USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 19 SER OG : rot 180:sc=-0.00493 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 179:sc= -0.847 (180deg=-0.859) USER MOD Single : A 1 MET CE :methyl 159:sc= -0.117 (180deg=-0.689) USER MOD Single : A 5 THR OG1 : rot -30:sc= 0.337 USER MOD Single : A 7 GLN :FLIP amide:sc= -2.17 F(o=-13!,f=-2.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.66) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-5.8e-05) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.921 -1.109 -8.814 1.00 0.00 C HETATM 2 O ACE A 0 9.788 -1.836 -8.329 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.931 -1.647 -9.810 1.00 0.00 C HETATM 0 H1 ACE A 0 6.920 -1.528 -9.419 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.024 -1.099 -10.748 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.130 -2.704 -9.986 1.00 0.00 H new ATOM 7 N MET A 1 8.797 0.177 -8.501 1.00 0.00 N ATOM 8 CA MET A 1 9.694 0.823 -7.549 1.00 0.00 C ATOM 9 C MET A 1 9.082 0.842 -6.151 1.00 0.00 C ATOM 10 O MET A 1 7.943 1.273 -5.967 1.00 0.00 O ATOM 11 CB MET A 1 10.007 2.252 -7.999 1.00 0.00 C ATOM 12 CG MET A 1 10.690 2.325 -9.355 1.00 0.00 C ATOM 13 SD MET A 1 11.038 4.020 -9.867 1.00 0.00 S ATOM 14 CE MET A 1 12.150 4.546 -8.565 1.00 0.00 C ATOM 0 H MET A 1 8.084 0.792 -8.893 1.00 0.00 H new ATOM 0 HA MET A 1 10.620 0.249 -7.514 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.080 2.824 -8.037 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.645 2.728 -7.254 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.622 1.762 -9.319 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.057 1.846 -10.102 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.737 5.398 -8.910 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.572 4.835 -7.687 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.819 3.726 -8.305 1.00 0.00 H new ATOM 24 N ASP A 2 9.847 0.372 -5.170 1.00 0.00 N ATOM 25 CA ASP A 2 9.383 0.333 -3.788 1.00 0.00 C ATOM 26 C ASP A 2 10.550 0.531 -2.828 1.00 0.00 C ATOM 27 O ASP A 2 11.694 0.247 -3.175 1.00 0.00 O ATOM 28 CB ASP A 2 8.688 -0.998 -3.494 1.00 0.00 C ATOM 29 CG ASP A 2 7.475 -1.226 -4.376 1.00 0.00 C ATOM 30 OD1 ASP A 2 6.366 -0.812 -3.979 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.636 -1.819 -5.463 1.00 0.00 O ATOM 0 H ASP A 2 10.792 0.013 -5.307 1.00 0.00 H new ATOM 0 HA ASP A 2 8.668 1.143 -3.645 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.396 -1.814 -3.638 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.382 -1.022 -2.448 1.00 0.00 H new ATOM 36 N TRP A 3 10.250 1.018 -1.623 1.00 0.00 N ATOM 37 CA TRP A 3 11.277 1.258 -0.609 1.00 0.00 C ATOM 38 C TRP A 3 12.258 2.326 -1.066 1.00 0.00 C ATOM 39 O TRP A 3 12.180 3.488 -0.668 1.00 0.00 O ATOM 40 CB TRP A 3 12.054 -0.034 -0.306 1.00 0.00 C ATOM 41 CG TRP A 3 13.345 0.201 0.432 1.00 0.00 C ATOM 42 CD1 TRP A 3 14.599 -0.214 0.084 1.00 0.00 C ATOM 43 CD2 TRP A 3 13.493 0.927 1.640 1.00 0.00 C ATOM 44 NE1 TRP A 3 15.514 0.206 1.023 1.00 0.00 N ATOM 45 CE2 TRP A 3 14.852 0.915 1.991 1.00 0.00 C ATOM 46 CE3 TRP A 3 12.592 1.580 2.452 1.00 0.00 C ATOM 47 CZ2 TRP A 3 15.327 1.544 3.139 1.00 0.00 C ATOM 48 CZ3 TRP A 3 13.051 2.209 3.594 1.00 0.00 C ATOM 49 CH2 TRP A 3 14.412 2.187 3.930 1.00 0.00 C ATOM 0 H TRP A 3 9.303 1.254 -1.326 1.00 0.00 H new ATOM 0 HA TRP A 3 10.769 1.600 0.293 1.00 0.00 H new ATOM 0 HB2 TRP A 3 11.423 -0.698 0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.269 -0.548 -1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.838 -0.788 -0.799 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.517 0.021 1.002 1.00 0.00 H new ATOM 0 HE3 TRP A 3 11.542 1.600 2.