USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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 ARG N :NH3+ 146:sc= 0.00298 (180deg=-0.675) USER MOD Single : A 2 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.0025) USER MOD Single : A 4 LYS NZ :NH3+ -121:sc= -0.0185 (180deg=-0.429) USER MOD Single : A 8 GLN : amide:sc= -3.49! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.836 X(o=-0.84,f=-1.2) USER MOD Single : A 12 MET CE :methyl -107:sc= -1.42 (180deg=-4.59!) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -2.31 (180deg=-3.65!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.230 15.807 -3.385 1.00 0.00 N ATOM 2 CA ARG A 1 3.611 14.829 -4.328 1.00 0.00 C ATOM 3 C ARG A 1 3.056 13.631 -3.566 1.00 0.00 C ATOM 4 O ARG A 1 2.859 13.678 -2.368 1.00 0.00 O ATOM 5 CB ARG A 1 4.736 14.399 -5.270 1.00 0.00 C ATOM 6 CG ARG A 1 5.905 13.862 -4.452 1.00 0.00 C ATOM 7 CD ARG A 1 6.625 12.788 -5.261 1.00 0.00 C ATOM 8 NE ARG A 1 7.388 13.531 -6.302 1.00 0.00 N ATOM 9 CZ ARG A 1 8.204 12.891 -7.096 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.788 11.842 -7.750 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.434 13.303 -7.235 1.00 0.00 N ATOM 0 H1 ARG A 1 5.046 16.261 -3.842 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.530 16.531 -3.127 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.546 15.310 -2.528 1.00 0.00 H new ATOM 0 HA ARG A 1 2.776 15.267 -4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.377 13.633 -5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.060 15.245 -5.876 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.593 14.670 -4.203 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.546 13.447 -3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.291 12.199 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.917 12.093 -5.712 1.00 0.00 H new ATOM 0 HE ARG A 1 7.273 14.540 -6.395 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.826 11.522 -7.641 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.425 11.342 -8.370 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.758 14.124 -6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.072 12.804 -7.855 1.00 0.00 H new ATOM 27 N GLN A 2 2.764 12.574 -4.266 1.00 0.00 N ATOM 28 CA GLN A 2 2.177 11.382 -3.613 1.00 0.00 C ATOM 29 C GLN A 2 2.980 10.127 -3.937 1.00 0.00 C ATOM 30 O GLN A 2 4.170 10.169 -4.172 1.00 0.00 O ATOM 31 CB GLN A 2 0.783 11.304 -4.227 1.00 0.00 C ATOM 32 CG GLN A 2 0.038 12.611 -3.965 1.00 0.00 C ATOM 33 CD GLN A 2 -0.423 12.636 -2.513 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.087 13.535 -1.768 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.187 11.677 -2.081 1.00 0.00 N ATOM 0 H GLN A 2 2.909 12.487 -5.272 1.00 0.00 H new ATOM 0 HA GLN A 2 2.168 11.453 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.856 11.123 -5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.232 10.467 -3.799 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.688 13.462 -4.169 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.819 12.697 -4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.466 10.925 -2.711 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.507 11.677 -1.113 1.00 0.00 H new ATOM 44 N ILE A 3 2.318 9.012 -3.914 1.00 0.00 N ATOM 45 CA ILE A 3 2.965 7.705 -4.176 1.00 0.00 C ATOM 46 C ILE A 3 3.913 7.340 -3.018 1.00 0.00 C ATOM 47 O ILE A 3 4.952 6.742 -3.206 1.00 0.00 O ATOM 48 CB ILE A 3 3.701 7.794 -5.522 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.703 7.519 -6.651 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.793 6.719 -5.592 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.414 8.303 -6.419 1.00 0.00 C ATOM 0 H ILE A 3 1.319 8.951 -3.717 1.00 0.00 H new ATOM 0 HA ILE A 3 2.221 6.910 -4.236 1.00 0.00 H new ATOM 0 HB ILE A 3 4.143 8.785 -5.621 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.140 7.800 -7.609 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.484 6.452 -6.701 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.311 6.788 -6.549 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.506 6.871 -4.782 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.339 5.733 -5.495 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.713 8.099 -7.228 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.970 8.001 -5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.637 9.370 -6.392 1.00 0.00 H new ATOM 63 N LYS A 4 3.536 7.644 -1.807 1.00 0.00 N ATOM 64 CA LYS A 4 4.403 7.247 -0.657 1.00 0.00 C ATOM 65 C LYS A 4 3.627 6.241 0.171 1.00 0.00 C ATOM 66 O LYS A 4 4.109 5.184 0.529 1.00 0.00 O ATOM 67 CB LYS A 4 4.707 8.496 0.185 1.00 0.00 C ATOM 68 CG LYS A 4 3.951 9.700 -0.340 1.00 0.00 C ATOM 69 CD LYS A 4 4.706 10.239 -1.542 1.00 0.00 C ATOM 70 CE LYS A 4 5.968 10.924 -1.040 1.00 0.00 C ATOM 71 NZ LYS A 4 6.836 11.072 -2.242 1.00 0.00 N ATOM 0 H LYS A 4 2.680 8.142 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 4 5.342 6.811 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.433 8.314 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.778 8.699 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.936 9.420 -0.622 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.868 10.465 0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.959 9.429 -2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.086 10.943 -2.096 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.740 11.893 -0.597 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.459 10.329 -0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.737 10.578 -2.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.357 10.660 -3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.020 12.081 -2.415 1.00 0.00 H new ATOM 85 N ILE A 5 2.406 6.578 0.454 1.00 0.00 N ATOM 86 CA ILE A 5 1.529 5.683 1.234 1.00 0.00 C ATOM 87 C ILE A 5 0.277 5.346 0.418 1.00 0.00 C ATOM 88 O ILE A 5 -0.482 4.468 0.759 1.00 0.00 O ATOM 89 CB ILE A 5 1.170 6.485 2.484 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.477 7.793 2.084 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.441 6.803 3.276 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.953 7.492 1.631 1.00 0.00 C ATOM 0 H ILE A 5 1.973 7.456 0.169 1.00 0.00 H new ATOM 0 HA ILE A 5 2.005 4.736 1.487 1.00 0.00 H new ATOM 0 HB ILE A 5 0.494 5.895 3.103 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.465 8.484 2.927 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.030 8.280 1.281 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.181 7.375 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.928 5.874 3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.120 7.387 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.448 8.421 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.929 6.816 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.503 7.024 2.448 1.00 0.00 H new ATOM 104 N TRP A 6 0.068 6.056 -0.652 1.00 0.00 N ATOM 105 CA TRP A 6 -1.102 5.848 -1.529 1.00 0.00 C ATOM 106 C TRP A 6 -1.413 4.367 -1.742 1.00 0.00 C ATOM 107 O TRP A 6 -2.038 3.728 -0.921 1.00 0.00 O ATOM 108 CB TRP A 6 -0.645 6.517 -2.833 1.00 0.00 C ATOM 109 CG TRP A 6 0.611 5.856 -3.354 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.767 5.614 -2.674 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.820 5.323 -4.681 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.669 5.009 -3.532 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.122 4.799 -4.779 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.002 5.264 -5.788 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.589 4.234 -5.957 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.448 4.689 -6.988 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.752 4.175 -7.071 1.00 0.00 C ATOM 0 H TRP A 6 0.691 6.802 -0.962 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.025 6.257 -1.118 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.436 6.449 -3.580 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.460 7.577 -2.660 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.949 5.855 -1.637 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.621 4.751 -3.273 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.003 5.665 -5.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.594 3.842 -6.