USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 hydrogens (3 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 15 LYS NZ :NH3+ -175:sc= 0.3 (180deg=-0.198) USER MOD Set 1.2: A 16 HIS : no HD1:sc= -0.0783 K(o=0.22,f=-3.3!) USER MOD Single : A 1 MET CE :methyl 160:sc= -0.136 (180deg=-0.712) USER MOD Single : A 5 THR OG1 : rot -31:sc= 0.354 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.417 F(o=-3.9!,f=-0.42) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= -0.081 (180deg=-0.375) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.366 2.308 -9.040 1.00 0.00 C HETATM 2 O ACE A 0 10.153 1.471 -9.481 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.130 2.687 -9.811 1.00 0.00 C HETATM 0 H1 ACE A 0 7.246 2.464 -9.214 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.155 3.753 -10.038 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.093 2.119 -10.741 1.00 0.00 H new ATOM 7 N MET A 1 9.543 2.928 -7.878 1.00 0.00 N ATOM 8 CA MET A 1 10.701 2.653 -7.034 1.00 0.00 C ATOM 9 C MET A 1 10.319 2.686 -5.558 1.00 0.00 C ATOM 10 O MET A 1 9.397 3.398 -5.161 1.00 0.00 O ATOM 11 CB MET A 1 11.810 3.669 -7.308 1.00 0.00 C ATOM 12 CG MET A 1 11.392 5.110 -7.062 1.00 0.00 C ATOM 13 SD MET A 1 12.717 6.287 -7.394 1.00 0.00 S ATOM 14 CE MET A 1 12.995 6.004 -9.140 1.00 0.00 C ATOM 0 H MET A 1 8.900 3.624 -7.499 1.00 0.00 H new ATOM 0 HA MET A 1 11.065 1.654 -7.274 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.668 3.436 -6.678 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.137 3.566 -8.343 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.535 5.348 -7.692 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.067 5.218 -6.027 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.507 6.864 -9.571 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.609 5.113 -9.271 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.038 5.862 -9.642 1.00 0.00 H new ATOM 24 N ASP A 2 11.035 1.910 -4.749 1.00 0.00 N ATOM 25 CA ASP A 2 10.774 1.849 -3.314 1.00 0.00 C ATOM 26 C ASP A 2 12.064 1.586 -2.548 1.00 0.00 C ATOM 27 O ASP A 2 13.005 1.013 -3.096 1.00 0.00 O ATOM 28 CB ASP A 2 9.751 0.754 -3.005 1.00 0.00 C ATOM 29 CG ASP A 2 8.411 1.007 -3.668 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.556 1.670 -3.045 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.217 0.541 -4.811 1.00 0.00 O ATOM 0 H ASP A 2 11.801 1.314 -5.063 1.00 0.00 H new ATOM 0 HA ASP A 2 10.369 2.810 -2.998 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.141 -0.208 -3.338 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.612 0.685 -1.926 1.00 0.00 H new ATOM 36 N TRP A 3 12.098 2.005 -1.282 1.00 0.00 N ATOM 37 CA TRP A 3 13.278 1.819 -0.438 1.00 0.00 C ATOM 38 C TRP A 3 14.465 2.601 -0.976 1.00 0.00 C ATOM 39 O TRP A 3 14.812 3.674 -0.481 1.00 0.00 O ATOM 40 CB TRP A 3 13.658 0.332 -0.352 1.00 0.00 C ATOM 41 CG TRP A 3 15.068 0.098 0.123 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.064 -0.589 -0.513 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.632 0.577 1.333 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.208 -0.576 0.250 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.965 0.140 1.391 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.124 1.331 2.371 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.800 0.442 2.466 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.942 1.638 3.442 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.271 1.193 3.483 1.00 0.00 C ATOM 0 H TRP A 3 11.321 2.476 -0.819 1.00 0.00 H new ATOM 0 HA TRP A 3 13.026 2.189 0.556 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.967 -0.173 0.323 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.534 -0.124 -1.334 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.967 -1.072 -1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.091 -1.025 0.006 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.101 1.677 2.