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 Set 1.1: A 8 GLN : amide:sc= -4.49! C(o=-8.7!,f=-4.3!) USER MOD Set 1.2: A 12 MET CE :methyl -175:sc= -4.25! (180deg=-3.73!) USER MOD Single : A 1 ARG N :NH3+ -138:sc= 0.0429 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.024) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.887 X(o=-0.89,f=-1.2) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -2.2 (180deg=-3.37!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.178) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.198 15.800 -3.431 1.00 0.00 N ATOM 2 CA ARG A 1 3.487 14.857 -4.343 1.00 0.00 C ATOM 3 C ARG A 1 2.984 13.645 -3.567 1.00 0.00 C ATOM 4 O ARG A 1 2.861 13.673 -2.357 1.00 0.00 O ATOM 5 CB ARG A 1 4.529 14.445 -5.385 1.00 0.00 C ATOM 6 CG ARG A 1 3.835 14.181 -6.721 1.00 0.00 C ATOM 7 CD ARG A 1 4.707 14.700 -7.857 1.00 0.00 C ATOM 8 NE ARG A 1 5.665 13.600 -8.138 1.00 0.00 N ATOM 9 CZ ARG A 1 6.120 13.423 -9.348 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.368 12.853 -10.251 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.324 13.819 -9.657 1.00 0.00 N ATOM 0 H1 ARG A 1 3.926 16.777 -3.661 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.940 15.591 -2.446 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.225 15.690 -3.550 1.00 0.00 H new ATOM 0 HA ARG A 1 2.613 15.314 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.275 15.231 -5.500 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.057 13.551 -5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.655 13.113 -6.845 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.862 14.672 -6.741 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.109 14.937 -8.737 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.228 15.613 -7.570 1.00 0.00 H new ATOM 0 HE ARG A 1 5.967 12.983 -7.384 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.425 12.546 -10.010 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.723 12.714 -11.197 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.910 14.267 -8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.679 13.680 -10.603 1.00 0.00 H new ATOM 27 N GLN A 2 2.650 12.597 -4.262 1.00 0.00 N ATOM 28 CA GLN A 2 2.106 11.398 -3.591 1.00 0.00 C ATOM 29 C GLN A 2 2.931 10.158 -3.918 1.00 0.00 C ATOM 30 O GLN A 2 4.120 10.224 -4.160 1.00 0.00 O ATOM 31 CB GLN A 2 0.703 11.283 -4.176 1.00 0.00 C ATOM 32 CG GLN A 2 -0.060 12.580 -3.922 1.00 0.00 C ATOM 33 CD GLN A 2 -0.533 12.605 -2.474 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.229 13.520 -1.735 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.272 11.627 -2.040 1.00 0.00 N ATOM 0 H GLN A 2 2.733 12.524 -5.276 1.00 0.00 H new ATOM 0 HA GLN A 2 2.118 11.478 -2.504 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.759 11.084 -5.246 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.176 10.443 -3.723 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.581 13.439 -4.123 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.912 12.653 -4.597 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.524 10.862 -2.665 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.600 11.625 -1.074 1.00 0.00 H new ATOM 44 N ILE A 3 2.292 9.030 -3.888 1.00 0.00 N ATOM 45 CA ILE A 3 2.959 7.735 -4.150 1.00 0.00 C ATOM 46 C ILE A 3 3.908 7.385 -2.988 1.00 0.00 C ATOM 47 O ILE A 3 4.959 6.806 -3.173 1.00 0.00 O ATOM 48 CB ILE A 3 3.696 7.833 -5.493 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.703 7.548 -6.623 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.800 6.769 -5.563 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.393 8.295 -6.377 1.00 0.00 C ATOM 0 H ILE A 3 1.296 8.951 -3.684 1.00 0.00 H new ATOM 0 HA ILE A 3 2.228 6.929 -4.214 1.00 0.00 H new ATOM 0 HB ILE A 3 4.128 8.829 -5.589 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.130 7.854 -7.578 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.512 6.477 -6.688 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.318 6.845 -6.519 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.510 6.928 -4.751 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.357 5.778 -5.468 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.696 8.084 -7.188 