USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.14 F(o=-1.8!,f=-1.1) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -87:sc= 0.44 USER MOD Single : A 11 SER OG : rot -27:sc= 0.621 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.791 F(o=-1.8!,f=-0.79) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -14:sc= 0.801 USER MOD Single : A 18 THR OG1 : rot -17:sc= 0.627 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.866 0.895 10.936 1.00 0.00 C HETATM 2 O ACE A 0 1.765 1.033 10.403 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.027 0.040 12.163 1.00 0.00 C HETATM 0 H1 ACE A 0 3.729 -0.768 11.954 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.408 0.649 12.983 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.061 -0.381 12.442 1.00 0.00 H new ATOM 7 N MET A 1 3.970 1.478 10.480 1.00 0.00 N ATOM 8 CA MET A 1 3.952 2.333 9.298 1.00 0.00 C ATOM 9 C MET A 1 4.343 1.546 8.050 1.00 0.00 C ATOM 10 O MET A 1 5.406 0.927 8.003 1.00 0.00 O ATOM 11 CB MET A 1 4.898 3.522 9.489 1.00 0.00 C ATOM 12 CG MET A 1 6.334 3.122 9.787 1.00 0.00 C ATOM 13 SD MET A 1 7.397 4.540 10.118 1.00 0.00 S ATOM 14 CE MET A 1 8.963 3.727 10.422 1.00 0.00 C ATOM 0 H MET A 1 4.889 1.374 10.911 1.00 0.00 H new ATOM 0 HA MET A 1 2.937 2.706 9.164 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.881 4.136 8.589 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.527 4.142 10.305 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.349 2.453 10.647 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.734 2.563 8.941 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.725 4.475 10.642 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.863 3.050 11.271 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.256 3.160 9.538 1.00 0.00 H new ATOM 24 N ASN A 2 3.475 1.570 7.043 1.00 0.00 N ATOM 25 CA ASN A 2 3.736 0.858 5.797 1.00 0.00 C ATOM 26 C ASN A 2 3.737 1.817 4.612 1.00 0.00 C ATOM 27 O ASN A 2 3.820 1.388 3.461 1.00 0.00 O ATOM 28 CB ASN A 2 2.693 -0.239 5.570 1.00 0.00 C ATOM 29 CG ASN A 2 3.107 -1.214 4.480 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.837 -0.860 3.227 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.671 -2.271 4.762 1.00 0.00 N flip ATOM 0 H ASN A 2 2.588 2.073 7.065 1.00 0.00 H new ATOM 0 HA ASN A 2 4.721 0.399 5.879 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.534 -0.784 6.500 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.741 0.218 5.302 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.859 -2.504 5.737 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.950 -2.914 4.021 1.00 0.00 H new ATOM 38 N TRP A 3 3.650 3.115 4.890 1.00 0.00 N ATOM 39 CA TRP A 3 3.643 4.110 3.826 1.00 0.00 C ATOM 40 C TRP A 3 4.795 3.882 2.873 1.00 0.00 C ATOM 41 O TRP A 3 4.761 4.353 1.738 1.00 0.00 O ATOM 42 CB TRP A 3 3.754 5.520 4.381 1.00 0.00 C ATOM 43 CG TRP A 3 4.983 5.726 5.201 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.102 5.559 6.540 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.269 6.125 4.728 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.380 5.858 6.943 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.116 6.207 5.844 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.781 6.428 3.471 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.449 6.582 5.735 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.107 6.798 3.360 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.929 6.874 4.489 1.00 0.00 C ATOM 0 H TRP A 3 3.584 3.498 5.833 1.00 0.00 H new ATOM 0 HA TRP A 3 2.694 4.004 3.300 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.751 6.231 3.555 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.876 5.735 4.990 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.307 5.237 7.196 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.724 5.825 7.903 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.151 6.375 2.