USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 304 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 Set 1.1: A 5 GLN :FLIP amide:sc= 0 X(o=-0.012,f=0) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0 X(o=-0.063,f=0) USER MOD Single : A 8 THR OG1 : rot -67:sc= 0.918 USER MOD Single : A 9 SER OG : rot 87:sc= -0.61 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0315 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.131 F(o=-1.1,f=-0.13) USER MOD Single : B 5 HIS : no HD1:sc= -0.379 K(o=-0.38,f=-1.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.194 -4.099 13.309 1.00 0.00 N ATOM 11 CA ILE A 2 1.934 -3.583 12.703 1.00 0.00 C ATOM 12 C ILE A 2 1.079 -4.760 12.225 1.00 0.00 C ATOM 13 O ILE A 2 -0.127 -4.760 12.366 1.00 0.00 O ATOM 14 CB ILE A 2 2.270 -2.679 11.517 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.984 -2.035 10.992 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.912 -3.512 10.405 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.303 -1.176 9.766 1.00 0.00 C ATOM 0 HA ILE A 2 1.380 -3.011 13.447 1.00 0.00 H new ATOM 0 HB ILE A 2 2.965 -1.903 11.836 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.260 -2.806 10.730 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.529 -1.422 11.770 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.151 -2.867 9.559 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.825 -3.975 10.778 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.217 -4.288 10.084 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.386 -0.719 9.394 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.012 -0.395 10.043 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.739 -1.802 8.987 1.00 0.00 H new ATOM 29 N VAL A 3 1.697 -5.762 11.661 1.00 0.00 N ATOM 30 CA VAL A 3 0.918 -6.937 11.177 1.00 0.00 C ATOM 31 C VAL A 3 0.358 -7.703 12.375 1.00 0.00 C ATOM 32 O VAL A 3 -0.630 -8.401 12.271 1.00 0.00 O ATOM 33 CB VAL A 3 1.829 -7.856 10.361 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.973 -8.780 9.492 1.00 0.00 C ATOM 35 CG2 VAL A 3 2.735 -7.008 9.466 1.00 0.00 C ATOM 0 H VAL A 3 2.705 -5.818 11.515 1.00 0.00 H new ATOM 0 HA VAL A 3 0.096 -6.594 10.548 1.00 0.00 H new ATOM 0 HB VAL A 3 2.441 -8.456 11.035 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.621 -9.435 8.910 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.326 -9.382 10.129 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.362 -8.181 8.817 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.385 -7.661 8.884 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.123 -6.410 8.791 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.343 -6.348 10.085 1.00 0.00 H new ATOM 45 N GLU A 4 0.981 -7.578 13.515 1.00 0.00 N ATOM 46 CA GLU A 4 0.478 -8.298 14.718 1.00 0.00 C ATOM 47 C GLU A 4 -0.810 -7.630 15.204 1.00 0.00 C ATOM 48 O GLU A 4 -1.867 -8.228 15.207 1.00 0.00 O ATOM 49 CB GLU A 4 1.533 -8.244 15.826 1.00 0.00 C ATOM 50 CG GLU A 4 1.108 -9.156 16.979 1.00 0.00 C ATOM 51 CD GLU A 4 2.352 -9.675 17.707 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.201 -10.253 17.048 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.433 -9.485 18.910 1.00 0.00 O ATOM 0 H GLU A 4 1.815 -7.010 13.665 1.00 0.00 H new ATOM 0 HA GLU A 4 0.276 -9.338 14.463 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.501 -8.559 15.437 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.650 -7.220 16.182 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.470 -8.609 17.673 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.522 -9.992 16.598 1.00 0.00 H new ATOM 60 N GLN A 5 -0.728 -6.393 15.610 1.00 0.00 N ATOM 61 CA GLN A 5 -1.949 -5.687 16.092 1.00 0.00 C ATOM 62 C GLN A 5 -3.109 -5.969 15.135 1.00 0.00 C ATOM 63 O GLN A 5 -4.254 -6.042 15.536 1.00 0.00 O ATOM 64 CB GLN A 5 -1.682 -4.182 16.139 1.00 0.00 C ATOM 65 CG GLN A 5 -2.319 -3.590 17.397 1.00 0.00 C ATOM 66 CD GLN A 5 -1.392 -2.526 17.988 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.953 -1.563 17.225 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -1.063 -2.572 19.157 1.00 0.00 N flip ATOM 0 H GLN A 5 0.130 -5.841 15.629 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.205 -6.042 17.090 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.609 -3.992 16.138 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.091 -3.701 15.251 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.286 -3.150 17.155 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.501 -4.376 18.130 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.406 -3.325 19.754 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.444 -1.858 19.541 1.00 0.00 H new ATOM 77 N CYS A 6 -2.822 -6.127 13.872 1.00 0.00 N ATOM 78 CA CYS A 6 -3.908 -6.403 12.889 1.00 0.00 C ATOM 79 C CYS A 6 -3.938 -7.898 12.571 1.00 0.00 C ATOM 80 O CYS A 6 -3.381 -8.706 13.288 1.00 0.00 O ATOM 81 CB CYS A 6 -3.643 -5.615 11.603 1.00 0.00 C ATOM 82 SG CYS A 6 -3.265 -3.894 12.016 1.00 0.00 S ATOM 0 H CYS A 6 -1.882 -6.077 13.478 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.866 -6.101 13.311 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.812 -6.060 11.056 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.515 -5.660 10.950 1.00 0.00 H new ATOM 87 N CYS A 7 -4.584 -8.272 11.499 1.00 0.00 N ATOM 88 CA CYS A 7 -4.654 -9.716 11.126 1.00 0.00 C ATOM 89 C CYS A 7 -5.450 -10.493 12.180 1.00 0.00 C ATOM 90 O CYS A 7 -5.525 -11.704 12.143 1.00 0.00 O ATOM 91 CB CYS A 7 -3.234 -10.287 11.031 1.00 0.00 C ATOM 92 SG CYS A 7 -3.315 -12.034 10.566 1.00 0.00 S ATOM 0 H CYS A 7 -5.068 -7.638 10.863 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.153 -9.813 10.162 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.655 -9.730 10.294 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.722 -10.178 11.987 1.00 0.00 H new ATOM 97 N THR A 8 -6.048 -9.811 13.119 1.00 0.00 N ATOM 98 CA THR A 8 -6.837 -10.525 14.164 1.00 0.00 C ATOM 99 C THR A 8 -7.626 -9.512 14.997 1.00 0.00 C ATOM 100 O THR A 8 -7.923 -9.743 16.153 1.00 0.00 O ATOM 101 CB THR A 8 -5.885 -11.307 15.072 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.567 -11.680 16.262 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.680 -10.433 15.425 1.00 0.00 C ATOM 0 H THR A 8 -6.025 -8.795 13.208 1.00 0.00 H new ATOM 0 HA THR A 8 -7.533 -11.214 13.686 1.00 0.00 H new ATOM 0 HB THR A 8 -5.542 -12.202 14.554 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.778 -10.877 16.783 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.003 -10.991 16.072 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.157 -10.148 14.512 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.020 -9.536 15.943 1.00 0.00 H new ATOM 111 N SER A 9 -7.972 -8.393 14.422 1.00 0.00 N ATOM 112 CA SER A 9 -8.746 -7.374 15.187 1.00 0.00 C ATOM 113 C SER A 9 -8.820 -6.075 14.384 1.00 0.00 C ATOM 114 O SER A 9 -8.290 -5.974 13.294 1.00 0.00 O ATOM 115 CB SER A 9 -8.054 -7.103 16.523 1.00 0.00 C ATOM 116 OG SER A 9 -6.683 -7.467 16.427 1.00 0.00 O ATOM 0 H SER A 9 -7.753 -8.140 13.458 1.00 0.00 H new ATOM 0 HA SER A 9 -9.754 -7.749 15.366 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.144 -6.049 16.785 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.538 -7.671 17.318 1.00 0.00 H new ATOM 0 HG SER A 9 -6.167 -6.710 16.078 1.00 0.00 H new ATOM 122 N ILE A 10 -9.473 -5.077 14.916 1.00 0.00 N ATOM 123 CA ILE A 10 -9.581 -3.781 14.185 1.00 0.00 C ATOM 124 C ILE A 10 -8.478 -2.837 14.667 1.00 0.00 C ATOM 125 O ILE A 10 -8.742 -1.749 15.137 1.00 0.00 O ATOM 126 CB ILE A 10 -10.947 -3.141 14.455 1.00 0.00 C ATOM 127 CG1 ILE A 10 -11.977 -4.226 14.793 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.406 -2.378 13.210 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.950 -5.315 13.717 1.00 0.00 C ATOM 0 H ILE A 10 -9.936 -5.103 15.824 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.474 -3.962 13.115 1.00 0.00 H new ATOM 0 HB ILE A 10 -10.859 -2.455 15.297 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.756 -4.659 15.769 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.973 -3.788 14.857 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.378 -1.922 13.400 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.681 -1.600 12.972 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.487 -3.068 12.370 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.683 -6.085 13.960 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.192 -4.876 12.749 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.956 -5.761 13.675 1.00 0.00 H new ATOM 141 N CYS A 11 -7.241 -3.245 14.556 1.00 0.00 N ATOM 142 CA CYS A 11 -6.124 -2.367 15.009 1.00 0.00 C ATOM 143 C CYS A 11 -6.385 -0.931 14.553 1.00 0.00 C ATOM 144 O CYS A 11 -7.023 -0.696 13.547 1.00 0.00 O ATOM 145 CB CYS A 11 -4.808 -2.858 14.400 1.00 0.00 C ATOM 146 SG CYS A 11 -5.033 -3.132 12.626 1.00 0.00 S ATOM 0 H CYS A 11 -6.957 -4.146 14.172 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.059 -2.399 16.