USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 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 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -69:sc= 1.15 USER MOD Single : A 9 SER OG : rot 180:sc= 0.225 USER MOD Single : A 12 SER OG : rot 159:sc= 2.16 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.17) USER MOD Single : A 18 ASN : amide:sc= 0.155 X(o=0.15,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0188 X(o=-0.019,f=-0.055) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : B 5 HIS : no HE2:sc= 0.755 K(o=0.75,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.441 7.457 -6.688 1.00 0.00 N ATOM 30 CA VAL A 3 -2.547 7.892 -8.100 1.00 0.00 C ATOM 31 C VAL A 3 -1.811 9.218 -8.338 1.00 0.00 C ATOM 32 O VAL A 3 -1.240 9.406 -9.410 1.00 0.00 O ATOM 33 CB VAL A 3 -4.015 8.011 -8.561 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.164 8.521 -10.006 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.748 6.663 -8.477 1.00 0.00 C ATOM 0 HA VAL A 3 -2.068 7.117 -8.698 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.455 8.738 -7.878 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.221 8.580 -10.264 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.714 9.510 -10.091 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.662 7.834 -10.688 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.778 6.788 -8.810 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.246 5.936 -9.115 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.740 6.308 -7.446 1.00 0.00 H new ATOM 45 N GLU A 4 -1.771 10.112 -7.343 1.00 0.00 N ATOM 46 CA GLU A 4 -0.904 11.288 -7.363 1.00 0.00 C ATOM 47 C GLU A 4 0.503 10.920 -6.869 1.00 0.00 C ATOM 48 O GLU A 4 1.486 11.189 -7.560 1.00 0.00 O ATOM 49 CB GLU A 4 -1.532 12.412 -6.516 1.00 0.00 C ATOM 50 CG GLU A 4 -0.679 13.691 -6.534 1.00 0.00 C ATOM 51 CD GLU A 4 -1.365 14.829 -5.770 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.459 14.753 -4.521 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.804 15.809 -6.413 1.00 0.00 O ATOM 0 H GLU A 4 -2.342 10.037 -6.501 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.806 11.652 -8.386 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.530 12.636 -6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.650 12.069 -5.488 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.295 13.487 -6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.501 13.998 -7.565 1.00 0.00 H new ATOM 60 N GLN A 5 0.618 10.314 -5.682 1.00 0.00 N ATOM 61 CA GLN A 5 1.888 10.190 -4.963 1.00 0.00 C ATOM 62 C GLN A 5 2.918 9.321 -5.697 1.00 0.00 C ATOM 63 O GLN A 5 4.083 9.706 -5.745 1.00 0.00 O ATOM 64 CB GLN A 5 1.613 9.670 -3.541 1.00 0.00 C ATOM 65 CG GLN A 5 2.859 9.708 -2.638 1.00 0.00 C ATOM 66 CD GLN A 5 2.540 9.246 -1.214 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.759 8.102 -0.834 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.005 10.106 -0.368 1.00 0.00 N ATOM 0 H GLN A 5 -0.172 9.894 -5.192 1.00 0.00 H new ATOM 0 HA GLN A 5 2.341 11.180 -4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.823 10.269 -3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.244 8.646 -3.599 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.635 9.071 -3.062 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.258 10.722 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.815 11.063 -0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.781 9.814 0.583 1.00 0.00 H new ATOM 77 N CYS A 6 2.529 8.188 -6.299 1.00 0.00 N ATOM 78 CA CYS A 6 3.479 7.320 -7.022 1.00 0.00 C ATOM 79 C CYS A 6 3.709 7.752 -8.481 1.00 0.00 C ATOM 80 O CYS A 6 4.614 7.263 -9.160 1.00 0.00 O ATOM 81 CB CYS A 6 2.993 5.875 -6.934 1.00 0.00 C ATOM 82 SG CYS A 6 4.325 4.669 -7.157 1.00 0.00 S ATOM 0 H CYS A 6 1.567 7.849 -6.302 1.00 0.00 H new ATOM 0 HA CYS A 6 4.453 7.413 -6.542 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.522 5.714 -5.964 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.227 5.708 -7.692 1.00 0.00 H new ATOM 87 N CYS A 7 2.887 8.688 -8.961 1.00 0.00 N ATOM 88 CA CYS A 7 2.989 9.289 -10.294 1.00 0.00 C ATOM 89 C CYS A 7 3.885 10.546 -10.292 1.00 0.00 C ATOM 90 O CYS A 7 4.614 10.780 -11.261 1.00 0.00 O ATOM 91 CB CYS A 7 1.561 9.606 -10.753 1.00 0.00 C ATOM 92 SG CYS A 7 1.351 10.069 -12.493 1.00 0.00 S ATOM 0 H CYS A 7 2.109 9.060 -8.417 1.00 0.00 H new ATOM 0 HA CYS A 7 3.466 8.596 -10.987 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.938 8.734 -10.555 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.177 10.418 -10.136 1.00 0.00 H new ATOM 97 N THR A 8 3.864 11.327 -9.198 1.00 0.00 N ATOM 98 CA THR A 8 4.656 12.557 -8.991 1.00 0.00 C ATOM 99 C THR A 8 5.944 12.299 -8.214 1.00 0.00 C ATOM 100 O THR A 8 7.006 12.763 -8.626 1.00 0.00 O ATOM 101 CB THR A 8 3.832 13.642 -8.286 1.00 0.00 C ATOM 102 OG1 THR