USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 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 8 THR OG1 : rot -76:sc= 1.05 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : A 12 SER OG : rot 69:sc= 1.45 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.866 X(o=-0.87,f=-0.62) 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 : amide:sc= -0.0701 X(o=-0.07,f=-0.48) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -0.353 F(o=-1.8,f=-0.35) 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 -0.616 2.661 5.406 1.00 0.00 N ATOM 11 CA ILE A 2 -0.533 1.928 4.114 1.00 0.00 C ATOM 12 C ILE A 2 -1.363 0.646 4.198 1.00 0.00 C ATOM 13 O ILE A 2 -2.124 0.329 3.307 1.00 0.00 O ATOM 14 CB ILE A 2 0.925 1.572 3.821 1.00 0.00 C ATOM 15 CG1 ILE A 2 1.045 1.071 2.382 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.389 0.474 4.781 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.507 0.745 2.078 1.00 0.00 C ATOM 0 HA ILE A 2 -0.921 2.560 3.315 1.00 0.00 H new ATOM 0 HB ILE A 2 1.548 2.457 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.426 0.185 2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.678 1.829 1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.428 0.222 4.570 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.303 0.828 5.808 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.767 -0.411 4.649 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.594 0.387 1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.113 1.642 2.202 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.857 -0.028 2.762 1.00 0.00 H new ATOM 29 N VAL A 3 -1.221 -0.095 5.263 1.00 0.00 N ATOM 30 CA VAL A 3 -2.000 -1.356 5.399 1.00 0.00 C ATOM 31 C VAL A 3 -3.366 -1.048 6.015 1.00 0.00 C ATOM 32 O VAL A 3 -4.322 -1.770 5.820 1.00 0.00 O ATOM 33 CB VAL A 3 -1.241 -2.333 6.297 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.706 -3.759 6.002 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.260 -2.223 6.020 1.00 0.00 C ATOM 0 H VAL A 3 -0.600 0.119 6.043 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.139 -1.804 4.415 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.437 -2.092 7.342 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.166 -4.457 6.641 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.775 -3.841 6.197 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.509 -3.997 4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.800 -2.920 6.661 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.456 -2.464 4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.595 -1.206 6.227 1.00 0.00 H new ATOM 45 N GLU A 4 -3.465 0.019 6.759 1.00 0.00 N ATOM 46 CA GLU A 4 -4.771 0.369 7.386 1.00 0.00 C ATOM 47 C GLU A 4 -5.758 0.798 6.301 1.00 0.00 C ATOM 48 O GLU A 4 -6.718 0.110 6.014 1.00 0.00 O ATOM 49 CB GLU A 4 -4.574 1.518 8.378 1.00 0.00 C ATOM 50 CG GLU A 4 -5.471 1.296 9.599 1.00 0.00 C ATOM 51 CD GLU A 4 -5.364 2.499 10.537 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.419 3.615 10.047 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.229 2.285 11.730 1.00 0.00 O ATOM 0 H GLU A 4 -2.700 0.663 6.960 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.163 -0.501 7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.530 1.572 8.685 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.816 2.469 7.903 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.505 1.159 9.283 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.174 0.387 10.121 1.00 0.00 H new ATOM 60 N GLN A 5 -5.533 1.931 5.690 1.00 0.00 N ATOM 61 CA GLN A 5 -6.463 2.396 4.624 1.00 0.00 C ATOM 62 C GLN A 5 -6.687 1.261 3.623 1.00 0.00 C ATOM 63 O GLN A 5 -7.796 1.007 3.199 1.00 0.00 O ATOM 64 CB GLN A 5 -5.858 3.606 3.909 1.00 0.00 C ATOM 65 CG GLN A 5 -6.680 4.853 4.243 1.00 0.00 C ATOM 66 CD GLN A 5 -5.756 6.067 4.339 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.932 6.914 5.191 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.769 6.189 3.493 1.00 0.00 N ATOM 0 H GLN A 5 -4.747 2.552 5.883 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.417 2.684 5.067 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.822 3.745 4.218 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.849 3.440 2.832 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.436 5.019 3.475 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.209 4.711 5.185 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.620 5.478 2.777 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.147 6.995 3.548 1.00 0.00 H new ATOM 77 N CYS A 6 -5.644 0.572 3.249 1.00 0.00 N ATOM 78 CA CYS A 6 -5.802 -0.552 2.285 1.00 0.00 C ATOM 79 C CYS A 6 -6.296 -1.791 3.038 1.00 0.00 C ATOM 80 O CYS A 6 -6.784 -1.699 4.147 1.00 0.00 O ATOM 81 CB CYS A 6 -4.453 -0.854 1.626 1.00 0.00 C ATOM 82 SG CYS A 6 -3.970 0.535 0.570 1.00 0.00 S ATOM 0 H CYS A 6 -4.690 0.739 3.569 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.524 -0.279 1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.694 -1.025 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.522 -1.767 1.035 1.00 0.00 H new ATOM 87 N CYS A 7 -6.175 -2.948 2.447 1.00 0.00 N ATOM 88 CA CYS A 7 -6.637 -4.189 3.132 1.00 0.00 C ATOM 89 C CYS A 7 -8.113 -4.042 3.510 1.00 0.00 C ATOM 90 O CYS A 7 -8.621 -4.749 4.357 1.00 0.00 O ATOM 91 CB CYS A 7 -5.803 -4.421 4.398 1.00 0.00 C ATOM 92 SG CYS A 7 -6.086 -6.094 5.055 1.00 0.00 S ATOM 0 H CYS A 7 -5.776 -3.088 1.519 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.516 -5.040 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.745 -4.287 4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.064 -3.679 5.153 1.00 0.00 H new ATOM 97 N THR A 8 -8.802 -3.126 2.887 1.00 0.00 N ATOM 98 CA THR A 8 -10.245 -2.925 3.204 1.00 0.00 C ATOM 99 C THR A 8 -10.964 -2.388 1.965 1.00 0.00 C ATOM 100 O THR A 8 -12.073 -2.776 1.660 1.00 0.00 O ATOM 101 CB THR A 8 -10.381 -1.919 4.349 1.00 0.00 C ATOM 102 OG1 THR A 8 -9.352 -0.944 4.248 1.00 0.00 O ATOM 103 CG2 THR A 8 -10.263 -2.648 5.688 1.00 0.00 C ATOM 0 H THR A 8 -8.427 -2.506 2.169 1.00 0.00 H new ATOM 0 HA THR A 8 -10.689 -3.875 3.502 1.00 0.00 H new ATOM 0 HB THR A 8 -11.353 -1.430 4.287 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.505 -1.330 4.554 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.360 -1.930 6.503 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.053 -3.395 5.766 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.292 -3.139 5.751 1.00 0.00 H new ATOM 111 N SER A 9 -10.334 -1.498 1.245 1.00 0.00 N ATOM 112 CA SER A 9 -10.975 -0.938 0.021 1.00 0.00 C ATOM 113 C SER A 9 -10.043 -1.141 -1.174 1.00 0.00 C ATOM 114 O SER A 9 -9.022 -1.791 -1.074 1.00 0.00 O ATOM 115 CB SER A 9 -11.235 0.556 0.218 1.00 0.00 C ATOM 116 OG SER A 9 -10.614 0.987 1.421 1.00 0.00 O ATOM 0 H SER A 9 -9.403 -1.135 1.452 1.00 0.00 H new ATOM 0 HA SER A 9 -11.921 -1.448 -0.162 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.843 1.120 -0.629 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.307 0.748 0.260 1.00 0.00 H new ATOM 0 HG SER A 9 -10.778 1.945 1.549 1.00 0.00 H new ATOM 122 N ILE A 10 -10.386 -0.591 -2.305 1.00 0.00 N ATOM 123 CA ILE A 10 -9.521 -0.757 -3.506 1.00 0.00 C ATOM 124 C ILE A 10 -8.554 0.427 -3.609 1.00 0.00 C ATOM 125 O ILE A 10 -8.624 1.218 -4.529 1.00 0.00 O ATOM 126 CB ILE A 10 -10.395 -0.813 -4.759 1.00 0.00 C ATOM 127 CG1 ILE A 10 -11.733 -1.478 -4.419 1.00 0.00 C ATOM 128 CG2 ILE A 10 -9.686 -1.628 -5.842 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.476 -2.852 -3.797 1.00 0.00 C ATOM 0 H ILE A 10 -11.228 -0.034 -2.450 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.952 -1.682 -3.418 1.00 0.00 H new ATOM 0 HB ILE A 10 -10.571 0.200 -5.122 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.296 -0.853 -3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.339 -1.582 -5.319 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -10.310 -1.667 -6.735 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.733 -1.158 -6.086 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.509 -2.640 -5.478 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.427 -3.326 -3.555 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.930 -3.476 -4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.887 -2.735 -2.887 1.00 0.00 H new ATOM 141 N CYS A 11 -7.652 0.553 -2.673 1.00 0.00 N ATOM 142 CA CYS A 11 -6.683 1.685 -2.721 1.00 0.00 C ATOM 143 C CYS A 11 -5.708 1.470 -3.883 1.00 0.00 C ATOM 144 O CYS A 11 -4.927 0.541 -3.887 1.00 0.00 O ATOM 145 CB CYS A 11 -5.912 1.753 -1.399 1.00 0.00 C ATOM 146 SG CYS A 11 -4.976 0.223 -1.157 1.00 0.00 S ATOM 0 H CYS A 11 -7.545 -0.078 -1.879 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.220 2.622 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.235 2.607 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.605 1.902 -0.571 1.00 0.00 H new ATOM 151 N SER A 12 -5.755 2.322 -4.872 1.00 0.00 N ATOM 152 CA SER A 12 -4.840 2.170 -6.041 1.00 0.00 C ATOM 153 C SER A 12 -3.386 2.122 -5.568 1.00 0.00 C ATOM 154 O SER A 12 -3.106 2.073 -4.386 1.00 0.00 O ATOM 155 CB SER A 12 -5.024 3.354 -6.991 1.00 0.00 C ATOM 156 OG SER A 12 -5.297 4.525 -6.233 1.00 0.00 O ATOM 0 H SER A 12 -6.389 3.119 -4.921 1.00 0.00 H new ATOM 0 HA SER A 12 -5.079 1.241 -6.559 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.126 3.497 -7.591 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.842 3.156 -7.684 1.00 0.00 H new ATOM 0 HG SER A 12 -4.497 4.782 -5.729 1.00 0.00 H new ATOM 162 N LEU A 13 -2.458 