USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ 150:sc= -0.221 (180deg=-0.599) USER MOD Single : A 5 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-0.041) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0951 X(o=0.095,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc=-0.00181 (180deg=-0.147) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.845 -8.694 2.686 1.00 0.00 N ATOM 2 CA LEU A 1 11.979 -7.510 2.538 1.00 0.00 C ATOM 3 C LEU A 1 12.763 -6.347 1.951 1.00 0.00 C ATOM 4 O LEU A 1 13.995 -6.363 1.937 1.00 0.00 O ATOM 5 CB LEU A 1 11.358 -7.128 3.894 1.00 0.00 C ATOM 6 CG LEU A 1 12.327 -7.026 5.085 1.00 0.00 C ATOM 7 CD1 LEU A 1 13.104 -5.716 5.060 1.00 0.00 C ATOM 8 CD2 LEU A 1 11.569 -7.169 6.395 1.00 0.00 C ATOM 0 H1 LEU A 1 12.517 -9.265 3.491 1.00 0.00 H new ATOM 0 H2 LEU A 1 12.805 -9.264 1.817 1.00 0.00 H new ATOM 0 H3 LEU A 1 13.825 -8.389 2.855 1.00 0.00 H new ATOM 0 HA LEU A 1 11.170 -7.753 1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 1 10.854 -6.168 3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 1 10.592 -7.864 4.139 1.00 0.00 H new ATOM 0 HG LEU A 1 13.047 -7.840 5.002 1.00 0.00 H new ATOM 0 HD11 LEU A 1 13.779 -5.677 5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 1 13.682 -5.653 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 1 12.408 -4.879 5.109 1.00 0.00 H new ATOM 0 HD21 LEU A 1 12.267 -7.095 7.229 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.825 -6.377 6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 1 11.071 -8.138 6.423 1.00 0.00 H new ATOM 22 N ARG A 2 12.049 -5.349 1.454 1.00 0.00 N ATOM 23 CA ARG A 2 12.680 -4.172 0.884 1.00 0.00 C ATOM 24 C ARG A 2 11.839 -2.950 1.196 1.00 0.00 C ATOM 25 O ARG A 2 10.638 -2.929 0.917 1.00 0.00 O ATOM 26 CB ARG A 2 12.833 -4.338 -0.622 1.00 0.00 C ATOM 27 CG ARG A 2 13.872 -3.433 -1.276 1.00 0.00 C ATOM 28 CD ARG A 2 15.215 -3.484 -0.559 1.00 0.00 C ATOM 29 NE ARG A 2 15.736 -4.849 -0.472 1.00 0.00 N ATOM 30 CZ ARG A 2 16.780 -5.202 0.277 1.00 0.00 C ATOM 31 NH1 ARG A 2 17.451 -4.284 0.960 1.00 0.00 N ATOM 32 NH2 ARG A 2 17.163 -6.473 0.327 1.00 0.00 N ATOM 0 H ARG A 2 11.029 -5.332 1.435 1.00 0.00 H new ATOM 0 HA ARG A 2 13.671 -4.045 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.095 -5.375 -0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.867 -4.152 -1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.006 -3.730 -2.316 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.505 -2.407 -1.282 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.932 -2.855 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.107 -3.072 0.444 1.00 0.00 H new ATOM 0 HE ARG A 2 15.271 -5.574 -1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.168 -3.305 0.913 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.250 -4.557 1.533 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.658 -7.179 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.962 -6.743 0.901 1.00 0.00 H new ATOM 46 N LEU A 3 12.480 -1.946 1.764 1.00 0.00 N ATOM 47 CA LEU A 3 11.782 -0.799 2.343 1.00 0.00 C ATOM 48 C LEU A 3 10.770 -0.175 1.393 1.00 0.00 C ATOM 49 O LEU A 3 9.572 -0.172 1.667 1.00 0.00 O ATOM 50 CB LEU A 3 12.783 0.269 2.790 1.00 0.00 C ATOM 51 CG LEU A 3 12.158 1.594 3.239 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.218 1.371 4.412 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.238 2.596 3.603 1.00 0.00 C ATOM 0 H LEU A 3 13.496 -1.896 1.840 1.00 0.00 H new ATOM 0 HA LEU A 3 11.231 -1.181 3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.377 -0.132 3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.470 0.469 1.968 1.00 0.00 H new ATOM 0 HG LEU A 3 11.579 2.000 2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.784 2.323 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.422 0.688 4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.773 0.942 5.246 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.775 3.531 3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.845 