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.376 1.526 3.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 12.352 2.724 4.236 1.00 0.00 H new ATOM 0 HH2 TRP A 3 14.745 2.686 4.828 1.00 0.00 H new ATOM 60 N GLY A 4 13.174 1.895 -1.908 1.00 0.00 N ATOM 61 CA GLY A 4 14.205 2.753 -2.431 1.00 0.00 C ATOM 62 C GLY A 4 15.096 1.958 -3.361 1.00 0.00 C ATOM 63 O GLY A 4 15.673 2.486 -4.311 1.00 0.00 O ATOM 0 H GLY A 4 13.221 0.934 -2.248 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.759 3.592 -2.965 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.794 3.172 -1.615 1.00 0.00 H new ATOM 67 N THR A 5 15.191 0.666 -3.057 1.00 0.00 N ATOM 68 CA THR A 5 15.964 -0.288 -3.836 1.00 0.00 C ATOM 69 C THR A 5 15.463 -1.699 -3.523 1.00 0.00 C ATOM 70 O THR A 5 16.152 -2.693 -3.754 1.00 0.00 O ATOM 71 CB THR A 5 17.472 -0.193 -3.527 1.00 0.00 C ATOM 72 OG1 THR A 5 17.870 1.181 -3.446 1.00 0.00 O ATOM 73 CG2 THR A 5 18.294 -0.892 -4.600 1.00 0.00 C ATOM 0 H THR A 5 14.725 0.250 -2.251 1.00 0.00 H new ATOM 0 HA THR A 5 15.831 -0.058 -4.893 1.00 0.00 H new ATOM 0 HB THR A 5 17.652 -0.686 -2.572 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.302 1.721 -4.034 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.354 -0.810 -4.358 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.013 -1.944 -4.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.105 -0.423 -5.566 1.00 0.00 H new ATOM 81 N LEU A 6 14.239 -1.759 -2.997 1.00 0.00 N ATOM 82 CA LEU A 6 13.600 -3.016 -2.615 1.00 0.00 C ATOM 83 C LEU A 6 12.409 -3.303 -3.520 1.00 0.00 C ATOM 84 O LEU A 6 12.338 -2.806 -4.645 1.00 0.00 O ATOM 85 CB LEU A 6 13.126 -2.914 -1.163 1.00 0.00 C ATOM 86 CG LEU A 6 13.225 -4.191 -0.332 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.317 -4.045 0.716 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.893 -4.494 0.336 1.00 0.00 C ATOM 0 H LEU A 6 13.663 -0.935 -2.824 1.00 0.00 H new ATOM 0 HA LEU A 6 14.320 -3.828 -2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 6 13.706 -2.136 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.087 -2.585 -1.164 1.00 0.00 H new ATOM 0 HG LEU A 6 13.477 -5.020 -0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.381 -4.960 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.272 -3.863 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.082 -3.207 1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.981 -5.407 0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.617 -3.666 0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.125 -4.626 -0.426 1.00 0.00 H new ATOM 100 N GLN A 7 11.475 -4.108 -3.025 1.00 0.00 N ATOM 101 CA GLN A 7 10.278 -4.440 -3.784 1.00 0.00 C ATOM 102 C GLN A 7 9.102 -4.726 -2.852 1.00 0.00 C ATOM 103 O GLN A 7 8.072 -4.055 -2.922 1.00 0.00 O ATOM 104 CB GLN A 7 10.534 -5.622 -4.730 1.00 0.00 C ATOM 105 CG GLN A 7 10.885 -6.927 -4.029 1.00 0.00 C ATOM 106 CD GLN A 7 12.199 -6.861 -3.276 1.00 0.00 C ATOM 107 OE1 GLN A 7 12.144 -6.435 -2.018 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 13.256 -7.186 -3.819 1.00 0.00 N flip ATOM 0 H GLN A 7 11.525 -4.541 -2.103 1.00 0.00 H new ATOM 0 HA GLN A 7 10.018 -3.576 -4.395 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.646 -5.780 -5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.346 -5.359 -5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 7 10.087 -7.185 -3.333 1.00 0.00 H new ATOM 0 HG3 GLN A 7 