USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.657 K(o=0.66,f=-4.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.143 K(o=-0.14,f=-3.3!) USER MOD Single : A 19 ASN : amide:sc= -0.118 K(o=-0.12,f=-1.5) USER MOD Single : A 21 THR OG1 : rot 93:sc= 0.901 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.691 -3.438 -6.522 1.00 0.00 N ATOM 2 CA ARG A 1 -14.539 -2.122 -5.832 1.00 0.00 C ATOM 3 C ARG A 1 -15.715 -1.885 -4.877 1.00 0.00 C ATOM 4 O ARG A 1 -16.857 -2.140 -5.210 1.00 0.00 O ATOM 5 CB ARG A 1 -14.536 -1.075 -6.952 1.00 0.00 C ATOM 6 CG ARG A 1 -13.692 0.131 -6.526 1.00 0.00 C ATOM 7 CD ARG A 1 -13.820 1.242 -7.573 1.00 0.00 C ATOM 8 NE ARG A 1 -12.621 2.106 -7.369 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.723 2.212 -8.312 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.951 2.977 -9.347 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.598 1.553 -8.215 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.888 -3.587 -7.166 1.00 0.00 H new ATOM 0 H2 ARG A 1 -14.714 -4.200 -5.815 1.00 0.00 H new ATOM 0 H3 ARG A 1 -15.577 -3.444 -7.066 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.629 -2.076 -5.234 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -14.133 -1.508 -7.868 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -15.556 -0.759 -7.171 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.023 0.494 -5.553 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.648 -0.163 -6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.844 0.832 -8.583 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.742 1.808 -7.437 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.502 2.614 -6.493 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.829 3.491 -9.418 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.251 3.060 -10.084 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.424 0.958 -7.405 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.895 1.634 -8.949 1.00 0.00 H new ATOM 24 N SER A 2 -15.439 -1.400 -3.691 1.00 0.00 N ATOM 25 CA SER A 2 -16.529 -1.139 -2.699 1.00 0.00 C ATOM 26 C SER A 2 -15.998 -0.276 -1.546 1.00 0.00 C ATOM 27 O SER A 2 -14.861 0.158 -1.561 1.00 0.00 O ATOM 28 CB SER A 2 -16.948 -2.520 -2.188 1.00 0.00 C ATOM 29 OG SER A 2 -18.361 -2.558 -2.042 1.00 0.00 O ATOM 0 H SER A 2 -14.500 -1.172 -3.365 1.00 0.00 H new ATOM 0 HA SER A 2 -17.367 -0.601 -3.141 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.622 -3.292 -2.885 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.466 -2.728 -1.233 1.00 0.00 H new ATOM 0 HG SER A 2 -18.633 -3.442 -1.717 1.00 0.00 H new ATOM 35 N ALA A 3 -16.814 -0.029 -0.548 1.00 0.00 N ATOM 36 CA ALA A 3 -16.361 0.806 0.613 1.00 0.00 C ATOM 37 C ALA A 3 -15.160 0.157 1.317 1.00 0.00 C ATOM 38 O ALA A 3 -14.188 0.818 1.630 1.00 0.00 O ATOM 39 CB ALA A 3 -17.565 0.867 1.556 1.00 0.00 C ATOM 0 H ALA A 3 -17.774 -0.369 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.037 1.797 0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.311 1.463 2.433 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.409 1.324 1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.834 -0.142 1.869 1.00 0.00 H new ATOM 45 N LEU A 4 -15.221 -1.130 1.565 1.00 0.00 N ATOM 46 CA LEU A 4 -14.080 -1.820 2.247 1.00 0.00 C ATOM 47 C LEU A 4 -13.289 -2.692 1.256 1.00 0.00 C ATOM 48 O LEU A 4 -12.437 -3.467 1.653 1.00 0.00 O ATOM 49 CB LEU A 4 -14.734 -2.693 3.325 1.00 0.00 C ATOM 50 CG LEU A 4 -14.858 -1.896 4.627 1.00 0.00 C ATOM 51 CD1 LEU A 4 -16.205 -2.198 5.286 1.00 0.00 C ATOM 52 CD2 LEU A 4 -13.726 -2.296 5.579 1.00 0.00 C ATOM 0 H LEU A 4 -16.009 -1.731 1.325 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.369 -1.108 2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.719 -3.022 2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.138 -3.590 3.492 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.792 -0.830 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.292 -1.630 6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.012 -1.916 4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.272 -3.264 5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.813 -1.729 6.506 