USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 Set 1.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -160:sc= -0.635 (180deg=-1.03) USER MOD Single : A 1 ARG N :NH3+ 153:sc= 0 (180deg=-0.0645) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.7! C(o=-12!,f=-21!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -17.831 -9.564 1.699 1.00 0.00 N ATOM 2 CA ARG A 1 -16.479 -9.527 2.230 1.00 0.00 C ATOM 3 C ARG A 1 -15.752 -8.271 1.743 1.00 0.00 C ATOM 4 O ARG A 1 -14.917 -8.342 0.844 1.00 0.00 O ATOM 5 CB ARG A 1 -15.684 -10.764 1.804 1.00 0.00 C ATOM 6 CG ARG A 1 -15.596 -11.778 2.947 1.00 0.00 C ATOM 7 CD ARG A 1 -16.189 -13.125 2.531 1.00 0.00 C ATOM 8 NE ARG A 1 -16.786 -13.799 3.706 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.033 -13.585 4.141 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.826 -12.714 3.503 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.490 -14.243 5.216 1.00 0.00 N ATOM 0 H1 ARG A 1 -18.150 -10.551 1.630 1.00 0.00 H new ATOM 0 H2 ARG A 1 -18.467 -9.038 2.332 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.845 -9.129 0.755 1.00 0.00 H new ATOM 0 HA ARG A 1 -16.551 -9.512 3.318 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.159 -11.226 0.939 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -14.681 -10.468 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.555 -11.910 3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -16.128 -11.396 3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -16.947 -12.976 1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -15.413 -13.755 2.095 1.00 0.00 H new ATOM 0 HE ARG A 1 -16.210 -14.469 4.216 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.479 -12.213 2.685 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.777 -12.552 3.835 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -17.887 -14.907 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.441 -14.080 5.548 1.00 0.00 H new ATOM 22 N GLY A 2 -16.095 -7.151 2.363 1.00 0.00 N ATOM 23 CA GLY A 2 -15.486 -5.882 2.004 1.00 0.00 C ATOM 24 C GLY A 2 -15.372 -4.964 3.223 1.00 0.00 C ATOM 25 O GLY A 2 -15.915 -5.267 4.284 1.00 0.00 O ATOM 0 H GLY A 2 -16.786 -7.096 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -14.496 -6.056 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -16.081 -5.395 1.232 1.00 0.00 H new ATOM 29 N LEU A 3 -14.661 -3.863 3.031 1.00 0.00 N ATOM 30 CA LEU A 3 -14.468 -2.900 4.102 1.00 0.00 C ATOM 31 C LEU A 3 -15.242 -1.620 3.777 1.00 0.00 C ATOM 32 O LEU A 3 -16.032 -1.590 2.834 1.00 0.00 O ATOM 33 CB LEU A 3 -12.978 -2.670 4.355 1.00 0.00 C ATOM 34 CG LEU A 3 -12.345 -3.519 5.459 1.00 0.00 C ATOM 35 CD1 LEU A 3 -12.375 -5.004 5.095 1.00 0.00 C ATOM 36 CD2 LEU A 3 -10.930 -3.036 5.780 1.00 0.00 C ATOM 0 H LEU A 3 -14.211 -3.616 2.149 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.870 -3.287 5.038 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.439 -2.857 3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.830 -1.619 4.603 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.939 -3.398 6.365 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.919 -5.584 5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.408 -5.324 4.958 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.820 -5.163 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.504 -3.657 6.568 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.310 -3.107 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.967 -1.999 6.115 1.00 0.00 H new ATOM 47 N ARG A 4 -14.986 -0.594 4.575 1.00 0.00 N ATOM 48 CA ARG A 4 -15.649 0.686 4.383 1.00 0.00 C ATOM 49 C ARG A 4 -14.869 1.543 3.386 1.00 0.00 C ATOM 50 O ARG A 4 -15.179 1.557 2.195 1.00 0.00 O ATOM 51 CB ARG A 4 -15.776 1.443 5.705 1.00 0.00 C ATOM 52 CG ARG A 