USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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+ -177:sc= 0.179 (180deg=0.151) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.018) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.972 -24.003 -0.001 1.00 0.00 N ATOM 2 CA LYS A 1 2.326 -24.249 0.576 1.00 0.00 C ATOM 3 C LYS A 1 2.638 -23.212 1.659 1.00 0.00 C ATOM 4 O LYS A 1 3.404 -22.292 1.448 1.00 0.00 O ATOM 5 CB LYS A 1 3.291 -24.098 -0.601 1.00 0.00 C ATOM 6 CG LYS A 1 4.471 -25.054 -0.420 1.00 0.00 C ATOM 7 CD LYS A 1 4.461 -26.092 -1.545 1.00 0.00 C ATOM 8 CE LYS A 1 3.421 -27.171 -1.235 1.00 0.00 C ATOM 9 NZ LYS A 1 3.788 -28.320 -2.109 1.00 0.00 N ATOM 0 H1 LYS A 1 0.773 -24.713 -0.734 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.257 -24.071 0.751 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.942 -23.053 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 1 2.402 -25.230 1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.776 -24.313 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.648 -23.070 -0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.409 -24.498 -0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.406 -25.550 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.230 -25.611 -2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.448 -26.542 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.445 -27.452 -0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.411 -26.819 -1.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.120 -29.102 -1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.750 -28.024 -3.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.751 -28.637 -1.879 1.00 0.00 H new ATOM 25 N ALA A 2 2.053 -23.353 2.818 1.00 0.00 N ATOM 26 CA ALA A 2 2.322 -22.373 3.908 1.00 0.00 C ATOM 27 C ALA A 2 2.102 -20.945 3.401 1.00 0.00 C ATOM 28 O ALA A 2 1.615 -20.733 2.308 1.00 0.00 O ATOM 29 CB ALA A 2 3.789 -22.590 4.282 1.00 0.00 C ATOM 0 H ALA A 2 1.403 -24.102 3.056 1.00 0.00 H new ATOM 0 HA ALA A 2 1.659 -22.512 4.762 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.066 -21.903 5.082 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.930 -23.617 4.620 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.418 -22.405 3.411 1.00 0.00 H new ATOM 35 N LYS A 3 2.459 -19.965 4.184 1.00 0.00 N ATOM 36 CA LYS A 3 2.272 -18.552 3.744 1.00 0.00 C ATOM 37 C LYS A 3 2.958 -17.599 4.724 1.00 0.00 C ATOM 38 O LYS A 3 2.757 -17.671 5.920 1.00 0.00 O ATOM 39 CB LYS A 3 0.758 -18.328 3.746 1.00 0.00 C ATOM 40 CG LYS A 3 0.181 -18.711 5.111 1.00 0.00 C ATOM 41 CD LYS A 3 -1.331 -18.479 5.109 1.00 0.00 C ATOM 42 CE LYS A 3 -1.622 -16.975 5.049 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.904 -16.567 6.457 1.00 0.00 N ATOM 0 H LYS A 3 2.872 -20.080 5.109 1.00 0.00 H new ATOM 0 HA LYS A 3 2.707 -18.366 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.535 -17.284 3.526 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.291 -18.925 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.399 -19.756 5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.650 -18.117 5.896 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.785 -18.982 4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.776 -18.910 6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.771 -16.427 4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.474 -16.766 4.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.111 -15.548 6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.723 -17.098 6.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.074 -16.770 7.050 1.00 0.00 H new ATOM 57 N LEU A 4 3.770 -16.706 4.226 1.00 0.00 N ATOM 58 CA LEU A 4 4.470 -15.750 5.132 1.00 0.00 C ATOM 59 C LEU A 4 4.972 -14.539 4.340 1.00 0.00 C ATOM 60 O LEU A 4 6.101 -14.114 4.485 1.00 0.00 O ATOM 61 CB LEU A 4 5.643 -16.544 5.714 1.00 0.00 C ATOM 62 CG LEU A 4 6.629 -16.898 4.599 1.00 0.00 C ATOM 63 CD1 LEU A 4 7.944 -16.150 4.826 1.00 0.00 C ATOM 64 CD2 LEU A 4 6.895 -18.405 4.614 1.00 0.00 C ATOM 0 H LEU A 4 3.979 -16.597 3.234 1.00 0.00 H new ATOM 0 HA LEU A 4 3.815 -15.363 5.913 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.145 -15.958 6.484 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.278 -17.453 6.192 1.00 0.00 H new ATOM 0 HG LEU A 4 6.207 -16.611 