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.208 4.642 -7.845 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.105 3.736 -7.993 1.00 0.00 H new ATOM 128 N PHE A 7 -0.977 3.817 -2.835 1.00 0.00 N ATOM 129 CA PHE A 7 -1.220 2.397 -3.109 1.00 0.00 C ATOM 130 C PHE A 7 -0.656 1.556 -1.964 1.00 0.00 C ATOM 131 O PHE A 7 -0.935 0.390 -1.851 1.00 0.00 O ATOM 132 CB PHE A 7 -0.535 2.166 -4.459 1.00 0.00 C ATOM 133 CG PHE A 7 0.962 2.022 -4.345 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.659 2.498 -3.231 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.655 1.409 -5.391 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.044 2.359 -3.170 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.040 1.269 -5.332 1.00 0.00 C ATOM 138 CZ PHE A 7 3.737 1.745 -4.220 1.00 0.00 C ATOM 0 H PHE A 7 -0.453 4.309 -3.559 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.270 2.111 -3.167 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.947 1.268 -4.920 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.764 2.999 -5.124 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.126 2.972 -2.420 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.114 1.041 -6.251 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.585 2.726 -2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.572 0.794 -6.143 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.811 1.640 -4.170 1.00 0.00 H new ATOM 148 N GLN A 8 0.086 2.176 -1.071 1.00 0.00 N ATOM 149 CA GLN A 8 0.596 1.452 0.105 1.00 0.00 C ATOM 150 C GLN A 8 -0.613 1.232 0.995 1.00 0.00 C ATOM 151 O GLN A 8 -0.774 0.207 1.626 1.00 0.00 O ATOM 152 CB GLN A 8 1.609 2.400 0.742 1.00 0.00 C ATOM 153 CG GLN A 8 1.357 2.501 2.240 1.00 0.00 C ATOM 154 CD GLN A 8 1.630 1.156 2.914 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.713 0.615 2.805 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.680 0.591 3.609 1.00 0.00 N ATOM 0 H GLN A 8 0.353 3.159 -1.121 1.00 0.00 H new ATOM 0 HA GLN A 8 1.072 0.493 -0.098 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.621 2.040 0.559 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.534 3.387 0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.998 3.269 2.673 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.326 2.805 2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.227 1.048 3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.845 -0.307 4.063 1.00 0.00 H new ATOM 165 N ASN A 9 -1.492 2.201 1.002 1.00 0.00 N ATOM 166 CA ASN A 9 -2.736 2.065 1.808 1.00 0.00 C ATOM 167 C ASN A 9 -3.666 1.096 1.099 1.00 0.00 C ATOM 168 O ASN A 9 -4.508 0.460 1.694 1.00 0.00 O ATOM 169 CB ASN A 9 -3.335 3.460 1.876 1.00 0.00 C ATOM 170 CG ASN A 9 -2.750 4.223 3.059 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.439 4.512 4.017 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.498 4.563 3.030 1.00 0.00 N ATOM 0 H ASN A 9 -1.400 3.076 0.486 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.558 1.678 2.811 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.131 3.997 0.950 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.419 3.395 1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.090 5.074 3.813 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.922 4.319 2.224 1.00 0.00 H new ATOM 179 N ARG A 10 -3.464 0.948 -0.166 1.00 0.00 N ATOM 180 CA ARG A 10 -4.243 -0.028 -0.958 1.00 0.00 C ATOM 181 C ARG A 10 -3.411 -1.313 -0.963 1.00 0.00 C ATOM 182 O ARG A 10 -3.883 -2.396 -1.245 1.00 0.00 O ATOM 183 CB ARG A 10 -4.349 0.636 -2.333 1.00 0.00 C ATOM 184 CG ARG A 10 -3.389 -0.011 -3.339 1.00 0.00 C ATOM 185 CD ARG A 10 -3.532 0.680 -4.695 1.00 0.00 C ATOM 186 NE ARG A 10 -4.785 0.124 -5.279 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.737 -0.909 -6.080 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.806 -1.814 -5.934 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.623 -1.036 -7.030 1.00 0.00 N ATOM 0 H ARG A 10 -2.774 1.475 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.239 -0.281 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.372 0.556 -2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.124 1.699 -2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.362 0.072 -2.983 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.608 -1.074 -3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.595 1.762 -4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.673 0.476 -5.335 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.684 