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.794 -3.362 5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.765 -2.082 5.112 1.00 0.00 H new ATOM 64 N VAL A 5 -13.557 -2.576 -0.023 1.00 0.00 N ATOM 65 CA VAL A 5 -12.813 -3.402 -1.027 1.00 0.00 C ATOM 66 C VAL A 5 -11.744 -2.552 -1.732 1.00 0.00 C ATOM 67 O VAL A 5 -10.641 -3.007 -1.962 1.00 0.00 O ATOM 68 CB VAL A 5 -13.876 -3.882 -2.025 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.203 -4.609 -3.194 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.837 -4.845 -1.322 1.00 0.00 C ATOM 0 H VAL A 5 -14.257 -1.946 -0.415 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.291 -4.239 -0.563 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.426 -3.020 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.963 -4.947 -3.898 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.517 -3.929 -3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.649 -5.469 -2.817 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.592 -5.186 -2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.281 -5.702 -0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.323 -4.332 -0.492 1.00 0.00 H new ATOM 80 N ASN A 6 -12.058 -1.325 -2.071 1.00 0.00 N ATOM 81 CA ASN A 6 -11.051 -0.455 -2.756 1.00 0.00 C ATOM 82 C ASN A 6 -10.140 0.220 -1.723 1.00 0.00 C ATOM 83 O ASN A 6 -8.965 0.414 -1.968 1.00 0.00 O ATOM 84 CB ASN A 6 -11.864 0.593 -3.522 1.00 0.00 C ATOM 85 CG ASN A 6 -10.940 1.352 -4.479 1.00 0.00 C ATOM 86 OD1 ASN A 6 -10.563 0.838 -5.513 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.552 2.562 -4.175 1.00 0.00 N ATOM 0 H ASN A 6 -12.965 -0.889 -1.904 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.407 -1.029 -3.423 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.667 0.111 -4.080 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.333 1.287 -2.824 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.934 3.073 -4.805 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.867 2.996 -3.307 1.00 0.00 H new ATOM 94 N SER A 7 -10.668 0.572 -0.571 1.00 0.00 N ATOM 95 CA SER A 7 -9.820 1.225 0.477 1.00 0.00 C ATOM 96 C SER A 7 -8.642 0.310 0.831 1.00 0.00 C ATOM 97 O SER A 7 -7.498 0.721 0.808 1.00 0.00 O ATOM 98 CB SER A 7 -10.736 1.417 1.687 1.00 0.00 C ATOM 99 OG SER A 7 -10.430 2.656 2.311 1.00 0.00 O ATOM 0 H SER A 7 -11.646 0.435 -0.314 1.00 0.00 H new ATOM 0 HA SER A 7 -9.405 2.175 0.140 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.780 1.401 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.603 0.597 2.393 1.00 0.00 H new ATOM 0 HG SER A 7 -11.015 2.785 3.086 1.00 0.00 H new ATOM 105 N TYR A 8 -8.920 -0.937 1.135 1.00 0.00 N ATOM 106 CA TYR A 8 -7.819 -1.893 1.465 1.00 0.00 C ATOM 107 C TYR A 8 -6.920 -2.078 0.235 1.00 0.00 C ATOM 108 O TYR A 8 -5.711 -2.136 0.345 1.00 0.00 O ATOM 109 CB TYR A 8 -8.525 -3.208 1.835 1.00 0.00 C ATOM 110 CG TYR A 8 -7.562 -4.367 1.692 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.499 -4.511 2.592 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.731 -5.291 0.654 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.605 -5.577 2.453 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.837 -6.359 0.516 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.774 -6.502 1.416 1.00 0.00 C ATOM 116 OH TYR A 8 -4.890 -7.552 1.278 1.00 0.00 O ATOM 0 H TYR A 8 -9.860 -1.331 1.168 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.184 -1.543 2.279 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.896 -3.156 2.859 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.390 -3.361 1.190 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.370 -3.799 3.393 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.551 -5.180 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.784 -5.687 3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.967 -7.072 -0.284 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.151 -8.101 0.509 1.00 0.00 H new ATOM 126 N LEU A 9 -7.509 -2.160 -0.936 1.00 0.00 N ATOM 127 CA LEU A 9 -6.699 -2.331 -2.183 1.00 0.00 C ATOM 128 C LEU A 9 -5.703 -1.173 -2.331 1.00 0.00 C ATOM 129 O LEU A 9 -4.554 -1.374 -2.682 1.00 0.00 O ATOM 130 CB LEU A 9 -7.719 -2.322 -3.329 1.00 0.00 C ATOM 131 CG