USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 294 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 5 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -1.16 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.087 X(o=-0.087,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.086 X(o=-0.086,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -9.84! C(o=-9.8!,f=-16!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -5.18! C(o=-6.3!,f=-5.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.605 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.570 2.813 -4.755 1.00 0.00 N ATOM 30 CA VAL A 3 -4.429 3.535 -6.049 1.00 0.00 C ATOM 31 C VAL A 3 -4.287 5.035 -5.784 1.00 0.00 C ATOM 32 O VAL A 3 -3.537 5.724 -6.443 1.00 0.00 O ATOM 33 CB VAL A 3 -5.671 3.288 -6.904 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.540 4.047 -8.225 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.808 1.790 -7.185 1.00 0.00 C ATOM 0 HA VAL A 3 -3.545 3.173 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.555 3.639 -6.371 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.426 3.871 -8.835 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.444 5.114 -8.024 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.656 3.698 -8.759 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.694 1.614 -7.795 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.925 1.437 -7.718 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.903 1.250 -6.243 1.00 0.00 H new ATOM 45 N GLU A 4 -5.008 5.546 -4.823 1.00 0.00 N ATOM 46 CA GLU A 4 -4.925 7.002 -4.519 1.00 0.00 C ATOM 47 C GLU A 4 -3.614 7.313 -3.792 1.00 0.00 C ATOM 48 O GLU A 4 -3.354 8.441 -3.424 1.00 0.00 O ATOM 49 CB GLU A 4 -6.102 7.402 -3.626 1.00 0.00 C ATOM 50 CG GLU A 4 -7.329 6.566 -3.992 1.00 0.00 C ATOM 51 CD GLU A 4 -8.568 7.462 -4.018 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.471 8.556 -4.548 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.592 7.038 -3.510 1.00 0.00 O ATOM 0 H GLU A 4 -5.652 5.017 -4.235 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.960 7.563 -5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.845 7.250 -2.578 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.322 8.462 -3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.186 6.097 -4.966 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.464 5.762 -3.268 1.00 0.00 H new ATOM 60 N GLN A 5 -2.785 6.329 -3.576 1.00 0.00 N ATOM 61 CA GLN A 5 -1.500 6.590 -2.868 1.00 0.00 C ATOM 62 C GLN A 5 -0.342 6.584 -3.872 1.00 0.00 C ATOM 63 O GLN A 5 0.528 7.431 -3.827 1.00 0.00 O ATOM 64 CB GLN A 5 -1.270 5.510 -1.807 1.00 0.00 C ATOM 65 CG GLN A 5 -2.171 5.784 -0.600 1.00 0.00 C ATOM 66 CD GLN A 5 -1.977 4.682 0.443 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.782 4.203 0.655 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -2.924 4.255 1.075 1.00 0.00 N flip ATOM 0 H GLN A 5 -2.940 5.361 -3.857 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.548 7.566 -2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.487 4.525 -2.221 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.224 5.503 -1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.931 6.755 -0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.214 5.823 -0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.858 4.629 0.909 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.784 3.522 1.771 1.00 0.00 H new ATOM 77 N CYS A 6 -0.322 5.648 -4.783 1.00 0.00 N ATOM 78 CA CYS A 6 0.782 5.613 -5.784 1.00 0.00 C ATOM 79 C CYS A 6 0.371 6.445 -6.997 1.00 0.00 C ATOM 80 O CYS A 6 1.200 6.926 -7.749 1.00 0.00 O ATOM 81 CB CYS A 6 1.048 4.170 -6.213 1.00 0.00 C ATOM 82 SG CYS A 6 1.938 3.304 -4.896 1.00 0.00 S ATOM 0 H CYS A 6 -1.019 4.909 -4.877 1.00 0.00 H new ATOM 0 HA CYS A 6 1.692 6.022 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.107 3.663 -6.425 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.633 4.155 -7.133 1.00 0.00 H new ATOM 87 N CYS A 7 -0.908 6.631 -7.183 1.00 0.00 N ATOM 88 CA CYS A 7 -1.386 7.445 -8.331 1.00 0.00 C ATOM 89 C CYS A 7 -1.337 8.917 -7.925 1.00 0.00 C ATOM 90 O CYS A 7 -1.334 9.807 -8.754 1.00 0.00 O ATOM 91 CB CYS A 7 -2.824 7.045 -8.678 1.00 0.00 C ATOM 92 SG CYS A 7 -3.400 7.952 -10.138 1.00 0.00 S ATOM 0 H CYS A 7 -1.643 6.252 -6.586 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.756 7.278 -9.205 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.874 5.972 -8.866 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.480 7.252 -7.832 1.00 0.00 H new ATOM 97 N THR A 8 -1.283 9.172 -6.647 1.00 0.00 N ATOM 98 CA THR A 8 -1.217 10.575 -6.160 1.00 0.00 C ATOM 99 C THR A 8 0.254 10.971 -6.008 1.00 0.00 C ATOM 100 O THR A 8 0.623 12.118 -6.168 1.00 0.00 O ATOM 101 CB THR A 8 -1.928 10.668 -4.803 