0.551 -5.053 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.112 -1.717 -5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.773 -2.618 -6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.351 -0.331 -7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.588 -1.841 -7.656 1.00 0.00 H new ATOM 203 N ARG A 11 -2.163 -1.161 -0.595 1.00 0.00 N ATOM 204 CA ARG A 11 -1.227 -2.303 -0.496 1.00 0.00 C ATOM 205 C ARG A 11 -1.468 -2.981 0.829 1.00 0.00 C ATOM 206 O ARG A 11 -1.571 -4.184 0.919 1.00 0.00 O ATOM 207 CB ARG A 11 0.162 -1.663 -0.490 1.00 0.00 C ATOM 208 CG ARG A 11 1.117 -2.478 -1.351 1.00 0.00 C ATOM 209 CD ARG A 11 2.553 -2.066 -1.044 1.00 0.00 C ATOM 210 NE ARG A 11 2.711 -0.746 -1.712 1.00 0.00 N ATOM 211 CZ ARG A 11 3.904 -0.278 -1.961 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.555 -0.681 -3.019 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.447 0.588 -1.151 1.00 0.00 N ATOM 0 H ARG A 11 -1.750 -0.260 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.341 -3.032 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.102 -0.642 -0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.540 -1.605 0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.983 -3.542 -1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.899 -2.318 -2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.724 -1.991 0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.266 -2.794 -1.430 1.00 0.00 H new ATOM 0 HE ARG A 11 1.887 -0.206 -1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.131 -1.361 -3.650 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.487 -0.316 -3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.940 0.900 -0.323 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.379 0.954 -1.346 1.00 0.00 H new ATOM 227 N MET A 12 -1.580 -2.195 1.862 1.00 0.00 N ATOM 228 CA MET A 12 -1.840 -2.767 3.198 1.00 0.00 C ATOM 229 C MET A 12 -3.035 -3.718 3.087 1.00 0.00 C ATOM 230 O MET A 12 -3.146 -4.708 3.782 1.00 0.00 O ATOM 231 CB MET A 12 -2.155 -1.562 4.076 1.00 0.00 C ATOM 232 CG MET A 12 -3.521 -1.036 3.700 1.00 0.00 C ATOM 233 SD MET A 12 -3.886 0.466 4.642 1.00 0.00 S ATOM 234 CE MET A 12 -5.162 -0.243 5.713 1.00 0.00 C ATOM 0 H MET A 12 -1.501 -1.178 1.832 1.00 0.00 H new ATOM 0 HA MET A 12 -1.008 -3.338 3.610 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.135 -1.845 5.128 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.401 -0.787 3.940 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.556 -0.823 2.632 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.279 -1.793 3.899 1.00 0.00 H new ATOM 0 HE1 MET A 12 -6.141 0.126 5.406 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.142 -1.330 5.632 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.973 0.048 6.746 1.00 0.00 H new ATOM 244 N LYS A 13 -3.909 -3.403 2.172 1.00 0.00 N ATOM 245 CA LYS A 13 -5.117 -4.241 1.915 1.00 0.00 C ATOM 246 C LYS A 13 -4.726 -5.460 1.082 1.00 0.00 C ATOM 247 O LYS A 13 -5.357 -5.767 0.089 1.00 0.00 O ATOM 248 CB LYS A 13 -6.032 -3.337 1.097 1.00 0.00 C ATOM 249 CG LYS A 13 -6.159 -2.001 1.803 1.00 0.00 C ATOM 250 CD LYS A 13 -6.545 -2.221 3.272 1.00 0.00 C ATOM 251 CE LYS A 13 -7.956 -2.785 3.353 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.791 -4.260 3.502 1.00 0.00 N ATOM 0 H LYS A 13 -3.835 -2.579 1.576 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.585 -4.600 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.626 -3.197 0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.013 -3.798 0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.216 -1.457 1.743 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.912 -1.388 1.308 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.841 -2.907 3.744 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.488 -1.279 3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.498 -2.364 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.527 -2.543 2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.650 -4.664 3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.633 -4.688 2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.975 -4.458 4.116 1.00 0.00 H new ATOM 266 N TRP A 14 -3.654 -6.115 1.430 1.00 0.00 N ATOM 267 CA TRP A 14 -3.194 -7.246 0.610 1.00 0.00 