USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.0183 (180deg=-0.226) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.988 4.086 -5.915 1.00 0.00 N ATOM 2 CA LYS A 1 10.857 3.228 -5.457 1.00 0.00 C ATOM 3 C LYS A 1 11.390 1.912 -4.886 1.00 0.00 C ATOM 4 O LYS A 1 11.618 0.960 -5.606 1.00 0.00 O ATOM 5 CB LYS A 1 10.024 2.968 -6.712 1.00 0.00 C ATOM 6 CG LYS A 1 8.682 3.691 -6.596 1.00 0.00 C ATOM 7 CD LYS A 1 7.737 2.874 -5.712 1.00 0.00 C ATOM 8 CE LYS A 1 7.204 3.756 -4.580 1.00 0.00 C ATOM 9 NZ LYS A 1 5.725 3.743 -4.749 1.00 0.00 N ATOM 0 H1 LYS A 1 11.614 4.977 -6.301 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.615 4.293 -5.111 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.525 3.588 -6.653 1.00 0.00 H new ATOM 0 HA LYS A 1 10.271 3.702 -4.670 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.560 3.315 -7.595 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.862 1.897 -6.838 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.827 4.684 -6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.244 3.829 -7.585 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.909 2.488 -6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.262 2.013 -5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.494 3.365 -3.605 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.601 4.769 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.286 4.327 -4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.479 4.127 -5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.375 2.766 -4.673 1.00 0.00 H new ATOM 25 N TRP A 2 11.587 1.847 -3.597 1.00 0.00 N ATOM 26 CA TRP A 2 12.103 0.587 -2.988 1.00 0.00 C ATOM 27 C TRP A 2 10.950 -0.398 -2.768 1.00 0.00 C ATOM 28 O TRP A 2 10.054 -0.508 -3.582 1.00 0.00 O ATOM 29 CB TRP A 2 12.717 1.009 -1.651 1.00 0.00 C ATOM 30 CG TRP A 2 13.797 0.047 -1.260 1.00 0.00 C ATOM 31 CD1 TRP A 2 14.512 -0.720 -2.119 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.300 -0.261 0.074 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.415 -1.478 -1.397 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.325 -1.231 -0.041 1.00 0.00 C ATOM 35 CE3 TRP A 2 13.971 0.201 1.362 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.996 -1.725 1.078 1.00 0.00 C ATOM 37 CZ3 TRP A 2 14.646 -0.293 2.491 1.00 0.00 C ATOM 38 CH2 TRP A 2 15.656 -1.254 2.348 1.00 0.00 C ATOM 0 H TRP A 2 11.414 2.609 -2.941 1.00 0.00 H new ATOM 0 HA TRP A 2 12.833 0.087 -3.625 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.126 2.016 -1.731 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.947 1.038 -0.880 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.395 -0.736 -3.193 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.069 -2.140 -1.815 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.194 0.941 1.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.773 -2.466 0.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 14.385 0.070 3.474 1.00 0.00 H new ATOM 0 HH2 TRP A 2 16.171 -1.630 3.220 1.00 0.00 H new ATOM 49 N LYS A 3 10.963 -1.113 -1.677 1.00 0.00 N ATOM 50 CA LYS A 3 9.865 -2.087 -1.414 1.00 0.00 C ATOM 51 C LYS A 3 8.503 -1.406 -1.575 1.00 0.00 C ATOM 52 O LYS A 3 8.227 -0.396 -0.959 1.00 0.00 O ATOM 53 CB LYS A 3 10.072 -2.534 0.034 1.00 0.00 C ATOM 54 CG LYS A 3 10.121 -4.061 0.096 1.00 0.00 C ATOM 55 CD LYS A 3 10.094 -4.514 1.558 1.00 0.00 C ATOM 56 CE LYS A 3 11.525 -4.728 2.053 1.00 0.00 C ATOM 57 NZ LYS A 3 11.427 -4.683 3.539 1.00 0.00 N ATOM 0 H LYS A 3 11.684 -1.066 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 3 9.884 -2.927 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.998 -2.114 0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.262 -2.160 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.274 -4.485 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.024 -4.427 -0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.594 -3.765 2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.523 -5.438 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.922 -5.684 1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.193 -3.953 1.