USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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+ -131:sc= 0.0816 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.037) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.52! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.91 X(o=-0.91,f=-1.2) USER MOD Single : A 12 MET CE :methyl -105:sc= -0.227 (180deg=-2.15!) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.28 (180deg=-3.54!) 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 4.342 15.706 -3.841 1.00 0.00 N ATOM 2 CA ARG A 1 3.561 14.710 -4.628 1.00 0.00 C ATOM 3 C ARG A 1 3.150 13.538 -3.745 1.00 0.00 C ATOM 4 O ARG A 1 3.292 13.567 -2.538 1.00 0.00 O ATOM 5 CB ARG A 1 4.504 14.246 -5.739 1.00 0.00 C ATOM 6 CG ARG A 1 3.688 13.869 -6.977 1.00 0.00 C ATOM 7 CD ARG A 1 4.530 14.091 -8.226 1.00 0.00 C ATOM 8 NE ARG A 1 5.397 12.887 -8.315 1.00 0.00 N ATOM 9 CZ ARG A 1 5.775 12.438 -9.481 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.269 13.259 -10.367 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.658 11.169 -9.761 1.00 0.00 N ATOM 0 H1 ARG A 1 3.957 16.658 -4.006 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.277 15.477 -2.829 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.338 15.679 -4.138 1.00 0.00 H new ATOM 0 HA ARG A 1 2.642 15.137 -5.030 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.212 15.038 -5.984 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.088 13.390 -5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.376 12.826 -6.916 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.781 14.471 -7.025 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.904 14.195 -9.112 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.124 15.002 -8.147 1.00 0.00 H new ATOM 0 HE ARG A 1 5.697 12.411 -7.464 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.360 14.251 -10.148 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.564 12.909 -11.278 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.271 10.528 -9.069 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.953 10.818 -10.672 1.00 0.00 H new ATOM 27 N GLN A 2 2.604 12.522 -4.344 1.00 0.00 N ATOM 28 CA GLN A 2 2.132 11.353 -3.573 1.00 0.00 C ATOM 29 C GLN A 2 2.945 10.108 -3.918 1.00 0.00 C ATOM 30 O GLN A 2 4.131 10.168 -4.171 1.00 0.00 O ATOM 31 CB GLN A 2 0.682 11.199 -4.025 1.00 0.00 C ATOM 32 CG GLN A 2 -0.053 12.525 -3.837 1.00 0.00 C ATOM 33 CD GLN A 2 -0.495 12.647 -2.386 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.199 13.621 -1.723 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.197 11.686 -1.862 1.00 0.00 N ATOM 0 H GLN A 2 2.464 12.455 -5.352 1.00 0.00 H new ATOM 0 HA GLN A 2 2.233 11.482 -2.495 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.646 10.896 -5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.192 10.414 -3.449 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.599 13.357 -4.103 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.918 12.573 -4.499 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.443 10.870 -2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.502 11.748 -0.890 1.00 0.00 H new ATOM 44 N ILE A 3 2.301 8.982 -3.888 1.00 0.00 N ATOM 45 CA ILE A 3 2.965 7.688 -4.163 1.00 0.00 C ATOM 46 C ILE A 3 3.920 7.332 -3.010 1.00 0.00 C ATOM 47 O ILE A 3 4.957 6.730 -3.200 1.00 0.00 O ATOM 48 CB ILE A 3 3.693 7.791 -5.512 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.691 7.512 -6.639 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.793 6.726 -5.593 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.378 8.246 -6.375 1.00 0.00 C ATOM 0 H ILE A 3 1.306 8.904 -3.676 1.00 0.00 H new ATOM 0 HA ILE A 3 2.233 6.883 -4.228 1.00 0.00 H new ATOM 0 HB ILE A 3 4.126 8.787 -5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.109 7.832 -7.594 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.507 6.440 -6.715 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.305 6.804 -6.552 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.509 6.880 -4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.348 5.735 -5.499 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.676 8.039 -7.183 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.954 