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.823 0.098 2.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.552 2.228 4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.889 1.447 4.332 1.00 0.00 H new ATOM 60 N GLY A 4 15.072 2.033 -1.998 1.00 0.00 N ATOM 61 CA GLY A 4 16.232 2.610 -2.623 1.00 0.00 C ATOM 62 C GLY A 4 16.719 1.695 -3.727 1.00 0.00 C ATOM 63 O GLY A 4 17.301 2.133 -4.718 1.00 0.00 O ATOM 0 H GLY A 4 14.769 1.154 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.988 3.591 -3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.020 2.758 -1.885 1.00 0.00 H new ATOM 67 N THR A 5 16.459 0.407 -3.524 1.00 0.00 N ATOM 68 CA THR A 5 16.807 -0.641 -4.470 1.00 0.00 C ATOM 69 C THR A 5 15.980 -1.891 -4.160 1.00 0.00 C ATOM 70 O THR A 5 16.312 -3.000 -4.576 1.00 0.00 O ATOM 71 CB THR A 5 18.308 -0.990 -4.413 1.00 0.00 C ATOM 72 OG1 THR A 5 19.089 0.209 -4.327 1.00 0.00 O ATOM 73 CG2 THR A 5 18.733 -1.779 -5.643 1.00 0.00 C ATOM 0 H THR A 5 15.994 0.060 -2.685 1.00 0.00 H new ATOM 0 HA THR A 5 16.589 -0.277 -5.474 1.00 0.00 H new ATOM 0 HB THR A 5 18.476 -1.604 -3.528 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.624 0.936 -4.791 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.796 -2.012 -5.577 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.161 -2.706 -5.696 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.547 -1.186 -6.538 1.00 0.00 H new ATOM 81 N LEU A 6 14.888 -1.681 -3.422 1.00 0.00 N ATOM 82 CA LEU A 6 13.990 -2.760 -3.018 1.00 0.00 C ATOM 83 C LEU A 6 12.662 -2.649 -3.748 1.00 0.00 C ATOM 84 O LEU A 6 12.463 -1.742 -4.558 1.00 0.00 O ATOM 85 CB LEU A 6 13.729 -2.676 -1.514 1.00 0.00 C ATOM 86 CG LEU A 6 13.292 -3.971 -0.833 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.315 -4.385 0.212 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.924 -3.790 -0.192 1.00 0.00 C ATOM 0 H LEU A 6 14.603 -0.760 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 6 14.462 -3.711 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.638 -2.323 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.961 -1.922 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 6 13.224 -4.758 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.992 -5.310 0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.281 -4.542 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.406 -3.600 0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.622 -4.720 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.973 -2.994 0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.195 -3.526 -0.958 1.00 0.00 H new ATOM 100 N GLN A 7 11.751 -3.567 -3.450 1.00 0.00 N ATOM 101 CA GLN A 7 10.434 -3.549 -4.064 1.00 0.00 C ATOM 102 C GLN A 7 9.374 -4.127 -3.133 1.00 0.00 C ATOM 103 O GLN A 7 8.199 -3.774 -3.233 1.00 0.00 O ATOM 104 CB GLN A 7 10.437 -4.313 -5.392 1.00 0.00 C ATOM 105 CG GLN A 7 11.122 -3.573 -6.532 1.00 0.00 C ATOM 106 CD GLN A 7 10.245 -2.505 -7.167 1.00 0.00 C ATOM 107 OE1 GLN A 7 9.350 -1.913 -6.381 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 10.373 -2.215 -8.356 1.00 0.00 N flip ATOM 0 H GLN A 7 11.901 -4.329 -2.789 1.00 0.00 H new ATOM 0 HA GLN A 7 10.184 -2.506 -4.259 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.933 -5.273 -5.246 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.407 -4.527 -5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.035 -3.109 -6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.419 -4.291 -7.296 1.00 0.00 H new ATOM 0 HE21 GLN A 7 11.072 -2.693 -8.925 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.780 -1.497 -8.772 1.00 0.00 H new ATOM 117 N THR A 8 9.783 -5.019 -2.233 1.00 0.00 N ATOM 118 CA THR A 8 8.846 -5.616 -1.291 1.00 0.00 C ATOM 119 C THR A 8 8.610 -4.683 -0.119 1.00 0.00 C ATOM 120 O THR A 8 8.595 -5.092 1.043 1.00 0.00 O ATOM 121 CB THR A 8 9.336 -6.977 -0.778 1.00 0.00 C ATOM 122 OG1 THR A 8 10.496 -6.778 0.022 1.00 0.00 O ATOM 123 CG2 THR A 8 9.659 -7.914 -1.932 1.00 0.00 C ATOM 0 H THR A 8 10.747 -5.340 -2.138 1.00 0.00 H new ATOM 0 HA THR A 8 7.910 -5.777 -1.825 1.00 0.00 H new ATOM 0 HB THR A 8 8.545 -7.436 -0.185 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.815 -7.642 0.356 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.004 -8.870 -1.539 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.764 -8.071 -2.535 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.441 -7.473 -2.551 1.00 0.00 H new ATOM 131 N ILE A 9 8.418 -3.426 -0.459 1.00 0.00 N ATOM 132 CA ILE A 9 8.174 -2.375 0.505 1.00 0.00 C ATOM 133 C ILE A 9 6.698 -2.305 0.864 1.00 0.00 C ATOM 134 O ILE A 9 6.330 -2.170 2.031 1.00 0.00 O ATOM 135 CB ILE A 9 8.642 -1.037 -0.092 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.069 -0.709 0.364 1.00 0.00 C ATOM 137 CG2 ILE A 9 7.687 0.100 0.251 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.207 -0.525 1.862 1.00 0.00 C ATOM 0 H ILE A 9 8.427 -3.102 -1.426 1.00 0.00 H new ATOM 0 HA ILE A 9 8.730 -2.587 1.419 1.00 0.00 H new ATOM 0 HB ILE A 9 8.643 -1.144 -1.177 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.736 -1.509 0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.400 0.201 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.053 1.028 -0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.697 -0.124 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.627 0.211 1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.244 -0.296 2.106 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.567 0.295 2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.909 -1.442 2.370 1.00 0.00 H new ATOM 150 N LEU A 10 5.865 -2.400 -0.156 1.00 0.00 N ATOM 151 CA LEU A 10 4.423 -2.347 0.019 1.00 0.00 C ATOM 152 C LEU A 10 3.710 -2.956 -1.186 1.00 0.00 C ATOM 153 O LEU A 10 4.113 -2.743 -2.330 1.00 0.00 O ATOM 154 CB LEU A 10 3.985 -0.901 0.219 1.00 0.00 C ATOM 155 CG LEU A 10 2.514 -0.624 -0.076 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.850 0.022 1.127 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.388 0.254 -1.307 1.00 0.00 C ATOM 0 H LEU A 10 6.165 -2.515 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 10 4.154 -2.929 0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.193 -0.614 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.594 -0.261 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 10 2.005 -1.567 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.801 0.215 0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.922 -0.647 1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.350 0.963 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.335 0.447 -1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.903 1.199 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.836 -0.252 -2.162 1.00 0.00 H new ATOM 169 N GLY A 11 2.652 -3.714 -0.921 1.00 0.00 N ATOM 170 CA GLY A 11 1.902 -4.341 -1.992 1.00 0.00 C ATOM 171 C GLY A 11 0.404 -4.158 -1.839 1.00 0.00 C ATOM 172 O GLY A 11 -0.361 -5.112 -1.980 1.00 0.00 O ATOM 0 H GLY A 11 2.300 -3.905 