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.371 -4.822 3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.052 -3.759 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.790 -5.436 3.868 1.00 0.00 H new ATOM 71 N LEU A 4 7.648 -1.952 -2.397 1.00 0.00 N ATOM 72 CA LEU A 4 6.305 -1.335 -2.592 1.00 0.00 C ATOM 73 C LEU A 4 5.342 -1.810 -1.500 1.00 0.00 C ATOM 74 O LEU A 4 4.145 -1.628 -1.593 1.00 0.00 O ATOM 75 CB LEU A 4 5.834 -1.824 -3.963 1.00 0.00 C ATOM 76 CG LEU A 4 6.900 -1.514 -5.015 1.00 0.00 C ATOM 77 CD1 LEU A 4 7.134 -2.751 -5.884 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.422 -0.357 -5.895 1.00 0.00 C ATOM 0 H LEU A 4 7.821 -2.797 -2.941 1.00 0.00 H new ATOM 0 HA LEU A 4 6.342 -0.247 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.642 -2.896 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.895 -1.340 -4.230 1.00 0.00 H new ATOM 0 HG LEU A 4 7.831 -1.237 -4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.894 -2.530 -6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.471 -3.577 -5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.204 -3.028 -6.380 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.180 -0.134 -6.646 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.492 -0.637 -6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.253 0.525 -5.277 1.00 0.00 H new ATOM 90 N PHE A 5 5.856 -2.421 -0.467 1.00 0.00 N ATOM 91 CA PHE A 5 4.966 -2.911 0.624 1.00 0.00 C ATOM 92 C PHE A 5 4.227 -1.743 1.271 1.00 0.00 C ATOM 93 O PHE A 5 3.223 -1.917 1.933 1.00 0.00 O ATOM 94 CB PHE A 5 5.899 -3.586 1.629 1.00 0.00 C ATOM 95 CG PHE A 5 5.681 -5.080 1.591 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.223 -5.839 0.548 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.936 -5.705 2.599 1.00 0.00 C ATOM 98 CE1 PHE A 5 6.020 -7.224 0.512 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.734 -7.090 2.563 1.00 0.00 C ATOM 100 CZ PHE A 5 5.276 -7.850 1.518 1.00 0.00 C ATOM 0 H PHE A 5 6.851 -2.602 -0.332 1.00 0.00 H new ATOM 0 HA PHE A 5 4.204 -3.598 0.256 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.937 -3.353 1.392 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.708 -3.205 2.632 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.798 -5.357 -0.229 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.517 -5.119 3.404 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.438 -7.810 -0.293 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.160 -7.573 3.341 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.120 -8.918 1.489 1.00 0.00 H new ATOM 110 N LYS A 6 4.711 -0.554 1.076 1.00 0.00 N ATOM 111 CA LYS A 6 4.031 0.631 1.671 1.00 0.00 C ATOM 112 C LYS A 6 2.914 1.111 0.743 1.00 0.00 C ATOM 113 O LYS A 6 2.182 2.030 1.056 1.00 0.00 O ATOM 114 CB LYS A 6 5.122 1.697 1.807 1.00 0.00 C ATOM 115 CG LYS A 6 5.570 2.159 0.420 1.00 0.00 C ATOM 116 CD LYS A 6 6.228 3.535 0.531 1.00 0.00 C ATOM 117 CE LYS A 6 7.371 3.638 -0.480 1.00 0.00 C ATOM 118 NZ LYS A 6 7.938 5.000 -0.280 1.00 0.00 N ATOM 0 H LYS A 6 5.548 -0.347 0.531 1.00 0.00 H new ATOM 0 HA LYS A 6 3.571 0.406 2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.745 2.545 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.971 1.293 2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.272 1.441 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.714 2.206 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.492 4.318 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.607 3.688 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.123 2.868 -0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.009 3.506 -1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.729 5.147 -0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.202 5.712 -0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.280 5.093 0.698 1.00 0.00 H new ATOM 132 N LYS A 7 2.776 0.491 -0.397 1.00 0.00 N ATOM 133 CA LYS A 7 1.706 0.902 -1.349 1.00 0.00 C ATOM 134 C LYS A 7 0.651 -0.196 -1.451 1.00 0.00 C ATOM 135 O LYS A 7 -0.442 0.017 -1.938 1.00 0.00 O ATOM 136 CB LYS A 7 2.418 