USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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+ -146:sc= -0.171 (180deg=-0.807) USER MOD Single : A 1 LYS NZ :NH3+ -159:sc= -0.145 (180deg=-0.72) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.077) USER MOD Single : A 11 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.43) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.00036) USER MOD Single : A 18 HIS : no HD1:sc= -4.53! C(o=-4.5!,f=-2.6!) USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= -0.0764 (180deg=-1.48!) USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= 0.65 (180deg=0.476!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.245 9.597 0.582 1.00 0.00 N ATOM 2 CA LYS A 1 10.424 10.263 -0.029 1.00 0.00 C ATOM 3 C LYS A 1 10.303 10.183 -1.548 1.00 0.00 C ATOM 4 O LYS A 1 11.056 9.456 -2.198 1.00 0.00 O ATOM 5 CB LYS A 1 11.707 9.564 0.439 1.00 0.00 C ATOM 6 CG LYS A 1 11.894 9.774 1.949 1.00 0.00 C ATOM 7 CD LYS A 1 12.778 11.001 2.193 1.00 0.00 C ATOM 8 CE LYS A 1 12.925 11.237 3.698 1.00 0.00 C ATOM 9 NZ LYS A 1 11.584 11.486 4.295 1.00 0.00 N ATOM 0 H1 LYS A 1 8.987 10.087 1.462 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.445 9.631 -0.081 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.477 8.606 0.793 1.00 0.00 H new ATOM 0 HA LYS A 1 10.464 11.309 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.654 8.499 0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.566 9.961 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.925 9.910 2.430 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.350 8.890 2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.758 10.851 1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.339 11.878 1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.389 10.371 4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.580 12.089 3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.695 11.984 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.018 12.069 3.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.101 10.579 4.455 1.00 0.00 H new ATOM 25 N LYS A 2 9.344 10.934 -2.097 1.00 0.00 N ATOM 26 CA LYS A 2 9.093 10.966 -3.544 1.00 0.00 C ATOM 27 C LYS A 2 9.600 9.705 -4.240 1.00 0.00 C ATOM 28 O LYS A 2 10.477 9.767 -5.104 1.00 0.00 O ATOM 29 CB LYS A 2 9.744 12.202 -4.177 1.00 0.00 C ATOM 30 CG LYS A 2 11.182 12.378 -3.669 1.00 0.00 C ATOM 31 CD LYS A 2 12.031 13.068 -4.748 1.00 0.00 C ATOM 32 CE LYS A 2 13.242 12.199 -5.098 1.00 0.00 C ATOM 33 NZ LYS A 2 14.267 12.331 -4.031 1.00 0.00 N ATOM 0 H LYS A 2 8.722 11.534 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 2 8.013 11.015 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.746 12.102 -5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.158 13.090 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.185 12.972 -2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.611 11.408 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.429 13.243 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.364 14.043 -4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.939 11.157 -5.200 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.658 12.505 -6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.091 11.742 -4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.563 13.325 -3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.866 12.019 -3.124 1.00 0.00 H new ATOM 47 N ALA A 3 9.037 8.563 -3.872 1.00 0.00 N ATOM 48 CA ALA A 3 9.433 7.300 -4.477 1.00 0.00 C ATOM 49 C ALA A 3 8.801 7.160 -5.855 1.00 0.00 C ATOM 50 O ALA A 3 7.930 6.313 -6.067 1.00 0.00 O ATOM 51 CB ALA A 3 9.000 6.133 -3.588 1.00 0.00 C ATOM 0 H ALA A 3 8.309 8.485 -3.162 1.00 0.00 H new ATOM 0 HA ALA A 3 10.518 7.286 -4.580 