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.220 -3.922 -2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.134 -5.406 -2.018 1.00 0.00 H new ATOM 176 N ARG A 12 -0.012 -2.928 -1.547 1.00 0.00 N ATOM 177 CA ARG A 12 -1.427 -2.615 -1.373 1.00 0.00 C ATOM 178 C ARG A 12 -2.046 -3.473 -0.273 1.00 0.00 C ATOM 179 O ARG A 12 -3.263 -3.654 -0.224 1.00 0.00 O ATOM 180 CB ARG A 12 -2.183 -2.821 -2.688 1.00 0.00 C ATOM 181 CG ARG A 12 -1.680 -1.943 -3.822 1.00 0.00 C ATOM 182 CD ARG A 12 -2.453 -2.192 -5.107 1.00 0.00 C ATOM 183 NE ARG A 12 -2.323 -3.572 -5.566 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.823 -4.017 -6.715 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.486 -3.195 -7.517 1.00 0.00 N ATOM 186 NH2 ARG A 12 -2.661 -5.287 -7.062 1.00 0.00 N ATOM 0 H ARG A 12 0.613 -2.131 -1.426 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.507 -1.569 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.101 -3.867 -2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.241 -2.618 -2.525 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.771 -0.894 -3.539 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.621 -2.137 -3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.506 -1.961 -4.947 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.093 -1.517 -5.883 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.821 -4.232 -4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.614 -2.218 -7.253 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.868 -3.540 -8.398 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.153 -5.923 -6.447 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.045 -5.628 -7.943 1.00 0.00 H new ATOM 200 N VAL A 13 -1.200 -3.994 0.609 1.00 0.00 N ATOM 201 CA VAL A 13 -1.661 -4.833 1.709 1.00 0.00 C ATOM 202 C VAL A 13 -2.024 -3.992 2.928 1.00 0.00 C ATOM 203 O VAL A 13 -2.571 -4.503 3.906 1.00 0.00 O ATOM 204 CB VAL A 13 -0.594 -5.869 2.112 1.00 0.00 C ATOM 205 CG1 VAL A 13 -0.393 -6.889 1.002 1.00 0.00 C ATOM 206 CG2 VAL A 13 0.718 -5.179 2.457 1.00 0.00 C ATOM 0 H VAL A 13 -0.191 -3.850 0.584 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.549 -5.357 1.356 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.944 -6.397 2.999 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.364 -7.612 1.305 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.333 -7.407 0.809 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.066 -6.380 0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.459 -5.927 2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.075 -4.623 1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.560 -4.493 3.289 1.00 0.00 H new ATOM 216 N ASN A 14 -1.716 -2.700 2.863 1.00 0.00 N ATOM 217 CA ASN A 14 -2.009 -1.787 3.961 1.00 0.00 C ATOM 218 C ASN A 14 -2.835 -0.600 3.475 1.00 0.00 C ATOM 219 O ASN A 14 -2.545 -0.017 2.430 1.00 0.00 O ATOM 220 CB ASN A 14 -0.712 -1.294 4.603 1.00 0.00 C ATOM 221 CG ASN A 14 -0.962 -0.346 5.759 1.00 0.00 C ATOM 222 OD1 ASN A 14 -1.043 0.869 5.575 1.00 0.00 O ATOM 223 ND2 ASN A 14 -1.086 -0.897 6.961 1.00 0.00 N ATOM 0 H ASN A 14 -1.263 -2.262 2.061 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.590 -2.330 4.707 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.137 -2.150 4.957 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.105 -0.792 3.850 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.255 -0.309 7.777 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.012 -1.909 7.068 1.00 0.00 H new ATOM 230 N LYS A 15 -3.863 -0.247 4.241 1.00 0.00 N ATOM 231 CA LYS A 15 -4.731 0.871 3.887 1.00 0.00 C ATOM 232 C LYS A 15 -5.270 1.558 5.137 1.00 0.00 