LEU A 9 -8.041 -3.762 -3.743 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.112 -3.753 -4.837 1.00 0.00 C ATOM 133 CD2 LEU A 9 -6.775 -4.439 -4.277 1.00 0.00 C ATOM 0 H LEU A 9 -8.518 -2.116 -1.081 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.114 -3.250 -2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.629 -1.811 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.320 -1.769 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.409 -4.312 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.340 -4.777 -5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.015 -3.274 -4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.744 -3.201 -5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.006 -5.463 -4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.405 -3.888 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.012 -4.448 -3.499 1.00 0.00 H new ATOM 145 N TRP A 10 -6.132 0.035 -2.049 1.00 0.00 N ATOM 146 CA TRP A 10 -5.210 1.207 -2.155 1.00 0.00 C ATOM 147 C TRP A 10 -4.093 1.086 -1.111 1.00 0.00 C ATOM 148 O TRP A 10 -2.931 1.288 -1.411 1.00 0.00 O ATOM 149 CB TRP A 10 -6.085 2.439 -1.879 1.00 0.00 C ATOM 150 CG TRP A 10 -5.214 3.626 -1.601 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.452 4.263 -2.517 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.000 4.318 -0.337 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.785 5.305 -1.898 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.091 5.380 -0.554 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.503 4.130 0.962 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.695 6.226 0.483 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.106 4.979 2.008 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.204 6.025 1.768 1.00 0.00 C ATOM 0 H TRP A 10 -7.081 0.258 -1.750 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.730 1.271 -3.131 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.727 2.640 -2.736 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.739 2.249 -1.028 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.376 4.001 -3.562 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.146 5.940 -2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.199 3.328 1.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.000 7.030 0.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.498 4.825 3.003 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.903 6.675 2.576 1.00 0.00 H new ATOM 169 N GLN A 11 -4.435 0.759 0.112 1.00 0.00 N ATOM 170 CA GLN A 11 -3.391 0.623 1.175 1.00 0.00 C ATOM 171 C GLN A 11 -2.383 -0.470 0.792 1.00 0.00 C ATOM 172 O GLN A 11 -1.204 -0.354 1.065 1.00 0.00 O ATOM 173 CB GLN A 11 -4.153 0.240 2.447 1.00 0.00 C ATOM 174 CG GLN A 11 -4.861 1.477 3.009 1.00 0.00 C ATOM 175 CD GLN A 11 -5.380 1.178 4.416 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.769 1.559 5.395 1.00 0.00 O ATOM 177 NE2 GLN A 11 -6.491 0.508 4.563 1.00 0.00 N ATOM 0 H GLN A 11 -5.391 0.581 0.419 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.822 1.543 1.312 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.881 -0.540 2.227 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.465 -0.166 3.188 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.172 2.321 3.037 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.688 1.762 2.359 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.005 0.187 3.743 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.844 0.305 5.498 1.00 0.00 H new ATOM 186 N ARG A 12 -2.839 -1.520 0.152 1.00 0.00 N ATOM 187 CA ARG A 12 -1.907 -2.614 -0.264 1.00 0.00 C ATOM 188 C ARG A 12 -0.937 -2.101 -1.336 1.00 0.00 C ATOM 189 O ARG A 12 0.237 -2.419 -1.319 1.00 0.00 O ATOM 190 CB ARG A 12 -2.804 -3.716 -0.836 1.00 0.00 C ATOM 191 CG ARG A 12 -2.729 -4.954 0.062 1.00 0.00 C ATOM 192 CD ARG A 12 -1.427 -5.713 -0.218 1.00 0.00 C ATOM 193 NE ARG A 12 -0.919 -6.119 1.124 1.00 0.00 N ATOM 194 CZ ARG A 12 -1.119 -7.337 1.558 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.297 -8.294 1.217 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.140 -7.594 2.333 1.00 0.00 N ATOM 0 H ARG A 12 -3.817 -1.666 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.303 -2.977 0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.833 -3.364 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.488 -3.968 -1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.772 -4.659 1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.586 -5.602 -0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.605 -6.582 -0.852 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.706 -5.082 -0.738 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.416 -5.447 1.703 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.500 -8.091 0.613 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.452 -9.244 1.555 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.780 -6.845 2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.297 -8.543 2.672 1.00 0.00 H new ATOM 210 N TRP A 13 -1.420 -1.302 -2.262 1.00 0.00 N ATOM 211 CA TRP A 13 -0.523 -0.758 -3.330 1.00 0.00 C ATOM 212 C TRP A 13 0.618 0.043 -2.681 1.00 0.00 C ATOM 213 O TRP A 13 1.773 -0.127 -3.019 1.00 0.00 O ATOM 214 CB TRP A 13 -1.440 0.115 -4.219 1.00 0.00 C ATOM 215 CG TRP A 13 -0.932 1.525 -4.322 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.584 2.615 -3.856 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.306 2.013 -4.920 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.826 3.740 -4.129 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.348 3.420 -4.782 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.385 1.378 -5.560 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.421 4.171 -5.262 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.468 2.129 -6.044 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.486 3.523 -5.896 1.00 0.00 C ATOM 0 H TRP A 13 -2.394 -1.005 -2.322 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.042 -1.530 -3.930 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.505 -0.322 -5.215 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.449 0.121 -3.807 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.540 2.608 -3.353 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.101 4.690 -3.878 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.381 0.305 -5.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.429 5.245 -5.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.292 1.630 -6.533 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.321 4.096 -6.271 1.00 0.00 H new ATOM 234 N GLU A 14 0.304 0.895 -1.737 1.00 0.00 N ATOM 235 CA GLU A 14 1.376 1.683 -1.058 1.00 0.00 C ATOM 236 C GLU A 14 2.150 0.774 -0.099 1.00 0.00 C ATOM 237 O GLU A 14 3.361 0.839 -0.019 1.00 0.00 O ATOM 238 CB GLU A 14 0.644 2.790 -0.299 1.00 0.00 C ATOM 239 CG GLU A 14 0.405 3.970 -1.243 1.00 0.00 C ATOM 240 CD GLU A 14 0.385 5.276 -0.446 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.421 5.638 0.089 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.665 5.894 -0.388 1.00 0.00 O ATOM 0 H GLU A 14 -0.644 1.078 -1.409 1.00 0.00 H new ATOM 0 HA GLU A 14 2.100 2.099 -1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.306 2.418 0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.233 3.109 0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.189 4.007 -1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.540 3.840 -1.770 1.00 0.00 H new ATOM 249 N ASN A 15 1.457 -0.085 0.615 1.00 0.00 N ATOM 250 CA ASN A 15 2.147 -1.019 1.557 1.00 0.00 C ATOM 251 C ASN A 15 3.230 -1.797 0.800 1.00 0.00 C ATOM 252 O ASN A 15 4.358 -1.886 1.241 1.00 0.00 O ATOM 253 CB ASN A 15 1.047 -1.960 2.074 1.00 0.00 C ATOM 254 CG ASN A 15 1.658 -3.251 2.636 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.120 -4.323 2.435 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.762 -3.201 3.333 1.00 0.00 N ATOM 0 H ASN A 15 0.442 -0.177 0.584 1.00 0.00 H new ATOM 0 HA ASN A 15 2.639 -0.501 2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.467 -1.459 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.357 -2.200 1.265 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.169 -4.059 3.706 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.217 -2.304 3.504 1.00 0.00 H new ATOM 263 N TRP A 16 2.897 -2.340 -0.346 1.00 0.00 N ATOM 264 CA TRP A 16 3.912 -3.092 -1.143 1.00 0.00 C ATOM 265 C TRP A 16 