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.085 6.641 6.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.515 7.032 2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.962 7.169 4.374 1.00 0.00 H new ATOM 62 N THR A 4 5.820 3.173 3.355 1.00 0.00 N ATOM 63 CA THR A 4 6.997 2.886 2.553 1.00 0.00 C ATOM 64 C THR A 4 6.601 2.641 1.104 1.00 0.00 C ATOM 65 O THR A 4 6.331 1.510 0.700 1.00 0.00 O ATOM 66 CB THR A 4 7.768 1.664 3.081 1.00 0.00 C ATOM 67 OG1 THR A 4 8.046 1.824 4.478 1.00 0.00 O ATOM 68 CG2 THR A 4 9.072 1.475 2.321 1.00 0.00 C ATOM 0 H THR A 4 5.851 2.790 4.300 1.00 0.00 H new ATOM 0 HA THR A 4 7.650 3.756 2.618 1.00 0.00 H new ATOM 0 HB THR A 4 7.147 0.781 2.932 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.535 1.041 4.806 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.599 0.605 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.858 1.324 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.695 2.361 2.442 1.00 0.00 H new ATOM 76 N GLY A 5 6.562 3.718 0.335 1.00 0.00 N ATOM 77 CA GLY A 5 6.161 3.634 -1.050 1.00 0.00 C ATOM 78 C GLY A 5 5.193 4.745 -1.412 1.00 0.00 C ATOM 79 O GLY A 5 4.353 4.588 -2.292 1.00 0.00 O ATOM 0 H GLY A 5 6.804 4.657 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.041 3.693 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.695 2.667 -1.238 1.00 0.00 H new ATOM 83 N LEU A 6 5.303 5.866 -0.708 1.00 0.00 N ATOM 84 CA LEU A 6 4.440 7.021 -0.943 1.00 0.00 C ATOM 85 C LEU A 6 5.215 8.130 -1.644 1.00 0.00 C ATOM 86 O LEU A 6 4.773 9.277 -1.708 1.00 0.00 O ATOM 87 CB LEU A 6 3.869 7.516 0.398 1.00 0.00 C ATOM 88 CG LEU A 6 4.661 8.610 1.149 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.230 8.665 2.607 1.00 0.00 C ATOM 90 CD2 LEU A 6 6.164 8.385 1.076 1.00 0.00 C ATOM 0 H LEU A 6 5.987 6.001 0.037 1.00 0.00 H new ATOM 0 HA LEU A 6 3.614 6.728 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.863 7.894 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.772 6.656 1.061 1.00 0.00 H new ATOM 0 HG LEU A 6 4.439 9.558 0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.796 9.440 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.166 8.894 2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.419 7.701 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.678 9.179 1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.410 7.422 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.483 8.392 0.034 1.00 0.00 H new ATOM 102 N TYR A 7 6.369 7.762 -2.179 1.00 0.00 N ATOM 103 CA TYR A 7 7.249 8.712 -2.842 1.00 0.00 C ATOM 104 C TYR A 7 7.694 8.238 -4.226 1.00 0.00 C ATOM 105 O TYR A 7 7.484 8.931 -5.223 1.00 0.00 O ATOM 106 CB TYR A 7 8.472 8.974 -1.960 1.00 0.00 C ATOM 107 CG TYR A 7 9.129 7.709 -1.455 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.403 6.785 -0.722 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.462 7.429 -1.725 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.970 5.627 -0.273 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.048 6.261 -1.271 1.00 0.00 C ATOM 112 CZ TYR A 7 10.296 5.361 -0.545 1.00 0.00 C ATOM 113 OH TYR A 7 10.869 4.195 -0.093 1.00 0.00 O ATOM 0 H TYR A 7 6.720 6.804 -2.166 1.00 0.00 H new ATOM 0 HA TYR A 7 6.685 9.633 -2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.202 9.553 -2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.173 9.584 -1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.365 6.985 -0.501 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.049 8.132 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.382 4.921 0.294 