A 8 3.297 13.167 -7.069 1.00 0.00 O ATOM 103 CG2 THR A 8 2.683 14.127 -9.170 1.00 0.00 C ATOM 0 H THR A 8 3.270 11.111 -8.398 1.00 0.00 H new ATOM 0 HA THR A 8 4.931 12.910 -9.985 1.00 0.00 H new ATOM 0 HB THR A 8 4.510 14.472 -8.085 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.612 12.492 -7.254 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.118 14.895 -8.643 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.085 14.542 -10.094 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.026 13.290 -9.404 1.00 0.00 H new ATOM 111 N SER A 9 5.873 11.530 -7.129 1.00 0.00 N ATOM 112 CA SER A 9 7.021 10.948 -6.431 1.00 0.00 C ATOM 113 C SER A 9 7.129 9.441 -6.755 1.00 0.00 C ATOM 114 O SER A 9 6.593 8.974 -7.761 1.00 0.00 O ATOM 115 CB SER A 9 6.897 11.240 -4.922 1.00 0.00 C ATOM 116 OG SER A 9 8.120 10.981 -4.244 1.00 0.00 O ATOM 0 H SER A 9 4.983 11.285 -6.695 1.00 0.00 H new ATOM 0 HA SER A 9 7.951 11.403 -6.773 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.609 12.281 -4.773 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.104 10.626 -4.494 1.00 0.00 H new ATOM 0 HG SER A 9 8.013 11.176 -3.290 1.00 0.00 H new ATOM 122 N ILE A 10 7.849 8.665 -5.944 1.00 0.00 N ATOM 123 CA ILE A 10 8.098 7.221 -6.130 1.00 0.00 C ATOM 124 C ILE A 10 7.418 6.387 -5.021 1.00 0.00 C ATOM 125 O ILE A 10 7.215 6.884 -3.909 1.00 0.00 O ATOM 126 CB ILE A 10 9.634 7.005 -6.220 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.964 5.726 -7.015 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.309 7.038 -4.835 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.463 5.471 -7.219 1.00 0.00 C ATOM 0 H ILE A 10 8.296 9.033 -5.104 1.00 0.00 H new ATOM 0 HA ILE A 10 7.649 6.868 -7.058 1.00 0.00 H new ATOM 0 HB ILE A 10 10.056 7.844 -6.773 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.530 4.870 -6.498 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.483 5.786 -7.991 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.382 6.882 -4.949 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.131 8.006 -4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.893 6.249 -4.209 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.602 4.551 -7.787 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.903 6.305 -7.766 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.951 5.375 -6.249 1.00 0.00 H new ATOM 141 N CYS A 11 7.084 5.120 -5.286 1.00 0.00 N ATOM 142 CA CYS A 11 6.561 4.188 -4.270 1.00 0.00 C ATOM 143 C CYS A 11 7.093 2.756 -4.433 1.00 0.00 C ATOM 144 O CYS A 11 7.637 2.392 -5.477 1.00 0.00 O ATOM 145 CB CYS A 11 5.023 4.220 -4.227 1.00 0.00 C ATOM 146 SG CYS A 11 4.128 3.400 -5.580 1.00 0.00 S ATOM 0 H CYS A 11 7.168 4.706 -6.214 1.00 0.00 H new ATOM 0 HA CYS A 11 6.935 4.538 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.703 3.766 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.709 5.263 -4.200 1.00 0.00 H new ATOM 151 N SER A 12 6.973 1.951 -3.379 1.00 0.00 N ATOM 152 CA SER A 12 7.454 0.565 -3.307 1.00 0.00 C ATOM 153 C SER A 12 6.327 -0.469 -3.412 1.00 0.00 C ATOM 154 O SER A 12 5.146 -0.157 -3.228 1.00 0.00 O ATOM 155 CB SER A 12 8.190 0.359 -1.976 1.00 0.00 C ATOM 156 OG SER A 12 7.276 0.404 -0.897 1.00 0.00 O ATOM 0 H SER A 12 6.521 2.254 -2.516 1.00 0.00 H new ATOM 0 HA SER A 12 8.117 0.412 -4.159 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.707 -0.600 -1.983 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.950 1.130 -1.850 1.00 0.00 H new ATOM 0 HG SER A 12 7.664 -0.051 -0.121 1.00 0.00 H new ATOM 162 N LEU A 13 6.689 -1.737 -3.626 1.00 0.00 N ATOM 163 CA LEU A 13 5.749 -2.861 -3.634 1.00 0.00 C ATOM 164 C LEU A 13 5.088 -3.065 -2.260 1.00 0.00 C ATOM 165 O LEU A 13 3.892 -3.333 -2.191 1.00 0.00 O ATOM 166 CB LEU A 13 6.488 -4.129 -4.098 1.00 0.00 C ATOM 167 CG LEU A 13 7.173 -4.053 -5.481 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.757 -5.427 -5.826 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.249 -3.588 -6.614 1.00 0.00 C ATOM 0 H LEU A 13 7.655 -2.015 -3.801 1.00 0.00 H new ATOM 0 HA LEU A 13 4.941 -2.640 -4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.245 -4.376 -3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.776 -4.954 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 13 7.954 -3.297 -5.400 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.242 -5.382 -6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.488 -5.712 -5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.956 -6.166 -5.853 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.806 -3.562 -7.550 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.413 -4.280 -6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.871 -2.591 -6.389 1.00 0.00 H new ATOM 181 N TYR A 14 5.825 -2.883 -1.160 1.00 0.00 N ATOM 182 CA TYR A 14 5.250 -2.952 0.190 1.00 0.00 C ATOM 183 C TYR A 14 