USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 GLY N :NH3+ -119:sc= 0.0736 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 75:sc= 0.891 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= 0.94 (180deg=0.847) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.848 -8.697 -2.828 1.00 0.00 N ATOM 2 CA GLY A 1 -16.573 -8.007 -2.729 1.00 0.00 C ATOM 3 C GLY A 1 -16.250 -7.657 -1.276 1.00 0.00 C ATOM 4 O GLY A 1 -17.127 -7.693 -0.415 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.700 -9.644 -3.231 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.269 -8.785 -1.881 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.489 -8.156 -3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.783 -8.635 -3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.601 -7.097 -3.328 1.00 0.00 H new ATOM 8 N LEU A 2 -14.987 -7.328 -1.047 1.00 0.00 N ATOM 9 CA LEU A 2 -14.523 -7.030 0.297 1.00 0.00 C ATOM 10 C LEU A 2 -13.192 -6.279 0.218 1.00 0.00 C ATOM 11 O LEU A 2 -13.061 -5.181 0.758 1.00 0.00 O ATOM 12 CB LEU A 2 -14.460 -8.307 1.137 1.00 0.00 C ATOM 13 CG LEU A 2 -13.806 -8.172 2.515 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.574 -7.179 3.390 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.660 -9.537 3.189 1.00 0.00 C ATOM 0 H LEU A 2 -14.271 -7.261 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.229 -6.375 0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.475 -8.679 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.917 -9.064 0.571 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.801 -7.772 2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.089 -7.101 4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.582 -6.201 2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.599 -7.527 3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.193 -9.412 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.644 -9.989 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.039 -10.184 2.570 1.00 0.00 H new ATOM 27 N PHE A 3 -12.238 -6.900 -0.459 1.00 0.00 N ATOM 28 CA PHE A 3 -10.896 -6.348 -0.539 1.00 0.00 C ATOM 29 C PHE A 3 -10.919 -4.932 -1.120 1.00 0.00 C ATOM 30 O PHE A 3 -10.136 -4.077 -0.709 1.00 0.00 O ATOM 31 CB PHE A 3 -10.093 -7.257 -1.471 1.00 0.00 C ATOM 32 CG PHE A 3 -8.644 -6.811 -1.679 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.770 -6.835 -0.636 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.230 -6.393 -2.904 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.426 -6.421 -0.829 1.00 0.00 C ATOM 36 CE2 PHE A 3 -6.886 -5.979 -3.097 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.012 -6.003 -2.055 1.00 0.00 C ATOM 0 H PHE A 3 -12.367 -7.780 -0.957 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.455 -6.296 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.096 -8.269 -1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.592 -7.299 -2.439 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.099 -7.169 0.337 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.924 -6.376 -3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.732 -6.438 -0.002 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.558 -5.645 -4.070 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.989 -5.690 -2.201 1.00 0.00 H new ATOM 47 N GLY A 4 -11.823 -4.730 -2.067 1.00 0.00 N ATOM 48 CA GLY A 4 -11.970 -3.429 -2.695 1.00 0.00 C ATOM 49 C GLY A 4 -12.312 -2.355 -1.661 1.00 0.00 C ATOM 50 O GLY A 4 -11.789 -1.242 -1.719 1.00 0.00 O ATOM 0 H GLY A 4 -12.461 -5.446 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.046 -3.163 -3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.754 -3.473 -3.451 1.00 0.00 H new ATOM 54 N LYS A 5 -13.187 -2.726 -0.738 1.00 0.00 N ATOM 55 CA LYS A 5 -13.648 -1.792 0.275 1.00 0.00 C ATOM 56 C LYS A 5 -12.530 -1.559 1.295 1.00 0.00 C ATOM 57 O LYS A 5 -12.196 -0.417 1.605 1.00 0.00 O ATOM 