C ATOM 233 O LYS A 15 -6.183 1.051 5.791 1.00 0.00 O ATOM 234 CB LYS A 15 -5.891 0.386 3.014 1.00 0.00 C ATOM 235 CG LYS A 15 -6.830 1.498 2.574 1.00 0.00 C ATOM 236 CD LYS A 15 -7.944 0.966 1.686 1.00 0.00 C ATOM 237 CE LYS A 15 -8.887 2.075 1.251 1.00 0.00 C ATOM 238 NZ LYS A 15 -9.554 2.726 2.412 1.00 0.00 N ATOM 0 H LYS A 15 -4.115 -0.718 5.110 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.141 1.594 3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.487 -0.108 2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.461 -0.362 3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.261 1.980 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.267 2.260 2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.513 0.488 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.504 0.200 2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.331 2.823 0.686 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.643 1.666 0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.251 3.418 2.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.036 2.004 2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.842 3.211 2.994 1.00 0.00 H new ATOM 252 N HIS A 16 -4.695 2.715 5.463 1.00 0.00 N ATOM 253 CA HIS A 16 -5.110 3.483 6.635 1.00 0.00 C ATOM 254 C HIS A 16 -4.909 2.684 7.919 1.00 0.00 C ATOM 255 O HIS A 16 -5.655 1.747 8.204 1.00 0.00 O ATOM 256 CB HIS A 16 -6.574 3.907 6.506 1.00 0.00 C ATOM 257 CG HIS A 16 -6.839 4.801 5.334 1.00 0.00 C ATOM 258 ND1 HIS A 16 -7.447 4.364 4.175 1.00 0.00 N ATOM 259 CD2 HIS A 16 -6.578 6.117 5.145 1.00 0.00 C ATOM 260 CE1 HIS A 16 -7.546 5.370 3.325 1.00 0.00 C ATOM 261 NE2 HIS A 16 -7.027 6.444 3.891 1.00 0.00 N ATOM 0 H HIS A 16 -3.938 3.142 4.929 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.485 4.374 6.687 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.195 3.016 6.420 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.877 4.420 7.419 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.105 6.784 5.850 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.978 5.322 2.336 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.969 7.369 3.464 1.00 0.00 H new ATOM 270 N SER A 17 -3.897 3.063 8.692 1.00 0.00 N ATOM 271 CA SER A 17 -3.595 2.385 9.948 1.00 0.00 C ATOM 272 C SER A 17 -4.480 2.907 11.076 1.00 0.00 C ATOM 273 O SER A 17 -4.248 2.608 12.248 1.00 0.00 O ATOM 274 CB SER A 17 -2.121 2.573 10.311 1.00 0.00 C ATOM 275 OG SER A 17 -1.803 3.946 10.462 1.00 0.00 O ATOM 0 H SER A 17 -3.271 3.837 8.471 1.00 0.00 H new ATOM 0 HA SER A 17 -3.797 1.322 9.816 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.901 2.042 11.237 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.494 2.135 9.535 1.00 0.00 H new ATOM 0 HG SER A 17 -0.856 4.039 10.696 1.00 0.00 H new ATOM 281 N THR A 18 -5.495 3.685 10.714 1.00 0.00 N ATOM 282 CA THR A 18 -6.418 4.247 11.693 1.00 0.00 C ATOM 283 C THR A 18 -7.132 3.139 12.463 1.00 0.00 C ATOM 284 O THR A 18 -7.687 3.372 13.537 1.00 0.00 O ATOM 285 CB THR A 18 -7.466 5.154 11.019 1.00 0.00 C ATOM 286 OG1 THR A 18 -6.813 6.126 10.194 1.00 0.00 O ATOM 287 CG2 THR A 18 -8.323 5.862 12.058 1.00 0.00 C ATOM 0 H THR A 18 -5.699 3.941 9.748 1.00 0.00 H new ATOM 0 HA THR A 18 -5.828 4.846 12.386 1.00 0.00 H new ATOM 0 HB THR A 18 -8.112 4.527 10.405 1.00 0.00 H new ATOM 0 HG1 THR A 18 -7.485 6.698 9.768 1.00 0.00 H new ATOM 0 HG21 THR A 18 -9.054 6.496 11.556 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.842 5.122 12.667 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.688 6.476 12.696 1.00 0.00 H new ATOM 295 N SER A 19 -7.108 1.932 11.905 1.00 0.00 N ATOM 296 CA SER