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.020 -2.124 14.569 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.492 -3.782 14.885 1.00 0.00 H new ATOM 151 N SER A 12 -5.894 0.031 15.283 1.00 0.00 N ATOM 152 CA SER A 12 -6.111 1.447 14.883 1.00 0.00 C ATOM 153 C SER A 12 -5.077 1.828 13.824 1.00 0.00 C ATOM 154 O SER A 12 -3.957 1.358 13.841 1.00 0.00 O ATOM 155 CB SER A 12 -5.960 2.354 16.105 1.00 0.00 C ATOM 156 OG SER A 12 -4.794 1.978 16.827 1.00 0.00 O ATOM 0 H SER A 12 -5.353 -0.102 16.137 1.00 0.00 H new ATOM 0 HA SER A 12 -7.114 1.566 14.474 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.888 3.396 15.793 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.839 2.273 16.744 1.00 0.00 H new ATOM 0 HG SER A 12 -4.693 2.558 17.610 1.00 0.00 H new ATOM 162 N LEU A 13 -5.440 2.669 12.895 1.00 0.00 N ATOM 163 CA LEU A 13 -4.473 3.064 11.834 1.00 0.00 C ATOM 164 C LEU A 13 -3.376 3.943 12.435 1.00 0.00 C ATOM 165 O LEU A 13 -2.419 4.291 11.774 1.00 0.00 O ATOM 166 CB LEU A 13 -5.202 3.837 10.736 1.00 0.00 C ATOM 167 CG LEU A 13 -5.145 3.035 9.436 1.00 0.00 C ATOM 168 CD1 LEU A 13 -6.568 2.725 8.963 1.00 0.00 C ATOM 169 CD2 LEU A 13 -4.416 3.853 8.369 1.00 0.00 C ATOM 0 H LEU A 13 -6.362 3.099 12.825 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.023 2.167 11.408 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.238 4.012 11.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.741 4.815 10.595 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.611 2.100 9.606 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.527 2.153 8.036 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.086 2.143 9.725 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.105 3.658 8.790 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.373 3.284 7.440 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.951 4.787 8.198 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.403 4.072 8.707 1.00 0.00 H new ATOM 181 N TYR A 14 -3.501 4.305 13.680 1.00 0.00 N ATOM 182 CA TYR A 14 -2.455 5.160 14.309 1.00 0.00 C ATOM 183 C TYR A 14 -1.072 4.606 13.959 1.00 0.00 C ATOM 184 O TYR A 14 -0.089 5.321 13.956 1.00 0.00 O ATOM 185 CB TYR A 14 -2.635 5.159 15.828 1.00 0.00 C ATOM 186 CG TYR A 14 -2.232 6.504 16.382 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.867 7.665 15.927 1.00 0.00 C ATOM 188 CD2 TYR A 14 -1.224 6.590 17.350 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.495 8.913 16.439 1.00 0.00 C ATOM 190 CE2 TYR A 14 -0.851 7.838 17.861 1.00 0.00 C ATOM 191 CZ TYR A 14 -1.486 9.000 17.407 1.00 0.00 C ATOM 192 OH TYR A 14 -1.118 10.229 17.913 1.00 0.00 O ATOM 0 H TYR A 14 -4.278 4.048 14.288 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.547 6.180 13.936 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.673 4.945 16.082 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.029 4.372 16.277 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.644 7.598 15.180 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.735 5.694 17.702 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.986 9.809 16.088 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.072 7.905 18.606 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.405 10.110 18.575 1.00 0.00 H new ATOM 202 N GLN A 15 -0.985 3.336 13.669 1.00 0.00 N ATOM 203 CA GLN A 15 0.335 2.738 13.326 1.00 0.00 C ATOM 204 C GLN A 15 0.574 2.830 11.814 1.00 0.00 C ATOM 205 O GLN A 15 1.679 3.061 11.367 1.00 0.00 O ATOM 206 CB GLN A 15 0.358 1.269 13.759 1.00 0.00 C ATOM 207 CG GLN A 15 1.804 0.833 14.001 1.00 0.00 C ATOM 208 CD GLN A 15 2.053 0.697 15.505 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.404 -0.211 16.181 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 2.847 1.424 16.071 1.00 0.00 N flip ATOM 0 H GLN A 15 -1.772 2.687 13.655 1.00 0.00 H new ATOM 0 HA GLN A 15 1.122 3.285 13.846 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.230 1.137 14.667 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.098 0.645 12.990 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.996 -0.117 13.503 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.491 1.563 13.573 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.355 2.134 15.543 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.005 1.324 17.074 1.00 0.00 H new ATOM 219 N LEU A 16 -0.449 2.649 11.024 1.00 0.00 N ATOM 220 CA LEU A 16 -0.275 2.721 9.546 1.00 0.00 C ATOM 221 C LEU A 16 0.066 4.153 9.126 1.00 0.00 C ATOM 222 O LEU A 16 1.081 4.408 8.509 1.00 0.00 O ATOM 223 CB LEU A 16 -1.579 2.299 8.867 1.00 0.00 C ATOM 224 CG LEU A 16 -1.510 0.822 8.486 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.608 -0.036 9.749 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.674 0.493 7.550 1.00 0.00 C ATOM 0 H LEU A 16 -1.399 2.454 11.339 1.00 0.00 H new ATOM 0 HA LEU A 16 0.536 2.057 9.249 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.421 2.472 9.537 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.749 2.906 7.978 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.565 0.614 7.983 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.559 -1.090 9.