10.936 -7.727 -4.767 1.00 0.00 H new ATOM 0 HE21 GLN A 7 13.254 -7.508 -4.787 1.00 0.00 H new ATOM 0 HE22 GLN A 7 14.133 -7.133 -3.301 1.00 0.00 H new ATOM 117 N THR A 8 9.252 -5.721 -1.981 1.00 0.00 N ATOM 118 CA THR A 8 8.201 -6.060 -1.033 1.00 0.00 C ATOM 119 C THR A 8 8.275 -5.133 0.163 1.00 0.00 C ATOM 120 O THR A 8 8.957 -5.412 1.149 1.00 0.00 O ATOM 121 CB THR A 8 8.285 -7.528 -0.569 1.00 0.00 C ATOM 122 OG1 THR A 8 7.426 -7.738 0.558 1.00 0.00 O ATOM 123 CG2 THR A 8 9.714 -7.907 -0.204 1.00 0.00 C ATOM 0 H THR A 8 10.088 -6.302 -1.914 1.00 0.00 H new ATOM 0 HA THR A 8 7.245 -5.936 -1.541 1.00 0.00 H new ATOM 0 HB THR A 8 7.961 -8.162 -1.395 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.485 -8.673 0.844 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.743 -8.947 0.120 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.358 -7.779 -1.074 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.065 -7.266 0.604 1.00 0.00 H new ATOM 131 N ILE A 9 7.561 -4.023 0.059 1.00 0.00 N ATOM 132 CA ILE A 9 7.569 -3.015 1.093 1.00 0.00 C ATOM 133 C ILE A 9 6.450 -1.996 0.899 1.00 0.00 C ATOM 134 O ILE A 9 5.931 -1.435 1.864 1.00 0.00 O ATOM 135 CB ILE A 9 8.942 -2.326 1.078 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.737 -2.731 2.311 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.826 -0.815 0.959 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.171 -2.205 3.613 1.00 0.00 C ATOM 0 H ILE A 9 6.966 -3.802 -0.740 1.00 0.00 H new ATOM 0 HA ILE A 9 7.394 -3.489 2.059 1.00 0.00 H new ATOM 0 HB ILE A 9 9.478 -2.661 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.781 -3.819 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.761 -2.375 2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.822 -0.373 0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.311 -0.561 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.262 -0.426 1.806 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.795 -2.538 4.442 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.152 -1.115 3.588 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.157 -2.582 3.748 1.00 0.00 H new ATOM 150 N LEU A 10 6.086 -1.773 -0.352 1.00 0.00 N ATOM 151 CA LEU A 10 5.032 -0.823 -0.690 1.00 0.00 C ATOM 152 C LEU A 10 4.133 -1.375 -1.776 1.00 0.00 C ATOM 153 O LEU A 10 3.462 -0.621 -2.483 1.00 0.00 O ATOM 154 CB LEU A 10 5.644 0.493 -1.160 1.00 0.00 C ATOM 155 CG LEU A 10 5.253 1.730 -0.344 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.816 2.129 -0.643 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.434 1.477 1.145 1.00 0.00 C ATOM 0 H LEU A 10 6.506 -2.238 -1.157 1.00 0.00 H new ATOM 0 HA LEU A 10 4.434 -0.650 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.730 0.396 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.355 0.658 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 10 5.911 2.550 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.553 3.009 -0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.715 2.357 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.149 1.307 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.150 2.369 1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.804 0.642 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.478 1.238 1.349 1.00 0.00 H new ATOM 169 N GLY A 11 4.112 -2.692 -1.906 1.00 0.00 N ATOM 170 CA GLY A 11 3.282 -3.305 -2.916 1.00 0.00 C ATOM 171 C GLY A 11 1.814 -3.272 -2.542 1.00 0.00 C ATOM 172 O GLY A 11 1.015 -4.058 -3.052 1.00 0.00 O ATOM 0 H GLY A 11 4.651 -3.342 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.426 -2.789 -3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.595 -4.338 -3.064 1.00 0.00 H new ATOM 176 N ARG A 12 1.465 -2.353 -1.643 1.00 0.00 N ATOM 177 CA ARG A 12 0.090 -2.198 -1.180 1.00 0.00 C ATOM 178 C ARG A 12 -0.410 -3.474 -0.511 1.00 0.00 C ATOM 179 O ARG A 12 -0.845 -4.411 -1.182 1.00 0.00 O ATOM 180 CB ARG A 12 -0.829 -1.817 -2.344 1.00 0.00 C ATOM 181 CG ARG A 12 -2.273 -1.582 -1.928 1.00 0.00 C ATOM 182 CD ARG A 12 -3.138 -1.191 -3.114 1.00 0.00 C ATOM 183 NE ARG A 12 -3.166 -2.232 -4.139 1.00 0.00 N ATOM 184 CZ ARG A 12 -3.831 -2.121 -5.284 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.522 -1.021 -5.551 1.00 0.00 N ATOM 186 NH2 ARG A 12 -3.807 -3.113 -6.165 1.00 0.00 N ATOM 0 H ARG A 12 2.123 -1.700 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 12 0.073 -1.396 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.445 -0.914 -2.819 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.800 -2.608 -3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.672 -2.486 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.312 -0.796 -1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.154 -0.992 -2.772 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.761 -0.265 -3.548 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.646 -3.092 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.544 -0.256 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.031 -0.940 -6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.278 -3.961 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.318 -3.027 -7.044 1.00 0.00 H new ATOM 200 N VAL A 13 -0.342 -3.503 0.815 1.00 0.00 N ATOM 201 CA VAL A 13 -0.787 -4.661 1.581 1.00 0.00 C ATOM 202 C VAL A 13 -1.906 -4.280 2.546 1.00 0.00 C ATOM 203 O VAL A 13 -2.855 -5.039 2.743 1.00 0.00 O ATOM 204 CB VAL A 13 0.372 -5.287 2.378 1.00 0.00 C ATOM 205 CG1 VAL A 13 -0.089 -6.546 3.098 1.00 0.00 C ATOM 206 CG2 VAL A 13 1.549 -5.588 1.461 1.00 0.00 C ATOM 0 H VAL A 13 0.018 -2.736 1.383 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.160 -5.393 0.864 1.00 0.00 H new ATOM 0 HB VAL A 13 0.700 -4.569 3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.745 -6.973 3.655 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.896 -6.296 3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.447 -7.272 2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.359 -6.030 2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.236 -6.286 0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.896 -4.664 0.999 1.00 0.00 H new ATOM 216 N ASN A 14 -1.788 -3.098 3.142 1.00 0.00 N ATOM 217 CA ASN A 14 -2.788 -2.613 4.088 1.00 0.00 C ATOM 218 C ASN A 14 -2.863 -1.090 4.062 1.00 0.00 C ATOM 219 O ASN A 14 -3.726 -0.490 4.702 1.00 0.00 O ATOM 220 CB ASN A 14 -2.460 -3.100 5.501 1.00 0.00 C ATOM 221 CG ASN A 14 -3.525 -2.717 6.510 1.00 0.00 C ATOM 222 OD1 ASN A 14 -3.454 -1.659 7.134 1.00 0.00 O ATOM 223 ND2 ASN A 14 -4.522 -3.579 6.673 1.00 0.00 N ATOM 0 H ASN A 14 -1.009 -2.457 2.987 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.759 -3.011 3.793 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.347 -4.184 5.491 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.502 -2.683 5.812 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.269 -3.375 7.337 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.541 -4.445 6.134 1.00 0.00 H new ATOM 230 N LYS A 15 -1.951 -0.472 3.313 1.00 0.00 N ATOM 231 CA LYS A 15 -1.903 0.983 3.197 1.00 0.00 C ATOM 232 C LYS A 15 -1.665 1.634 4.556 1.00 0.00 C