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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.145 (180deg=-0.492) USER MOD Single : A 3 LYS NZ :NH3+ -146:sc= -0.2 (180deg=-1.09) USER MOD Single : A 6 LYS NZ :NH3+ 156:sc= -0.0337 (180deg=-0.272) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -45:sc= 1.27 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.478) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.748 -7.849 -6.642 1.00 0.00 N ATOM 2 CA ALA A 1 9.601 -9.323 -6.528 1.00 0.00 C ATOM 3 C ALA A 1 9.638 -9.765 -5.069 1.00 0.00 C ATOM 4 O ALA A 1 8.643 -10.253 -4.533 1.00 0.00 O ATOM 5 CB ALA A 1 10.695 -10.024 -7.320 1.00 0.00 C ATOM 0 H1 ALA A 1 9.720 -7.574 -7.645 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.971 -7.382 -6.133 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.657 -7.558 -6.229 1.00 0.00 H new ATOM 0 HA ALA A 1 8.632 -9.601 -6.942 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.576 -11.104 -7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.624 -9.739 -8.370 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.670 -9.732 -6.930 1.00 0.00 H new ATOM 13 N LYS A 2 10.792 -9.591 -4.432 1.00 0.00 N ATOM 14 CA LYS A 2 10.958 -9.972 -3.035 1.00 0.00 C ATOM 15 C LYS A 2 10.816 -8.760 -2.119 1.00 0.00 C ATOM 16 O LYS A 2 11.437 -8.694 -1.059 1.00 0.00 O ATOM 17 CB LYS A 2 12.324 -10.628 -2.822 1.00 0.00 C ATOM 18 CG LYS A 2 13.491 -9.758 -3.261 1.00 0.00 C ATOM 19 CD LYS A 2 14.387 -9.388 -2.090 1.00 0.00 C ATOM 20 CE LYS A 2 15.551 -8.516 -2.532 1.00 0.00 C ATOM 21 NZ LYS A 2 15.101 -7.377 -3.379 1.00 0.00 N ATOM 0 H LYS A 2 11.625 -9.189 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 2 10.175 -10.688 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.440 -10.872 -1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.356 -11.569 -3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.076 -10.286 -4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.112 -8.850 -3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.802 -8.861 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.768 -10.295 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.071 -8.132 -1.654 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.267 -9.121 -3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.864 -6.674 -3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.862 -7.725 -4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.262 -6.936 -2.951 1.00 0.00 H new ATOM 35 N LYS A 3 9.992 -7.804 -2.536 1.00 0.00 N ATOM 36 CA LYS A 3 9.767 -6.595 -1.752 1.00 0.00 C ATOM 37 C LYS A 3 8.557 -5.836 -2.257 1.00 0.00 C ATOM 38 O LYS A 3 8.523 -4.606 -2.231 1.00 0.00 O ATOM 39 CB LYS A 3 11.005 -5.697 -1.776 1.00 0.00 C ATOM 40 CG LYS A 3 10.996 -4.619 -0.703 1.00 0.00 C ATOM 41 CD LYS A 3 10.790 -3.236 -1.300 1.00 0.00 C ATOM 42 CE LYS A 3 12.098 -2.467 -1.389 1.00 0.00 C ATOM 43 NZ LYS A 3 12.751 -2.324 -0.059 1.00 0.00 N ATOM 0 H LYS A 3 9.470 -7.843 -3.411 1.00 0.00 H new ATOM 0 HA LYS A 3 9.575 -6.896 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.894 -6.315 -1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.081 -5.223 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.204 -4.827 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.938 -4.643 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.353 -3.329 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.079 -2.678 -0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.775 -2.980 -2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.910 -1.479 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.243 -1.409 -0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.029 -2.369 0.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.437 -3.094 0.075 1.00 0.00 H new ATOM 57 N VAL A 4 7.536 -6.582 -2.652 1.00 0.00 N ATOM 58 CA VAL A 4 6.288 -5.974 -3.086 1.00 0.00 C ATOM 59 C VAL A 4 5.658 -5.287 -1.881 1.00 0.00 C ATOM 60 O VAL A 4 4.726 -4.492 -2.001 1.00 0.00 O ATOM 61 CB VAL A 4 5.310 -7.016 -3.665 1.00 0.00 C ATOM 62 CG1 VAL A 4 5.006 -8.096 -2.637 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.029 -6.343 -4.138 1.00 0.00 C ATOM 0 H VAL A 4 7.547 -7.602 -2.681 1.00 0.00 H new ATOM 0 HA VAL A 4 6.499 -5.258 -3.881 1.00 0.00 H new ATOM 0 HB VAL A 4 5.783 -7.490 -4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.314 -8.821 -3.065 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.930 -8.599 -2.354 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.555 -7.642 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.351 -7.094 -4.543 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.551 -5.839 -3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.266 -5.613 -4.912 1.00 0.00 H new ATOM 73 N PHE A 5 6.216 -5.613 -0.715 1.00 0.00 N ATOM 74 CA PHE A 5 5.797 -5.071 0.563 1.00 0.00 C ATOM 75 C PHE A 5 5.594 -3.566 0.497 1.00 0.00 C ATOM 76 O PHE A 5 4.793 -2.997 1.239 1.00 0.00 O ATOM 77 CB PHE A 5 6.862 -5.424 1.604 1.00 0.00 C ATOM 78 CG PHE A 5 6.470 -5.087 3.014 1.00 0.00 C ATOM 79 CD1 PHE A 5 6.721 -3.827 3.534 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.852 -6.030 3.820 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.362 -3.514 4.831 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.491 -5.722 5.118 1.00 0.00 C ATOM 83 CZ PHE A 5 5.746 -4.463 5.624 1.00 0.00 C ATOM 0 H PHE A 5 6.988 -6.276 -0.639 1.00 0.00 H new ATOM 0 HA PHE A 5 4.837 -5.506 0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.077 -6.491 1.542 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.785 -4.898 1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.203 -3.082 2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.650 -7.016 3.429 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.563 -2.528 5.225 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.010 -6.466 5.736 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.464 -4.220 6.638 1.00 0.00 H new ATOM 93 N LYS A 6 6.320 -2.937 -0.402 1.00 0.00 N ATOM 94 CA LYS A 6 6.227 -1.496 -0.592 1.00 0.00 C ATOM 95 C LYS A 6 4.868 -1.132 -1.169 1.00 0.00 C ATOM 96 O LYS A 6 4.255 -0.142 -0.769 1.00 0.00 O ATOM 97 CB LYS A 6 7.343 -1.001 -1.513 1.00 0.00 C ATOM 98 CG LYS A 6 7.926 0.340 -1.097 1.00 0.00 C ATOM 99 CD LYS A 6 9.408 0.431 -1.427 1.00 0.00 C ATOM 100 CE LYS A 6 9.654 1.288 -2.658 1.00 0.00 C ATOM 101 NZ LYS A 6 9.325 2.720 -2.414 1.00 0.00 N ATOM 0 H LYS A 6 6.987 -3.400 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 6 6.341 -1.011 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.141 -1.743 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.955 -0.920 -2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.390 1.143 -1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.781 0.484 -0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.946 0.851 -0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.807 -0.570 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.699 1.202 -2.957 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.053 0.914 -3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.859 3.317 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.306 2.871 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.581 2.974 -1.438 1.00 0.00 H new ATOM 115 N ARG A 7 4.392 -1.951 -2.101 1.00 0.00 N ATOM 116 CA ARG A 7 3.095 -1.725 -2.718 1.00 0.00 C ATOM 117 C ARG A 7 1.999 -1.789 -1.662 1.00 0.00 C ATOM 118 O ARG A 7 0.995 -1.082 -1.749 1.00 0.00 O ATOM 119 CB ARG A 7 2.832 -2.762 -3.811 1.00 0.00 C ATOM 120 CG ARG A 7 3.101 -2.247 -5.216 1.00 0.00 C ATOM 121 CD ARG A 7 1.911 -2.474 -6.137 1.00 0.00 C ATOM 122 NE ARG A 7 2.306 -3.093 -7.399 1.00 0.00 N ATOM 123 CZ ARG A 7 1.459 -3.715 -8.217 1.00 0.00 C ATOM 124 NH1 ARG A 7 0.171 -3.803 -7.908 1.00 0.00 N ATOM 125 NH2 ARG A 7 1.902 -4.250 -9.346 1.00 0.00 N ATOM 0 H ARG A 7 4.886 -2.775 -2.444 1.00 0.00 H new ATOM 0 HA ARG A 7 3.094 -0.735 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.456 -3.637 -3.628 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.795 -3.091 -3.746 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.332 -1.182 -5.175 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.978 -2.748 -5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.180 -3.108 -5.635 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.421 -1.521 -6.338 1.00 0.00 H new ATOM 0 HE ARG A 7 3.288 -3.046 -7.670 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.174 -3.393 -7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.473 -4.281 -8.538 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.891 -4.185 -9.588 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.254 -4.727 -9.973 1.00 0.00 H new ATOM 139 N LEU A 8 2.205 -2.638 -0.658 1.00 0.00 N ATOM 140 CA LEU A 8 1.240 -2.787 0.421 1.00 0.00 C ATOM 141 C LEU A 8 1.091 -1.476 1.181 1.00 0.00 C ATOM 142 O LEU A 8 -0.010 -1.101 1.583 1.00 0.00 O ATOM 143 CB LEU A 8 1.672 -3.905 1.374 1.00 0.00 C ATOM 144 CG LEU A 8 0.954 -5.240 