2.135 -6.486 1.00 0.00 N ATOM 163 CA LEU A 13 -1.018 2.089 -6.102 1.00 0.00 C ATOM 164 C LEU A 13 -0.555 3.483 -5.670 1.00 0.00 C ATOM 165 O LEU A 13 0.605 3.696 -5.380 1.00 0.00 O ATOM 166 CB LEU A 13 -0.188 1.631 -7.303 1.00 0.00 C ATOM 167 CG LEU A 13 0.476 0.289 -6.989 1.00 0.00 C ATOM 168 CD1 LEU A 13 -0.012 -0.768 -7.981 1.00 0.00 C ATOM 169 CD2 LEU A 13 1.996 0.436 -7.107 1.00 0.00 C ATOM 0 H LEU A 13 -2.636 2.176 -7.490 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.887 1.391 -5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.825 1.536 -8.182 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.571 2.377 -7.539 1.00 0.00 H new ATOM 0 HG LEU A 13 0.216 -0.018 -5.976 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.462 -1.724 -7.757 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.094 -0.871 -7.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.248 -0.463 -8.995 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.472 -0.519 -6.884 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.254 0.742 -8.121 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.345 1.189 -6.401 1.00 0.00 H new ATOM 181 N TYR A 14 -1.447 4.434 -5.628 1.00 0.00 N ATOM 182 CA TYR A 14 -1.047 5.811 -5.221 1.00 0.00 C ATOM 183 C TYR A 14 -0.818 5.861 -3.706 1.00 0.00 C ATOM 184 O TYR A 14 -0.495 6.893 -3.152 1.00 0.00 O ATOM 185 CB TYR A 14 -2.150 6.802 -5.623 1.00 0.00 C ATOM 186 CG TYR A 14 -3.251 6.813 -4.586 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.648 5.619 -3.969 1.00 0.00 C ATOM 188 CD2 TYR A 14 -3.873 8.018 -4.240 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.666 5.632 -3.009 1.00 0.00 C ATOM 190 CE2 TYR A 14 -4.891 8.031 -3.279 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.288 6.838 -2.663 1.00 0.00 C ATOM 192 OH TYR A 14 -6.290 6.852 -1.716 1.00 0.00 O ATOM 0 H TYR A 14 -2.434 4.318 -5.857 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.119 6.084 -5.724 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.729 7.802 -5.727 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.559 6.526 -6.595 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.168 4.689 -4.234 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.567 8.939 -4.715 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.972 4.711 -2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.370 8.962 -3.013 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.612 7.769 -1.594 1.00 0.00 H new ATOM 202 N GLN A 15 -0.984 4.757 -3.029 1.00 0.00 N ATOM 203 CA GLN A 15 -0.777 4.751 -1.554 1.00 0.00 C ATOM 204 C GLN A 15 0.631 4.247 -1.231 1.00 0.00 C ATOM 205 O GLN A 15 1.297 4.759 -0.353 1.00 0.00 O ATOM 206 CB GLN A 15 -1.809 3.831 -0.897 1.00 0.00 C ATOM 207 CG GLN A 15 -2.091 4.312 0.528 1.00 0.00 C ATOM 208 CD GLN A 15 -2.536 5.775 0.495 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.238 6.188 -0.408 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.156 6.582 1.448 1.00 0.00 N ATOM 0 H GLN A 15 -1.254 3.860 -3.434 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.894 5.765 -1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.730 3.827 -1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.438 2.806 -0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.866 3.696 0.984 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.197 4.207 1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.567 6.235 2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.448 7.559 1.435 1.00 0.00 H new ATOM 219 N LEU A 16 1.094 3.249 -1.935 1.00 0.00 N ATOM 220 CA LEU A 16 2.467 2.727 -1.657 1.00 0.00 C ATOM 221 C LEU A 16 3.470 3.372 -2.616 1.00 0.00 C ATOM 222 O LEU A 16 4.665 3.185 -2.493 1.00 0.00 O ATOM 223 CB LEU A 16 2.549 1.191 -1.792 1.00 0.00 C ATOM 224 CG LEU A 16 1.441 0.615 -2.684 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.082 0.744 -1.987 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.421 1.337 -4.034 1.00 0.00 C ATOM 0 H LEU A 16 0.588 2.775 -2.684 1.00 0.00 H new ATOM 0 HA LEU A 16 2.708 2.984 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.520 0.918 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.484 0.739 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 16 1.643 -0.442 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.697 0.332 -2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.103 0.196 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.128 1.795 -1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.631 0.920 -4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.235 2.399 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.383 1.207 -4.531 1.00 0.00 H new ATOM 238 N GLU A 17 3.002 4.127 -3.569 1.00 0.00 N ATOM 239 CA GLU A 17 3.941 4.775 -4.528 1.00 0.00 C ATOM 240 C GLU A 