58 CB LYS A 5 -14.957 -2.279 0.898 1.00 0.00 C ATOM 59 CG LYS A 5 -16.102 -2.221 -0.116 1.00 0.00 C ATOM 60 CD LYS A 5 -17.393 -2.784 0.482 1.00 0.00 C ATOM 61 CE LYS A 5 -18.572 -2.585 -0.473 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.825 -3.078 0.141 1.00 0.00 N ATOM 0 H LYS A 5 -13.589 -3.661 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.877 -0.826 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.835 -3.301 1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.202 -1.665 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.262 -1.190 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.832 -2.788 -1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.267 -3.846 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.603 -2.292 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.673 -1.528 -0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.385 -3.115 -1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.615 -2.935 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.731 -4.091 0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -20.010 -2.554 1.020 1.00 0.00 H new ATOM 76 N LEU A 6 -11.984 -2.661 1.786 1.00 0.00 N ATOM 77 CA LEU A 6 -10.845 -2.594 2.686 1.00 0.00 C ATOM 78 C LEU A 6 -9.820 -1.603 2.130 1.00 0.00 C ATOM 79 O LEU A 6 -9.334 -0.735 2.855 1.00 0.00 O ATOM 80 CB LEU A 6 -10.275 -3.992 2.935 1.00 0.00 C ATOM 81 CG LEU A 6 -11.145 -4.930 3.774 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.562 -6.345 3.796 1.00 0.00 C ATOM 83 CD2 LEU A 6 -11.348 -4.373 5.185 1.00 0.00 C ATOM 0 H LEU A 6 -12.309 -3.605 1.578 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.153 -2.222 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.091 -4.465 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.309 -3.886 3.428 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.128 -4.993 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.199 -6.992 4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.510 -6.733 2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.561 -6.319 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.970 -5.059 5.761 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.381 -4.262 5.675 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.838 -3.401 5.126 1.00 0.00 H new ATOM 95 N ILE A 7 -9.522 -1.764 0.850 1.00 0.00 N ATOM 96 CA ILE A 7 -8.466 -0.986 0.223 1.00 0.00 C ATOM 97 C ILE A 7 -8.889 0.484 0.164 1.00 0.00 C ATOM 98 O ILE A 7 -8.110 1.371 0.508 1.00 0.00 O ATOM 99 CB ILE A 7 -8.102 -1.577 -1.139 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.280 -2.858 -0.979 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.388 -0.544 -2.013 1.00 0.00 C ATOM 102 CD1 ILE A 7 -5.810 -2.535 -0.703 1.00 0.00 C ATOM 0 H ILE A 7 -9.993 -2.422 0.229 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.554 -1.032 0.818 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.025 -1.848 -1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.685 -3.454 -0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.360 -3.461 -1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.141 -0.991 -2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.041 0.315 -2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.473 -0.219 -1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.248 -3.463 -0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.402 -1.959 -1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.732 -1.953 0.215 1.00 0.00 H new ATOM 114 N LYS A 8 -10.121 0.694 -0.276 1.00 0.00 N ATOM 115 CA LYS A 8 -10.704 2.025 -0.256 1.00 0.00 C ATOM 116 C LYS A 8 -10.421 2.682 1.095 1.00 0.00 C ATOM 117 O LYS A 8 -9.977 3.828 1.153 1.00 0.00 O ATOM 118 CB LYS A 8 -12.191 1.963 -0.611 1.00 0.00 C ATOM 119 CG LYS A 8 -12.759 3.364 -0.840 1.00 0.00 C ATOM 120 CD LYS A 8 -12.460 3.852 -2.258 1.00 0.00 C ATOM 121 CE LYS A 8 -13.089 