USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 195 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 ALA N :NH3+ -97:sc= 0.0266 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.408) USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000312) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0281) USER MOD Single : A 16 GLN : amide:sc= -0.0754 X(o=-0.075,f=0) USER MOD Single : A 17 ASN : amide:sc= 0.522 K(o=0.52,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.610 -9.814 -6.593 1.00 0.00 N ATOM 2 CA ALA A 1 9.587 -9.565 -5.502 1.00 0.00 C ATOM 3 C ALA A 1 8.949 -9.787 -4.135 1.00 0.00 C ATOM 4 O ALA A 1 7.754 -9.557 -3.952 1.00 0.00 O ATOM 5 CB ALA A 1 10.140 -8.152 -5.602 1.00 0.00 C ATOM 0 H1 ALA A 1 8.734 -10.781 -6.956 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.643 -9.703 -6.226 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.768 -9.133 -7.363 1.00 0.00 H new ATOM 0 HA ALA A 1 10.407 -10.274 -5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.855 -7.983 -4.796 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.639 -8.024 -6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.323 -7.435 -5.519 1.00 0.00 H new ATOM 13 N LYS A 2 9.755 -10.235 -3.178 1.00 0.00 N ATOM 14 CA LYS A 2 9.268 -10.488 -1.826 1.00 0.00 C ATOM 15 C LYS A 2 9.140 -9.191 -1.029 1.00 0.00 C ATOM 16 O LYS A 2 8.668 -9.198 0.108 1.00 0.00 O ATOM 17 CB LYS A 2 10.202 -11.455 -1.098 1.00 0.00 C ATOM 18 CG LYS A 2 11.609 -10.912 -0.904 1.00 0.00 C ATOM 19 CD LYS A 2 12.653 -12.010 -1.027 1.00 0.00 C ATOM 20 CE LYS A 2 13.717 -11.894 0.053 1.00 0.00 C ATOM 21 NZ LYS A 2 13.527 -12.903 1.131 1.00 0.00 N ATOM 0 H LYS A 2 10.747 -10.430 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 2 8.278 -10.936 -1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.776 -11.694 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.256 -12.388 -1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.806 -10.137 -1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.687 -10.443 0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.168 -12.984 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.123 -11.957 -2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.703 -12.022 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.689 -10.893 0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 14.273 -12.790 1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.597 -12.766 1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.579 -13.859 0.725 1.00 0.00 H new ATOM 35 N LYS A 3 9.558 -8.079 -1.628 1.00 0.00 N ATOM 36 CA LYS A 3 9.483 -6.782 -0.964 1.00 0.00 C ATOM 37 C LYS A 3 8.496 -5.871 -1.662 1.00 0.00 C ATOM 38 O LYS A 3 8.678 -4.655 -1.710 1.00 0.00 O ATOM 39 CB LYS A 3 10.862 -6.124 -0.903 1.00 0.00 C ATOM 40 CG LYS A 3 11.091 -5.309 0.361 1.00 0.00 C ATOM 41 CD LYS A 3 11.999 -6.037 1.341 1.00 0.00 C ATOM 42 CE LYS A 3 11.329 -6.222 2.693 1.00 0.00 C ATOM 43 NZ LYS A 3 10.254 -7.251 2.645 1.00 0.00 N ATOM 0 H LYS A 3 9.951 -8.050 -2.569 1.00 0.00 H new ATOM 0 HA LYS A 3 9.133 -6.948 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.628 -6.897 -0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.985 -5.476 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.534 -4.348 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.134 -5.100 0.838 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.270 -7.010 0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.924 -5.475 1.467 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.076 -6.512 3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.908 -5.272 3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.022 -7.556 3.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.407 -6.848 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.581 -8.070 2.093 1.00 0.00 H new ATOM 57 N VAL A 4 7.413 -6.463 -2.141 1.00 0.00 N ATOM 58 CA VAL A 4 6.352 -5.691 -2.768 1.00 0.00 C ATOM 59 C VAL A 4 5.713 -4.816 -1.696 1.00 0.00 C ATOM 60 O VAL A 4 4.970 -3.877 -1.981 1.00 0.00 O ATOM 61 CB VAL A 4 5.281 -6.596 -3.410 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.680 -7.535 -2.374 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.198 -5.757 -4.073 1.00 0.00 C ATOM 0 H VAL A 4 7.246 -7.469 -2.108 1.00 0.00 H new ATOM 0 HA VAL A 4 6.780 -5.086 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 4 5.760 -7.202 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.927 -8.165 -2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.465 -8.163 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.217 -6.951 -1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.452 -6.414 -4.520 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.722 -5.122 -3.326 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.644 -5.134 -4.848 1.00 0.00 H new ATOM 73 N PHE A 5 6.049 -5.151 -0.449 1.00 0.00 N ATOM 74 CA PHE A 5 5.581 -4.452 0.733 1.00 0.00 C ATOM 75 C PHE A 5 5.569 -2.946 0.536 1.00 0.00 C ATOM 76 O PHE A 5 4.743 -2.234 1.106 1.00 0.00 O ATOM 77 CB PHE A 5 6.488 -4.835 1.905 1.00 0.00 C ATOM 78 CG PHE A 5 6.042 -4.280 3.228 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.723 -4.397 3.635 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.944 -3.641 4.064 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.311 -3.888 4.852 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.538 -3.130 5.282 1.00 0.00 C ATOM 83 CZ PHE A 5 5.220 -3.253 5.677 1.00 0.00 C ATOM 0 H PHE A 5 6.668 -5.934 -0.236 1.00 0.00 H new ATOM 0 HA PHE A 5 4.551 -4.747 0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.535 -5.922 1.975 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.499 -4.485 1.698 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.008 -4.892 2.994 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.976 -3.541 3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.280 -3.986 5.158 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.251 -2.635 5.925 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.901 -2.854 6.628 1.00 0.00 H new ATOM 93 N LYS A 6 6.484 -2.478 -0.283 1.00 0.00 N ATOM 94 CA LYS A 6 6.589 -1.057 -0.581 1.00 0.00 C ATOM 95 C LYS A 6 5.369 -0.600 -1.364 1.00 0.00 C ATOM 96 O LYS A 6 4.718 0.379 -1.002 1.00 0.00 O ATOM 97 CB LYS A 6 7.866 -0.765 -1.371 1.00 0.00 C ATOM 98 CG LYS A 6 8.558 0.523 -0.954 1.00 0.00 C ATOM 99 CD LYS A 6 10.062 0.437 -1.155 1.00 0.00 C ATOM 100 CE LYS A 6 10.780 0.120 0.146 1.00 0.00 C ATOM 101 NZ LYS A 6 10.663 -1.320 0.508 1.00 0.00 N ATOM 0 H LYS A 6 7.172 -3.060 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 6 6.634 -0.506 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.559 -1.597 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.622 -0.710 -2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.159 1.356 -1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.341 0.731 0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.288 -0.332 -1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.431 1.381 -1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.833 0.387 0.054 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.365 0.731 0.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.180 -1.499 1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.661 -1.565 0.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.066 -1.903 -0.253 1.00 0.00 H new ATOM 115 N ARG A 7 5.049 -1.327 -2.427 1.00 0.00 N ATOM 116 CA ARG A 7 3.888 -1.001 -3.240 1.00 0.00 C ATOM 117 C ARG A 7 2.623 -1.105 -2.399 1.00 0.00 C ATOM 118 O ARG A 7 1.642 -0.403 -2.642 1.00 0.00 O ATOM 119 CB ARG A 7 3.795 -1.934 -4.447 1.00 0.00 C ATOM 120 CG ARG A 7 4.431 -1.365 -5.706 1.00 0.00 C ATOM 121 CD ARG A 7 5.512 -2.284 -6.255 1.00 0.00 C ATOM 122 NE ARG A 7 6.853 -1.817 -5.913 1.00 0.00 N ATOM 123 CZ ARG A 7 7.957 -2.204 -6.548 1.00 0.00 C ATOM 124 NH1 ARG A 7 7.885 -3.063 -7.557 1.00 0.00 N ATOM 125 NH2 ARG A 7 9.138 -1.729 -6.174 1.00 0.00 N ATOM 0 H ARG A 7 5.575 -2.142 -2.744 1.00 0.00 H new ATOM 0 HA ARG A 7 3.994 0.021 -3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.277 -2.880 -4.202 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.746 -2.153 -4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.663 -1.213 -6.465 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.861 -0.388 -5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.367 -3.290 -5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.416 -2.349 -7.339 1.00 0.00 H new ATOM 0 HE ARG A 7 6.949 -1.156 -5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.980 -3.431 -7.850 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.735 -3.355 -8.039 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.200 -1.067 -5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.984 -2.025 -6.660 1.00 0.00 H new ATOM 139 N LEU A 8 2.659 -1.981 -1.396 1.00 0.00 N ATOM 140 CA LEU A 8 1.523 -2.166 -0.510 1.00 0.00 C ATOM 141 C LEU A 8 1.288 -0.909 0.316 1.00 0.00 C ATOM 142 O LEU A 8 0.148 -0.563 0.626 1.00 0.00 O ATOM 143 CB