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.782 0.205 10.418 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.553 0.165 10.253 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.632 -0.560 7.273 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.617 0.698 8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.604 1.107 6.652 1.00 0.00 H new ATOM 238 N GLU A 17 -0.788 5.086 9.448 1.00 0.00 N ATOM 239 CA GLU A 17 -0.537 6.504 9.065 1.00 0.00 C ATOM 240 C GLU A 17 0.853 6.945 9.538 1.00 0.00 C ATOM 241 O GLU A 17 1.385 7.936 9.079 1.00 0.00 O ATOM 242 CB GLU A 17 -1.601 7.393 9.711 1.00 0.00 C ATOM 243 CG GLU A 17 -2.678 7.733 8.679 1.00 0.00 C ATOM 244 CD GLU A 17 -3.324 9.073 9.035 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.884 9.684 9.995 1.00 0.00 O ATOM 246 OE2 GLU A 17 -4.248 9.466 8.342 1.00 0.00 O ATOM 0 H GLU A 17 -1.654 4.926 9.963 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.584 6.595 7.980 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.048 6.882 10.564 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.145 8.307 10.091 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.239 7.783 7.683 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.434 6.948 8.655 1.00 0.00 H new ATOM 253 N ASN A 18 1.448 6.225 10.450 1.00 0.00 N ATOM 254 CA ASN A 18 2.799 6.617 10.940 1.00 0.00 C ATOM 255 C ASN A 18 3.867 5.883 10.130 1.00 0.00 C ATOM 256 O ASN A 18 4.953 6.385 9.915 1.00 0.00 O ATOM 257 CB ASN A 18 2.934 6.244 12.418 1.00 0.00 C ATOM 258 CG ASN A 18 4.158 6.946 13.010 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.242 6.398 13.016 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.028 8.143 13.512 1.00 0.00 N ATOM 0 H ASN A 18 1.058 5.384 10.876 1.00 0.00 H new ATOM 0 HA ASN A 18 2.930 7.693 10.824 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.035 6.536 12.962 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.034 5.164 12.524 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.837 8.620 13.910 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.117 8.602 13.506 1.00 0.00 H new ATOM 267 N TYR A 19 3.566 4.698 9.677 1.00 0.00 N ATOM 268 CA TYR A 19 4.562 3.930 8.882 1.00 0.00 C ATOM 269 C TYR A 19 4.944 4.721 7.628 1.00 0.00 C ATOM 270 O TYR A 19 6.006 4.534 7.067 1.00 0.00 O ATOM 271 CB TYR A 19 3.958 2.588 8.477 1.00 0.00 C ATOM 272 CG TYR A 19 4.542 1.493 9.338 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.777 0.922 9.008 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.850 1.053 10.472 1.00 0.00 C ATOM 275 CE1 TYR A 19 6.319 -0.087 9.810 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.391 0.042 11.276 1.00 0.00 C ATOM 277 CZ TYR A 19 5.627 -0.528 10.945 1.00 0.00 C ATOM 278 OH TYR A 19 6.162 -1.523 11.737 1.00 0.00 O ATOM 0 H TYR A 19 2.672 4.229 9.824 1.00 0.00 H new ATOM 0 HA TYR A 19 5.455 3.762 9.484 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.874 2.616 8.591 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.163 2.387 7.426 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.312 1.261 8.133 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.898 1.494 10.727 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.272 -0.527 9.554 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.856 -0.298 12.150 1.00 0.00 H new ATOM 0 HH TYR A 19 5.555 -1.709 12.484 1.00 0.00 H new ATOM 288 N CYS A 20 4.091 5.603 7.181 1.00 0.00 N ATOM 289 CA CYS A 20 4.416 6.401 5.964 1.00 0.00 C ATOM 290 C CYS A 20 5.275 7.605 6.356 1.00 0.00 C ATOM 291 O CYS A 20 4.975 8.313 7.296 1.00 0.00 O ATOM 292 CB CYS A 20 3.123 6.893 5.310 1.00 0.00 C ATOM 293 SG CYS A 20 3.528 8.057 3.984 1.00 0.00 S ATOM 0 H CYS A 20 3.185 5.805 7.605 1.00 0.00 H new ATOM 0 HA CYS A 20 4.964 5.775 5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.561 6.049 4.910 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.488 7.376 6.052 1.00 0.00 H new ATOM 298 N ASN A 21 6.340 7.844 5.641 1.00 0.00 N ATOM 299 CA ASN A 21 7.214 9.004 5.972 1.00 0.00 C ATOM 300 C ASN A 21 6.845 10.187 5.076 1.00 0.00 C ATOM 301 O ASN A 21 7.702 11.028 4.857 1.00 0.00 O ATOM 302 CB ASN A 21 8.678 8.625 5.740 1.00 0.00 C ATOM 303 CG ASN A 21 9.304 8.184 7.065 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.538 7.717 8.011 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 10.504 8.268 7.240 1.00 0.00 N flip ATOM 0 H ASN A 21 6.642 7.286 4.842 1.00 0.00 H new ATOM 0 HA ASN A 21 7.074 9.279 7.017 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.745 7.821 5.008 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.225 9.475 5.331 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.103 8.633 6.500 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.912 7.973 8.127 1.00 0.00 H new ATOM 377 N HIS B 5 -9.527 -6.058 9.046 1.00 0.00 N ATOM 378 CA HIS B 5 -8.152 -6.437 9.477 1.00 0.00 C ATOM 379 C HIS B 5 -7.341 -6.885 8.260 1.00 0.00 C ATOM 380 O HIS B 5 -7.832 -7.586 7.398 1.00 0.00 O ATOM 381 CB HIS B 5 -8.233 -7.589 10.480 1.00 0.00 C