USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 : amide:sc= 0.804 K(o=0.8,f=-0.048) USER MOD Single : A 8 THR OG1 : rot 154:sc= 1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0368 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.764 K(o=0.76,f=-5.6!) 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 : B 3 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.48 K(o=0.48,f=-1.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.315 7.052 -6.416 1.00 0.00 N ATOM 30 CA VAL A 3 -2.036 7.472 -7.808 1.00 0.00 C ATOM 31 C VAL A 3 -1.127 8.709 -7.837 1.00 0.00 C ATOM 32 O VAL A 3 -0.222 8.771 -8.667 1.00 0.00 O ATOM 33 CB VAL A 3 -3.317 7.691 -8.639 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.014 8.095 -10.094 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.189 6.424 -8.669 1.00 0.00 C ATOM 0 HA VAL A 3 -1.506 6.647 -8.283 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.850 8.505 -8.147 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.950 8.237 -10.635 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.446 9.025 -10.103 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.432 7.310 -10.576 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.084 6.612 -9.263 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.624 5.604 -9.113 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.478 6.157 -7.652 1.00 0.00 H new ATOM 45 N GLU A 4 -1.281 9.644 -6.891 1.00 0.00 N ATOM 46 CA GLU A 4 -0.346 10.769 -6.739 1.00 0.00 C ATOM 47 C GLU A 4 0.997 10.299 -6.163 1.00 0.00 C ATOM 48 O GLU A 4 2.054 10.689 -6.669 1.00 0.00 O ATOM 49 CB GLU A 4 -0.950 11.863 -5.843 1.00 0.00 C ATOM 50 CG GLU A 4 -2.161 12.570 -6.469 1.00 0.00 C ATOM 51 CD GLU A 4 -1.826 13.295 -7.781 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.838 14.066 -7.823 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.571 13.114 -8.773 1.00 0.00 O ATOM 0 H GLU A 4 -2.046 9.644 -6.217 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.168 11.186 -7.730 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.250 11.419 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.182 12.604 -5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.945 11.836 -6.657 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.562 13.290 -5.756 1.00 0.00 H new ATOM 60 N GLN A 5 0.982 9.427 -5.145 1.00 0.00 N ATOM 61 CA GLN A 5 2.205 8.936 -4.507 1.00 0.00 C ATOM 62 C GLN A 5 3.084 8.139 -5.479 1.00 0.00 C ATOM 63 O GLN A 5 4.302 8.239 -5.410 1.00 0.00 O ATOM 64 CB GLN A 5 1.833 8.103 -3.270 1.00 0.00 C ATOM 65 CG GLN A 5 3.041 7.637 -2.434 1.00 0.00 C ATOM 66 CD GLN A 5 3.865 8.796 -1.868 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.393 9.594 -1.068 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.117 8.948 -2.253 1.00 0.00 N ATOM 0 H GLN A 5 0.125 9.046 -4.745 1.00 0.00 H new ATOM 0 HA GLN A 5 2.801 9.794 -4.194 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.172 8.692 -2.635 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.269 7.228 -3.592 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.687 7.015 -1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.684 7.011 -3.053 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.529 8.294 -2.919 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.674 9.720 -1.885 1.00 0.00 H new ATOM 77 N CYS A 6 2.490 7.367 -6.391 1.00 0.00 N ATOM 78 CA CYS A 6 3.232 6.571 -7.371 1.00 0.00 C ATOM 79 C CYS A 6 3.618 7.329 -8.648 1.00 0.00 C ATOM 80 O CYS A 6 4.625 6.984 -9.267 1.00 0.00 O ATOM 81 CB CYS A 6 2.392 5.346 -7.727 1.00 0.00 C ATOM 82 SG CYS A 6 2.270 4.077 -6.440 1.00 0.00 S ATOM 0 H CYS A 6 1.477 7.276 -6.471 1.00 0.00 H new ATOM 0 HA CYS A 6 4.178 6.294 -6.906 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.385 5.679 -7.980 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.811 4.889 -8.624 1.00 0.00 H new ATOM 87 N CYS A 7 2.827 8.321 -9.067 1.00 0.00 N ATOM 88 CA CYS A 7 2.978 8.959 -10.386 1.00 0.00 C ATOM 89 C CYS A 7 3.561 10.380 -10.319 1.00 0.00 C ATOM 90 O CYS A 7 4.432 10.720 -11.127 1.00 0.00 O ATOM 91 CB CYS A 7 1.629 8.950 -11.112 1.00 0.00 C ATOM 92 SG CYS A 7 1.708 9.374 -12.870 1.00 0.00 S ATOM 0 H CYS A 7 2.066 8.706 -8.507 1.00 0.00 H new ATOM 0 HA CYS A 7 3.706 8.374 -10.947 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.185 7.960 -11.011 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.960 9.651 -10.614 1.00 0.00 H new ATOM 97 N THR A 8 3.119 11.197 -9.349 1.00 0.00 N ATOM 98 CA THR A 8 3.628 12.558 -9.091 1.00 0.00 C ATOM 99 C THR A 8 4.870 12.481 -8.209 1.00 0.00 C ATOM 100 O THR A 8 5.887 13.088 -8.523 1.00 0.00 O ATOM 101 CB THR A 8 2.537 13.430 -8.450 1.00 0.00 C ATOM 102 OG1 THR A 8 1.394 13.403 -9.272 1.00 0.00 O ATOM 103 CG2 THR A 8 2.977 14.888 -8.311 1.00 0.00 C ATOM 0 H THR A 8 2.378 10.924 -8.704 1.00 