USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 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 Set 1.1: A 5 GLN : amide:sc= 0.933 K(o=1.9,f=0.88) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.949 K(o=1.9,f=0.88) USER MOD Single : A 8 THR OG1 : rot -64:sc= 1.31 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00291 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : B 5 HIS : no HE2:sc= 0.672 K(o=0.67,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.994 K(o=0.99,f=-3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 10.181 -7.491 2.034 1.00 0.00 N ATOM 11 CA ILE A 2 11.054 -8.174 1.058 1.00 0.00 C ATOM 12 C ILE A 2 11.476 -7.293 -0.125 1.00 0.00 C ATOM 13 O ILE A 2 12.661 -7.263 -0.465 1.00 0.00 O ATOM 14 CB ILE A 2 10.416 -9.506 0.587 1.00 0.00 C ATOM 15 CG1 ILE A 2 11.456 -10.304 -0.231 1.00 0.00 C ATOM 16 CG2 ILE A 2 9.102 -9.320 -0.195 1.00 0.00 C ATOM 17 CD1 ILE A 2 11.003 -11.690 -0.696 1.00 0.00 C ATOM 0 HA ILE A 2 11.981 -8.400 1.585 1.00 0.00 H new ATOM 0 HB ILE A 2 10.135 -10.069 1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.731 -9.717 -1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.357 -10.418 0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.714 -10.294 -0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.371 -8.816 0.437 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.290 -8.718 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.806 -12.165 -1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.758 -12.303 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.122 -11.591 -1.331 1.00 0.00 H new ATOM 29 N VAL A 3 10.533 -6.541 -0.705 1.00 0.00 N ATOM 30 CA VAL A 3 10.750 -5.726 -1.924 1.00 0.00 C ATOM 31 C VAL A 3 11.800 -4.628 -1.754 1.00 0.00 C ATOM 32 O VAL A 3 12.413 -4.208 -2.734 1.00 0.00 O ATOM 33 CB VAL A 3 9.443 -5.110 -2.449 1.00 0.00 C ATOM 34 CG1 VAL A 3 8.481 -6.208 -2.917 1.00 0.00 C ATOM 35 CG2 VAL A 3 8.721 -4.222 -1.425 1.00 0.00 C ATOM 0 H VAL A 3 9.582 -6.475 -0.342 1.00 0.00 H new ATOM 0 HA VAL A 3 11.135 -6.433 -2.659 1.00 0.00 H new ATOM 0 HB VAL A 3 9.736 -4.471 -3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.561 -5.753 -3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.947 -6.783 -3.717 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.250 -6.869 -2.082 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.808 -3.824 -1.868 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.469 -4.813 -0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 3 9.373 -3.398 -1.134 1.00 0.00 H new ATOM 45 N GLU A 4 12.037 -4.183 -0.518 1.00 0.00 N ATOM 46 CA GLU A 4 13.150 -3.301 -0.165 1.00 0.00 C ATOM 47 C GLU A 4 14.351 -4.113 0.338 1.00 0.00 C ATOM 48 O GLU A 4 15.467 -3.920 -0.137 1.00 0.00 O ATOM 49 CB GLU A 4 12.661 -2.270 0.867 1.00 0.00 C ATOM 50 CG GLU A 4 13.721 -1.220 1.205 1.00 0.00 C ATOM 51 CD GLU A 4 13.163 -0.171 2.185 1.00 0.00 C ATOM 52 OE1 GLU A 4 13.173 -0.419 3.417 1.00 0.00 O ATOM 53 OE2 GLU A 4 12.707 0.910 1.736 1.00 0.00 O ATOM 0 H GLU A 4 11.450 -4.430 0.279 1.00 0.00 