5.224 -2.511 1.00 0.00 C ATOM 122 NZ LYS A 8 -12.768 5.698 -3.876 1.00 0.00 N ATOM 0 H LYS A 8 -10.731 -0.034 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.244 2.654 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.329 1.360 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.740 1.471 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.836 3.355 -0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.331 4.057 -0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.382 3.910 -2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.844 3.133 -2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.170 5.164 -2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.722 5.940 -1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.202 6.630 -4.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.736 5.775 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.139 5.023 -4.574 1.00 0.00 H new ATOM 136 N LYS A 9 -10.689 1.928 2.151 1.00 0.00 N ATOM 137 CA LYS A 9 -10.657 2.482 3.495 1.00 0.00 C ATOM 138 C LYS A 9 -9.222 2.891 3.838 1.00 0.00 C ATOM 139 O LYS A 9 -9.002 3.927 4.466 1.00 0.00 O ATOM 140 CB LYS A 9 -11.272 1.501 4.494 1.00 0.00 C ATOM 141 CG LYS A 9 -12.781 1.374 4.279 1.00 0.00 C ATOM 142 CD LYS A 9 -13.535 2.491 5.004 1.00 0.00 C ATOM 143 CE LYS A 9 -15.048 2.318 4.856 1.00 0.00 C ATOM 144 NZ LYS A 9 -15.550 1.306 5.812 1.00 0.00 N ATOM 0 H LYS A 9 -10.929 0.938 2.104 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.269 3.382 3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.802 0.524 4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.073 1.839 5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.004 1.412 3.213 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.123 0.405 4.642 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.267 2.489 6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.235 3.458 4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.548 3.271 5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.287 2.014 3.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.578 1.201 5.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.086 0.394 5.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.339 1.611 6.783 1.00 0.00 H new ATOM 158 N PHE A 10 -8.284 2.058 3.412 1.00 0.00 N ATOM 159 CA PHE A 10 -6.879 2.314 3.679 1.00 0.00 C ATOM 160 C PHE A 10 -6.350 3.443 2.792 1.00 0.00 C ATOM 161 O PHE A 10 -5.454 4.184 3.194 1.00 0.00 O ATOM 162 CB PHE A 10 -6.121 1.026 3.351 1.00 0.00 C ATOM 163 CG PHE A 10 -6.653 -0.211 4.077 1.00 0.00 C ATOM 164 CD1 PHE A 10 -7.282 -0.078 5.276 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.496 -1.444 3.525 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.775 -1.227 5.950 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.990 -2.592 4.198 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.619 -2.459 5.397 1.00 0.00 C ATOM 0 H PHE A 10 -8.469 1.205 2.884 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.745 2.612 4.719 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.169 0.852 2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.070 1.160 3.606 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.406 0.901 5.715 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.995 -1.550 2.574 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.274 -1.122 6.902 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.867 -3.571 3.758 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.994 -3.332 5.910 1.00 0.00 H new ATOM 178 N GLY A 11 -6.926 3.538 1.603 1.00 0.00 N ATOM 179 CA GLY A 11 -6.408 4.445 0.592 1.00 0.00 C ATOM 180 C GLY A 11 -5.161 3.863 -0.080 1.00 0.00 C ATOM 181 O GLY A 11 -4.215 4.590 -0.375 1.00 0.00 O ATOM 0 H GLY A 11 -7.746 3.003 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.175 4.635 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.165 5.404 1.049 