USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 191 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 2 MET CE :methyl 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0348 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 13.002 6.066 -0.550 1.00 0.00 N ATOM 2 CA PRO A 1 13.200 4.726 -0.051 1.00 0.00 C ATOM 3 C PRO A 1 12.421 3.751 -0.914 1.00 0.00 C ATOM 4 O PRO A 1 11.224 3.918 -1.083 1.00 0.00 O ATOM 5 CB PRO A 1 12.720 4.669 1.390 1.00 0.00 C ATOM 6 CG PRO A 1 12.380 6.094 1.735 1.00 0.00 C ATOM 7 CD PRO A 1 12.104 6.800 0.423 1.00 0.00 C ATOM 0 H2 PRO A 1 12.578 6.042 -1.478 1.00 0.00 H new ATOM 0 H3 PRO A 1 13.896 6.548 -0.643 1.00 0.00 H new ATOM 0 HA PRO A 1 14.255 4.455 -0.088 1.00 0.00 H new ATOM 0 HB2 PRO A 1 11.851 4.018 1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.493 4.275 2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 1 11.510 6.138 2.390 1.00 0.00 H new ATOM 0 HG3 PRO A 1 13.203 6.571 2.267 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.054 6.727 0.138 1.00 0.00 H new ATOM 0 HD3 PRO A 1 12.347 7.861 0.476 1.00 0.00 H new ATOM 17 N MET A 2 13.084 2.736 -1.443 1.00 0.00 N ATOM 18 CA MET A 2 12.442 1.785 -2.355 1.00 0.00 C ATOM 19 C MET A 2 11.413 0.891 -1.675 1.00 0.00 C ATOM 20 O MET A 2 10.294 0.772 -2.151 1.00 0.00 O ATOM 21 CB MET A 2 13.458 0.891 -3.105 1.00 0.00 C ATOM 22 CG MET A 2 14.343 1.590 -4.137 1.00 0.00 C ATOM 23 SD MET A 2 15.524 2.744 -3.417 1.00 0.00 S ATOM 24 CE MET A 2 16.366 3.313 -4.895 1.00 0.00 C ATOM 0 H MET A 2 14.069 2.543 -1.260 1.00 0.00 H new ATOM 0 HA MET A 2 11.926 2.421 -3.074 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.104 0.414 -2.368 1.00 0.00 H new ATOM 0 HB3 MET A 2 12.908 0.096 -3.608 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.886 0.836 -4.706 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.709 2.126 -4.843 1.00 0.00 H new ATOM 0 HE1 MET A 2 17.133 4.038 -4.621 1.00 0.00 H new ATOM 0 HE2 MET A 2 16.831 2.465 -5.398 1.00 0.00 H new ATOM 0 HE3 MET A 2 15.646 3.783 -5.566 1.00 0.00 H new ATOM 34 N LYS A 3 11.772 0.279 -0.569 1.00 0.00 N ATOM 35 CA LYS A 3 10.905 -0.728 0.029 1.00 0.00 C ATOM 36 C LYS A 3 9.742 -0.142 0.809 1.00 0.00 C ATOM 37 O LYS A 3 8.585 -0.317 0.422 1.00 0.00 O ATOM 38 CB LYS A 3 11.699 -1.659 0.931 1.00 0.00 C ATOM 39 CG LYS A 3 12.771 -2.458 0.229 1.00 0.00 C ATOM 40 CD LYS A 3 13.501 -3.341 1.218 1.00 0.00 C ATOM 41 CE LYS A 3 14.555 -4.178 0.536 1.00 0.00 C ATOM 42 NZ LYS A 3 15.260 -5.052 1.490 1.00 0.00 N1+ ATOM 0 H LYS A 3 12.643 0.452 -0.067 1.00 0.00 H new ATOM 0 HA LYS A 3 10.484 -1.286 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.164 -1.068 1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.008 -2.350 1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.324 -3.070 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.477 -1.784 -0.257 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.966 -2.723 1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.787 -3.992 1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.090 -4.787 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.274 -3.525 0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.976 -5.611 0.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.724 -4.470 2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.578 -5.692 1.944 1.00 0.00 H new ATOM 56 N LEU A 4 10.037 0.602 1.866 1.00 0.00 N ATOM 57 CA LEU A 4 8.986 1.106 2.758 1.00 0.00 C ATOM 58 C LEU A 4 7.975 2.003 2.068 1.00 0.00 C ATOM 59 O LEU A 4 6.808 1.981 2.422 1.00 0.00 O ATOM 60 CB LEU A 4 9.509 1.764 4.055 1.00 0.00 C ATOM 61 CG LEU A 4 10.513 2.908 3.916 1.00 0.00 C ATOM 62 CD1 LEU A 4 10.408 3.826 5.112 1.00 0.00 C ATOM 63 CD2 LEU A 4 11.918 2.354 3.864 1.00 0.00 C ATOM 0 H LEU A 4 10.984 0.872 2.131 1.00 0.00 H new ATOM 0 HA LEU A 4 8.463 0.198 3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.650 2.138 4.612 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.969 0.986 4.664 1.00 0.00 H new ATOM 0 HG LEU A 4 10.293 3.456 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.125 4.640 5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.399 