3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.647 -16.401 4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.758 -15.076 4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.365 -16.439 5.789 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.597 -18.658 3.820 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.318 -18.690 5.577 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.959 -18.941 4.455 1.00 0.00 H new ATOM 76 N PHE A 5 4.140 -13.978 3.502 1.00 0.00 N ATOM 77 CA PHE A 5 4.562 -12.800 2.701 1.00 0.00 C ATOM 78 C PHE A 5 4.543 -11.536 3.565 1.00 0.00 C ATOM 79 O PHE A 5 3.754 -11.412 4.481 1.00 0.00 O ATOM 80 CB PHE A 5 3.519 -12.712 1.592 1.00 0.00 C ATOM 81 CG PHE A 5 3.805 -13.762 0.546 1.00 0.00 C ATOM 82 CD1 PHE A 5 5.015 -13.740 -0.156 1.00 0.00 C ATOM 83 CD2 PHE A 5 2.859 -14.759 0.280 1.00 0.00 C ATOM 84 CE1 PHE A 5 5.280 -14.715 -1.124 1.00 0.00 C ATOM 85 CE2 PHE A 5 3.123 -15.734 -0.689 1.00 0.00 C ATOM 86 CZ PHE A 5 4.334 -15.713 -1.390 1.00 0.00 C ATOM 0 H PHE A 5 3.182 -14.290 3.340 1.00 0.00 H new ATOM 0 HA PHE A 5 5.576 -12.893 2.312 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.521 -12.858 2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.536 -11.720 1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.744 -12.970 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.925 -14.776 0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.214 -14.698 -1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.392 -16.502 -0.896 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.539 -16.466 -2.136 1.00 0.00 H new ATOM 96 N LYS A 6 5.404 -10.596 3.284 1.00 0.00 N ATOM 97 CA LYS A 6 5.432 -9.346 4.094 1.00 0.00 C ATOM 98 C LYS A 6 5.857 -8.157 3.225 1.00 0.00 C ATOM 99 O LYS A 6 6.948 -7.639 3.355 1.00 0.00 O ATOM 100 CB LYS A 6 6.464 -9.608 5.192 1.00 0.00 C ATOM 101 CG LYS A 6 5.751 -10.064 6.467 1.00 0.00 C ATOM 102 CD LYS A 6 6.515 -11.234 7.090 1.00 0.00 C ATOM 103 CE LYS A 6 6.012 -11.471 8.516 1.00 0.00 C ATOM 104 NZ LYS A 6 7.242 -11.674 9.330 1.00 0.00 N ATOM 0 H LYS A 6 6.089 -10.640 2.529 1.00 0.00 H new ATOM 0 HA LYS A 6 4.453 -9.100 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.171 -10.371 4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.039 -8.703 5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.688 -9.238 7.176 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.729 -10.365 6.237 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.376 -12.133 6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.584 -11.020 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.435 -10.620 8.878 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.359 -12.342 8.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.978 -11.843 10.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.767 -12.495 8.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.841 -10.826 9.271 1.00 0.00 H new ATOM 118 N LYS A 7 5.000 -7.721 2.339 1.00 0.00 N ATOM 119 CA LYS A 7 5.352 -6.565 1.463 1.00 0.00 C ATOM 120 C LYS A 7 4.214 -5.544 1.451 1.00 0.00 C ATOM 121 O LYS A 7 3.358 -5.539 2.312 1.00 0.00 O ATOM 122 CB LYS A 7 5.552 -7.161 0.069 1.00 0.00 C ATOM 123 CG LYS A 7 4.217 -7.682 -0.465 1.00 0.00 C ATOM 124 CD LYS A 7 4.327 -9.186 -0.722 1.00 0.00 C ATOM 125 CE LYS A 7 2.955 -9.838 -0.537 1.00 0.00 C ATOM 126 NZ LYS A 7 3.029 -11.109 -1.309 1.00 0.00 N ATOM 0 H LYS A 7 4.072 -8.115 2.184 1.00 0.00 H new ATOM 0 HA LYS A 7 6.243 -6.044 1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.955 -6.406 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.279 -7.972 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.422 -7.481 0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.953 -7.162 -1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.694 -9.367 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.048 -9.631 -0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.746 -10.027 0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.158 -9.195 -0.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.108 -11.591 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.273 -10.901 -2.