4 -16.938 0.899 6.540 1.00 0.00 C ATOM 53 CD ARG A 4 -17.117 1.710 7.825 1.00 0.00 C ATOM 54 NE ARG A 4 -18.181 2.722 7.640 1.00 0.00 N ATOM 55 CZ ARG A 4 -19.482 2.431 7.515 1.00 0.00 C ATOM 56 NH1 ARG A 4 -19.890 1.156 7.554 1.00 0.00 N ATOM 57 NH2 ARG A 4 -20.376 3.416 7.351 1.00 0.00 N ATOM 0 H ARG A 4 -14.330 -0.622 5.355 1.00 0.00 H new ATOM 0 HA ARG A 4 -16.647 0.487 3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -14.847 1.356 6.268 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.931 2.504 5.507 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -17.857 0.931 5.955 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -16.754 -0.146 6.788 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -17.374 1.047 8.651 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -16.180 2.200 8.089 1.00 0.00 H new ATOM 0 HE ARG A 4 -17.906 3.704 7.606 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.210 0.406 7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -20.881 0.935 7.459 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -20.065 4.387 7.321 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -21.367 3.195 7.256 1.00 0.00 H new ATOM 68 N ARG A 5 -13.868 2.238 3.907 1.00 0.00 N ATOM 69 CA ARG A 5 -13.040 3.098 3.077 1.00 0.00 C ATOM 70 C ARG A 5 -11.986 3.804 3.931 1.00 0.00 C ATOM 71 O ARG A 5 -10.868 4.041 3.476 1.00 0.00 O ATOM 72 CB ARG A 5 -13.887 4.145 2.353 1.00 0.00 C ATOM 73 CG ARG A 5 -14.171 3.718 0.911 1.00 0.00 C ATOM 74 CD ARG A 5 -13.880 4.860 -0.068 1.00 0.00 C ATOM 75 NE ARG A 5 -15.010 5.020 -1.009 1.00 0.00 N ATOM 76 CZ ARG A 5 -15.125 6.033 -1.878 1.00 0.00 C ATOM 77 NH1 ARG A 5 -14.180 6.982 -1.929 1.00 0.00 N ATOM 78 NH2 ARG A 5 -16.185 6.097 -2.695 1.00 0.00 N ATOM 0 H ARG A 5 -13.611 2.223 4.894 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.548 2.470 2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.827 4.289 2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.368 5.104 2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.559 2.852 0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.213 3.411 0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.719 5.788 0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.963 4.652 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.747 4.315 -0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.374 6.933 -1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.267 7.753 -2.591 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.904 5.375 -2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.273 6.868 -3.357 1.00 0.00 H new ATOM 89 N LEU A 6 -12.380 4.123 5.156 1.00 0.00 N ATOM 90 CA LEU A 6 -11.483 4.799 6.077 1.00 0.00 C ATOM 91 C LEU A 6 -10.471 3.793 6.629 1.00 0.00 C ATOM 92 O LEU A 6 -9.263 4.003 6.531 1.00 0.00 O ATOM 93 CB LEU A 6 -12.277 5.529 7.161 1.00 0.00 C ATOM 94 CG LEU A 6 -13.160 6.684 6.682 1.00 0.00 C ATOM 95 CD1 LEU A 6 -14.352 6.889 7.619 1.00 0.00 C ATOM 96 CD2 LEU A 6 -12.340 7.965 6.510 1.00 0.00 C ATOM 0 H LEU A 6 -13.308 3.926 5.531 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.915 5.570 5.557 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.909 4.803 7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.575 5.916 7.899 1.00 0.00 H new ATOM 0 HG LEU A 6 -13.562 6.423 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -14.963 7.715 7.255 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.952 5.980 7.648 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.991 7.118 8.622 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.991 8.770 6.169 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.891 8.241 7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.554 7.798 5.774 1.00 0.00 H new ATOM 107 N GLY A 7 -11.003 2.719 7.196 1.00 0.00 N