1.00 0.00 H new ATOM 185 N ARG A 12 -5.202 2.557 -0.299 1.00 0.00 N ATOM 186 CA ARG A 12 -4.100 1.874 -0.956 1.00 0.00 C ATOM 187 C ARG A 12 -2.808 2.062 -0.159 1.00 0.00 C ATOM 188 O ARG A 12 -1.717 2.062 -0.727 1.00 0.00 O ATOM 189 CB ARG A 12 -3.895 2.401 -2.378 1.00 0.00 C ATOM 190 CG ARG A 12 -5.166 2.237 -3.212 1.00 0.00 C ATOM 191 CD ARG A 12 -5.069 3.023 -4.522 1.00 0.00 C ATOM 192 NE ARG A 12 -4.045 2.414 -5.401 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.636 2.950 -6.559 1.00 0.00 C ATOM 194 NH1 ARG A 12 -4.208 4.071 -7.019 1.00 0.00 N ATOM 195 NH2 ARG A 12 -2.654 2.365 -7.258 1.00 0.00 N ATOM 0 H ARG A 12 -5.980 1.954 -0.033 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.349 0.814 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.612 3.453 -2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.073 1.866 -2.853 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.329 1.181 -3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.027 2.582 -2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.036 3.029 -5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.812 4.062 -4.315 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.625 1.532 -5.107 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.956 4.517 -6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.896 4.478 -7.901 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.218 1.512 -6.909 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.343 2.773 -8.139 1.00 0.00 H new ATOM 209 N LYS A 13 -2.974 2.218 1.147 1.00 0.00 N ATOM 210 CA LYS A 13 -1.832 2.289 2.042 1.00 0.00 C ATOM 211 C LYS A 13 -1.245 0.888 2.226 1.00 0.00 C ATOM 212 O LYS A 13 -0.046 0.737 2.451 1.00 0.00 O ATOM 213 CB LYS A 13 -2.223 2.968 3.356 1.00 0.00 C ATOM 214 CG LYS A 13 -2.396 4.476 3.163 1.00 0.00 C ATOM 215 CD LYS A 13 -1.050 5.199 3.250 1.00 0.00 C ATOM 216 CE LYS A 13 -1.231 6.712 3.119 1.00 0.00 C ATOM 217 NZ LYS A 13 0.079 7.398 3.183 1.00 0.00 N ATOM 0 H LYS A 13 -3.882 2.297 1.606 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.047 2.910 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.151 2.537 3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.458 2.779 4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.856 4.672 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.073 4.868 3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.570 4.968 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.388 4.839 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.724 6.945 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.879 7.077 3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.062 8.424 3.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.536 7.190 4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.685 7.062 2.407 1.00 0.00 H new ATOM 231 N ALA A 14 -2.120 -0.103 2.122 1.00 0.00 N ATOM 232 CA ALA A 14 -1.696 -1.489 2.221 1.00 0.00 C ATOM 233 C ALA A 14 -0.758 -1.816 1.057 1.00 0.00 C ATOM 234 O ALA A 14 0.257 -2.486 1.241 1.00 0.00 O ATOM 235 CB ALA A 14 -2.925 -2.399 2.252 1.00 0.00 C ATOM 0 H ALA A 14 -3.120 0.027 1.970 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.144 -1.655 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.606 -3.439 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.543 -2.147 3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.503 -2.261 1.338 1.00 0.00 H new ATOM 241 N ILE A 15 -1.131 -1.327 -0.116 1.00 0.00 N ATOM 242 CA ILE A 15 -0.337 -1.561 -1.311 1.00 0.00 C ATOM 243 C ILE A 15 0.977 -0.784 -1.206 1.00 0.00 C ATOM 244 O ILE A 15 2.041 -1.310 -1.526 1.00 0.00 O ATOM 245 CB ILE A 15 -1.148 -1.231 -2.566 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.305 -2.216 -2.746 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.247 -1.173 -3.801 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.423 -1.600 -3.589 1.00 0.00 C ATOM 