2.198 4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.871 2.780 2.735 1.00 0.00 H new ATOM 65 N ILE A 4 11.258 0.332 0.280 1.00 0.00 N ATOM 66 CA ILE A 4 10.443 1.100 -0.651 1.00 0.00 C ATOM 67 C ILE A 4 9.258 0.292 -1.174 1.00 0.00 C ATOM 68 O ILE A 4 8.187 0.835 -1.433 1.00 0.00 O ATOM 69 CB ILE A 4 11.313 1.610 -1.813 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.269 2.687 -1.290 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.469 2.135 -2.970 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.577 3.961 -0.851 1.00 0.00 C ATOM 0 H ILE A 4 12.230 0.226 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 4 10.032 1.953 -0.111 1.00 0.00 H new ATOM 0 HB ILE A 4 11.891 0.774 -2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.831 2.282 -0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.991 2.928 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.123 2.485 -3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.832 1.335 -3.347 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.848 2.960 -2.622 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.320 4.674 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.037 4.391 -1.695 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.875 3.736 -0.048 1.00 0.00 H new ATOM 84 N HIS A 5 9.434 -1.013 -1.263 1.00 0.00 N ATOM 85 CA HIS A 5 8.396 -1.882 -1.803 1.00 0.00 C ATOM 86 C HIS A 5 7.326 -2.120 -0.752 1.00 0.00 C ATOM 87 O HIS A 5 6.154 -2.334 -1.069 1.00 0.00 O ATOM 88 CB HIS A 5 8.994 -3.209 -2.272 1.00 0.00 C ATOM 89 CG HIS A 5 10.096 -3.030 -3.264 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.999 -3.393 -4.585 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.333 -2.507 -3.112 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.129 -3.102 -5.197 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.952 -2.564 -4.326 1.00 0.00 N ATOM 0 H HIS A 5 10.283 -1.497 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 5 7.941 -1.394 -2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.374 -3.756 -1.409 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.208 -3.820 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.754 -2.116 -2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.343 -3.277 -6.241 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.899 -2.242 -4.525 1.00 0.00 H new ATOM 102 N ALA A 6 7.734 -2.040 0.504 1.00 0.00 N ATOM 103 CA ALA A 6 6.818 -2.185 1.610 1.00 0.00 C ATOM 104 C ALA A 6 6.147 -0.859 1.866 1.00 0.00 C ATOM 105 O ALA A 6 5.005 -0.793 2.315 1.00 0.00 O ATOM 106 CB ALA A 6 7.557 -2.651 2.853 1.00 0.00 C ATOM 0 H ALA A 6 8.702 -1.874 0.778 1.00 0.00 H new ATOM 0 HA ALA A 6 6.066 -2.934 1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.852 -2.755 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.030 -3.613 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.320 -1.919 3.118 1.00 0.00 H new ATOM 112 N VAL A 7 6.892 0.198 1.589 1.00 0.00 N ATOM 113 CA VAL A 7 6.372 1.546 1.618 1.00 0.00 C ATOM 114 C VAL A 7 5.213 1.678 0.656 1.00 0.00 C ATOM 115 O VAL A 7 4.111 2.070 1.026 1.00 0.00 O ATOM 116 CB VAL A 7 7.468 2.562 1.231 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.874 3.882 0.758 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.403 2.781 2.397 1.00 0.00 C ATOM 0 H VAL A 7 7.879 0.140 1.337 1.00 0.00 H new ATOM 0 HA VAL A 7 6.033 1.756 2.632 1.00 0.00 H new ATOM 0 HB VAL A 7 8.032 2.147 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.678 4.569 0.495 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.247 3.706 -0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.271 4.316 1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.173 3.499 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.840 3.167 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.871 1.835 2.671 1.00 0.00 H new ATOM 128 N ARG A 8 5.480 1.324 -0.579 1.00 0.00 N ATOM 129 CA ARG A 8 4.507 1.441 -1.638 1.00 0.00 C ATOM 130 C ARG A 8 3.303 0.552 -1.386 1.00 0.00 C ATOM 131 O ARG A 8 2.165 