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.087 6.055 -1.483 1.00 0.00 H new ATOM 0 HH TYR A 7 11.808 4.163 -0.372 1.00 0.00 H new ATOM 123 N THR A 8 8.309 7.060 -4.288 1.00 0.00 N ATOM 124 CA THR A 8 8.798 6.518 -5.555 1.00 0.00 C ATOM 125 C THR A 8 8.020 5.284 -5.984 1.00 0.00 C ATOM 126 O THR A 8 8.492 4.501 -6.809 1.00 0.00 O ATOM 127 CB THR A 8 10.282 6.133 -5.453 1.00 0.00 C ATOM 128 OG1 THR A 8 10.453 5.158 -4.419 1.00 0.00 O ATOM 129 CG2 THR A 8 11.145 7.353 -5.165 1.00 0.00 C ATOM 0 H THR A 8 8.481 6.463 -3.479 1.00 0.00 H new ATOM 0 HA THR A 8 8.662 7.306 -6.296 1.00 0.00 H new ATOM 0 HB THR A 8 10.598 5.714 -6.408 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.587 5.612 -3.561 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.190 7.052 -5.098 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.028 8.080 -5.969 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.836 7.803 -4.222 1.00 0.00 H new ATOM 137 N LEU A 9 6.828 5.112 -5.435 1.00 0.00 N ATOM 138 CA LEU A 9 6.011 3.954 -5.770 1.00 0.00 C ATOM 139 C LEU A 9 4.541 4.318 -5.863 1.00 0.00 C ATOM 140 O LEU A 9 3.909 4.133 -6.901 1.00 0.00 O ATOM 141 CB LEU A 9 6.223 2.854 -4.732 1.00 0.00 C ATOM 142 CG LEU A 9 7.649 2.302 -4.674 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.845 1.466 -3.424 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.959 1.486 -5.919 1.00 0.00 C ATOM 0 H LEU A 9 6.407 5.752 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 9 6.322 3.591 -6.750 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.958 3.243 -3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.538 2.034 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 9 8.341 3.143 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.865 1.082 -3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.668 2.082 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.143 0.632 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.977 1.102 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.261 0.652 -5.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.861 2.118 -6.802 1.00 0.00 H new ATOM 156 N LEU A 10 4.032 4.862 -4.776 1.00 0.00 N ATOM 157 CA LEU A 10 2.631 5.265 -4.670 1.00 0.00 C ATOM 158 C LEU A 10 1.692 4.246 -5.318 1.00 0.00 C ATOM 159 O LEU A 10 1.182 3.350 -4.647 1.00 0.00 O ATOM 160 CB LEU A 10 2.438 6.646 -5.290 1.00 0.00 C ATOM 161 CG LEU A 10 3.212 7.766 -4.589 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.711 7.582 -4.770 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.771 9.126 -5.108 1.00 0.00 C ATOM 0 H LEU A 10 4.576 5.041 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 10 2.375 5.308 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.744 6.608 -6.335 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.376 6.892 -5.278 1.00 0.00 H new ATOM 0 HG LEU A 10 2.991 7.717 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.240 8.389 -4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.014 6.626 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.954 7.599 -5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.332 9.909 -4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.958 9.185 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.706 9.260 -4.918 1.00 0.00 H new ATOM 175 N SER A 11 1.467 4.390 -6.621 1.00 0.00 N ATOM 176 CA SER A 11 0.592 3.479 -7.352 1.00 0.00 C ATOM 177 C SER A 11 1.196 2.077 -7.424 1.00 0.00 C ATOM 178 O SER A 11 0.605 1.165 -8.001 1.00 0.00 O ATOM 179 CB SER A 11 0.335 4.009 -8.765 1.00 0.00 C ATOM 180 OG SER A 11 -0.540 3.154 -9.480 1.00 0.00 O ATOM 0 H SER A 11 1.878 5.128 -7.192 1.00 0.00 H new ATOM 0 HA SER A 11 -0.355 3.418 -6.815 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.095 5.009 -8.709 