USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 -67:sc= 1.11 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0341 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.959 K(o=0.96,f=-0.094) 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 4 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : B 5 HIS : no HE2:sc= 0.914 K(o=0.91,f=-3.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.049 X(o=-0.049,f=-0.046) USER MOD Single : B 16 TYR OH : rot 5:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 9.358 -5.972 2.385 1.00 0.00 N ATOM 11 CA ILE A 2 9.767 -7.285 1.841 1.00 0.00 C ATOM 12 C ILE A 2 10.656 -7.216 0.586 1.00 0.00 C ATOM 13 O ILE A 2 11.755 -7.773 0.571 1.00 0.00 O ATOM 14 CB ILE A 2 8.508 -8.161 1.615 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.910 -9.556 1.111 1.00 0.00 C ATOM 16 CG2 ILE A 2 7.439 -7.538 0.687 1.00 0.00 C ATOM 17 CD1 ILE A 2 7.772 -10.574 1.138 1.00 0.00 C ATOM 0 HA ILE A 2 10.411 -7.748 2.588 1.00 0.00 H new ATOM 0 HB ILE A 2 8.030 -8.236 2.592 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.283 -9.470 0.091 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.733 -9.929 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.597 -8.224 0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.092 -6.596 1.112 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.873 -7.354 -0.296 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.133 -11.533 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.413 -10.691 2.160 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.956 -10.225 0.505 1.00 0.00 H new ATOM 29 N VAL A 3 10.207 -6.516 -0.460 1.00 0.00 N ATOM 30 CA VAL A 3 10.931 -6.417 -1.743 1.00 0.00 C ATOM 31 C VAL A 3 12.167 -5.514 -1.634 1.00 0.00 C ATOM 32 O VAL A 3 13.185 -5.748 -2.276 1.00 0.00 O ATOM 33 CB VAL A 3 9.972 -5.997 -2.878 1.00 0.00 C ATOM 34 CG1 VAL A 3 9.455 -4.557 -2.749 1.00 0.00 C ATOM 35 CG2 VAL A 3 10.607 -6.173 -4.260 1.00 0.00 C ATOM 0 H VAL A 3 9.328 -5.998 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 3 11.312 -7.406 -1.998 1.00 0.00 H new ATOM 0 HB VAL A 3 9.120 -6.669 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.788 -4.334 -3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.913 -4.448 -1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.297 -3.865 -2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.897 -5.866 -5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 3 11.505 -5.559 -4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.871 -7.220 -4.408 1.00 0.00 H new ATOM 45 N GLU A 4 12.106 -4.511 -0.759 1.00 0.00 N ATOM 46 CA GLU A 4 13.186 -3.556 -0.500 1.00 0.00 C ATOM 47 C GLU A 4 14.364 -4.210 0.240 1.00 0.00 C ATOM 48 O GLU A 4 15.515 -4.002 -0.140 1.00 0.00 O ATOM 49 CB GLU A 4 12.573 -2.386 0.290 1.00 0.00 C ATOM 50 CG GLU A 4 13.560 -1.375 0.888 1.00 0.00 C ATOM 51 CD GLU A 4 12.821 -0.403 1.826 1.00 0.00 C ATOM 52 OE1 GLU A 4 12.242 -0.872 2.839 1.00 0.00 O ATOM 53 OE2 GLU A 4 12.820 0.825 1.566 1.00 0.00 O ATOM 0 H GLU A 4 11.277 -4.334 -0.192 1.00 0.00 H new ATOM 0 HA GLU A 4 13.609 -3.193 -1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.891 -1.849 -0.369 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.973 -2.799 1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.341 -1.900 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.051 -0.819 0.089 1.00 0.00 H new ATOM 60 N GLN A 5 14.099 -5.033 1.256 1.00 0.00 N ATOM 61 CA GLN A 5 15.124 -5.571 2.166 1.00 0.00 C ATOM 62 C GLN A 5 16.043 -6.643 1.538 1.00 0.00 C ATOM 63 O GLN A 5 17.086 -6.967 2.110 1.00 0.00 O ATOM 64 CB GLN A 5 14.430 -6.076 3.443 1.00 0.00 C ATOM 65 CG GLN A 5 14.050 -4.917 4.374 1.00 0.00 C ATOM 66 CD GLN A 5 13.115 -5.355 5.499 1.00 0.00 C ATOM 67 OE1 GLN A 5 11.939 -5.017 5.524 1.00 0.00 O ATOM 68 NE2 GLN A 5 13.592 -6.097 6.477 1.00 0.00 N ATOM 0 H GLN A 5 13.156 -5.352 1.477 1.00 0.00 H new ATOM 0 HA GLN A 5 15.808 -4.758 2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 5 13.535 -6.636 3.174 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.091 -6.765 3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 5 14.955 -4.489 4.804 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.570 -4.130 3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 5 14.570 -6.385 6.468 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.983 -6.383 7.244 1.00 0.00 H new ATOM 77 N CYS A 6 15.704 -7.154 0.347 1.00 0.00 N ATOM 78 CA CYS A 6 16.568 -8.014 -0.477 1.00 0.00 C ATOM 79 C CYS A 6 17.015 -7.365 -1.810 1.00 0.00 C ATOM 80 O CYS A 6 