H new ATOM 0 HA GLU A 4 13.495 -2.763 -1.048 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.772 -1.771 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.366 -2.788 1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.593 -1.706 1.644 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.056 -0.728 0.292 1.00 0.00 H new ATOM 60 N GLN A 5 14.128 -5.056 1.257 1.00 0.00 N ATOM 61 CA GLN A 5 15.193 -5.762 1.985 1.00 0.00 C ATOM 62 C GLN A 5 16.098 -6.627 1.084 1.00 0.00 C ATOM 63 O GLN A 5 17.300 -6.701 1.336 1.00 0.00 O ATOM 64 CB GLN A 5 14.534 -6.575 3.113 1.00 0.00 C ATOM 65 CG GLN A 5 15.552 -7.312 3.999 1.00 0.00 C ATOM 66 CD GLN A 5 14.952 -7.890 5.279 1.00 0.00 C ATOM 67 OE1 GLN A 5 13.872 -7.537 5.739 1.00 0.00 O ATOM 68 NE2 GLN A 5 15.663 -8.780 5.939 1.00 0.00 N ATOM 0 H GLN A 5 13.190 -5.357 1.522 1.00 0.00 H new ATOM 0 HA GLN A 5 15.878 -5.025 2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 5 13.938 -5.907 3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 5 13.848 -7.301 2.677 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.003 -8.120 3.423 1.00 0.00 H new ATOM 0 HG3 GLN A 5 16.354 -6.624 4.264 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.564 -9.086 5.572 1.00 0.00 H new ATOM 0 HE22 GLN A 5 15.313 -9.163 6.817 1.00 0.00 H new ATOM 77 N CYS A 6 15.556 -7.226 0.017 1.00 0.00 N ATOM 78 CA CYS A 6 16.329 -8.039 -0.935 1.00 0.00 C ATOM 79 C CYS A 6 16.786 -7.284 -2.196 1.00 0.00 C ATOM 80 O CYS A 6 17.618 -7.814 -2.934 1.00 0.00 O ATOM 81 CB CYS A 6 15.538 -9.305 -1.295 1.00 0.00 C ATOM 82 SG CYS A 6 15.195 -10.440 0.077 1.00 0.00 S ATOM 0 H CYS A 6 14.564 -7.161 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 6 17.255 -8.311 -0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 6 14.589 -9.004 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.089 -9.849 -2.062 1.00 0.00 H new ATOM 87 N CYS A 7 16.285 -6.066 -2.439 1.00 0.00 N ATOM 88 CA CYS A 7 16.664 -5.251 -3.604 1.00 0.00 C ATOM 89 C CYS A 7 17.652 -4.123 -3.244 1.00 0.00 C ATOM 90 O CYS A 7 18.551 -3.812 -4.031 1.00 0.00 O ATOM 91 CB CYS A 7 15.387 -4.792 -4.328 1.00 0.00 C ATOM 92 SG CYS A 7 15.684 -3.962 -5.924 1.00 0.00 S ATOM 0 H CYS A 7 15.602 -5.615 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 7 17.233 -5.857 -4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.748 -5.659 -4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.838 -4.113 -3.676 1.00 0.00 H new ATOM 97 N THR A 8 17.569 -3.563 -2.029 1.00 0.00 N ATOM 98 CA THR A 8 18.517 -2.549 -1.506 1.00 0.00 C ATOM 99 C THR A 8 19.713 -3.143 -0.751 1.00 0.00 C ATOM 100 O THR A 8 20.709 -2.449 -0.529 1.00 0.00 O ATOM 101 CB THR A 8 17.817 -1.513 -0.613 1.00 0.00 C ATOM 102 OG1 THR A 8 17.348 -2.096 0.585 1.00 0.00 O ATOM 103 CG2 THR A 8 16.631 -0.835 -1.305 1.00 0.00 C ATOM 0 H THR A 8 16.832 -3.801 -1.365 1.00 0.00 H new ATOM 0 HA THR A 8 18.907 -2.058 -2.398 1.00 0.00 H new ATOM 0 HB THR A 8 18.576 -0.761 -0.397 1.00 0.00 H new ATOM 0 HG1 THR A 8 16.662 -2.764 0.377 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.177 -0.114 -0.625 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.978 -0.320 -2.201 1.00 0.00 H new ATOM 0 HG23 THR A 8 15.893 -1.587 -1.582 1.00 0.00 H new ATOM 111 N SER A 9 19.644 -4.426 -0.379 1.00 0.00 N ATOM 112 CA SER A 9 20.693 -5.202 0.309 1.00 0.00 C ATOM 113 C SER A 9 20.710 -6.659 -0.178 1.00 0.00 C ATOM 114 O SER A 9 19.766 -7.112 -0.833 1.00 0.00 O ATOM 115 CB SER A 9 20.462 -5.184 1.830 1.00 0.00 C ATOM 116 OG SER A 9 20.695 -3.895 2.379 1.00 0.00 O ATOM 0 H SER A 9 18.810 -4.986 -0.558 1.00 0.00 H new ATOM 0 HA SER A 9 21.652 -4.739 0.078 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.440 -5.493 2.047 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.122 -5.908 2.307 1.00 0.00 H new ATOM 0 HG SER A 9 20.538 -3.918 3.346 1.00 0.00 H new ATOM 122 N ILE A 10 21.768 -7.413 0.151 1.00 0.00 N ATOM 123 CA ILE A 10 21.850 -8.854 -0.140 1.00 0.00 C ATOM 124 C ILE A 10 20.783 -9.665 0.613 1.00 0.00 C ATOM 125 O ILE A 10 20.484 -9.389 1.780 1.00 0.00 O ATOM 126 CB ILE A 10 23.255 -9.445 0.139 1.00 0.00 C ATOM 127 CG1 ILE A 10 23.778 -9.141 1.564 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.254 -8.986 -0.933 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.052 -9.908 1.942 1.00 0.00 C ATOM 0 H ILE A 10 22.591 -7.043 0.626 1.00 0.00 H new ATOM 0 HA ILE A 10 21.657 -8.940 -1.209 1.00 0.00 H new ATOM 0 HB ILE A 10 23.154 -10.529 0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.973 -8.072 1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 10 22.996 -9.380 2.285 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.235 -9.410 -0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 10 23.917 -9.323 -1.913 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.320 -7.898 -0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.352 -9.638 2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 10 24.859 -10.980 1.894 1.00 0.00 H new ATOM 0 HD13 ILE A 10 25.851 -9.651 1.246 1.00 0.00 H new ATOM 141 N CYS A 11 20.273 -10.717 -0.034 1.00 0.00 N ATOM 142 CA CYS A 11 19.425 -11.745 0.573 1.00 0.00 C ATOM 143 C CYS A 11 20.004 -13.160 0.423 1.00 0.00 C ATOM 144 O CYS A 11 20.759 -13.464 -0.503 1.00 0.00 O ATOM 145 CB CYS A 11 17.985 -11.634 0.054 1.00 0.00 C ATOM 146 SG CYS A 11 16.956 -10.559 1.084 1.00 0.00 S ATOM 0 H CYS A 11 20.445 -10.881 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 11 19.403 -11.560 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 11 17.999 -11.249 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 11 17.539 -12.628 0.014 1.00 0.00 H new ATOM 151 N SER A 12 19.615 -14.009 1.375 1.00 0.00 N ATOM 152 CA SER A 12 19.908 -15.442 1.481 1.00 0.00 C ATOM 153 C SER A 12 18.712 -16.141 2.148 1.00 0.00 C ATOM 154 O SER A 12 17.837 -15.462 2.693 1.00 0.00 O ATOM 155 CB SER A 12 21.200 -15.643 2.282 1.00 0.00 C ATOM 156 OG SER A 12 21.538 -17.020 2.375 1.00 0.00 O ATOM 0 H SER A 12 19.041 -13.688 2.155 1.00 0.00 H new ATOM 0 HA SER A 12 20.059 -15.879 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 12 22.015 -15.097 