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 Single : A 1 MET CE :methyl -159:sc= -0.16 (180deg=-0.698) USER MOD Single : A 5 THR OG1 : rot -67:sc= 0.538 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.171 F(o=-0.74,f=-0.17) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= -0.0658 (180deg=-0.323) USER MOD Single : A 16 HIS : no HD1:sc= -0.0738 X(o=-0.074,f=-0.074) USER MOD Single : A 17 SER OG : rot -33:sc= 0.954 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+ -166:sc= -0.0277 (180deg=-0.229) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.490 0.138 -7.992 1.00 0.00 C HETATM 2 O ACE A 0 8.086 -0.925 -7.818 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.094 0.157 -8.554 1.00 0.00 C HETATM 0 H1 ACE A 0 5.419 0.623 -7.836 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.084 0.726 -9.484 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.767 -0.864 -8.750 1.00 0.00 H new ATOM 7 N MET A 1 8.021 1.322 -7.703 1.00 0.00 N ATOM 8 CA MET A 1 9.366 1.442 -7.152 1.00 0.00 C ATOM 9 C MET A 1 9.340 1.360 -5.629 1.00 0.00 C ATOM 10 O MET A 1 8.425 1.874 -4.986 1.00 0.00 O ATOM 11 CB MET A 1 10.003 2.762 -7.593 1.00 0.00 C ATOM 12 CG MET A 1 11.422 2.955 -7.081 1.00 0.00 C ATOM 13 SD MET A 1 12.138 4.531 -7.590 1.00 0.00 S ATOM 14 CE MET A 1 12.105 4.361 -9.372 1.00 0.00 C ATOM 0 H MET A 1 7.541 2.211 -7.841 1.00 0.00 H new ATOM 0 HA MET A 1 9.963 0.613 -7.532 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.010 2.806 -8.682 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.384 3.589 -7.244 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.422 2.895 -5.993 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.049 2.141 -7.445 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.826 5.047 -9.816 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.363 3.338 -9.645 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.106 4.594 -9.741 1.00 0.00 H new ATOM 24 N ASP A 2 10.351 0.710 -5.059 1.00 0.00 N ATOM 25 CA ASP A 2 10.446 0.560 -3.611 1.00 0.00 C ATOM 26 C ASP A 2 11.904 0.517 -3.173 1.00 0.00 C ATOM 27 O ASP A 2 12.705 -0.227 -3.739 1.00 0.00 O ATOM 28 CB ASP A 2 9.727 -0.712 -3.159 1.00 0.00 C ATOM 29 CG ASP A 2 8.245 -0.685 -3.477 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.464 -0.211 -2.626 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.866 -1.138 -4.577 1.00 0.00 O ATOM 0 H ASP A 2 11.116 0.279 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 2 9.966 1.421 -3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.184 -1.575 -3.643 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.863 -0.840 -2.085 1.00 0.00 H new ATOM 36 N TRP A 3 12.243 1.320 -2.166 1.00 0.00 N ATOM 37 CA TRP A 3 13.612 1.377 -1.658 1.00 0.00 C ATOM 38 C TRP A 3 14.567 1.845 -2.743 1.00 0.00 C ATOM 39 O TRP A 3 14.213 1.897 -3.922 1.00 0.00 O ATOM 40 CB TRP A 3 14.056 -0.001 -1.157 1.00 0.00 C ATOM 41 CG TRP A 3 15.474 -0.047 -0.654 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.508 -0.802 -1.131 1.00 0.00 C ATOM 43 CD2 TRP A 3 16.006 0.709 0.424 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.647 -0.561 -0.399 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.361 0.369 0.564 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.452 1.639 1.280 1.00 0.00 C ATOM 47 CZ2 TRP A 3 18.173 0.940 1.541 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.248 2.213 2.253 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.599 1.861 2.378 1.00 0.00 C ATOM 0 H TRP A 3 11.589 1.939 -1.687 1.00 0.00 H new ATOM 0 HA TRP A 3 13.633 2.087 -0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.388 -0.317 -0.356 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.946 -0.722 -1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.441 -1.488 -1.962 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.554 -1.002 -0.549 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.411 1.914 1.