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.280 4.098 -9.301 1.00 0.00 H new ATOM 0 HG SER A 11 -0.462 2.241 -9.132 1.00 0.00 H new ATOM 186 N ARG A 12 2.377 1.917 -6.833 1.00 0.00 N ATOM 187 CA ARG A 12 3.065 0.630 -6.826 1.00 0.00 C ATOM 188 C ARG A 12 3.020 0.009 -5.435 1.00 0.00 C ATOM 189 O ARG A 12 3.765 -0.925 -5.135 1.00 0.00 O ATOM 190 CB ARG A 12 4.521 0.807 -7.263 1.00 0.00 C ATOM 191 CG ARG A 12 4.686 1.579 -8.562 1.00 0.00 C ATOM 192 CD ARG A 12 6.153 1.843 -8.867 1.00 0.00 C ATOM 193 NE ARG A 12 6.900 0.606 -9.069 1.00 0.00 N ATOM 194 CZ ARG A 12 8.209 0.562 -9.300 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.913 1.685 -9.360 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.815 -0.605 -9.474 1.00 0.00 N ATOM 0 H ARG A 12 2.878 2.664 -6.352 1.00 0.00 H new ATOM 0 HA ARG A 12 2.558 -0.034 -7.526 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.067 1.324 -6.473 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.978 -0.176 -7.376 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.238 1.016 -9.381 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.150 2.526 -8.495 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.232 2.464 -9.759 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.598 2.406 -8.047 1.00 0.00 H new ATOM 0 HE ARG A 12 6.389 -0.276 -9.031 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.450 2.585 -9.229 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.917 1.649 -9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.277 -1.470 -9.431 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.819 -0.637 -9.651 1.00 0.00 H new ATOM 210 N VAL A 13 2.136 0.532 -4.594 1.00 0.00 N ATOM 211 CA VAL A 13 1.992 0.047 -3.230 1.00 0.00 C ATOM 212 C VAL A 13 0.562 -0.393 -2.951 1.00 0.00 C ATOM 213 O VAL A 13 -0.263 0.397 -2.490 1.00 0.00 O ATOM 214 CB VAL A 13 2.391 1.136 -2.220 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.509 0.564 -0.820 1.00 0.00 C ATOM 216 CG2 VAL A 13 3.691 1.796 -2.642 1.00 0.00 C ATOM 0 H VAL A 13 1.505 1.296 -4.836 1.00 0.00 H new ATOM 0 HA VAL A 13 2.655 -0.811 -3.119 1.00 0.00 H new ATOM 0 HB VAL A 13 1.606 1.892 -2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.792 1.356 -0.126 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.551 0.142 -0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.269 -0.217 -0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.961 2.565 -1.918 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.481 1.047 -2.687 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.566 2.251 -3.624 1.00 0.00 H new ATOM 226 N ASN A 14 0.271 -1.656 -3.246 1.00 0.00 N ATOM 227 CA ASN A 14 -1.060 -2.208 -3.022 1.00 0.00 C ATOM 228 C ASN A 14 -1.493 -2.016 -1.571 1.00 0.00 C ATOM 229 O ASN A 14 -1.131 -2.800 -0.693 1.00 0.00 O ATOM 230 CB ASN A 14 -1.093 -3.694 -3.391 1.00 0.00 C ATOM 231 CG ASN A 14 0.196 -4.421 -3.044 1.00 0.00 C ATOM 232 OD1 ASN A 14 0.893 -3.949 -2.016 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 0.562 -5.397 -3.697 1.00 0.00 N flip ATOM 0 H ASN A 14 0.940 -2.317 -3.641 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.760 -1.671 -3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.924 -4.173 -2.873 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.283 -3.793 -4.460 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.002 -5.728 -4.479 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.430 -5.875 -3.456 1.00 0.00 H new ATOM 240 N ARG A 15 -2.269 -0.964 -1.328 1.00 0.00 N ATOM 241 CA ARG A 15 -2.750 -0.658 0.014 1.00 0.00 C ATOM 242 C ARG A 15 -3.471 -1.856 0.626 1.00 0.00 C ATOM 243 O ARG A 15 -3.375 -2.101 1.828 1.00 0.00 O ATOM 244 CB ARG A 15 -3.687 0.552 -0.021 1.00 0.00 C ATOM 245 CG ARG A 15 -4.191 