0.972 -1.573 1.00 0.00 O ATOM 132 CB ARG A 8 5.180 1.106 -2.950 1.00 0.00 C ATOM 133 CG ARG A 8 6.181 2.170 -3.364 1.00 0.00 C ATOM 134 CD ARG A 8 6.751 1.895 -4.745 1.00 0.00 C ATOM 135 NE ARG A 8 5.701 1.820 -5.764 1.00 0.00 N ATOM 136 CZ ARG A 8 5.548 2.699 -6.755 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.360 3.744 -6.860 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.570 2.534 -7.638 1.00 0.00 N ATOM 0 H ARG A 8 6.379 0.946 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 8 4.132 2.464 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.688 0.145 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.424 0.997 -3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.698 3.147 -3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.992 2.210 -2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.458 2.681 -5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.308 0.958 -4.728 1.00 0.00 H new ATOM 0 HE ARG A 8 5.042 1.043 -5.712 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.108 3.879 -6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.236 4.412 -7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.939 1.737 -7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.450 3.204 -8.397 1.00 0.00 H new ATOM 152 N GLY A 9 3.551 -0.660 -0.917 1.00 0.00 N ATOM 153 CA GLY A 9 2.460 -1.551 -0.576 1.00 0.00 C ATOM 154 C GLY A 9 1.733 -1.097 0.673 1.00 0.00 C ATOM 155 O GLY A 9 0.704 -1.654 1.047 1.00 0.00 O ATOM 0 H GLY A 9 4.484 -1.043 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.757 -1.600 -1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.847 -2.559 -0.425 1.00 0.00 H new ATOM 159 N TYR A 10 2.275 -0.077 1.314 1.00 0.00 N ATOM 160 CA TYR A 10 1.664 0.511 2.481 1.00 0.00 C ATOM 161 C TYR A 10 0.698 1.625 2.075 1.00 0.00 C ATOM 162 O TYR A 10 -0.492 1.537 2.359 1.00 0.00 O ATOM 163 CB TYR A 10 2.762 1.022 3.426 1.00 0.00 C ATOM 164 CG TYR A 10 2.352 2.164 4.317 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.880 3.427 4.108 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.450 1.987 5.356 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.520 4.490 4.904 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.081 3.047 6.161 1.00 0.00 C ATOM 169 CZ TYR A 10 1.621 4.296 5.931 1.00 0.00 C ATOM 170 OH TYR A 10 1.253 5.357 6.727 1.00 0.00 O ATOM 0 H TYR A 10 3.152 0.364 1.036 1.00 0.00 H new ATOM 0 HA TYR A 10 1.080 -0.242 3.010 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.096 0.194 4.052 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.618 1.336 2.828 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.587 3.580 3.306 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.031 1.008 5.538 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.939 5.469 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.375 2.899 6.965 1.00 0.00 H new ATOM 0 HH TYR A 10 0.612 5.052 7.403 1.00 0.00 H new ATOM 180 N TRP A 11 1.193 2.659 1.389 1.00 0.00 N ATOM 181 CA TRP A 11 0.349 3.810 1.073 1.00 0.00 C ATOM 182 C TRP A 11 -0.537 3.578 -0.155 1.00 0.00 C ATOM 183 O TRP A 11 -1.674 4.046 -0.186 1.00 0.00 O ATOM 184 CB TRP A 11 1.165 5.107 0.938 1.00 0.00 C ATOM 185 CG TRP A 11 2.185 5.133 -0.164 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.434 4.593 -0.142 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.055 5.787 -1.430 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.082 4.850 -1.325 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.259 5.588 -2.129 1.00 0.00 C ATOM 190 CE3 TRP A 11 1.037 6.519 -2.039 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.471 6.092 -3.409 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.247 7.023 -3.310 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.456 6.810 -3.982 1.00 0.00 C ATOM 0 H TRP A 11 2.153 2.722 1.049 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.321 3.931 1.924 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.472 5.934 0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.676 5.291 1.883 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.855 4.042 0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.024 4.541 -1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.101 6.690 -1.