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.236 12.027 -4.525 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.027 10.108 -3.702 1.00 0.00 C ATOM 0 H THR A 8 -1.282 8.462 -5.915 1.00 0.00 H new ATOM 0 HA THR A 8 -1.705 11.247 -6.866 1.00 0.00 H new ATOM 0 HB THR A 8 -2.848 10.085 -4.838 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.692 12.089 -3.660 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.539 10.178 -2.742 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.797 9.064 -3.916 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.101 10.682 -3.662 1.00 0.00 H new ATOM 111 N SER A 9 1.095 10.019 -5.705 1.00 0.00 N ATOM 112 CA SER A 9 2.547 10.315 -5.543 1.00 0.00 C ATOM 113 C SER A 9 3.360 9.207 -6.217 1.00 0.00 C ATOM 114 O SER A 9 2.851 8.456 -7.026 1.00 0.00 O ATOM 115 CB SER A 9 2.892 10.367 -4.055 1.00 0.00 C ATOM 116 OG SER A 9 2.009 11.266 -3.399 1.00 0.00 O ATOM 0 H SER A 9 0.836 9.043 -5.562 1.00 0.00 H new ATOM 0 HA SER A 9 2.782 11.275 -6.002 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.809 9.373 -3.616 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.924 10.690 -3.920 1.00 0.00 H new ATOM 0 HG SER A 9 2.227 11.300 -2.444 1.00 0.00 H new ATOM 122 N ILE A 10 4.617 9.090 -5.886 1.00 0.00 N ATOM 123 CA ILE A 10 5.450 8.024 -6.509 1.00 0.00 C ATOM 124 C ILE A 10 5.462 6.799 -5.600 1.00 0.00 C ATOM 125 O ILE A 10 5.707 5.693 -6.036 1.00 0.00 O ATOM 126 CB ILE A 10 6.883 8.528 -6.691 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.914 9.558 -7.831 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.799 7.340 -7.015 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.315 9.629 -8.445 1.00 0.00 C ATOM 0 H ILE A 10 5.101 9.684 -5.213 1.00 0.00 H new ATOM 0 HA ILE A 10 5.032 7.761 -7.481 1.00 0.00 H new ATOM 0 HB ILE A 10 7.234 9.004 -5.775 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.187 9.285 -8.596 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.625 10.539 -7.452 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.822 7.694 -7.146 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.766 6.621 -6.196 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.461 6.860 -7.933 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.322 10.363 -9.251 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.033 9.924 -7.680 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.588 8.651 -8.842 1.00 0.00 H new ATOM 141 N CYS A 11 5.212 7.002 -4.337 1.00 0.00 N ATOM 142 CA CYS A 11 5.213 5.867 -3.368 1.00 0.00 C ATOM 143 C CYS A 11 6.360 4.910 -3.701 1.00 0.00 C ATOM 144 O CYS A 11 7.354 5.302 -4.281 1.00 0.00 O ATOM 145 CB CYS A 11 3.869 5.126 -3.437 1.00 0.00 C ATOM 146 SG CYS A 11 3.789 4.112 -4.937 1.00 0.00 S ATOM 0 H CYS A 11 5.005 7.914 -3.929 1.00 0.00 H new ATOM 0 HA CYS A 11 5.353 6.252 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.748 4.495 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.049 5.844 -3.431 1.00 0.00 H new ATOM 151 N SER A 12 6.236 3.663 -3.343 1.00 0.00 N ATOM 152 CA SER A 12 7.328 2.696 -3.645 1.00 0.00 C ATOM 153 C SER A 12 6.746 1.289 -3.796 1.00 0.00 C ATOM 154 O SER A 12 5.738 0.953 -3.204 1.00 0.00 O ATOM 155 CB SER A 12 8.348 2.707 -2.506 1.00 0.00 C ATOM 156 OG SER A 12 7.679 2.959 -1.278 1.00 0.00 O ATOM 0 H SER A 12 5.429 3.272 -2.856 1.00 0.00 H new ATOM 0 HA SER A 12 7.817 2.984 -4.575 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.869 1.751 -2.460 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.103 3.473 -2.686 1.00 0.00 H new ATOM 0 HG SER A 12 8.330 2.965 -0.546 1.00 0.00 H new ATOM 162 N LEU A 13 7.378 0.464 -4.583 1.00 0.00 N ATOM 163 CA LEU A 13 6.868 -0.919 -4.769 1.00 0.00 C ATOM 164 C LEU A 13 6.898 -1.649 -3.426 1.00 0.00 C ATOM 165 O LEU A 13 6.282 -2.684 -3.257 1.00 0.00 O ATOM 166 CB LEU A 13 7.750 -1.656 -5.776 1.00 0.00 C ATOM 167 CG LEU A 13 9.208 -1.573 -5.331 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.773 -2.986 -5.188 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.017 -0.805 -6.378 1.00 0.00 C ATOM 0 H LEU A 13 8.225 0.689 -5.104 1.00 0.00 H new ATOM 0 HA LEU A 13 5.845 -0.888 -5.144 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.441 -2.698 -5.852 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.635 -1.216 -6.767 1.00 0.00 H new ATOM 0 HG LEU A 13 9.269 -1.056 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.814 -2.931 -4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.195 -3.535 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.713 -3.501 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.058 -0.745 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.958 -1.323 -7.335 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.612 0.201 -6.485 1.00 0.00 H new ATOM 181 N TYR A 14 7.599 -1.113 -2.460 1.00 0.00 N ATOM 182 CA TYR A 14 7.650 -1.772 -1.127 1.00 0.00 C ATOM 183 C TYR A 14 6.245 -1.764 -0.543 1.00 0.00 C ATOM 184 O TYR A 14 5.784 -2.732 0.030 1.00 0.00 O ATOM 185 CB TYR A 14 8.599 -1.006 -0.203 1.00 0.00 C ATOM 186 CG TYR A 14 10.031 -1.369 -0.538 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.705 -0.693 -1.566 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.687 -2.383 0.177 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.028 -1.029 -1.877 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.010 -2.719 -0.136 1.00 0.00 C ATOM 191 CZ TYR A 14 12.681 -2.042 -1.163 1.00 0.00 C ATOM 192 OH TYR A 14 13.984 -2.374 -1.471 1.00 0.00 O ATOM 0 H TYR A 14 8.136 -0.249 -2.539 1.00 0.00 H new ATOM 0 HA TYR A 14 8.014 -2.795 -1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.448 0.067 -0.318 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.385 -1.248 0.838 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.203 0.088 -2.118 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.171 -2.905 0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.546 -0.507 -2.668 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.513 -3.500 0.414 1.00 0.00 H new ATOM 0 HH TYR A 14 14.286 -3.095 -0.880 1.00 0.00 H new ATOM 202 N GLN A 15 5.553 -0.678 -0.715 1.00 0.00 N ATOM 203 CA GLN A 15 4.163 -0.594 -0.205 1.00 0.00 C ATOM 204 C GLN A 15 3.261 -1.369 -1.160 1.00 0.00 C ATOM 205 O GLN A 15 2.168 -1.774 -0.818 1.00 0.00 O ATOM 206 CB GLN A 15 3.718 0.870 -0.150 1.00 0.00 C ATOM 207 CG GLN A 15 4.715 1.679 0.681 1.00 0.00 C ATOM 208 CD GLN A 15 4.056 2.977 1.150 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.504 4.055 0.813 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.003 2.921 1.919 1.00 0.00 N ATOM 0 H GLN A 15 5.892 0.159 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 15 4.104 -1.015 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.653 1.279 -1.158 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.722 0.942 0.287 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.046 1.096 1.540 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.602 1.903 0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.626 2.017 2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.557 3.782 2.236 1.00 0.00 H new ATOM 219 N LEU A 16 3.726 -1.585 -2.362 1.00 0.00 N ATOM 220 CA LEU A 16 2.927 -2.340 -3.359 1.00 0.00 C ATOM 221 C LEU A 16 2.882 -3.813 -2.953 1.00 0.00 C ATOM 222 O LEU A 16 2.002 -4.553 -3.348 1.00 0.00 O ATOM 223 CB LEU A 16 3.597 -2.202 -4.725 1.00 0.00 C ATOM 224 CG LEU A 16 3.052 -0.969 -5.446 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.732 -0.827 -6.809 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.543 -1.124 -5.647 1.00 0.00 C ATOM 0 H LEU A 16 4.636 -1.265 -2.695 1.00 0.00 H new ATOM 0 HA LEU A 16 1.911 -1.949 -3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.677 -2.116 -4.604 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.413 -3.095 -5.322 1.00 0.00 H new ATOM 0 HG LEU A 16 3.254 -0.081 -4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.341 0.053 -7.321 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.808 -0.718 -6.669 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.532 -1.714 -7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.152 -0.246 -6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.345 -2.013 -6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.055 -1.224 -4.677 1.00 0.00 H new ATOM 238 N GLU A 17 3.828 -4.242 -2.165 1.00 0.00 N ATOM 239 CA GLU A 17 3.852 -5.665 -1.726 1.00 0.00 C ATOM 240 C GLU A 17 2.684 -5.921 -0.777 1.00 0.00 C ATOM 241 O GLU A 17 2.121 -6.997 -0.740 1.00 0.00 O ATOM 242 CB GLU A 17 5.168 -5.955 -1.002 1.00 0.00 C ATOM 243 CG GLU A 17 6.213 -6.437 -2.010 1.00 0.00 C ATOM 244 CD GLU A 17 6.155 -7.962 -2.114 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.115 -8.606 -1.079 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.150 -8.461 -3.228 1.00 0.00 O ATOM 0 H GLU A 17 4.589 -3.666 -1.805 1.00 0.00 H new ATOM 0 HA GLU A 17 3.766 -6.316 -2.596 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.523 -5.056 -0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.013 -6.712 -0.234 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.027 -5.988 -2.986 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.208 -6.121 -1.698 1.00 0.00 H new ATOM 253 N ASN A 18 2.317 -4.935 -0.014 1.00 0.00 N ATOM 254 CA ASN A 18 1.185 -5.104 0.936 1.00 0.00 C ATOM 255 C ASN A 18 -0.130 -5.152 0.155 1.00 0.00 C ATOM 256 O ASN A 18 -1.183 -5.400 0.707 1.00 0.00 O ATOM 257 CB ASN A 18 1.161 -3.924 1.908 1.00 0.00 C ATOM 258 CG ASN A 18 1.796 -4.342 3.235 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.282 -4.034 4.292 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.901 -5.036 3.225 1.00 0.00 N ATOM 0 H ASN A 18 2.754 -4.013 -0.006 1.00 0.00 H new ATOM 0 HA ASN A 18 1.309 -6.032 1.494 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.703 -3.079 1.484 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.135 -3.595 2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.333 -5.320 4.104 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.333 -5.295 2.338 1.00 0.00 H new ATOM 267 N TYR A 19 -0.077 -4.917 -1.129 1.00 0.00 N ATOM 268 CA TYR A 19 -1.318 -4.947 -1.947 1.00 0.00 C ATOM 269 C TYR A 19 -1.213 -6.067 -2.986 1.00 0.00 C ATOM 270 O TYR A 19 -1.685 -5.939 -4.099 1.00 0.00 O ATOM 271 CB TYR A 19 -1.488 -3.602 -2.657 1.00 0.00 C ATOM 272 CG TYR A 19 -1.765 -2.524 -1.636 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.017 -2.457 -1.010 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.771 -1.590 -1.315 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.275 -1.457 -0.062 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.029 -0.590 -0.367 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.280 -0.524 0.259 1.00 0.00 C ATOM 278 OH TYR A 19 -2.533 0.461 1.193 1.00 0.00 O ATOM 0 H TYR A 19 0.777 -4.705 -1.646 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.179 -5.129 -1.304 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.587 -3.360 -3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.307 -3.658 -3.374 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.784 -3.176 -1.258 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.194 -1.641 -1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.240 -1.406 0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.263 0.130 -0.119 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.738 1.024 1.299 1.00 0.00 H new ATOM 288 N CYS A 20 -0.597 -7.163 -2.632 1.00 0.00 N ATOM 289 CA CYS A 20 -0.462 -8.288 -3.600 1.00 0.00 C ATOM 290 C CYS A 20 -1.322 -9.467 -3.141 1.00 0.00 C ATOM 291 O CYS A 20 -1.827 -10.230 -3.939 1.00 0.00 O ATOM 292 CB CYS A 20 1.003 -8.724 -3.678 1.00 0.00 C ATOM 293 SG CYS A 20 1.922 -7.577 -4.734 1.00 0.00 S ATOM 0 H CYS A 20 -0.182 -7.327 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.795 -7.959 -4.584 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.440 -8.745 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.071 -9.736 -4.077 1.00 0.00 H new ATOM 298 N ASN A 21 -1.488 -9.616 -1.859 1.00 0.00 N ATOM 299 CA ASN A 21 -2.314 -10.743 -1.334 1.00 0.00 C ATOM 300 C ASN A 21 -2.705 -10.457 0.117 1.00 0.00 C ATOM 301 O ASN A 21 -3.764 -9.886 0.322 1.00 0.00 O ATOM 302 CB ASN A 21 -1.510 -12.045 -1.400 1.00 0.00 C ATOM 303 CG ASN A 21 -1.946 -12.859 -2.620 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.593 -12.539 -3.737 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.704 -13.908 -2.451 1.00 0.00 N ATOM 306 OXT ASN A 21 -1.941 -10.816 0.997 1.00 0.00 O ATOM 0 H ASN A 21 -1.087 -9.005 -1.147 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.214 -10.844 -1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.445 -11.823 -1.461 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.663 -12.625 -0.490 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.000 -14.459 -3.257 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.001 -14.177 -1.513 1.00 0.00 H new ATOM 383 N HIS B 5 6.164 8.428 -11.587 1.00 0.00 N ATOM 384 CA HIS B 5 4.851 8.549 -10.895 1.00 0.00 C ATOM 385 C HIS B 5 3.969 7.353 -11.265 1.00 0.00 C ATOM 386 O HIS B 5 3.950 6.912 -12.397 1.00 0.00 O ATOM 387 CB HIS B 5 4.173 9.845 -11.339 1.00 0.00 C ATOM 388 CG HIS B 5 2.881 10.025 -10.593 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.609 10.016 -9.253 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 1.692 10.247 -11.254 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 1.257 10.228 -9.073 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 0.743 10.364 -10.313 1.00 0.00 N flip ATOM 0 HA HIS B 5 5.000 8.565 -9.815 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.832 10.693 -11.153 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.983 9.818 -12.412 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.552 10.314 -12.323 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.722 10.275 -8.136 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.243 10.534 -10.510 1.00 0.00 H new ATOM 400 N LEU B 6 3.234 6.825 -10.322 1.00 0.00 N ATOM 401 CA LEU B 6 2.352 5.663 -10.630 1.00 0.00 C ATOM 402 C LEU B 6 0.932 6.172 -10.860 1.00 0.00 C ATOM 403 O LEU B 6 0.662 7.337 -10.681 1.00 0.00 O ATOM 404 CB LEU B 6 2.355 4.691 -9.445 1.00 0.00 C ATOM 405 CG LEU B 6 3.521 3.711 -9.580 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.390 2.942 -10.894 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.839 4.485 -9.573 1.00 0.00 C ATOM 0 H LEU B 6 3.207 7.148 -9.355 1.00 0.00 H new ATOM 0 HA LEU B 6 2.714 5.149 -11.520 