7.905 -5.430 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.565 9.319 -6.323 1.00 0.00 H new ATOM 63 N LYS A 4 3.549 7.646 -1.800 1.00 0.00 N ATOM 64 CA LYS A 4 4.420 7.258 -0.651 1.00 0.00 C ATOM 65 C LYS A 4 3.651 6.251 0.183 1.00 0.00 C ATOM 66 O LYS A 4 4.141 5.200 0.546 1.00 0.00 O ATOM 67 CB LYS A 4 4.721 8.512 0.187 1.00 0.00 C ATOM 68 CG LYS A 4 3.956 9.712 -0.338 1.00 0.00 C ATOM 69 CD LYS A 4 4.699 10.244 -1.551 1.00 0.00 C ATOM 70 CE LYS A 4 5.967 10.932 -1.067 1.00 0.00 C ATOM 71 NZ LYS A 4 6.831 11.054 -2.275 1.00 0.00 N ATOM 0 H LYS A 4 2.694 8.147 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 4 5.360 6.826 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.452 8.332 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.791 8.720 0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.939 9.428 -0.608 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.879 10.481 0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.945 9.430 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.073 10.945 -2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.746 11.910 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.459 10.349 -0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.724 11.520 -2.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.032 10.107 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.341 11.620 -2.997 1.00 0.00 H new ATOM 85 N ILE A 5 2.426 6.580 0.461 1.00 0.00 N ATOM 86 CA ILE A 5 1.554 5.683 1.243 1.00 0.00 C ATOM 87 C ILE A 5 0.300 5.346 0.428 1.00 0.00 C ATOM 88 O ILE A 5 -0.459 4.467 0.772 1.00 0.00 O ATOM 89 CB ILE A 5 1.198 6.485 2.494 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.492 7.786 2.094 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.471 6.816 3.273 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.940 7.471 1.657 1.00 0.00 C ATOM 0 H ILE A 5 1.987 7.454 0.171 1.00 0.00 H new ATOM 0 HA ILE A 5 2.031 4.736 1.495 1.00 0.00 H new ATOM 0 HB ILE A 5 0.533 5.891 3.121 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.484 8.481 2.933 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.033 8.272 1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.214 7.388 4.164 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.969 5.892 3.566 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.139 7.405 2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.445 8.394 1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.919 6.791 0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.478 7.003 2.482 1.00 0.00 H new ATOM 104 N TRP A 6 0.090 6.054 -0.644 1.00 0.00 N ATOM 105 CA TRP A 6 -1.080 5.846 -1.520 1.00 0.00 C ATOM 106 C TRP A 6 -1.391 4.366 -1.729 1.00 0.00 C ATOM 107 O TRP A 6 -2.006 3.727 -0.902 1.00 0.00 O ATOM 108 CB TRP A 6 -0.622 6.512 -2.827 1.00 0.00 C ATOM 109 CG TRP A 6 0.634 5.846 -3.346 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.787 5.599 -2.663 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.845 5.314 -4.674 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.689 4.992 -3.519 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.145 4.785 -4.768 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.026 5.260 -5.786 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.615 4.220 -5.946 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.480 4.685 -6.985 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.781 4.165 -7.063 1.00 0.00 C ATOM 0 H TRP A 6 0.713 6.799 -0.956 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.003 6.257 -1.110 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.413 6.444 -3.574 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.435 7.572 -2.656 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.967 5.838 -1.625 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.640 4.730 -3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.974 5.664 -5.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.619 3.826 -5.