17 4.712 5.891 -3.816 1.00 0.00 C ATOM 241 O GLU A 17 5.767 6.303 -4.254 1.00 0.00 O ATOM 242 CB GLU A 17 3.152 5.367 -5.697 1.00 0.00 C ATOM 243 CG GLU A 17 3.091 4.347 -6.834 1.00 0.00 C ATOM 244 CD GLU A 17 2.889 5.074 -8.165 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.643 6.268 -8.132 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.985 4.424 -9.193 1.00 0.00 O ATOM 0 H GLU A 17 2.014 4.324 -3.726 1.00 0.00 H new ATOM 0 HA GLU A 17 4.643 4.031 -4.904 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.145 5.630 -5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.626 6.286 -6.042 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.011 3.764 -6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.274 3.646 -6.663 1.00 0.00 H new ATOM 253 N ASN A 18 4.200 6.376 -2.720 1.00 0.00 N ATOM 254 CA ASN A 18 4.908 7.457 -1.979 1.00 0.00 C ATOM 255 C ASN A 18 5.746 6.827 -0.867 1.00 0.00 C ATOM 256 O ASN A 18 6.759 7.358 -0.458 1.00 0.00 O ATOM 257 CB ASN A 18 3.887 8.418 -1.367 1.00 0.00 C ATOM 258 CG ASN A 18 4.344 9.860 -1.590 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.087 10.436 -2.630 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.016 10.473 -0.654 1.00 0.00 N ATOM 0 H ASN A 18 3.320 6.070 -2.304 1.00 0.00 H new ATOM 0 HA ASN A 18 5.553 8.010 -2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.908 8.262 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.780 8.220 -0.300 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.325 11.435 -0.795 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.232 9.990 0.218 1.00 0.00 H new ATOM 267 N TYR A 19 5.327 5.693 -0.381 1.00 0.00 N ATOM 268 CA TYR A 19 6.086 5.015 0.702 1.00 0.00 C ATOM 269 C TYR A 19 7.462 4.604 0.176 1.00 0.00 C ATOM 270 O TYR A 19 8.454 4.684 0.873 1.00 0.00 O ATOM 271 CB TYR A 19 5.312 3.774 1.150 1.00 0.00 C ATOM 272 CG TYR A 19 4.405 4.140 2.298 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.945 4.407 3.562 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.019 4.217 2.100 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.103 4.749 4.625 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.179 4.560 3.164 1.00 0.00 C ATOM 277 CZ TYR A 19 2.719 4.827 4.427 1.00 0.00 C ATOM 278 OH TYR A 19 1.889 5.166 5.475 1.00 0.00 O ATOM 0 H TYR A 19 4.486 5.205 -0.690 1.00 0.00 H new ATOM 0 HA TYR A 19 6.213 5.691 1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.726 3.378 0.321 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.005 2.989 1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.012 4.349 3.716 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.600 4.011 1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.521 4.953 5.600 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.112 4.619 3.011 1.00 0.00 H new ATOM 0 HH TYR A 19 0.959 5.175 5.166 1.00 0.00 H new ATOM 288 N CYS A 20 7.530 4.169 -1.053 1.00 0.00 N ATOM 289 CA CYS A 20 8.841 3.757 -1.628 1.00 0.00 C ATOM 290 C CYS A 20 9.698 5.005 -1.866 1.00 0.00 C ATOM 291 O CYS A 20 9.190 6.096 -2.033 1.00 0.00 O ATOM 292 CB CYS A 20 8.603 3.024 -2.953 1.00 0.00 C ATOM 293 SG CYS A 20 10.160 2.885 -3.872 1.00 0.00 S ATOM 0 H CYS A 20 6.733 4.081 -1.684 1.00 0.00 H new ATOM 0 HA CYS A 20 9.359 3.090 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.194 2.032 -2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.866 3.562 -3.549 1.00 0.00 H new ATOM 298 N ASN A 21 10.994 4.853 -1.879 1.00 0.00 N ATOM 299 CA ASN A 21 11.880 6.030 -2.103 1.00 0.00 C ATOM 300 C ASN A 21 11.660 6.575 -3.515 1.00 0.00 C ATOM 301 O ASN A 21 12.394 7.468 -3.905 1.00 0.00 O ATOM 302 CB ASN A 21 13.342 5.605 -1.944 1.00 0.00 C ATOM 303 CG ASN A 21 13.979 6.391 -0.796 1.00 0.00 C ATOM 304 OD1 ASN A 21 13.780 7.583 -0.674 1.00 0.00 O ATOM 305 ND2 ASN A 21 14.745 5.767 0.057 1.00 0.00 N ATOM 0 H ASN A 21 11.477 3.965 -1.744 1.00 0.00 H new ATOM 0 HA ASN A 21 11.644 6.805 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.401 4.535 -1.744 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.888 5.786 -2.870 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.176 6.280 0.826 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.912 4.766 -0.045 1.00 0.00 H new ATOM 377 N HIS B 5 -6.653 -5.157 -3.969 1.00 0.00 N ATOM 378 CA HIS B 5 -7.153 -5.050 -2.564 1.00 0.00 C ATOM 379 C HIS B 5 -5.977 -4.841 -1.606 1.00 0.00 C ATOM 380 O HIS B 5 -6.045 -4.044 -0.692 1.00 0.00 O ATOM 381 CB HIS B 5 -7.912 -6.325 -2.179 1.00 0.00 C ATOM 382 CG HIS B 5 -9.228 -5.959 -1.549 1.00 0.00 C ATOM 383 ND1 HIS B 5 -10.471 -6.536 -1.623 1.00 0.00 N flip ATOM 384 CD2 HIS B 5 -9.371 -4.861 -0.715 1.00 0.00 C flip ATOM 385 CE1 HIS B 5 -11.374 -5.812 -0.850 1.00 0.00 C flip ATOM 386 NE2 HIS B 5 -10.658 -4.813 -0.324 