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.758 -11.725 -0.895 1.00 0.00 H new ATOM 140 N ILE A 8 4.210 -4.671 0.486 1.00 0.00 N ATOM 141 CA ILE A 8 3.138 -3.635 0.417 1.00 0.00 C ATOM 142 C ILE A 8 2.464 -3.646 -0.958 1.00 0.00 C ATOM 143 O ILE A 8 1.520 -2.921 -1.201 1.00 0.00 O ATOM 144 CB ILE A 8 3.863 -2.310 0.636 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.868 -2.467 1.786 1.00 0.00 C ATOM 146 CG2 ILE A 8 2.839 -1.227 0.979 1.00 0.00 C ATOM 147 CD1 ILE A 8 5.408 -1.096 2.214 1.00 0.00 C ATOM 0 H ILE A 8 4.903 -4.628 -0.261 1.00 0.00 H new ATOM 0 HA ILE A 8 2.354 -3.809 1.154 1.00 0.00 H new ATOM 0 HB ILE A 8 4.398 -2.024 -0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.388 -2.957 2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.692 -3.108 1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.352 -0.278 1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.129 -1.124 0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.305 -1.506 1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.119 -1.224 3.030 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.907 -0.621 1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.582 -0.468 2.548 1.00 0.00 H new ATOM 159 N GLY A 9 2.947 -4.458 -1.855 1.00 0.00 N ATOM 160 CA GLY A 9 2.344 -4.521 -3.218 1.00 0.00 C ATOM 161 C GLY A 9 0.825 -4.456 -3.119 1.00 0.00 C ATOM 162 O GLY A 9 0.208 -3.460 -3.436 1.00 0.00 O ATOM 0 H GLY A 9 3.737 -5.085 -1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.713 -3.695 -3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.645 -5.443 -3.716 1.00 0.00 H new ATOM 166 N ILE A 10 0.226 -5.517 -2.686 1.00 0.00 N ATOM 167 CA ILE A 10 -1.261 -5.547 -2.560 1.00 0.00 C ATOM 168 C ILE A 10 -1.713 -4.640 -1.414 1.00 0.00 C ATOM 169 O ILE A 10 -2.891 -4.442 -1.191 1.00 0.00 O ATOM 170 CB ILE A 10 -1.608 -7.003 -2.251 1.00 0.00 C ATOM 171 CG1 ILE A 10 -0.753 -7.937 -3.116 1.00 0.00 C ATOM 172 CG2 ILE A 10 -3.086 -7.248 -2.555 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.181 -8.754 -2.220 1.00 0.00 C ATOM 0 H ILE A 10 0.699 -6.377 -2.409 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.755 -5.193 -3.465 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.409 -7.203 -1.198 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.394 -8.603 -3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.171 -7.356 -3.831 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.335 -8.286 -2.335 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.698 -6.589 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.280 -7.043 -3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.788 -9.417 -2.836 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.832 -8.080 -1.662 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.411 -9.347 -1.523 1.00 0.00 H new ATOM 185 N GLY A 11 -0.784 -4.095 -0.682 1.00 0.00 N ATOM 186 CA GLY A 11 -1.154 -3.208 0.458 1.00 0.00 C ATOM 187 C GLY A 11 -1.677 -1.872 -0.070 1.00 0.00 C ATOM 188 O GLY A 11 -2.159 -1.043 0.678 1.00 0.00 O ATOM 0 H GLY A 11 0.218 -4.225 -0.823 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.915 -3.689 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.287 -3.042 1.097 1.00 0.00 H new ATOM 192 N LYS A 12 -1.591 -1.655 -1.352 1.00 0.00 N ATOM 193 CA LYS A 12 -2.087 -0.370 -1.926 1.00 0.00 C ATOM 194 C LYS A 12 -3.589 -0.463 -2.213 1.00 0.00 C ATOM 195 O LYS A 12 -4.342 0.452 -1.939 1.00 0.00 O ATOM 196 CB LYS A 12 -1.300 -0.183 -3.225 1.00 0.00 C ATOM 197 CG LYS A 12 -0.510 1.126 -3.157 1.00 0.00 C ATOM 198 CD LYS A 12 -1.485 2.302 -3.079 1.00 0.00 C ATOM 199 CE LYS A 12 -0.934 3.484 -3.883 1.00 0.00 C ATOM 200 NZ LYS A 12 -1.675 4.680 -3.383 1.00 0.00 N ATOM 0 H LYS A 12 -1.199 -2.310 -2.028 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.947 0.468 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.622 -1.023 -3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.981 -0.166 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.145 1.124 -2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.128 1.225 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.459 2.006 -3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.634 2.595 -2.040 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.140 3.595 -3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.093 3.341 -4.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.349 5.527 -3.