ATOM 108 CA GLY A 7 -10.162 1.679 7.765 1.00 0.00 C ATOM 109 C GLY A 7 -8.906 1.466 6.918 1.00 0.00 C ATOM 110 O GLY A 7 -7.903 2.153 7.105 1.00 0.00 O ATOM 0 H GLY A 7 -12.005 2.547 7.273 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.878 1.952 8.781 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.724 0.747 7.830 1.00 0.00 H new ATOM 114 N ARG A 8 -9.003 0.512 6.004 1.00 0.00 N ATOM 115 CA ARG A 8 -7.887 0.201 5.127 1.00 0.00 C ATOM 116 C ARG A 8 -8.377 0.001 3.691 1.00 0.00 C ATOM 117 O ARG A 8 -8.541 -1.130 3.240 1.00 0.00 O ATOM 118 CB ARG A 8 -7.160 -1.064 5.589 1.00 0.00 C ATOM 119 CG ARG A 8 -6.024 -1.426 4.630 1.00 0.00 C ATOM 120 CD ARG A 8 -5.574 -2.874 4.834 1.00 0.00 C ATOM 121 NE ARG A 8 -6.753 -3.767 4.884 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.469 -4.128 3.812 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.132 -3.673 2.597 1.00 0.00 N ATOM 124 NH2 ARG A 8 -8.523 -4.943 3.953 1.00 0.00 N ATOM 0 H ARG A 8 -9.837 -0.056 5.852 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.194 1.041 5.164 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.760 -0.912 6.591 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.867 -1.892 5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.354 -1.286 3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.181 -0.754 4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.913 -3.176 4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.003 -2.959 5.759 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.038 -4.131 5.793 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.330 -3.052 2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.677 -3.948 1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.780 -5.289 4.877 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.068 -5.218 3.136 1.00 0.00 H new ATOM 135 N LYS A 9 -8.598 1.119 3.016 1.00 0.00 N ATOM 136 CA LYS A 9 -9.069 1.081 1.641 1.00 0.00 C ATOM 137 C LYS A 9 -8.150 1.939 0.770 1.00 0.00 C ATOM 138 O LYS A 9 -7.786 1.540 -0.335 1.00 0.00 O ATOM 139 CB LYS A 9 -10.542 1.490 1.567 1.00 0.00 C ATOM 140 CG LYS A 9 -11.072 1.374 0.136 1.00 0.00 C ATOM 141 CD LYS A 9 -12.150 0.293 0.037 1.00 0.00 C ATOM 142 CE LYS A 9 -12.070 -0.439 -1.304 1.00 0.00 C ATOM 143 NZ LYS A 9 -13.256 -1.305 -1.493 1.00 0.00 N ATOM 0 H LYS A 9 -8.460 2.056 3.394 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.024 0.064 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.133 0.857 2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.657 2.515 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.482 2.332 -0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.252 1.138 -0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.031 -0.420 0.853 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.135 0.745 0.150 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.007 0.284 -2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.162 -1.041 -1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.186 -1.795 -2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.299 -2.007 -0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.117 -0.722 -1.477 1.00 0.00 H new ATOM 153 N ILE A 10 -7.800 3.103 1.300 1.00 0.00 N ATOM 154 CA ILE A 10 -6.929 4.020 0.583 1.00 0.00 C ATOM 155 C ILE A 10 -5.744 3.244 0.005 1.00 0.00 C ATOM 156 O ILE A 10 -5.451 3.347 -1.184 1.00 0.00 O ATOM 157 CB ILE A 10 -6.522 5.186 1.485 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.752 5.893 2.058 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.596 6.154 0.746 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.379 6.745 3.273 1.00 0.00 C ATOM 0 H ILE A 10 -8.104 3.432 2.217 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.456 4.468 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.961 