A 4 2.867 -2.903 4.855 1.00 0.00 C ATOM 61 CG ARG A 4 3.117 -1.595 4.103 1.00 0.00 C ATOM 62 CD ARG A 4 4.417 -0.936 4.566 1.00 0.00 C ATOM 63 NE ARG A 4 5.561 -1.480 3.800 1.00 0.00 N ATOM 64 CZ ARG A 4 6.831 -1.455 4.227 1.00 0.00 C ATOM 65 NH1 ARG A 4 7.128 -0.912 5.416 1.00 0.00 N ATOM 66 NH2 ARG A 4 7.804 -1.973 3.466 1.00 0.00 N ATOM 0 H ARG A 4 3.068 -3.595 2.481 1.00 0.00 H new ATOM 0 HA ARG A 4 1.724 -4.708 4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.544 -2.685 5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.797 -3.467 4.930 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.166 -1.791 3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.282 -0.913 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.357 0.143 4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.565 -1.113 5.631 1.00 0.00 H new ATOM 0 HE ARG A 4 5.371 -1.900 2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.387 -0.518 5.996 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.095 -0.893 5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.578 -2.387 2.561 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.771 -1.954 3.791 1.00 0.00 H new ATOM 80 N ARG A 5 0.387 -1.930 3.451 1.00 0.00 N ATOM 81 CA ARG A 5 -0.830 -1.137 3.404 1.00 0.00 C ATOM 82 C ARG A 5 -2.010 -2.003 2.960 1.00 0.00 C ATOM 83 O ARG A 5 -3.151 -1.749 3.345 1.00 0.00 O ATOM 84 CB ARG A 5 -0.681 0.043 2.443 1.00 0.00 C ATOM 85 CG ARG A 5 0.530 0.903 2.813 1.00 0.00 C ATOM 86 CD ARG A 5 0.609 2.148 1.927 1.00 0.00 C ATOM 87 NE ARG A 5 0.865 3.345 2.759 1.00 0.00 N ATOM 88 CZ ARG A 5 -0.086 4.016 3.423 1.00 0.00 C ATOM 89 NH1 ARG A 5 -1.362 3.612 3.356 1.00 0.00 N ATOM 90 NH2 ARG A 5 0.239 5.092 4.153 1.00 0.00 N ATOM 0 H ARG A 5 1.148 -1.577 2.871 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.015 -0.752 4.407 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.572 -0.326 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.585 0.652 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.463 1.201 3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.443 0.317 2.706 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.403 2.030 1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.323 2.271 1.375 1.00 0.00 H new ATOM 0 HE ARG A 5 1.826 3.680 2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.609 2.794 2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.086 4.123 3.861 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.210 5.400 4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.485 5.603 4.658 1.00 0.00 H new ATOM 104 N ILE A 6 -1.697 -3.007 2.155 1.00 0.00 N ATOM 105 CA ILE A 6 -2.718 -3.911 1.654 1.00 0.00 C ATOM 106 C ILE A 6 -3.322 -4.690 2.824 1.00 0.00 C ATOM 107 O ILE A 6 -4.542 -4.734 2.981 1.00 0.00 O ATOM 108 CB ILE A 6 -2.148 -4.805 0.550 1.00 0.00 C ATOM 109 CG1 ILE A 6 -1.548 -3.965 -0.580 1.00 0.00 C ATOM 110 CG2 ILE A 6 -3.204 -5.785 0.037 1.00 0.00 C ATOM 111 CD1 ILE A 6 -1.435 -4.781 -1.869 1.00 0.00 C ATOM 0 H ILE A 6 -0.750 -3.215 1.837 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.529 -3.349 1.191 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.339 -5.399 0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.170 -3.087 -0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.562 -3.604 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.772 -6.408 -0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.543 -6.417 0.858 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.051 -5.229 -0.366 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.006 -4.161 -2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.793 -5.645 -1.697 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.425 -5.119 -2.173 1.00 0.00 H new ATOM 123 N ILE A 7 -2.442 -5.284 3.615 1.00 0.00 N ATOM 124 CA ILE A 7 -2.873 -6.059 4.766 1.00 0.00 C ATOM 125 C ILE A 7 -3.945 -5.277 5.529 1.00 0.00 C ATOM 126 O ILE A 7 -4.812 -5.869 6.170 1.00 0.00 O ATOM 127 CB ILE A 7 -1.672 -6.454 5.627 1.00 0.00 C ATOM 128 CG1 ILE A 7 -1.804 -7.895 6.124 1.00 0.00 C ATOM 129 CG2 ILE A 7 -1.473 -5.467 6.779 1.00 0.00 C ATOM 130 CD1 ILE A 7 -3.221 -8.173 6.629 1.00 0.00 C ATOM 0 H ILE A 7 -1.432 -5.244 3.482 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.328 -6.996 4.445 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.778 -6.408 5.006 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.560 -8.586 5.317 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.087 -8.074 6.925 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.613 -5.772 7.375 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.301 -4.469 6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.364 -5.456 7.407 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.288 -9.204 6.976 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.453 -7.497 7.452 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.933 -8.016 5.819 1.00 0.00 H new ATOM 142 N ARG A 8 -3.850 -3.959 5.434 1.00 0.00 N ATOM 143 CA ARG A 8 -4.801 -3.090 6.107 1.00 0.00 C ATOM 144 C ARG A 8 -5.937 -2.708 5.155 1.00 0.00 C ATOM 145 O ARG A 8 -6.979 -2.222 5.591 1.00 0.00 O ATOM 146 CB ARG A 8 -4.120 -1.817 6.614 1.00 0.00 C ATOM 147 CG ARG A 8 -2.603 -1.999 6.688 1.00 0.00 C ATOM 148 CD ARG A 8 -1.933 -0.770 7.307 1.00 0.00 C ATOM 149 NE ARG A 8 -1.236 -1.149 8.556 1.00 0.00 N ATOM 150 CZ ARG A 8 -0.271 -0.417 9.130 1.00 0.00 C ATOM 151 NH1 ARG A 8 0.116 0.737 8.570 1.00 0.00 N ATOM 152 NH2 ARG A 8 0.306 -0.839 10.263 1.00 0.00 N ATOM 0 H ARG A 8 -3.129 -3.472 4.901 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.205 -3.637 6.959 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.358 -0.985 5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.508 -1.561 7.600 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.368 -2.883 7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.204 -2.170 5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.223 -0.338 6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.680 -0.005 7.516 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.507 -2.022 9.009 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.324 1.058 7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.850 1.295 9.006 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.011 -1.718 10.689 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.040 -0.282 10.700 1.00 0.00 H new ATOM 166 N LYS A 9 -5.696 -2.942 3.874 1.00 0.00 N ATOM 167 CA LYS A 9 -6.685 -2.629 2.857 1.00 0.00 C ATOM 168 C LYS A 9 -7.884 -3.567 3.011 1.00 0.00 C ATOM 169 O LYS A 9 -9.007 -3.209 2.659 1.00 0.00 O ATOM 170 CB LYS A 9 -6.052 -2.664 1.464 1.00 0.00 C ATOM 171 CG LYS A 9 -5.281 -1.374 1.180 1.00 0.00 C ATOM 172 CD LYS A 9 -5.351 -1.009 -0.304 1.00 0.00 C ATOM 173 CE LYS A 9 -3.986 -0.553 -0.822 1.00 0.00 C ATOM 174 NZ LYS A 9 -4.140 0.584 -1.757 1.00 0.00 N ATOM 0 H LYS A 9 -4.830 -3.345 3.517 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.056 -1.612 2.988 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.379 -3.518 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.828 -2.801 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.693 -0.561 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.240 -1.495 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.692 -1.870 -0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.084 -0.216 -0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.352 -0.260 0.015 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.487 -1.381 -1.