0.00 H new ATOM 0 HA THR A 8 3.905 13.025 -10.036 1.00 0.00 H new ATOM 0 HB THR A 8 2.334 13.030 -7.457 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.597 13.577 -8.729 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.175 15.468 -7.853 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.867 14.941 -7.684 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.203 15.295 -9.296 1.00 0.00 H new ATOM 111 N SER A 9 4.807 11.688 -7.145 1.00 0.00 N ATOM 112 CA SER A 9 5.969 11.267 -6.345 1.00 0.00 C ATOM 113 C SER A 9 6.476 9.869 -6.782 1.00 0.00 C ATOM 114 O SER A 9 6.164 9.403 -7.881 1.00 0.00 O ATOM 115 CB SER A 9 5.604 11.324 -4.845 1.00 0.00 C ATOM 116 OG SER A 9 5.143 12.610 -4.441 1.00 0.00 O ATOM 0 H SER A 9 3.927 11.306 -6.800 1.00 0.00 H new ATOM 0 HA SER A 9 6.797 11.954 -6.518 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.833 10.583 -4.634 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.477 11.053 -4.252 1.00 0.00 H new ATOM 0 HG SER A 9 4.924 12.594 -3.486 1.00 0.00 H new ATOM 122 N ILE A 10 7.281 9.191 -5.951 1.00 0.00 N ATOM 123 CA ILE A 10 7.700 7.784 -6.121 1.00 0.00 C ATOM 124 C ILE A 10 7.060 6.903 -5.028 1.00 0.00 C ATOM 125 O ILE A 10 6.846 7.373 -3.906 1.00 0.00 O ATOM 126 CB ILE A 10 9.250 7.714 -6.132 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.722 6.412 -6.809 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.865 7.902 -4.730 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.238 6.309 -7.010 1.00 0.00 C ATOM 0 H ILE A 10 7.674 9.618 -5.112 1.00 0.00 H new ATOM 0 HA ILE A 10 7.349 7.391 -7.075 1.00 0.00 H new ATOM 0 HB ILE A 10 9.615 8.554 -6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.390 5.565 -6.208 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.234 6.325 -7.780 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.951 7.844 -4.798 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.578 8.876 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.501 7.119 -4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.478 5.361 -7.492 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.579 7.132 -7.638 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.738 6.360 -6.043 1.00 0.00 H new ATOM 141 N CYS A 11 6.762 5.631 -5.325 1.00 0.00 N ATOM 142 CA CYS A 11 6.151 4.695 -4.364 1.00 0.00 C ATOM 143 C CYS A 11 6.801 3.305 -4.364 1.00 0.00 C ATOM 144 O CYS A 11 7.510 2.936 -5.298 1.00 0.00 O ATOM 145 CB CYS A 11 4.646 4.576 -4.635 1.00 0.00 C ATOM 146 SG CYS A 11 4.213 3.594 -6.093 1.00 0.00 S ATOM 0 H CYS A 11 6.937 5.218 -6.241 1.00 0.00 H new ATOM 0 HA CYS A 11 6.322 5.112 -3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.168 4.134 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.232 5.577 -4.753 1.00 0.00 H new ATOM 151 N SER A 12 6.556 2.524 -3.315 1.00 0.00 N ATOM 152 CA SER A 12 7.042 1.144 -3.174 1.00 0.00 C ATOM 153 C SER A 12 5.953 0.107 -3.447 1.00 0.00 C ATOM 154 O SER A 12 4.761 0.340 -3.228 1.00 0.00 O ATOM 155 CB SER A 12 7.616 0.926 -1.773 1.00 0.00 C ATOM 156 OG SER A 12 8.146 -0.382 -1.619 1.00 0.00 O ATOM 0 H SER A 12 6.001 2.836 -2.518 1.00 0.00 H new ATOM 0 HA SER A 12 7.822 1.006 -3.923 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.399 1.660 -1.582 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.836 1.092 -1.030 1.00 0.00 H new ATOM 0 HG SER A 12 8.505 -0.485 -0.713 1.00 0.00 H new ATOM 162 N LEU A 13 6.383 -1.098 -3.818 1.00 0.00 N ATOM 163 CA LEU A 13 5.522 -2.279 -3.920 1.00 0.00 C ATOM 164 C LEU A 13 4.871 -2.624 -2.569 1.00 0.00 C ATOM 165 O LEU A 13 3.737 -3.093 -2.514 1.00 0.00 O ATOM 166 CB LEU A 13 6.363 -3.462 -4.426 1.00 0.00 C ATOM 167 CG LEU A 13 7.029 -3.269 -5.808 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.743 -4.567 -6.211 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.048 -2.854 -6.913 1.00 0.00 C ATOM 0 H LEU A 13 7.356 -1.286 -4.061 1.00 0.00 H new ATOM 0 HA LEU A 13 4.715 -2.066 -4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.143 -3.669 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.725 -4.345 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 13 7.738 -2.448 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.214 -4.436 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.504 -4.809 -5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.018 -5.379 -6.265 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.587 -2.737 -7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.282 -3.621 -7.027 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.577 -1.908 -6.645 1.00 0.00 H new ATOM 181 N TYR A 14 5.554 -2.308 -1.472 1.00 0.00 N ATOM 182 CA TYR A 14 5.012 -2.403 -0.113 1.00 0.00 C ATOM 183 C TYR A 14 3.844 -1.430 0.147 1.00 0.00 C ATOM 184 O TYR A 14 2.964 -1.718 0.958 1.00 0.00 O ATOM 185 CB TYR A 14 6.170 -2.157 0.860 1.00 0.00 