4.785 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.203 6.524 1.292 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.500 5.154 2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.322 6.974 1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.696 5.627 0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.110 6.552 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.271 7.236 3.661 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.951 6.108 4.047 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.649 7.499 2.978 1.00 0.00 H new ATOM 171 N ALA A 11 -5.094 2.485 0.875 1.00 0.00 N ATOM 172 CA ALA A 11 -3.947 1.693 0.466 1.00 0.00 C ATOM 173 C ALA A 11 -3.631 0.662 1.552 1.00 0.00 C ATOM 174 O ALA A 11 -4.274 0.644 2.601 1.00 0.00 O ATOM 175 CB ALA A 11 -2.762 2.618 0.179 1.00 0.00 C ATOM 0 H ALA A 11 -5.340 2.402 1.861 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.166 1.149 -0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.902 2.023 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.027 3.311 -0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.512 3.179 1.079 1.00 0.00 H new ATOM 181 N HIS A 12 -2.642 -0.171 1.263 1.00 0.00 N ATOM 182 CA HIS A 12 -2.234 -1.201 2.202 1.00 0.00 C ATOM 183 C HIS A 12 -0.727 -1.440 2.079 1.00 0.00 C ATOM 184 O HIS A 12 -0.030 -1.571 3.084 1.00 0.00 O ATOM 185 CB HIS A 12 -3.053 -2.477 2.001 1.00 0.00 C ATOM 186 CG HIS A 12 -2.406 -3.486 1.084 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.103 -3.360 0.631 1.00 0.00 N ATOM 188 CD2 HIS A 12 -2.891 -4.641 0.543 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.829 -4.395 -0.149 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.938 -5.188 -0.202 1.00 0.00 N ATOM 0 H HIS A 12 -2.112 -0.153 0.392 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.433 -0.867 3.220 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.225 -2.942 2.972 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.030 -2.209 1.598 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.882 -5.042 0.695 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.108 -4.579 -0.654 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.021 -6.058 -0.728 1.00 0.00 H new ATOM 197 N GLY A 13 -0.268 -1.489 0.836 1.00 0.00 N ATOM 198 CA GLY A 13 1.143 -1.710 0.568 1.00 0.00 C ATOM 199 C GLY A 13 1.940 -0.413 0.724 1.00 0.00 C ATOM 200 O GLY A 13 3.163 -0.444 0.845 1.00 0.00 O ATOM 0 H GLY A 13 -0.848 -1.379 0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.533 -2.465 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.268 -2.099 -0.442 1.00 0.00 H new ATOM 204 N VAL A 14 1.213 0.695 0.713 1.00 0.00 N ATOM 205 CA VAL A 14 1.836 1.999 0.851 1.00 0.00 C ATOM 206 C VAL A 14 2.448 2.122 2.249 1.00 0.00 C ATOM 207 O VAL A 14 3.463 2.795 2.429 1.00 0.00 O ATOM 208 CB VAL A 14 0.820 3.101 0.544 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.064 3.384 1.759 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.520 4.375 0.065 1.00 0.00 C ATOM 0 H VAL A 14 0.198 0.716 0.611 1.00 0.00 H new ATOM 0 HA VAL A 14 2.646 2.113 0.130 1.00 0.00 H new ATOM 0 HB VAL A 14 0.177 2.749 -0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.777 4.171 1.515 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.604 2.478 2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.558 3.705 2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.775 5.142 -0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.198 4.731 0.841 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.086 4.160 -0.841 1.00 0.00 H new ATOM 220 N LYS A 15 1.804 1.464 3.202 1.00 0.00 N ATOM 221 CA LYS A 15 2.270 1.492 4.576 1.00 0.00 C ATOM 222 C LYS A 15 3.671 0.881 4.647 1.00 0.00 C ATOM 223 O LYS A 15 4.441 1.187 5.558 1.00 0.00 