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+ -117:sc= 0.0874 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.033) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.51! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.3) USER MOD Single : A 12 MET CE :methyl -103:sc= -0.127 (180deg=-1.82!) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -2.23 (180deg=-3.47!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= 0.0298 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.706 15.986 -3.172 1.00 0.00 N ATOM 2 CA ARG A 1 3.626 14.853 -4.137 1.00 0.00 C ATOM 3 C ARG A 1 3.032 13.625 -3.461 1.00 0.00 C ATOM 4 O ARG A 1 2.779 13.614 -2.271 1.00 0.00 O ATOM 5 CB ARG A 1 5.070 14.595 -4.571 1.00 0.00 C ATOM 6 CG ARG A 1 5.085 13.716 -5.822 1.00 0.00 C ATOM 7 CD ARG A 1 6.466 13.787 -6.468 1.00 0.00 C ATOM 8 NE ARG A 1 7.356 12.998 -5.570 1.00 0.00 N ATOM 9 CZ ARG A 1 8.622 12.869 -5.857 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.306 13.903 -6.266 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.204 11.709 -5.734 1.00 0.00 N ATOM 0 H1 ARG A 1 3.100 16.765 -3.500 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.384 15.668 -2.236 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.690 16.317 -3.106 1.00 0.00 H new ATOM 0 HA ARG A 1 2.985 15.080 -4.989 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.573 15.541 -4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.620 14.107 -3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.845 12.685 -5.560 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.323 14.051 -6.526 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.452 13.370 -7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.808 14.818 -6.555 1.00 0.00 H new ATOM 0 HE ARG A 1 6.976 12.559 -4.732 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.850 14.811 -6.361 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.296 13.803 -6.491 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.669 10.902 -5.413 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.194 11.609 -5.959 1.00 0.00 H new ATOM 27 N GLN A 2 2.767 12.604 -4.224 1.00 0.00 N ATOM 28 CA GLN A 2 2.144 11.389 -3.657 1.00 0.00 C ATOM 29 C GLN A 2 2.965 10.142 -3.965 1.00 0.00 C ATOM 30 O GLN A 2 4.156 10.196 -4.192 1.00 0.00 O ATOM 31 CB GLN A 2 0.797 11.330 -4.366 1.00 0.00 C ATOM 32 CG GLN A 2 0.030 12.621 -4.096 1.00 0.00 C ATOM 33 CD GLN A 2 -0.516 12.586 -2.675 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.290 13.491 -1.897 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.232 11.566 -2.304 1.00 0.00 N ATOM 0 H GLN A 2 2.959 12.563 -5.225 1.00 0.00 H new ATOM 0 HA GLN A 2 2.066 11.425 -2.570 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.943 11.197 -5.438 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.224 10.472 -4.013 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.685 13.482 -4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.786 12.730 -4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.419 10.808 -2.961 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.607 11.524 -1.356 1.00 0.00 H new ATOM 44 N ILE A 3 2.313 9.023 -3.936 1.00 0.00 N ATOM 45 CA ILE A 3 2.970 7.719 -4.181 1.00 0.00 C ATOM 46 C ILE A 3 3.916 7.373 -3.015 1.00 0.00 C ATOM 47 O ILE A 3 4.970 6.799 -3.194 1.00 0.00 O ATOM 48 CB ILE A 3 3.711 7.798 -5.524 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.720 7.507 -6.655 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.810 6.730 -5.580 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.426 8.288 -6.438 1.00 0.00 C ATOM 0 H ILE A 3 1.313 8.957 -3.745 1.00 0.00 H new ATOM 0 HA ILE A 3 2.232 6.919 -4.235 1.00 0.00 H new ATOM 0 HB ILE A 3 4.148 8.791 -5.629 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.161 7.780 -7.614 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.506 6.439 -6.695 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.330 6.793 -6.536 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.519 6.895 -4.769 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.363 5.742 -5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.730 8.072 -7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.979 7.994 -5.488 