1.173 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.807 -6.388 1.691 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.400 -5.226 1.865 1.00 0.00 C ATOM 0 H LEU A 8 3.031 -3.231 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 8 0.275 -3.053 -0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.744 -4.065 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.507 -3.572 2.399 1.00 0.00 H new ATOM 0 HG LEU A 8 0.793 -5.387 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.280 -7.330 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.753 -6.411 1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.000 -6.247 2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.897 -6.184 1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.261 -5.056 2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.014 -4.428 1.447 1.00 0.00 H new ATOM 158 N GLU A 9 2.206 -0.774 1.365 1.00 0.00 N ATOM 159 CA GLU A 9 2.190 0.502 2.066 1.00 0.00 C ATOM 160 C GLU A 9 1.440 1.543 1.247 1.00 0.00 C ATOM 161 O GLU A 9 0.779 2.424 1.797 1.00 0.00 O ATOM 162 CB GLU A 9 3.617 0.979 2.346 1.00 0.00 C ATOM 163 CG GLU A 9 4.283 0.258 3.506 1.00 0.00 C ATOM 164 CD GLU A 9 5.795 0.268 3.407 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.316 0.294 2.272 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.460 0.249 4.465 1.00 0.00 O ATOM 0 H GLU A 9 3.127 -1.067 1.039 1.00 0.00 H new ATOM 0 HA GLU A 9 1.677 0.366 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.220 0.840 1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.599 2.048 2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.981 0.727 4.442 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.931 -0.773 3.538 1.00 0.00 H new ATOM 173 N LYS A 10 1.537 1.426 -0.074 1.00 0.00 N ATOM 174 CA LYS A 10 0.854 2.348 -0.968 1.00 0.00 C ATOM 175 C LYS A 10 -0.649 2.113 -0.913 1.00 0.00 C ATOM 176 O LYS A 10 -1.440 3.047 -1.045 1.00 0.00 O ATOM 177 CB LYS A 10 1.362 2.181 -2.401 1.00 0.00 C ATOM 178 CG LYS A 10 1.380 3.476 -3.196 1.00 0.00 C ATOM 179 CD LYS A 10 2.287 3.373 -4.413 1.00 0.00 C ATOM 180 CE LYS A 10 1.563 3.782 -5.686 1.00 0.00 C ATOM 181 NZ LYS A 10 2.504 4.299 -6.718 1.00 0.00 N ATOM 0 H LYS A 10 2.081 0.703 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 10 1.065 3.367 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.370 1.767 -2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.733 1.456 -2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.367 3.721 -3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.719 4.291 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.161 4.008 -4.271 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.649 2.350 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.020 2.926 -6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.823 4.548 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.972 4.567 -7.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.004 5.132 -6.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.195 3.560 -6.960 1.00 0.00 H new ATOM 195 N LEU A 11 -1.035 0.858 -0.704 1.00 0.00 N ATOM 196 CA LEU A 11 -2.442 0.501 -0.616 1.00 0.00 C ATOM 197 C LEU A 11 -3.054 1.086 0.650 1.00 0.00 C ATOM 198 O LEU A 11 -4.223 1.472 0.667 1.00 0.00 O ATOM 199 CB LEU A 11 -2.610 -1.021 -0.633 1.00 0.00 C ATOM 200 CG LEU A 11 -3.253 -1.586 -1.901 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.199 -3.106 -1.894 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.689 -1.102 -2.030 1.00 0.00 C ATOM 0 H LEU A 11 -0.392 0.074 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.961 0.916 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.630 -1.481 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.215 -1.314 0.225 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.691 -1.227 -2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.661 -3.491 -2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.160 -3.433 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.737 -3.485 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.131 -1.513 -2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.263 -1.432 -1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.703 -0.013 -2.081 1.00 0.00 H new ATOM 214 N PHE A 12 -2.251 1.161 1.708 1.00 0.00 N ATOM 215 CA PHE A 12 -2.714 1.714 2.973 1.00 0.00 C ATOM 216 C PHE A 12 -2.975 3.207 2.831 1.00 0.00 C ATOM 217 O PHE A 12 -3.885 3.751 3.457 1.00 0.00 O ATOM 218 CB PHE A 12 -1.686 1.457 4.078 1.00 