LEU A 8 1.753 -3.365 0.413 1.00 0.00 C ATOM 144 CG LEU A 8 1.469 -4.730 -0.216 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.996 -5.847 0.672 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.022 -4.901 -0.465 1.00 0.00 C ATOM 0 H LEU A 8 3.463 -2.570 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 8 0.639 -2.359 -1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.788 -3.348 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.124 -3.251 1.296 1.00 0.00 H new ATOM 0 HG LEU A 8 1.985 -4.783 -1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.785 -6.811 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.073 -5.734 0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.509 -5.798 1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.206 -5.877 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.560 -4.828 0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.370 -4.120 -1.141 1.00 0.00 H new ATOM 158 N GLU A 9 2.374 -0.220 0.664 1.00 0.00 N ATOM 159 CA GLU A 9 2.269 1.003 1.445 1.00 0.00 C ATOM 160 C GLU A 9 1.553 2.085 0.641 1.00 0.00 C ATOM 161 O GLU A 9 0.850 2.925 1.202 1.00 0.00 O ATOM 162 CB GLU A 9 3.659 1.480 1.892 1.00 0.00 C ATOM 163 CG GLU A 9 4.290 2.526 0.983 1.00 0.00 C ATOM 164 CD GLU A 9 5.790 2.634 1.171 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.243 2.642 2.335 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.512 2.712 0.155 1.00 0.00 O ATOM 0 H GLU A 9 3.327 -0.488 0.418 1.00 0.00 H new ATOM 0 HA GLU A 9 1.681 0.796 2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.582 1.891 2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.324 0.618 1.949 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.075 2.276 -0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.832 3.496 1.179 1.00 0.00 H new ATOM 173 N LYS A 10 1.727 2.049 -0.677 1.00 0.00 N ATOM 174 CA LYS A 10 1.083 3.020 -1.550 1.00 0.00 C ATOM 175 C LYS A 10 -0.416 2.770 -1.591 1.00 0.00 C ATOM 176 O LYS A 10 -1.215 3.701 -1.492 1.00 0.00 O ATOM 177 CB LYS A 10 1.669 2.947 -2.961 1.00 0.00 C ATOM 178 CG LYS A 10 2.848 3.882 -3.179 1.00 0.00 C ATOM 179 CD LYS A 10 3.736 3.404 -4.317 1.00 0.00 C ATOM 180 CE LYS A 10 4.163 4.555 -5.214 1.00 0.00 C ATOM 181 NZ LYS A 10 4.548 4.087 -6.573 1.00 0.00 N ATOM 0 H LYS A 10 2.305 1.361 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 10 1.265 4.018 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.986 1.923 -3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.888 3.186 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.482 4.885 -3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.434 3.950 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.619 2.913 -3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.202 2.660 -4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.347 5.274 -5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.004 5.077 -4.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.833 4.902 -7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.343 3.421 -6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.738 3.611 -7.019 1.00 0.00 H new ATOM 195 N LEU A 11 -0.793 1.502 -1.719 1.00 0.00 N ATOM 196 CA LEU A 11 -2.199 1.132 -1.750 1.00 0.00 C ATOM 197 C LEU A 11 -2.847 1.451 -0.410 1.00 0.00 C ATOM 198 O LEU A 11 -4.029 1.788 -0.343 1.00 0.00 O ATOM 199 CB LEU A 11 -2.355 -0.356 -2.077 1.00 0.00 C ATOM 200 CG LEU A 11 -2.906 -0.658 -3.471 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.590 -2.091 -3.870 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.405 -0.408 -3.516 1.00 0.00 C ATOM 0 H LEU A 11 -0.146 0.718 -1.802 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.697 1.708 -2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.383 -0.839 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.015 -0.808 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.425 0.011 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.990 -2.288 -4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.510 -2.237 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.044 -2.776 -3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.781 -0.628 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.903 -1.052 -2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.607 0.635 -3.274 1.00 0.00 H new ATOM 214 N PHE A 12 -2.057 1.359 0.657 1.00 0.00 N ATOM 215 CA PHE A 12 -2.549 1.656 1.993 1.00 0.00 C ATOM 216 C PHE A 12 -2.875 3.139 2.113 1.00 0.00 C ATOM 217 O PHE A 12 -3.785 3.529 2.843 1.00 