0.971 1.352 1.00 0.00 C ATOM 246 CD ARG A 15 -5.096 2.188 1.266 1.00 0.00 C ATOM 247 NE ARG A 15 -5.583 2.602 2.579 1.00 0.00 N ATOM 248 CZ ARG A 15 -6.317 3.691 2.784 1.00 0.00 C ATOM 249 NH1 ARG A 15 -6.649 4.473 1.764 1.00 0.00 N ATOM 250 NH2 ARG A 15 -6.721 3.999 4.008 1.00 0.00 N ATOM 0 H ARG A 15 -2.578 -0.308 -2.045 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.886 -0.424 0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.165 1.392 -0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.541 0.321 -0.658 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.734 0.144 1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.343 1.192 2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.552 3.012 0.805 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.944 1.964 0.619 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.346 2.023 3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.341 4.239 0.820 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.212 5.308 1.924 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.469 3.400 4.794 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.284 4.835 4.164 1.00 0.00 H new ATOM 264 N HIS A 16 -4.191 -2.600 -0.209 1.00 0.00 N ATOM 265 CA HIS A 16 -4.928 -3.770 0.254 1.00 0.00 C ATOM 266 C HIS A 16 -4.154 -5.054 -0.034 1.00 0.00 C ATOM 267 O HIS A 16 -3.484 -5.594 0.845 1.00 0.00 O ATOM 268 CB HIS A 16 -6.306 -3.830 -0.410 1.00 0.00 C ATOM 269 CG HIS A 16 -7.162 -2.636 -0.120 1.00 0.00 C ATOM 270 ND1 HIS A 16 -7.320 -1.590 -1.006 1.00 0.00 N ATOM 271 CD2 HIS A 16 -7.911 -2.325 0.964 1.00 0.00 C ATOM 272 CE1 HIS A 16 -8.128 -0.688 -0.477 1.00 0.00 C ATOM 273 NE2 HIS A 16 -8.501 -1.110 0.715 1.00 0.00 N ATOM 0 H HIS A 16 -4.279 -2.413 -1.208 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.057 -3.681 1.333 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.177 -3.921 -1.488 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.824 -4.728 -0.074 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.024 -2.921 1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.431 0.238 -0.942 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.127 -0.614 1.350 1.00 0.00 H new ATOM 282 N SER A 17 -4.248 -5.535 -1.270 1.00 0.00 N ATOM 283 CA SER A 17 -3.556 -6.755 -1.671 1.00 0.00 C ATOM 284 C SER A 17 -3.360 -6.800 -3.183 1.00 0.00 C ATOM 285 O SER A 17 -2.268 -6.536 -3.684 1.00 0.00 O ATOM 286 CB SER A 17 -4.338 -7.987 -1.210 1.00 0.00 C ATOM 287 OG SER A 17 -4.465 -8.015 0.201 1.00 0.00 O ATOM 0 H SER A 17 -4.797 -5.099 -2.011 1.00 0.00 H new ATOM 0 HA SER A 17 -2.575 -6.757 -1.196 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.328 -7.985 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.832 -8.890 -1.550 1.00 0.00 H new ATOM 0 HG SER A 17 -3.843 -7.370 0.598 1.00 0.00 H new ATOM 293 N THR A 18 -4.426 -7.138 -3.904 1.00 0.00 N ATOM 294 CA THR A 18 -4.370 -7.218 -5.359 1.00 0.00 C ATOM 295 C THR A 18 -5.761 -7.080 -5.970 1.00 0.00 C ATOM 296 O THR A 18 -6.075 -6.071 -6.599 1.00 0.00 O ATOM 297 CB THR A 18 -3.746 -8.549 -5.826 1.00 0.00 C ATOM 298 OG1 THR A 18 -2.437 -8.701 -5.263 1.00 0.00 O ATOM 299 CG2 THR A 18 -3.656 -8.604 -7.344 1.00 0.00 C ATOM 0 H THR A 18 -5.338 -7.360 -3.504 1.00 0.00 H new ATOM 0 HA THR A 18 -3.743 -6.393 -5.697 1.00 0.00 H new ATOM 0 HB THR A 18 -4.387 -9.362 -5.485 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.117 -7.833 -4.939 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.213 -9.552 -7.648 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.655 -8.517 -7.771 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.036 -7.782 -7.702 1.00 0.00 H new ATOM 307 N ALA A 19 -6.590 -8.102 -5.778 1.00 0.00 N ATOM 308 CA ALA A 19 -7.948 -8.095 -6.311 