ATOM 382 CG HIS B 5 -8.727 -8.824 9.778 1.00 0.00 C ATOM 383 ND1 HIS B 5 -7.924 -9.936 9.582 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.940 -9.132 9.213 1.00 0.00 C ATOM 385 CE1 HIS B 5 -8.656 -10.854 8.923 1.00 0.00 C ATOM 386 NE2 HIS B 5 -9.893 -10.415 8.674 1.00 0.00 N ATOM 0 HA HIS B 5 -7.669 -5.578 9.943 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.253 -7.774 10.919 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.905 -7.328 11.298 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.800 -8.479 9.190 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.288 -11.827 8.631 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -10.642 -10.913 8.193 1.00 0.00 H new ATOM 394 N LEU B 6 -6.099 -6.491 8.185 1.00 0.00 N ATOM 395 CA LEU B 6 -5.260 -6.902 7.025 1.00 0.00 C ATOM 396 C LEU B 6 -4.213 -7.913 7.497 1.00 0.00 C ATOM 397 O LEU B 6 -3.662 -7.794 8.574 1.00 0.00 O ATOM 398 CB LEU B 6 -4.556 -5.678 6.431 1.00 0.00 C ATOM 399 CG LEU B 6 -5.401 -4.425 6.672 1.00 0.00 C ATOM 400 CD1 LEU B 6 -4.576 -3.181 6.329 1.00 0.00 C ATOM 401 CD2 LEU B 6 -6.645 -4.474 5.782 1.00 0.00 C ATOM 0 H LEU B 6 -5.631 -5.904 8.875 1.00 0.00 H new ATOM 0 HA LEU B 6 -5.893 -7.354 6.262 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.572 -5.557 6.885 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.398 -5.821 5.362 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.703 -4.383 7.718 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -5.177 -2.288 6.500 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.688 -3.148 6.960 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -4.275 -3.221 5.282 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -7.249 -3.583 5.952 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.342 -4.514 4.736 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -7.231 -5.361 6.024 1.00 0.00 H new ATOM 413 N CYS B 7 -3.938 -8.911 6.702 1.00 0.00 N ATOM 414 CA CYS B 7 -2.931 -9.931 7.111 1.00 0.00 C ATOM 415 C CYS B 7 -2.115 -10.364 5.891 1.00 0.00 C ATOM 416 O CYS B 7 -2.603 -11.059 5.023 1.00 0.00 O ATOM 417 CB CYS B 7 -3.650 -11.147 7.697 1.00 0.00 C ATOM 418 SG CYS B 7 -2.497 -12.094 8.720 1.00 0.00 S ATOM 0 H CYS B 7 -4.366 -9.064 5.789 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.265 -9.503 7.860 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.503 -10.825 8.294 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.040 -11.774 6.895 1.00 0.00 H new ATOM 423 N GLY B 8 -0.876 -9.962 5.820 1.00 0.00 N ATOM 424 CA GLY B 8 -0.030 -10.355 4.657 1.00 0.00 C ATOM 425 C GLY B 8 -0.672 -9.852 3.363 1.00 0.00 C ATOM 426 O GLY B 8 -1.770 -10.234 3.013 1.00 0.00 O ATOM 0 H GLY B 8 -0.413 -9.379 6.517 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.971 -9.937 4.765 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.079 -11.439 4.623 1.00 0.00 H new ATOM 430 N SER B 9 0.006 -8.994 2.651 1.00 0.00 N ATOM 431 CA SER B 9 -0.561 -8.463 1.379 1.00 0.00 C ATOM 432 C SER B 9 -1.617 -7.402 1.699 1.00 0.00 C ATOM 433 O SER B 9 -1.365 -6.219 1.610 1.00 0.00 O ATOM 434 CB SER B 9 -1.200 -9.604 0.585 1.00 0.00 C ATOM 435 OG SER B 9 -0.637 -9.639 -0.720 1.00 0.00 O ATOM 0 H SER B 9 0.930 -8.637 2.896 1.00 0.00 H new ATOM 0 HA SER B 9 0.235 -8.015 0.784 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.032 -10.554 1.092 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.279 -9.461 0.525 1.00 0.00 H new ATOM 0 HG SER B 9 -1.042 -10.370 -1.232 1.00 0.00 H new ATOM 441 N GLU B 10 -2.800 -7.814 2.067 1.00 0.00 N ATOM 442 CA GLU B 10 -3.869 -6.821 2.387 1.00 0.00 C ATOM 443 C GLU B 10 -3.279 -5.700 3.246 1.00 0.00 C ATOM 444 O GLU B 10 -3.538 -4.534 3.024 1.00 0.00 O ATOM 445 CB GLU B 10 -5.031 -7.480 3.155 1.00 0.00 C ATOM 446 CG GLU B 10 -4.780 -8.976 3.377 1.00 0.00 C ATOM 447 CD GLU B 10 -5.948 -9.581 4.157 1.00 0.00 C ATOM 448 OE1 GLU B 10 -6.535 -8.869 4.954 1.00 0.00 O ATOM 449 OE2 GLU B 10 -6.235 -10.748 3.944 1.00 0.00 O ATOM 0 H GLU B 10 -3.073 -8.792 2.160 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.254 -6.421 1.449 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.160 -6.985 4.117 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.959 -7.344 2.600 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -4.668 -9.483 2.418 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.849 -9.122 3.925 1.00 0.00 H new ATOM 456 N LEU B 11 -2.489 -6.041 4.229 1.00 0.00 N ATOM 457 CA LEU B 11 -1.888 -4.992 5.101 1.00 0.00 C ATOM 458 C LEU B 11 -1.094 -4.006 4.237 1.00 0.00 C ATOM 459 O LEU B 11 -1.312 -2.812 4.280 1.00 0.00 O ATOM 460 CB LEU B 11 -0.950 -5.649 6.115 1.00 0.00 C ATOM 461 CG LEU B 11 -1.112 -4.973 7.477 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.006 -5.437 8.413 1.00 0.00 C ATOM 463 CD2 LEU B 11 -1.040 -3.452 7.306 1.00 0.00 C ATOM 0 H LEU B 11 -2.234 -7.000 4.465 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.679 -4.460 5.629 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.174 -6.713 6.197 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.083 -5.566 5.777 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.078 -5.243 7.904 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.109 -4.955 9.384 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.048 -6.519 8.536 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.972 -5.168 7.987 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.156 -2.971 8.277 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.075 -3.179 6.878 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.838 -3.122 6.641 1.00 0.00 H new ATOM 475 N VAL B 12 -0.177 -4.501 3.452 1.00 0.00 N ATOM 476 CA VAL B 12 0.630 -3.599 2.583 1.00 0.00 C ATOM 477 C VAL B 12 -0.309 -2.775 1.696 1.00 0.00 C ATOM 478 O VAL B 12 0.019 -1.683 1.275 1.00 0.00 O ATOM 479 CB VAL B 12 1.599 -4.454 1.735 1.00 0.00 C ATOM 480 CG1 VAL B 12 1.339 -4.285 0.231 1.00 0.00 C ATOM 481 CG2 VAL B 12 3.032 -4.023 2.039 1.00 0.00 C ATOM 0 H VAL B 12 0.048 -5.493 3.375 1.00 0.00 H new ATOM 0 HA VAL B 12 1.217 -2.908 3.189 1.00 0.00 H new ATOM 0 HB VAL B 12 1.441 -5.502 1.992 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.040 -4.902 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.319 -4.594 0.001 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.473 -3.239 -0.046 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.725 -4.620 1.446 1.00 0.00 H new ATOM 0 HG22 VAL B 12 3.156 -2.969 1.790 1.00 0.00 H new ATOM 0 HG23 VAL B 12 3.240 -4.172 3.099 1.00 0.00 H new ATOM 491 N GLU B 13 -1.468 -3.292 1.406 1.00 0.00 N ATOM 492 CA GLU B 13 -2.423 -2.544 0.544 1.00 0.00 C ATOM 493 C GLU B 13 -2.930 -1.315 1.297 1.00 0.00 C ATOM 494 O GLU B 13 -2.970 -0.222 0.769 1.00 0.00 O ATOM 495 CB GLU B 13 -3.605 -3.450 0.194 1.00 0.00 C ATOM 496 CG GLU B 13 -3.117 -4.626 -0.650 1.00 0.00 C ATOM 497 CD GLU B 13 -4.026 -4.793 -1.867 1.00 0.00 C ATOM 498 OE1 GLU B 13 -5.171 -5.173 -1.681 1.00 0.00 O ATOM 499 OE2 GLU B 13 -3.564 -4.537 -2.967 1.00 0.00 O ATOM 0 H GLU B 13 -1.796 -4.202 1.729 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.921 -2.229 -0.371 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.079 -3.815 1.105 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -4.360 -2.885 -0.353 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.090 -4.455 -0.971 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -3.117 -5.539 -0.055 1.00 0.00 H new ATOM 506 N ALA B 14 -3.315 -1.487 2.532 1.00 0.00 N ATOM 507 CA ALA B 14 -3.813 -0.332 3.323 1.00 0.00 C ATOM 508 C ALA B 14 -2.715 0.723 3.406 1.00 0.00 C ATOM 509 O ALA B 14 -2.949 1.897 3.200 1.00 0.00 O ATOM 510 CB ALA B 14 -4.176 -0.796 4.735 1.00 0.00 C ATOM 0 H ALA B 14 -3.305 -2.379 3.026 1.00 0.00 H new ATOM 0 HA ALA B 14 -4.697 0.088 2.842 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -4.541 0.052 5.314 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -4.953 -1.558 4.679 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.293 -1.213 5.219 1.00 0.00 H new ATOM 516 N LEU B 15 -1.516 0.309 3.704 1.00 0.00 N ATOM 517 CA LEU B 15 -0.396 1.284 3.800 1.00 0.00 C ATOM 518 C LEU B 15 -0.130 1.887 2.422 1.00 0.00 C ATOM 519 O LEU B 15 0.313 3.013 2.300 1.00 0.00 O ATOM 520 CB LEU B 15 0.861 0.568 4.297 1.00 0.00 C ATOM 521 CG LEU B 15 0.713 0.254 5.785 1.00 0.00 C ATOM 522 CD1 LEU B 15 1.639 -0.904 6.162 1.00 0.00 C ATOM 523 CD2 LEU B 15 1.087 1.491 6.603 1.00 0.00 C ATOM 0 H LEU B 15 -1.263 -0.662 3.885 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.661 2.077 4.499 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.015 -0.352 3.734 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.738 1.194 4.132 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.319 -0.027 5.995 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.531 -1.125 7.224 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.375 -1.786 5.579 1.00 0.00 H new ATOM 0 HD13 LEU B 15 2.672 -0.627 5.952 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.982 1.270 7.665 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.119 1.770 6.390 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.426 2.316 6.337 1.00 0.00 H new ATOM 535 N GLU B 16 -0.405 1.153 1.379 1.00 0.00 N ATOM 536 CA GLU B 16 -0.175 1.693 0.011 1.00 0.00 C ATOM 537 C GLU B 16 -1.099 2.891 -0.209 1.00 0.00 C ATOM 538 O GLU B 16 -0.761 3.832 -0.899 1.00 0.00 O ATOM 539 CB GLU B 16 -0.480 0.608 -1.026 1.00 0.00 C ATOM 540 CG GLU B 16 -0.293 1.179 -2.433 1.00 0.00 C ATOM 541 CD GLU B 16 -0.193 0.032 -3.439 1.00 0.00 C ATOM 542 OE1 GLU B 16 0.860 -0.582 -3.507 1.00 