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.960 7.968 -5.432 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.587 9.367 -6.336 1.00 0.00 H new ATOM 63 N LYS A 4 3.520 7.680 -1.779 1.00 0.00 N ATOM 64 CA LYS A 4 4.386 7.298 -0.625 1.00 0.00 C ATOM 65 C LYS A 4 3.621 6.281 0.201 1.00 0.00 C ATOM 66 O LYS A 4 4.120 5.237 0.572 1.00 0.00 O ATOM 67 CB LYS A 4 4.670 8.553 0.213 1.00 0.00 C ATOM 68 CG LYS A 4 3.901 9.747 -0.320 1.00 0.00 C ATOM 69 CD LYS A 4 4.656 10.288 -1.522 1.00 0.00 C ATOM 70 CE LYS A 4 5.909 10.991 -1.017 1.00 0.00 C ATOM 71 NZ LYS A 4 6.797 11.112 -2.207 1.00 0.00 N ATOM 0 H LYS A 4 2.654 8.162 -1.540 1.00 0.00 H new ATOM 0 HA LYS A 4 5.333 6.874 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.393 8.372 1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.738 8.769 0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.890 9.454 -0.604 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.806 10.514 0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.922 9.478 -2.201 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.030 10.982 -2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.671 11.971 -0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.389 10.418 -0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.681 11.588 -1.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.014 10.164 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.317 11.669 -2.943 1.00 0.00 H new ATOM 85 N ILE A 5 2.389 6.594 0.466 1.00 0.00 N ATOM 86 CA ILE A 5 1.519 5.686 1.240 1.00 0.00 C ATOM 87 C ILE A 5 0.276 5.335 0.416 1.00 0.00 C ATOM 88 O ILE A 5 -0.472 4.442 0.749 1.00 0.00 O ATOM 89 CB ILE A 5 1.145 6.483 2.488 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.425 7.775 2.086 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.409 6.831 3.279 1.00 0.00 C ATOM 92 CD1 ILE A 5 -1.000 7.443 1.639 1.00 0.00 C ATOM 0 H ILE A 5 1.942 7.462 0.170 1.00 0.00 H new ATOM 0 HA ILE A 5 2.004 4.744 1.494 1.00 0.00 H new ATOM 0 HB ILE A 5 0.483 5.879 3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.402 8.469 2.927 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.965 8.270 1.279 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.137 7.400 4.168 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.916 5.913 3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.075 7.428 2.656 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.514 8.360 1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.965 6.765 0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.537 6.967 2.459 1.00 0.00 H new ATOM 104 N TRP A 6 0.064 6.048 -0.653 1.00 0.00 N ATOM 105 CA TRP A 6 -1.096 5.829 -1.539 1.00 0.00 C ATOM 106 C TRP A 6 -1.393 4.346 -1.755 1.00 0.00 C ATOM 107 O TRP A 6 -2.012 3.699 -0.937 1.00 0.00 O ATOM 108 CB TRP A 6 -0.635 6.502 -2.840 1.00 0.00 C ATOM 109 CG TRP A 6 0.634 5.855 -3.350 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.786 5.625 -2.657 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.863 5.328 -4.676 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.703 5.032 -3.509 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.172 4.819 -4.761 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.053 5.263 -5.792 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.658 4.262 -5.936 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.524 4.697 -6.989 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.833 4.198 -7.059 1.00 0.00 C ATOM 0 H TRP A 6 0.678 6.804 -0.955 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.026 6.229 -1.134 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.418 6.424 -3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.464 7.564 -2.666 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.955 5.865 -1.618 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.655 4.784 -3.241 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.954 5.651 -5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.668 3.881 -5.