1.00 0.00 N flip ATOM 0 HA HIS B 5 -7.828 -4.197 -2.494 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.079 -6.941 -3.062 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.317 -6.918 -1.484 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -10.699 -7.370 -2.164 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -8.591 -4.170 -0.431 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -12.425 -6.014 -0.706 1.00 0.00 H new ATOM 394 N LEU B 6 -4.894 -5.548 -1.804 1.00 0.00 N ATOM 395 CA LEU B 6 -3.724 -5.380 -0.901 1.00 0.00 C ATOM 396 C LEU B 6 -4.177 -5.519 0.554 1.00 0.00 C ATOM 397 O LEU B 6 -4.365 -4.540 1.251 1.00 0.00 O ATOM 398 CB LEU B 6 -3.110 -3.995 -1.114 1.00 0.00 C ATOM 399 CG LEU B 6 -2.864 -3.768 -2.608 1.00 0.00 C ATOM 400 CD1 LEU B 6 -2.096 -2.460 -2.808 1.00 0.00 C ATOM 401 CD2 LEU B 6 -2.040 -4.929 -3.169 1.00 0.00 C ATOM 0 H LEU B 6 -4.773 -6.232 -2.551 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.981 -6.145 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.777 -3.226 -0.724 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.173 -3.913 -0.564 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.820 -3.711 -3.128 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.921 -2.300 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.679 -1.631 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.140 -2.516 -2.288 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -1.864 -4.769 -4.233 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -1.085 -4.983 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -2.584 -5.863 -3.028 1.00 0.00 H new ATOM 413 N CYS B 7 -4.354 -6.727 1.023 1.00 0.00 N ATOM 414 CA CYS B 7 -4.793 -6.917 2.433 1.00 0.00 C ATOM 415 C CYS B 7 -3.708 -7.673 3.204 1.00 0.00 C ATOM 416 O CYS B 7 -3.984 -8.598 3.941 1.00 0.00 O ATOM 417 CB CYS B 7 -6.095 -7.724 2.466 1.00 0.00 C ATOM 418 SG CYS B 7 -7.247 -7.028 3.686 1.00 0.00 S ATOM 0 H CYS B 7 -4.214 -7.586 0.491 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.961 -5.943 2.893 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.557 -7.721 1.479 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.879 -8.763 2.713 1.00 0.00 H new ATOM 423 N GLY B 8 -2.473 -7.286 3.034 1.00 0.00 N ATOM 424 CA GLY B 8 -1.366 -7.984 3.749 1.00 0.00 C ATOM 425 C GLY B 8 -0.255 -8.316 2.751 1.00 0.00 C ATOM 426 O GLY B 8 0.374 -7.436 2.194 1.00 0.00 O ATOM 0 H GLY B 8 -2.182 -6.516 2.431 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.977 -7.352 4.548 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.737 -8.896 4.216 1.00 0.00 H new ATOM 430 N SER B 9 -0.010 -9.576 2.514 1.00 0.00 N ATOM 431 CA SER B 9 1.056 -9.954 1.546 1.00 0.00 C ATOM 432 C SER B 9 0.868 -9.154 0.256 1.00 0.00 C ATOM 433 O SER B 9 1.742 -8.423 -0.163 1.00 0.00 O ATOM 434 CB SER B 9 0.960 -11.448 1.238 1.00 0.00 C ATOM 435 OG SER B 9 1.837 -12.163 2.099 1.00 0.00 O ATOM 0 H SER B 9 -0.501 -10.358 2.948 1.00 0.00 H new ATOM 0 HA SER B 9 2.034 -9.736 1.974 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.065 -11.794 1.375 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.223 -11.634 0.197 1.00 0.00 H new ATOM 0 HG SER B 9 1.776 -13.122 1.905 1.00 0.00 H new ATOM 441 N GLU B 10 -0.267 -9.292 -0.375 1.00 0.00 N ATOM 442 CA GLU B 10 -0.512 -8.543 -1.639 1.00 0.00 C ATOM 443 C GLU B 10 -0.024 -7.101 -1.476 1.00 0.00 C ATOM 444 O GLU B 10 0.569 -6.536 -2.373 1.00 0.00 O ATOM 445 CB GLU B 10 -2.009 -8.538 -1.998 1.00 0.00 C ATOM 446 CG GLU B 10 -2.866 -9.113 -0.864 1.00 0.00 C ATOM 447 CD GLU B 10 -2.922 -10.638 -0.984 1.00 0.00 C ATOM 448 OE1 GLU B 10 -3.131 -11.119 -2.086 1.00 0.00 O ATOM 449 OE2 GLU B 10 -2.753 -11.300 0.027 1.00 0.00 O ATOM 0 H GLU B 10 -1.034 -9.891 -0.069 1.00 0.00 H new ATOM 0 HA GLU B 10 0.033 -9.036 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.328 -7.518 -2.214 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.168 -9.121 -2.905 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.447 -8.829 0.101 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.873 -8.698 -0.909 1.00 0.00 H new ATOM 456 N LEU B 11 -0.256 -6.502 -0.339 1.00 0.00 N ATOM 457 CA LEU B 11 0.210 -5.102 -0.128 1.00 0.00 C ATOM 458 C LEU B 11 1.730 -5.056 -0.290 1.00 0.00 C ATOM 459 O LEU B 11 2.257 -4.344 -1.122 1.00 0.00 O ATOM 460 CB LEU B 11 -0.157 -4.641 1.286 1.00 0.00 C ATOM 461 CG LEU B 11 -0.584 -3.165 1.275 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.423 -2.581 2.681 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.287 -2.368 0.295 1.00 0.00 C ATOM 0 H LEU B 11 -0.747 -6.921 0.451 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.266 -4.446 -0.857 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.966 -5.257 1.678 