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.171 4.643 -7.845 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.135 3.724 -7.983 1.00 0.00 H new ATOM 128 N PHE A 7 -0.967 3.818 -2.827 1.00 0.00 N ATOM 129 CA PHE A 7 -1.212 2.398 -3.100 1.00 0.00 C ATOM 130 C PHE A 7 -0.650 1.557 -1.954 1.00 0.00 C ATOM 131 O PHE A 7 -0.938 0.393 -1.838 1.00 0.00 O ATOM 132 CB PHE A 7 -0.526 2.167 -4.451 1.00 0.00 C ATOM 133 CG PHE A 7 0.973 2.020 -4.337 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.667 2.490 -3.221 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.667 1.413 -5.386 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.051 2.352 -3.158 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.052 1.274 -5.324 1.00 0.00 C ATOM 138 CZ PHE A 7 3.747 1.744 -4.210 1.00 0.00 C ATOM 0 H PHE A 7 -0.452 4.312 -3.556 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.262 2.112 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.939 1.270 -4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.754 3.001 -5.115 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.132 2.959 -2.409 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.128 1.050 -6.249 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.589 2.715 -2.295 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.586 0.804 -6.136 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.821 1.639 -4.159 1.00 0.00 H new ATOM 148 N GLN A 8 0.101 2.171 -1.065 1.00 0.00 N ATOM 149 CA GLN A 8 0.609 1.445 0.110 1.00 0.00 C ATOM 150 C GLN A 8 -0.599 1.225 1.002 1.00 0.00 C ATOM 151 O GLN A 8 -0.755 0.202 1.636 1.00 0.00 O ATOM 152 CB GLN A 8 1.625 2.389 0.748 1.00 0.00 C ATOM 153 CG GLN A 8 1.379 2.485 2.247 1.00 0.00 C ATOM 154 CD GLN A 8 1.644 1.135 2.915 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.717 0.580 2.793 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.696 0.583 3.624 1.00 0.00 N ATOM 0 H GLN A 8 0.377 3.152 -1.118 1.00 0.00 H new ATOM 0 HA GLN A 8 1.082 0.485 -0.096 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.636 2.029 0.560 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.549 3.378 0.295 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.027 3.247 2.681 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.351 2.796 2.435 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.204 1.052 3.725 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.856 -0.317 4.077 1.00 0.00 H new ATOM 165 N ASN A 9 -1.483 2.189 1.006 1.00 0.00 N ATOM 166 CA ASN A 9 -2.724 2.048 1.812 1.00 0.00 C ATOM 167 C ASN A 9 -3.655 1.083 1.101 1.00 0.00 C ATOM 168 O ASN A 9 -4.488 0.437 1.695 1.00 0.00 O ATOM 169 CB ASN A 9 -3.325 3.442 1.888 1.00 0.00 C ATOM 170 CG ASN A 9 -2.731 4.205 3.068 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.415 4.501 4.028 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.478 4.538 3.033 1.00 0.00 N ATOM 0 H ASN A 9 -1.397 3.063 0.487 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.543 1.656 2.813 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.130 3.981 0.961 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.407 3.374 1.996 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.064 5.050 3.812 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.906 4.288 2.226 1.00 0.00 H new ATOM 179 N ARG A 10 -3.461 0.949 -0.167 1.00 0.00 N ATOM 180 CA ARG A 10 -4.242 -0.024 -0.962 1.00 0.00 C ATOM 181 C ARG A 10 -3.410 -1.309 -0.974 1.00 0.00 C ATOM 182 O ARG A 10 -3.881 -2.390 -1.265 1.00 0.00 O ATOM 183 CB ARG A 10 -4.352 0.646 -2.334 1.00 0.00 C ATOM 184 CG ARG A 10 -3.400 -0.001 -3.349 1.00 0.00 C ATOM 185 CD ARG A 10 -3.522 0.726 -4.689 1.00 0.00 C ATOM 186 NE ARG A 10 -4.806 0.252 -5.274 1.00 0.00 N ATOM 187 CZ ARG A 10 -5.159 0.640 -6.468 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.303 0.588 -7.451 1.00 0.00 N ATOM 189 NH2 ARG A 10 -6.369 1.083 -6.680 1.00 0.00 N ATOM 0 H ARG A 10 -2.778 1.485 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.237 -0.279 -0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.378 0.572 -2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.122 1.708 -2.242 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.373 0.050 -2.986 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.643 -1.057 -3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.527 1.807 -4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.681 0.492 -5.342 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.409 -0.375 -4.742 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.357 