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.121 4.646 -7.854 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.200 3.766 -7.978 1.00 0.00 H new ATOM 128 N PHE A 7 -0.951 3.805 -2.850 1.00 0.00 N ATOM 129 CA PHE A 7 -1.181 2.383 -3.130 1.00 0.00 C ATOM 130 C PHE A 7 -0.623 1.544 -1.978 1.00 0.00 C ATOM 131 O PHE A 7 -0.909 0.381 -1.862 1.00 0.00 O ATOM 132 CB PHE A 7 -0.479 2.158 -4.474 1.00 0.00 C ATOM 133 CG PHE A 7 1.019 2.029 -4.344 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.698 2.515 -3.224 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.729 1.419 -5.380 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.083 2.390 -3.147 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.115 1.293 -5.303 1.00 0.00 C ATOM 138 CZ PHE A 7 3.794 1.778 -4.186 1.00 0.00 C ATOM 0 H PHE A 7 -0.431 4.305 -3.571 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.228 2.090 -3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.877 1.256 -4.938 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.710 2.988 -5.141 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.151 2.986 -2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.202 1.043 -6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.610 2.766 -2.283 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.661 0.821 -6.106 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.868 1.682 -4.122 1.00 0.00 H new ATOM 148 N GLN A 8 0.120 2.163 -1.086 1.00 0.00 N ATOM 149 CA GLN A 8 0.623 1.439 0.093 1.00 0.00 C ATOM 150 C GLN A 8 -0.592 1.205 0.972 1.00 0.00 C ATOM 151 O GLN A 8 -0.742 0.181 1.604 1.00 0.00 O ATOM 152 CB GLN A 8 1.623 2.391 0.744 1.00 0.00 C ATOM 153 CG GLN A 8 1.358 2.481 2.240 1.00 0.00 C ATOM 154 CD GLN A 8 1.648 1.137 2.910 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.738 0.613 2.806 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.702 0.557 3.598 1.00 0.00 N ATOM 0 H GLN A 8 0.392 3.145 -1.139 1.00 0.00 H new ATOM 0 HA GLN A 8 1.107 0.484 -0.110 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.640 2.040 0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.544 3.380 0.292 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.983 3.258 2.681 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.321 2.767 2.416 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.212 1.001 3.683 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.877 -0.340 4.051 1.00 0.00 H new ATOM 165 N ASN A 9 -1.487 2.159 0.968 1.00 0.00 N ATOM 166 CA ASN A 9 -2.734 2.003 1.763 1.00 0.00 C ATOM 167 C ASN A 9 -3.649 1.031 1.037 1.00 0.00 C ATOM 168 O ASN A 9 -4.481 0.373 1.622 1.00 0.00 O ATOM 169 CB ASN A 9 -3.348 3.390 1.840 1.00 0.00 C ATOM 170 CG ASN A 9 -2.768 4.155 3.026 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.462 4.446 3.980 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.515 4.493 3.002 1.00 0.00 N ATOM 0 H ASN A 9 -1.406 3.034 0.450 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.559 1.609 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.153 3.934 0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.430 3.312 1.942 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.110 5.005 3.786 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.936 4.247 2.199 1.00 0.00 H new ATOM 179 N ARG A 10 -3.440 0.900 -0.226 1.00 0.00 N ATOM 180 CA ARG A 10 -4.203 -0.081 -1.027 1.00 0.00 C ATOM 181 C ARG A 10 -3.356 -1.356 -1.026 1.00 0.00 C ATOM 182 O ARG A 10 -3.806 -2.441 -1.336 1.00 0.00 O ATOM 183 CB ARG A 10 -4.303 0.584 -2.401 1.00 0.00 C ATOM 184 CG ARG A 10 -3.327 -0.050 -3.401 1.00 0.00 C ATOM 185 CD ARG A 10 -3.456 0.654 -4.751 1.00 0.00 C ATOM 186 NE ARG A 10 -4.688 0.085 -5.365 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.692 -0.263 -6.623 1.00 0.00 C ATOM 188 NH1 ARG A 10 -3.968 -1.271 -7.024 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.422 0.399 -7.480 1.00 0.00 N ATOM 0 H ARG A 10 -2.757 1.443 -0.754 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.200 -0.344 -0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.322 0.494 -2.777 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.091 1.649 -2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.305 0.033 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.541 -1.113 -3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.539 1.734 -4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.582 0.471 -5.377 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.530 -0.033 -4.801 