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.696 -4.774 1.952 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.626 -3.100 0.961 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.725 -1.534 2.677 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.049 -3.136 3.380 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.620 -2.657 2.989 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.026 -1.324 0.297 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.331 -2.434 0.600 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.175 -2.779 -0.708 1.00 0.00 H new ATOM 475 N VAL B 12 2.433 -5.819 0.498 1.00 0.00 N ATOM 476 CA VAL B 12 3.918 -5.838 0.397 1.00 0.00 C ATOM 477 C VAL B 12 4.324 -6.086 -1.061 1.00 0.00 C ATOM 478 O VAL B 12 5.389 -5.695 -1.496 1.00 0.00 O ATOM 479 CB VAL B 12 4.465 -6.936 1.338 1.00 0.00 C ATOM 480 CG1 VAL B 12 5.216 -8.026 0.561 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.423 -6.295 2.341 1.00 0.00 C ATOM 0 H VAL B 12 2.041 -6.434 1.211 1.00 0.00 H new ATOM 0 HA VAL B 12 4.340 -4.881 0.702 1.00 0.00 H new ATOM 0 HB VAL B 12 3.620 -7.401 1.846 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.585 -8.780 1.256 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.540 -8.493 -0.155 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.056 -7.580 0.029 1.00 0.00 H new ATOM 0 HG21 VAL B 12 5.815 -7.061 3.010 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.248 -5.824 1.806 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.891 -5.543 2.923 1.00 0.00 H new ATOM 491 N GLU B 13 3.481 -6.730 -1.816 1.00 0.00 N ATOM 492 CA GLU B 13 3.812 -7.001 -3.242 1.00 0.00 C ATOM 493 C GLU B 13 3.695 -5.701 -4.036 1.00 0.00 C ATOM 494 O GLU B 13 4.535 -5.384 -4.855 1.00 0.00 O ATOM 495 CB GLU B 13 2.841 -8.041 -3.804 1.00 0.00 C ATOM 496 CG GLU B 13 3.282 -9.438 -3.364 1.00 0.00 C ATOM 497 CD GLU B 13 3.833 -10.203 -4.569 1.00 0.00 C ATOM 498 OE1 GLU B 13 4.845 -9.781 -5.102 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.231 -11.199 -4.940 1.00 0.00 O ATOM 0 H GLU B 13 2.575 -7.081 -1.507 1.00 0.00 H new ATOM 0 HA GLU B 13 4.829 -7.386 -3.319 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.830 -7.839 -3.451 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.817 -7.981 -4.892 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.044 -9.363 -2.588 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.439 -9.978 -2.932 1.00 0.00 H new ATOM 506 N ALA B 14 2.665 -4.935 -3.792 1.00 0.00 N ATOM 507 CA ALA B 14 2.509 -3.651 -4.525 1.00 0.00 C ATOM 508 C ALA B 14 3.760 -2.810 -4.292 1.00 0.00 C ATOM 509 O ALA B 14 4.308 -2.218 -5.200 1.00 0.00 O ATOM 510 CB ALA B 14 1.285 -2.901 -3.993 1.00 0.00 C ATOM 0 H ALA B 14 1.928 -5.144 -3.118 1.00 0.00 H new ATOM 0 HA ALA B 14 2.374 -3.841 -5.590 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.172 -1.960 -4.532 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.393 -3.511 -4.138 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.417 -2.697 -2.930 1.00 0.00 H new ATOM 516 N LEU B 15 4.219 -2.768 -3.072 1.00 0.00 N ATOM 517 CA LEU B 15 5.443 -1.982 -2.755 1.00 0.00 C ATOM 518 C LEU B 15 6.660 -2.676 -3.369 1.00 0.00 C ATOM 519 O LEU B 15 7.642 -2.048 -3.711 1.00 0.00 O ATOM 520 CB LEU B 15 5.612 -1.905 -1.237 1.00 0.00 C ATOM 521 CG LEU B 15 4.516 -1.022 -0.645 1.00 0.00 C ATOM 522 CD1 LEU B 15 4.153 -1.527 0.751 1.00 0.00 C ATOM 523 CD2 LEU B 15 5.023 0.418 -0.545 1.00 0.00 C ATOM 0 H LEU B 15 3.796 -3.247 -2.277 1.00 0.00 H new ATOM 0 HA LEU B 15 5.352 -0.976 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.562 -2.904 -0.804 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.593 -1.499 -0.990 1.00 0.00 H new ATOM 0 HG LEU B 15 3.635 -1.057 -1.286 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.371 -0.897 1.174 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.795 -2.554 0.685 1.00 0.00 H new ATOM 0 HD13 LEU B 15 5.034 -1.490 1.392 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.242 1.050 -0.123 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.903 0.450 0.097 1.00 0.00 H new ATOM 0 HD23 LEU B 15 5.286 0.781 -1.539 1.00 0.00 H new ATOM 535 N GLU B 16 6.599 -3.974 -3.512 1.00 0.00 N ATOM 536 CA GLU B 16 7.748 -4.716 -4.103 1.00 0.00 C ATOM 537 C GLU B 16 7.824 -4.423 -5.604 1.00 0.00 C ATOM 538 O GLU B 16 8.865 -4.552 -6.218 1.00 0.00 O ATOM 539 CB GLU B 16 7.549 -6.217 -3.882 1.00 0.00 C ATOM 540 CG GLU B 16 8.792 -6.974 -4.355 1.00 0.00 C ATOM 541 CD GLU B 16 8.574 -8.477 -4.170 1.00 0.00 C ATOM 542 OE1 GLU B 16 7.435 -8.871 -3.982 1.00 0.00 O ATOM 543 OE2 GLU B 16 9.550 -9.208 -4.218 1.00 0.00 O ATOM 0 H GLU B 16 5.802 -4.551 -3.244 1.00 0.00 H new ATOM 0 HA GLU B 16 8.675 -4.399 -3.625 1.00 0.00 H new ATOM 0 HB2 GLU B 16 7.368 -6.419 