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.079 -15.227 3.282 1.00 0.00 H new ATOM 0 HG SER A 12 22.366 -17.120 2.889 1.00 0.00 H new ATOM 162 N LEU A 13 18.645 -17.476 2.122 1.00 0.00 N ATOM 163 CA LEU A 13 17.466 -18.250 2.548 1.00 0.00 C ATOM 164 C LEU A 13 16.957 -17.900 3.956 1.00 0.00 C ATOM 165 O LEU A 13 15.748 -17.828 4.163 1.00 0.00 O ATOM 166 CB LEU A 13 17.708 -19.765 2.372 1.00 0.00 C ATOM 167 CG LEU A 13 18.595 -20.493 3.402 1.00 0.00 C ATOM 168 CD1 LEU A 13 18.641 -21.984 3.063 1.00 0.00 C ATOM 169 CD2 LEU A 13 20.035 -19.985 3.428 1.00 0.00 C ATOM 0 H LEU A 13 19.417 -18.061 1.801 1.00 0.00 H new ATOM 0 HA LEU A 13 16.654 -17.954 1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 13 16.736 -20.257 2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.150 -19.918 1.387 1.00 0.00 H new ATOM 0 HG LEU A 13 18.150 -20.303 4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.267 -22.503 3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 13 17.632 -22.396 3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.057 -22.117 2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 20.603 -20.540 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.489 -20.127 2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 13 20.042 -18.925 3.681 1.00 0.00 H new ATOM 181 N TYR A 14 17.853 -17.580 4.892 1.00 0.00 N ATOM 182 CA TYR A 14 17.498 -17.207 6.268 1.00 0.00 C ATOM 183 C TYR A 14 16.743 -15.868 6.368 1.00 0.00 C ATOM 184 O TYR A 14 15.993 -15.652 7.321 1.00 0.00 O ATOM 185 CB TYR A 14 18.778 -17.189 7.118 1.00 0.00 C ATOM 186 CG TYR A 14 19.656 -18.430 7.011 1.00 0.00 C ATOM 187 CD1 TYR A 14 19.088 -19.720 7.117 1.00 0.00 C ATOM 188 CD2 TYR A 14 21.046 -18.296 6.814 1.00 0.00 C ATOM 189 CE1 TYR A 14 19.907 -20.864 7.031 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.866 -19.438 6.729 1.00 0.00 C ATOM 191 CZ TYR A 14 21.299 -20.727 6.838 1.00 0.00 C ATOM 192 OH TYR A 14 22.082 -21.837 6.751 1.00 0.00 O ATOM 0 H TYR A 14 18.858 -17.572 4.716 1.00 0.00 H new ATOM 0 HA TYR A 14 16.801 -17.954 6.648 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.371 -16.320 6.832 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.497 -17.053 8.162 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.024 -19.829 7.264 1.00 0.00 H new ATOM 0 HD2 TYR A 14 21.484 -17.313 6.728 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.469 -21.848 7.113 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.930 -19.328 6.580 1.00 0.00 H new ATOM 0 HH TYR A 14 23.015 -21.569 6.617 1.00 0.00 H new ATOM 202 N GLN A 15 16.887 -14.984 5.370 1.00 0.00 N ATOM 203 CA GLN A 15 16.076 -13.771 5.215 1.00 0.00 C ATOM 204 C GLN A 15 14.754 -14.055 4.484 1.00 0.00 C ATOM 205 O GLN A 15 13.732 -13.503 4.883 1.00 0.00 O ATOM 206 CB GLN A 15 16.872 -12.671 4.497 1.00 0.00 C ATOM 207 CG GLN A 15 18.002 -12.108 5.376 1.00 0.00 C ATOM 208 CD GLN A 15 18.637 -10.879 4.728 1.00 0.00 C ATOM 209 OE1 GLN A 15 18.076 -9.790 4.732 1.00 0.00 O ATOM 210 NE2 GLN A 15 19.799 -11.006 4.125 1.00 0.00 N ATOM 0 H GLN A 15 17.585 -15.096 