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.398 -1.788 -6.354 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.972 -1.542 -8.007 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.988 1.187 -7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.426 0.128 -8.463 1.00 0.00 H new ATOM 203 N ARG A 11 -2.121 -1.194 -0.624 1.00 0.00 N ATOM 204 CA ARG A 11 -1.174 -2.325 -0.515 1.00 0.00 C ATOM 205 C ARG A 11 -1.399 -2.989 0.822 1.00 0.00 C ATOM 206 O ARG A 11 -1.502 -4.190 0.927 1.00 0.00 O ATOM 207 CB ARG A 11 0.214 -1.674 -0.532 1.00 0.00 C ATOM 208 CG ARG A 11 1.165 -2.484 -1.403 1.00 0.00 C ATOM 209 CD ARG A 11 2.603 -2.072 -1.101 1.00 0.00 C ATOM 210 NE ARG A 11 2.758 -0.747 -1.761 1.00 0.00 N ATOM 211 CZ ARG A 11 3.952 -0.269 -1.996 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.630 -0.688 -3.029 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.466 0.625 -1.197 1.00 0.00 N ATOM 0 H ARG A 11 -1.726 -0.291 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.289 -3.066 -1.306 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.141 -0.655 -0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.605 -1.609 0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.032 -3.549 -1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.941 -2.318 -2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.779 -2.004 -0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.315 -2.797 -1.495 1.00 0.00 H new ATOM 0 HE ARG A 11 1.932 -0.212 -2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.228 -1.388 -3.653 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.562 -0.315 -3.213 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.936 0.951 -0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.398 0.998 -1.381 1.00 0.00 H new ATOM 227 N MET A 12 -1.491 -2.194 1.853 1.00 0.00 N ATOM 228 CA MET A 12 -1.727 -2.761 3.198 1.00 0.00 C ATOM 229 C MET A 12 -2.945 -3.684 3.130 1.00 0.00 C ATOM 230 O MET A 12 -3.067 -4.650 3.856 1.00 0.00 O ATOM 231 CB MET A 12 -1.970 -1.562 4.108 1.00 0.00 C ATOM 232 CG MET A 12 -3.159 -0.783 3.608 1.00 0.00 C ATOM 233 SD MET A 12 -3.767 0.334 4.902 1.00 0.00 S ATOM 234 CE MET A 12 -2.218 1.206 5.253 1.00 0.00 C ATOM 0 H MET A 12 -1.412 -1.178 1.816 1.00 0.00 H new ATOM 0 HA MET A 12 -0.893 -3.355 3.572 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.146 -1.898 5.130 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.087 -0.924 4.130 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.881 -0.209 2.724 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.951 -1.468 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.364 1.883 6.094 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.441 0.483 5.501 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.915 1.777 4.376 1.00 0.00 H new ATOM 244 N LYS A 13 -3.827 -3.378 2.223 1.00 0.00 N ATOM 245 CA LYS A 13 -5.055 -4.201 2.017 1.00 0.00 C ATOM 246 C LYS A 13 -4.724 -5.413 1.149 1.00 0.00 C ATOM 247 O LYS A 13 -5.412 -5.701 0.188 1.00 0.00 O ATOM 248 CB LYS A 13 -6.008 -3.277 1.269 1.00 0.00 C ATOM 249 CG LYS A 13 -6.049 -1.938 1.978 1.00 0.00 C ATOM 250 CD LYS A 13 -6.278 -2.146 3.483 1.00 0.00 C ATOM 251 CE LYS A 13 -7.696 -2.652 3.721 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.579 -4.134 3.844 1.00 0.00 N ATOM 0 H LYS A 13 -3.749 -2.574 1.600 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.475 -4.571 2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.677 -3.148 0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.006 -3.715 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.114 -1.402 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.846 -1.322 1.562 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.555 -2.862 3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.121 -1.209 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.121 -2.216 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.353 -2.378 2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.401 -4.505 4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.546 -4.560 2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.708 -4.372 4.361 1.00 0.00 H new ATOM 266 N TRP A 14 -3.645 -6.089 1.431 1.00 0.00 N ATOM 267 CA TRP A 14 -3.246 -7.221 0.576 1.00 0.00 C ATOM 268 