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.440 5.244 -8.510 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.412 4.145 -9.408 1.00 0.00 H new ATOM 0 HG LEU B 6 3.506 3.010 -8.745 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.221 2.243 -10.991 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.450 2.391 -10.901 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.406 3.643 -11.729 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.671 3.787 -9.669 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.854 5.185 -10.408 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.933 5.035 -8.637 1.00 0.00 H new ATOM 419 N CYS B 7 0.028 5.306 -11.244 1.00 0.00 N ATOM 420 CA CYS B 7 -1.387 5.733 -11.471 1.00 0.00 C ATOM 421 C CYS B 7 -2.141 4.621 -12.224 1.00 0.00 C ATOM 422 O CYS B 7 -2.483 3.605 -11.649 1.00 0.00 O ATOM 423 CB CYS B 7 -1.433 7.048 -12.269 1.00 0.00 C ATOM 424 SG CYS B 7 -1.721 8.445 -11.146 1.00 0.00 S ATOM 0 H CYS B 7 0.210 4.316 -11.411 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.867 5.905 -10.508 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.495 7.190 -12.806 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.225 7.002 -13.016 1.00 0.00 H new ATOM 429 N GLY B 8 -2.408 4.791 -13.497 1.00 0.00 N ATOM 430 CA GLY B 8 -3.149 3.736 -14.252 1.00 0.00 C ATOM 431 C GLY B 8 -2.257 2.517 -14.471 1.00 0.00 C ATOM 432 O GLY B 8 -1.656 2.003 -13.549 1.00 0.00 O ATOM 0 H GLY B 8 -2.145 5.612 -14.042 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.044 3.446 -13.702 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.479 4.131 -15.213 1.00 0.00 H new ATOM 436 N SER B 9 -2.170 2.050 -15.690 1.00 0.00 N ATOM 437 CA SER B 9 -1.320 0.861 -15.979 1.00 0.00 C ATOM 438 C SER B 9 -0.012 0.976 -15.199 1.00 0.00 C ATOM 439 O SER B 9 0.601 -0.010 -14.843 1.00 0.00 O ATOM 440 CB SER B 9 -1.017 0.802 -17.477 1.00 0.00 C ATOM 441 OG SER B 9 -2.215 0.513 -18.186 1.00 0.00 O ATOM 0 H SER B 9 -2.653 2.443 -16.498 1.00 0.00 H new ATOM 0 HA SER B 9 -1.846 -0.046 -15.681 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.601 1.752 -17.814 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.268 0.037 -17.679 1.00 0.00 H new ATOM 0 HG SER B 9 -2.026 0.476 -19.147 1.00 0.00 H new ATOM 447 N ASP B 10 0.418 2.177 -14.928 1.00 0.00 N ATOM 448 CA ASP B 10 1.681 2.359 -14.167 1.00 0.00 C ATOM 449 C ASP B 10 1.543 1.712 -12.788 1.00 0.00 C ATOM 450 O ASP B 10 2.394 0.955 -12.364 1.00 0.00 O ATOM 451 CB ASP B 10 1.972 3.853 -14.007 1.00 0.00 C ATOM 452 CG ASP B 10 2.457 4.424 -15.342 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.440 3.919 -15.858 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.836 5.356 -15.826 1.00 0.00 O ATOM 0 H ASP B 10 -0.052 3.040 -15.202 1.00 0.00 H new ATOM 0 HA ASP B 10 2.502 1.888 -14.708 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.074 4.376 -13.680 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.728 4.007 -13.237 1.00 0.00 H new ATOM 459 N LEU B 11 0.483 2.002 -12.076 1.00 0.00 N ATOM 460 CA LEU B 11 0.320 1.393 -10.724 1.00 0.00 C ATOM 461 C LEU B 11 -0.066 -0.079 -10.876 1.00 0.00 C ATOM 462 O LEU B 11 0.259 -0.909 -10.046 1.00 0.00 O ATOM 463 CB LEU B 11 -0.779 2.143 -9.949 1.00 0.00 C ATOM 464 CG LEU B 11 -0.559 2.101 -8.416 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.680 1.290 -7.770 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.787 1.464 -8.041 1.00 0.00 C ATOM 0 H LEU B 11 -0.268 2.627 -12.369 1.00 0.00 H new ATOM 0 HA LEU B 11 1.258 1.467 -10.174 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.808 3.181 -10.280 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.749 1.705 -10.186 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.559 3.130 -8.055 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.530 1.257 -6.691 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.640 1.758 -7.989 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.671 0.275 -8.168 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.897 1.457 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.823 0.441 -8.416 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.599 2.041 -8.484 1.00 0.00 H new ATOM 478 N VAL B 12 -0.749 -0.413 -11.937 1.00 0.00 N ATOM 479 CA VAL B 12 -1.147 -1.829 -12.146 1.00 0.00 C ATOM 480 C VAL B 12 0.083 -2.619 -12.598 1.00 0.00 C ATOM 481 O VAL B 12 0.424 -3.636 -12.027 1.00 0.00 O ATOM 482 CB VAL B 12 -2.253 -1.883 -13.208 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.253 -3.243 -13.916 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.608 -1.670 -12.530 1.00 0.00 C ATOM 0 H VAL B 12 -1.047 0.235 -12.666 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.529 -2.266 -11.224 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.072 -1.102 -13.946 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.044 -3.263 -14.666 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.290 -3.401 -14.401 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.426 -4.033 -13.186 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.399 -1.707 -13.279 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.772 -2.453 -11.790 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.620 -0.698 -12.038 1.00 0.00 H new ATOM 494 N GLU B 13 0.762 -2.153 -13.610 1.00 0.00 N ATOM 495 CA GLU B 13 1.976 -2.876 -14.074 1.00 0.00 C ATOM 496 C GLU B 13 2.863 -3.157 -12.862 1.00 0.00 C ATOM 497 O GLU B 13 3.507 -4.183 -12.773 1.00 0.00 O ATOM 498 CB GLU B 13 2.737 -2.014 -15.083 1.00 0.00 C ATOM 499 CG GLU B 13 2.110 -2.175 -16.469 1.00 0.00 C ATOM 500 CD GLU B 13 3.156 -1.871 -17.541 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.044 -1.080 -17.267 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.052 -2.433 -18.619 1.00 0.00 O ATOM 0 H GLU B 13 0.529 -1.308 -14.132 1.00 0.00 H new ATOM 0 HA GLU B 13 1.693 -3.812 -14.556 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.708 -0.968 -14.778 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.786 -2.309 -15.111 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.731 -3.190 -16.593 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.259 -1.502 -16.575 1.00 0.00 H new ATOM 509 N ALA B 14 2.886 -2.255 -11.917 1.00 0.00 N ATOM 510 CA ALA B 14 3.714 -2.472 -10.700 1.00 0.00 C ATOM 511 C ALA B 14 3.223 -3.734 -9.993 1.00 0.00 C ATOM 512 O ALA B 14 3.947 -4.700 -9.851 1.00 0.00 O ATOM 513 CB ALA B 14 3.576 -1.270 -9.762 1.00 0.00 C ATOM 0 H ALA B 14 2.366 -1.378 -11.937 1.00 0.00 H new ATOM 0 HA ALA B 14 4.762 -2.585 -10.979 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.183 -1.432 -8.872 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.914 -0.369 -10.273 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.532 -1.152 -9.472 1.00 0.00 H new ATOM 519 N LEU B 15 1.991 -3.743 -9.558 1.00 0.00 N ATOM 520 CA LEU B 15 1.457 -4.956 -8.877 1.00 0.00 C ATOM 521 C LEU B 15 1.698 -6.170 -9.774 1.00 0.00 C ATOM 522 O LEU B 15 2.196 -7.191 -9.341 1.00 0.00 O ATOM 523 CB LEU B 15 -0.048 -4.794 -8.641 1.00 0.00 C ATOM 524 CG LEU B 15 -0.288 -3.753 -7.548 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.702 -3.187 -7.687 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.139 -4.412 -6.176 1.00 0.00 C ATOM 0 H LEU B 15 1.335 -2.967 -9.645 1.00 0.00 H new ATOM 0 HA LEU B 15 1.959 -5.091 -7.919 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.540 -4.487 -9.564 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.485 -5.749 -8.350 1.00 0.00 H new ATOM 0 HG LEU B 15 0.440 -2.947 -7.647 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.875 -2.444 -6.908 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.812 -2.719 -8.665 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.428 -3.994 -7.587 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.310 -3.670 -5.396 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.868 -5.217 -6.078 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.867 -4.819 -6.075 1.00 0.00 H new ATOM 538 N TYR B 16 1.348 -6.063 -11.026 1.00 0.00 N ATOM 539 CA TYR B 16 1.552 -7.202 -11.962 1.00 0.00 C ATOM 540 C TYR B 16 3.040 -7.561 -12.010 1.00 0.00 C ATOM 541 O TYR B 16 3.407 -8.685 -12.289 1.00 0.00 O ATOM 542 CB TYR B 16 1.076 -6.800 -13.360 1.00 0.00 C ATOM 543 CG TYR B 16 0.260 -7.926 -13.960 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.611 -9.261 -13.710 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.849 -7.636 -14.770 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.144 -10.302 -14.269 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.602 -8.679 -15.327 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.249 -10.010 -15.077 1.00 0.00 C ATOM 549 OH TYR B 16 -1.992 -11.035 -15.627 1.00 0.00 O ATOM 0 H TYR B 16 0.928 -5.232 -11.442 1.00 0.00 H new ATOM 0 HA TYR B 16 0.982 -8.065 -11.618 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.476 -5.892 -13.304 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.932 -6.578 -13.997 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.463 -9.487 -13.087 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.122 -6.609 -14.964 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.127 -11.329 -14.076 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.456 -8.455 -15.950 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.724 -10.659 -16.160 1.00 0.00 H new ATOM 559 N LEU B 17 3.900 -6.616 -11.738 1.00 0.00 N ATOM 560 CA LEU B 17 5.362 -6.907 -11.767 1.00 0.00 C ATOM 561 C LEU B 17 5.860 -7.153 -10.344 1.00 0.00 C ATOM 562 O LEU B 17 6.944 -7.662 -10.133 1.00 0.00 O ATOM 563 CB LEU B 17 6.109 -5.714 -12.368 1.00 0.00 C ATOM 564 CG LEU B 