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.301 5.193 -4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.473 6.225 -2.610 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.917 6.148 -3.469 1.00 0.00 H new ATOM 57 N LEU A 4 9.238 7.998 -6.790 1.00 0.00 N ATOM 58 CA LEU A 4 8.698 7.954 -8.147 1.00 0.00 C ATOM 59 C LEU A 4 8.662 6.520 -8.636 1.00 0.00 C ATOM 60 O LEU A 4 7.650 6.046 -9.149 1.00 0.00 O ATOM 61 CB LEU A 4 9.553 8.788 -9.110 1.00 0.00 C ATOM 62 CG LEU A 4 9.644 10.255 -8.647 1.00 0.00 C ATOM 63 CD1 LEU A 4 8.437 10.632 -7.783 1.00 0.00 C ATOM 64 CD2 LEU A 4 10.931 10.461 -7.844 1.00 0.00 C ATOM 0 H LEU A 4 9.955 8.707 -6.638 1.00 0.00 H new ATOM 0 HA LEU A 4 7.691 8.370 -8.123 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.554 8.361 -9.174 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.124 8.746 -10.111 1.00 0.00 H new ATOM 0 HG LEU A 4 9.651 10.895 -9.530 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.525 11.672 -7.469 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.522 10.504 -8.361 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.404 9.989 -6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.994 11.499 -7.517 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.925 9.806 -6.973 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.792 10.225 -8.469 1.00 0.00 H new ATOM 76 N LEU A 5 9.781 5.842 -8.456 1.00 0.00 N ATOM 77 CA LEU A 5 9.904 4.450 -8.868 1.00 0.00 C ATOM 78 C LEU A 5 8.716 3.660 -8.350 1.00 0.00 C ATOM 79 O LEU A 5 8.035 2.964 -9.104 1.00 0.00 O ATOM 80 CB LEU A 5 11.211 3.852 -8.330 1.00 0.00 C ATOM 81 CG LEU A 5 11.275 2.350 -8.645 1.00 0.00 C ATOM 82 CD1 LEU A 5 11.122 2.128 -10.152 1.00 0.00 C ATOM 83 CD2 LEU A 5 12.623 1.783 -8.182 1.00 0.00 C ATOM 0 H LEU A 5 10.621 6.231 -8.027 1.00 0.00 H new ATOM 0 HA LEU A 5 9.921 4.399 -9.957 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.064 4.362 -8.778 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.275 4.008 -7.253 1.00 0.00 H new ATOM 0 HG LEU A 5 10.466 1.842 -8.121 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.168 1.061 -10.369 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.162 2.524 -10.483 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.927 2.641 -10.679 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.666 0.717 -8.407 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.432 2.296 -8.702 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.731 1.932 -7.108 1.00 0.00 H new ATOM 95 N ALA A 6 8.470 3.794 -7.059 1.00 0.00 N ATOM 96 CA ALA A 6 7.349 3.109 -6.426 1.00 0.00 C ATOM 97 C ALA A 6 6.068 3.467 -7.154 1.00 0.00 C ATOM 98 O ALA A 6 5.258 2.600 -7.478 1.00 0.00 O ATOM 99 CB ALA A 6 7.243 3.520 -4.954 1.00 0.00 C ATOM 0 H ALA A 6 9.028 4.368 -6.427 1.00 0.00 H new ATOM 0 HA ALA A 6 7.510 2.032 -6.478 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.403 3.002 -4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.164 3.254 -4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.087 4.597 -4.887 1.00 0.00 H new ATOM 105 N LEU A 7 5.915 4.754 -7.421 1.00 0.00 N ATOM 106 CA LEU A 7 4.747 5.248 -8.136 1.00 0.00 C ATOM 107 C LEU A 7 4.705 4.626 -9.513 1.00 0.00 C ATOM 108 O LEU A 7 3.765 3.919 -9.871 1.00 0.00 O ATOM 109 CB LEU A 7 4.835 6.766 -8.287 1.00 0.00 C ATOM 110 CG LEU A 7 3.831 7.451 -7.365 1.00 0.00 C ATOM 111 CD1 LEU A 7 4.008 8.960 -7.483 1.00 0.00 C ATOM 112 CD2 LEU A 7 2.404 7.076 -7.780 1.00 0.00 C ATOM 0 H LEU A 7 6.584 5.476 -7.154 1.00 0.00 H new ATOM 0 HA LEU A 7 3.849 4.986 -7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.844 7.103 -8.051 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.639 7.047 -9.322 1.00 0.00 H new ATOM 0 HG LEU A 7 4.000 7.131 -6.337 