0.00 O ATOM 543 OE2 GLU B 16 -1.171 -0.214 -4.125 1.00 0.00 O ATOM 0 H GLU B 16 -0.778 0.204 1.415 1.00 0.00 H new ATOM 0 HA GLU B 16 0.864 2.005 -0.095 1.00 0.00 H new ATOM 0 HB2 GLU B 16 0.180 -0.247 -0.878 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -1.501 0.248 -0.901 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -1.130 1.828 -2.688 1.00 0.00 H new ATOM 0 HG3 GLU B 16 0.608 1.791 -2.472 1.00 0.00 H new ATOM 550 N LEU B 17 -2.259 2.865 0.385 1.00 0.00 N ATOM 551 CA LEU B 17 -3.209 4.000 0.225 1.00 0.00 C ATOM 552 C LEU B 17 -3.158 4.880 1.478 1.00 0.00 C ATOM 553 O LEU B 17 -3.759 5.933 1.535 1.00 0.00 O ATOM 554 CB LEU B 17 -4.627 3.457 0.042 1.00 0.00 C ATOM 555 CG LEU B 17 -5.356 4.276 -1.023 1.00 0.00 C ATOM 556 CD1 LEU B 17 -5.330 5.757 -0.636 1.00 0.00 C ATOM 557 CD2 LEU B 17 -4.661 4.090 -2.373 1.00 0.00 C ATOM 0 H LEU B 17 -2.591 2.103 0.977 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.932 4.589 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -4.590 2.408 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -5.170 3.504 0.986 1.00 0.00 H new ATOM 0 HG LEU B 17 -6.390 3.938 -1.096 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -5.850 6.341 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -5.825 5.890 0.326 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -4.297 6.096 -0.562 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -5.180 4.674 -3.133 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.627 4.428 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.680 3.036 -2.650 1.00 0.00 H new ATOM 569 N VAL B 18 -2.440 4.450 2.483 1.00 0.00 N ATOM 570 CA VAL B 18 -2.349 5.256 3.733 1.00 0.00 C ATOM 571 C VAL B 18 -1.135 6.188 3.647 1.00 0.00 C ATOM 572 O VAL B 18 -1.057 7.184 4.337 1.00 0.00 O ATOM 573 CB VAL B 18 -2.228 4.297 4.940 1.00 0.00 C ATOM 574 CG1 VAL B 18 -0.965 4.575 5.767 1.00 0.00 C ATOM 575 CG2 VAL B 18 -3.445 4.476 5.837 1.00 0.00 C ATOM 0 H VAL B 18 -1.914 3.576 2.491 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.243 5.867 3.859 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.167 3.279 4.555 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.918 3.880 6.605 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.083 4.446 5.139 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.995 5.597 6.145 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.369 3.804 6.692 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.489 5.507 6.189 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.349 4.246 5.274 1.00 0.00 H new ATOM 585 N CYS B 19 -0.183 5.863 2.817 1.00 0.00 N ATOM 586 CA CYS B 19 1.022 6.726 2.709 1.00 0.00 C ATOM 587 C CYS B 19 0.810 7.786 1.626 1.00 0.00 C ATOM 588 O CYS B 19 0.579 8.944 1.913 1.00 0.00 O ATOM 589 CB CYS B 19 2.236 5.864 2.346 1.00 0.00 C ATOM 590 SG CYS B 19 3.728 6.891 2.348 1.00 0.00 S ATOM 0 H CYS B 19 -0.188 5.041 2.213 1.00 0.00 H new ATOM 0 HA CYS B 19 1.194 7.220 3.665 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.343 5.048 3.060 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.094 5.412 1.364 1.00 0.00 H new ATOM 595 N GLY B 20 0.895 7.399 0.383 1.00 0.00 N ATOM 596 CA GLY B 20 0.708 8.381 -0.722 1.00 0.00 C ATOM 597 C GLY B 20 1.629 8.009 -1.886 1.00 0.00 C ATOM 598 O GLY B 20 1.182 7.695 -2.971 1.00 0.00 O ATOM 0 H GLY B 20 1.086 6.443 0.084 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.331 8.383 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.933 9.388 -0.372 1.00 0.00 H new ATOM 602 N GLU B 21 2.916 8.035 -1.665 1.00 0.00 N ATOM 603 CA GLU B 21 3.870 7.674 -2.751 1.00 0.00 C ATOM 604 C GLU B 21 5.239 7.350 -2.135 1.00 0.00 C ATOM 605 O GLU B 21 5.937 6.463 -2.584 1.00 0.00 O ATOM 606 CB GLU B 21 3.974 8.845 -3.754 1.00 0.00 C ATOM 607 CG GLU B 21 5.253 9.663 -3.524 1.00 0.00 C ATOM 608 CD GLU B 21 5.181 10.960 -4.332 1.00 0.00 C ATOM 609 OE1 GLU B 21 4.338 11.783 -4.019 1.00 0.00 O ATOM 610 OE2 GLU B 21 5.969 11.107 -5.250 1.00 0.00 O ATOM 0 H GLU B 21 3.348 8.291 -0.777 1.00 0.00 H new ATOM 0 HA GLU B 21 3.515 6.794 -3.287 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.966 8.456 -4.772 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.103 9.492 -3.653 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.368 9.888 -2.464 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.127 9.084 -3.823 1.00 0.00 H new ATOM 617 N ARG B 22 5.622 8.061 -1.109 1.00 0.00 N ATOM 618 CA ARG B 22 6.941 7.793 -0.466 1.00 0.00 C ATOM 619 C ARG B 22 6.973 6.351 0.045 1.00 0.00 C ATOM 620 O ARG B 22 8.025 5.768 0.222 1.00 0.00 O ATOM 621 CB ARG B 22 7.142 8.754 0.710 1.00 0.00 C ATOM 622 CG ARG B 22 6.752 10.172 0.288 1.00 0.00 C ATOM 623 CD ARG B 22 7.868 11.145 0.673 1.00 0.00 C ATOM 624 NE ARG B 22 7.382 12.060 1.742 1.00 0.00 N