0.00 O ATOM 218 CB PHE A 12 -1.514 1.257 3.046 1.00 0.00 C ATOM 219 CG PHE A 12 -2.032 1.322 4.455 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.183 2.542 5.095 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.368 0.164 5.138 1.00 0.00 C ATOM 222 CE1 PHE A 12 -2.659 2.605 6.391 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.844 0.222 6.434 1.00 0.00 C ATOM 224 CZ PHE A 12 -2.990 1.444 7.061 1.00 0.00 C ATOM 0 H PHE A 12 -1.076 1.082 0.619 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.458 1.079 2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.171 0.243 2.840 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.646 1.911 2.956 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.926 3.453 4.575 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.257 -0.794 4.652 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.772 3.562 6.879 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.102 -0.688 6.956 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.362 1.491 8.074 1.00 0.00 H new ATOM 234 N SER A 13 -2.129 3.963 1.379 1.00 0.00 N ATOM 235 CA SER A 13 -2.348 5.402 1.396 1.00 0.00 C ATOM 236 C SER A 13 -3.711 5.737 0.804 1.00 0.00 C ATOM 237 O SER A 13 -4.402 6.638 1.282 1.00 0.00 O ATOM 238 CB SER A 13 -1.246 6.121 0.616 1.00 0.00 C ATOM 239 OG SER A 13 -1.120 7.469 1.037 1.00 0.00 O ATOM 0 H SER A 13 -1.371 3.657 0.768 1.00 0.00 H new ATOM 0 HA SER A 13 -2.321 5.742 2.431 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.298 5.602 0.758 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.471 6.089 -0.450 1.00 0.00 H new ATOM 0 HG SER A 13 -0.408 7.907 0.525 1.00 0.00 H new ATOM 245 N LYS A 14 -4.098 5.000 -0.233 1.00 0.00 N ATOM 246 CA LYS A 14 -5.385 5.218 -0.877 1.00 0.00 C ATOM 247 C LYS A 14 -6.518 4.874 0.080 1.00 0.00 C ATOM 248 O LYS A 14 -7.536 5.564 0.127 1.00 0.00 O ATOM 249 CB LYS A 14 -5.496 4.378 -2.151 1.00 0.00 C ATOM 250 CG LYS A 14 -4.323 4.560 -3.102 1.00 0.00 C ATOM 251 CD LYS A 14 -4.774 5.094 -4.452 1.00 0.00 C ATOM 252 CE LYS A 14 -3.931 4.528 -5.584 1.00 0.00 C ATOM 253 NZ LYS A 14 -2.495 4.894 -5.443 1.00 0.00 N ATOM 0 H LYS A 14 -3.540 4.250 -0.642 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.462 6.271 -1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.572 3.326 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.418 4.640 -2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.600 5.247 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.814 3.606 -3.239 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.821 4.839 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.707 6.182 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.029 3.443 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.308 4.898 -6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.969 4.562 -6.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.406 5.927 -5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.106 4.448 -4.588 1.00 0.00 H new ATOM 267 N ILE A 15 -6.325 3.812 0.855 1.00 0.00 N ATOM 268 CA ILE A 15 -7.325 3.390 1.824 1.00 0.00 C ATOM 269 C ILE A 15 -7.464 4.434 2.924 1.00 0.00 C ATOM 270 O ILE A 15 -8.542 4.616 3.491 1.00 0.00 O ATOM 271 CB ILE A 15 -6.966 2.030 2.455 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.703 0.992 1.364 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.080 1.564 3.380 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.178 -0.324 1.895 1.00 0.00 C ATOM 0 H ILE A 15 -5.487 3.231 0.830 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.271 3.283 1.293 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.057 2.148 3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.628 0.810 0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.985 1.399 0.652 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.811 0.603 3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.224 2.297 4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.004 1.459 2.812 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.014 -1.012 1.065 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.237 -0.156 2.418 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.904 -0.754 2.585 1.00 0.00 H new ATOM 286 N GLN A 16 -6.365 5.126 3.214 1.00 0.00 N ATOM 287 CA GLN A 16 -6.365 6.161 4.237 1.00 0.00 C ATOM 288 C GLN A 16 -7.188 7.359 3.780 1.00 0.00 C ATOM 289 O GLN A 16 -7.809 8.045 4.592 1.00 0.00 O ATOM 290 CB GLN A 16 -4.933 6.597 4.552 1.00 0.00 C ATOM 291 CG GLN A 16 -4.753 7.115 5.969 1.00 0.00 