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.644 9.356 -6.422 1.00 0.00 H new ATOM 63 N LYS A 4 3.523 7.669 -1.808 1.00 0.00 N ATOM 64 CA LYS A 4 4.388 7.291 -0.649 1.00 0.00 C ATOM 65 C LYS A 4 3.620 6.281 0.181 1.00 0.00 C ATOM 66 O LYS A 4 4.113 5.233 0.548 1.00 0.00 O ATOM 67 CB LYS A 4 4.670 8.551 0.185 1.00 0.00 C ATOM 68 CG LYS A 4 3.902 9.742 -0.356 1.00 0.00 C ATOM 69 CD LYS A 4 4.661 10.280 -1.556 1.00 0.00 C ATOM 70 CE LYS A 4 5.911 10.985 -1.050 1.00 0.00 C ATOM 71 NZ LYS A 4 6.809 11.090 -2.234 1.00 0.00 N ATOM 0 H LYS A 4 2.654 8.149 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 4 5.335 6.864 -0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.390 8.374 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.738 8.767 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.893 9.447 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.803 10.512 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.930 9.468 -2.231 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.037 10.972 -2.122 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.672 11.970 -0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.384 10.420 -0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.692 11.566 -1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.026 10.137 -2.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.337 11.640 -2.980 1.00 0.00 H new ATOM 85 N ILE A 5 2.391 6.604 0.453 1.00 0.00 N ATOM 86 CA ILE A 5 1.520 5.702 1.232 1.00 0.00 C ATOM 87 C ILE A 5 0.274 5.354 0.412 1.00 0.00 C ATOM 88 O ILE A 5 -0.480 4.470 0.753 1.00 0.00 O ATOM 89 CB ILE A 5 1.151 6.502 2.478 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.442 7.801 2.075 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.417 6.839 3.269 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.985 7.483 1.620 1.00 0.00 C ATOM 0 H ILE A 5 1.948 7.475 0.160 1.00 0.00 H new ATOM 0 HA ILE A 5 2.003 4.759 1.488 1.00 0.00 H new ATOM 0 HB ILE A 5 0.483 5.904 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.421 8.493 2.917 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.990 8.293 1.272 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.149 7.410 4.158 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.916 5.917 3.567 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.088 7.430 2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.490 8.406 1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.952 6.807 0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.530 7.010 2.437 1.00 0.00 H new ATOM 104 N TRP A 6 0.065 6.058 -0.663 1.00 0.00 N ATOM 105 CA TRP A 6 -1.099 5.840 -1.544 1.00 0.00 C ATOM 106 C TRP A 6 -1.403 4.357 -1.748 1.00 0.00 C ATOM 107 O TRP A 6 -2.019 3.719 -0.921 1.00 0.00 O ATOM 108 CB TRP A 6 -0.638 6.504 -2.850 1.00 0.00 C ATOM 109 CG TRP A 6 0.627 5.849 -3.361 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.780 5.620 -2.672 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.849 5.313 -4.684 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.693 5.020 -3.523 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.155 4.800 -4.772 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.033 5.245 -5.797 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.633 4.234 -5.946 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.496 4.669 -6.991 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.803 4.164 -7.065 1.00 0.00 C ATOM 0 H TRP A 6 0.685 6.806 -0.974 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.026 6.247 -1.141 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.424 6.426 -3.601 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.462 7.566 -2.682 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.953 5.866 -1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.646 4.772 -3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.971 5.639 -5.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.641 3.850 -5.