A 19 -7.749 0.781 12.530 1.00 0.00 C ATOM 297 C SER A 19 -7.266 0.597 13.966 1.00 0.00 C ATOM 298 O SER A 19 -6.070 0.696 14.245 1.00 0.00 O ATOM 299 CB SER A 19 -7.468 -0.485 11.720 1.00 0.00 C ATOM 300 OG SER A 19 -8.034 -0.398 10.424 1.00 0.00 O ATOM 0 H SER A 19 -6.649 1.726 11.018 1.00 0.00 H new ATOM 0 HA SER A 19 -8.824 0.963 12.550 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.392 -0.638 11.641 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.876 -1.351 12.241 1.00 0.00 H new ATOM 0 HG SER A 19 -7.839 -1.219 9.926 1.00 0.00 H new ATOM 306 N ILE A 20 -8.203 0.331 14.871 1.00 0.00 N ATOM 307 CA ILE A 20 -7.874 0.135 16.278 1.00 0.00 C ATOM 308 C ILE A 20 -8.126 -1.307 16.711 1.00 0.00 C ATOM 309 O ILE A 20 -7.985 -1.645 17.887 1.00 0.00 O ATOM 310 CB ILE A 20 -8.682 1.089 17.184 1.00 0.00 C ATOM 311 CG1 ILE A 20 -10.140 1.178 16.720 1.00 0.00 C ATOM 312 CG2 ILE A 20 -8.043 2.469 17.200 1.00 0.00 C ATOM 313 CD1 ILE A 20 -10.965 -0.050 17.042 1.00 0.00 C ATOM 0 H ILE A 20 -9.196 0.246 14.655 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.813 0.358 16.388 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.673 0.688 18.198 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.606 2.048 17.184 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.158 1.343 15.643 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.623 3.131 17.843 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.025 2.394 17.581 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.023 2.872 16.188 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.984 0.091 16.682 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.526 -0.921 16.556 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.980 -0.206 18.121 1.00 0.00 H new ATOM 325 N GLY A 21 -8.498 -2.151 15.753 1.00 0.00 N ATOM 326 CA GLY A 21 -8.763 -3.546 16.056 1.00 0.00 C ATOM 327 C GLY A 21 -7.504 -4.315 16.406 1.00 0.00 C ATOM 328 O GLY A 21 -7.574 -5.463 16.845 1.00 0.00 O ATOM 0 H GLY A 21 -8.621 -1.894 14.774 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.465 -3.607 16.888 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.245 -4.015 15.198 1.00 0.00 H new ATOM 332 N LYS A 22 -6.352 -3.681 16.214 1.00 0.00 N ATOM 333 CA LYS A 22 -5.072 -4.313 16.513 1.00 0.00 C ATOM 334 C LYS A 22 -4.886 -4.481 18.017 1.00 0.00 C ATOM 335 O LYS A 22 -4.387 -3.536 18.661 1.00 0.00 O ATOM 336 CB LYS A 22 -3.923 -3.484 15.935 1.00 0.00 C ATOM 337 CG LYS A 22 -3.992 -3.318 14.424 1.00 0.00 C ATOM 338 CD LYS A 22 -2.842 -2.471 13.900 1.00 0.00 C ATOM 339 CE LYS A 22 -1.503 -3.167 14.079 1.00 0.00 C ATOM 340 NZ LYS A 22 -1.451 -4.468 13.356 1.00 0.00 N ATOM 341 OXT LYS A 22 -5.244 -5.558 18.540 1.00 0.00 O ATOM 0 H LYS A 22 -6.278 -2.730 15.853 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.067 -5.301 16.052 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.927 -2.499 16.401 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.977 -3.957 16.197 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.969 -4.298 13.948 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.940 -2.854 14.151 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.001 -2.255 12.844 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.827 -1.514 14.422 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.706 -2.518 13.716 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.320 -3.334 15.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.461 -4.771 13.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.980 -5.185 13.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.875 -4.358 12.413 1.00 0.00 H new TER 355 LYS A 22