0 H ILE A 15 -1.972 -0.770 -0.265 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.078 -2.616 -1.395 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.585 -0.241 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.942 -3.125 -3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.697 -2.504 -1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.848 -0.937 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.511 -0.402 -3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.239 -2.138 -3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.233 -2.321 -3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.800 -0.705 -3.095 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.034 -1.335 -4.572 1.00 0.00 H new ATOM 260 N SER A 16 0.860 0.457 -0.757 1.00 0.00 N ATOM 261 CA SER A 16 2.018 1.326 -0.646 1.00 0.00 C ATOM 262 C SER A 16 3.049 0.706 0.298 1.00 0.00 C ATOM 263 O SER A 16 4.249 0.743 0.026 1.00 0.00 O ATOM 264 CB SER A 16 1.618 2.718 -0.155 1.00 0.00 C ATOM 265 OG SER A 16 0.777 3.393 -1.087 1.00 0.00 O ATOM 0 H SER A 16 -0.021 0.881 -0.466 1.00 0.00 H new ATOM 0 HA SER A 16 2.460 1.434 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.102 2.630 0.801 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.515 3.312 0.020 1.00 0.00 H new ATOM 0 HG SER A 16 -0.124 3.010 -1.051 1.00 0.00 H new ATOM 271 N TYR A 17 2.545 0.149 1.391 1.00 0.00 N ATOM 272 CA TYR A 17 3.410 -0.454 2.390 1.00 0.00 C ATOM 273 C TYR A 17 4.028 -1.753 1.869 1.00 0.00 C ATOM 274 O TYR A 17 5.167 -2.078 2.197 1.00 0.00 O ATOM 275 CB TYR A 17 2.511 -0.775 3.586 1.00 0.00 C ATOM 276 CG TYR A 17 3.249 -1.411 4.765 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.868 -0.611 5.705 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.296 -2.785 4.891 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.562 -1.210 6.816 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.991 -3.384 6.001 1.00 0.00 C ATOM 281 CZ TYR A 17 4.589 -2.566 6.908 1.00 0.00 C ATOM 282 OH TYR A 17 5.246 -3.132 7.958 1.00 0.00 O ATOM 0 H TYR A 17 1.549 0.103 1.606 1.00 0.00 H new ATOM 0 HA TYR A 17 4.226 0.220 2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.031 0.144 3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.718 -1.448 3.261 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.832 0.464 5.607 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.811 -3.411 4.157 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.050 -0.596 7.559 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.036 -4.457 6.111 1.00 0.00 H new ATOM 0 HH TYR A 17 5.182 -4.108 7.896 1.00 0.00 H new ATOM 292 N ALA A 18 3.248 -2.460 1.064 1.00 0.00 N ATOM 293 CA ALA A 18 3.709 -3.710 0.484 1.00 0.00 C ATOM 294 C ALA A 18 4.861 -3.426 -0.482 1.00 0.00 C ATOM 295 O ALA A 18 5.849 -4.157 -0.508 1.00 0.00 O ATOM 296 CB ALA A 18 2.537 -4.419 -0.200 1.00 0.00 C ATOM 0 H ALA A 18 2.300 -2.191 0.800 1.00 0.00 H new ATOM 0 HA ALA A 18 4.086 -4.376 1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.883 -5.357 -0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.758 -4.625 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.135 -3.781 -0.987 1.00 0.00 H new ATOM 302 N VAL A 19 4.696 -2.359 -1.251 1.00 0.00 N ATOM 303 CA VAL A 19 5.691 -1.992 -2.244 1.00 0.00 C ATOM 304 C VAL A 19 6.942 -1.468 -1.536 1.00 0.00 C ATOM 305 O VAL A 19 8.062 -1.820 -1.907 1.00 0.00 O ATOM 306 CB VAL A 19 5.098 -0.986 -3.232 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.194 -0.339 -4.081 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.037 -1.646 -4.116 1.00 0.00 C ATOM 0 H VAL A 19 3.888 -1.738 -1.206 1.00 0.00 H new ATOM 0 HA VAL A 19 5.988 -2.864 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 19 4.612 -0.198 -2.656 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.745 0.372 -4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.897 