1.097 -2.687 1.00 0.00 C ATOM 137 CG LYS A 7 1.397 1.475 -3.761 1.00 0.00 C ATOM 138 CD LYS A 7 1.961 2.605 -4.626 1.00 0.00 C ATOM 139 CE LYS A 7 1.169 2.694 -5.934 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.002 3.563 -5.626 1.00 0.00 N ATOM 0 H LYS A 7 3.360 -0.284 -0.711 1.00 0.00 H new ATOM 0 HA LYS A 7 1.191 1.809 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.173 1.878 -2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.938 0.182 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.167 0.608 -4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.463 1.790 -3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.903 3.552 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.014 2.423 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.776 3.120 -6.733 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.849 1.707 -6.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.590 3.668 -6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.566 3.129 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.332 4.499 -5.318 1.00 0.00 H new ATOM 154 N ILE A 8 0.970 -1.367 -0.984 1.00 0.00 N ATOM 155 CA ILE A 8 -0.014 -2.484 -1.037 1.00 0.00 C ATOM 156 C ILE A 8 -1.010 -2.338 0.104 1.00 0.00 C ATOM 157 O ILE A 8 -2.199 -2.528 -0.055 1.00 0.00 O ATOM 158 CB ILE A 8 0.813 -3.760 -0.872 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.748 -3.920 -2.074 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.123 -4.968 -0.792 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.932 -4.302 -3.310 1.00 0.00 C ATOM 0 H ILE A 8 1.871 -1.601 -0.567 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.583 -2.496 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 8 1.402 -3.695 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.287 -2.990 -2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.495 -4.687 -1.867 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.466 -5.878 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.791 -4.855 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.712 -5.033 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.598 -4.416 -4.165 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.413 -5.243 -3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.202 -3.520 -3.520 1.00 0.00 H new ATOM 173 N LYS A 9 -0.521 -1.991 1.253 1.00 0.00 N ATOM 174 CA LYS A 9 -1.420 -1.813 2.427 1.00 0.00 C ATOM 175 C LYS A 9 -2.430 -0.707 2.139 1.00 0.00 C ATOM 176 O LYS A 9 -3.574 -0.768 2.546 1.00 0.00 O ATOM 177 CB LYS A 9 -0.501 -1.427 3.588 1.00 0.00 C ATOM 178 CG LYS A 9 0.317 -0.190 3.210 1.00 0.00 C ATOM 179 CD LYS A 9 -0.489 1.068 3.524 1.00 0.00 C ATOM 180 CE LYS A 9 0.059 1.725 4.793 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.661 1.059 5.914 1.00 0.00 N ATOM 0 H LYS A 9 0.468 -1.821 1.436 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.989 -2.714 2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.093 -1.225 4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.165 -2.256 3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.257 -0.180 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.570 -0.218 2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.434 1.766 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.540 0.814 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.137 1.584 4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.122 2.800 4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.482 1.577 6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.682 1.054 5.