ATOM 625 CZ ARG B 22 8.229 12.783 2.426 1.00 0.00 C ATOM 626 NH1 ARG B 22 9.508 12.719 2.163 1.00 0.00 N ATOM 627 NH2 ARG B 22 7.797 13.574 3.369 1.00 0.00 N ATOM 0 H ARG B 22 5.079 8.815 -0.688 1.00 0.00 H new ATOM 0 HA ARG B 22 7.737 7.940 -1.195 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.536 8.437 1.559 1.00 0.00 H new ATOM 0 HB3 ARG B 22 8.182 8.734 1.035 1.00 0.00 H new ATOM 0 HG2 ARG B 22 6.579 10.208 -0.788 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.819 10.463 0.771 1.00 0.00 H new ATOM 0 HD2 ARG B 22 8.742 10.594 1.021 1.00 0.00 H new ATOM 0 HD3 ARG B 22 8.180 11.720 -0.199 1.00 0.00 H new ATOM 0 HE ARG B 22 6.384 12.123 1.941 1.00 0.00 H new ATOM 0 HH11 ARG B 22 9.846 12.104 1.423 1.00 0.00 H new ATOM 0 HH12 ARG B 22 10.168 13.284 2.698 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.799 13.628 3.572 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.457 14.139 3.903 1.00 0.00 H new ATOM 641 N GLY B 23 5.829 5.771 0.283 1.00 0.00 N ATOM 642 CA GLY B 23 5.794 4.367 0.781 1.00 0.00 C ATOM 643 C GLY B 23 5.959 4.358 2.301 1.00 0.00 C ATOM 644 O GLY B 23 5.966 5.391 2.941 1.00 0.00 O ATOM 0 H GLY B 23 4.917 6.209 0.154 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.851 3.896 0.505 1.00 0.00 H new ATOM 0 HA3 GLY B 23 6.589 3.785 0.315 1.00 0.00 H new ATOM 648 N PHE B 24 6.095 3.199 2.884 1.00 0.00 N ATOM 649 CA PHE B 24 6.262 3.122 4.364 1.00 0.00 C ATOM 650 C PHE B 24 7.420 2.178 4.695 1.00 0.00 C ATOM 651 O PHE B 24 8.181 1.789 3.831 1.00 0.00 O ATOM 652 CB PHE B 24 4.971 2.605 5.013 1.00 0.00 C ATOM 653 CG PHE B 24 4.173 1.806 4.013 1.00 0.00 C ATOM 654 CD1 PHE B 24 3.429 2.474 3.041 1.00 0.00 C ATOM 655 CD2 PHE B 24 4.178 0.408 4.057 1.00 0.00 C ATOM 656 CE1 PHE B 24 2.682 1.749 2.106 1.00 0.00 C ATOM 657 CE2 PHE B 24 3.431 -0.320 3.123 1.00 0.00 C ATOM 658 CZ PHE B 24 2.684 0.350 2.146 1.00 0.00 C ATOM 0 H PHE B 24 6.098 2.301 2.400 1.00 0.00 H new ATOM 0 HA PHE B 24 6.479 4.117 4.753 1.00 0.00 H new ATOM 0 HB2 PHE B 24 5.212 1.985 5.877 1.00 0.00 H new ATOM 0 HB3 PHE B 24 4.377 3.443 5.378 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.429 3.554 3.010 1.00 0.00 H new ATOM 0 HD2 PHE B 24 4.756 -0.108 4.809 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.105 2.268 1.355 1.00 0.00 H new ATOM 0 HE2 PHE B 24 3.431 -1.399 3.156 1.00 0.00 H new ATOM 0 HZ PHE B 24 2.110 -0.212 1.424 1.00 0.00 H new ATOM 668 N PHE B 25 7.562 1.813 5.937 1.00 0.00 N ATOM 669 CA PHE B 25 8.674 0.900 6.323 1.00 0.00 C ATOM 670 C PHE B 25 8.185 -0.550 6.299 1.00 0.00 C ATOM 671 O PHE B 25 8.365 -1.291 7.244 1.00 0.00 O ATOM 672 CB PHE B 25 9.155 1.255 7.732 1.00 0.00 C ATOM 673 CG PHE B 25 10.057 2.462 7.667 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.596 3.652 7.093 1.00 0.00 C ATOM 675 CD2 PHE B 25 11.356 2.389 8.180 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.435 4.771 7.034 1.00 0.00 C ATOM 677 CE2 PHE B 25 12.196 3.507 8.119 1.00 0.00 C ATOM 678 CZ PHE B 25 11.735 4.700 7.546 1.00 0.00 C ATOM 0 H PHE B 25 6.956 2.107 6.703 1.00 0.00 H new ATOM 0 HA PHE B 25 9.496 1.012 5.617 1.00 0.00 H new ATOM 0 HB2 PHE B 25 8.301 1.460 8.378 1.00 0.00 H new ATOM 0 HB3 PHE B 25 9.690 0.411 8.168 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.593 3.707 6.696 1.00 0.00 H new ATOM 0 HD2 PHE B 25 11.711 1.470 8.623 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.078 5.690 6.593 1.00 0.00 H new ATOM 0 HE2 PHE B 25 13.200 3.450 8.514 1.00 0.00 H new ATOM 0 HZ PHE B 25 12.382 5.563 7.500 1.00 0.00 H new ATOM 688 N TYR B 26 7.571 -0.959 5.223 1.00 0.00 N ATOM 689 CA TYR B 26 7.076 -2.360 5.139 1.00 0.00 C ATOM 690 C TYR B 26 7.492 -2.973 3.798 1.00 0.00 C ATOM 691 O TYR B 26 8.281 -3.895 3.745 1.00 0.00 O ATOM 692 CB TYR B 26 5.550 -2.371 5.254 1.00 0.00 C ATOM 693 CG TYR B 26 5.067 -3.795 5.385 1.00 0.00 C ATOM 694 CD1 TYR B 26 4.947 -4.600 4.246 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.740 -4.313 6.644 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.500 -5.920 4.365 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.293 -5.634 6.764 1.00 0.00 C ATOM 698 CZ TYR B 26 4.174 -6.438 5.625 1.00 0.00 C ATOM 699 OH TYR B 26 3.732 -7.740 5.742 1.00 0.00 O ATOM 0 H TYR B 26 7.391 -0.384 4.400 1.00 0.00 H new ATOM 0 HA TYR B 26 7.506 -2.944 5.953 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.235 -1.788 6.119 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.105 -1.904 4.376 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.200 -4.201 3.275 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.833 -3.693 7.523 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.406 -6.540 3.486 1.00 0.00 H new ATOM 0 HE2 TYR B 26 4.040 -6.033 7.735 1.00 0.00 H new ATOM 0 HH TYR B 26 3.551 -7.941 6.684 1.00 0.00 H new