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.204 0.881 -2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.727 0.293 -2.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.597 1.378 -1.265 1.00 0.00 H new ATOM 188 N ILE A 10 -7.605 -4.750 3.539 1.00 0.00 N ATOM 189 CA ILE A 10 -8.646 -5.742 3.745 1.00 0.00 C ATOM 190 C ILE A 10 -9.702 -5.177 4.697 1.00 0.00 C ATOM 191 O ILE A 10 -10.873 -5.065 4.336 1.00 0.00 O ATOM 192 CB ILE A 10 -8.040 -7.066 4.215 1.00 0.00 C ATOM 193 CG1 ILE A 10 -6.978 -6.831 5.291 1.00 0.00 C ATOM 194 CG2 ILE A 10 -7.490 -7.867 3.033 1.00 0.00 C ATOM 195 CD1 ILE A 10 -7.386 -7.482 6.615 1.00 0.00 C ATOM 0 H ILE A 10 -6.673 -5.044 3.830 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.150 -5.965 2.805 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.832 -7.663 4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.023 -7.239 4.960 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.834 -5.761 5.437 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.065 -8.803 3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.297 -8.081 2.332 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.716 -7.288 2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.614 -7.300 7.363 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.329 -7.054 6.955 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.506 -8.556 6.471 1.00 0.00 H new ATOM 207 N ILE A 11 -9.250 -4.836 5.895 1.00 0.00 N ATOM 208 CA ILE A 11 -10.142 -4.285 6.902 1.00 0.00 C ATOM 209 C ILE A 11 -10.751 -2.982 6.380 1.00 0.00 C ATOM 210 O ILE A 11 -11.694 -2.455 6.967 1.00 0.00 O ATOM 211 CB ILE A 11 -9.411 -4.130 8.237 1.00 0.00 C ATOM 212 CG1 ILE A 11 -10.378 -3.711 9.346 1.00 0.00 C ATOM 213 CG2 ILE A 11 -8.232 -3.164 8.108 1.00 0.00 C ATOM 214 CD1 ILE A 11 -10.525 -2.188 9.398 1.00 0.00 C ATOM 0 H ILE A 11 -8.279 -4.930 6.191 1.00 0.00 H new ATOM 0 HA ILE A 11 -10.969 -4.969 7.094 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.002 -5.101 8.517 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.353 -4.169 9.176 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.017 -4.078 10.307 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.730 -3.072 9.071 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.529 -3.545 7.367 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.596 -2.186 7.794 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.218 -1.916 10.195 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.553 -1.735 9.592 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.909 -1.827 8.444 1.00 0.00 H new ATOM 226 N HIS A 12 -10.187 -2.501 5.282 1.00 0.00 N ATOM 227 CA HIS A 12 -10.663 -1.270 4.674 1.00 0.00 C ATOM 228 C HIS A 12 -11.682 -1.598 3.581 1.00 0.00 C ATOM 229 O HIS A 12 -12.835 -1.176 3.655 1.00 0.00 O ATOM 230 CB HIS A 12 -9.492 -0.429 4.161 1.00 0.00 C ATOM 231 CG HIS A 12 -9.903 0.894 3.559 1.00 0.00 C ATOM 232 ND1 HIS A 12 -9.348 2.100 3.951 1.00 0.00 N ATOM 233 CD2 HIS A 12 -10.818 1.187 2.592 1.00 0.00 C ATOM 234 CE1 HIS A 12 -9.912 3.068 3.244 1.00 0.00 C ATOM 235 NE2 HIS A 12 -10.823 2.501 2.403 1.00 0.00 N ATOM 0 H HIS A 12 -9.405 -2.941 4.798 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.170 -0.662 5.424 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.803 -0.243 4.985 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.946 -1.003 3.412 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.434 0.471 2.068 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.689 4.122 3.320 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.411 3.003 1.738 1.00 0.00 H new ATOM 244 N ILE A 13 -11.219 -2.347 2.591 1.00 0.00 N ATOM 245 CA ILE A 13 -12.075 -2.737 1.484 1.00 0.00 C ATOM 246 C ILE A 13 -13.328 -3.424 2.030 1.00 0.00 C ATOM 247 O ILE A 13 -14.438 -3.150 1.578 1.00 0.00 O ATOM 248 CB ILE A 13 -11.297 -3.586 0.477 1.00 0.00 C ATOM 249 CG1 ILE A 13 -10.177 -2.774 -0.177 1.00 0.00 C ATOM 250 CG2 ILE A 13 -12.236 -4.207 -0.559 1.00 0.00 C ATOM 251 CD1 ILE A 13 -10.482 -1.275 -0.119 1.00 0.00 C ATOM 0 H ILE A 13 -10.262 -2.694 2.533 1.00 0.00 H new ATOM 0 HA ILE A 13 -12.408 -1.857 0.933 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.825 -4.407 1.016 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.233 -2.977 0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -10.056 -3.084 -1.215 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.657 -4.805 -1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -12.964 -4.843 -0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -12.757 -3.416 -1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.671 -0.720 -0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.414 -1.073 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -10.578 -0.963 0.921 1.00 0.00 H new ATOM 263 N ILE A 14 -13.107 -4.305 2.996 1.00 0.00 N ATOM 264 CA ILE A 14 -14.204 -5.034 3.609 1.00 0.00 C ATOM 265 C ILE A 14 -15.158 -4.043 4.279 1.00 0.00 C ATOM 266 O ILE A 14 -16.375 -4.167 4.154 1.00 0.00 O ATOM 267 CB ILE A 14 -13.669 -6.109 4.557 1.00 0.00 C ATOM 268 CG1 ILE A 14 -12.782 -7.107 3.810 1.00 0.00 C ATOM 269 CG2 ILE A 14 -14.812 -6.803 5.300 1.00 0.00 C ATOM 270 CD1 ILE A 14 -13.628 -8.141 3.064 1.00 0.00 C ATOM 0 H ILE A 14 -12.184 -4.530 3.369 1.00 0.00 H new ATOM 0 HA ILE A 14 -14.778 -5.567 2.851 1.00 0.00 H new ATOM 0 HB ILE A 14 -13.045 -5.623 5.307 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -12.145 -6.575 3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -12.123 -7.612 4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -14.404 -7.562 5.967 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -15.366 -6.068 5.883 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -15.481 -7.274 4.580 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -12.973 -8.838 2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -14.246 -8.688 3.776 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -14.269 -7.634 2.342 1.00 0.00 H new ATOM 282 N LYS A 15 -14.568 -3.081 4.975 1.00 0.00 N ATOM 283 CA LYS A 15 -15.351 -2.070 5.665 1.00 0.00 C ATOM 284 C LYS A 15 -15.908 -1.077 4.642 1.00 0.00 C ATOM 285 O LYS A 15 -17.106 -0.797 4.633 1.00 0.00 O ATOM 286 CB LYS A 15 -14.522 -1.413 6.770 1.00 0.00 C ATOM 287 CG LYS A 15 -15.021 -1.834 8.154 1.00 0.00 C ATOM 288 CD LYS A 15 -15.400 -0.614 8.995 1.00 0.00 C ATOM 289 CE LYS A 15 -15.959 -1.038 10.355 1.00 0.00 C ATOM 290 NZ LYS A 15 -14.928 -1.753 11.139 1.00 0.00 N ATOM 0 H LYS A 15 -13.558 -2.981 5.075 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.205 -2.526 6.166 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.474 -1.691 6.657 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.576 -0.329 6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.885 -2.490 8.049 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.247 -2.406 8.665 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.524 0.019 9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.141 -0.017 8.463 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.299 -0.160 10.905 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.828 -1.681 10.