ATOM 233 O LYS A 15 -2.593 1.794 5.350 1.00 0.00 O ATOM 234 CB LYS A 15 -3.199 1.515 2.581 1.00 0.00 C ATOM 235 CG LYS A 15 -3.474 0.979 1.185 1.00 0.00 C ATOM 236 CD LYS A 15 -4.783 1.517 0.624 1.00 0.00 C ATOM 237 CE LYS A 15 -4.719 3.017 0.390 1.00 0.00 C ATOM 238 NZ LYS A 15 -5.993 3.548 -0.169 1.00 0.00 N ATOM 0 H LYS A 15 -1.233 -0.959 2.776 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.069 1.239 2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.034 1.256 3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.152 2.603 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.654 1.253 0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.510 -0.110 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.012 1.012 -0.314 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.595 1.291 1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.497 3.522 1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.901 3.243 -0.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.907 4.574 -0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.192 3.085 -1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.770 3.356 0.495 1.00 0.00 H new ATOM 252 N HIS A 16 -0.417 2.007 4.816 1.00 0.00 N ATOM 253 CA HIS A 16 -0.054 2.641 6.078 1.00 0.00 C ATOM 254 C HIS A 16 0.057 4.153 5.913 1.00 0.00 C ATOM 255 O HIS A 16 0.176 4.659 4.797 1.00 0.00 O ATOM 256 CB HIS A 16 1.268 2.074 6.597 1.00 0.00 C ATOM 257 CG HIS A 16 1.235 0.597 6.835 1.00 0.00 C ATOM 258 ND1 HIS A 16 1.074 0.039 8.086 1.00 0.00 N ATOM 259 CD2 HIS A 16 1.347 -0.443 5.975 1.00 0.00 C ATOM 260 CE1 HIS A 16 1.088 -1.278 7.985 1.00 0.00 C ATOM 261 NE2 HIS A 16 1.252 -1.594 6.714 1.00 0.00 N ATOM 0 H HIS A 16 0.361 1.881 4.169 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.840 2.429 6.802 1.00 0.00 H new ATOM 0 HB2 HIS A 16 2.057 2.300 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.529 2.578 7.528 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.485 -0.378 4.906 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.983 -1.976 8.802 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.300 -2.542 6.341 1.00 0.00 H new ATOM 270 N SER A 17 0.020 4.871 7.032 1.00 0.00 N ATOM 271 CA SER A 17 0.119 6.325 7.011 1.00 0.00 C ATOM 272 C SER A 17 0.586 6.859 8.361 1.00 0.00 C ATOM 273 O SER A 17 0.632 8.071 8.576 1.00 0.00 O ATOM 274 CB SER A 17 -1.233 6.944 6.645 1.00 0.00 C ATOM 275 OG SER A 17 -2.229 6.589 7.588 1.00 0.00 O ATOM 0 H SER A 17 -0.078 4.469 7.964 1.00 0.00 H new ATOM 0 HA SER A 17 0.855 6.603 6.257 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.140 8.029 6.601 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.533 6.610 5.652 1.00 0.00 H new ATOM 0 HG SER A 17 -3.082 6.998 7.333 1.00 0.00 H new ATOM 281 N THR A 18 0.933 5.949 9.265 1.00 0.00 N ATOM 282 CA THR A 18 1.404 6.330 10.592 1.00 0.00 C ATOM 283 C THR A 18 2.638 7.220 10.487 1.00 0.00 C ATOM 284 O THR A 18 2.955 7.975 11.407 1.00 0.00 O ATOM 285 CB THR A 18 1.741 5.091 11.445 1.00 0.00 C ATOM 286 OG1 THR A 18 0.620 4.201 11.480 1.00 0.00 O ATOM 287 CG2 THR A 18 2.115 5.494 12.865 1.00 0.00 C ATOM 0 H THR A 18 0.897 4.943 9.103 1.00 0.00 H new ATOM 0 HA THR A 18 0.598 6.880 11.078 1.00 0.00 H new ATOM 0 HB THR A 18 2.594 4.587 10.990 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.843 3.416 12.022 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.348 4.602 13.447 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.986 6.149 12.840 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.279 6.020 13.326 1.00 0.00 