4.634 1.00 0.00 H new ATOM 0 HA GLN A 15 15.824 -13.418 6.215 1.00 0.00 H new ATOM 0 HB2 GLN A 15 17.295 -13.072 3.576 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.198 -11.863 4.212 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.607 -11.844 6.357 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.761 -12.874 5.534 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.273 -11.909 4.117 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.226 -10.201 3.666 1.00 0.00 H new ATOM 219 N LEU A 16 14.728 -14.942 3.478 1.00 0.00 N ATOM 220 CA LEU A 16 13.470 -15.346 2.822 1.00 0.00 C ATOM 221 C LEU A 16 12.519 -16.048 3.809 1.00 0.00 C ATOM 222 O LEU A 16 11.330 -15.731 3.853 1.00 0.00 O ATOM 223 CB LEU A 16 13.745 -16.241 1.595 1.00 0.00 C ATOM 224 CG LEU A 16 14.233 -15.581 0.286 1.00 0.00 C ATOM 225 CD1 LEU A 16 13.408 -14.361 -0.115 1.00 0.00 C ATOM 226 CD2 LEU A 16 15.700 -15.163 0.313 1.00 0.00 C ATOM 0 H LEU A 16 15.561 -15.394 3.100 1.00 0.00 H new ATOM 0 HA LEU A 16 12.977 -14.438 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.488 -16.983 1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.826 -16.782 1.369 1.00 0.00 H new ATOM 0 HG LEU A 16 14.104 -16.373 -0.452 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.802 -13.944 -1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.369 -14.657 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.463 -13.610 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.966 -14.708 -0.641 1.00 0.00 H new ATOM 0 HD22 LEU A 16 15.858 -14.442 1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.325 -16.039 0.484 1.00 0.00 H new ATOM 238 N GLU A 17 13.043 -16.936 4.661 1.00 0.00 N ATOM 239 CA GLU A 17 12.282 -17.657 5.695 1.00 0.00 C ATOM 240 C GLU A 17 11.659 -16.738 6.766 1.00 0.00 C ATOM 241 O GLU A 17 10.734 -17.151 7.466 1.00 0.00 O ATOM 242 CB GLU A 17 13.172 -18.716 6.370 1.00 0.00 C ATOM 243 CG GLU A 17 13.458 -19.908 5.446 1.00 0.00 C ATOM 244 CD GLU A 17 14.179 -21.048 6.190 1.00 0.00 C ATOM 245 OE1 GLU A 17 15.294 -20.839 6.727 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.616 -22.170 6.228 1.00 0.00 O ATOM 0 H GLU A 17 14.033 -17.181 4.653 1.00 0.00 H new ATOM 0 HA GLU A 17 11.451 -18.135 5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.114 -18.258 6.671 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.686 -19.071 7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.521 -20.280 5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.069 -19.578 4.606 1.00 0.00 H new ATOM 253 N ASN A 18 12.115 -15.486 6.882 1.00 0.00 N ATOM 254 CA ASN A 18 11.545 -14.496 7.796 1.00 0.00 C ATOM 255 C ASN A 18 10.126 -14.046 7.378 1.00 0.00 C ATOM 256 O ASN A 18 9.351 -13.602 8.227 1.00 0.00 O ATOM 257 CB ASN A 18 12.506 -13.297 7.857 1.00 0.00 C ATOM 258 CG ASN A 18 12.184 -12.327 8.984 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.873 -12.707 10.105 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.285 -11.042 8.730 1.00 0.00 N ATOM 0 H ASN A 18 12.900 -15.130 6.336 1.00 0.00 H new ATOM 0 HA ASN A 18 