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.323 0.080 6.011 1.00 0.00 H new ATOM 195 N PHE A 10 -2.017 0.291 1.421 1.00 0.00 N ATOM 196 CA PHE A 10 -2.951 1.401 1.074 1.00 0.00 C ATOM 197 C PHE A 10 -3.769 1.001 -0.146 1.00 0.00 C ATOM 198 O PHE A 10 -4.835 1.526 -0.404 1.00 0.00 O ATOM 199 CB PHE A 10 -2.065 2.605 0.745 1.00 0.00 C ATOM 200 CG PHE A 10 -2.715 3.864 1.267 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.835 4.393 0.616 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.197 4.501 2.401 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.440 5.560 1.099 1.00 0.00 C ATOM 204 CE2 PHE A 10 -2.802 5.668 2.885 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.924 6.197 2.234 1.00 0.00 C ATOM 0 H PHE A 10 -1.070 0.391 1.055 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.642 1.629 1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.080 2.479 1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.918 2.678 -0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.233 3.901 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.332 4.093 2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.304 5.968 0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.403 6.160 3.760 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.391 7.096 2.608 1.00 0.00 H new ATOM 215 N LEU A 11 -3.267 0.065 -0.892 1.00 0.00 N ATOM 216 CA LEU A 11 -3.995 -0.402 -2.106 1.00 0.00 C ATOM 217 C LEU A 11 -5.212 -1.222 -1.693 1.00 0.00 C ATOM 218 O LEU A 11 -6.113 -1.461 -2.472 1.00 0.00 O ATOM 219 CB LEU A 11 -2.993 -1.267 -2.871 1.00 0.00 C ATOM 220 CG LEU A 11 -2.400 -0.460 -4.027 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.383 -1.321 -4.780 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.519 -0.042 -4.982 1.00 0.00 C ATOM 0 H LEU A 11 -2.378 -0.403 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.356 0.425 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.200 -1.601 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.486 -2.161 -3.253 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.905 0.428 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.960 -0.747 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.586 -1.621 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.878 -2.209 -5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.098 0.533 -5.806 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.013 -0.931 -5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.245 0.570 -4.446 1.00 0.00 H new ATOM 234 N HIS A 12 -5.245 -1.641 -0.465 1.00 0.00 N ATOM 235 CA HIS A 12 -6.401 -2.437 0.021 1.00 0.00 C ATOM 236 C HIS A 12 -7.436 -1.501 0.633 1.00 0.00 C ATOM 237 O HIS A 12 -8.626 -1.729 0.565 1.00 0.00 O ATOM 238 CB HIS A 12 -5.817 -3.371 1.078 1.00 0.00 C ATOM 239 CG HIS A 12 -5.537 -4.714 0.462 1.00 0.00 C ATOM 240 ND1 HIS A 12 -5.808 -5.901 1.121 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.008 -5.071 -0.754 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.445 -6.910 0.306 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.950 -6.458 -0.850 1.00 0.00 N ATOM 0 H HIS A 12 -4.518 -1.466 0.228 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.899 -2.994 -0.772 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.899 -2.948 1.485 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.514 -3.478 1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.686 -4.380 -1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.542 -7.956 0.556 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.604 -7.011 -1.634 1.00 0.00 H new ATOM 251 N SER A 13 -6.976 -0.441 1.224 1.00 0.00 N ATOM 252 CA SER A 13 -7.906 0.542 1.845 1.00 0.00 C ATOM 253 C SER A 13 -8.378 1.557 0.799 1.00 0.00 C ATOM 254 O SER A 13 -9.190 2.416 1.075 1.00 0.00 O ATOM 255 CB SER A 13 -7.084 1.232 2.933 1.00 0.00 C ATOM 256 OG SER A 13 -7.685 0.991 4.199 1.00 0.00 O ATOM 0 H SER A 13 -5.986 -0.208 1.306 1.00 0.00 H new ATOM 0 HA SER A 13 -8.799 0.067 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.061 0.856 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.031 2.304 2.741 1.00 0.00 H new ATOM 0 HG SER A 13 -7.159 1.431 4.900 1.00 0.00 H new ATOM 262 N ALA A 14 -7.868 1.464 -0.398 1.00 0.00 N ATOM 263 CA ALA A 14 -8.282 2.425 -1.461 1.00 0.00 C ATOM 264 C ALA A 14 -9.635 2.024 -2.038 1.00 0.00 C ATOM 265 O ALA A 14 -10.439 2.856 -2.412 1.00 0.00 O ATOM 266 CB ALA A 14 -7.190 2.335 -2.528 1.00 0.00 C ATOM 0 H ALA A 14 -7.183 0.765 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.391 3.440 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.424 3.016 -3.347 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.230 