17.840 -7.951 -2.515 1.00 0.00 O ATOM 81 CB CYS A 6 15.855 -9.357 -0.701 1.00 0.00 C ATOM 82 SG CYS A 6 16.329 -10.683 0.436 1.00 0.00 S ATOM 0 H CYS A 6 14.796 -6.976 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 6 17.499 -8.172 0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 6 14.780 -9.197 -0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.051 -9.688 -1.721 1.00 0.00 H new ATOM 87 N CYS A 7 16.514 -6.164 -2.143 1.00 0.00 N ATOM 88 CA CYS A 7 16.896 -5.396 -3.339 1.00 0.00 C ATOM 89 C CYS A 7 17.871 -4.242 -3.028 1.00 0.00 C ATOM 90 O CYS A 7 18.798 -3.993 -3.799 1.00 0.00 O ATOM 91 CB CYS A 7 15.619 -4.909 -4.042 1.00 0.00 C ATOM 92 SG CYS A 7 15.882 -4.030 -5.606 1.00 0.00 S ATOM 0 H CYS A 7 15.814 -5.688 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 7 17.449 -6.052 -4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.978 -5.770 -4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.078 -4.252 -3.362 1.00 0.00 H new ATOM 97 N THR A 8 17.720 -3.567 -1.884 1.00 0.00 N ATOM 98 CA THR A 8 18.636 -2.503 -1.407 1.00 0.00 C ATOM 99 C THR A 8 19.869 -3.049 -0.672 1.00 0.00 C ATOM 100 O THR A 8 20.880 -2.354 -0.545 1.00 0.00 O ATOM 101 CB THR A 8 17.916 -1.504 -0.485 1.00 0.00 C ATOM 102 OG1 THR A 8 17.422 -2.136 0.676 1.00 0.00 O ATOM 103 CG2 THR A 8 16.752 -0.798 -1.179 1.00 0.00 C ATOM 0 H THR A 8 16.945 -3.742 -1.244 1.00 0.00 H new ATOM 0 HA THR A 8 18.974 -1.997 -2.311 1.00 0.00 H new ATOM 0 HB THR A 8 18.668 -0.762 -0.215 1.00 0.00 H new ATOM 0 HG1 THR A 8 16.701 -2.753 0.431 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.280 -0.105 -0.483 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.124 -0.248 -2.043 1.00 0.00 H new ATOM 0 HG23 THR A 8 16.021 -1.537 -1.507 1.00 0.00 H new ATOM 111 N SER A 9 19.802 -4.306 -0.224 1.00 0.00 N ATOM 112 CA SER A 9 20.846 -5.056 0.487 1.00 0.00 C ATOM 113 C SER A 9 20.948 -6.484 -0.065 1.00 0.00 C ATOM 114 O SER A 9 20.028 -6.956 -0.737 1.00 0.00 O ATOM 115 CB SER A 9 20.509 -5.113 1.985 1.00 0.00 C ATOM 116 OG SER A 9 20.549 -3.824 2.571 1.00 0.00 O ATOM 0 H SER A 9 18.960 -4.866 -0.357 1.00 0.00 H new ATOM 0 HA SER A 9 21.801 -4.550 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.518 -5.546 2.121 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.216 -5.768 2.494 1.00 0.00 H new ATOM 0 HG SER A 9 20.329 -3.891 3.524 1.00 0.00 H new ATOM 122 N ILE A 10 22.040 -7.196 0.243 1.00 0.00 N ATOM 123 CA ILE A 10 22.244 -8.599 -0.174 1.00 0.00 C ATOM 124 C ILE A 10 21.145 -9.531 0.368 1.00 0.00 C ATOM 125 O ILE A 10 20.552 -9.248 1.411 1.00 0.00 O ATOM 126 CB ILE A 10 23.664 -9.103 0.184 1.00 0.00 C ATOM 127 CG1 ILE A 10 23.918 -9.127 1.710 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.714 -8.249 -0.554 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.243 -9.779 2.114 1.00 0.00 C ATOM 0 H ILE A 10 22.813 -6.818 0.791 1.00 0.00 H new ATOM 0 HA ILE A 10 22.162 -8.622 -1.261 1.00 0.00 H new ATOM 0 HB ILE A 10 23.750 -10.138 -0.147 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.899 -8.104 2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.100 -9.660 2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.714 -8.604 -0.302 1.00 0.00 H new ATOM 0 HG22 ILE A 10 24.560 -8.332 -1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.612 -7.206 -0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.344 -9.755 3.199 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.259 -10.813 1.771 1.00 0.00 H new ATOM 0 HD13 ILE A 10 26.070 -9.233 1.660 1.00 0.00 H new ATOM 141 N CYS A 11 20.871 -10.636 -0.330 1.00 0.00 N ATOM 142 CA CYS A 11 19.742 -11.528 -0.051 1.00 0.00 C ATOM 143 C CYS A 11 20.158 -12.990 0.191 1.00 0.00 C ATOM 144 O CYS A 11 21.060 -13.519 -0.467 1.00 0.00 O ATOM 145 CB CYS A 11 18.744 -11.423 -1.208 1.00 0.00 C ATOM 146 SG CYS A 11 17.095 -12.077 -0.836 1.00 0.00 S ATOM 0 H CYS A 11 21.439 -10.942 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 11 19.281 -11.205 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 11 18.650 -10.376 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.147 -11.956 -2.069 1.00 0.00 H new ATOM 151 N SER A 12 19.465 -13.678 1.104 1.00 0.00 N ATOM 152 CA SER A 12 19.655 -15.107 1.377 1.00 0.00 C ATOM 153 C SER A 12 18.428 -15.778 2.006 1.00 0.00 C ATOM 154 O SER A 12 17.452 -15.120 2.378 1.00 0.00 O ATOM 155 CB SER A 12 20.884 -15.307 2.274 1.00 0.00 C ATOM 156 OG SER A 12 21.396 -16.608 2.027 1.00 0.00 O ATOM 0 H SER A 12 18.744 -13.250 1.684 1.00 0.00 H new ATOM 0 HA SER A 12 19.809 -15.591 0.413 