5.045 -2.138 -1.551 1.00 0.00 C ATOM 266 O TRP A 16 6.208 -2.448 -1.394 1.00 0.00 O ATOM 267 CB TRP A 16 3.159 -3.617 -2.375 1.00 0.00 C ATOM 268 CG TRP A 16 4.127 -3.887 -3.484 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.963 -4.949 -3.548 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.378 -3.096 -4.682 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.712 -4.858 -4.707 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.387 -3.735 -5.440 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.833 -1.897 -5.178 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.841 -3.204 -6.646 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.287 -1.360 -6.393 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.289 -2.012 -7.126 1.00 0.00 C ATOM 0 H TRP A 16 1.967 -2.294 -0.762 1.00 0.00 H new ATOM 0 HA TRP A 16 4.364 -3.911 -0.584 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.619 -4.529 -2.121 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.417 -2.887 -2.698 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.034 -5.738 -2.814 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.419 -5.538 -4.986 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.061 -1.387 -4.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.614 -3.710 -7.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.862 -0.440 -6.765 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.634 -1.594 -8.060 1.00 0.00 H new ATOM 287 N PHE A 17 4.704 -0.979 -2.067 1.00 0.00 N ATOM 288 CA PHE A 17 5.751 0.005 -2.482 1.00 0.00 C ATOM 289 C PHE A 17 6.645 0.361 -1.287 1.00 0.00 C ATOM 290 O PHE A 17 7.856 0.283 -1.367 1.00 0.00 O ATOM 291 CB PHE A 17 4.973 1.235 -2.962 1.00 0.00 C ATOM 292 CG PHE A 17 5.884 2.125 -3.775 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.129 1.831 -5.123 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.484 3.243 -3.182 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.973 2.656 -5.876 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.328 4.067 -3.936 1.00 0.00 C ATOM 297 CZ PHE A 17 7.571 3.774 -5.283 1.00 0.00 C ATOM 0 H PHE A 17 3.743 -0.674 -2.218 1.00 0.00 H new ATOM 0 HA PHE A 17 6.405 -0.389 -3.260 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.119 0.925 -3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.579 1.785 -2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.667 0.969 -5.581 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.296 3.469 -2.143 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.163 2.430 -6.915 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.792 4.929 -3.478 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.220 4.411 -5.865 1.00 0.00 H new ATOM 307 N TRP A 18 6.055 0.739 -0.178 1.00 0.00 N ATOM 308 CA TRP A 18 6.870 1.089 1.029 1.00 0.00 C ATOM 309 C TRP A 18 7.628 -0.146 1.552 1.00 0.00 C ATOM 310 O TRP A 18 8.554 -0.025 2.329 1.00 0.00 O ATOM 311 CB TRP A 18 5.866 1.583 2.079 1.00 0.00 C ATOM 312 CG TRP A 18 5.321 2.923 1.680 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.005 3.208 1.542 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.040 4.157 1.372 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.869 4.530 1.164 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.093 5.158 1.046 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.404 4.504 1.341 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.484 6.452 0.702 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.800 5.805 0.996 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.842 6.778 0.677 1.00 0.00 C ATOM 0 H TRP A 18 5.046 0.820 -0.056 1.00 0.00 H new ATOM 0 HA TRP A 18 7.619 1.846 0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.051 0.866 2.180 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.351 1.654 3.052 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.193 2.514 1.702 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.973 4.987 0.993 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.151 3.763 1.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.742 7.197 0.