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.296 9.462 -6.828 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.023 9.231 -7.191 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.833 9.267 -8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.691 7.568 -7.118 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.227 7.397 -8.807 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.277 5.996 -7.711 1.00 0.00 H new ATOM 124 N ALA A 8 5.752 4.906 -10.268 1.00 0.00 N ATOM 125 CA ALA A 8 5.887 4.382 -11.619 1.00 0.00 C ATOM 126 C ALA A 8 5.532 2.910 -11.623 1.00 0.00 C ATOM 127 O ALA A 8 4.679 2.455 -12.387 1.00 0.00 O ATOM 128 CB ALA A 8 7.330 4.544 -12.094 1.00 0.00 C ATOM 0 H ALA A 8 6.527 5.497 -9.968 1.00 0.00 H new ATOM 0 HA ALA A 8 5.219 4.929 -12.284 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.426 4.150 -13.106 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.598 5.600 -12.089 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.996 3.997 -11.427 1.00 0.00 H new ATOM 134 N LEU A 9 6.198 2.185 -10.746 1.00 0.00 N ATOM 135 CA LEU A 9 5.967 0.753 -10.606 1.00 0.00 C ATOM 136 C LEU A 9 4.483 0.496 -10.420 1.00 0.00 C ATOM 137 O LEU A 9 3.812 -0.052 -11.298 1.00 0.00 O ATOM 138 CB LEU A 9 6.735 0.209 -9.395 1.00 0.00 C ATOM 139 CG LEU A 9 8.050 -0.419 -9.857 1.00 0.00 C ATOM 140 CD1 LEU A 9 8.964 -0.639 -8.654 1.00 0.00 C ATOM 141 CD2 LEU A 9 7.760 -1.763 -10.528 1.00 0.00 C ATOM 0 H LEU A 9 6.906 2.562 -10.116 1.00 0.00 H new ATOM 0 HA LEU A 9 6.318 0.247 -11.506 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.934 1.014 -8.687 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.131 -0.533 -8.872 1.00 0.00 H new ATOM 0 HG LEU A 9 8.541 0.247 -10.566 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.901 -1.087 -8.986 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.169 0.317 -8.173 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.475 -1.305 -7.943 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.696 -2.214 -10.859 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.269 -2.427 -9.816 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.108 -1.607 -11.388 1.00 0.00 H new ATOM 153 N HIS A 10 3.985 0.911 -9.271 1.00 0.00 N ATOM 154 CA HIS A 10 2.578 0.754 -8.947 1.00 0.00 C ATOM 155 C HIS A 10 2.123 1.889 -8.040 1.00 0.00 C ATOM 156 O HIS A 10 2.603 2.030 -6.915 1.00 0.00 O ATOM 157 CB HIS A 10 2.335 -0.586 -8.250 1.00 0.00 C ATOM 158 CG HIS A 10 0.872 -0.941 -8.337 1.00 0.00 C ATOM 159 ND1 HIS A 10 0.346 -2.068 -7.722 1.00 0.00 N ATOM 160 CD2 HIS A 10 -0.188 -0.329 -8.966 1.00 0.00 C ATOM 161 CE1 HIS A 10 -0.975 -2.096 -7.990 1.00 0.00 C ATOM 162 NE2 HIS A 10 -1.352 -1.060 -8.747 1.00 0.00 N ATOM 0 H HIS A 10 4.537 1.362 -8.542 1.00 0.00 H new ATOM 0 HA HIS A 10 2.006 0.779 -9.874 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.937 -1.365 -8.717 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.644 -0.526 -7.206 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.126 0.582 -9.543 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.648 -2.863 -7.636 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.290 -0.851 -9.090 1.00 0.00 H new ATOM 171 N HIS A 11 1.191 2.692 -8.540 1.00 0.00 N ATOM 172 CA HIS A 11 0.664 3.822 -7.779 1.00 0.00 C ATOM 173 C HIS A 11 0.412 3.432 -6.329 1.00 0.00 C ATOM 174 O HIS A 11 0.394 4.288 -5.446 1.00 0.00 O ATOM 175 CB HIS A 11 -0.633 4.327 -8.414 1.00 0.00 C ATOM 176 CG HIS A 11 -0.527 4.222 -9.909 1.00 0.00 C ATOM 177 ND1 HIS A 11 -1.592 3.818 -10.696 1.00 0.00 N ATOM 178 CD2 HIS A 11 0.516 4.450 -10.776 1.00 0.00 C ATOM 179 CE1 HIS A 11 -1.172 3.813 -11.974 1.00 0.00 C ATOM 180 NE2 HIS A 11 0.107 4.188 -12.078 1.00 0.00 N ATOM 0 H HIS A 11 0.784 2.583 -9.469 1.00 