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.401 5.923 -3.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.465 7.591 -3.792 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.591 7.220 -4.972 1.00 0.00 H new ATOM 204 N LEU A 12 -0.049 2.829 -1.142 1.00 0.00 N ATOM 205 CA LEU A 12 -0.823 2.588 -2.362 1.00 0.00 C ATOM 206 C LEU A 12 -1.993 1.676 -2.061 1.00 0.00 C ATOM 207 O LEU A 12 -3.026 1.722 -2.724 1.00 0.00 O ATOM 208 CB LEU A 12 0.048 1.957 -3.449 1.00 0.00 C ATOM 209 CG LEU A 12 1.139 2.858 -4.013 1.00 0.00 C ATOM 210 CD1 LEU A 12 2.021 2.088 -4.982 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.517 4.055 -4.703 1.00 0.00 C ATOM 0 H LEU A 12 0.868 2.382 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.190 3.548 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.515 1.060 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.596 1.638 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 12 1.761 3.209 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.794 2.749 -5.374 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.488 1.251 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.414 1.711 -5.805 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.304 4.694 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.123 3.714 -5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.079 4.619 -3.986 1.00 0.00 H new ATOM 223 N THR A 13 -1.800 0.847 -1.056 1.00 0.00 N ATOM 224 CA THR A 13 -2.802 -0.089 -0.601 1.00 0.00 C ATOM 225 C THR A 13 -3.682 0.543 0.498 1.00 0.00 C ATOM 226 O THR A 13 -4.730 0.012 0.871 1.00 0.00 O ATOM 227 CB THR A 13 -2.080 -1.371 -0.117 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.072 -2.358 -1.156 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.680 -1.945 1.147 1.00 0.00 C ATOM 0 H THR A 13 -0.929 0.805 -0.526 1.00 0.00 H new ATOM 0 HA THR A 13 -3.478 -0.352 -1.415 1.00 0.00 H new ATOM 0 HB THR A 13 -1.056 -1.084 0.124 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.612 -3.163 -0.839 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.131 -2.841 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.617 -1.208 1.947 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.725 -2.200 0.970 1.00 0.00 H new ATOM 237 N ASN A 14 -3.273 1.714 0.967 1.00 0.00 N ATOM 238 CA ASN A 14 -3.958 2.387 2.063 1.00 0.00 C ATOM 239 C ASN A 14 -4.988 3.394 1.568 1.00 0.00 C ATOM 240 O ASN A 14 -6.160 3.322 1.928 1.00 0.00 O ATOM 241 CB ASN A 14 -2.940 3.124 2.916 1.00 0.00 C ATOM 242 CG ASN A 14 -3.072 2.810 4.387 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.816 3.468 5.113 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.341 1.801 4.831 1.00 0.00 N ATOM 0 H ASN A 14 -2.466 2.220 0.603 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.477 1.621 2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.936 2.863 2.582 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.056 4.197 2.766 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.379 1.538 5.816 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.739 1.286 4.189 1.00 0.00 H new ATOM 251 N LYS A 15 -4.531 4.337 0.746 1.00 0.00 N ATOM 252 CA LYS A 15 -5.355 5.471 0.323 1.00 0.00 C ATOM 253 C LYS A 15 -6.549 5.004 -0.488 1.00 0.00 C ATOM 254 O LYS A 15 -7.608 5.631 -0.481 1.00 0.00 O ATOM 255 CB LYS A 15 -4.513 6.442 -0.503 1.00 0.00 C ATOM 256 CG LYS A 15 -3.157 6.734 0.115 1.00 0.00 C ATOM 257 CD LYS A 15 -3.292 7.325 1.511 1.00 0.00 C ATOM 258 CE LYS A 15 -1.936 7.546 2.161 1.00 0.00 C ATOM 259 NZ LYS A 15 -2.068 8.091 3.537 1.00 0.00 N ATOM 0 H LYS A 15 -3.588 4.339 0.357 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.725 5.977 1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.369 6.029 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.060 7.377 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.573 5.815 0.164 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.608 7.427 -0.522 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.827 8.273 1.455 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.889 6.658 2.133 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.390 6.603 2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.348 8.233 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.123 8.229 3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.567 9.003 3.