C ATOM 186 CG TYR A 14 5.818 -2.338 2.324 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.717 -3.633 2.866 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.594 -1.213 3.145 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.394 -3.811 4.224 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.277 -1.384 4.507 1.00 0.00 C ATOM 191 CZ TYR A 14 5.176 -2.685 5.052 1.00 0.00 C ATOM 192 OH TYR A 14 4.869 -2.863 6.367 1.00 0.00 O ATOM 0 H TYR A 14 6.517 -1.972 -1.499 1.00 0.00 H new ATOM 0 HA TYR A 14 4.585 -3.396 0.030 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.986 -2.835 0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.541 -1.143 0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.888 -4.494 2.237 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.666 -0.219 2.729 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.313 -4.807 4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.111 -0.521 5.135 1.00 0.00 H new ATOM 0 HH TYR A 14 4.751 -1.990 6.797 1.00 0.00 H new ATOM 202 N GLN A 15 3.800 -0.296 -0.562 1.00 0.00 N ATOM 203 CA GLN A 15 2.704 0.678 -0.488 1.00 0.00 C ATOM 204 C GLN A 15 1.564 0.288 -1.434 1.00 0.00 C ATOM 205 O GLN A 15 0.401 0.469 -1.078 1.00 0.00 O ATOM 206 CB GLN A 15 3.224 2.089 -0.810 1.00 0.00 C ATOM 207 CG GLN A 15 4.224 2.604 0.243 1.00 0.00 C ATOM 208 CD GLN A 15 4.814 3.948 -0.170 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.432 4.073 -1.219 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.642 5.003 0.599 1.00 0.00 N ATOM 0 H GLN A 15 4.536 -0.025 -1.214 1.00 0.00 H new ATOM 0 HA GLN A 15 2.310 0.679 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.704 2.081 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.381 2.778 -0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.723 2.704 1.206 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.025 1.877 0.374 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.129 4.916 1.477 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.021 5.907 0.317 1.00 0.00 H new ATOM 219 N LEU A 16 1.869 -0.327 -2.586 1.00 0.00 N ATOM 220 CA LEU A 16 0.867 -1.018 -3.407 1.00 0.00 C ATOM 221 C LEU A 16 0.138 -2.093 -2.586 1.00 0.00 C ATOM 222 O LEU A 16 -1.090 -2.121 -2.582 1.00 0.00 O ATOM 223 CB LEU A 16 1.515 -1.632 -4.668 1.00 0.00 C ATOM 224 CG LEU A 16 1.629 -0.666 -5.861 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.656 0.455 -5.679 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.000 -1.451 -7.122 1.00 0.00 C ATOM 0 H LEU A 16 2.812 -0.359 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 16 0.131 -0.283 -3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.511 -1.991 -4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.932 -2.501 -4.974 1.00 0.00 H new ATOM 0 HG LEU A 16 0.652 -0.190 -5.943 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.668 1.086 -6.568 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.388 1.057 -4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.645 0.022 -5.529 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.081 -0.766 -7.966 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.955 -1.953 -6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.229 -2.193 -7.329 1.00 0.00 H new ATOM 238 N GLU A 17 0.871 -2.933 -1.846 1.00 0.00 N ATOM 239 CA GLU A 17 0.278 -3.963 -0.987 1.00 0.00 C ATOM 240 C GLU A 17 -0.519 -3.370 0.197 1.00 0.00 C ATOM 241 O GLU A 17 -1.529 -3.943 0.604 1.00 0.00 O ATOM 242 CB GLU A 17 1.367 -4.938 -0.505 1.00 0.00 C ATOM 243 CG GLU A 17 0.742 -6.217 0.077 1.00 0.00 C ATOM 244 CD GLU A 17 1.773 -7.321 0.352 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.850 -7.039 0.924 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.477 -8.495 0.024 1.00 0.00 O ATOM 0 H GLU A 17 1.891 -2.917 -1.826 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.447 -4.513 -1.587 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.024 -5.195 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.985 -4.454 0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.225 -5.972 1.005 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.010 -6.595 -0.616 1.00 0.00 H new ATOM 253 N ASN A 18 -0.131 -2.201 0.723 1.00 0.00 N ATOM 254 CA ASN A 18 -0.895 -1.493 1.761 1.00 0.00 C ATOM 255 C ASN A 18 -2.286 -1.025 1.271 1.00 0.00 C ATOM 256 O ASN A 18 -3.225 -0.918 2.063 1.00 0.00 O ATOM 257 CB ASN A 18 -0.055 -0.317 2.280 1.00 0.00 C ATOM 258 CG ASN A 18 -0.711 0.388 3.466 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.708 -0.108 4.588 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.297 1.557 3.255 1.00 0.00 N ATOM 0 H ASN A 18 0.722 -1.718 0.441 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.094 -2.190 2.575 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.930 -0.680 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.098 