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.214 0.668 1.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.823 2.943 2.926 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.198 2.324 3.148 1.00 0.00 H new ATOM 60 N GLY A 4 15.778 2.195 -2.337 1.00 0.00 N ATOM 61 CA GLY A 4 16.777 2.618 -3.286 1.00 0.00 C ATOM 62 C GLY A 4 17.004 1.560 -4.353 1.00 0.00 C ATOM 63 O GLY A 4 17.576 1.835 -5.407 1.00 0.00 O ATOM 0 H GLY A 4 16.084 2.192 -1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.464 3.551 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.713 2.821 -2.766 1.00 0.00 H new ATOM 67 N THR A 5 16.536 0.344 -4.060 1.00 0.00 N ATOM 68 CA THR A 5 16.654 -0.797 -4.966 1.00 0.00 C ATOM 69 C THR A 5 16.131 -2.066 -4.289 1.00 0.00 C ATOM 70 O THR A 5 16.897 -2.965 -3.941 1.00 0.00 O ATOM 71 CB THR A 5 18.111 -1.021 -5.425 1.00 0.00 C ATOM 72 OG1 THR A 5 18.218 -2.260 -6.136 1.00 0.00 O ATOM 73 CG2 THR A 5 19.063 -1.026 -4.237 1.00 0.00 C ATOM 0 H THR A 5 16.063 0.124 -3.183 1.00 0.00 H new ATOM 0 HA THR A 5 16.053 -0.574 -5.848 1.00 0.00 H new ATOM 0 HB THR A 5 18.388 -0.199 -6.086 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.058 -3.005 -5.520 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.082 -1.186 -4.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 19.003 -0.069 -3.719 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.786 -1.827 -3.552 1.00 0.00 H new ATOM 81 N LEU A 6 14.814 -2.123 -4.101 1.00 0.00 N ATOM 82 CA LEU A 6 14.170 -3.260 -3.446 1.00 0.00 C ATOM 83 C LEU A 6 12.743 -3.420 -3.947 1.00 0.00 C ATOM 84 O LEU A 6 12.368 -2.856 -4.975 1.00 0.00 O ATOM 85 CB LEU A 6 14.142 -3.018 -1.939 1.00 0.00 C ATOM 86 CG LEU A 6 14.066 -4.250 -1.044 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.341 -4.375 -0.225 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.858 -4.152 -0.128 1.00 0.00 C ATOM 0 H LEU A 6 14.168 -1.390 -4.395 1.00 0.00 H new ATOM 0 HA LEU A 6 14.732 -4.165 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.037 -2.457 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.286 -2.381 -1.713 1.00 0.00 H new ATOM 0 HG LEU A 6 13.961 -5.138 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.279 -5.257 0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.196 -4.470 -0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.463 -3.487 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.811 -5.036 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.945 -3.261 0.494 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.950 -4.088 -0.728 1.00 0.00 H new ATOM 100 N GLN A 7 11.950 -4.192 -3.214 1.00 0.00 N ATOM 101 CA GLN A 7 10.564 -4.402 -3.567 1.00 0.00 C ATOM 102 C GLN A 7 9.709 -4.517 -2.311 1.00 0.00 C ATOM 103 O GLN A 7 8.808 -3.706 -2.094 1.00 0.00 O ATOM 104 CB GLN A 7 10.428 -5.647 -4.450 1.00 0.00 C ATOM 105 CG GLN A 7 9.105 -6.374 -4.297 1.00 0.00 C ATOM 106 CD GLN A 7 7.936 -5.599 -4.875 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.260 -4.826 -4.034 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 7.636 -5.704 -6.065 1.00 0.00 N flip ATOM 0 H GLN A 7 12.250 -4.681 -2.371 1.00 0.00 H new ATOM 0 HA GLN A 7 10.207 -3.544 -4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.551 -5.355 -5.493 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.239 -6.337 -4.214 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.170 -7.344 -4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.921 -6.565 -3.240 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.183 -6.310 -6.677 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.841 -5.185 -6.438 1.00 0.00 H new ATOM 117 N THR A 8 9.991 -5.520 -1.481 1.00 0.00 N ATOM 118 CA THR A 8 9.238 -5.704 -0.248 1.00 0.00 C ATOM 119 C THR A 8 9.417 -4.501 0.655 1.00 0.00 C ATOM 120 O THR A 8 10.322 -4.449 1.489 1.00 0.00 O ATOM 121 CB THR A 8 9.644 -6.991 0.498 1.00 0.00 C ATOM 122 OG1 THR A 8 9.086 -6.991 1.817 1.00 0.00 O ATOM 123 CG2 THR A 8 11.158 -7.123 0.580 1.00 0.00 C ATOM 0 H THR A 8 10.727 -6.208 -1.639 1.00 0.00 H new ATOM 0 HA THR A 8 8.187 -5.804 -0.521 1.00 0.00 H new ATOM 0 HB THR A 8 9.255 -7.842 -0.061 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.348 -7.813 2.283 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.415 -8.039 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.575 -7.158 -0.426 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.569 -6.267 1.114 1.00 0.00 H new ATOM 131 N ILE A 9 8.532 -3.537 0.474 1.00 0.00 N ATOM 132 CA ILE A 9 8.580 -2.297 1.216 1.00 0.00 C ATOM 133 C ILE A 9 7.204 -1.652 1.288 1.00 0.00 C ATOM 134 O ILE A 9 6.799 -1.126 2.325 1.00 0.00 O ATOM 135 CB ILE A 9 9.580 -1.354 0.525 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.964 -1.483 1.163 1.00 0.00 C ATOM 137 CG2 ILE A 9 9.100 0.091 0.538 1.00 0.00 C ATOM 138 CD1 ILE A 9 11.022 -1.025 2.606 1.00 0.00 C ATOM 0 H ILE A 9 7.762 -3.595 -0.192 1.00 0.00 H new ATOM 0 HA ILE A 9 8.901 -2.497 2.238 1.00 0.00 H new ATOM 0 HB ILE A 9 9.652 -1.655 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.282 -2.524 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.678 -0.902 0.579 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.835 0.723 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.146 0.162 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.974 0.423 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.036 -1.148 2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.737 0.025 2.666 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.335 -1.622 3.205 1.00 0.00 H new ATOM 150 N LEU A 10 6.499 -1.702 0.173 1.00 0.00 N ATOM 151 CA LEU A 10 5.167 -1.128 0.077 1.00 0.00 C ATOM 152 C LEU A 10 4.397 -1.742 -1.089 1.00 0.00 C ATOM 153 O LEU A 10 4.910 -1.833 -2.204 1.00 0.00 O ATOM 154 CB LEU A 10 5.273 0.383 -0.094 1.00 0.00 C ATOM 155 CG LEU A 10 4.049 1.052 -0.712 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.525 2.142 0.205 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.396 1.608 -2.082 1.00 0.00 C ATOM 0 H LEU A 10 6.830 -2.139 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 10 4.622 -1.348 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.459 0.831 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.141 0.603 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 10 3.261 0.309 -0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.652 2.611 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.246 1.707 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.301 2.892 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.516 2.084 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.195 2.343 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.726 0.797 -2.731 1.00 0.00 H new ATOM 169 N GLY A 11 3.164 -2.160 -0.822 1.00 0.00 N ATOM 170 CA GLY A 11 2.344 -2.758 -1.860 1.00 0.00 C ATOM 171 C GLY A 11 0.889 -2.346 -1.757 1.00 0.00 C ATOM 172 O GLY A 11 0.004 -3.045 -2.250 1.00 0.00 O ATOM 0 H GLY A 11 2.718 -2.096 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.732 -2.470 -2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.417 -3.844 -1.796 1.00 0.00 H new ATOM 176 N ARG A 12 0.645 -1.208 -1.114 1.00 0.00 N ATOM 177 CA ARG A 12 -0.710 -0.693 -0.943 1.00 0.00 C ATOM 178 C ARG A 12 -1.593 -1.715 -0.229 1.00 0.00 C ATOM 179 O ARG A 12 -2.820 -1.663 -0.316 1.00 0.00 O ATOM 180 CB ARG A 12 -1.314 -0.330 -2.304 1.00 0.00 C ATOM 181 CG ARG A 12 -2.536 0.573 -2.215 1.00 0.00 C ATOM 182 CD ARG A 12 -2.186 1.932 -1.631 1.00 0.00 C ATOM 183 NE ARG A 12 -1.175 2.626 -2.425 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.631 3.788 -2.076 1.00 0.00 C ATOM 185 NH1 ARG A 12 -0.999 4.385 -0.950 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.282 4.354 -2.853 1.00 0.00 N ATOM 0 H ARG A 12 1.371 -0.623 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.660 0.205 -0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.553 0.164 -2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.589 -1.247 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.966 0.703 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.297 0.096 -1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.086 2.545 -1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.822 1.805 -0.611 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.869 2.194 -3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.701 3.953 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.580 5.276 -0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.568 3.898 -3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.699 5.245 -2.584 1.00 0.00 H new ATOM 200 N VAL A 13 -0.958 -2.641 0.482 1.00 0.00 N ATOM 201 CA VAL A 13 -1.681 -3.675 1.212 1.00 0.00 C ATOM 202 C VAL A 13 -2.197 -3.148 2.547 1.00 0.00 C ATOM 203 O VAL A 13 -1.793 -2.076 2.999 1.00 0.00 O ATOM 204 CB VAL A 13 -0.794 -4.908 1.468 1.00 0.00 C ATOM 205 CG1 VAL A 13 -0.368 -5.543 0.153 1.00 0.00 C ATOM 206 CG2 VAL A 13 0.421 -4.530 2.304 1.00 0.00 C ATOM 0 H VAL A 13 0.057 -2.696 0.568 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.526 -3.968 0.589 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.377 -5.640 2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.258 -6.412 0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.252 -5.854 -0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.196 -4.819 -0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.035 -5.414 2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.007 -3.778 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.092 -4.127 3.262 1.00 0.00 H new ATOM 216 N ASN A 14 -3.091 -3.911 3.172 1.00 0.00 N ATOM 217 CA ASN A 14 -3.668 -3.528 4.458 1.00 0.00 C ATOM 218 C ASN A 14 -4.378 -2.181 4.364 1.00 0.00 C ATOM 219 O ASN A 14 -3.747 -1.127 4.452 1.00 0.00 O ATOM 220 CB ASN A 14 -2.582 -3.473 5.535 1.00 0.00 C ATOM 221 CG ASN A 14 -3.131 -3.082 6.893 1.00 0.00 C ATOM 222 OD1 ASN A 14 -4.283 -3.371 7.217 1.00 0.00 O ATOM 223 ND2 ASN A 14 -2.306 -2.420 7.696 1.00 0.00 N ATOM 0 H ASN A 14 -3.432 -4.800 2.807 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.404 -4.284 4.732 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.098 -4.447 5.609 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.815 -2.758 5.237 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.619 -2.130 8.622 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.359 -2.201 7.386 1.00 0.00 H new ATOM 230 N LYS A 15 -5.694 -2.223 4.182 1.00 0.00 N ATOM 231 CA LYS A 15 -6.491 -1.006 4.076 1.00 0.00 C ATOM 232 C LYS A 15 -7.959 -1.283 4.386 1.00 0.00 C ATOM 233 O LYS A 15 -8.393 -2.435 4.411 1.00 0.00 O ATOM 234 CB LYS A 15 -6.349 -0.397 2.677 1.00 0.00 C ATOM 235 CG LYS A 15 -6.359 -1.422 1.551 1.00 0.00 C ATOM 236 CD LYS A 15 -7.747 -1.996 1.318 1.00 0.00 C ATOM 237 CE LYS A 15 -7.753 -2.991 0.169 1.00 0.00 C ATOM 238 NZ LYS A 15 -7.290 -2.373 -1.104 1.00 0.00 N ATOM 0 H LYS A 15 -6.231 -3.087 4.105 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.118 -0.293 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.161 0.312 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.419 0.169 2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.000 -0.956 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.668 -2.230 1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.096 -2.486 2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.445 -1.187 1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.110 -3.836 0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.760 -3.385 0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.559 -2.982 -1.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.732 -1.438 -1.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.256 -2.267 -1.082 1.00 0.00 H new ATOM 252 N HIS A 16 -8.718 -0.217 4.626 1.00 0.00 N ATOM 253 CA HIS A 16 -10.139 -0.342 4.935 1.00 0.00 C ATOM 254 C HIS A 16 -10.940 0.767 4.261 1.00 0.00 C ATOM 255 O HIS A 16 -10.637 1.950 4.421 1.00 0.00 O ATOM 256 CB HIS A 16 -10.361 -0.299 6.448 1.00 0.00 C ATOM 257 CG HIS A 16 -9.703 -1.425 7.184 1.00 0.00 C ATOM 258 ND1 HIS A 16 -8.507 -1.288 7.858 1.00 0.00 N ATOM 259 CD2 HIS A 16 -10.082 -2.714 7.352 1.00 0.00 C ATOM 260 CE1 HIS A 16 -8.179 -2.444 8.408 1.00 0.00 C ATOM 261 NE2 HIS A 16 -9.118 -3.324 8.116 1.00 0.00 N ATOM 0 H HIS A 16 -8.373 0.743 4.612 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.485 -1.302 4.552 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -9.983 0.647 6.835 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.432 -0.321 6.650 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.975 -3.176 6.959 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.294 -2.636 8.996 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.126 -4.301 8.411 1.00 0.00 H new ATOM 270 N SER A 17 -11.963 0.376 3.507 1.00 0.00 N ATOM 271 CA SER A 17 -12.809 1.337 2.808 1.00 0.00 C ATOM 272 C SER A 17 -14.280 0.952 2.924 1.00 0.00 C ATOM 273 O SER A 17 -15.144 1.571 2.303 1.00 0.00 O ATOM 274 CB SER A 17 -12.406 1.427 1.335 1.00 0.00 C ATOM 275 OG SER A 17 -13.199 2.376 0.644 1.00 0.00 O ATOM 0 H SER A 17 -12.226 -0.599 3.365 1.00 0.00 H new ATOM 0 HA SER A 17 -12.670 2.312 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.354 1.704 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.513 0.449 0.866 1.00 0.00 H new ATOM 0 HG SER A 17 -14.102 2.387 1.025 1.00 0.00 H new ATOM 281 N THR A 18 -14.557 -0.074 3.723 1.00 0.00 N ATOM 282 CA THR A 18 -15.925 -0.538 3.924 1.00 0.00 C ATOM 283 C THR A 18 -16.800 0.584 4.472 1.00 0.00 C ATOM 284 O THR A 18 -18.024 0.552 4.348 1.00 0.00 O ATOM 285 CB THR A 18 -15.974 -1.737 4.891 1.00 0.00 C ATOM 286 OG1 THR A 18 -15.079 -2.763 4.443 1.00 0.00 O ATOM 287 CG2 THR A 18 -17.384 -2.300 4.990 1.00 0.00 C ATOM 0 H THR A 18 -13.853 -0.599 4.241 1.00 0.00 H new ATOM 0 HA THR A 18 -16.305 -0.854 2.953 1.00 0.00 H new ATOM 0 HB THR A 18 -15.669 -1.390 5.878 1.00 0.00 H new ATOM 0 HG1 THR A 18 -15.114 -3.521 5.063 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.391 -3.145 5.679 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.059 -1.527 5.357 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.713 -2.632 4.005 1.00 0.00 H new ATOM 295 N SER A 19 -16.157 1.579 5.076 1.00 0.00 N ATOM 296 CA SER A 19 -16.865 2.721 5.644 1.00 0.00 C ATOM 297 C SER A 19 -17.692 3.433 4.578 1.00 0.00 C ATOM 298 O SER A 19 -17.190 3.759 3.503 1.00 0.00 O ATOM 299 CB SER A 19 -15.869 3.698 6.271 1.00 0.00 C ATOM 300 OG SER A 19 -15.198 3.108 7.371 1.00 0.00 O ATOM 0 H SER A 19 -15.144 1.617 5.185 1.00 0.00 H new ATOM 0 HA SER A 19 -17.541 2.354 6.416 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.141 4.010 5.522 1.00 0.00 H new ATOM 0 HB3 SER A 19 -16.393 4.595 6.600 1.00 0.00 H new ATOM 0 HG SER A 19 -14.566 3.752 7.753 1.00 0.00 H new ATOM 306 N ILE A 20 -18.963 3.672 4.886 1.00 0.00 N ATOM 307 CA ILE A 20 -19.861 4.345 3.955 1.00 0.00 C ATOM 308 C ILE A 20 -19.864 5.853 4.185 1.00 0.00 C ATOM 309 O ILE A 20 -19.545 6.325 5.277 1.00 0.00 O ATOM 310 CB ILE A 20 -21.302 3.814 4.080 1.00 0.00 C ATOM 311 CG1 ILE A 20 -21.815 3.998 5.512 1.00 0.00 C ATOM 312 CG2 ILE A 20 -21.361 2.349 3.671 1.00 0.00 C ATOM 313 CD1 ILE A 20 -23.267 3.612 5.693 1.00 0.00 C ATOM 0 H ILE A 20 -19.394 3.410 5.773 1.00 0.00 H new ATOM 0 HA ILE A 20 -19.491 4.135 2.952 1.00 0.00 H new ATOM 0 HB ILE A 20 -21.945 4.384 3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -21.203 3.400 6.187 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -21.686 5.040 5.803 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -22.385 1.986 3.764 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -21.032 2.246 2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -20.708 1.764 4.319 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -23.559 3.769 6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -23.891 4.227 5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -23.399 2.561 5.434 1.00 0.00 H new ATOM 325 N GLY A 21 -20.226 6.603 3.150 1.00 0.00 N ATOM 326 CA GLY A 21 -20.264 8.050 3.258 1.00 0.00 C ATOM 327 C GLY A 21 -20.254 8.733 1.905 1.00 0.00 C ATOM 328 O GLY A 21 -20.710 9.869 1.772 1.00 0.00 O ATOM 0 H GLY A 21 -20.494 6.235 2.237 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -21.159 8.347 3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.407 8.390 3.840 1.00 0.00 H new ATOM 332 N LYS A 22 -19.732 8.039 0.898 1.00 0.00 N ATOM 333 CA LYS A 22 -19.664 8.585 -0.453 1.00 0.00 C ATOM 334 C LYS A 22 -20.860 8.130 -1.284 1.00 0.00 C ATOM 335 O LYS A 22 -20.777 7.043 -1.893 1.00 0.00 O ATOM 336 CB LYS A 22 -18.361 8.158 -1.132 1.00 0.00 C ATOM 337 CG LYS A 22 -18.186 8.731 -2.530 1.00 0.00 C ATOM 338 CD LYS A 22 -16.871 8.291 -3.152 1.00 0.00 C ATOM 339 CE LYS A 22 -16.693 8.868 -4.546 1.00 0.00 C ATOM 340 NZ LYS A 22 -17.771 8.426 -5.473 1.00 0.00 N ATOM 341 OXT LYS A 22 -21.869 8.865 -1.317 1.00 0.00 O ATOM 0 H LYS A 22 -19.350 7.098 0.992 1.00 0.00 H new ATOM 0 HA LYS A 22 -19.688 9.672 -0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -17.520 8.469 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -18.330 7.070 -1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -19.014 8.410 -3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.222 9.819 -2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -16.043 8.608 -2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.837 7.203 -3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.686 9.957 -4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -15.725 8.563 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -17.495 8.638 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.920 7.402 -5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.652 8.929 -5.246 1.00 0.00 H new TER 355 LYS A 22