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU B 16 6.671 -6.562 -4.428 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.990 -6.751 -5.403 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.666 -6.650 -3.789 1.00 0.00 H new ATOM 550 N LEU B 17 6.732 -4.029 -6.199 1.00 0.00 N ATOM 551 CA LEU B 17 6.747 -3.728 -7.660 1.00 0.00 C ATOM 552 C LEU B 17 7.123 -2.263 -7.874 1.00 0.00 C ATOM 553 O LEU B 17 7.761 -1.914 -8.845 1.00 0.00 O ATOM 554 CB LEU B 17 5.360 -3.980 -8.251 1.00 0.00 C ATOM 555 CG LEU B 17 5.490 -4.258 -9.750 1.00 0.00 C ATOM 556 CD1 LEU B 17 5.497 -5.768 -9.991 1.00 0.00 C ATOM 557 CD2 LEU B 17 4.306 -3.630 -10.489 1.00 0.00 C ATOM 0 H LEU B 17 5.831 -3.902 -5.738 1.00 0.00 H new ATOM 0 HA LEU B 17 7.476 -4.372 -8.152 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.888 -4.827 -7.752 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.719 -3.114 -8.085 1.00 0.00 H new ATOM 0 HG LEU B 17 6.420 -3.827 -10.120 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.590 -5.966 -11.059 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.339 -6.217 -9.465 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.567 -6.200 -9.621 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.398 -3.827 -11.557 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.376 -4.061 -10.119 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.300 -2.553 -10.318 1.00 0.00 H new ATOM 569 N VAL B 18 6.732 -1.402 -6.975 1.00 0.00 N ATOM 570 CA VAL B 18 7.074 0.039 -7.139 1.00 0.00 C ATOM 571 C VAL B 18 8.549 0.241 -6.816 1.00 0.00 C ATOM 572 O VAL B 18 9.319 0.710 -7.629 1.00 0.00 O ATOM 573 CB VAL B 18 6.245 0.906 -6.184 1.00 0.00 C ATOM 574 CG1 VAL B 18 5.908 2.234 -6.860 1.00 0.00 C ATOM 575 CG2 VAL B 18 4.953 0.184 -5.819 1.00 0.00 C ATOM 0 H VAL B 18 6.194 -1.632 -6.139 1.00 0.00 H new ATOM 0 HA VAL B 18 6.859 0.332 -8.167 1.00 0.00 H new ATOM 0 HB VAL B 18 6.823 1.092 -5.279 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.319 2.849 -6.180 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.830 2.756 -7.115 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.335 2.045 -7.768 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.368 0.805 -5.140 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.376 -0.008 -6.723 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.190 -0.762 -5.332 1.00 0.00 H new ATOM 585 N CYS B 19 8.945 -0.106 -5.624 1.00 0.00 N ATOM 586 CA CYS B 19 10.365 0.074 -5.235 1.00 0.00 C ATOM 587 C CYS B 19 11.233 -0.942 -5.981 1.00 0.00 C ATOM 588 O CYS B 19 11.902 -0.614 -6.940 1.00 0.00 O ATOM 589 CB CYS B 19 10.509 -0.130 -3.726 1.00 0.00 C ATOM 590 SG CYS B 19 11.155 1.380 -2.961 1.00 0.00 S ATOM 0 H CYS B 19 8.344 -0.507 -4.904 1.00 0.00 H new ATOM 0 HA CYS B 19 10.690 1.082 -5.495 1.00 0.00 H new ATOM 0 HB2 CYS B 19 9.543 -0.385 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS B 19 11.179 -0.966 -3.525 1.00 0.00 H new ATOM 595 N GLY B 20 11.229 -2.174 -5.550 1.00 0.00 N ATOM 596 CA GLY B 20 12.055 -3.208 -6.237 1.00 0.00 C ATOM 597 C GLY B 20 13.442 -2.638 -6.542 1.00 0.00 C ATOM 598 O GLY B 20 14.060 -2.979 -7.531 1.00 0.00 O ATOM 0 H GLY B 20 10.690 -2.509 -4.752 1.00 0.00 H new ATOM 0 HA2 GLY B 20 12.145 -4.093 -5.607 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.569 -3.522 -7.161 1.00 0.00 H new ATOM 602 N GLU B 21 13.936 -1.771 -5.699 1.00 0.00 N ATOM 603 CA GLU B 21 15.282 -1.180 -5.941 1.00 0.00 C ATOM 604 C GLU B 21 15.746 -0.438 -4.687 1.00 0.00 C ATOM 605 O GLU B 21 16.811 -0.694 -4.160 1.00 0.00 O ATOM 606 CB GLU B 21 15.206 -0.201 -7.115 1.00 0.00 C ATOM 607 CG GLU B 21 16.570 0.458 -7.321 1.00 0.00 C ATOM 608 CD GLU B 21 16.656 1.019 -8.741 1.00 0.00 C ATOM 609 OE1 GLU B 21 15.999 0.476 -9.611 1.00 0.00 O ATOM 610 OE2 GLU B 21 17.378 1.984 -8.933 1.00 0.00 O ATOM 0 H GLU B 21 13.465 -1.447 -4.854 1.00 0.00 H new ATOM 0 HA GLU B 21 15.991 -1.974 -6.176 1.00 0.00 H new ATOM 0 HB2 GLU B 21 14.904 -0.726 -8.021 1.00 0.00 H new ATOM 0 HB3 GLU B 21 14.449 0.559 -6.920 1.00 0.00 H new ATOM 0 HG2 GLU B 21 16.713 1.257 -6.594 1.00 0.00 H new ATOM 0 HG3 GLU B 21 17.365 -0.269 -7.157 1.00 0.00 H new ATOM 617 N ARG B 22 14.955 0.481 -4.205 1.00 0.00 N ATOM 618 CA ARG B 22 15.348 1.240 -2.987 1.00 0.00 C ATOM 619 C ARG B 22 14.688 0.612 -1.757 1.00 0.00 C ATOM 620 O ARG B 22 15.099 0.838 -0.635 1.00 0.00 O ATOM 621 CB ARG B 22 14.894 2.694 -3.126 1.00 0.00 C ATOM 622 CG ARG B 22 15.534 3.309 -4.372 1.00 0.00 C ATOM 623 CD ARG B 22 14.752 4.553 -4.791 1.00 0.00 C ATOM 624 NE ARG B 22 14.473 4.499 -6.260 1.00 0.00 N ATOM 625 CZ ARG B 22 15.423 4.226 -7.120 1.00 0.00 C ATOM 626 NH1 ARG B 22 16.675 4.193 -6.745 1.00 0.00 N ATOM 627 NH2 ARG B 22 15.121 4.044 -8.376 1.00 0.00 N ATOM 0 H ARG B 22 14.052 