0.183 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.722 -1.110 -4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.631 -0.909 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.489 -2.463 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.234 -2.036 -3.491 1.00 0.00 H new ATOM 318 N LYS A 20 6.711 -0.635 -0.532 1.00 0.00 N ATOM 319 CA LYS A 20 7.805 -0.067 0.237 1.00 0.00 C ATOM 320 C LYS A 20 8.595 -1.195 0.902 1.00 0.00 C ATOM 321 O LYS A 20 9.824 -1.175 0.914 1.00 0.00 O ATOM 322 CB LYS A 20 7.282 0.981 1.219 1.00 0.00 C ATOM 323 CG LYS A 20 6.942 2.287 0.499 1.00 0.00 C ATOM 324 CD LYS A 20 8.162 3.206 0.427 1.00 0.00 C ATOM 325 CE LYS A 20 7.800 4.550 -0.209 1.00 0.00 C ATOM 326 NZ LYS A 20 8.950 5.480 -0.148 1.00 0.00 N ATOM 0 H LYS A 20 5.782 -0.340 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 20 8.497 0.462 -0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.395 0.599 1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.031 1.170 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.586 2.069 -0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.131 2.794 1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.558 3.369 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.950 2.726 -0.153 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.502 4.399 -1.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.945 4.985 0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.637 6.437 -0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.335 5.494 0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.687 5.164 -0.810 1.00 0.00 H new ATOM 340 N LYS A 21 7.855 -2.154 1.441 1.00 0.00 N ATOM 341 CA LYS A 21 8.471 -3.279 2.126 1.00 0.00 C ATOM 342 C LYS A 21 9.333 -4.063 1.135 1.00 0.00 C ATOM 343 O LYS A 21 10.466 -4.430 1.447 1.00 0.00 O ATOM 344 CB LYS A 21 7.407 -4.129 2.822 1.00 0.00 C ATOM 345 CG LYS A 21 8.043 -5.317 3.549 1.00 0.00 C ATOM 346 CD LYS A 21 6.990 -6.115 4.320 1.00 0.00 C ATOM 347 CE LYS A 21 7.614 -7.339 4.992 1.00 0.00 C ATOM 348 NZ LYS A 21 6.582 -8.118 5.712 1.00 0.00 N ATOM 0 H LYS A 21 6.835 -2.175 1.417 1.00 0.00 H new ATOM 0 HA LYS A 21 9.133 -2.928 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.855 -3.516 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.687 -4.490 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.540 -5.966 2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.809 -4.959 4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.526 -5.479 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.199 -6.432 3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.095 -7.967 4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.391 -7.022 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.023 -8.945 6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.142 -7.521 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.855 -8.436 5.040 1.00 0.00 H new ATOM 362 N ALA A 22 8.765 -4.298 -0.039 1.00 0.00 N ATOM 363 CA ALA A 22 9.353 -5.237 -0.979 1.00 0.00 C ATOM 364 C ALA A 22 10.233 -4.474 -1.971 1.00 0.00 C ATOM 365 O ALA A 22 10.763 -5.060 -2.914 1.00 0.00 O ATOM 366 CB ALA A 22 8.241 -6.027 -1.673 1.00 0.00 C ATOM 0 H ALA A 22 7.904 -3.855 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 22 9.988 -5.955 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.681 -6.732 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.663 -6.573 -0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.586 -5.340 -2.208 1.00 0.00 H new ATOM 372 N ARG A 23 10.362 -3.179 -1.725 1.00 0.00 N ATOM 373 CA ARG A 23 11.167 -2.330 -2.587 1.00 0.00 C ATOM 374 C ARG A 23 11.353 -0.952 -1.949 1.00 0.00 C ATOM 375 O ARG A 23 10.578 -0.033 -2.209 1.00 0.00 O ATOM 376 CB ARG A 23 10.514 -2.164 -3.961 1.00 0.00 C ATOM 377 CG ARG A 23 11.489 -1.536 -4.959 1.00 0.00 C ATOM 378 CD ARG A 23 10.865 -1.447 -6.353 1.00 0.00 