4.236 5.169 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.624 3.265 6.021 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.629 3.174 3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.126 1.802 4.781 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.014 1.685 3.009 1.00 0.00 H new ATOM 75 N LEU A 5 8.400 2.749 1.056 1.00 0.00 N ATOM 76 CA LEU A 5 7.475 3.627 0.350 1.00 0.00 C ATOM 77 C LEU A 5 6.457 2.811 -0.440 1.00 0.00 C ATOM 78 O LEU A 5 5.270 3.153 -0.488 1.00 0.00 O ATOM 79 CB LEU A 5 8.206 4.576 -0.596 1.00 0.00 C ATOM 80 CG LEU A 5 7.314 5.562 -1.363 1.00 0.00 C ATOM 81 CD1 LEU A 5 6.689 6.581 -0.425 1.00 0.00 C ATOM 82 CD2 LEU A 5 8.090 6.249 -2.457 1.00 0.00 C ATOM 0 H LEU A 5 9.360 2.765 0.711 1.00 0.00 H new ATOM 0 HA LEU A 5 6.960 4.222 1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.935 5.146 -0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.765 3.981 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 5 6.507 4.992 -1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.063 7.266 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.079 6.066 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.476 7.143 0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.437 6.943 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.925 6.798 -2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.471 5.504 -3.156 1.00 0.00 H new ATOM 94 N LYS A 6 6.910 1.717 -1.027 1.00 0.00 N ATOM 95 CA LYS A 6 6.041 0.884 -1.827 1.00 0.00 C ATOM 96 C LYS A 6 5.173 0.019 -0.937 1.00 0.00 C ATOM 97 O LYS A 6 4.037 -0.291 -1.285 1.00 0.00 O ATOM 98 CB LYS A 6 6.837 0.031 -2.817 1.00 0.00 C ATOM 99 CG LYS A 6 7.690 0.836 -3.792 1.00 0.00 C ATOM 100 CD LYS A 6 6.869 1.787 -4.644 1.00 0.00 C ATOM 101 CE LYS A 6 7.769 2.578 -5.572 1.00 0.00 C ATOM 102 NZ LYS A 6 7.013 3.503 -6.434 1.00 0.00 N1+ ATOM 0 H LYS A 6 7.873 1.388 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 6 5.393 1.537 -2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.484 -0.645 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.143 -0.589 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.433 1.405 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.235 0.151 -4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.139 1.225 -5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.309 2.468 -4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.489 3.143 -4.981 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.339 1.889 -6.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.672 4.021 -7.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.344 2.963 -7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.489 4.179 -5.842 1.00 0.00 H new ATOM 116 N ARG A 7 5.700 -0.358 0.218 1.00 0.00 N ATOM 117 CA ARG A 7 4.923 -1.117 1.189 1.00 0.00 C ATOM 118 C ARG A 7 3.835 -0.222 1.759 1.00 0.00 C ATOM 119 O ARG A 7 2.680 -0.632 1.896 1.00 0.00 O ATOM 120 CB ARG A 7 5.800 -1.665 2.311 1.00 0.00 C ATOM 121 CG ARG A 7 6.921 -2.568 1.840 1.00 0.00 C ATOM 122 CD ARG A 7 7.658 -3.178 3.011 1.00 0.00 C ATOM 123 NE ARG A 7 6.794 -4.081 3.783 1.00 0.00 N ATOM 124 CZ ARG A 7 7.157 -4.776 4.861 1.00 0.00 C ATOM 125 NH1 ARG A 7 8.370 -4.624 5.384 1.00 0.00 N1+ ATOM 126 NH2 ARG A 7 6.298 -5.620 5.416 1.00 0.00 N ATOM 0 H ARG A 7 6.657 -0.153 0.506 1.00 0.00 H new ATOM 0 HA ARG A 7 4.476 -1.973 0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.230 -0.829 2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.173 -2.218 3.010 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.514 -3.359 1.210 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.617 -1.998 1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.527 -3.727 2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.030 -2.385 3.661 1.00 0.00 H new ATOM 0 HE ARG A 7 5.830 -4.186 3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.030 -3.972 4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.640 -5.159 6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.366 -5.734 5.018 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.569 -6.155 6.241 1.00 0.00 