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.694 4.550 -3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.499 4.797 -2.365 1.00 0.00 H new ATOM 214 N PHE A 13 -4.030 -1.562 -2.765 1.00 0.00 N ATOM 215 CA PHE A 13 -5.480 -1.720 -3.074 1.00 0.00 C ATOM 216 C PHE A 13 -6.326 -1.413 -1.843 1.00 0.00 C ATOM 217 O PHE A 13 -7.107 -0.483 -1.822 1.00 0.00 O ATOM 218 CB PHE A 13 -5.628 -3.186 -3.477 1.00 0.00 C ATOM 219 CG PHE A 13 -6.906 -3.372 -4.263 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.067 -2.738 -5.502 1.00 0.00 C ATOM 221 CD2 PHE A 13 -7.930 -4.181 -3.754 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.250 -2.913 -6.230 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.112 -4.357 -4.484 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.273 -3.723 -5.722 1.00 0.00 C ATOM 0 H PHE A 13 -3.446 -2.360 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.815 -1.040 -3.857 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.772 -3.496 -4.077 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.641 -3.818 -2.589 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.278 -2.114 -5.896 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.808 -4.669 -2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.374 -2.423 -7.184 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.900 -4.982 -4.092 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.185 -3.859 -6.284 1.00 0.00 H new ATOM 234 N LEU A 14 -6.173 -2.196 -0.824 1.00 0.00 N ATOM 235 CA LEU A 14 -6.962 -1.973 0.422 1.00 0.00 C ATOM 236 C LEU A 14 -6.739 -0.552 0.939 1.00 0.00 C ATOM 237 O LEU A 14 -7.502 -0.037 1.735 1.00 0.00 O ATOM 238 CB LEU A 14 -6.436 -3.003 1.424 1.00 0.00 C ATOM 239 CG LEU A 14 -6.568 -4.406 0.828 1.00 0.00 C ATOM 240 CD1 LEU A 14 -6.294 -5.452 1.909 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.986 -4.596 0.283 1.00 0.00 C ATOM 0 H LEU A 14 -5.532 -2.989 -0.793 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.033 -2.086 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.393 -2.794 1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.996 -2.938 2.357 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.847 -4.525 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.389 -6.450 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.284 -5.318 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.013 -5.335 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.082 -5.595 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.706 -4.476 1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.181 -3.853 -0.490 1.00 0.00 H new ATOM 253 N HIS A 15 -5.703 0.084 0.479 1.00 0.00 N ATOM 254 CA HIS A 15 -5.416 1.476 0.922 1.00 0.00 C ATOM 255 C HIS A 15 -6.543 2.409 0.474 1.00 0.00 C ATOM 256 O HIS A 15 -7.185 3.054 1.278 1.00 0.00 O ATOM 257 CB HIS A 15 -4.108 1.835 0.220 1.00 0.00 C ATOM 258 CG HIS A 15 -3.362 2.858 1.032 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.297 4.192 0.663 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.638 2.754 2.193 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.558 4.832 1.588 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.131 4.003 2.542 1.00 0.00 N ATOM 0 H HIS A 15 -5.037 -0.302 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.341 1.569 2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.496 0.942 0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.314 2.227 -0.776 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.485 1.842 2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.337 5.889 1.561 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.557 4.234 3.353 1.00 0.00 H new ATOM 270 N SER A 16 -6.793 2.478 -0.806 1.00 0.00 N ATOM 271 CA SER A 16 -7.885 3.364 -1.302 1.00 0.00 C ATOM 272 C SER A 16 -9.241 2.797 -0.883 1.00 0.00 C ATOM 273 O SER A 16 -10.266 3.433 -1.027 1.00 0.00 O ATOM 274 CB SER A 16 -7.739 3.367 -2.824 1.00 0.00 C ATOM 275 OG SER A 16 -8.903 2.800 -3.414 1.00 0.00 O ATOM 0 H SER A 16 -6.290 1.961 -1.527 1.00 0.00 H new ATOM 0 HA SER A 16 -7.823 4.373 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.595 4.386 -3.184 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.856 2.798 -3.116 1.00 0.00 H new ATOM 0 HG SER A 16 -8.810 2.804 -4.390 1.00 0.00 H new ATOM 281 N ALA A 17 -9.248 1.606 -0.357 1.00 0.00 N ATOM 282 CA ALA A 17 -10.532 0.991 0.085 1.00 0.00 C ATOM 283 C ALA A 17 -11.087 1.769 1.280 1.00 0.00 C ATOM 284 O ALA A 17 -12.202 2.252 