C ATOM 379 NE ARG A 23 10.760 -2.798 -6.948 1.00 0.00 N ATOM 380 CZ ARG A 23 10.153 -3.060 -8.114 1.00 0.00 C ATOM 381 NH1 ARG A 23 9.662 -2.058 -8.854 1.00 0.00 N ATOM 382 NH2 ARG A 23 10.038 -4.326 -8.539 1.00 0.00 N ATOM 0 H ARG A 23 9.923 -2.697 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 23 12.137 -2.810 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.185 -3.135 -4.331 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.626 -1.539 -3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.772 -0.540 -4.619 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.403 -2.129 -5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.877 -0.991 -6.290 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.472 -0.805 -6.992 1.00 0.00 H new ATOM 0 HE ARG A 23 11.175 -3.578 -6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.750 -1.095 -8.531 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.200 -2.258 -9.741 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.412 -5.089 -7.975 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.576 -4.526 -9.426 1.00 0.00 H new ATOM 396 N GLY A 24 12.387 -0.852 -1.126 1.00 0.00 N ATOM 397 CA GLY A 24 12.649 0.380 -0.400 1.00 0.00 C ATOM 398 C GLY A 24 13.173 1.468 -1.339 1.00 0.00 C ATOM 399 O GLY A 24 13.223 2.640 -0.968 1.00 0.00 O ATOM 0 H GLY A 24 13.053 -1.603 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.735 0.722 0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.378 0.194 0.389 1.00 0.00 H new ATOM 403 N LYS A 25 13.548 1.043 -2.535 1.00 0.00 N ATOM 404 CA LYS A 25 13.998 1.977 -3.555 1.00 0.00 C ATOM 405 C LYS A 25 12.827 2.864 -3.980 1.00 0.00 C ATOM 406 O LYS A 25 13.027 4.000 -4.405 1.00 0.00 O ATOM 407 CB LYS A 25 14.654 1.226 -4.716 1.00 0.00 C ATOM 408 CG LYS A 25 16.057 0.747 -4.337 1.00 0.00 C ATOM 409 CD LYS A 25 16.623 -0.190 -5.405 1.00 0.00 C ATOM 410 CE LYS A 25 18.063 -0.589 -5.077 1.00 0.00 C ATOM 411 NZ LYS A 25 18.595 -1.507 -6.109 1.00 0.00 N ATOM 0 H LYS A 25 13.550 0.064 -2.822 1.00 0.00 H new ATOM 0 HA LYS A 25 14.769 2.636 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.037 0.372 -4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.711 1.877 -5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.717 1.605 -4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.022 0.232 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.002 -1.083 -5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.590 0.300 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.689 0.302 -5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.099 -1.071 -4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.573 -1.768 -5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.008 -2.364 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.579 -1.035 -7.035 1.00 0.00 H new ATOM 425 N HIS A 26 11.629 2.312 -3.848 1.00 0.00 N ATOM 426 CA HIS A 26 10.430 3.019 -4.264 1.00 0.00 C ATOM 427 C HIS A 26 10.132 4.150 -3.276 1.00 0.00 C ATOM 428 O HIS A 26 10.338 3.987 -2.097 1.00 0.00 O ATOM 429 CB HIS A 26 9.258 2.050 -4.427 1.00 0.00 C ATOM 430 CG HIS A 26 7.991 2.698 -4.935 1.00 0.00 C ATOM 431 ND1 HIS A 26 7.788 3.002 -6.269 1.00 0.00 N ATOM 432 CD2 HIS A 26 6.867 3.095 -4.273 1.00 0.00 C ATOM 433 CE1 HIS A 26 6.592 3.558 -6.393 1.00 0.00 C ATOM 434 NE2 HIS A 26 6.022 3.614 -5.155 1.00 0.00 N ATOM 435 OXT HIS A 26 9.665 5.224 -3.824 1.00 0.00 O ATOM 0 H HIS A 26 11.464 1.384 -3.459 1.00 0.00 H new ATOM 0 HA HIS A 26 10.591 3.471 -5.243 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.549 1.256 -5.115 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.053 1.579 -3.466 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.694 3.003 -3.211 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.146 3.906 -7.313 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.099 3.992 -4.942 1.00 0.00 H new TER 444 HIS A 26