H new ATOM 140 N LEU A 8 4.211 1.020 2.056 1.00 0.00 N ATOM 141 CA LEU A 8 3.273 2.026 2.514 1.00 0.00 C ATOM 142 C LEU A 8 2.206 2.225 1.453 1.00 0.00 C ATOM 143 O LEU A 8 1.022 2.228 1.752 1.00 0.00 O ATOM 144 CB LEU A 8 3.999 3.350 2.763 1.00 0.00 C ATOM 145 CG LEU A 8 3.138 4.526 3.220 1.00 0.00 C ATOM 146 CD1 LEU A 8 2.551 4.273 4.598 1.00 0.00 C ATOM 147 CD2 LEU A 8 3.943 5.805 3.202 1.00 0.00 C ATOM 0 H LEU A 8 5.173 1.351 1.984 1.00 0.00 H new ATOM 0 HA LEU A 8 2.815 1.695 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.770 3.180 3.514 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.508 3.638 1.843 1.00 0.00 H new ATOM 0 HG LEU A 8 2.307 4.632 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.943 5.127 4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.930 3.378 4.570 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.358 4.133 5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.316 6.634 3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.796 5.707 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.298 5.997 2.190 1.00 0.00 H new ATOM 159 N GLY A 9 2.651 2.338 0.205 1.00 0.00 N ATOM 160 CA GLY A 9 1.758 2.514 -0.926 1.00 0.00 C ATOM 161 C GLY A 9 0.776 1.372 -1.068 1.00 0.00 C ATOM 162 O GLY A 9 -0.390 1.588 -1.402 1.00 0.00 O ATOM 0 H GLY A 9 3.639 2.310 -0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.210 3.449 -0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.346 2.600 -1.840 1.00 0.00 H new ATOM 166 N LYS A 10 1.242 0.165 -0.786 1.00 0.00 N ATOM 167 CA LYS A 10 0.418 -1.029 -0.821 1.00 0.00 C ATOM 168 C LYS A 10 -0.717 -0.902 0.210 1.00 0.00 C ATOM 169 O LYS A 10 -1.862 -1.257 -0.060 1.00 0.00 O ATOM 170 CB LYS A 10 1.291 -2.262 -0.531 1.00 0.00 C ATOM 171 CG LYS A 10 0.584 -3.602 -0.641 1.00 0.00 C ATOM 172 CD LYS A 10 1.534 -4.743 -0.310 1.00 0.00 C ATOM 173 CE LYS A 10 0.858 -6.096 -0.435 1.00 0.00 C ATOM 174 NZ LYS A 10 1.752 -7.196 -0.032 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.212 -0.013 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.027 -1.145 -1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.135 -2.258 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.700 -2.168 0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.269 -3.625 0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.193 -3.730 -1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.395 -4.704 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.912 -4.618 0.705 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.039 -6.112 0.184 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.537 -6.248 -1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.253 -8.103 -0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.597 -7.197 -0.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.038 -7.065 0.959 1.00 0.00 H new ATOM 188 N LYS A 11 -0.392 -0.352 1.369 1.00 0.00 N ATOM 189 CA LYS A 11 -1.379 -0.129 2.423 1.00 0.00 C ATOM 190 C LYS A 11 -2.314 1.024 2.043 1.00 0.00 C ATOM 191 O LYS A 11 -3.522 0.967 2.288 1.00 0.00 O ATOM 192 CB LYS A 11 -0.688 0.173 3.761 1.00 0.00 C ATOM 193 CG LYS A 11 0.208 -0.945 4.284 1.00 0.00 C ATOM 194 CD LYS A 11 -0.582 -2.215 4.576 1.00 0.00 C ATOM 195 CE LYS A 11 0.312 -3.305 5.143 1.00 0.00 C ATOM 196 NZ LYS A 11 -0.439 -4.545 5.429 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.552 -0.049 1.608 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.968 -1.039 2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.089 1.077 3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.452 0.387 4.508 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.985 -1.161 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.711 -0.613 5.192 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.382 -1.994 5.283 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.055 -2.570 3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.113 -3.521 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.783 -2.947 6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.208 -5.262 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.187 -4.345 