0.00 C ATOM 219 CG PHE A 12 -2.276 0.842 5.315 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.950 1.624 6.239 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.157 -0.518 5.553 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.495 1.061 7.378 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.699 -1.086 6.691 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.369 -0.296 7.604 1.00 0.00 C ATOM 0 H PHE A 12 -1.281 0.847 1.713 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.646 1.220 3.247 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.906 0.800 3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.207 2.399 4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.051 2.686 6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.635 -1.141 4.842 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.019 1.681 8.090 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.598 -2.147 6.866 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.794 -0.738 8.493 1.00 0.00 H new ATOM 234 N SER A 13 -2.178 3.864 1.993 1.00 0.00 N ATOM 235 CA SER A 13 -2.336 5.292 1.761 1.00 0.00 C ATOM 236 C SER A 13 -3.641 5.563 1.023 1.00 0.00 C ATOM 237 O SER A 13 -4.269 6.605 1.213 1.00 0.00 O ATOM 238 CB SER A 13 -1.154 5.838 0.958 1.00 0.00 C ATOM 239 OG SER A 13 -1.306 5.564 -0.424 1.00 0.00 O ATOM 0 H SER A 13 -1.420 3.430 1.466 1.00 0.00 H new ATOM 0 HA SER A 13 -2.364 5.799 2.726 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.072 6.914 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.227 5.393 1.320 1.00 0.00 H new ATOM 0 HG SER A 13 -1.599 4.636 -0.543 1.00 0.00 H new ATOM 245 N LYS A 14 -4.049 4.612 0.189 1.00 0.00 N ATOM 246 CA LYS A 14 -5.286 4.744 -0.567 1.00 0.00 C ATOM 247 C LYS A 14 -6.485 4.688 0.370 1.00 0.00 C ATOM 248 O LYS A 14 -7.499 5.347 0.138 1.00 0.00 O ATOM 249 CB LYS A 14 -5.391 3.639 -1.620 1.00 0.00 C ATOM 250 CG LYS A 14 -4.809 4.027 -2.969 1.00 0.00 C ATOM 251 CD LYS A 14 -4.816 2.855 -3.937 1.00 0.00 C ATOM 252 CE LYS A 14 -6.010 2.915 -4.876 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.282 1.596 -5.512 1.00 0.00 N ATOM 0 H LYS A 14 -3.541 3.744 0.021 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.279 5.709 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.877 2.750 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.439 3.371 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.384 4.852 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.788 4.385 -2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.894 2.857 -4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.838 1.920 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.891 3.240 -4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.826 3.660 -5.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.103 1.678 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.451 1.297 -6.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.482 0.890 -4.775 1.00 0.00 H new ATOM 267 N ILE A 15 -6.359 3.905 1.438 1.00 0.00 N ATOM 268 CA ILE A 15 -7.431 3.776 2.415 1.00 0.00 C ATOM 269 C ILE A 15 -7.621 5.083 3.173 1.00 0.00 C ATOM 270 O ILE A 15 -8.735 5.430 3.565 1.00 0.00 O ATOM 271 CB ILE A 15 -7.151 2.641 3.420 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.825 1.343 2.679 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.343 2.443 4.344 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.379 0.222 3.593 1.00 0.00 C ATOM 0 H ILE A 15 -5.527 3.353 1.647 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.341 3.534 1.866 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.289 2.919 4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.706 1.020 2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.041 1.539 1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.129 1.638 5.047 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.534 3.364 4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.222 2.184 3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.165 -0.667 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.480 0.526 4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.171 -0.001 4.308 1.00 0.00 H new ATOM 286 N GLN A 16 -6.526 5.812 3.367 1.00 0.00 N ATOM 287 CA GLN A 16 -6.576 7.087 4.068 1.00 0.00 C ATOM 288 C GLN A 16 -7.285 8.133 3.217 1.00 0.00 C ATOM 289 O GLN A 16 -7.946 9.031 3.739 1.00 0.00 O ATOM 290 CB GLN A 16 -5.163 7.562 4.416 1.00 0.00 C ATOM 291 CG GLN A 16 -5.059 8.203 5.791 1.00 0.00 C ATOM 292 CD GLN A 16 -3.820 7.763 6.547 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.713 7.778 6.010 1.00 0.00 O ATOM 294 NE2 GLN A 16 -4.002 7.368 7.802 1.00 0.00 N ATOM 0 H GLN A 16 -5.596 5.541 3.049 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.136 6.949 4.993 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.481 6.713 4.367 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.834 8.279 3.664 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.048 9.288 5.682 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.945 7.950 6.374 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.938 7.372 8.207 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.206 7.061 8.361 1.00 0.00 H new ATOM 303 N ASN A 17 -7.148 8.006 1.900 1.00 0.00 N ATOM 304 CA ASN A 17 -7.782 8.935 0.974 1.00 0.00 C ATOM 305 C ASN A 17 -9.284 8.684 0.906 1.00 0.00 C ATOM 306 O ASN A 17 -10.068 9.603 0.666 1.00 0.00 O ATOM 307 CB ASN A 17 -7.166 8.802 -0.420 1.00 0.00 C ATOM 308 CG ASN A 17 -5.790 9.432 -0.507 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.258 9.929 0.486 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.205 9.415 -1.699 1.00 0.00 N ATOM 0 H ASN A 17 -6.604 7.269 1.452 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.614 9.948 1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.097 7.747 -0.684 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.824 9.271 -1.151 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.278 9.824 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.682 8.992 -2.495 1.00 0.00 H new ATOM 317 N TRP A 18 -9.680 7.433 1.123 1.00 0.00 N ATOM 318 CA TRP A 18 -11.090 7.061 1.090 1.00 0.00 C ATOM 319 C TRP A 18 -11.760 7.355 2.428 1.00 0.00 C ATOM 320 O TRP A 18 -12.956 7.641 2.485 1.00 0.00 O ATOM 321 CB TRP A 18 -11.240 5.578 0.745 1.00 0.00 C ATOM 322 CG TRP A 18 -11.106 5.292 -0.719 1.00 0.00 C ATOM 323 CD1 TRP A 18 -10.073 4.647 -1.337 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.036 5.641 -1.751 1.00 0.00 C ATOM 325 NE1 TRP A 18 -10.303 4.574 -2.689 1.00 0.00 N ATOM 326 CE2 TRP A 18 -11.502 5.177 -2.968 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.269 6.300 -1.764 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -12.159 5.351 -4.184 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -13.919 6.472 -2.971 1.00 0.00 C ATOM 330 CH2 TRP A 18 -13.364 6.000 -4.167 1.00 0.00 C ATOM 0 H TRP A 18 -9.045 6.661 1.323 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.580 7.656 0.320 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.487 5.008 1.290 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.214 5.229 1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.202 4.252 -0.835 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.683 4.142 -3.374 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.705 6.668 -0.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -11.733 4.987 -5.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -14.872 6.979 -2.993 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -13.897 6.151 -5.094 1.00 0.00 H new ATOM 341 N LYS A 19 -10.981 7.284 3.504 1.00 0.00 N ATOM 342 CA LYS A 19 -11.500 7.543 4.841 1.00 0.00 C ATOM 343 C LYS A 19 -11.965 8.989 4.974 1.00 0.00 C ATOM 344 O LYS A 19 -11.189 9.923 4.772 1.00 0.00 O ATOM 345 CB LYS A 19 -10.432 7.240 5.893 1.00 0.00 C ATOM 346 CG LYS A 19 -10.443 5.798 6.375 1.00 0.00 C ATOM 347 CD LYS A 19 -9.082 5.377 6.905 1.00 0.00 C ATOM 348 CE LYS A 19 -8.868 5.857 8.331 1.00 0.00 C ATOM 349 NZ LYS A 19 -8.340 7.249 8.376 1.00 0.00 N ATOM 0 H LYS A 19 -9.989 7.049 3.475 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.356 6.889 5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.450 7.468 5.478 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.578 7.901 6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.192 5.681 7.158 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.734 5.141 5.555 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.996 4.291 6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.299 5.780 6.263 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.811 5.809 8.875 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.172 5.188 8.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.793 7.385 9.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.725 7.414 7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.133 7.922 8.356 1.00 0.00 H new HETATM 363 N NH2 A 20 -13.235 9.171 5.315 1.00 0.00 N TER 366 NH2 A 20