H new ATOM 295 N SER A 19 3.329 7.122 9.355 1.00 0.00 N ATOM 296 CA SER A 19 4.528 7.915 9.114 1.00 0.00 C ATOM 297 C SER A 19 4.222 9.407 9.199 1.00 0.00 C ATOM 298 O SER A 19 3.089 9.832 8.974 1.00 0.00 O ATOM 299 CB SER A 19 5.111 7.580 7.740 1.00 0.00 C ATOM 300 OG SER A 19 6.217 8.412 7.437 1.00 0.00 O ATOM 0 H SER A 19 3.077 6.498 8.588 1.00 0.00 H new ATOM 0 HA SER A 19 5.259 7.670 9.885 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.422 6.535 7.718 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.342 7.700 6.977 1.00 0.00 H new ATOM 0 HG SER A 19 6.572 8.176 6.554 1.00 0.00 H new ATOM 306 N ILE A 20 5.240 10.197 9.526 1.00 0.00 N ATOM 307 CA ILE A 20 5.082 11.641 9.641 1.00 0.00 C ATOM 308 C ILE A 20 5.964 12.373 8.634 1.00 0.00 C ATOM 309 O ILE A 20 6.833 11.770 8.004 1.00 0.00 O ATOM 310 CB ILE A 20 5.424 12.133 11.061 1.00 0.00 C ATOM 311 CG1 ILE A 20 6.859 11.746 11.427 1.00 0.00 C ATOM 312 CG2 ILE A 20 4.437 11.560 12.069 1.00 0.00 C ATOM 313 CD1 ILE A 20 7.324 12.310 12.753 1.00 0.00 C ATOM 0 H ILE A 20 6.184 9.860 9.716 1.00 0.00 H new ATOM 0 HA ILE A 20 4.036 11.862 9.431 1.00 0.00 H new ATOM 0 HB ILE A 20 5.347 13.220 11.084 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.936 10.659 11.458 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.530 12.091 10.641 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.690 11.915 13.068 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.428 11.883 11.814 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.486 10.471 12.048 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.349 11.993 12.944 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.281 13.399 12.721 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.677 11.945 13.551 1.00 0.00 H new ATOM 325 N GLY A 21 5.735 13.674 8.491 1.00 0.00 N ATOM 326 CA GLY A 21 6.516 14.468 7.560 1.00 0.00 C ATOM 327 C GLY A 21 5.813 14.661 6.230 1.00 0.00 C ATOM 328 O GLY A 21 6.452 14.961 5.221 1.00 0.00 O ATOM 0 H GLY A 21 5.022 14.193 9.003 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.723 15.442 8.003 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.478 13.984 7.392 1.00 0.00 H new ATOM 332 N LYS A 22 4.495 14.491 6.230 1.00 0.00 N ATOM 333 CA LYS A 22 3.703 14.649 5.015 1.00 0.00 C ATOM 334 C LYS A 22 2.482 15.528 5.273 1.00 0.00 C ATOM 335 O LYS A 22 2.582 16.754 5.059 1.00 0.00 O ATOM 336 CB LYS A 22 3.261 13.283 4.487 1.00 0.00 C ATOM 337 CG LYS A 22 4.420 12.361 4.137 1.00 0.00 C ATOM 338 CD LYS A 22 3.932 11.024 3.601 1.00 0.00 C ATOM 339 CE LYS A 22 3.187 10.231 4.665 1.00 0.00 C ATOM 340 NZ LYS A 22 4.043 9.952 5.850 1.00 0.00 N ATOM 341 OXT LYS A 22 1.437 14.982 5.686 1.00 0.00 O ATOM 0 H LYS A 22 3.953 14.244 7.058 1.00 0.00 H new ATOM 0 HA LYS A 22 4.327 15.135 4.265 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.636 12.798 5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.643 13.428 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.056 12.841 3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.034 12.196 5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.277 11.192 2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.782 10.443 3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.303 10.786 4.978 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.839 9.290 4.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.494 9.425 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.866 9.386 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.369 10.850 6.262 1.00 0.00 H new TER 355 LYS A 22