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.640 -14.552 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 12 20.612 -15.197 3.324 1.00 0.00 H new ATOM 0 HG SER A 12 22.185 -16.761 2.588 1.00 0.00 H new ATOM 162 N LEU A 13 18.491 -17.102 2.150 1.00 0.00 N ATOM 163 CA LEU A 13 17.407 -17.968 2.633 1.00 0.00 C ATOM 164 C LEU A 13 16.878 -17.519 4.002 1.00 0.00 C ATOM 165 O LEU A 13 15.675 -17.522 4.227 1.00 0.00 O ATOM 166 CB LEU A 13 17.912 -19.419 2.729 1.00 0.00 C ATOM 167 CG LEU A 13 18.050 -20.184 1.398 1.00 0.00 C ATOM 168 CD1 LEU A 13 19.097 -19.608 0.441 1.00 0.00 C ATOM 169 CD2 LEU A 13 18.433 -21.633 1.693 1.00 0.00 C ATOM 0 H LEU A 13 19.336 -17.627 1.924 1.00 0.00 H new ATOM 0 HA LEU A 13 16.585 -17.899 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.885 -19.411 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.233 -19.976 3.375 1.00 0.00 H new ATOM 0 HG LEU A 13 17.082 -20.097 0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.127 -20.207 -0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 13 18.834 -18.580 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 13 20.076 -19.626 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 13 18.533 -22.181 0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 13 19.381 -21.657 2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.659 -22.097 2.304 1.00 0.00 H new ATOM 181 N TYR A 14 17.760 -17.051 4.888 1.00 0.00 N ATOM 182 CA TYR A 14 17.402 -16.579 6.233 1.00 0.00 C ATOM 183 C TYR A 14 16.513 -15.323 6.229 1.00 0.00 C ATOM 184 O TYR A 14 15.677 -15.147 7.119 1.00 0.00 O ATOM 185 CB TYR A 14 18.690 -16.333 7.035 1.00 0.00 C ATOM 186 CG TYR A 14 19.651 -17.512 7.037 1.00 0.00 C ATOM 187 CD1 TYR A 14 19.327 -18.682 7.750 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.860 -17.447 6.313 1.00 0.00 C ATOM 189 CE1 TYR A 14 20.201 -19.790 7.734 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.735 -18.548 6.300 1.00 0.00 C ATOM 191 CZ TYR A 14 21.408 -19.725 7.008 1.00 0.00 C ATOM 192 OH TYR A 14 22.261 -20.786 6.985 1.00 0.00 O ATOM 0 H TYR A 14 18.759 -16.987 4.691 1.00 0.00 H new ATOM 0 HA TYR A 14 16.803 -17.358 6.704 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.201 -15.462 6.625 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.425 -16.092 8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.406 -18.732 8.312 1.00 0.00 H new ATOM 0 HD2 TYR A 14 21.114 -16.550 5.768 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.945 -20.687 8.278 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.661 -18.493 5.746 1.00 0.00 H new ATOM 0 HH TYR A 14 23.042 -20.566 6.435 1.00 0.00 H new ATOM 202 N GLN A 15 16.644 -14.470 5.205 1.00 0.00 N ATOM 203 CA GLN A 15 15.771 -13.308 4.977 1.00 0.00 C ATOM 204 C GLN A 15 14.453 -13.728 4.312 1.00 0.00 C ATOM 205 O GLN A 15 13.396 -13.203 4.646 1.00 0.00 O ATOM 206 CB GLN A 15 16.508 -12.266 4.114 1.00 0.00 C ATOM 207 CG GLN A 15 17.717 -11.638 4.827 1.00 0.00 C ATOM 208 CD GLN A 15 18.716 -11.071 3.824 1.00 0.00 C ATOM 209 OE1 GLN A 15 19.679 -11.725 3.447 1.00 0.00 O ATOM 210 NE2 GLN A 15 18.528 -9.870 3.326 1.00 0.00 N ATOM 0 H GLN A 15 17.373 -14.569 4.498 1.00 0.00 H new ATOM 0 HA GLN A 15 15.526 -12.863 5.941 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.844 -12.739 3.191 1.00 0.00 H new ATOM 0 HB3 GLN A 15 15.810 -11.478 3.832 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.378 -10.845 5.494 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.207 -12.389 5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.730 -9.311 3.629 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.180 -9.496 2.636 1.00 0.00 H new ATOM 219 N LEU A 16 14.505 -14.713 3.408 1.00 0.00 N ATOM 220 CA LEU A 16 13.341 -15.200 2.666 1.00 0.00 C ATOM 221 C LEU A 16 12.402 -16.061 3.543 1.00 0.00 C ATOM 222 O LEU A 16 11.188 -15.875 3.512 1.00 0.00 O ATOM 223 CB LEU A 16 13.840 -15.929 1.405 1.00 0.00 C ATOM 224 CG LEU A 16 14.570 -15.025 0.385 1.00 0.00 C ATOM 225 CD1 LEU A 16 15.233 -15.883 -0.692 1.00 0.00 C ATOM 226 CD2 LEU A 16 13.621 -14.060 -0.328 1.00 0.00 C ATOM 0 H LEU A 16 15.369 -15.199 3.170 1.00 0.00 H new ATOM 0 HA LEU A 16 12.722 -14.357 2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.514 -16.731 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.989 -16.397 0.911 1.00 0.00 H new ATOM 0 HG LEU A 16 15.303 -14.452 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.745 -15.239 -1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 16 15.954 -16.556 -0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.473 -16.468 -1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.185 -13.449 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 16 12.862 -14.627 -0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 16 13.139 -13.415 0.406 1.00 0.00 H new ATOM 238 N GLU A 17 12.940 -16.923 4.412 1.00 0.00 N ATOM 239 CA GLU A 17 12.158 -17.706 5.379 1.00 0.00 C ATOM 240 C GLU A 17 11.415 -16.821 6.392 1.00 0.00 C ATOM 241 O GLU A 17 10.326 -17.187 6.838 1.00 0.00 O ATOM 242 CB GLU A 17 13.055 -18.695 6.147 1.00 0.00 C ATOM 243 CG GLU A 17 13.482 -19.904 5.305 1.00 0.00 C ATOM 244 CD GLU A 17 14.237 -20.934 6.163 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.587 -21.833 6.757 1.00 0.00 O ATOM 246 OE2 GLU A 17 15.486 -20.863 6.256 1.00 0.00 O ATOM 0 H GLU A 17 13.943 -17.100 4.466 1.00 0.00 H new ATOM 0 HA GLU A 17 11.419 -18.253 4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.945 -18.172 6.497 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.523 -19.046 7.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.603 -20.370 4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.118 -19.573 4.484 1.00 0.00 H new ATOM 253 N ASN A 18 11.945 -15.640 6.724 1.00 0.00 N ATOM 254 CA ASN A 18 11.260 -14.668 7.578 1.00 0.00 C ATOM 255 C ASN A 18 9.954 -14.173 6.924 1.00 0.00 C ATOM 256 O ASN A 18 8.940 -14.036 7.607 1.00 0.00 O ATOM 257 CB ASN A 18 12.240 -13.528 7.904 1.00 0.00 C ATOM 258 CG ASN A 18 11.589 -12.390 8.670 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.360 -12.465 9.867 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.265 -11.306 7.998 1.00 0.00 N ATOM 0 H ASN A 18 12.864 -15.331 6.407 1.00 0.00 H new ATOM 0 HA ASN A 18 10.956 -15.137 8.514 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.070 -13.925 8.489 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.661 -13.141 6.976 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.820 -10.523 8.477 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.459 -11.249 6.998 1.00 0.00 H new ATOM 267 N TYR A 19 9.942 -13.991 5.599 1.00 0.00 N ATOM 268 CA TYR A 19 8.736 -13.624 4.848 1.00 0.00 C ATOM 269 C TYR A 19 7.750 -14.801 4.693 1.00 0.00 C ATOM 270 O TYR A 19 6.537 -14.580 4.674 1.00 0.00 O ATOM 271 CB TYR A 19 9.118 -13.067 3.474 1.00 0.00 C ATOM 272 CG TYR A 19 10.233 -12.033 3.418 1.00 0.00 C ATOM 273 CD1 TYR A 19 10.319 -10.987 4.359 1.00 0.00 C ATOM 274 CD2 TYR A 19 11.182 -12.116 2.378 1.00 0.00 C ATOM 275 CE1 TYR A 19 11.371 -10.056 4.288 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.239 -11.188 2.303 1.00 0.00 C ATOM 277 CZ TYR A 19 12.346 -10.166 3.270 1.00 0.00 C ATOM 278 OH TYR A 19 13.379 -9.281 3.218 1.00 0.00 O ATOM 0 H TYR A 19 10.772 -14.094 5.015 1.00 0.00 H new ATOM 0 HA TYR A 19 8.223 -12.854 5.425 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.405 -13.906 2.840 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.226 -12.624 3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.575 -10.900 5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.098 -12.895 1.635 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.434 -9.257 5.012 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.966 -11.259 1.507 1.00 0.00 H new ATOM 0 HH TYR A 19 13.959 -9.499 2.458 1.00 0.00 H new ATOM 288 N CYS A 20 8.239 -16.049 4.641 1.00 0.00 N ATOM 289 CA CYS A 20 7.386 -17.247 4.658 1.00 0.00 C ATOM 290 C CYS A 20 6.655 -17.420 6.006 1.00 0.00 C ATOM 291 O CYS A 20 5.512 -17.878 6.035 1.00 0.00 O ATOM 292 CB CYS A 20 8.221 -18.501 4.358 1.00 0.00 C ATOM 293 SG CYS A 20 9.193 -18.484 2.831 1.00 0.00 S ATOM 0 H CYS A 20 9.236 -16.256 4.586 1.00 0.00 H new ATOM 0 HA CYS A 20 6.631 -17.115 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.902 -18.664 5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.548 -19.358 4.324 1.00 0.00 H new ATOM 373 N GLN B 4 25.043 -10.917 -3.204 1.00 0.00 N ATOM 374 CA GLN B 4 24.167 -10.607 -4.346 1.00 0.00 C ATOM 375 C GLN B 4 22.766 -10.159 -3.904 1.00 0.00 C ATOM 376 O GLN B 4 22.276 -10.556 -2.846 1.00 0.00 O ATOM 377 CB GLN B 4 24.122 -11.798 -5.324 1.00 0.00 C ATOM 378 CG GLN B 4 23.491 -13.067 -4.723 1.00 0.00 C ATOM 379 CD GLN B 4 23.525 -14.260 -5.679 1.00 0.00 C ATOM 380 OE1 GLN B 4 23.333 -14.152 -6.883 1.00 0.00 O ATOM 381 NE2 GLN B 4 23.756 -15.452 -5.176 1.00 0.00 N ATOM 0 HA GLN B 4 24.594 -9.755 -4.875 1.00 0.00 H new ATOM 0 HB2 GLN B 4 23.559 -11.508 -6.211 1.00 0.00 H new ATOM 0 HB3 GLN B 4 25.136 -12.027 -5.651 1.00 0.00 H new ATOM 0 HG2 GLN B 4 24.018 -13.329 -3.805 1.00 0.00 H new ATOM 0 HG3 GLN B 4 22.457 -12.857 -4.449 