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.868 -4.902 4.551 1.00 0.00 H new ATOM 210 N ILE A 12 -1.747 2.054 1.426 1.00 0.00 N ATOM 211 CA ILE A 12 -2.503 3.231 0.976 1.00 0.00 C ATOM 212 C ILE A 12 -3.568 2.825 -0.044 1.00 0.00 C ATOM 213 O ILE A 12 -4.749 3.193 0.084 1.00 0.00 O ATOM 214 CB ILE A 12 -1.572 4.311 0.332 1.00 0.00 C ATOM 215 CG1 ILE A 12 -0.514 4.824 1.329 1.00 0.00 C ATOM 216 CG2 ILE A 12 -2.375 5.475 -0.244 1.00 0.00 C ATOM 217 CD1 ILE A 12 -1.070 5.472 2.581 1.00 0.00 C ATOM 0 H ILE A 12 -0.749 2.103 1.220 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.976 3.661 1.859 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.048 3.823 -0.490 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.121 3.988 1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.124 5.545 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.694 6.205 -0.683 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.053 5.104 -1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.951 5.948 0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.248 5.799 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.680 6.332 2.305 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.683 4.751 3.122 1.00 0.00 H new ATOM 229 N ARG A 13 -3.158 2.050 -1.041 1.00 0.00 N ATOM 230 CA ARG A 13 -4.078 1.610 -2.076 1.00 0.00 C ATOM 231 C ARG A 13 -5.089 0.623 -1.516 1.00 0.00 C ATOM 232 O ARG A 13 -6.241 0.592 -1.944 1.00 0.00 O ATOM 233 CB ARG A 13 -3.350 1.028 -3.301 1.00 0.00 C ATOM 234 CG ARG A 13 -2.506 -0.204 -3.041 1.00 0.00 C ATOM 235 CD ARG A 13 -1.946 -0.772 -4.334 1.00 0.00 C ATOM 236 NE ARG A 13 -3.019 -1.224 -5.235 1.00 0.00 N ATOM 237 CZ ARG A 13 -2.854 -2.004 -6.312 1.00 0.00 C ATOM 238 NH1 ARG A 13 -1.640 -2.308 -6.737 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -3.914 -2.438 -6.989 1.00 0.00 N ATOM 0 H ARG A 13 -2.201 1.716 -1.152 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.615 2.493 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.093 0.783 -4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.709 1.803 -3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.687 0.049 -2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.109 -0.961 -2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.344 -0.014 -4.835 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.283 -1.607 -4.108 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.968 -0.918 -5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.822 -1.948 -6.245 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.521 -2.902 -7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.853 -2.177 -6.688 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.788 -3.032 -7.809 1.00 0.00 H new ATOM 253 N LEU A 14 -4.662 -0.152 -0.522 1.00 0.00 N ATOM 254 CA LEU A 14 -5.534 -1.099 0.135 1.00 0.00 C ATOM 255 C LEU A 14 -6.668 -0.358 0.817 1.00 0.00 C ATOM 256 O LEU A 14 -7.815 -0.711 0.654 1.00 0.00 O ATOM 257 CB LEU A 14 -4.761 -1.937 1.155 1.00 0.00 C ATOM 258 CG LEU A 14 -5.563 -3.003 1.905 1.00 0.00 C ATOM 259 CD1 LEU A 14 -6.080 -4.077 0.954 1.00 0.00 C ATOM 260 CD2 LEU A 14 -4.723 -3.615 3.002 1.00 0.00 C ATOM 0 H LEU A 14 -3.709 -0.136 -0.158 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.943 -1.775 -0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.937 -2.429 0.639 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.320 -1.262 1.888 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.429 -2.521 2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.646 -4.820 1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.727 -3.619 0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.238 -4.561 0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.306 -4.372 3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.837 -4.077 2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.420 -2.838 3.704 1.00 0.00 H new ATOM 272 N ALA A 15 -6.330 0.703 1.530 1.00 0.00 N ATOM 273 CA ALA A 15 -7.318 1.514 2.224 1.00 0.00 C ATOM 274 C ALA A 15 -8.270 2.197 1.235 1.00 0.00 C ATOM 275 O ALA A 15 -9.463 2.314 1.490 1.00 0.00 O ATOM 276 CB ALA A 15 -6.631 2.541 3.113 