0.00 H new ATOM 0 HA HIS A 11 1.407 4.619 -7.798 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.479 3.741 -8.056 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.816 5.361 -8.123 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.503 4.782 -10.489 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.793 3.539 -12.814 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.663 4.265 -12.930 1.00 0.00 H new ATOM 189 N LEU A 12 0.242 2.137 -6.087 1.00 0.00 N ATOM 190 CA LEU A 12 0.023 1.651 -4.731 1.00 0.00 C ATOM 191 C LEU A 12 1.144 2.171 -3.838 1.00 0.00 C ATOM 192 O LEU A 12 0.917 2.584 -2.698 1.00 0.00 O ATOM 193 CB LEU A 12 -0.002 0.120 -4.714 1.00 0.00 C ATOM 194 CG LEU A 12 -0.952 -0.369 -3.618 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.453 -1.772 -3.962 1.00 0.00 C ATOM 196 CD2 LEU A 12 -0.206 -0.407 -2.285 1.00 0.00 C ATOM 0 H LEU A 12 0.251 1.412 -6.804 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.938 2.010 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.325 -0.259 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.001 -0.268 -4.538 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.802 0.309 -3.543 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.129 -2.119 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.982 -1.746 -4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.605 -2.453 -4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.879 -0.755 -1.501 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.643 -1.086 -2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.151 0.593 -2.039 1.00 0.00 H new ATOM 208 N ALA A 13 2.343 2.180 -4.403 1.00 0.00 N ATOM 209 CA ALA A 13 3.541 2.680 -3.728 1.00 0.00 C ATOM 210 C ALA A 13 3.830 1.961 -2.417 1.00 0.00 C ATOM 211 O ALA A 13 4.923 1.442 -2.215 1.00 0.00 O ATOM 212 CB ALA A 13 3.400 4.185 -3.463 1.00 0.00 C ATOM 0 H ALA A 13 2.517 1.839 -5.349 1.00 0.00 H new ATOM 0 HA ALA A 13 4.381 2.486 -4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.295 4.551 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.274 4.711 -4.409 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.530 4.363 -2.831 1.00 0.00 H new ATOM 218 N HIS A 14 2.857 1.955 -1.527 1.00 0.00 N ATOM 219 CA HIS A 14 3.023 1.328 -0.219 1.00 0.00 C ATOM 220 C HIS A 14 3.604 -0.071 -0.336 1.00 0.00 C ATOM 221 O HIS A 14 4.401 -0.486 0.501 1.00 0.00 O ATOM 222 CB HIS A 14 1.688 1.279 0.522 1.00 0.00 C ATOM 223 CG HIS A 14 1.724 2.285 1.641 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.690 1.912 2.976 1.00 0.00 N ATOM 225 CD2 HIS A 14 1.831 3.655 1.637 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.778 3.036 3.714 1.00 0.00 C ATOM 227 NE2 HIS A 14 1.867 4.127 2.946 1.00 0.00 N ATOM 0 H HIS A 14 1.941 2.376 -1.681 1.00 0.00 H new ATOM 0 HA HIS A 14 3.727 1.937 0.348 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.868 1.501 -0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.511 0.279 0.918 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.880 4.272 0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.777 3.054 4.794 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.945 5.097 3.253 1.00 0.00 H new ATOM 236 N LEU A 15 3.218 -0.789 -1.373 1.00 0.00 N ATOM 237 CA LEU A 15 3.732 -2.141 -1.573 1.00 0.00 C ATOM 238 C LEU A 15 5.121 -2.071 -2.173 1.00 0.00 C ATOM 239 O LEU A 15 5.921 -2.995 -2.025 1.00 0.00 O ATOM 240 CB LEU A 15 2.806 -2.949 -2.486 1.00 0.00 C ATOM 241 CG LEU A 15 1.632 -3.509 -1.674 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.653 -4.211 -2.616 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.150 -4.524 -0.648 1.00 0.00 C ATOM 0 H LEU A 15 2.560 -0.470 -2.084 1.00 0.00 H new ATOM 0 HA LEU A 15 3.777 -2.643 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.433 -2.317 -3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.360 -3.765 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 15 1.130 -2.690 -1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.183 -4.610 -2.041 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.280 -3.497 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.163 -5.027 -3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.313 -4.920 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.653 -5.341 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.853 -4.034 0.025 1.00 0.00 H new ATOM 255 N ALA A 16 5.417 -0.956 -2.816 1.00 0.00 N ATOM 256 CA ALA A 16 6.730 -0.762 -3.400 1.00 0.00 C ATOM 257 C ALA A 16 7.647 -0.170 -2.346 1.00 0.00 C ATOM 258 O ALA A 16 8.840 -0.453 -2.315 1.00 0.00 O ATOM 259 CB ALA A 16 6.645 0.171 -4.613 1.00 0.00 C ATOM 0 H ALA A 16 4.771 -0.177 -2.946 1.00 0.00 H new ATOM 0 HA ALA A 16 7.125 -1.720 -3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.639 0.306 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.985 -0.266 -5.363 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.250 1.138 -4.301 1.00 0.00 H new ATOM 265 N LEU A 17 7.058 0.643 -1.474 1.00 0.00 N ATOM 266 CA LEU A 17 7.792 1.289 -0.388 1.00 0.00 C ATOM 267 C LEU A 17 8.797 0.321 0.197 1.00 0.00 C ATOM 268 O LEU A 17 9.956 0.664 0.423 1.00 0.00 O ATOM 269 CB LEU A 17 6.798 1.788 0.680 1.00 0.00 C ATOM 270 CG LEU A 17 6.951 1.033 2.013 1.00 0.00 C ATOM 271 CD1 LEU A 17 8.218 1.493 2.740 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.732 1.327 2.891 1.00 0.00 C ATOM 0 H LEU A 17 6.064 0.872 -1.499 1.00 0.00 H new ATOM 0 HA LEU A 17 8.340 2.150 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.952 2.854 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.780 1.668 0.311 1.00 0.00 H new ATOM 0 HG LEU A 17 7.025 -0.036 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.314 0.951 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.089 1.293 2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.154 2.562 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.830 0.797 3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.669 2.399 3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.828 0.995 2.381 1.00 0.00 H new ATOM 284 N HIS A 18 8.345 -0.893 0.413 1.00 0.00 N ATOM 285 CA HIS A 18 9.215 -1.931 0.951 1.00 0.00 C ATOM 286 C HIS A 18 10.314 -2.215 -0.035 1.00 0.00 C ATOM 287 O HIS A 18 11.502 -2.081 0.263 1.00 0.00 O ATOM 288 CB HIS A 18 8.445 -3.223 1.193 1.00 0.00 C ATOM 289 CG HIS A 18 7.123 -2.912 1.818 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.914 -2.945 3.188 1.00 0.00 N ATOM 291 CD2 HIS A 18 5.933 -2.539 1.261 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.632 -2.594 3.407 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.988 -2.335 2.262 1.00 0.00 N ATOM 0 H HIS A 18 7.387 -1.192 0.228 1.00 0.00 H new ATOM 0 HA HIS A 18 9.621 -1.576 1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.298 -3.752 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.019 -3.884 1.843 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.753 -2.420 0.203 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.179 -2.529 4.385 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.015 -2.050 2.148 1.00 0.00 H new ATOM 302 N LEU A 19 9.897 -2.595 -1.224 1.00 0.00 N ATOM 303 CA LEU A 19 10.839 -2.887 -2.288 1.00 0.00 C ATOM 304 C LEU A 19 11.794 -1.710 -2.422 1.00 0.00 C ATOM 305 O LEU A 19 12.979 -1.868 -2.725 1.00 0.00 O ATOM 306 CB LEU A 19 10.067 -3.120 -3.593 1.00 0.00 C ATOM 307 CG LEU A 19 10.938 -2.776 -4.812 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.505 -3.635 -6.003 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.772 -1.295 -5.176 1.00 0.00 C ATOM 0 H LEU A 19 8.916 -2.709 -1.479 1.00 0.00 H new ATOM 0 HA LEU A 19 11.413 -3.786 -2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.747 -4.161 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.165 -2.509 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 19 11.982 -2.973 -4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.121 -3.393 -6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.626 -4.689 -5.754 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.459 -3.435 -6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.393 -1.061 -6.041 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.728 -1.094 -5.414 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.077 -0.676 -4.332 1.00 0.00 H new ATOM 321 N ALA A 20 11.260 -0.533 -2.155 1.00 0.00 N ATOM 322 CA ALA A 20 12.049 0.689 -2.215 1.00 0.00 C ATOM 323 C ALA A 20 12.954 0.749 -1.004 1.00 0.00 C ATOM 324 O ALA A 20 14.164 0.948 -1.121 1.00 0.00 O ATOM 325 CB ALA A 20 11.132 1.919 -2.252 1.00 0.00 C ATOM 0 H ALA A 20 10.284 -0.394 -1.894 1.00 0.00 H new ATOM 0 HA ALA A 20 12.651 0.687 -3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.738 2.824 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.491 1.868 -3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.515 1.940 -1.354 1.00 0.00 H new ATOM 331 N LEU A 21 12.357 0.548 0.156 1.00 0.00 N ATOM 332 CA LEU A 21 13.107 0.550 1.398 1.00 0.00 C ATOM 333 C LEU A 21 14.228 -0.462 1.299 1.00 0.00 C ATOM 334 O LEU A 21 15.356 -0.197 1.707 1.00 0.00 O ATOM 335 CB LEU A 21 12.190 0.207 2.577 1.00 0.00 C ATOM 336 CG LEU A 21 12.857 0.624 3.896 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.794 1.150 4.862 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.557 -0.586 4.526 1.00 0.00 C ATOM 0 H LEU A 21 11.357 0.382 0.264 1.00 0.00 H new ATOM 0 HA LEU A 21 13.523 1.543 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.233 0.718 2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.981 -0.863 2.587 1.00 0.00 H new ATOM 0 HG LEU A 21 13.590 1.405 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.268 1.446 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.295 2.012 4.419 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.061 0.367 5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.029 -0.287 5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.824 -1.368 4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.316 -0.964 3.841 1.00 0.00 H new ATOM 350 N ALA A 22 13.913 -1.614 0.733 1.00 0.00 N ATOM 351 CA ALA A 22 14.910 -2.661 0.560 1.00 0.00 C ATOM 352 C ALA A 22 16.111 -2.102 -0.183 1.00 0.00 C ATOM 353 O ALA A 22 17.260 -2.304 0.215 1.00 0.00 O ATOM 354 CB ALA A 22 14.318 -3.839 -0.220 1.00 0.00 C ATOM 0 H ALA A 22 12.983 -1.849 0.387 1.00 0.00 H new ATOM 0 HA ALA A 22 15.223 -3.016 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.076 -4.613 -0.341 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.467 -4.246 0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.989 -3.497 -1.201 1.00 0.00 H new ATOM 360 N LEU A 23 15.833 -1.383 -1.256 1.00 0.00 N ATOM 361 CA LEU A 23 16.893 -0.774 -2.054 1.00 0.00 C ATOM 362 C LEU A 23 17.481 0.417 -1.312 1.00 0.00 C ATOM 363 O LEU A 23 18.694 0.527 -1.133 1.00 0.00 O ATOM 364 CB LEU A 23 16.338 -0.312 -3.404 1.00 0.00 C ATOM 365 CG LEU A 23 15.874 -1.527 -4.212 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.978 -1.053 -5.356 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.095 -2.263 -4.785 1.00 0.00 C ATOM 0 H LEU A 23 14.888 -1.205 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 23 17.673 -1.516 -2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.506 0.375 -3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.104 