1.00 0.00 H new ATOM 0 HE21 GLN B 4 23.918 -15.560 -4.175 1.00 0.00 H new ATOM 0 HE22 GLN B 4 23.773 -16.269 -5.787 1.00 0.00 H new ATOM 390 N HIS B 5 22.122 -9.322 -4.722 1.00 0.00 N ATOM 391 CA HIS B 5 20.793 -8.744 -4.486 1.00 0.00 C ATOM 392 C HIS B 5 19.739 -9.432 -5.380 1.00 0.00 C ATOM 393 O HIS B 5 20.075 -10.013 -6.418 1.00 0.00 O ATOM 394 CB HIS B 5 20.837 -7.229 -4.773 1.00 0.00 C ATOM 395 CG HIS B 5 21.699 -6.378 -3.860 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.367 -5.125 -3.398 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.983 -6.615 -3.442 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.405 -4.627 -2.708 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.418 -5.510 -2.696 1.00 0.00 N ATOM 0 H HIS B 5 22.529 -9.014 -5.605 1.00 0.00 H new ATOM 0 HA HIS B 5 20.511 -8.905 -3.445 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.186 -7.088 -5.796 1.00 0.00 H new ATOM 0 HB3 HIS B 5 19.817 -6.847 -4.729 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.477 -4.652 -3.554 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.562 -7.502 -3.652 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.423 -3.658 -2.232 1.00 0.00 H new ATOM 407 N LEU B 6 18.458 -9.329 -5.006 1.00 0.00 N ATOM 408 CA LEU B 6 17.302 -9.752 -5.813 1.00 0.00 C ATOM 409 C LEU B 6 16.214 -8.672 -5.808 1.00 0.00 C ATOM 410 O LEU B 6 15.952 -8.064 -4.775 1.00 0.00 O ATOM 411 CB LEU B 6 16.714 -11.070 -5.268 1.00 0.00 C ATOM 412 CG LEU B 6 17.598 -12.318 -5.432 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.934 -13.492 -4.719 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.799 -12.718 -6.894 1.00 0.00 C ATOM 0 H LEU B 6 18.186 -8.937 -4.105 1.00 0.00 H new ATOM 0 HA LEU B 6 17.647 -9.907 -6.835 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.498 -10.938 -4.208 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.762 -11.254 -5.766 1.00 0.00 H new ATOM 0 HG LEU B 6 18.572 -12.074 -5.008 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.553 -14.382 -4.829 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.821 -13.258 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.953 -13.676 -5.157 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.431 -13.605 -6.945 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.832 -12.935 -7.348 1.00 0.00 H new ATOM 0 HD23 LEU B 6 18.277 -11.900 -7.433 1.00 0.00 H new ATOM 426 N CYS B 7 15.546 -8.457 -6.940 1.00 0.00 N ATOM 427 CA CYS B 7 14.465 -7.473 -7.075 1.00 0.00 C ATOM 428 C CYS B 7 13.346 -7.990 -7.994 1.00 0.00 C ATOM 429 O CYS B 7 13.571 -8.899 -8.800 1.00 0.00 O ATOM 430 CB CYS B 7 15.060 -6.150 -7.589 1.00 0.00 C ATOM 431 SG CYS B 7 14.369 -4.656 -6.822 1.00 0.00 S ATOM 0 H CYS B 7 15.740 -8.966 -7.802 1.00 0.00 H new ATOM 0 HA CYS B 7 14.007 -7.303 -6.101 1.00 0.00 H new ATOM 0 HB2 CYS B 7 16.137 -6.163 -7.421 1.00 0.00 H new ATOM 0 HB3 CYS B 7 14.906 -6.093 -8.667 1.00 0.00 H new ATOM 436 N GLY B 8 12.142 -7.417 -7.885 1.00 0.00 N ATOM 437 CA GLY B 8 10.986 -7.780 -8.713 1.00 0.00 C ATOM 438 C GLY B 8 10.659 -9.279 -8.676 1.00 0.00 C ATOM 439 O GLY B 8 10.750 -9.928 -7.630 1.00 0.00 O ATOM 0 H GLY B 8 11.940 -6.679 -7.211 1.00 0.00 H new ATOM 0 HA2 GLY B 8 10.116 -7.217 -8.376 1.00 0.00 H new ATOM 0 HA3 GLY B 8 11.179 -7.483 -9.744 1.00 0.00 H new ATOM 443 N SER B 9 10.321 -9.860 -9.828 1.00 0.00 N ATOM 444 CA SER B 9 9.949 -11.280 -9.923 1.00 0.00 C ATOM 445 C SER B 9 11.084 -12.253 -9.567 1.00 0.00 C ATOM 446 O SER B 9 10.799 -13.389 -9.192 1.00 0.00 O ATOM 447 CB SER B 9 9.419 -11.612 -11.320 1.00 0.00 C ATOM 448 OG SER B 9 8.410 -10.693 -11.710 1.00 0.00 O ATOM 0 H SER B 9 10.296 -9.366 -10.720 1.00 0.00 H new ATOM 0 HA SER B 9 9.167 -11.420 -9.176 1.00 0.00 H new ATOM 0 HB2 SER B 9 10.237 -11.587 -12.039 1.00 0.00 H new ATOM 0 HB3 SER B 9 9.017 -12.625 -11.330 1.00 0.00 H new ATOM 0 HG SER B 9 8.087 -10.923 -12.606 1.00 0.00 H new ATOM 454 N HIS B 10 12.358 -11.836 -9.607 1.00 0.00 N ATOM 455 CA HIS B 10 13.487 -12.675 -9.172 1.00 0.00 C ATOM 456 C HIS B 10 13.470 -12.899 -7.651 1.00 0.00 C ATOM 457 O HIS B 10 13.716 -14.009 -7.175 1.00 0.00 O ATOM 458 CB HIS B 10 14.821 -12.039 -9.594 1.00 0.00 C ATOM 459 CG HIS B 10 14.872 -11.567 -11.030 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.653 -12.328 -12.159 1.00 0.00 N ATOM 461 CD2 HIS B 10 15.147 -10.293 -11.448 1.00 0.00 C ATOM 462 CE1 HIS B 10 14.788 -11.530 -13.232 1.00 0.00 C ATOM 463 NE2 HIS B 10 15.093 -10.277 -12.847 1.00 0.00 N ATOM 0 H HIS B 10 12.635 -10.913 -9.940 1.00 0.00 H new ATOM 0 HA HIS B 