4.293 -1.796 0.501 1.00 0.00 C ATOM 184 O TYR A 14 3.295 -1.985 1.200 1.00 0.00 O ATOM 185 CB TYR A 14 6.364 -3.060 1.238 1.00 0.00 C ATOM 186 CG TYR A 14 7.182 -1.821 1.573 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.697 -0.886 2.509 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.465 -1.652 1.022 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.486 0.219 2.883 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.265 -0.554 1.396 1.00 0.00 C ATOM 191 CZ TYR A 14 8.775 0.389 2.329 1.00 0.00 C ATOM 192 OH TYR A 14 9.546 1.451 2.689 1.00 0.00 O ATOM 0 H TYR A 14 6.826 -2.686 -1.177 1.00 0.00 H new ATOM 0 HA TYR A 14 4.640 -3.855 0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.912 -3.417 2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.057 -3.832 0.904 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.716 -1.017 2.941 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.840 -2.369 0.307 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.106 0.937 3.594 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.250 -0.433 0.971 1.00 0.00 H new ATOM 0 HH TYR A 14 10.401 1.411 2.213 1.00 0.00 H new ATOM 202 N GLN A 15 4.561 -0.619 -0.064 1.00 0.00 N ATOM 203 CA GLN A 15 3.634 0.515 0.022 1.00 0.00 C ATOM 204 C GLN A 15 2.371 0.287 -0.821 1.00 0.00 C ATOM 205 O GLN A 15 1.286 0.667 -0.386 1.00 0.00 O ATOM 206 CB GLN A 15 4.319 1.836 -0.367 1.00 0.00 C ATOM 207 CG GLN A 15 5.261 2.380 0.718 1.00 0.00 C ATOM 208 CD GLN A 15 4.515 2.849 1.971 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.381 2.131 2.956 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.979 4.052 1.980 1.00 0.00 N ATOM 0 H GLN A 15 5.414 -0.423 -0.588 1.00 0.00 H new ATOM 0 HA GLN A 15 3.325 0.591 1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.885 1.686 -1.286 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.555 2.583 -0.582 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.975 1.604 0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.836 3.212 0.310 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.081 4.662 1.169 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.462 4.374 2.798 1.00 0.00 H new ATOM 219 N LEU A 16 2.471 -0.379 -1.980 1.00 0.00 N ATOM 220 CA LEU A 16 1.300 -0.815 -2.759 1.00 0.00 C ATOM 221 C LEU A 16 0.488 -1.901 -2.031 1.00 0.00 C ATOM 222 O LEU A 16 -0.741 -1.878 -2.089 1.00 0.00 O ATOM 223 CB LEU A 16 1.759 -1.314 -4.143 1.00 0.00 C ATOM 224 CG LEU A 16 2.305 -0.227 -5.084 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.817 -0.901 -6.361 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.262 0.840 -5.448 1.00 0.00 C ATOM 0 H LEU A 16 3.364 -0.631 -2.405 1.00 0.00 H new ATOM 0 HA LEU A 16 0.639 0.043 -2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.531 -2.070 -4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.918 -1.806 -4.631 1.00 0.00 H new ATOM 0 HG LEU A 16 3.107 0.291 -4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.208 -0.144 -7.040 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.609 -1.606 -6.108 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.998 -1.434 -6.844 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.712 1.576 -6.114 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.417 0.367 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.916 1.335 -4.541 1.00 0.00 H new ATOM 238 N GLU A 17 1.149 -2.823 -1.322 1.00 0.00 N ATOM 239 CA GLU A 17 0.491 -3.923 -0.607 1.00 0.00 C ATOM 240 C GLU A 17 -0.455 -3.444 0.514 1.00 0.00 C ATOM 241 O GLU A 17 -1.442 -4.111 0.827 1.00 0.00 O ATOM 242 CB GLU A 17 1.545 -4.913 -0.083 1.00 0.00 C ATOM 243 CG GLU A 17 0.890 -6.198 0.447 1.00 0.00 C ATOM 244 CD GLU A 17 1.889 -7.335 0.694 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.008 -7.090 1.204 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.520 -8.501 0.418 1.00 0.00 O ATOM 0 H GLU A 17 2.165 -2.827 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.151 -4.436 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.243 -5.161 -0.883 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.125 -4.443 0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.369 -5.974 1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.138 -6.534 -0.267 1.00 0.00 H new ATOM 253 N ASN A 18 -0.218 -2.251 1.075 1.00 0.00 N ATOM 254 CA ASN A 18 -1.123 -1.588 2.023 1.00 0.00 C ATOM 255 C ASN A 18 -2.568 -1.438 1.489 1.00 0.00 C ATOM 256 O ASN A 18 -3.523 -1.414 2.267 1.00 0.00 O ATOM 257 CB ASN A 18 -0.524 -0.211 2.355 1.00 0.00 C ATOM 258 CG ASN A 18 -1.377 0.584 3.340 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.411 0.298 4.531 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.093 1.592 2.872 1.00 0.00 N ATOM 0 H ASN A 18 0.624 -1.710 0.879 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.206 -2.210 2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.474 -0.345 2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.411 0.362 1.435 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.679 2.138 3.504 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.059 1.824 1.879 1.00 0.00 H new ATOM 267 N TYR A 19 -2.737 -1.344 0.164 1.00 0.00 N ATOM 268 CA TYR A 19 -4.007 -1.104 -0.522 1.00 0.00 C ATOM 269 C TYR A 19 -4.702 -2.386 -1.035 1.00 0.00 C ATOM 270 O TYR A 19 -5.760 -2.301 -1.664 1.00 0.00 O ATOM 271 CB TYR A 19 -3.741 -0.109 -1.656 1.00 0.00 C ATOM 272 CG TYR A 19 -3.293 1.250 -1.148 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.250 2.194 -0.729 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.924 1.535 -1.002 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.843 3.412 -0.152 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.508 2.754 -0.433 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.467 3.698 -0.003 1.00 0.00 C ATOM 278 OH TYR A 19 -2.062 4.865 0.567 1.00 0.00 O ATOM 0 H TYR A 19 -1.956 -1.438 -0.485 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.714 -0.693 0.199 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.977 -0.515 -2.319 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.647 0.010 -2.250 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.302 1.983 -0.851 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.188 0.815 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.582 4.128 0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.455 2.967 -0.325 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.083 4.895 0.590 1.00 0.00 H new ATOM 288 N CYS A 20 -4.141 -3.572 -0.769 1.00 0.00 N ATOM 289 CA CYS A 20 -4.772 -4.856 -1.097 1.00 0.00 C ATOM 290 C CYS A 20 -6.010 -5.171 -0.229 1.00 0.00 C ATOM 291 O CYS A 20 -6.155 -4.657 0.886 1.00 0.00 O ATOM 292 CB CYS A 20 -3.747 -5.995 -1.001 1.00 0.00 C ATOM 293 SG CYS A 20 -2.289 -5.840 -2.066 1.00 0.00 S ATOM 0 H CYS A 20 -3.231 -3.668 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.130 -4.770 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.411 -6.069 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.250 -6.932 -1.241 1.00 0.00 H new ATOM 352 N ASN B 3 11.375 -0.086 -5.783 1.00 0.00 N ATOM 353 CA ASN B 3 10.575 1.134 -5.955 1.00 0.00 C ATOM 354 C ASN B 3 10.524 1.576 -7.426 1.00 0.00 C ATOM 355 O ASN B 3 11.507 1.451 -8.156 1.00 0.00 O ATOM 356 CB ASN B 3 11.151 2.271 -5.092 1.00 0.00 C ATOM 357 CG ASN B 3 10.956 2.101 -3.584 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.239 1.064 -3.000 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.475 3.131 -2.911 1.00 0.00 N ATOM 0 HA ASN B 3 9.558 0.909 -5.634 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.218 2.358 -5.298 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.690 3.209 -5.399 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.339 3.063 -1.902 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.240 3.995 -3.400 1.00 0.00 H new ATOM 366 N GLN B 4 9.379 2.126 -7.849 1.00 0.00 N ATOM 367 CA GLN B 4 9.117 2.567 -9.222 1.00 0.00 C ATOM 368 C GLN B 4 8.205 3.807 -9.227 1.00 0.00 C ATOM 369 O GLN B 4 7.464 4.053 -8.272 1.00 0.00 O ATOM 370 CB GLN B 4 8.455 1.423 -10.027 1.00 0.00 C ATOM 371 CG GLN B 4 9.381 0.209 -10.246 1.00 0.00 C ATOM 372 CD GLN B 4 8.790 -0.870 -11.159 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.587 -1.003 -11.346 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.615 -1.698 -11.767 1.00 0.00 N ATOM 0 H GLN B 4 8.587 2.280 -7.226 1.00 0.00 H new ATOM 0 HA GLN B 4 10.066 2.832 -9.688 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.556 1.095 -9.505 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.138 1.808 -10.996 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.322 0.556 -10.673 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.614 -0.236 -9.279 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.622 -1.609 -11.628 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.247 -2.428 -12.377 1.00 0.00 H new ATOM 383 N HIS B 5 8.237 4.585 -10.313 1.00 0.00 N ATOM 384 CA HIS B 5 7.191 5.562 -10.624 1.00 0.00 C ATOM 385 C HIS B 5 6.066 4.849 -11.399 1.00 0.00 C ATOM 386 O HIS B 5 6.336 4.126 -12.366 1.00 0.00 O ATOM 387 CB HIS B 5 7.766 6.714 -11.458 1.00 0.00 C ATOM 388 CG HIS B 5 8.762 7.577 -10.726 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.463 8.525 -9.777 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.116 7.624 -10.926 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.603 9.136 -9.420 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.647 8.615 -10.089 1.00 0.00 N ATOM 0 H HIS B 5 8.989 4.555 -11.001 1.00 0.00 H new ATOM 0 HA HIS B 5 6.793 5.982 -9.700 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.245 6.300 -12.345 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.944 7.342 -11.803 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.534 8.729 -9.408 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.677 7.005 -11.610 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.673 9.935 -8.696 1.00 0.00 H new ATOM 400 N LEU B 6 4.813 5.041 -10.981 1.00 0.00 N ATOM 401 CA LEU B 6 3.652 4.273 -11.434 1.00 0.00 C ATOM 402 C LEU B 6 2.425 5.185 -11.485 1.00 0.00 C ATOM 403 O LEU B 6 2.159 5.939 -10.549 1.00 0.00 O ATOM 404 CB LEU B 6 3.411 3.100 -10.459 1.00 0.00 C ATOM 405 CG LEU B 6 4.512 2.015 -10.405 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.251 1.095 -9.209 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.530 1.195 -11.703 1.00 0.00 C ATOM 0 H LEU B 6 4.571 5.758 -10.297 1.00 0.00 H new ATOM 0 HA LEU B 6 3.834 3.876 -12.433 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.285 3.509 -9.457 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.470 2.619 -10.728 1.00 0.00 H new ATOM 0 HG LEU B 6 5.483 2.498 -10.294 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.024 0.327 -9.165 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.268 1.680 -8.289 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.275 0.622 -9.320 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.312 0.438 -11.644 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.564 0.710 -11.840 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.727 1.855 -12.548 1.00 0.00 H new ATOM 419 N CYS B 7 1.663 5.107 -12.577 1.00 0.00 N ATOM 420 CA CYS B 7 0.495 5.958 -12.820 1.00 0.00 C ATOM 421 C CYS B 7 -0.546 5.248 -13.691 1.00 0.00 C ATOM 422 O CYS B 7 -0.209 4.352 -14.471 1.00 0.00 O ATOM 423 CB CYS B 7 0.971 7.262 -13.470 1.00 0.00 C ATOM 424 SG CYS B 7 -0.036 8.730 -13.157 1.00 0.00 S ATOM 0 H CYS B 7 1.842 4.441 -13.329 1.00 0.00 H new ATOM 0 HA CYS B 7 0.004 6.180 -11.872 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.986 7.464 -13.127 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.024 7.107 -14.548 1.00 0.00 H new ATOM 429 N GLY B 8 -1.809 5.640 -13.536 1.00 0.00 N ATOM 430 CA GLY B 8 -2.951 5.150 -14.326 1.00 0.00 C ATOM 431 C GLY B 8 -3.006 3.624 -14.448 1.00 0.00 C ATOM 432 O GLY B 8 -2.953 2.899 -13.451 1.00 0.00 O ATOM 0 H GLY B 8 -2.081 6.330 -12.836 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.876 5.503 -13.869 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.903 5.584 -15.325 1.00 0.00 H new ATOM 436 N SER B 9 -3.077 3.133 -15.683 1.00 0.00 N ATOM 437 CA SER B 9 -3.159 1.700 -16.003 1.00 0.00 C ATOM 438 C SER B 9 -1.946 0.901 -15.493 1.00 0.00 C ATOM 439 O SER B 9 -2.088 -0.253 -15.098 1.00 0.00 O ATOM 440 CB SER B 9 -3.278 1.523 -17.525 1.00 0.00 C ATOM 441 OG SER B 9 -4.361 2.290 -18.048 1.00 0.00 O ATOM 0 H SER B 9 -3.080 3.729 -16.511 1.00 0.00 H new ATOM 0 HA SER B 9 -4.040 1.309 -15.495 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.348 1.828 -18.004 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.427 0.469 -17.761 1.00 0.00 H new ATOM 0 HG SER B 9 -4.414 2.162 -19.018 1.00 0.00 H new ATOM 447 N HIS B 10 -0.761 1.509 -15.435 1.00 0.00 N ATOM 448 CA HIS B 10 0.452 0.865 -14.929 1.00 0.00 C ATOM 449 C HIS B 10 0.438 0.738 -13.394 1.00 0.00 C ATOM 450 O HIS B 10 0.875 -0.278 -12.856 1.00 0.00 O ATOM 451 CB HIS B 10 1.674 1.653 -15.422 1.00 0.00 C ATOM 452 CG HIS B 10 1.796 1.682 -16.923 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.184 0.638 -17.734 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.510 2.744 -17.736 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.144 1.066 -19.007 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.736 2.347 -19.062 1.00 0.00 N ATOM 0 H HIS B 10 -0.614 2.471 -15.741 1.00 0.00 H new ATOM 0 HA HIS B 10 0.501 -0.153 -15.315 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.613 2.675 -15.049 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.577 1.213 -14.999 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.170 3.717 -17.414 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.403 0.465 -19.866 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.615 2.916 -19.900 1.00 0.00 H new ATOM 464 N LEU B 11 -0.128 1.723 -12.685 1.00 0.00 N ATOM 465 CA LEU B 11 -0.385 1.624 -11.241 1.00 0.00 C ATOM 466 C LEU B 11 -1.459 0.572 -10.939 1.00 0.00 C ATOM 467 O LEU B 11 -1.279 -0.237 -10.034 1.00 0.00 O ATOM 468 CB LEU B 11 -0.748 3.021 -10.701 1.00 0.00 C ATOM 469 CG LEU B 11 -1.025 3.079 -9.184 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.192 2.662 -8.347 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.425 4.506 -8.802 1.00 0.00 C ATOM 0 H LEU B 11 -0.421 2.610 -13.095 1.00 0.00 H new ATOM 0 HA LEU B 11 0.514 1.284 -10.727 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.066 3.707 -10.933 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.630 3.382 -11.231 