2.610 -2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.136 1.315 -2.909 1.00 0.00 H new ATOM 272 N LYS A 15 -9.892 0.757 -2.101 1.00 0.00 N ATOM 273 CA LYS A 15 -11.196 0.284 -2.642 1.00 0.00 C ATOM 274 C LYS A 15 -12.258 0.331 -1.541 1.00 0.00 C ATOM 275 O LYS A 15 -11.983 0.711 -0.420 1.00 0.00 O ATOM 276 CB LYS A 15 -10.949 -1.157 -3.091 1.00 0.00 C ATOM 277 CG LYS A 15 -10.799 -1.201 -4.615 1.00 0.00 C ATOM 278 CD LYS A 15 -9.443 -0.615 -5.015 1.00 0.00 C ATOM 279 CE LYS A 15 -9.023 -1.180 -6.374 1.00 0.00 C ATOM 280 NZ LYS A 15 -8.914 0.007 -7.267 1.00 0.00 N ATOM 0 H LYS A 15 -9.255 0.019 -1.801 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.554 0.903 -3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.049 -1.548 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.777 -1.793 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.881 -2.229 -4.969 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.604 -0.636 -5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.505 0.472 -5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.694 -0.857 -4.261 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.073 -1.710 -6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.758 -1.891 -6.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.629 -0.300 -8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.835 0.488 -7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.202 0.663 -6.887 1.00 0.00 H new ATOM 294 N LYS A 16 -13.466 -0.049 -1.847 1.00 0.00 N ATOM 295 CA LYS A 16 -14.538 -0.021 -0.810 1.00 0.00 C ATOM 296 C LYS A 16 -14.092 -0.802 0.430 1.00 0.00 C ATOM 297 O LYS A 16 -14.178 -2.013 0.478 1.00 0.00 O ATOM 298 CB LYS A 16 -15.743 -0.695 -1.465 1.00 0.00 C ATOM 299 CG LYS A 16 -16.758 0.371 -1.874 1.00 0.00 C ATOM 300 CD LYS A 16 -18.081 -0.299 -2.253 1.00 0.00 C ATOM 301 CE LYS A 16 -18.916 0.665 -3.098 1.00 0.00 C ATOM 302 NZ LYS A 16 -19.259 -0.103 -4.328 1.00 0.00 N ATOM 0 H LYS A 16 -13.759 -0.377 -2.767 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.769 0.992 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.425 -1.265 -2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -16.200 -1.402 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.915 1.072 -1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.376 0.947 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -17.890 -1.216 -2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -18.629 -0.580 -1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -19.813 0.981 -2.566 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -18.354 1.567 -3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.833 0.491 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.385 -0.385 -4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.799 -0.953 -4.067 1.00 0.00 H new ATOM 316 N PHE A 17 -13.619 -0.114 1.434 1.00 0.00 N ATOM 317 CA PHE A 17 -13.168 -0.813 2.671 1.00 0.00 C ATOM 318 C PHE A 17 -14.078 -0.447 3.847 1.00 0.00 C ATOM 319 O PHE A 17 -14.629 -1.309 4.501 1.00 0.00 O ATOM 320 CB PHE A 17 -11.748 -0.305 2.919 1.00 0.00 C ATOM 321 CG PHE A 17 -11.301 -0.718 4.302 1.00 0.00 C ATOM 322 CD1 PHE A 17 -10.775 -1.998 4.512 1.00 0.00 C ATOM 323 CD2 PHE A 17 -11.413 0.177 5.374 1.00 0.00 C ATOM 324 CE1 PHE A 17 -10.361 -2.383 5.793 1.00 0.00 C ATOM 325 CE2 PHE A 17 -10.999 -0.208 6.655 1.00 0.00 C ATOM 326 CZ PHE A 17 -10.473 -1.488 6.864 1.00 0.00 C ATOM 0 H PHE A 17 -13.526 0.902 1.451 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.202 -1.897 2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.069 -0.711 2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.717 0.780 2.824 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.688 -2.689 3.686 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.819 1.165 5.212 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.955 -3.371 5.955 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.086 0.482 7.481 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.153 -1.786 7.852 1.00 0.00 H new HETATM 336 N NH2 A 18 -14.258 0.810 4.146 1.00 0.00 N TER 339 NH2 A 18