O ATOM 224 CB LYS A 15 1.256 0.813 5.501 1.00 0.00 C ATOM 225 CG LYS A 15 1.850 0.585 6.892 1.00 0.00 C ATOM 226 CD LYS A 15 0.851 -0.131 7.803 1.00 0.00 C ATOM 227 CE LYS A 15 1.465 -0.414 9.175 1.00 0.00 C ATOM 228 NZ LYS A 15 1.707 -1.864 9.347 1.00 0.00 N ATOM 0 H LYS A 15 0.963 0.908 3.048 1.00 0.00 H new ATOM 0 HA LYS A 15 2.351 2.520 4.929 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.361 1.430 5.581 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.949 -0.141 5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.762 -0.007 6.810 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.130 1.542 7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.043 0.481 7.920 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.538 -1.067 7.341 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.403 0.132 9.280 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.798 -0.055 9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.124 -2.038 10.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.806 -2.378 9.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.361 -2.197 8.610 1.00 0.00 H new ATOM 238 N LYS A 16 3.962 0.030 3.675 1.00 0.00 N ATOM 239 CA LYS A 16 5.256 -0.626 3.616 1.00 0.00 C ATOM 240 C LYS A 16 6.071 -0.035 2.463 1.00 0.00 C ATOM 241 O LYS A 16 7.274 0.181 2.596 1.00 0.00 O ATOM 242 CB LYS A 16 5.085 -2.144 3.531 1.00 0.00 C ATOM 243 CG LYS A 16 3.659 -2.513 3.120 1.00 0.00 C ATOM 244 CD LYS A 16 2.652 -2.096 4.194 1.00 0.00 C ATOM 245 CE LYS A 16 1.801 -3.286 4.638 1.00 0.00 C ATOM 246 NZ LYS A 16 1.163 -3.008 5.945 1.00 0.00 N ATOM 0 H LYS A 16 3.323 -0.221 2.921 1.00 0.00 H new ATOM 0 HA LYS A 16 5.817 -0.442 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.792 -2.553 2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.317 -2.594 4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.412 -2.027 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.592 -3.588 2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.181 -1.682 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.007 -1.307 3.806 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.036 -3.493 3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.423 -4.178 4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.880 -3.904 6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.838 -2.512 6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.323 -2.412 5.801 1.00 0.00 H new ATOM 256 N TYR A 17 5.381 0.211 1.359 1.00 0.00 N ATOM 257 CA TYR A 17 6.025 0.773 0.184 1.00 0.00 C ATOM 258 C TYR A 17 6.167 2.291 0.312 1.00 0.00 C ATOM 259 O TYR A 17 7.226 2.846 0.020 1.00 0.00 O ATOM 260 CB TYR A 17 5.103 0.456 -0.996 1.00 0.00 C ATOM 261 CG TYR A 17 5.370 -0.903 -1.646 1.00 0.00 C ATOM 262 CD1 TYR A 17 5.691 -1.992 -0.863 1.00 0.00 C ATOM 263 CD2 TYR A 17 5.291 -1.037 -3.018 1.00 0.00 C ATOM 264 CE1 TYR A 17 5.943 -3.271 -1.476 1.00 0.00 C ATOM 265 CE2 TYR A 17 5.543 -2.316 -3.631 1.00 0.00 C ATOM 266 CZ TYR A 17 5.858 -3.368 -2.830 1.00 0.00 C ATOM 267 OH TYR A 17 6.095 -4.576 -3.409 1.00 0.00 O ATOM 0 H TYR A 17 4.382 0.031 1.253 1.00 0.00 H new ATOM 0 HA TYR A 17 7.024 0.355 0.057 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.068 0.487 -0.654 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.213 1.236 -1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.753 -1.886 0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.041 -0.184 -3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.193 -4.132 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.483 -2.436 -4.703 1.00 0.00 H new ATOM 0 HH TYR A 17 5.998 -4.498 -4.381 1.00 0.00 H new ATOM 276 N GLY A 18 5.086 2.922 0.744 1.00 0.00 N ATOM 277 CA GLY A 18 5.076 4.364 0.913 1.00 0.00 C ATOM 278 C GLY A 18 6.331 4.837 1.650 1.00 0.00 