0.400 1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.748 2.048 4.027 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.297 1.966 2.321 1.00 0.00 H new ATOM 267 N TYR A 19 -2.438 -0.788 -0.038 1.00 0.00 N ATOM 268 CA TYR A 19 -3.716 -0.503 -0.708 1.00 0.00 C ATOM 269 C TYR A 19 -4.511 -1.770 -1.116 1.00 0.00 C ATOM 270 O TYR A 19 -5.535 -1.667 -1.790 1.00 0.00 O ATOM 271 CB TYR A 19 -3.447 0.444 -1.896 1.00 0.00 C ATOM 272 CG TYR A 19 -3.560 1.911 -1.522 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.494 2.572 -0.880 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.756 2.610 -1.780 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.614 3.927 -0.507 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.890 3.956 -1.394 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.816 4.624 -0.763 1.00 0.00 C ATOM 278 OH TYR A 19 -3.941 5.935 -0.410 1.00 0.00 O ATOM 0 H TYR A 19 -1.648 -0.789 -0.683 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.374 -0.011 0.008 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.449 0.251 -2.289 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.153 0.223 -2.697 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.579 2.038 -0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.574 2.110 -2.277 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.788 4.431 -0.026 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.816 4.480 -1.580 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.832 6.258 -0.660 1.00 0.00 H new ATOM 288 N CYS A 20 -4.079 -2.966 -0.697 1.00 0.00 N ATOM 289 CA CYS A 20 -4.773 -4.244 -0.922 1.00 0.00 C ATOM 290 C CYS A 20 -5.329 -4.874 0.369 1.00 0.00 C ATOM 291 O CYS A 20 -5.022 -4.432 1.481 1.00 0.00 O ATOM 292 CB CYS A 20 -3.806 -5.198 -1.629 1.00 0.00 C ATOM 293 SG CYS A 20 -3.286 -4.580 -3.247 1.00 0.00 S ATOM 0 H CYS A 20 -3.209 -3.076 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.646 -4.052 -1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.927 -5.351 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.283 -6.170 -1.751 1.00 0.00 H new ATOM 352 N ASN B 3 11.217 0.495 -4.969 1.00 0.00 N ATOM 353 CA ASN B 3 10.413 1.671 -5.328 1.00 0.00 C ATOM 354 C ASN B 3 10.556 2.087 -6.806 1.00 0.00 C ATOM 355 O ASN B 3 11.601 1.902 -7.434 1.00 0.00 O ATOM 356 CB ASN B 3 10.701 2.829 -4.351 1.00 0.00 C ATOM 357 CG ASN B 3 12.131 3.377 -4.360 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.077 2.770 -4.847 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.337 4.549 -3.787 1.00 0.00 N ATOM 0 HA ASN B 3 9.364 1.392 -5.226 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.018 3.648 -4.578 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.469 2.492 -3.341 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.278 4.942 -3.753 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.555 5.062 -3.379 1.00 0.00 H new ATOM 366 N GLN B 4 9.470 2.622 -7.367 1.00 0.00 N ATOM 367 CA GLN B 4 9.310 2.946 -8.788 1.00 0.00 C ATOM 368 C GLN B 4 8.346 4.127 -8.977 1.00 0.00 C ATOM 369 O GLN B 4 7.495 4.395 -8.126 1.00 0.00 O ATOM 370 CB GLN B 4 8.743 1.727 -9.552 1.00 0.00 C ATOM 371 CG GLN B 4 9.677 0.507 -9.633 1.00 0.00 C ATOM 372 CD GLN B 4 9.068 -0.618 -10.471 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.536 -1.595 -9.957 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.102 -0.531 -11.787 1.00 0.00 N ATOM 0 H GLN B 4 8.640 2.852 -6.820 1.00 0.00 H new ATOM 0 HA GLN B 4 10.292 3.213 -9.179 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.813 1.420 -9.074 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.492 2.039 -10.566 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.631 0.807 -10.066 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.884 0.140 -8.628 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.540 0.274 -12.234 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.690 -1.269 -12.358 1.00 0.00 H new ATOM 383 N HIS B 5 8.429 4.804 -10.125 1.00 0.00 N ATOM 384 CA HIS B 5 7.337 5.642 -10.620 1.00 0.00 C ATOM 385 C HIS B 5 6.376 4.772 -11.452 1.00 0.00 C ATOM 386 O HIS B 5 6.801 4.066 -12.374 1.00 0.00 O ATOM 387 CB HIS B 5 7.877 6.814 -11.455 1.00 0.00 C ATOM 388 CG HIS B 5 8.679 7.817 -10.664 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.185 8.750 -9.778 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.029 8.027 -10.754 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.209 9.501 -9.347 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.362 9.099 -9.912 1.00 0.00 N ATOM 0 H HIS B 5 9.248 4.787 -10.732 1.00 0.00 H new ATOM 0 HA HIS B 5 6.799 6.068 -9.774 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.500 6.418 -12.257 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.039 7.326 -11.927 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.209 