0.739 -4.604 1.00 0.00 H new ATOM 0 HA ARG B 22 16.431 1.207 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG B 22 13.808 2.742 -3.200 1.00 0.00 H new ATOM 0 HB3 ARG B 22 15.178 3.262 -2.240 1.00 0.00 H new ATOM 0 HG2 ARG B 22 16.572 3.572 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG B 22 15.543 2.582 -5.184 1.00 0.00 H new ATOM 0 HD2 ARG B 22 13.816 4.611 -4.235 1.00 0.00 H new ATOM 0 HD3 ARG B 22 15.322 5.451 -4.551 1.00 0.00 H new ATOM 0 HE ARG B 22 13.527 4.678 -6.598 1.00 0.00 H new ATOM 0 HH11 ARG B 22 16.921 4.381 -5.773 1.00 0.00 H new ATOM 0 HH12 ARG B 22 17.405 3.979 -7.424 1.00 0.00 H new ATOM 0 HH21 ARG B 22 14.151 4.115 -8.683 1.00 0.00 H new ATOM 0 HH22 ARG B 22 15.855 3.831 -9.051 1.00 0.00 H new ATOM 641 N GLY B 23 13.666 -0.176 -1.958 1.00 0.00 N ATOM 642 CA GLY B 23 12.982 -0.818 -0.801 1.00 0.00 C ATOM 643 C GLY B 23 12.093 0.211 -0.099 1.00 0.00 C ATOM 644 O GLY B 23 12.364 1.395 -0.122 1.00 0.00 O ATOM 0 H GLY B 23 13.276 -0.402 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY B 23 12.381 -1.661 -1.142 1.00 0.00 H new ATOM 0 HA3 GLY B 23 13.719 -1.214 -0.103 1.00 0.00 H new ATOM 648 N PHE B 24 11.034 -0.227 0.524 1.00 0.00 N ATOM 649 CA PHE B 24 10.135 0.734 1.224 1.00 0.00 C ATOM 650 C PHE B 24 10.088 0.401 2.717 1.00 0.00 C ATOM 651 O PHE B 24 10.771 -0.488 3.187 1.00 0.00 O ATOM 652 CB PHE B 24 8.728 0.648 0.627 1.00 0.00 C ATOM 653 CG PHE B 24 8.370 -0.792 0.357 1.00 0.00 C ATOM 654 CD1 PHE B 24 8.897 -1.435 -0.764 1.00 0.00 C ATOM 655 CD2 PHE B 24 7.509 -1.478 1.221 1.00 0.00 C ATOM 656 CE1 PHE B 24 8.563 -2.770 -1.028 1.00 0.00 C ATOM 657 CE2 PHE B 24 7.175 -2.812 0.961 1.00 0.00 C ATOM 658 CZ PHE B 24 7.700 -3.459 -0.164 1.00 0.00 C ATOM 0 H PHE B 24 10.753 -1.206 0.579 1.00 0.00 H new ATOM 0 HA PHE B 24 10.517 1.747 1.096 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.005 1.089 1.314 1.00 0.00 H new ATOM 0 HB3 PHE B 24 8.681 1.223 -0.298 1.00 0.00 H new ATOM 0 HD1 PHE B 24 9.562 -0.903 -1.428 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.103 -0.978 2.088 1.00 0.00 H new ATOM 0 HE1 PHE B 24 8.970 -3.268 -1.896 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.512 -3.342 1.628 1.00 0.00 H new ATOM 0 HZ PHE B 24 7.441 -4.488 -0.366 1.00 0.00 H new ATOM 668 N PHE B 25 9.292 1.112 3.470 1.00 0.00 N ATOM 669 CA PHE B 25 9.209 0.842 4.934 1.00 0.00 C ATOM 670 C PHE B 25 8.822 -0.619 5.171 1.00 0.00 C ATOM 671 O PHE B 25 9.663 -1.461 5.417 1.00 0.00 O ATOM 672 CB PHE B 25 8.152 1.755 5.562 1.00 0.00 C ATOM 673 CG PHE B 25 8.694 3.161 5.665 1.00 0.00 C ATOM 674 CD1 PHE B 25 8.716 3.987 4.535 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.175 3.638 6.891 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.218 5.289 4.630 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.678 4.942 6.985 1.00 0.00 C ATOM 678 CZ PHE B 25 9.699 5.768 5.856 1.00 0.00 C ATOM 0 H PHE B 25 8.696 1.868 3.134 1.00 0.00 H new ATOM 0 HA PHE B 25 10.180 1.036 5.390 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.245 1.747 4.958 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.879 1.386 6.551 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.345 3.619 3.590 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.158 3.001 7.763 1.00 0.00 H new ATOM 0 HE1 PHE B 25 9.235 5.926 3.758 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.050 5.310 7.930 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.086 6.774 5.929 1.00 0.00 H new ATOM 688 N TYR B 26 7.555 -0.924 5.102 1.00 0.00 N ATOM 689 CA TYR B 26 7.107 -2.329 5.326 1.00 0.00 C ATOM 690 C TYR B 26 7.974 -3.283 4.499 1.00 0.00 C ATOM 691 O TYR B 26 7.680 -3.569 3.357 1.00 0.00 O ATOM 692 CB TYR B 26 5.641 -2.461 4.899 1.00 0.00 C ATOM 693 CG TYR B 26 5.080 -3.787 5.361 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.433 -4.311 6.611 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.199 -4.493 4.531 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.905 -5.539 7.030 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.671 -5.719 4.951 1.00 0.00 C ATOM 698 CZ TYR B 26 4.024 -6.243 6.200 1.00 0.00 C ATOM 699 OH TYR B 26 3.506 -7.452 6.614 1.00 0.00 O ATOM 0 H TYR B 26 6.808 -0.259 4.900 1.00 0.00 H new ATOM 0 HA TYR B 26 7.205 -2.583 6.381 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.057 -1.644 5.321 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.562 -2.382 3.815 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.112 -3.768 7.252 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.927 -4.091 3.566 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.178 -5.943 7.994 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.991 -6.261 4.311 1.00 0.00 H new ATOM 0 HH TYR B 26 2.911 -7.808 5.921 1.00 0.00 H new