C ATOM 292 CD GLN A 16 -3.294 7.283 6.347 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.858 8.372 6.717 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.531 6.200 6.254 1.00 0.00 N ATOM 0 H GLN A 16 -5.465 4.987 2.754 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.815 5.752 5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.262 5.753 4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.636 7.375 3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.263 8.073 6.069 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.228 6.426 6.667 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.935 5.317 5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.541 6.251 6.494 1.00 0.00 H new ATOM 303 N ASN A 17 -7.193 7.603 2.471 1.00 0.00 N ATOM 304 CA ASN A 17 -7.947 8.715 1.907 1.00 0.00 C ATOM 305 C ASN A 17 -9.444 8.429 1.951 1.00 0.00 C ATOM 306 O ASN A 17 -10.257 9.343 2.086 1.00 0.00 O ATOM 307 CB ASN A 17 -7.507 8.979 0.465 1.00 0.00 C ATOM 308 CG ASN A 17 -6.355 9.961 0.383 1.00 0.00 C ATOM 309 OD1 ASN A 17 -6.543 11.131 0.050 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.152 9.488 0.687 1.00 0.00 N ATOM 0 H ASN A 17 -6.684 7.046 1.785 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.745 9.602 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.213 8.038 -0.000 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.352 9.366 -0.105 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.338 10.102 0.649 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.042 8.511 0.958 1.00 0.00 H new ATOM 317 N TRP A 18 -9.800 7.153 1.838 1.00 0.00 N ATOM 318 CA TRP A 18 -11.200 6.744 1.868 1.00 0.00 C ATOM 319 C TRP A 18 -11.683 6.565 3.304 1.00 0.00 C ATOM 320 O TRP A 18 -12.851 6.804 3.610 1.00 0.00 O ATOM 321 CB TRP A 18 -11.390 5.443 1.085 1.00 0.00 C ATOM 322 CG TRP A 18 -12.585 5.462 0.182 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.705 4.688 0.288 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.780 6.295 -0.966 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.585 4.990 -0.724 1.00 0.00 N ATOM 326 CE2 TRP A 18 -14.040 5.974 -1.507 1.00 0.00 C ATOM 327 CE3 TRP A 18 -12.012 7.284 -1.590 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -14.547 6.604 -2.640 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -12.518 7.909 -2.714 1.00 0.00 C ATOM 330 CH2 TRP A 18 -13.775 7.568 -3.229 1.00 0.00 C ATOM 0 H TRP A 18 -9.139 6.385 1.725 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.793 7.530 1.400 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.497 5.252 0.490 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.488 4.616 1.788 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.875 3.947 1.055 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.495 4.553 -0.869 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -11.042 7.554 -1.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -15.515 6.341 -3.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -11.934 8.674 -3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -14.142 8.076 -4.108 1.00 0.00 H new ATOM 341 N LYS A 19 -10.777 6.144 4.181 1.00 0.00 N ATOM 342 CA LYS A 19 -11.111 5.934 5.585 1.00 0.00 C ATOM 343 C LYS A 19 -11.347 7.265 6.292 1.00 0.00 C ATOM 344 O LYS A 19 -10.531 7.704 7.103 1.00 0.00 O ATOM 345 CB LYS A 19 -9.994 5.157 6.287 1.00 0.00 C ATOM 346 CG LYS A 19 -10.500 4.181 7.337 1.00 0.00 C ATOM 347 CD LYS A 19 -9.494 3.071 7.601 1.00 0.00 C ATOM 348 CE LYS A 19 -8.812 3.242 8.950 1.00 0.00 C ATOM 349 NZ LYS A 19 -9.373 2.321 9.976 1.00 0.00 N ATOM 0 H LYS A 19 -9.806 5.942 3.944 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.031 5.351 5.632 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.419 4.609 5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.312 5.864 6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.703 4.717 8.264 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.443 3.747 7.006 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.999 2.106 7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.743 3.065 6.811 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.743 3.058 8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.926 4.273 9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.882 2.469 10.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.388 2.513 10.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.242 1.336 9.668 1.00 0.00 H new HETATM 363 N NH2 A 20 -12.466 7.908 5.979 1.00 0.00 N TER 366 NH2 A 20