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.829 2.374 -8.971 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.058 2.721 -7.288 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.472 1.639 -8.597 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.027 3.330 -8.561 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.622 4.554 -7.731 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.615 5.191 -9.053 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.323 4.791 -9.350 1.00 0.00 H new ATOM 483 N VAL B 12 -2.541 0.540 -11.722 1.00 0.00 N ATOM 484 CA VAL B 12 -3.601 -0.486 -11.631 1.00 0.00 C ATOM 485 C VAL B 12 -3.042 -1.902 -11.874 1.00 0.00 C ATOM 486 O VAL B 12 -3.377 -2.831 -11.137 1.00 0.00 O ATOM 487 CB VAL B 12 -4.765 -0.153 -12.594 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.765 -1.307 -12.798 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.540 1.070 -12.070 1.00 0.00 C ATOM 0 H VAL B 12 -2.714 1.233 -12.450 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.996 -0.475 -10.615 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.300 0.045 -13.560 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.549 -0.992 -13.486 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.245 -2.171 -13.212 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.210 -1.577 -11.840 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.359 1.301 -12.751 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.942 0.850 -11.081 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.869 1.926 -12.006 1.00 0.00 H new ATOM 499 N GLU B 13 -2.156 -2.061 -12.862 1.00 0.00 N ATOM 500 CA GLU B 13 -1.452 -3.314 -13.143 1.00 0.00 C ATOM 501 C GLU B 13 -0.518 -3.714 -11.993 1.00 0.00 C ATOM 502 O GLU B 13 -0.534 -4.862 -11.555 1.00 0.00 O ATOM 503 CB GLU B 13 -0.673 -3.163 -14.460 1.00 0.00 C ATOM 504 CG GLU B 13 -0.006 -4.463 -14.917 1.00 0.00 C ATOM 505 CD GLU B 13 0.604 -4.297 -16.318 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.623 -3.581 -16.460 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.072 -4.885 -17.289 1.00 0.00 O ATOM 0 H GLU B 13 -1.904 -1.307 -13.501 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.185 -4.115 -13.241 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.352 -2.817 -15.239 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.090 -2.394 -14.338 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.771 -4.748 -14.208 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.739 -5.270 -14.927 1.00 0.00 H new ATOM 514 N ALA B 14 0.274 -2.772 -11.469 1.00 0.00 N ATOM 515 CA ALA B 14 1.171 -3.015 -10.338 1.00 0.00 C ATOM 516 C ALA B 14 0.413 -3.461 -9.077 1.00 0.00 C ATOM 517 O ALA B 14 0.785 -4.460 -8.461 1.00 0.00 O ATOM 518 CB ALA B 14 2.004 -1.754 -10.089 1.00 0.00 C ATOM 0 H ALA B 14 0.310 -1.815 -11.821 1.00 0.00 H new ATOM 0 HA ALA B 14 1.836 -3.842 -10.587 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.677 -1.923 -9.248 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.588 -1.522 -10.980 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.341 -0.919 -9.862 1.00 0.00 H new ATOM 524 N LEU B 15 -0.685 -2.779 -8.728 1.00 0.00 N ATOM 525 CA LEU B 15 -1.580 -3.170 -7.635 1.00 0.00 C ATOM 526 C LEU B 15 -2.109 -4.592 -7.835 1.00 0.00 C ATOM 527 O LEU B 15 -1.927 -5.432 -6.960 1.00 0.00 O ATOM 528 CB LEU B 15 -2.731 -2.154 -7.527 1.00 0.00 C ATOM 529 CG LEU B 15 -2.311 -0.815 -6.900 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.363 0.259 -7.206 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.156 -0.935 -5.376 1.00 0.00 C ATOM 0 H LEU B 15 -0.980 -1.927 -9.205 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.020 -3.167 -6.700 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.136 -1.969 -8.522 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.534 -2.589 -6.932 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.349 -0.536 -7.331 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.058 1.205 -6.758 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.455 0.381 -8.285 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.324 -0.045 -6.792 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.858 0.029 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.106 -1.240 -4.937 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.394 -1.679 -5.145 1.00 0.00 H new ATOM 543 N TYR B 16 -2.675 -4.906 -9.005 1.00 0.00 N ATOM 544 CA TYR B 16 -3.145 -6.259 -9.335 1.00 0.00 C ATOM 545 C TYR B 16 -2.051 -7.331 -9.156 1.00 0.00 C ATOM 546 O TYR B 16 -2.308 -8.387 -8.576 1.00 0.00 O ATOM 547 CB TYR B 16 -3.689 -6.255 -10.769 1.00 0.00 C ATOM 548 CG TYR B 16 -4.010 -7.635 -11.312 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.095 -8.366 -10.787 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.186 -8.211 -12.298 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.367 -9.663 -11.256 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.456 -9.510 -12.770 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.547 -10.241 -12.252 1.00 0.00 C ATOM 554 OH TYR B 16 -4.796 -11.501 -12.710 1.00 0.00 O ATOM 0 H TYR B 16 -2.821 -4.228 -9.753 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.938 -6.527 -8.636 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.591 -5.644 -10.803 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.958 -5.780 -11.423 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.719 -7.928 -10.022 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.347 -7.657 -12.692 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.202 -10.218 -10.855 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.827 -9.948 -13.530 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.134 -11.737 -13.393 1.00 0.00 H new ATOM 564 N LEU B 17 -0.820 -7.049 -9.600 1.00 0.00 N ATOM 565 CA LEU B 17 0.317 -7.974 -9.504 1.00 0.00 C ATOM 566 C LEU B 17 0.882 -8.105 -8.082 1.00 0.00 C ATOM 567 O LEU B 17 1.251 -9.208 -7.681 1.00 0.00 O ATOM 568 CB LEU B 17 1.413 -7.546 -10.496 1.00 0.00 C ATOM 569 CG LEU B 17 1.057 -7.749 -11.984 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.153 -7.116 -12.851 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.901 -9.231 -12.351 1.00 0.00 C ATOM 0 H LEU B 17 -0.582 -6.161 -10.042 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.052 -8.966 -9.765 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.640 -6.493 -10.332 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.322 -8.106 -10.275 1.00 0.00 H new ATOM 0 HG LEU B 17 0.096 -7.269 -12.166 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.909 -7.255 -13.904 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.220 -6.050 -12.632 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.109 -7.592 -12.634 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.651 -9.320 -13.408 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.836 -9.755 -12.154 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.105 -9.672 -11.751 1.00 0.00 H new ATOM 583 N VAL B 18 0.914 -7.019 -7.306 1.00 0.00 N ATOM 584 CA VAL B 18 1.314 -7.022 -5.883 1.00 0.00 C ATOM 585 C VAL B 18 0.298 -7.798 -5.038 1.00 0.00 C ATOM 586 O VAL B 18 0.679 -8.600 -4.182 1.00 0.00 O ATOM 587 CB VAL B 18 1.484 -5.582 -5.346 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.545 -5.472 -3.813 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.786 -4.976 -5.900 1.00 0.00 C ATOM 0 H VAL B 18 0.659 -6.092 -7.648 1.00 0.00 H new ATOM 0 HA VAL B 18 2.279 -7.522 -5.808 1.00 0.00 H new ATOM 0 HB VAL B 18 0.594 -5.047 -5.678 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.665 -4.427 -3.528 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.622 -5.862 -3.383 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.391 -6.049 -3.440 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.905 -3.961 -5.521 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.634 -5.583 -5.583 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.743 -4.954 -6.989 1.00 0.00 H new ATOM 599 N CYS B 19 -0.995 -7.573 -5.283 1.00 0.00 N ATOM 600 CA CYS B 19 -2.075 -8.163 -4.492 1.00 0.00 C ATOM 601 C CYS B 19 -2.383 -9.621 -4.876 1.00 0.00 C ATOM 602 O CYS B 19 -2.739 -10.414 -3.999 1.00 0.00 O ATOM 603 CB CYS B 19 -3.304 -7.247 -4.584 1.00 0.00 C ATOM 604 SG CYS B 19 -3.020 -5.568 -3.944 1.00 0.00 S ATOM 0 H CYS B 19 -1.323 -6.973 -6.040 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.754 -8.227 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.618 -7.180 -5.626 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.126 -7.702 -4.032 1.00 0.00 H new ATOM 609 N GLY B 20 -2.185 -10.006 -6.142 1.00 0.00 N ATOM 610 CA GLY B 20 -2.295 -11.389 -6.616 1.00 0.00 C ATOM 611 C GLY B 20 -3.742 -11.885 -6.593 1.00 0.00 C ATOM 612 O GLY B 20 -4.584 -11.398 -7.350 1.00 0.00 O ATOM 0 H GLY B 20 -1.938 -9.349 -6.882 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.904 -11.457 -7.631 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -1.679 -12.037 -5.992 1.00 0.00 H new ATOM 616 N GLU B 21 -4.027 -12.861 -5.726 1.00 0.00 N ATOM 617 CA GLU B 21 -5.380 -13.380 -5.494 1.00 0.00 C ATOM 618 C GLU B 21 -6.281 -12.384 -4.731 1.00 0.00 C ATOM 619 O GLU B 21 -7.510 -12.466 -4.825 1.00 0.00 O ATOM 620 CB GLU B 21 -5.306 -14.705 -4.712 1.00 0.00 C ATOM 621 CG GLU B 21 -4.577 -15.839 -5.447 1.00 0.00 C ATOM 622 CD GLU B 21 -5.282 -16.245 -6.753 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.356 -16.892 -6.696 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.761 -15.928 -7.849 1.00 0.00 O ATOM 0 H GLU B 21 -3.315 -13.320 -5.157 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.829 -13.541 -6.474 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -4.804 -14.524 -3.762 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.319 -15.032 -4.480 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -3.557 -15.526 -5.671 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.507 -16.707 -4.791 1.00 0.00 H new ATOM 631 N ARG B 22 -5.684 -11.439 -3.989 1.00 0.00 N ATOM 632 CA ARG B 22 -6.387 -10.358 -3.287 1.00 0.00 C ATOM 633 C ARG B 22 -6.850 -9.273 -4.272 1.00 0.00 C ATOM 634 O ARG B 22 -6.220 -9.058 -5.313 1.00 0.00 O ATOM 635 CB ARG B 22 -5.471 -9.737 -2.220 1.00 0.00 C ATOM 636 CG ARG B 22 -4.991 -10.737 -1.152 1.00 0.00 C ATOM 637 CD ARG B 22 -3.853 -10.156 -0.303 1.00 0.00 C ATOM 638 NE ARG B 22 -2.600 -10.036 -1.077 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.429 -9.620 -0.611 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.246 -9.225 0.629 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.369 -9.587 -1.383 1.00 0.00 N ATOM 0 H ARG B 22 -4.673 -11.406 -3.858 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.267 -10.783 -2.804 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.602 -9.300 -2.711 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.003 -8.922 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.826 -11.008 -0.506 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.653 -11.653 -1.637 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.144 -9.175 0.073 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.685 -10.793 0.565 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.639 -10.297 -2.062 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.026 -9.229 1.286 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.324 -8.915 0.935 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.438 -9.884 -2.356 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.524 -9.265 -1.010 1.00 0.00 H new ATOM 655 N GLY B 23 -7.906 -8.536 -3.919 1.00 0.00 N ATOM 656 CA GLY B 23 -8.333 -7.322 -4.633 1.00 0.00 C ATOM 657 C GLY B 23 -7.456 -6.120 -4.279 1.00 0.00 C ATOM 658 O GLY B 23 -6.472 -6.258 -3.550 1.00 0.00 O ATOM 0 H GLY B 23 -8.498 -8.765 -3.121 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.292 -7.498 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.371 -7.100 -4.386 1.00 0.00 H new ATOM 662 N PHE B 24 -7.819 -4.932 -4.774 1.00 0.00 N ATOM 663 CA PHE B 24 -7.114 -3.667 -4.523 1.00 0.00 C ATOM 664 C PHE B 24 -8.011 -2.434 -4.738 1.00 0.00 C ATOM 665 O PHE B 24 -9.071 -2.521 -5.364 1.00 0.00 O ATOM 666 CB PHE B 24 -5.861 -3.594 -5.415 1.00 0.00 C ATOM 667 CG PHE B 24 -6.148 -3.574 -6.904 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.263 -4.786 -7.613 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.313 -2.350 -7.583 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.565 -4.773 -8.986 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.590 -2.338 -8.963 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.721 -3.550 -9.663 1.00 0.00 C ATOM 0 H PHE B 24 -8.634 -4.819 -5.377 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.821 -3.652 -3.473 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.297 -2.698 -5.155 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.222 -4.449 -5.193 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.119 -5.726 -7.101 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.227 -1.419 -7.043 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.677 -5.704 -9.522 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.702 -1.398 -9.484 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.941 -3.542 -10.720 1.00 0.00 H new ATOM 682 N PHE B 25 -7.556 -1.270 -4.250 1.00 0.00 N ATOM 683 CA PHE B 25 -8.150 0.042 -4.522 1.00 0.00 C ATOM 684 C PHE B 25 -7.081 1.139 -4.594 1.00 0.00 C ATOM 685 O PHE B 25 -6.315 1.349 -3.656 1.00 0.00 O ATOM 686 CB PHE B 25 -9.209 0.377 -3.458 1.00 0.00 C ATOM 687 CG PHE B 25 -9.842 1.744 -3.652 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.771 1.945 -4.692 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.476 2.823 -2.823 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.328 3.220 -4.904 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.042 4.095 -3.030 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.959 4.295 -4.076 1.00 0.00 C ATOM 0 H PHE B 25 -6.742 -1.217 -3.638 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.636 -0.003 -5.497 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.989 -0.384 -3.480 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.749 0.334 -2.471 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.056 1.120 -5.327 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.760 2.674 -2.028 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.039 3.373 -5.703 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.771 4.918 -2.385 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.381 5.275 -4.244 1.00 0.00 H new