C ATOM 268 C TRP A 14 -3.288 -8.598 1.306 1.00 0.00 C ATOM 269 O TRP A 14 -3.933 -8.773 2.320 1.00 0.00 O ATOM 270 CB TRP A 14 -1.738 -6.914 0.367 1.00 0.00 C ATOM 271 CG TRP A 14 -1.558 -6.579 -1.031 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.918 -5.451 -1.627 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.978 -7.417 -1.999 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.552 -5.539 -2.971 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.959 -6.770 -3.238 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.466 -8.683 -1.875 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.420 -7.403 -4.360 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.071 -9.337 -2.971 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.100 -8.702 -4.226 1.00 0.00 C ATOM 0 H TRP A 14 -3.083 -5.908 2.249 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.809 -7.352 -0.284 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.432 -6.079 0.997 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.108 -7.763 0.635 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.408 -4.612 -1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.699 -4.803 -3.662 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.482 -9.175 -0.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.403 -6.902 -5.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.468 -10.336 -2.862 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.520 -9.210 -5.082 1.00 0.00 H new ATOM 290 N LYS A 15 -2.616 -9.552 0.721 1.00 0.00 N ATOM 291 CA LYS A 15 -2.590 -10.935 1.255 1.00 0.00 C ATOM 292 C LYS A 15 -1.132 -11.385 1.413 1.00 0.00 C ATOM 293 O LYS A 15 -0.849 -12.554 1.583 1.00 0.00 O ATOM 294 CB LYS A 15 -3.300 -11.811 0.207 1.00 0.00 C ATOM 295 CG LYS A 15 -3.227 -11.171 -1.186 1.00 0.00 C ATOM 296 CD LYS A 15 -4.211 -9.999 -1.266 1.00 0.00 C ATOM 297 CE LYS A 15 -5.378 -10.363 -2.185 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.372 -9.325 -3.253 1.00 0.00 N ATOM 0 H LYS A 15 -2.069 -9.421 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.079 -11.008 2.227 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.840 -12.799 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.343 -11.952 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.214 -10.822 -1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.465 -11.911 -1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.582 -9.756 -0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.703 -9.111 -1.642 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.252 -11.361 -2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.323 -10.363 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.147 -9.510 -3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.501 -8.386 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.464 -9.353 -3.759 1.00 0.00 H new ATOM 312 N LYS A 16 -0.204 -10.459 1.336 1.00 0.00 N ATOM 313 CA LYS A 16 1.244 -10.815 1.459 1.00 0.00 C ATOM 314 C LYS A 16 1.480 -11.729 2.666 1.00 0.00 C ATOM 315 O LYS A 16 2.287 -12.636 2.549 1.00 0.00 O ATOM 316 CB LYS A 16 1.969 -9.483 1.653 1.00 0.00 C ATOM 317 CG LYS A 16 1.786 -8.592 0.415 1.00 0.00 C ATOM 318 CD LYS A 16 2.180 -9.341 -0.868 1.00 0.00 C ATOM 319 CE LYS A 16 3.583 -9.939 -0.715 1.00 0.00 C ATOM 320 NZ LYS A 16 3.977 -10.353 -2.090 1.00 0.00 N ATOM 321 OXT LYS A 16 0.849 -11.505 3.687 1.00 0.00 O ATOM 0 H LYS A 16 -0.391 -9.467 1.192 1.00 0.00 H new ATOM 0 HA LYS A 16 1.602 -11.355 0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.581 -8.975 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.030 -9.661 1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.748 -8.268 0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.394 -7.693 0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.459 -10.132 -1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.157 -8.660 -1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.281 -9.208 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.578 -10.789 -0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.928 -10.773 -2.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.298 -11.054 -2.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.980 -9.522 -2.715 1.00 0.00 H new TER 335 LYS A 16