10 13.383 -13.645 -9.657 1.00 0.00 H new ATOM 0 HB2 HIS B 10 15.026 -11.191 -8.940 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.619 -12.764 -9.436 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.367 -9.449 -10.811 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.669 -11.849 -14.257 1.00 0.00 H new ATOM 0 HE2 HIS B 10 15.253 -9.474 -13.455 1.00 0.00 H new ATOM 471 N LEU B 11 13.114 -11.858 -6.889 1.00 0.00 N ATOM 472 CA LEU B 11 12.907 -11.927 -5.443 1.00 0.00 C ATOM 473 C LEU B 11 11.690 -12.801 -5.109 1.00 0.00 C ATOM 474 O LEU B 11 11.768 -13.654 -4.224 1.00 0.00 O ATOM 475 CB LEU B 11 12.789 -10.482 -4.919 1.00 0.00 C ATOM 476 CG LEU B 11 12.590 -10.347 -3.398 1.00 0.00 C ATOM 477 CD1 LEU B 11 13.231 -9.047 -2.928 1.00 0.00 C ATOM 478 CD2 LEU B 11 11.113 -10.312 -2.986 1.00 0.00 C ATOM 0 H LEU B 11 12.959 -10.925 -7.272 1.00 0.00 H new ATOM 0 HA LEU B 11 13.749 -12.407 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.690 -9.936 -5.201 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.952 -9.998 -5.423 1.00 0.00 H new ATOM 0 HG LEU B 11 13.049 -11.224 -2.941 1.00 0.00 H new ATOM 0 HD11 LEU B 11 13.095 -8.943 -1.852 1.00 0.00 H new ATOM 0 HD12 LEU B 11 14.296 -9.062 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU B 11 12.761 -8.205 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU B 11 11.040 -10.216 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU B 11 10.623 -9.461 -3.460 1.00 0.00 H new ATOM 0 HD23 LEU B 11 10.625 -11.234 -3.302 1.00 0.00 H new ATOM 490 N VAL B 12 10.590 -12.638 -5.856 1.00 0.00 N ATOM 491 CA VAL B 12 9.370 -13.449 -5.692 1.00 0.00 C ATOM 492 C VAL B 12 9.638 -14.926 -5.998 1.00 0.00 C ATOM 493 O VAL B 12 9.202 -15.782 -5.239 1.00 0.00 O ATOM 494 CB VAL B 12 8.212 -12.920 -6.560 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.924 -13.736 -6.389 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.868 -11.471 -6.198 1.00 0.00 C ATOM 0 H VAL B 12 10.518 -11.938 -6.595 1.00 0.00 H new ATOM 0 HA VAL B 12 9.070 -13.365 -4.647 1.00 0.00 H new ATOM 0 HB VAL B 12 8.565 -12.999 -7.588 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.142 -13.319 -7.024 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.109 -14.772 -6.674 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.605 -13.698 -5.347 1.00 0.00 H new ATOM 0 HG21 VAL B 12 7.048 -11.124 -6.826 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.570 -11.418 -5.151 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.741 -10.839 -6.359 1.00 0.00 H new ATOM 506 N GLU B 13 10.385 -15.247 -7.060 1.00 0.00 N ATOM 507 CA GLU B 13 10.708 -16.632 -7.440 1.00 0.00 C ATOM 508 C GLU B 13 11.620 -17.317 -6.405 1.00 0.00 C ATOM 509 O GLU B 13 11.355 -18.453 -6.010 1.00 0.00 O ATOM 510 CB GLU B 13 11.336 -16.638 -8.843 1.00 0.00 C ATOM 511 CG GLU B 13 11.613 -18.058 -9.357 1.00 0.00 C ATOM 512 CD GLU B 13 12.116 -18.022 -10.816 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.339 -17.853 -11.035 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.295 -18.178 -11.752 1.00 0.00 O ATOM 0 H GLU B 13 10.787 -14.550 -7.687 1.00 0.00 H new ATOM 0 HA GLU B 13 9.786 -17.213 -7.461 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.670 -16.127 -9.538 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.269 -16.074 -8.823 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.356 -18.541 -8.723 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.704 -18.656 -9.295 1.00 0.00 H new ATOM 521 N ALA B 14 12.649 -16.619 -5.907 1.00 0.00 N ATOM 522 CA ALA B 14 13.486 -17.131 -4.826 1.00 0.00 C ATOM 523 C ALA B 14 12.672 -17.371 -3.542 1.00 0.00 C ATOM 524 O ALA B 14 12.792 -18.428 -2.922 1.00 0.00 O ATOM 525 CB ALA B 14 14.634 -16.149 -4.582 1.00 0.00 C ATOM 0 H ALA B 14 12.919 -15.694 -6.241 1.00 0.00 H new ATOM 0 HA ALA B 14 13.893 -18.099 -5.119 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.266 -16.521 -3.776 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.227 -16.049 -5.491 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.228 -15.176 -4.305 1.00 0.00 H new ATOM 531 N LEU B 15 11.786 -16.437 -3.177 1.00 0.00 N ATOM 532 CA LEU B 15 10.861 -16.585 -2.055 1.00 0.00 C ATOM 533 C LEU B 15 9.910 -17.777 -2.248 1.00 0.00 C ATOM 534 O LEU B 15 9.722 -18.559 -1.322 1.00 0.00 O ATOM 535 CB LEU B 15 10.101 -15.260 -1.868 1.00 0.00 C ATOM 536 CG LEU B 15 9.135 -15.233 -0.675 1.00 0.00 C ATOM 537 CD1 LEU B 15 9.815 -15.628 0.632 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.579 -13.820 -0.518 1.00 0.00 C ATOM 0 H LEU B 15 11.693 -15.545 -3.662 1.00 0.00 H new ATOM 0 HA LEU B 15 11.425 -16.804 -1.148 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.827 -14.455 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.538 -15.049 -2.777 1.00 0.00 H new ATOM 0 HG LEU B 15 8.344 -15.955 -0.878 1.00 0.00 H new ATOM 0 HD11 LEU B 15 9.089 -15.593 1.445 1.00 0.00 H new ATOM 0 HD12 LEU B 15 10.213 -16.639 0.544 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.629 -14.935 0.843 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.892 -13.791 0.327 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.399 -13.124 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.049 -13.535 -1.427 1.00 0.00 H new ATOM 550 N TYR B 16 9.375 -17.976 -3.456 1.00 0.00 N ATOM 551 CA TYR B 16 8.494 -19.102 -3.800 1.00 0.00 C ATOM 552 C TYR B 16 9.183 -20.454 -3.570 1.00 0.00 C ATOM 553 O TYR B 16 8.600 -21.359 -2.967 1.00 0.00 O ATOM 554 CB TYR B 16 8.030 -18.953 -5.261 1.00 0.00 C ATOM 555 CG TYR B 16 6.683 -19.565 -5.593 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.510 -20.963 -5.591 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.610 -18.725 -5.957 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.266 -21.522 -5.939 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.363 -19.285 -6.307 1.00 0.00 C ATOM 560 CZ TYR B 16 4.188 -20.684 -6.299 1.00 0.00 C ATOM 561 OH TYR B 16 2.989 -21.212 -6.658 1.00 0.00 O ATOM 0 H TYR B 16 9.544 -17.347 -4.241 1.00 0.00 H new ATOM 0 HA TYR B 16 7.625 -19.081 -3.143 1.00 0.00 H new ATOM 0 HB2 TYR B 16 7.995 -17.891 -5.504 1.00 0.00 H new ATOM 0 HB3 TYR B 16 8.782 -19.404 -5.909 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.334 -21.607 -5.322 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.743 -17.653 -5.968 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.136 -22.594 -5.931 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.541 -18.641 -6.582 1.00 0.00 H new ATOM 0 HH TYR B 16 3.012 -22.185 -6.542 1.00 0.00 H new ATOM 571 N LEU B 17 10.451 -20.570 -3.987 1.00 0.00 N ATOM 572 CA LEU B 17 11.277 -21.766 -3.797 1.00 0.00 C ATOM 573 C LEU B 17 11.684 -21.983 -2.328 1.00 0.00 C ATOM 574 O LEU B 17 11.748 -23.129 -1.880 1.00 0.00 O ATOM 575 CB LEU B 17 12.514 -21.663 -4.711 1.00 0.00 C ATOM 576 CG LEU B 17 12.209 -21.757 -6.217 1.00 0.00 C ATOM 577 CD1 LEU B 17 13.454 -21.388 -7.020 1.00 0.00 C ATOM 578 CD2 LEU B 17 11.765 -23.162 -6.634 1.00 0.00 C ATOM 0 H LEU B 17 10.939 -19.819 -4.475 1.00 0.00 H new ATOM 0 HA LEU B 17 10.684 -22.639 -4.070 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.017 -20.716 -4.514 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.213 -22.456 -4.445 1.00 0.00 H new ATOM 0 HG LEU B 17 11.393 -21.064 -6.420 1.00 0.00 H new ATOM 0 HD11 LEU B 17 13.233 -21.456 -8.085 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.756 -20.369 -6.776 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.263 -22.075 -6.773 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.562 -23.177 -7.705 1.00 0.00 H new ATOM 0 HD22 LEU B 17 12.556 -23.876 -6.405 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.861 -23.435 -6.089 1.00 0.00 H new ATOM 590 N VAL B 18 11.914 -20.912 -1.558 1.00 0.00 N ATOM 591 CA VAL B 18 12.236 -20.987 -0.120 1.00 0.00 C ATOM 592 C VAL B 18 11.003 -21.352 0.725 1.00 0.00 C ATOM 593 O VAL B 18 11.109 -22.176 1.634 1.00 0.00 O ATOM 594 CB VAL B 18 12.923 -19.688 0.354 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.048 -19.615 1.877 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.351 -19.630 -0.208 1.00 0.00 C ATOM 0 H VAL B 18 11.882 -19.957 -1.916 1.00 0.00 H new ATOM 0 HA VAL B 18 12.948 -21.799 0.027 1.00 0.00 H new ATOM 0 HB VAL B 18 12.304 -18.863 0.002 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.538 -18.683 2.158 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.055 -19.653 2.326 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.640 -20.458 2.234 1.00 0.00 H new ATOM 0 HG21 VAL B 18 14.837 -18.713 0.126 1.00 0.00 H new ATOM 0 HG22 VAL B 18 14.917 -20.491 0.148 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.314 -19.645 -1.297 1.00 0.00 H new ATOM 606 N CYS B 19 9.823 -20.814 0.396 1.00 0.00 N ATOM 607 CA CYS B 19 8.562 -21.177 1.053 1.00 0.00 C ATOM 608 C CYS B 19 8.043 -22.560 0.617 1.00 0.00 C ATOM 609 O CYS B 19 7.280 -23.181 1.352 1.00 0.00 O ATOM 610 CB CYS B 19 7.494 -20.107 0.781 1.00 0.00 C ATOM 611 SG CYS B 19 7.829 -18.398 1.315 1.00 0.00 S ATOM 0 H CYS B 19 9.715 -20.112 -0.336 1.00 0.00 H new ATOM 0 HA CYS B 19 8.766 -21.231 2.122 