8.852 -9.498 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.718 7.465 -11.367 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.120 10.316 -8.644 1.00 0.00 H new ATOM 400 N LEU B 6 5.083 4.824 -11.128 1.00 0.00 N ATOM 401 CA LEU B 6 4.024 3.987 -11.691 1.00 0.00 C ATOM 402 C LEU B 6 2.768 4.851 -11.895 1.00 0.00 C ATOM 403 O LEU B 6 2.359 5.577 -10.991 1.00 0.00 O ATOM 404 CB LEU B 6 3.741 2.809 -10.730 1.00 0.00 C ATOM 405 CG LEU B 6 4.885 1.791 -10.517 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.520 0.844 -9.366 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.159 0.969 -11.785 1.00 0.00 C ATOM 0 H LEU B 6 4.730 5.482 -10.433 1.00 0.00 H new ATOM 0 HA LEU B 6 4.328 3.577 -12.654 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.468 3.221 -9.759 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.871 2.269 -11.102 1.00 0.00 H new ATOM 0 HG LEU B 6 5.789 2.350 -10.276 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.326 0.126 -9.216 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.373 1.421 -8.453 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.601 0.311 -9.611 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.969 0.265 -11.594 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.260 0.420 -12.064 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.443 1.638 -12.598 1.00 0.00 H new ATOM 419 N CYS B 7 2.155 4.781 -13.079 1.00 0.00 N ATOM 420 CA CYS B 7 1.042 5.643 -13.490 1.00 0.00 C ATOM 421 C CYS B 7 -0.046 4.847 -14.229 1.00 0.00 C ATOM 422 O CYS B 7 0.249 3.909 -14.976 1.00 0.00 O ATOM 423 CB CYS B 7 1.583 6.738 -14.426 1.00 0.00 C ATOM 424 SG CYS B 7 2.809 7.892 -13.739 1.00 0.00 S ATOM 0 H CYS B 7 2.425 4.108 -13.796 1.00 0.00 H new ATOM 0 HA CYS B 7 0.597 6.079 -12.596 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.028 6.251 -15.294 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.736 7.321 -14.787 1.00 0.00 H new ATOM 429 N GLY B 8 -1.307 5.250 -14.049 1.00 0.00 N ATOM 430 CA GLY B 8 -2.449 4.842 -14.881 1.00 0.00 C ATOM 431 C GLY B 8 -2.643 3.328 -14.981 1.00 0.00 C ATOM 432 O GLY B 8 -2.612 2.606 -13.983 1.00 0.00 O ATOM 0 H GLY B 8 -1.572 5.888 -13.299 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.357 5.287 -14.475 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.316 5.247 -15.884 1.00 0.00 H new ATOM 436 N SER B 9 -2.819 2.833 -16.207 1.00 0.00 N ATOM 437 CA SER B 9 -3.030 1.410 -16.501 1.00 0.00 C ATOM 438 C SER B 9 -1.865 0.534 -16.017 1.00 0.00 C ATOM 439 O SER B 9 -2.088 -0.581 -15.554 1.00 0.00 O ATOM 440 CB SER B 9 -3.227 1.214 -18.012 1.00 0.00 C ATOM 441 OG SER B 9 -4.281 2.032 -18.500 1.00 0.00 O ATOM 0 H SER B 9 -2.819 3.419 -17.042 1.00 0.00 H new ATOM 0 HA SER B 9 -3.923 1.097 -15.961 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.303 1.455 -18.537 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.448 0.167 -18.220 1.00 0.00 H new ATOM 0 HG SER B 9 -4.385 1.890 -19.464 1.00 0.00 H new ATOM 447 N HIS B 10 -0.627 1.036 -16.040 1.00 0.00 N ATOM 448 CA HIS B 10 0.539 0.311 -15.528 1.00 0.00 C ATOM 449 C HIS B 10 0.609 0.303 -13.988 1.00 0.00 C ATOM 450 O HIS B 10 1.110 -0.664 -13.411 1.00 0.00 O ATOM 451 CB HIS B 10 1.813 0.875 -16.165 1.00 0.00 C ATOM 452 CG HIS B 10 1.938 0.520 -17.629 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.911 -0.747 -18.175 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.094 1.399 -18.669 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.047 -0.631 -19.505 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.167 0.663 -19.859 1.00 0.00 N ATOM 0 H HIS B 10 -0.405 1.958 -16.415 1.00 0.00 H new ATOM 0 HA HIS B 10 0.440 -0.736 -15.813 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.820 1.960 -16.056 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.682 0.495 -15.628 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.806 -1.620 -17.658 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.151 2.474 -18.586 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.059 -1.461 -20.196 1.00 0.00 H new ATOM 464 N LEU B 11 0.056 1.315 -13.305 1.00 0.00 N ATOM 465 CA LEU B 11 -0.166 1.259 -11.852 1.00 0.00 C ATOM 466 C LEU B 11 -1.282 0.260 -11.514 1.00 0.00 C ATOM 467 O LEU B 11 -1.077 -0.595 -10.660 1.00 0.00 O ATOM 468 CB LEU B 11 -0.427 2.681 -11.311 1.00 0.00 C ATOM 469 CG LEU B 11 -0.709 2.759 -9.795 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.418 2.175 -8.928 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.933 4.222 -9.406 1.00 0.00 C ATOM 0 H LEU B 11 -0.248 2.187 -13.738 1.00 0.00 H new ATOM 0 HA LEU B 11 0.728 0.888 -11.351 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.438 3.304 -11.537 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.276 3.107 -11.846 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.595 2.153 -9.606 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.150 2.264 -7.875 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.562 1.124 -9.178 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.342 2.722 -9.115 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.133 4.288 -8.337 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.042 4.803 -9.645 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.784 4.619 -9.959 1.00 0.00 H new ATOM 483 N VAL B 12 -2.419 0.303 -12.218 1.00 0.00 N ATOM 484 CA VAL B 12 -3.518 -0.683 -12.058 1.00 0.00 C ATOM 485 C VAL B 12 -3.016 -2.126 -12.271 1.00 0.00 C ATOM 486 O VAL B 12 -3.343 -3.022 -11.492 1.00 0.00 O ATOM 487 CB VAL B 12 -4.702 -0.378 -13.011 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.783 -1.471 -12.998 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.381 0.950 -12.642 1.00 0.00 C ATOM 0 H VAL B 12 -2.613 1.019 -12.918 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.877 -0.594 -11.033 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.262 -0.328 -14.007 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.584 -1.199 -13.685 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.345 -2.420 -13.309 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.187 -1.571 -11.991 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.208 1.139 -13.327 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.761 0.893 -11.622 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.657 1.761 -12.715 1.00 0.00 H new ATOM 499 N GLU B 13 -2.183 -2.337 -13.294 1.00 0.00 N ATOM 500 CA GLU B 13 -1.485 -3.596 -13.577 1.00 0.00 C ATOM 501 C GLU B 13 -0.562 -4.000 -12.418 1.00 0.00 C ATOM 502 O GLU B 13 -0.636 -5.129 -11.938 1.00 0.00 O ATOM 503 CB GLU B 13 -0.697 -3.397 -14.880 1.00 0.00 C ATOM 504 CG GLU B 13 0.148 -4.588 -15.341 1.00 0.00 C ATOM 505 CD GLU B 13 0.781 -4.315 -16.718 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.440 -3.260 -16.893 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.621 -5.155 -17.634 1.00 0.00 O ATOM 0 H GLU B 13 -1.968 -1.608 -13.974 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.202 -4.410 -13.688 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.402 -3.148 -15.673 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.040 -2.536 -14.756 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.931 -4.788 -14.610 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.474 -5.481 -15.393 1.00 0.00 H new ATOM 514 N ALA B 14 0.273 -3.077 -11.925 1.00 0.00 N ATOM 515 CA ALA B 14 1.190 -3.330 -10.812 1.00 0.00 C ATOM 516 C ALA B 14 0.455 -3.710 -9.511 1.00 0.00 C ATOM 517 O ALA B 14 0.866 -4.673 -8.860 1.00 0.00 O ATOM 518 CB ALA B 14 2.107 -2.114 -10.640 1.00 0.00 C ATOM 0 H ALA B 14 0.330 -2.127 -12.292 1.00 0.00 H new ATOM 0 HA ALA B 14 1.801 -4.201 -11.049 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.795 -2.291 -9.813 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.675 -1.954 -11.557 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.504 -1.231 -10.428 1.00 0.00 H new ATOM 524 N LEU B 15 -0.648 -3.032 -9.154 1.00 0.00 N ATOM 525 CA LEU B 15 -1.505 -3.418 -8.022 1.00 0.00 C ATOM 526 C LEU B 15 -1.924 -4.888 -8.140 1.00 0.00 C ATOM 527 O LEU B 15 -1.655 -5.687 -7.244 1.00 0.00 O ATOM 528 CB LEU B 15 -2.765 -2.525 -7.950 1.00 0.00 C ATOM 529 CG LEU B 15 -2.747 -1.260 -7.065 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.303 -1.553 -5.626 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.905 -0.127 -7.658 1.00 0.00 C ATOM 0 H LEU B 15 -0.971 -2.198 -9.644 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.927 -3.282 -7.108 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.001 -2.210 -8.966 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.590 -3.150 -7.610 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.783 -0.922 -7.037 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.309 -0.629 -5.048 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.989 -2.269 -5.172 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.296 -1.970 -5.634 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.932 0.734 -6.990 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.875 -0.463 -7.776 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.308 0.155 -8.630 1.00 0.00 H new ATOM 543 N TYR B 16 -2.527 -5.264 -9.269 1.00 0.00 N ATOM 544 CA TYR B 16 -2.953 -6.642 -9.520 1.00 0.00 C ATOM 545 C TYR B 16 -1.792 -7.658 -9.497 1.00 0.00 C ATOM 546 O TYR B 16 -1.967 -8.771 -9.005 1.00 0.00 O ATOM 547 CB TYR B 16 -3.721 -6.705 -10.848 1.00 0.00 C ATOM 548 CG TYR B 16 -4.285 -8.082 -11.141 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.342 -8.583 -10.356 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.722 -8.884 -12.154 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.830 -9.885 -10.575 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.211 -10.184 -12.379 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.270 -10.691 -11.591 1.00 0.00 C ATOM 554 OH TYR B 16 -5.746 -11.950 -11.801 1.00 0.00 O ATOM 0 H TYR B 16 -2.734 -4.623 -10.035 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.609 -6.934 -8.700 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.536 -5.982 -10.825 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.056 -6.410 -11.660 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.779 -7.967 -9.584 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.914 -8.500 -12.759 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.634 -10.269 -9.965 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.776 -10.796 -13.155 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.252 -12.368 -12.537 1.00 0.00 H new ATOM 564 N LEU B 17 -0.596 -7.283 -9.963 1.00 0.00 N ATOM 565 CA LEU B 17 0.597 -8.145 -9.942 1.00 0.00 C ATOM 566 C LEU B 17 1.226 -8.288 -8.547 1.00 0.00 C ATOM 567 O LEU B 17 1.720 -9.364 -8.218 1.00 0.00 O ATOM 568 CB LEU B 17 1.630 -7.624 -10.956 1.00 0.00 C ATOM 569 CG LEU B 17 1.249 -7.827 -12.438 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.282 -7.114 -13.321 1.00 0.00 C ATOM 571 CD2 LEU B 17 1.185 -9.312 -12.830 1.00 0.00 C ATOM 0 H LEU B 17 -0.424 -6.364 -10.370 1.00 0.00 H new ATOM 0 HA LEU B 17 0.271 -9.146 -10.224 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.786 -6.560 -10.779 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.582 -8.121 -10.770 1.00 0.00 H new ATOM 0 HG LEU B 17 0.254 -7.408 -12.585 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.021 -7.252 -14.370 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.289 -6.050 -13.086 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.271 -7.533 -13.135 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.913 -9.399 -13.882 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.159 -9.774 -12.667 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.437 -9.818 -12.219 1.00 0.00 H new ATOM 583 N VAL B 18 1.180 -7.243 -7.720 1.00 0.00 N ATOM 584 CA VAL B 18 1.641 -7.284 -6.317 1.00 0.00 C ATOM 585 C VAL B 18 0.683 -8.114 -5.454 1.00 0.00 C ATOM 586 O VAL B 18 1.127 -8.906 -4.620 1.00 0.00 O ATOM 587 CB VAL B 18 1.805 -5.856 -5.738 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.010 -5.820 -4.213 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.023 -5.159 -6.368 1.00 0.00 C ATOM 0 H VAL B 18 0.819 -6.331 -8.001 1.00 0.00 H new ATOM 0 HA VAL B 18 2.619 -7.764 -6.301 1.00 0.00 H new ATOM 0 HB VAL B 18 0.870 -5.348 -5.975 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.117 -4.786 -3.885 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.149 -6.271 -3.719 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.910 -6.378 -3.954 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.125 -4.157 -5.951 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.923 -5.735 -6.153 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.885 -5.091 -7.447 1.00 0.00 H new ATOM 599 N CYS B 19 -0.629 -7.936 -5.644 1.00 0.00 N ATOM 600 CA CYS B 19 -1.645 -8.422 -4.702 1.00 0.00 C ATOM 601 C CYS B 19 -2.372 -9.699 -5.143 1.00 0.00 C ATOM 602 O CYS B 19 -2.859 -10.446 -4.292 1.00 0.00 O ATOM 603 CB CYS B 19 -2.626 -7.278 -4.429 1.00 0.00 C ATOM 604 SG CYS B 19 -1.780 -5.827 -3.753 1.00 0.00 S ATOM 0 H CYS B 19 -1.017 -7.452 -6.454 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.131 -8.721 -3.788 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.136 -7.006 -5.353 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.392 -7.613 -3.729 1.00 0.00 H new ATOM 609 N GLY B 20 -2.431 -9.976 -6.448 1.00 0.00 N ATOM 610 CA GLY B 20 -3.118 -11.142 -7.010 1.00 0.00 C ATOM 611 C GLY B 20 -4.632 -11.098 -6.769 1.00 0.00 C ATOM 612 O GLY B 20 -5.263 -10.040 -6.835 1.00 0.00 O ATOM 0 H GLY B 20 -1.995 -9.386 -7.156 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.924 -11.193 -8.081 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.708 -12.050 -6.568 1.00 0.00 H new ATOM 616 N GLU B 21 -5.206 -12.263 -6.464 1.00 0.00 N ATOM 617 CA GLU B 21 -6.638 -12.476 -6.224 1.00 0.00 C ATOM 618 C GLU B 21 -7.186 -11.749 -4.974 1.00 0.00 C ATOM 619 O GLU B 21 -8.405 -11.654 -4.812 1.00 0.00 O ATOM 620 CB GLU B 21 -6.931 -13.986 -6.122 1.00 0.00 C ATOM 621 CG GLU B 21 -6.646 -14.802 -7.400 1.00 0.00 C ATOM 622 CD GLU B 21 -5.165 -15.132 -7.677 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.289 -14.875 -6.819 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.869 -15.671 -8.769 1.00 0.00 O ATOM 0 H GLU B 21 -4.664 -13.122 -6.373 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.156 -12.039 -7.078 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.338 -14.400 