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.850 6.059 0.976 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.154 7.778 0.412 1.00 0.00 H new ATOM 331 N ASN A 19 7.242 -1.332 1.140 1.00 0.00 N ATOM 332 CA ASN A 19 7.949 -2.559 1.621 1.00 0.00 C ATOM 333 C ASN A 19 9.073 -2.962 0.649 1.00 0.00 C ATOM 334 O ASN A 19 10.054 -3.559 1.049 1.00 0.00 O ATOM 335 CB ASN A 19 6.870 -3.645 1.675 1.00 0.00 C ATOM 336 CG ASN A 19 6.118 -3.559 3.008 1.00 0.00 C ATOM 337 OD1 ASN A 19 5.847 -2.481 3.501 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.765 -4.658 3.616 1.00 0.00 N ATOM 0 H ASN A 19 6.471 -1.501 0.494 1.00 0.00 H new ATOM 0 HA ASN A 19 8.421 -2.400 2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.174 -3.522 0.845 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.325 -4.629 1.566 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.263 -4.612 4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.991 -5.564 3.205 1.00 0.00 H new ATOM 345 N VAL A 20 8.941 -2.646 -0.621 1.00 0.00 N ATOM 346 CA VAL A 20 10.009 -3.024 -1.606 1.00 0.00 C ATOM 347 C VAL A 20 10.841 -1.802 -2.043 1.00 0.00 C ATOM 348 O VAL A 20 11.747 -1.927 -2.845 1.00 0.00 O ATOM 349 CB VAL A 20 9.269 -3.627 -2.814 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.393 -4.797 -2.356 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.389 -2.562 -3.483 1.00 0.00 C ATOM 0 H VAL A 20 8.145 -2.146 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 20 10.713 -3.728 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 20 10.007 -3.984 -3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.872 -5.219 -3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.019 -5.563 -1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.664 -4.442 -1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.871 -3.001 -4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.657 -2.192 -2.765 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.013 -1.736 -3.824 1.00 0.00 H new ATOM 361 N THR A 21 10.548 -0.628 -1.534 1.00 0.00 N ATOM 362 CA THR A 21 11.334 0.584 -1.940 1.00 0.00 C ATOM 363 C THR A 21 12.208 1.092 -0.783 1.00 0.00 C ATOM 364 O THR A 21 13.129 1.860 -0.989 1.00 0.00 O ATOM 365 CB THR A 21 10.282 1.634 -2.319 1.00 0.00 C ATOM 366 OG1 THR A 21 9.469 1.131 -3.370 1.00 0.00 O ATOM 367 CG2 THR A 21 10.972 2.918 -2.784 1.00 0.00 C ATOM 0 H THR A 21 9.803 -0.456 -0.859 1.00 0.00 H new ATOM 0 HA THR A 21 12.013 0.364 -2.763 1.00 0.00 H new ATOM 0 HB THR A 21 9.664 1.852 -1.448 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.679 0.692 -2.991 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.219 3.659 -3.052 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.595 3.308 -1.979 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.594 2.703 -3.653 1.00 0.00 H new ATOM 375 N LEU A 22 11.932 0.675 0.423 1.00 0.00 N ATOM 376 CA LEU A 22 12.748 1.139 1.586 1.00 0.00 C ATOM 377 C LEU A 22 13.847 0.120 1.899 1.00 0.00 C ATOM 378 O LEU A 22 14.947 0.478 2.276 1.00 0.00 O ATOM 379 CB LEU A 22 11.761 1.254 2.753 1.00 0.00 C ATOM 380 CG LEU A 22 10.940 2.544 2.615 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.805 2.331 1.616 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.350 2.921 3.977 1.00 0.00 C ATOM 0 H LEU A 22 11.175 0.032 0.655 1.00 0.00 H new ATOM 0 HA LEU A 22 13.246 2.088 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.097 0.389 2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.302 1.256 3.700 1.00 0.00 H new ATOM 0 HG LEU A 22 11.588 3.345 2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.226 3.250 1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.221 2.063 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.157 1.528 1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.767 3.837 3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.705 2.116 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.157 3.079 4.692 1.00 0.00 H new ATOM 394 N ARG A 23 13.559 -1.145 1.736 1.00 0.00 N ATOM 395 CA ARG A 23 14.585 -2.198 2.011 1.00 0.00 C ATOM 396 C ARG A 23 14.673 -3.175 0.825 1.00 0.00 C ATOM 397 O ARG A 23 14.337 -4.338 0.953 1.00 0.00 O ATOM 398 CB ARG A 23 14.091 -2.915 3.275 1.00 0.00 C ATOM 399 CG ARG A 23 14.288 -2.011 4.498 1.00 0.00 C ATOM 400 CD ARG A 23 15.650 -2.297 5.138 1.00 0.00 C ATOM 401 NE ARG A 23 