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.307 -20.089 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS B 19 6.570 -20.430 1.260 1.00 0.00 H new ATOM 616 N GLY B 20 8.430 -23.046 -0.562 1.00 0.00 N ATOM 617 CA GLY B 20 8.068 -24.380 -1.061 1.00 0.00 C ATOM 618 C GLY B 20 6.569 -24.548 -1.337 1.00 0.00 C ATOM 619 O GLY B 20 5.999 -25.602 -1.061 1.00 0.00 O ATOM 0 H GLY B 20 9.014 -22.518 -1.211 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.622 -24.578 -1.979 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.381 -25.128 -0.332 1.00 0.00 H new ATOM 623 N GLU B 21 5.916 -23.486 -1.827 1.00 0.00 N ATOM 624 CA GLU B 21 4.462 -23.394 -2.065 1.00 0.00 C ATOM 625 C GLU B 21 3.584 -23.580 -0.798 1.00 0.00 C ATOM 626 O GLU B 21 2.387 -23.862 -0.888 1.00 0.00 O ATOM 627 CB GLU B 21 4.063 -24.270 -3.275 1.00 0.00 C ATOM 628 CG GLU B 21 2.786 -23.804 -3.990 1.00 0.00 C ATOM 629 CD GLU B 21 2.584 -24.559 -5.317 1.00 0.00 C ATOM 630 OE1 GLU B 21 2.144 -25.735 -5.294 1.00 0.00 O ATOM 631 OE2 GLU B 21 2.847 -23.976 -6.399 1.00 0.00 O ATOM 0 H GLU B 21 6.405 -22.627 -2.081 1.00 0.00 H new ATOM 0 HA GLU B 21 4.239 -22.361 -2.334 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.885 -24.279 -3.991 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.924 -25.297 -2.937 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.924 -23.965 -3.342 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.844 -22.733 -4.183 1.00 0.00 H new ATOM 638 N ARG B 22 4.153 -23.373 0.404 1.00 0.00 N ATOM 639 CA ARG B 22 3.423 -23.362 1.694 1.00 0.00 C ATOM 640 C ARG B 22 2.536 -22.119 1.911 1.00 0.00 C ATOM 641 O ARG B 22 1.767 -22.078 2.873 1.00 0.00 O ATOM 642 CB ARG B 22 4.422 -23.538 2.853 1.00 0.00 C ATOM 643 CG ARG B 22 5.076 -24.929 2.848 1.00 0.00 C ATOM 644 CD ARG B 22 6.133 -25.051 3.949 1.00 0.00 C ATOM 645 NE ARG B 22 6.825 -26.353 3.884 1.00 0.00 N ATOM 646 CZ ARG B 22 7.708 -26.826 4.746 1.00 0.00 C ATOM 647 NH1 ARG B 22 8.084 -26.151 5.794 1.00 0.00 N ATOM 648 NH2 ARG B 22 8.240 -27.999 4.564 1.00 0.00 N ATOM 0 H ARG B 22 5.153 -23.205 0.512 1.00 0.00 H new ATOM 0 HA ARG B 22 2.728 -24.202 1.666 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.196 -22.774 2.783 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.907 -23.384 3.801 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.311 -25.693 2.989 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.536 -25.113 1.877 1.00 0.00 H new ATOM 0 HD2 ARG B 22 6.860 -24.245 3.850 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.661 -24.936 4.924 1.00 0.00 H new ATOM 0 HE ARG B 22 6.598 -26.951 3.090 1.00 0.00 H new ATOM 0 HH11 ARG B 22 7.694 -25.225 5.971 1.00 0.00 H new ATOM 0 HH12 ARG B 22 8.768 -26.548 6.438 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.976 -28.558 3.753 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.921 -28.359 5.232 1.00 0.00 H new ATOM 662 N GLY B 23 2.618 -21.131 1.015 1.00 0.00 N ATOM 663 CA GLY B 23 1.829 -19.896 1.015 1.00 0.00 C ATOM 664 C GLY B 23 2.558 -18.715 1.673 1.00 0.00 C ATOM 665 O GLY B 23 3.100 -18.831 2.771 1.00 0.00 O ATOM 0 H GLY B 23 3.269 -21.173 0.231 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.577 -19.633 -0.012 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.889 -20.072 1.538 1.00 0.00 H new ATOM 669 N PHE B 24 2.562 -17.574 0.976 1.00 0.00 N ATOM 670 CA PHE B 24 3.142 -16.291 1.396 1.00 0.00 C ATOM 671 C PHE B 24 2.455 -15.122 0.660 1.00 0.00 C ATOM 672 O PHE B 24 1.661 -15.337 -0.261 1.00 0.00 O ATOM 673 CB PHE B 24 4.659 -16.296 1.131 1.00 0.00 C ATOM 674 CG PHE B 24 5.067 -16.305 -0.335 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.073 -17.513 -1.061 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.448 -15.110 -0.974 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.447 -17.522 -2.418 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.851 -15.124 -2.321 1.00 0.00 C ATOM 679 CZ PHE B 24 5.852 -16.329 -3.042 1.00 0.00 C ATOM 0 H PHE B 24 2.137 -17.516 0.051 1.00 0.00 H new ATOM 0 HA PHE B 24 2.976 -16.155 2.465 1.00 0.00 H new ATOM 0 HB2 PHE B 24 5.096 -15.418 1.607 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.092 -17.171 1.616 1.00 0.00 H new ATOM 0 HD1 PHE B 24 4.790 -18.435 -0.575 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.431 -14.179 -0.427 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.423 -18.444 -2.979 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.160 -14.207 -2.801 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.164 -16.339 -4.076 1.00 0.00 H new