C ATOM 279 O GLY A 18 6.998 5.773 1.209 1.00 0.00 O ATOM 0 H GLY A 18 4.209 2.459 0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.018 4.848 -0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.188 4.663 1.470 1.00 0.00 H new ATOM 283 N PRO A 19 6.619 4.155 2.790 1.00 0.00 N ATOM 284 CA PRO A 19 7.782 4.497 3.592 1.00 0.00 C ATOM 285 C PRO A 19 9.070 4.003 2.929 1.00 0.00 C ATOM 286 O PRO A 19 10.086 4.697 2.948 1.00 0.00 O ATOM 287 CB PRO A 19 7.528 3.854 4.946 1.00 0.00 C ATOM 288 CG PRO A 19 6.464 2.793 4.711 1.00 0.00 C ATOM 289 CD PRO A 19 5.850 3.043 3.343 1.00 0.00 C ATOM 0 HA PRO A 19 7.920 5.573 3.695 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.440 3.411 5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.189 4.593 5.672 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.903 1.796 4.756 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.700 2.840 5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.921 2.159 2.710 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.792 3.294 3.423 1.00 0.00 H new ATOM 294 N THR A 20 8.985 2.811 2.359 1.00 0.00 N ATOM 295 CA THR A 20 10.131 2.219 1.691 1.00 0.00 C ATOM 296 C THR A 20 9.916 2.199 0.176 1.00 0.00 C ATOM 297 O THR A 20 10.049 1.155 -0.461 1.00 0.00 O ATOM 298 CB THR A 20 10.360 0.828 2.289 1.00 0.00 C ATOM 299 OG1 THR A 20 11.721 0.539 1.983 1.00 0.00 O ATOM 300 CG2 THR A 20 9.574 -0.261 1.556 1.00 0.00 C ATOM 0 H THR A 20 8.141 2.239 2.346 1.00 0.00 H new ATOM 0 HA THR A 20 11.031 2.812 1.852 1.00 0.00 H new ATOM 0 HB THR A 20 10.076 0.834 3.341 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.955 -0.345 2.336 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.772 -1.227 2.020 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.508 -0.042 1.615 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.881 -0.291 0.511 1.00 0.00 H new ATOM 308 N VAL A 21 9.587 3.368 -0.357 1.00 0.00 N ATOM 309 CA VAL A 21 9.351 3.500 -1.784 1.00 0.00 C ATOM 310 C VAL A 21 10.644 3.191 -2.541 1.00 0.00 C ATOM 311 O VAL A 21 10.689 3.285 -3.767 1.00 0.00 O ATOM 312 CB VAL A 21 8.794 4.890 -2.097 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.267 4.905 -1.985 1.00 0.00 C ATOM 314 CG2 VAL A 21 9.419 5.950 -1.189 1.00 0.00 C ATOM 0 H VAL A 21 9.479 4.232 0.175 1.00 0.00 H new ATOM 0 HA VAL A 21 8.600 2.782 -2.114 1.00 0.00 H new ATOM 0 HB VAL A 21 9.059 5.133 -3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.895 5.904 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.843 4.191 -2.691 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.974 4.631 -0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.005 6.928 -1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.199 5.713 -0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.499 5.966 -1.338 1.00 0.00 H new ATOM 324 N LEU A 22 11.665 2.829 -1.778 1.00 0.00 N ATOM 325 CA LEU A 22 12.956 2.506 -2.362 1.00 0.00 C ATOM 326 C LEU A 22 12.860 1.165 -3.093 1.00 0.00 C ATOM 327 O LEU A 22 12.059 0.308 -2.724 1.00 0.00 O ATOM 328 CB LEU A 22 14.052 2.547 -1.293 1.00 0.00 C ATOM 329 CG LEU A 22 14.678 3.917 -1.026 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.730 4.254 -2.085 1.00 0.00 C ATOM 331 CD2 LEU A 22 13.603 5.000 -0.922 1.00 0.00 C ATOM 0 H LEU A 22 11.625 2.752 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 22 13.237 3.254 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.635 2.172 -0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 22 14.844 1.859 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 22 15.189 3.878 -0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.160 5.233 -1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 22 16.517 3.501 -2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.263 4.269 -3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.075 5.964 -0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.043 5.048 -1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.924 4.761 -0.104 1.00 0.00 H new ATOM 342 N ARG A 23 13.690 1.027 -4.117 1.00 0.00 N ATOM 343 CA ARG A 23 13.707 -0.196 -4.904 1.00 0.00 C ATOM 344 C ARG A 23 12.282 -0.608 -5.277 1.00 0.00 C ATOM 345 O ARG A 23 12.027 -1.774 -5.574 1.00 0.00 O ATOM 346 CB ARG A 23 14.376 -1.337 -4.134 1.00 0.00 C ATOM 347 CG ARG A 23 15.895 -1.307 -4.317 1.00 0.00 C ATOM 348 CD ARG A 23 16.319 -2.158 -5.516 1.00 0.00 C ATOM 349 NE ARG A 23 17.587 -2.862 -5.215 1.00 0.00 N ATOM 350 CZ ARG A 23 18.798 -2.292 -5.294 1.00 0.00 C ATOM 351 NH1 ARG A 23 18.912 -1.009 -5.667 1.00 0.00 N ATOM 352 NH2 ARG A 23 19.893 -3.006 -5.002 1.00 0.00 N ATOM 0 H ARG A 23 14.354 1.740 -4.420 1.00 0.00 H new ATOM 0 HA ARG A 23 14.280 0.001 -5.810 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.132 -1.257 -3.075 1.00 0.00 H new ATOM 0 HB3 ARG A 23 13.983 -2.293 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 23 16.228 -0.279 -4.460 1.00 0.00 H new ATOM 0 HG3 ARG A 23 16.381 -1.676 -3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.539 -2.882 -5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.444 -1.526 -6.395 1.00 0.00 H new ATOM 0 HE ARG A 23 17.536 -3.840 -4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.077 -0.467 -5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.833 -0.575 -5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.805 -3.982 -4.720 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.815 -2.573 -5.062 1.00 0.00 H new ATOM 363 N ILE A 24 11.391 0.371 -5.250 1.00 0.00 N ATOM 364 CA ILE A 24 9.998 0.125 -5.583 1.00 0.00 C ATOM 365 C ILE A 24 9.432 1.340 -6.321 1.00 0.00 C ATOM 366 O ILE A 24 8.909 1.209 -7.428 1.00 0.00 O ATOM 367 CB ILE A 24 9.208 -0.256 -4.329 1.00 0.00 C ATOM 368 CG1 ILE A 24 9.160 0.908 -3.337 1.00 0.00 C ATOM 369 CG2 ILE A 24 9.769 -1.529 -3.691 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.923 0.812 -2.440 1.00 0.00 C ATOM 0 H ILE A 24 11.606 1.337 -5.003 1.00 0.00 H new ATOM 0 HA ILE A 24 9.912 -0.726 -6.258 1.00 0.00 H new ATOM 0 HB ILE A 24 8.181 -0.471 -4.625 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.060 0.905 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.148 1.853 -3.880 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.189 -1.777 -2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 24 9.708 -2.351 -4.404 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.810 -1.368 -3.411 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.912 1.651 -1.744 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.024 0.840 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.951 -0.123 -1.881 1.00 0.00 H new ATOM 381 N ILE A 25 9.555 2.493 -5.680 1.00 0.00 N ATOM 382 CA ILE A 25 9.063 3.730 -6.263 1.00 0.00 C ATOM 383 C ILE A 25 10.215 4.729 -6.376 1.00 0.00 C ATOM 384 O ILE A 25 10.211 5.588 -7.257 1.00 0.00 O ATOM 385 CB ILE A 25 7.866 4.256 -5.467 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.356 3.204 -4.482 1.00 0.00 C ATOM 387 CG2 ILE A 25 6.761 4.751 -6.402 1.00 0.00 C ATOM 388 CD1 ILE A 25 5.876 3.426 -4.160 1.00 0.00 C ATOM 0 H ILE A 25 9.988 2.597 -4.762 1.00 0.00 H new ATOM 0 HA ILE A 25 8.693 3.556 -7.274 1.00 0.00 H new ATOM 0 HB ILE A 25 8.197 5.112 -4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.495 2.208 -4.903 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.942 3.246 -3.564 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.922 5.119 -5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.147 5.557 -7.026 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.426 3.930 -7.036 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.538 