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.979 -14.118 -5.853 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -7.201 -15.738 -7.340 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -7.041 -14.251 -8.254 1.00 0.00 H new ATOM 631 N ARG B 22 -6.320 -11.210 -4.100 1.00 0.00 N ATOM 632 CA ARG B 22 -6.717 -10.453 -2.903 1.00 0.00 C ATOM 633 C ARG B 22 -7.511 -9.170 -3.227 1.00 0.00 C ATOM 634 O ARG B 22 -8.338 -8.743 -2.420 1.00 0.00 O ATOM 635 CB ARG B 22 -5.470 -10.087 -2.077 1.00 0.00 C ATOM 636 CG ARG B 22 -4.796 -11.324 -1.457 1.00 0.00 C ATOM 637 CD ARG B 22 -3.590 -10.948 -0.587 1.00 0.00 C ATOM 638 NE ARG B 22 -2.405 -10.616 -1.395 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.287 -10.057 -0.941 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.171 -9.574 0.273 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.219 -9.960 -1.696 1.00 0.00 N ATOM 0 H ARG B 22 -5.309 -11.290 -4.208 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.380 -11.103 -2.332 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.755 -9.567 -2.714 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.753 -9.394 -1.284 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.523 -11.868 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.474 -11.997 -2.251 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.849 -10.096 0.042 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.353 -11.777 0.080 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.445 -10.834 -2.391 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.961 -9.618 0.917 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.291 -9.155 0.573 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.236 -10.317 -2.651 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.628 -9.527 -1.328 1.00 0.00 H new ATOM 655 N GLY B 23 -7.275 -8.558 -4.398 1.00 0.00 N ATOM 656 CA GLY B 23 -7.922 -7.310 -4.832 1.00 0.00 C ATOM 657 C GLY B 23 -7.273 -6.060 -4.228 1.00 0.00 C ATOM 658 O GLY B 23 -6.529 -6.131 -3.245 1.00 0.00 O ATOM 0 H GLY B 23 -6.615 -8.925 -5.084 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.881 -7.245 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.975 -7.337 -4.553 1.00 0.00 H new ATOM 662 N PHE B 24 -7.551 -4.908 -4.840 1.00 0.00 N ATOM 663 CA PHE B 24 -6.882 -3.632 -4.581 1.00 0.00 C ATOM 664 C PHE B 24 -7.825 -2.418 -4.660 1.00 0.00 C ATOM 665 O PHE B 24 -8.875 -2.454 -5.303 1.00 0.00 O ATOM 666 CB PHE B 24 -5.732 -3.469 -5.590 1.00 0.00 C ATOM 667 CG PHE B 24 -6.146 -3.427 -7.049 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.227 -4.620 -7.794 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.428 -2.196 -7.676 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.618 -4.586 -9.145 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.811 -2.164 -9.029 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.910 -3.360 -9.761 1.00 0.00 C ATOM 0 H PHE B 24 -8.274 -4.835 -5.555 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.509 -3.659 -3.557 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.194 -2.550 -5.356 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.031 -4.293 -5.452 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.988 -5.564 -7.326 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.350 -1.276 -7.116 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.693 -5.504 -9.708 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.029 -1.220 -9.506 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.211 -3.335 -10.798 1.00 0.00 H new ATOM 682 N PHE B 25 -7.393 -1.335 -4.019 1.00 0.00 N ATOM 683 CA PHE B 25 -7.967 0.007 -4.092 1.00 0.00 C ATOM 684 C PHE B 25 -7.046 0.949 -4.890 1.00 0.00 C ATOM 685 O PHE B 25 -5.851 0.690 -5.048 1.00 0.00 O ATOM 686 CB PHE B 25 -8.201 0.510 -2.659 1.00 0.00 C ATOM 687 CG PHE B 25 -9.259 -0.277 -1.902 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.619 -0.126 -2.238 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.892 -1.166 -0.873 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.601 -0.859 -1.548 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.873 -1.900 -0.186 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.229 -1.746 -0.524 1.00 0.00 C ATOM 0 H PHE B 25 -6.585 -1.372 -3.398 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.920 -0.016 -4.620 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.262 0.462 -2.108 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.497 1.559 -2.695 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.908 0.553 -3.026 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.851 -1.284 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.643 -0.740 -1.806 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.586 -2.582 0.601 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.984 -2.309 0.003 1.00 0.00 H new