C TRP A 14 -3.390 -8.579 1.258 1.00 0.00 C ATOM 269 O TRP A 14 -4.080 -8.746 2.243 1.00 0.00 O ATOM 270 CB TRP A 14 -1.782 -6.941 0.306 1.00 0.00 C ATOM 271 CG TRP A 14 -1.620 -6.572 -1.089 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.983 -5.426 -1.651 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.060 -7.388 -2.089 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.642 -5.481 -3.002 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.061 -6.707 -3.310 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.552 -8.659 -2.008 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.546 -7.309 -4.458 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.037 -9.285 -3.133 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.029 -8.613 -4.371 1.00 0.00 C ATOM 0 H TRP A 14 -3.027 -5.899 2.220 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.875 -7.287 -0.312 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.427 -6.137 0.951 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.182 -7.822 0.534 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.459 -4.596 -1.150 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.797 -4.727 -3.671 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.553 -9.177 -1.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.545 -6.781 -5.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.358 -10.288 -3.060 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.372 -9.097 -5.249 1.00 0.00 H new ATOM 290 N LYS A 15 -2.718 -9.548 0.698 1.00 0.00 N ATOM 291 CA LYS A 15 -2.753 -10.933 1.233 1.00 0.00 C ATOM 292 C LYS A 15 -1.328 -11.395 1.564 1.00 0.00 C ATOM 293 O LYS A 15 -1.120 -12.484 2.063 1.00 0.00 O ATOM 294 CB LYS A 15 -3.344 -11.812 0.111 1.00 0.00 C ATOM 295 CG LYS A 15 -3.209 -11.133 -1.261 1.00 0.00 C ATOM 296 CD LYS A 15 -4.221 -9.986 -1.378 1.00 0.00 C ATOM 297 CE LYS A 15 -5.311 -10.358 -2.386 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.374 -9.210 -3.331 1.00 0.00 N ATOM 0 H LYS A 15 -2.132 -9.431 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.348 -10.998 2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.834 -12.775 0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.395 -12.012 0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.196 -10.751 -1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.378 -11.861 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.667 -9.782 -0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.716 -9.074 -1.695 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.067 -11.284 -2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.269 -10.514 -1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.101 -9.393 -4.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.615 -8.343 -2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.450 -9.090 -3.793 1.00 0.00 H new ATOM 312 N LYS A 16 -0.341 -10.574 1.277 1.00 0.00 N ATOM 313 CA LYS A 16 1.076 -10.954 1.559 1.00 0.00 C ATOM 314 C LYS A 16 1.217 -11.523 2.975 1.00 0.00 C ATOM 315 O LYS A 16 0.351 -11.254 3.790 1.00 0.00 O ATOM 316 CB LYS A 16 1.869 -9.651 1.424 1.00 0.00 C ATOM 317 CG LYS A 16 2.715 -9.690 0.145 1.00 0.00 C ATOM 318 CD LYS A 16 2.191 -8.659 -0.860 1.00 0.00 C ATOM 319 CE LYS A 16 3.219 -7.536 -1.025 1.00 0.00 C ATOM 320 NZ LYS A 16 3.196 -6.801 0.270 1.00 0.00 N ATOM 321 OXT LYS A 16 2.191 -12.218 3.219 1.00 0.00 O ATOM 0 H LYS A 16 -0.462 -9.652 0.857 1.00 0.00 H new ATOM 0 HA LYS A 16 1.432 -11.727 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.188 -8.801 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.513 -9.514 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.758 -9.481 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.681 -10.687 -0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.001 -9.137 -1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.242 -8.249 -0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.211 -7.936 -1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.958 -6.881 -1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.641 -5.869 0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.211 -6.677 0.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.720 -7.343 0.986 1.00 0.00 H new TER 335 LYS A 16