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.154 4.615 -7.852 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.164 3.724 -7.983 1.00 0.00 H new ATOM 128 N PHE A 7 -0.970 3.806 -2.842 1.00 0.00 N ATOM 129 CA PHE A 7 -1.207 2.383 -3.109 1.00 0.00 C ATOM 130 C PHE A 7 -0.644 1.550 -1.955 1.00 0.00 C ATOM 131 O PHE A 7 -0.925 0.386 -1.834 1.00 0.00 O ATOM 132 CB PHE A 7 -0.514 2.148 -4.455 1.00 0.00 C ATOM 133 CG PHE A 7 0.984 2.013 -4.332 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.671 2.506 -3.220 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.687 1.392 -5.367 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.055 2.376 -3.149 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.073 1.261 -5.296 1.00 0.00 C ATOM 138 CZ PHE A 7 3.759 1.755 -4.187 1.00 0.00 C ATOM 0 H PHE A 7 -0.453 4.299 -3.570 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.256 2.092 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.918 1.245 -4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.745 2.976 -5.126 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.130 2.986 -2.418 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.154 1.012 -6.226 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.588 2.756 -2.290 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.614 0.779 -6.097 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.833 1.658 -4.129 1.00 0.00 H new ATOM 148 N GLN A 8 0.100 2.174 -1.068 1.00 0.00 N ATOM 149 CA GLN A 8 0.610 1.457 0.113 1.00 0.00 C ATOM 150 C GLN A 8 -0.600 1.233 1.002 1.00 0.00 C ATOM 151 O GLN A 8 -0.752 0.210 1.638 1.00 0.00 O ATOM 152 CB GLN A 8 1.617 2.412 0.749 1.00 0.00 C ATOM 153 CG GLN A 8 1.364 2.515 2.247 1.00 0.00 C ATOM 154 CD GLN A 8 1.643 1.173 2.924 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.727 0.634 2.816 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.697 0.609 3.624 1.00 0.00 N ATOM 0 H GLN A 8 0.369 3.156 -1.126 1.00 0.00 H new ATOM 0 HA GLN A 8 1.090 0.499 -0.086 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.632 2.058 0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.536 3.397 0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.001 3.287 2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.332 2.815 2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.212 1.064 3.713 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.866 -0.286 4.082 1.00 0.00 H new ATOM 165 N ASN A 9 -1.488 2.193 1.001 1.00 0.00 N ATOM 166 CA ASN A 9 -2.731 2.048 1.806 1.00 0.00 C ATOM 167 C ASN A 9 -3.652 1.069 1.099 1.00 0.00 C ATOM 168 O ASN A 9 -4.483 0.422 1.697 1.00 0.00 O ATOM 169 CB ASN A 9 -3.343 3.438 1.869 1.00 0.00 C ATOM 170 CG ASN A 9 -2.756 4.215 3.041 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.446 4.521 3.994 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.504 4.547 3.010 1.00 0.00 N ATOM 0 H ASN A 9 -1.405 3.066 0.480 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.550 1.666 2.811 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.152 3.971 0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.425 3.363 1.978 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.095 5.067 3.787 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.928 4.289 2.209 1.00 0.00 H new ATOM 179 N ARG A 10 -3.456 0.928 -0.168 1.00 0.00 N ATOM 180 CA ARG A 10 -4.228 -0.056 -0.958 1.00 0.00 C ATOM 181 C ARG A 10 -3.389 -1.336 -0.958 1.00 0.00 C ATOM 182 O ARG A 10 -3.852 -2.422 -1.248 1.00 0.00 O ATOM 183 CB ARG A 10 -4.336 0.604 -2.335 1.00 0.00 C ATOM 184 CG ARG A 10 -3.371 -0.041 -3.339 1.00 0.00 C ATOM 185 CD ARG A 10 -3.500 0.665 -4.688 1.00 0.00 C ATOM 186 NE ARG A 10 -4.735 0.103 -5.300 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.646 -0.726 -6.305 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.788 -1.707 -6.268 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.417 -0.572 -7.348 1.00 0.00 N ATOM 0 H ARG A 10 -2.776 1.466 -0.706 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.222 -0.315 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.358 0.518 -2.703 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.117 1.668 -2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.346 0.031 -2.974 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.596 -1.102 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.578 1.745 -4.562 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.629 0.479 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.650 0.365 -4.935 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.186 -1.827 -5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.719 -2.354 -7.053 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.088 0.196 -7.377 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.348 -1.219 -8.133 1.00 0.00 H new ATOM 203 N ARG A 11 -2.146 -1.178 -0.581 1.00 0.00 N ATOM 204 CA ARG A 11 -1.203 -2.314 -0.478 1.00 0.00 C ATOM 205 C ARG A 11 -1.438 -2.990 0.848 1.00 0.00 C ATOM 206 O ARG A 11 -1.532 -4.194 0.941 1.00 0.00 O ATOM 207 CB ARG A 11 0.182 -1.664 -0.478 1.00 0.00 C ATOM 208 CG ARG A 11 1.142 -2.474 -1.340 1.00 0.00 C ATOM 209 CD ARG A 11 2.574 -2.050 -1.036 1.00 0.00 C ATOM 210 NE ARG A 11 2.717 -0.726 -1.699 1.00 0.00 N ATOM 211 CZ ARG A 11 3.904 -0.258 -1.970 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.553 -0.693 -3.016 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.445 0.641 -1.195 1.00 0.00 N ATOM 0 H ARG A 11 -1.740 -0.275 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.314 -3.047 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.113 -0.644 -0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.562 -1.600 0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.016 -3.539 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.921 -2.318 -2.396 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.747 -1.977 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.293 -2.770 -1.427 1.00 0.00 H new ATOM 0 HE ARG A 11 1.887 -0.184 -1.942 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.132 -1.398 -3.621 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.481 -0.328 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.940 0.979 -0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.373 1.006 -1.408 1.00 0.00 H new ATOM 227 N MET A 12 -1.552 -2.203 1.880 1.00 0.00 N ATOM 228 CA MET A 12 -1.807 -2.774 3.217 1.00 0.00 C ATOM 229 C MET A 12 -3.003 -3.724 3.112 1.00 0.00 C ATOM 230 O MET A 12 -3.114 -4.711 3.813 1.00 0.00 O ATOM 231 CB MET A 12 -2.115 -1.568 4.095 1.00 0.00 C ATOM 232 CG MET A 12 -3.484 -1.042 3.730 1.00 0.00 C ATOM 233 SD MET A 12 -3.837 0.466 4.667 1.00 0.00 S ATOM 234 CE MET A 12 -4.815 -0.305 5.980 1.00 0.00 C ATOM 0 H MET A 12 -1.478 -1.186 1.848 1.00 0.00 H new ATOM 0 HA MET A 12 -0.975 -3.347 3.626 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.086 -1.849 5.148 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.362 -0.793 3.951 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.530 -0.835 2.661 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.241 -1.797 3.941 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.874 -0.114 5.805 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.636 -1.380 5.983 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.525 0.114 6.944 1.00 0.00 H new ATOM 244 N LYS A 13 -3.879 -3.413 2.199 1.00 0.00 N ATOM 245 CA LYS A 13 -5.089 -4.250 1.949 1.00 0.00 C ATOM 246 C LYS A 13 -4.714 -5.454 1.088 1.00 0.00 C ATOM 247 O LYS A 13 -5.365 -5.744 0.101 1.00 0.00 O ATOM 248 CB LYS A 13 -6.023 -3.335 1.165 1.00 0.00 C ATOM 249 CG LYS A 13 -6.130 -2.010 1.893 1.00 0.00 C ATOM 250 CD LYS A 13 -6.489 -2.252 3.365 1.00 0.00 C ATOM 251 CE LYS A 13 -7.900 -2.816 3.462 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.735 -4.292 3.589 1.00 0.00 N ATOM 0 H LYS A 13 -3.806 -2.592 1.599 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.537 -4.626 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.642 -3.182 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.007 -3.793 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.186 -1.470 1.824 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.890 -1.386 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.778 -2.946 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.420 -1.319 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.428 -2.405 4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.485 -2.562 2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.594 -4.703 4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.576 -4.706 2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.920 -4.499 4.201 1.00 0.00 H new ATOM 266 N TRP A 14 -3.638 -6.119 1.404 1.00 0.00 N ATOM 267 CA TRP A 14 -3.199 -7.240 0.557 1.00 0.00 C ATOM 268 