17 6.515 -6.035 -13.806 1.00 0.00 C ATOM 565 CD1 LEU B 17 6.953 -4.751 -14.512 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.679 -7.030 -13.797 1.00 0.00 C ATOM 0 H LEU B 17 3.653 -5.656 -11.497 1.00 0.00 H new ATOM 0 HA LEU B 17 5.543 -7.793 -12.375 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.475 -4.827 -12.348 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.993 -5.488 -11.772 1.00 0.00 H new ATOM 0 HG LEU B 17 5.666 -6.470 -14.334 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.243 -4.980 -15.538 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.127 -4.040 -14.518 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.802 -4.317 -13.984 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.969 -7.260 -14.822 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.527 -6.593 -13.269 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.371 -7.946 -13.293 1.00 0.00 H new ATOM 578 N VAL B 18 5.078 -6.796 -9.366 1.00 0.00 N ATOM 579 CA VAL B 18 5.501 -7.005 -7.955 1.00 0.00 C ATOM 580 C VAL B 18 4.879 -8.291 -7.418 1.00 0.00 C ATOM 581 O VAL B 18 5.552 -9.143 -6.873 1.00 0.00 O ATOM 582 CB VAL B 18 5.016 -5.829 -7.110 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.416 -6.054 -5.655 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.652 -4.540 -7.625 1.00 0.00 C ATOM 0 H VAL B 18 4.160 -6.367 -9.484 1.00 0.00 H new ATOM 0 HA VAL B 18 6.588 -7.078 -7.909 1.00 0.00 H new ATOM 0 HB VAL B 18 3.931 -5.749 -7.179 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.071 -5.216 -5.049 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.962 -6.976 -5.291 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.501 -6.131 -5.584 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.307 -3.699 -7.024 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.737 -4.616 -7.555 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.366 -4.384 -8.665 1.00 0.00 H new ATOM 594 N CYS B 19 3.592 -8.428 -7.559 1.00 0.00 N ATOM 595 CA CYS B 19 2.909 -9.648 -7.047 1.00 0.00 C ATOM 596 C CYS B 19 3.266 -10.853 -7.920 1.00 0.00 C ATOM 597 O CYS B 19 3.889 -11.795 -7.469 1.00 0.00 O ATOM 598 CB CYS B 19 1.396 -9.427 -7.074 1.00 0.00 C ATOM 599 SG CYS B 19 1.027 -7.737 -6.538 1.00 0.00 S ATOM 0 H CYS B 19 2.981 -7.746 -8.008 1.00 0.00 H new ATOM 0 HA CYS B 19 3.235 -9.841 -6.025 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.011 -9.594 -8.080 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.901 -10.144 -6.420 1.00 0.00 H new ATOM 604 N GLY B 20 2.875 -10.838 -9.164 1.00 0.00 N ATOM 605 CA GLY B 20 3.191 -11.989 -10.058 1.00 0.00 C ATOM 606 C GLY B 20 2.306 -13.180 -9.681 1.00 0.00 C ATOM 607 O GLY B 20 1.160 -13.261 -10.072 1.00 0.00 O ATOM 0 H GLY B 20 2.351 -10.080 -9.601 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.024 -11.712 -11.099 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.243 -12.259 -9.965 1.00 0.00 H new ATOM 611 N GLU B 21 2.830 -14.101 -8.919 1.00 0.00 N ATOM 612 CA GLU B 21 2.018 -15.283 -8.511 1.00 0.00 C ATOM 613 C GLU B 21 0.868 -14.819 -7.618 1.00 0.00 C ATOM 614 O GLU B 21 -0.273 -15.190 -7.809 1.00 0.00 O ATOM 615 CB GLU B 21 2.897 -16.257 -7.725 1.00 0.00 C ATOM 616 CG GLU B 21 3.956 -16.857 -8.650 1.00 0.00 C ATOM 617 CD GLU B 21 4.423 -18.200 -8.087 1.00 0.00 C ATOM 618 OE1 GLU B 21 4.926 -18.213 -6.975 1.00 0.00 O ATOM 619 OE2 GLU B 21 4.271 -19.195 -8.776 1.00 0.00 O ATOM 0 H GLU B 21 3.785 -14.086 -8.561 1.00 0.00 H new ATOM 0 HA GLU B 21 1.623 -15.778 -9.398 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.377 -15.740 -6.894 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.284 -17.050 -7.296 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.545 -16.993 -9.650 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.802 -16.176 -8.742 1.00 0.00 H new ATOM 626 N ARG B 22 1.171 -14.013 -6.637 1.00 0.00 N ATOM 627 CA ARG B 22 0.118 -13.511 -5.708 1.00 0.00 C ATOM 628 C ARG B 22 -1.163 -13.194 -6.483 1.00 0.00 C ATOM 629 O ARG B 22 -2.257 -13.323 -5.971 1.00 0.00 O ATOM 630 CB ARG B 22 0.621 -12.242 -5.022 1.00 0.00 C ATOM 631 CG ARG B 22 1.121 -12.586 -3.619 1.00 0.00 C ATOM 632 CD ARG B 22 2.582 -13.033 -3.689 1.00 0.00 C ATOM 633 NE ARG B 22 3.452 -11.988 -3.080 1.00 0.00 N ATOM 634 CZ ARG B 22 4.353 -12.323 -2.196 1.00 0.00 C ATOM 635 NH1 ARG B 22 5.418 -12.981 -2.566 1.00 0.00 N ATOM 636 NH2 ARG B 22 4.189 -11.998 -0.943 1.00 0.00 N ATOM 0 H ARG B 22 2.113 -13.677 -6.437 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.099 -14.278 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.425 -11.794 -5.606 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.180 -11.505 -4.964 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.027 -11.719 -2.966 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.508 -13.378 