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.607 7.423 4.125 1.00 0.00 H new ATOM 273 N VAL A 16 -6.348 3.909 -1.191 1.00 0.00 N ATOM 274 CA VAL A 16 -7.396 3.255 -1.948 1.00 0.00 C ATOM 275 C VAL A 16 -8.502 2.742 -1.024 1.00 0.00 C ATOM 276 O VAL A 16 -8.272 1.863 -0.188 1.00 0.00 O ATOM 277 CB VAL A 16 -6.805 2.086 -2.766 1.00 0.00 C ATOM 278 CG1 VAL A 16 -5.871 1.256 -1.898 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.904 1.214 -3.359 1.00 0.00 C ATOM 0 H VAL A 16 -5.443 3.443 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.833 3.986 -2.629 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.234 2.507 -3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.461 0.435 -2.486 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.057 1.884 -1.535 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.425 0.853 -1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.455 0.400 -3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.514 0.801 -2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.530 1.816 -4.018 1.00 0.00 H new ATOM 289 N PRO A 17 -9.706 3.313 -1.129 1.00 0.00 N ATOM 290 CA PRO A 17 -10.855 2.829 -0.379 1.00 0.00 C ATOM 291 C PRO A 17 -11.299 1.468 -0.897 1.00 0.00 C ATOM 292 O PRO A 17 -11.726 1.332 -2.047 1.00 0.00 O ATOM 293 CB PRO A 17 -11.928 3.892 -0.628 1.00 0.00 C ATOM 294 CG PRO A 17 -11.523 4.568 -1.895 1.00 0.00 C ATOM 295 CD PRO A 17 -10.024 4.479 -1.962 1.00 0.00 C ATOM 0 HA PRO A 17 -10.644 2.690 0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.916 3.440 -0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.979 4.601 0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.980 4.083 -2.757 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.851 5.607 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.676 4.346 -2.986 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.552 5.384 -1.580 1.00 0.00 H new ATOM 303 N ILE A 18 -11.211 0.468 -0.040 1.00 0.00 N ATOM 304 CA ILE A 18 -11.480 -0.905 -0.442 1.00 0.00 C ATOM 305 C ILE A 18 -12.749 -1.440 0.195 1.00 0.00 C ATOM 306 O ILE A 18 -12.878 -2.634 0.469 1.00 0.00 O ATOM 307 CB ILE A 18 -10.294 -1.839 -0.117 1.00 0.00 C ATOM 308 CG1 ILE A 18 -9.907 -1.724 1.363 1.00 0.00 C ATOM 309 CG2 ILE A 18 -9.107 -1.514 -1.011 1.00 0.00 C ATOM 310 CD1 ILE A 18 -8.743 -2.606 1.761 1.00 0.00 C ATOM 0 H ILE A 18 -10.955 0.578 0.941 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.619 -0.888 -1.523 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.599 -2.868 -0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.656 -0.686 1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.771 -1.981 1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.278 -2.180 -0.771 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.390 -1.648 -2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.801 -0.481 -0.848 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.529 -2.469 2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.996 -3.649 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.864 -2.335 1.175 1.00 0.00 H new ATOM 322 N LYS A 19 -13.686 -0.544 0.413 1.00 0.00 N ATOM 323 CA LYS A 19 -15.004 -0.924 0.900 1.00 0.00 C ATOM 324 C LYS A 19 -15.983 -0.924 -0.263 1.00 0.00 C ATOM 325 O LYS A 19 -16.944 -1.695 -0.291 1.00 0.00 O ATOM 326 CB LYS A 19 -15.483 0.021 2.007 1.00 0.00 C ATOM 327 CG LYS A 19 -14.661 -0.073 3.285 1.00 0.00 C ATOM 328 CD LYS A 19 -15.213 0.822 4.386 1.00 0.00 C ATOM 329 CE LYS A 19 -15.083 2.299 4.041 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.662 2.734 3.952 1.00 0.00 N ATOM 0 H LYS A 19 -13.564 0.457 0.262 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.946 -1.924 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.450 1.046 1.638 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.525 -0.201 2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.646 -1.106 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.629 0.207 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.262 0.581 4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.684 0.619 5.317 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.581 2.493 3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.596 2.893 4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.618 3.773 3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.142 2.392 4.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.232 2.341 3.090 1.00 0.00 H new ATOM 344 N ARG A 20 -15.720 -0.051 -1.223 1.00 0.00 N ATOM 345 CA ARG A 20 -16.491 0.006 -2.454 1.00 0.00 C ATOM 346 C ARG A 20 -16.108 -1.153 -3.366 1.00 0.00 C ATOM 347 O ARG A 20 -14.959 -1.600 -3.361 1.00 0.00 O ATOM 348 CB ARG A 20 -16.227 1.326 -3.187 1.00 0.00 C ATOM 349 CG ARG A 20 -14.764 1.520 -3.559 1.00 0.00 C ATOM 350 CD ARG A 20 -14.563 2.705 -4.484 1.00 0.00 C ATOM 351 NE ARG A 20 -13.154 2.877 -4.837 1.00 0.00 N ATOM 352 CZ ARG A 20 -12.698 2.991 -6.087 1.00 0.00 C ATOM 353 NH1 ARG A 20 -13.528 2.905 -7.120 1.00 0.00 N ATOM 354 NH2 ARG A 20 -11.406 3.180 -6.306 1.00 0.00 N ATOM 0 H ARG A 20 -14.968 0.636 -1.171 1.00 0.00 H new ATOM 0 HA ARG A 20 -17.549 -0.062 -2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -16.833 1.360 -4.092 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -16.549 2.155 -2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.176 1.664 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.390 0.617 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -15.152 2.564 -5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.932 3.611 -4.002 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.474 2.912 -4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.524 2.751 -6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.170 2.993 -8.071 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.759 3.239 -5.520 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.058 3.267 -7.261 1.00 0.00 H new ATOM 368 N PRO A 21 -17.058 -1.656 -4.159 1.00 0.00 N ATOM 369 CA PRO A 21 -16.772 -2.648 -5.195 1.00 0.00 C ATOM 370 C PRO A 21 -16.149 -2.000 -6.432 1.00 0.00 C ATOM 371 O PRO A 21 -16.569 -2.256 -7.562 1.00 0.00 O ATOM 372 CB PRO A 21 -18.150 -3.222 -5.516 1.00 0.00 C ATOM 373 CG PRO A 21 -19.102 -2.115 -5.220 1.00 0.00 C ATOM 374 CD PRO A 21 -18.493 -1.322 -4.093 1.00 0.00 C ATOM 0 HA PRO A 21 -16.055 -3.402 -4.872 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -18.216 -3.532 -6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -18.364 -4.101 -4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -19.254 -1.488 -6.099 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -20.078 -2.508 -4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -18.661 -0.253 -4.221 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -18.924 -1.599 -3.131 1.00 0.00 H new ATOM 382 N SER A 22 -15.142 -1.162 -6.190 1.00 0.00 N ATOM 383 CA SER A 22 -14.466 -0.401 -7.233 1.00 0.00 C ATOM 384 C SER A 22 -15.456 0.491 -7.984 1.00 0.00 C ATOM 385 O SER A 22 -15.924 1.487 -7.388 1.00 0.00 O ATOM 386 CB SER A 22 -13.738 -1.345 -8.194 1.00 0.00 C ATOM 387 OG SER A 22 -12.875 -2.221 -7.482 1.00 0.00 O ATOM 388 OXT SER A 22 -15.761 0.203 -9.161 1.00 0.00 O ATOM 0 H SER A 22 -14.771 -0.993 -5.255 1.00 0.00 H new ATOM 0 HA SER A 22 -13.725 0.246 -6.764 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.465 -1.925 -8.762 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.161 -0.765 -8.914 1.00 0.00 H new ATOM 0 HG SER A 22 -12.421 -2.817 -8.113 1.00 0.00 H new TER 394 SER A 22