0.233 -3.956 1.00 0.00 H new ATOM 0 HG LEU A 23 15.318 -2.206 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.643 -1.913 -5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.112 -0.531 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.539 -0.376 -6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.762 -3.127 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.654 -1.589 -5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.736 -2.595 -3.968 1.00 0.00 H new ATOM 379 N LYS A 24 16.601 1.304 -0.888 1.00 0.00 N ATOM 380 CA LYS A 24 17.006 2.507 -0.161 1.00 0.00 C ATOM 381 C LYS A 24 17.771 2.143 1.108 1.00 0.00 C ATOM 382 O LYS A 24 18.683 2.862 1.521 1.00 0.00 O ATOM 383 CB LYS A 24 15.763 3.337 0.187 1.00 0.00 C ATOM 384 CG LYS A 24 16.103 4.411 1.231 1.00 0.00 C ATOM 385 CD LYS A 24 15.852 3.852 2.639 1.00 0.00 C ATOM 386 CE LYS A 24 16.824 4.475 3.650 1.00 0.00 C ATOM 387 NZ LYS A 24 18.153 4.705 3.020 1.00 0.00 N ATOM 0 H LYS A 24 15.595 1.219 -1.032 1.00 0.00 H new ATOM 0 HA LYS A 24 17.668 3.095 -0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.371 3.809 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.979 2.684 0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.145 4.716 1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.493 5.299 1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.825 4.058 2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.971 2.769 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.421 5.419 4.018 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.932 3.817 4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.874 4.815 3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.397 3.893 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.118 5.568 2.440 1.00 0.00 H new ATOM 401 N LYS A 25 17.388 1.037 1.716 1.00 0.00 N ATOM 402 CA LYS A 25 18.026 0.569 2.940 1.00 0.00 C ATOM 403 C LYS A 25 18.632 -0.817 2.702 1.00 0.00 C ATOM 404 O LYS A 25 19.492 -0.981 1.830 1.00 0.00 O ATOM 405 CB LYS A 25 16.990 0.513 4.072 1.00 0.00 C ATOM 406 CG LYS A 25 17.691 0.275 5.414 1.00 0.00 C ATOM 407 CD LYS A 25 16.708 -0.358 6.409 1.00 0.00 C ATOM 408 CE LYS A 25 17.476 -0.995 7.574 1.00 0.00 C ATOM 409 NZ LYS A 25 17.257 -2.466 7.567 1.00 0.00 N ATOM 0 H LYS A 25 16.632 0.439 1.382 1.00 0.00 H new ATOM 0 HA LYS A 25 18.821 1.257 3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.427 1.446 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.273 -0.285 3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.552 -0.378 5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.067 1.218 5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.022 0.400 6.787 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.104 -1.113 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.540 -0.775 7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.140 -0.571 8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.618 -2.875 8.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.240 -2.665 7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.760 -2.888 6.761 1.00 0.00 H new ATOM 423 N ALA A 26 18.178 -1.805 3.477 1.00 0.00 N ATOM 424 CA ALA A 26 18.669 -3.180 3.356 1.00 0.00 C ATOM 425 C ALA A 26 18.169 -4.004 4.537 1.00 0.00 C ATOM 426 O ALA A 26 18.273 -3.523 5.646 1.00 0.00 O ATOM 427 CB ALA A 26 20.200 -3.207 3.332 1.00 0.00 C ATOM 428 OXT ALA A 26 17.689 -5.099 4.317 1.00 0.00 O ATOM 0 H ALA A 26 17.468 -1.677 4.198 1.00 0.00 H new ATOM 0 HA ALA A 26 18.296 -3.602 2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 26 20.544 -4.237 3.242 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.561 -2.628 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 26 20.586 -2.775 4.255 1.00 0.00 H new TER 434 ALA A 26