0.244 -7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.580 0.892 -8.385 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.038 1.126 -5.912 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.645 1.386 -7.614 1.00 0.00 H new ATOM 203 N ARG A 11 -2.163 -1.159 -0.603 1.00 0.00 N ATOM 204 CA ARG A 11 -1.228 -2.301 -0.511 1.00 0.00 C ATOM 205 C ARG A 11 -1.464 -2.985 0.810 1.00 0.00 C ATOM 206 O ARG A 11 -1.573 -4.188 0.895 1.00 0.00 O ATOM 207 CB ARG A 11 0.163 -1.665 -0.513 1.00 0.00 C ATOM 208 CG ARG A 11 1.109 -2.478 -1.387 1.00 0.00 C ATOM 209 CD ARG A 11 2.548 -2.065 -1.099 1.00 0.00 C ATOM 210 NE ARG A 11 2.715 -0.771 -1.815 1.00 0.00 N ATOM 211 CZ ARG A 11 3.910 -0.297 -2.035 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.606 -0.729 -3.052 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.411 0.607 -1.240 1.00 0.00 N ATOM 0 H ARG A 11 -1.751 -0.260 -0.354 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.347 -3.027 -1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.103 -0.641 -0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.549 -1.614 0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.979 -3.542 -1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.877 -2.317 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.722 -1.952 -0.029 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.255 -2.812 -1.459 1.00 0.00 H new ATOM 0 HE ARG A 11 1.895 -0.255 -2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.215 -1.437 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.541 -0.359 -3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.868 0.944 -0.445 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.346 0.977 -1.413 1.00 0.00 H new ATOM 227 N MET A 12 -1.563 -2.205 1.850 1.00 0.00 N ATOM 228 CA MET A 12 -1.816 -2.783 3.184 1.00 0.00 C ATOM 229 C MET A 12 -3.016 -3.729 3.076 1.00 0.00 C ATOM 230 O MET A 12 -3.126 -4.723 3.764 1.00 0.00 O ATOM 231 CB MET A 12 -2.118 -1.584 4.072 1.00 0.00 C ATOM 232 CG MET A 12 -3.484 -1.047 3.713 1.00 0.00 C ATOM 233 SD MET A 12 -3.834 0.446 4.673 1.00 0.00 S ATOM 234 CE MET A 12 -4.852 -0.339 5.947 1.00 0.00 C ATOM 0 H MET A 12 -1.478 -1.189 1.826 1.00 0.00 H new ATOM 0 HA MET A 12 -0.983 -3.360 3.586 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.090 -1.875 5.122 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.361 -0.812 3.935 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.527 -0.822 2.647 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.244 -1.803 3.910 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.901 -0.099 5.774 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.716 -1.420 5.907 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.553 0.028 6.929 1.00 0.00 H new ATOM 244 N LYS A 13 -3.897 -3.403 2.172 1.00 0.00 N ATOM 245 CA LYS A 13 -5.110 -4.236 1.920 1.00 0.00 C ATOM 246 C LYS A 13 -4.733 -5.440 1.061 1.00 0.00 C ATOM 247 O LYS A 13 -5.386 -5.738 0.079 1.00 0.00 O ATOM 248 CB LYS A 13 -6.039 -3.318 1.135 1.00 0.00 C ATOM 249 CG LYS A 13 -6.148 -1.994 1.865 1.00 0.00 C ATOM 250 CD LYS A 13 -6.507 -2.238 3.338 1.00 0.00 C ATOM 251 CE LYS A 13 -7.918 -2.805 3.434 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.751 -4.281 3.559 1.00 0.00 N ATOM 0 H LYS A 13 -3.826 -2.574 1.582 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.564 -4.611 2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.653 -3.163 0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.023 -3.775 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.205 -1.452 1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.909 -1.371 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.795 -2.931 3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.440 -1.305 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.447 -2.396 4.295 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.503 -2.550 2.