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.709 -13.979 -3.163 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.872 -13.203 -4.726 1.00 0.00 H new ATOM 0 HE ARG B 22 3.344 -11.011 -3.353 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.547 -13.234 -3.546 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.122 -13.242 -1.875 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.357 -11.483 -0.654 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.892 -12.259 -0.252 1.00 0.00 H new ATOM 650 N GLY B 23 -1.039 -12.775 -7.711 1.00 0.00 N ATOM 651 CA GLY B 23 -2.254 -12.444 -8.512 1.00 0.00 C ATOM 652 C GLY B 23 -2.568 -10.957 -8.356 1.00 0.00 C ATOM 653 O GLY B 23 -2.872 -10.269 -9.308 1.00 0.00 O ATOM 0 H GLY B 23 -0.151 -12.647 -8.196 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.089 -12.685 -9.562 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.100 -13.044 -8.177 1.00 0.00 H new ATOM 657 N PHE B 24 -2.484 -10.463 -7.155 1.00 0.00 N ATOM 658 CA PHE B 24 -2.760 -9.018 -6.904 1.00 0.00 C ATOM 659 C PHE B 24 -4.180 -8.660 -7.363 1.00 0.00 C ATOM 660 O PHE B 24 -4.538 -8.839 -8.510 1.00 0.00 O ATOM 661 CB PHE B 24 -1.705 -8.163 -7.641 1.00 0.00 C ATOM 662 CG PHE B 24 -2.254 -7.597 -8.946 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.195 -6.551 -8.922 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.820 -8.109 -10.178 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.694 -6.027 -10.121 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.322 -7.584 -11.376 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.259 -6.543 -11.347 1.00 0.00 C ATOM 0 H PHE B 24 -2.234 -11.002 -6.326 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.695 -8.813 -5.836 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.383 -7.345 -6.996 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.824 -8.770 -7.849 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.533 -6.152 -7.977 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.097 -8.910 -10.203 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.415 -5.224 -10.100 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.986 -7.982 -12.322 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.646 -6.139 -12.271 1.00 0.00 H new ATOM 677 N PHE B 25 -4.980 -8.139 -6.473 1.00 0.00 N ATOM 678 CA PHE B 25 -6.369 -7.747 -6.849 1.00 0.00 C ATOM 679 C PHE B 25 -6.587 -6.285 -6.453 1.00 0.00 C ATOM 680 O PHE B 25 -6.636 -5.950 -5.286 1.00 0.00 O ATOM 681 CB PHE B 25 -7.397 -8.631 -6.125 1.00 0.00 C ATOM 682 CG PHE B 25 -6.741 -9.372 -4.981 1.00 0.00 C ATOM 683 CD1 PHE B 25 -6.172 -10.633 -5.198 1.00 0.00 C ATOM 684 CD2 PHE B 25 -6.702 -8.796 -3.704 1.00 0.00 C ATOM 685 CE1 PHE B 25 -5.565 -11.320 -4.139 1.00 0.00 C ATOM 686 CE2 PHE B 25 -6.095 -9.482 -2.644 1.00 0.00 C ATOM 687 CZ PHE B 25 -5.526 -10.744 -2.862 1.00 0.00 C ATOM 0 H PHE B 25 -4.731 -7.967 -5.499 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.500 -7.875 -7.923 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.214 -8.016 -5.748 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.832 -9.343 -6.826 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.201 -11.076 -6.182 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.140 -7.823 -3.537 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.127 -12.293 -4.306 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.066 -9.039 -1.660 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.057 -11.273 -2.045 1.00 0.00 H new ATOM 697 N TYR B 26 -6.702 -5.413 -7.419 1.00 0.00 N ATOM 698 CA TYR B 26 -6.901 -3.967 -7.107 1.00 0.00 C ATOM 699 C TYR B 26 -7.870 -3.810 -5.933 1.00 0.00 C ATOM 700 O TYR B 26 -9.062 -4.004 -6.068 1.00 0.00 O ATOM 701 CB TYR B 26 -7.472 -3.255 -8.336 1.00 0.00 C ATOM 702 CG TYR B 26 -6.535 -2.149 -8.755 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.149 -2.355 -8.708 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.047 -0.919 -9.187 1.00 0.00 C ATOM 705 CE1 TYR B 26 -4.277 -1.330 -9.095 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.174 0.106 -9.574 1.00 0.00 C ATOM 707 CZ TYR B 26 -4.789 -0.099 -9.527 1.00 0.00 C ATOM 708 OH TYR B 26 -3.929 0.911 -9.908 1.00 0.00 O ATOM 0 H TYR B 26 -6.667 -5.640 -8.413 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.941 -3.526 -6.838 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.603 -3.965 -9.153 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.456 -2.846 -8.108 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.754 -3.303 -8.374 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.115 -0.761 -9.222 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.209 -1.488 -9.061 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.569 1.054 -9.909 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.447 1.697 -10.181 1.00 0.00 H new