1.00 0.00 C ATOM 309 C ALA A 19 -8.930 -8.713 -5.321 1.00 0.00 C ATOM 310 O ALA A 19 -8.545 -9.130 -4.228 1.00 0.00 O ATOM 311 CB ALA A 19 -7.997 -8.838 -7.637 1.00 0.00 C ATOM 0 H ALA A 19 -6.345 -8.945 -5.258 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.242 -7.058 -6.475 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.016 -8.825 -8.024 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.332 -8.352 -8.351 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.678 -9.870 -7.488 1.00 0.00 H new ATOM 317 N ILE A 20 -10.199 -8.768 -5.712 1.00 0.00 N ATOM 318 CA ILE A 20 -11.238 -9.334 -4.859 1.00 0.00 C ATOM 319 C ILE A 20 -11.694 -10.692 -5.382 1.00 0.00 C ATOM 320 O ILE A 20 -11.921 -10.862 -6.580 1.00 0.00 O ATOM 321 CB ILE A 20 -12.459 -8.397 -4.764 1.00 0.00 C ATOM 322 CG1 ILE A 20 -12.024 -7.007 -4.289 1.00 0.00 C ATOM 323 CG2 ILE A 20 -13.504 -8.982 -3.824 1.00 0.00 C ATOM 324 CD1 ILE A 20 -13.137 -5.982 -4.309 1.00 0.00 C ATOM 0 H ILE A 20 -10.533 -8.428 -6.614 1.00 0.00 H new ATOM 0 HA ILE A 20 -10.804 -9.455 -3.866 1.00 0.00 H new ATOM 0 HB ILE A 20 -12.904 -8.300 -5.754 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.632 -7.085 -3.275 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.207 -6.656 -4.920 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -14.360 -8.309 -3.767 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -13.829 -9.952 -4.200 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -13.072 -9.104 -2.831 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.755 -5.023 -3.960 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -13.514 -5.874 -5.326 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -13.945 -6.310 -3.655 1.00 0.00 H new ATOM 336 N GLY A 21 -11.826 -11.655 -4.476 1.00 0.00 N ATOM 337 CA GLY A 21 -12.254 -12.987 -4.863 1.00 0.00 C ATOM 338 C GLY A 21 -11.094 -13.869 -5.283 1.00 0.00 C ATOM 339 O GLY A 21 -10.334 -13.518 -6.186 1.00 0.00 O ATOM 0 H GLY A 21 -11.644 -11.537 -3.479 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.778 -13.454 -4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -12.966 -12.912 -5.685 1.00 0.00 H new ATOM 343 N ARG A 22 -10.958 -15.017 -4.626 1.00 0.00 N ATOM 344 CA ARG A 22 -9.884 -15.953 -4.936 1.00 0.00 C ATOM 345 C ARG A 22 -10.199 -17.342 -4.390 1.00 0.00 C ATOM 346 O ARG A 22 -10.776 -18.156 -5.141 1.00 0.00 O ATOM 347 CB ARG A 22 -8.559 -15.450 -4.358 1.00 0.00 C ATOM 348 CG ARG A 22 -7.369 -16.333 -4.698 1.00 0.00 C ATOM 349 CD ARG A 22 -6.079 -15.777 -4.119 1.00 0.00 C ATOM 350 NE ARG A 22 -6.134 -15.666 -2.664 1.00 0.00 N ATOM 351 CZ ARG A 22 -5.180 -15.101 -1.930 1.00 0.00 C ATOM 352 NH1 ARG A 22 -4.101 -14.597 -2.515 1.00 0.00 N ATOM 353 NH2 ARG A 22 -5.304 -15.040 -0.612 1.00 0.00 N ATOM 354 OXT ARG A 22 -9.866 -17.605 -3.215 1.00 0.00 O ATOM 0 H ARG A 22 -11.579 -15.321 -3.876 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.795 -16.022 -6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.370 -14.443 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.649 -15.379 -3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.539 -17.338 -4.312 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.276 -16.419 -5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.247 -16.422 -4.402 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.882 -14.795 -4.550 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.951 -16.043 -2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.002 -14.643 -3.529 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.370 -14.164 -1.951 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.132 -15.427 -0.159 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.571 -14.606 -0.050 1.00 0.00 H new TER 368 ARG A 22