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.581 -4.685 4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.659 -4.701 2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.896 -4.488 4.114 1.00 0.00 H new ATOM 266 N TRP A 14 -3.653 -6.099 1.378 1.00 0.00 N ATOM 267 CA TRP A 14 -3.205 -7.221 0.538 1.00 0.00 C ATOM 268 C TRP A 14 -3.327 -8.579 1.221 1.00 0.00 C ATOM 269 O TRP A 14 -4.040 -8.763 2.187 1.00 0.00 O ATOM 270 CB TRP A 14 -1.741 -6.902 0.309 1.00 0.00 C ATOM 271 CG TRP A 14 -1.545 -6.530 -1.080 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.921 -5.395 -1.655 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.928 -7.329 -2.060 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.532 -5.441 -2.993 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.907 -6.650 -3.280 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.386 -8.586 -1.961 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.335 -7.236 -4.410 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.186 -9.196 -3.068 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.217 -8.525 -4.304 1.00 0.00 C ATOM 0 H TRP A 14 -3.066 -5.900 2.188 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.810 -7.307 -0.365 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.427 -6.089 0.963 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.125 -7.766 0.557 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.438 -4.579 -1.172 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.685 -4.692 -3.668 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.405 -9.104 -1.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.317 -6.708 -5.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.608 -10.186 -2.981 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.662 -8.997 -5.167 1.00 0.00 H new ATOM 290 N LYS A 15 -2.608 -9.526 0.688 1.00 0.00 N ATOM 291 CA LYS A 15 -2.612 -10.906 1.231 1.00 0.00 C ATOM 292 C LYS A 15 -1.182 -11.302 1.625 1.00 0.00 C ATOM 293 O LYS A 15 -0.939 -12.392 2.105 1.00 0.00 O ATOM 294 CB LYS A 15 -3.124 -11.815 0.094 1.00 0.00 C ATOM 295 CG LYS A 15 -2.974 -11.137 -1.279 1.00 0.00 C ATOM 296 CD LYS A 15 -4.017 -10.022 -1.431 1.00 0.00 C ATOM 297 CE LYS A 15 -5.053 -10.426 -2.482 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.579 -9.806 -3.750 1.00 0.00 N ATOM 0 H LYS A 15 -2.003 -9.394 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.242 -10.993 2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.571 -12.754 0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.172 -12.061 0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.971 -10.724 -1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.099 -11.873 -2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.507 -9.837 -0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.530 -9.092 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.120 -11.510 -2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.047 -10.067 -2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.240 -10.039 -4.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.532 -8.773 -3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.634 -10.172 -3.983 1.00 0.00 H new ATOM 312 N LYS A 16 -0.231 -10.418 1.417 1.00 0.00 N ATOM 313 CA LYS A 16 1.188 -10.727 1.766 1.00 0.00 C ATOM 314 C LYS A 16 1.287 -11.279 3.193 1.00 0.00 C ATOM 315 O LYS A 16 2.127 -12.134 3.421 1.00 0.00 O ATOM 316 CB LYS A 16 1.924 -9.387 1.659 1.00 0.00 C ATOM 317 CG LYS A 16 2.794 -9.374 0.395 1.00 0.00 C ATOM 318 CD LYS A 16 2.226 -8.375 -0.620 1.00 0.00 C ATOM 319 CE LYS A 16 3.169 -7.177 -0.746 1.00 0.00 C ATOM 320 NZ LYS A 16 2.802 -6.278 0.383 1.00 0.00 N ATOM 321 OXT LYS A 16 0.520 -10.835 4.033 1.00 0.00 O ATOM 0 H LYS A 16 -0.382 -9.492 1.018 1.00 0.00 H new ATOM 0 HA LYS A 16 1.613 -11.484 1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.205 -8.568 1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.545 -9.231 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.818 -9.103 0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.828 -10.371 -0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.103 -8.857 -1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.238 -8.041 -0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.212 -7.487 -0.681 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.045 -6.676 -1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.407 -5.432 0.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.806 -5.994 0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.937 -6.779 1.284 1.00 0.00 H new