15.561 -1.731 6.516 1.00 0.00 N ATOM 402 CZ ARG A 23 15.320 -2.516 7.532 1.00 0.00 C ATOM 403 NH1 ARG A 23 16.285 -3.238 8.040 1.00 0.00 N ATOM 404 NH2 ARG A 23 14.117 -2.576 8.039 1.00 0.00 N ATOM 0 H ARG A 23 12.654 -1.497 1.423 1.00 0.00 H new ATOM 0 HA ARG A 23 15.582 -1.781 2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.037 -3.174 3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.636 -3.849 3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.227 -0.964 4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.492 -2.184 5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.856 -3.367 5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.457 -1.831 4.572 1.00 0.00 H new ATOM 0 HE ARG A 23 15.689 -0.730 6.665 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.223 -3.187 7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.099 -3.852 8.833 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.367 -2.010 7.641 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.928 -3.189 8.832 1.00 0.00 H new ATOM 418 N PRO A 24 15.122 -2.665 -0.302 1.00 0.00 N ATOM 419 CA PRO A 24 15.252 -3.505 -1.519 1.00 0.00 C ATOM 420 C PRO A 24 16.528 -4.362 -1.451 1.00 0.00 C ATOM 421 O PRO A 24 17.461 -4.166 -2.211 1.00 0.00 O ATOM 422 CB PRO A 24 15.334 -2.480 -2.649 1.00 0.00 C ATOM 423 CG PRO A 24 15.866 -1.229 -2.017 1.00 0.00 C ATOM 424 CD PRO A 24 15.538 -1.277 -0.546 1.00 0.00 C ATOM 0 HA PRO A 24 14.429 -4.208 -1.648 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.991 -2.827 -3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.354 -2.308 -3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.943 -1.155 -2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.419 -0.349 -2.479 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.403 -1.010 0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.743 -0.575 -0.294 1.00 0.00 H new ATOM 432 N GLU A 25 16.570 -5.312 -0.540 1.00 0.00 N ATOM 433 CA GLU A 25 17.774 -6.196 -0.398 1.00 0.00 C ATOM 434 C GLU A 25 19.057 -5.355 -0.312 1.00 0.00 C ATOM 435 O GLU A 25 19.954 -5.484 -1.126 1.00 0.00 O ATOM 436 CB GLU A 25 17.777 -7.081 -1.651 1.00 0.00 C ATOM 437 CG GLU A 25 16.899 -8.312 -1.413 1.00 0.00 C ATOM 438 CD GLU A 25 16.812 -9.136 -2.698 1.00 0.00 C ATOM 439 OE1 GLU A 25 15.928 -8.865 -3.494 1.00 0.00 O ATOM 440 OE2 GLU A 25 17.631 -10.025 -2.866 1.00 0.00 O ATOM 0 H GLU A 25 15.815 -5.513 0.115 1.00 0.00 H new ATOM 0 HA GLU A 25 17.737 -6.792 0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.406 -6.518 -2.507 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.795 -7.389 -1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.315 -8.918 -0.608 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.902 -8.005 -1.098 1.00 0.00 H new ATOM 447 N ARG A 26 19.148 -4.495 0.673 1.00 0.00 N ATOM 448 CA ARG A 26 20.365 -3.641 0.823 1.00 0.00 C ATOM 449 C ARG A 26 21.090 -3.971 2.134 1.00 0.00 C ATOM 450 O ARG A 26 20.418 -4.165 3.135 1.00 0.00 O ATOM 451 CB ARG A 26 19.837 -2.202 0.843 1.00 0.00 C ATOM 452 CG ARG A 26 20.880 -1.263 0.229 1.00 0.00 C ATOM 453 CD ARG A 26 21.695 -0.597 1.344 1.00 0.00 C ATOM 454 NE ARG A 26 23.112 -0.661 0.882 1.00 0.00 N ATOM 455 CZ ARG A 26 24.077 -0.823 1.750 1.00 0.00 C ATOM 456 NH1 ARG A 26 24.185 -1.951 2.401 1.00 0.00 N ATOM 457 NH2 ARG A 26 24.931 0.146 1.962 1.00 0.00 N ATOM 458 OXT ARG A 26 22.310 -4.023 2.114 1.00 0.00 O ATOM 0 H ARG A 26 18.429 -4.348 1.381 1.00 0.00 H new ATOM 0 HA ARG A 26 21.084 -3.800 0.019 1.00 0.00 H new ATOM 0 HB2 ARG A 26 18.903 -2.139 0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 26 19.618 -1.899 1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 26 21.541 -1.821 -0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.387 -0.503 -0.378 1.00 0.00 H new ATOM 0 HD2 ARG A 26 21.378 0.434 1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 26 21.566 -1.119 2.292 1.00 0.00 H new ATOM 0 HE ARG A 26 23.328 -0.578 -0.111 1.00 0.00 H new ATOM 0 HH11 ARG A 26 23.517 -2.703 2.232 1.00 0.00 H new ATOM 0 HH12 ARG A 26 24.937 -2.079 3.078 1.00 0.00 H new ATOM 0 HH21 ARG A 26 24.843 1.024 1.451 1.00 0.00 H new ATOM 0 HH22 ARG A 26 25.685 0.023 2.638 1.00 0.00 H new TER 472 ARG A 26