2.664 -3.457 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.744 4.413 -3.716 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.290 3.359 -5.077 1.00 0.00 H new ATOM 399 N ARG A 26 11.172 4.585 -5.471 1.00 0.00 N ATOM 400 CA ARG A 26 12.328 5.464 -5.460 1.00 0.00 C ATOM 401 C ARG A 26 11.895 6.914 -5.694 1.00 0.00 C ATOM 402 O ARG A 26 12.706 7.751 -6.086 1.00 0.00 O ATOM 403 CB ARG A 26 13.339 5.061 -6.535 1.00 0.00 C ATOM 404 CG ARG A 26 13.191 3.582 -6.899 1.00 0.00 C ATOM 405 CD ARG A 26 14.518 2.841 -6.731 1.00 0.00 C ATOM 406 NE ARG A 26 15.483 3.286 -7.763 1.00 0.00 N ATOM 407 CZ ARG A 26 15.490 2.838 -9.026 1.00 0.00 C ATOM 408 NH1 ARG A 26 14.587 1.931 -9.422 1.00 0.00 N ATOM 409 NH2 ARG A 26 16.402 3.299 -9.893 1.00 0.00 N ATOM 0 H ARG A 26 11.170 3.873 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 26 12.801 5.375 -4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 26 13.194 5.674 -7.424 1.00 0.00 H new ATOM 0 HB3 ARG A 26 14.351 5.252 -6.178 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.431 3.122 -6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.847 3.490 -7.929 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.925 3.028 -5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.356 1.766 -6.812 1.00 0.00 H new ATOM 0 HE ARG A 26 16.185 3.976 -7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.893 1.581 -8.762 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.594 1.591 -10.384 1.00 0.00 H new ATOM 0 HH21 ARG A 26 17.089 3.990 -9.591 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.409 2.959 -10.855 1.00 0.00 H new ATOM 420 N ILE A 27 10.618 7.164 -5.443 1.00 0.00 N ATOM 421 CA ILE A 27 10.068 8.497 -5.624 1.00 0.00 C ATOM 422 C ILE A 27 9.516 9.000 -4.287 1.00 0.00 C ATOM 423 O ILE A 27 9.895 10.072 -3.821 1.00 0.00 O ATOM 424 CB ILE A 27 9.038 8.504 -6.754 1.00 0.00 C ATOM 425 CG1 ILE A 27 9.656 7.999 -8.061 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.409 9.889 -6.915 1.00 0.00 C ATOM 427 CD1 ILE A 27 8.806 6.890 -8.678 1.00 0.00 C ATOM 0 H ILE A 27 9.949 6.467 -5.116 1.00 0.00 H new ATOM 0 HA ILE A 27 10.849 9.193 -5.932 1.00 0.00 H new ATOM 0 HB ILE A 27 8.235 7.816 -6.489 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.749 8.825 -8.766 1.00 0.00 H new ATOM 0 HG13 ILE A 27 10.663 7.627 -7.871 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.680 9.866 -7.725 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.911 10.173 -5.988 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.186 10.617 -7.147 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.268 6.550 -9.605 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.735 6.055 -7.981 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.807 7.272 -8.889 1.00 0.00 H new ATOM 438 N ALA A 28 8.631 8.201 -3.711 1.00 0.00 N ATOM 439 CA ALA A 28 8.024 8.552 -2.438 1.00 0.00 C ATOM 440 C ALA A 28 6.832 9.479 -2.686 1.00 0.00 C ATOM 441 O ALA A 28 6.666 10.481 -1.990 1.00 0.00 O ATOM 442 CB ALA A 28 9.078 9.186 -1.527 1.00 0.00 C ATOM 0 H ALA A 28 8.319 7.312 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 28 7.650 7.662 -1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.623 9.449 -0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.888 8.476 -1.359 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.475 10.084 -2.000 1.00 0.00 H new ATOM 448 N GLY A 29 6.035 9.114 -3.678 1.00 0.00 N ATOM 449 CA GLY A 29 4.864 9.901 -4.025 1.00 0.00 C ATOM 450 C GLY A 29 3.766 9.745 -2.971 1.00 0.00 C ATOM 451 O GLY A 29 3.631 10.582 -2.080 1.00 0.00 O ATOM 0 H GLY A 29 6.177 8.284 -4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.141 10.951 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.486 9.587 -4.998 1.00 0.00 H new TER 455 GLY A 29