C TRP A 14 -3.341 -8.604 1.223 1.00 0.00 C ATOM 269 O TRP A 14 -4.054 -8.788 2.189 1.00 0.00 O ATOM 270 CB TRP A 14 -1.732 -6.936 0.327 1.00 0.00 C ATOM 271 CG TRP A 14 -1.539 -6.554 -1.060 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.900 -5.408 -1.623 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.946 -7.356 -2.051 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.524 -5.450 -2.964 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.923 -6.667 -3.267 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.426 -8.622 -1.967 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.372 -7.254 -4.406 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.124 -9.234 -3.084 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.158 -8.554 -4.315 1.00 0.00 C ATOM 0 H TRP A 14 -3.049 -5.927 2.215 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.804 -7.311 -0.347 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.406 -6.132 0.987 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.125 -7.810 0.565 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.398 -4.587 -1.129 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.669 -4.693 -3.631 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.445 -9.147 -1.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.353 -6.719 -5.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.526 -10.233 -3.008 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.588 -9.027 -5.185 1.00 0.00 H new ATOM 290 N LYS A 15 -2.644 -9.559 0.672 1.00 0.00 N ATOM 291 CA LYS A 15 -2.677 -10.947 1.194 1.00 0.00 C ATOM 292 C LYS A 15 -1.254 -11.393 1.563 1.00 0.00 C ATOM 293 O LYS A 15 -1.045 -12.486 2.054 1.00 0.00 O ATOM 294 CB LYS A 15 -3.227 -11.824 0.050 1.00 0.00 C ATOM 295 CG LYS A 15 -3.074 -11.128 -1.312 1.00 0.00 C ATOM 296 CD LYS A 15 -4.094 -9.988 -1.437 1.00 0.00 C ATOM 297 CE LYS A 15 -5.157 -10.357 -2.473 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.290 -9.150 -3.338 1.00 0.00 N ATOM 0 H LYS A 15 -2.039 -9.428 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.297 -11.028 2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.699 -12.778 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.279 -12.045 0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.063 -10.735 -1.417 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.221 -11.849 -2.116 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.564 -9.800 -0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.590 -9.067 -1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.855 -11.228 -3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.104 -10.606 -1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.003 -9.327 -4.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.585 -8.338 -2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.375 -8.941 -3.786 1.00 0.00 H new ATOM 312 N LYS A 16 -0.272 -10.554 1.318 1.00 0.00 N ATOM 313 CA LYS A 16 1.141 -10.919 1.640 1.00 0.00 C ATOM 314 C LYS A 16 1.248 -11.477 3.064 1.00 0.00 C ATOM 315 O LYS A 16 2.056 -12.368 3.270 1.00 0.00 O ATOM 316 CB LYS A 16 1.925 -9.607 1.520 1.00 0.00 C ATOM 317 CG LYS A 16 2.797 -9.642 0.259 1.00 0.00 C ATOM 318 CD LYS A 16 2.289 -8.611 -0.755 1.00 0.00 C ATOM 319 CE LYS A 16 3.312 -7.482 -0.897 1.00 0.00 C ATOM 320 NZ LYS A 16 2.586 -6.393 -1.608 1.00 0.00 N ATOM 321 OXT LYS A 16 0.520 -11.005 3.921 1.00 0.00 O ATOM 0 H LYS A 16 -0.393 -9.628 0.907 1.00 0.00 H new ATOM 0 HA LYS A 16 1.523 -11.692 0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.237 -8.763 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.549 -9.463 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.834 -9.430 0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.776 -10.639 -0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.122 -9.088 -1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.330 -8.208 -0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.669 -7.148 0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.185 -7.809 -1.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.070 -6.181 -2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.611 -6.696 -1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.570 -5.540 -1.013 1.00 0.00 H new