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.233 -1.824 12.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.795 -2.708 10.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.030 -1.230 11.090 1.00 0.00 H new ATOM 304 N LYS A 16 -15.013 -0.573 3.805 1.00 0.00 N ATOM 305 CA LYS A 16 -15.401 0.381 2.781 1.00 0.00 C ATOM 306 C LYS A 16 -16.324 -0.305 1.773 1.00 0.00 C ATOM 307 O LYS A 16 -17.385 0.221 1.439 1.00 0.00 O ATOM 308 CB LYS A 16 -14.163 1.018 2.146 1.00 0.00 C ATOM 309 CG LYS A 16 -14.383 2.511 1.891 1.00 0.00 C ATOM 310 CD LYS A 16 -15.768 2.766 1.292 1.00 0.00 C ATOM 311 CE LYS A 16 -16.750 3.243 2.363 1.00 0.00 C ATOM 312 NZ LYS A 16 -18.008 2.467 2.296 1.00 0.00 N ATOM 0 H LYS A 16 -14.020 -0.808 3.815 1.00 0.00 H new ATOM 0 HA LYS A 16 -15.965 1.203 3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -13.303 0.880 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.932 0.515 1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.280 3.062 2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.615 2.885 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.694 3.514 0.502 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.143 1.852 0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.301 3.134 3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -16.962 4.303 2.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.386 2.335 3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.703 2.981 1.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -17.821 1.538 1.867 1.00 0.00 H new ATOM 326 N TYR A 17 -15.888 -1.470 1.317 1.00 0.00 N ATOM 327 CA TYR A 17 -16.663 -2.234 0.353 1.00 0.00 C ATOM 328 C TYR A 17 -17.448 -3.351 1.044 1.00 0.00 C ATOM 329 O TYR A 17 -18.671 -3.279 1.152 1.00 0.00 O ATOM 330 CB TYR A 17 -15.647 -2.859 -0.605 1.00 0.00 C ATOM 331 CG TYR A 17 -15.803 -2.408 -2.058 1.00 0.00 C ATOM 332 CD1 TYR A 17 -15.413 -1.138 -2.433 1.00 0.00 C ATOM 333 CD2 TYR A 17 -16.334 -3.271 -2.995 1.00 0.00 C ATOM 334 CE1 TYR A 17 -15.561 -0.714 -3.801 1.00 0.00 C ATOM 335 CE2 TYR A 17 -16.482 -2.847 -4.363 1.00 0.00 C ATOM 336 CZ TYR A 17 -16.088 -1.590 -4.699 1.00 0.00 C ATOM 337 OH TYR A 17 -16.227 -1.189 -5.991 1.00 0.00 O ATOM 0 H TYR A 17 -15.008 -1.904 1.597 1.00 0.00 H new ATOM 0 HA TYR A 17 -17.380 -1.592 -0.159 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -14.642 -2.611 -0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -15.740 -3.944 -0.560 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.997 -0.462 -1.700 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.639 -4.265 -2.702 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.260 0.277 -4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -16.897 -3.513 -5.106 1.00 0.00 H new ATOM 0 HH TYR A 17 -16.615 -1.917 -6.520 1.00 0.00 H new ATOM 347 N GLY A 18 -16.713 -4.357 1.493 1.00 0.00 N ATOM 348 CA GLY A 18 -17.326 -5.488 2.170 1.00 0.00 C ATOM 349 C GLY A 18 -18.586 -5.058 2.924 1.00 0.00 C ATOM 350 O GLY A 18 -19.665 -5.603 2.698 1.00 0.00 O ATOM 0 H GLY A 18 -15.699 -4.413 1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -17.579 -6.259 1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.613 -5.929 2.867 1.00 0.00 H new TER 354 GLY A 18