1.254 1.00 0.00 O ATOM 285 CB ALA A 17 -10.167 -0.438 0.488 1.00 0.00 C ATOM 0 H ALA A 17 -8.419 1.029 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.297 1.005 -0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.062 -0.960 0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.744 -0.961 -0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.434 -0.413 1.295 1.00 0.00 H new ATOM 291 N LYS A 18 -10.313 1.908 2.324 1.00 0.00 N ATOM 292 CA LYS A 18 -10.803 2.670 3.508 1.00 0.00 C ATOM 293 C LYS A 18 -10.647 4.169 3.261 1.00 0.00 C ATOM 294 O LYS A 18 -11.188 4.991 3.974 1.00 0.00 O ATOM 295 CB LYS A 18 -9.923 2.228 4.678 1.00 0.00 C ATOM 296 CG LYS A 18 -10.718 2.348 5.979 1.00 0.00 C ATOM 297 CD LYS A 18 -9.857 3.019 7.051 1.00 0.00 C ATOM 298 CE LYS A 18 -9.721 4.511 6.740 1.00 0.00 C ATOM 299 NZ LYS A 18 -10.572 5.194 7.755 1.00 0.00 N ATOM 0 H LYS A 18 -9.369 1.530 2.407 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.858 2.480 3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.594 1.199 4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.026 2.846 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.624 2.930 5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.032 1.360 6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.309 2.882 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.872 2.553 7.085 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.683 4.836 6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.057 4.736 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.531 6.223 7.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.555 4.870 7.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.225 4.967 8.709 1.00 0.00 H new ATOM 313 N LYS A 19 -9.914 4.526 2.249 1.00 0.00 N ATOM 314 CA LYS A 19 -9.718 5.970 1.939 1.00 0.00 C ATOM 315 C LYS A 19 -10.893 6.489 1.112 1.00 0.00 C ATOM 316 O LYS A 19 -11.580 7.412 1.499 1.00 0.00 O ATOM 317 CB LYS A 19 -8.426 6.028 1.125 1.00 0.00 C ATOM 318 CG LYS A 19 -7.621 7.264 1.528 1.00 0.00 C ATOM 319 CD LYS A 19 -6.266 6.829 2.090 1.00 0.00 C ATOM 320 CE LYS A 19 -5.146 7.503 1.295 1.00 0.00 C ATOM 321 NZ LYS A 19 -4.569 8.511 2.226 1.00 0.00 N ATOM 0 H LYS A 19 -9.439 3.880 1.619 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.661 6.584 2.838 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.837 5.127 1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.656 6.063 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.477 7.915 0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.168 7.840 2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.193 7.100 3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.167 5.745 2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.394 6.779 0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.532 7.975 0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.793 9.016 1.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.306 9.190 2.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.204 8.032 3.074 1.00 0.00 H new ATOM 335 N PHE A 20 -11.133 5.897 -0.028 1.00 0.00 N ATOM 336 CA PHE A 20 -12.266 6.355 -0.879 1.00 0.00 C ATOM 337 C PHE A 20 -13.581 5.745 -0.387 1.00 0.00 C ATOM 338 O PHE A 20 -13.602 5.007 0.578 1.00 0.00 O ATOM 339 CB PHE A 20 -11.936 5.854 -2.285 1.00 0.00 C ATOM 340 CG PHE A 20 -12.833 6.548 -3.282 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.824 7.945 -3.374 1.00 0.00 C ATOM 342 CD2 PHE A 20 -13.674 5.797 -4.111 1.00 0.00 C ATOM 343 CE1 PHE A 20 -13.656 8.591 -4.296 1.00 0.00 C ATOM 344 CE2 PHE A 20 -14.507 6.443 -5.033 1.00 0.00 C ATOM 345 CZ PHE A 20 -14.497 7.841 -5.125 1.00 0.00 C ATOM 0 H PHE A 20 -10.594 5.118 -0.405 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.389 7.438 -0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -10.890 6.053 -2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.076 4.774 -2.342 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.175 8.524 -2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.681 4.719 -4.040 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.649 9.669 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.157 5.864 -5.673 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.139 8.340 -5.836 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.690 6.028 -1.013 1.00 0.00 N TER 358 NH2 A 21