1.00 0.00 C ATOM 0 H ALA A 15 -5.369 1.026 1.644 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.915 0.855 2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.384 3.140 3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.012 2.029 3.849 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.005 3.191 2.502 1.00 0.00 H new ATOM 282 N ALA A 16 -7.744 2.596 0.089 1.00 0.00 N ATOM 283 CA ALA A 16 -8.542 3.263 -0.940 1.00 0.00 C ATOM 284 C ALA A 16 -9.522 2.289 -1.598 1.00 0.00 C ATOM 285 O ALA A 16 -10.620 2.667 -2.021 1.00 0.00 O ATOM 286 CB ALA A 16 -7.635 3.885 -1.985 1.00 0.00 C ATOM 0 H ALA A 16 -6.762 2.471 -0.158 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.123 4.051 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.241 4.378 -2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.982 4.617 -1.510 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.030 3.107 -2.451 1.00 0.00 H new ATOM 292 N ALA A 17 -9.116 1.047 -1.699 1.00 0.00 N ATOM 293 CA ALA A 17 -9.951 0.003 -2.262 1.00 0.00 C ATOM 294 C ALA A 17 -10.890 -0.574 -1.206 1.00 0.00 C ATOM 295 O ALA A 17 -11.938 -1.135 -1.531 1.00 0.00 O ATOM 296 CB ALA A 17 -9.096 -1.092 -2.871 1.00 0.00 C ATOM 0 H ALA A 17 -8.197 0.727 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.560 0.445 -3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.740 -1.866 -3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.475 -0.671 -3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.458 -1.526 -2.101 1.00 0.00 H new ATOM 302 N PHE A 18 -10.493 -0.442 0.048 1.00 0.00 N ATOM 303 CA PHE A 18 -11.232 -0.965 1.189 1.00 0.00 C ATOM 304 C PHE A 18 -12.579 -0.255 1.338 1.00 0.00 C ATOM 305 O PHE A 18 -13.586 -0.877 1.680 1.00 0.00 O ATOM 306 CB PHE A 18 -10.382 -0.803 2.466 1.00 0.00 C ATOM 307 CG PHE A 18 -10.870 -1.558 3.673 1.00 0.00 C ATOM 308 CD1 PHE A 18 -11.654 -0.943 4.636 1.00 0.00 C ATOM 309 CD2 PHE A 18 -10.520 -2.886 3.850 1.00 0.00 C ATOM 310 CE1 PHE A 18 -12.077 -1.644 5.749 1.00 0.00 C ATOM 311 CE2 PHE A 18 -10.944 -3.588 4.958 1.00 0.00 C ATOM 312 CZ PHE A 18 -11.723 -2.965 5.909 1.00 0.00 C ATOM 0 H PHE A 18 -9.633 0.040 0.309 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.435 -2.024 1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.364 -1.124 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.335 0.257 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -11.937 0.092 4.516 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.907 -3.378 3.110 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -12.686 -1.155 6.495 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -10.666 -4.624 5.081 1.00 0.00 H new ATOM 0 HZ PHE A 18 -12.055 -3.512 6.779 1.00 0.00 H new ATOM 322 N LYS A 19 -12.592 1.035 1.082 1.00 0.00 N ATOM 323 CA LYS A 19 -13.815 1.815 1.161 1.00 0.00 C ATOM 324 C LYS A 19 -14.624 1.646 -0.106 1.00 0.00 C ATOM 325 O LYS A 19 -15.536 0.785 -0.134 1.00 0.00 O ATOM 326 CB LYS A 19 -13.548 3.312 1.424 1.00 0.00 C ATOM 327 CG LYS A 19 -13.162 3.689 2.854 1.00 0.00 C ATOM 328 CD LYS A 19 -11.832 3.114 3.287 1.00 0.00 C ATOM 329 CE LYS A 19 -11.466 3.544 4.693 1.00 0.00 C ATOM 330 NZ LYS A 19 -11.368 5.018 4.821 1.00 0.00 N1+ ATOM 331 OXT LYS A 19 -14.338 2.341 -1.103 1.00 0.00 O ATOM 0 H LYS A 19 -11.766 1.571 0.816 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.381 1.436 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.751 3.640 0.757 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.443 3.872 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.125 4.775 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.939 3.343 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.873 2.026 3.238 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.054 3.435 2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.214 3.169 5.392 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.514 3.093 4.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.862 5.257 5.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.850 5.404 4.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.323 5.428 4.849 1.00 0.00 H new TER 345 LYS A 19