11.434 -14.950 8.781 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.525 -13.663 7.981 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.472 -12.764 6.907 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.104 -10.361 9.467 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.544 -10.726 7.796 1.00 0.00 H new ATOM 267 N TYR A 19 9.772 -14.163 6.092 1.00 0.00 N ATOM 268 CA TYR A 19 8.478 -13.701 5.564 1.00 0.00 C ATOM 269 C TYR A 19 7.383 -14.783 5.571 1.00 0.00 C ATOM 270 O TYR A 19 6.199 -14.467 5.693 1.00 0.00 O ATOM 271 CB TYR A 19 8.666 -13.162 4.138 1.00 0.00 C ATOM 272 CG TYR A 19 9.878 -12.268 3.923 1.00 0.00 C ATOM 273 CD1 TYR A 19 10.064 -11.101 4.694 1.00 0.00 C ATOM 274 CD2 TYR A 19 10.835 -12.628 2.954 1.00 0.00 C ATOM 275 CE1 TYR A 19 11.219 -10.311 4.511 1.00 0.00 C ATOM 276 CE2 TYR A 19 11.997 -11.851 2.786 1.00 0.00 C ATOM 277 CZ TYR A 19 12.196 -10.696 3.568 1.00 0.00 C ATOM 278 OH TYR A 19 13.310 -9.939 3.391 1.00 0.00 O ATOM 0 H TYR A 19 10.376 -14.582 5.384 1.00 0.00 H new ATOM 0 HA TYR A 19 8.134 -12.912 6.233 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.737 -14.009 3.456 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.772 -12.604 3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.322 -10.812 5.424 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.677 -13.502 2.339 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.355 -9.411 5.093 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.738 -12.141 2.056 1.00 0.00 H new ATOM 0 HH TYR A 19 13.878 -10.348 2.705 1.00 0.00 H new ATOM 288 N CYS A 20 7.777 -16.047 5.426 1.00 0.00 N ATOM 289 CA CYS A 20 6.901 -17.194 5.181 1.00 0.00 C ATOM 290 C CYS A 20 5.940 -17.568 6.325 1.00 0.00 C ATOM 291 O CYS A 20 6.190 -17.288 7.500 1.00 0.00 O ATOM 292 CB CYS A 20 7.769 -18.409 4.849 1.00 0.00 C ATOM 293 SG CYS A 20 9.125 -18.077 3.707 1.00 0.00 S ATOM 0 H CYS A 20 8.760 -16.313 5.478 1.00 0.00 H new ATOM 0 HA CYS A 20 6.256 -16.892 4.356 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.182 -18.808 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.135 -19.186 4.422 1.00 0.00 H new ATOM 373 N GLN B 4 23.207 -12.246 -2.709 1.00 0.00 N ATOM 374 CA GLN B 4 23.050 -11.314 -3.832 1.00 0.00 C ATOM 375 C GLN B 4 21.815 -10.413 -3.674 1.00 0.00 C ATOM 376 O GLN B 4 20.925 -10.706 -2.874 1.00 0.00 O ATOM 377 CB GLN B 4 22.986 -12.118 -5.143 1.00 0.00 C ATOM 378 CG GLN B 4 21.721 -12.987 -5.293 1.00 0.00 C ATOM 379 CD GLN B 4 21.721 -13.856 -6.552 1.00 0.00 C ATOM 380 OE1 GLN B 4 22.690 -13.969 -7.290 1.00 0.00 O ATOM 381 NE2 GLN B 4 20.623 -14.526 -6.845 1.00 0.00 N ATOM 0 HA GLN B 4 23.912 -10.647 -3.851 1.00 0.00 H new ATOM 0 HB2 GLN B 4 23.039 -11.426 -5.983 1.00 0.00 H new ATOM 0 HB3 GLN B 4 23.864 -12.761 -5.204 1.00 0.00 H new ATOM 0 HG2 GLN B 4 21.626 -13.630 -4.418 1.00 0.00 H new ATOM 0 HG3 GLN B 4 20.845 -12.339 -5.309 1.00 0.00 H new ATOM 0 HE21 GLN B 4 19.802 -14.448 -6.244 1.00 0.00 H new ATOM 0 HE22 GLN B 4 20.595 -15.122 -7.672 1.00 0.00 H new ATOM 390 N HIS B 5 21.757 -9.326 -4.446 1.00 0.00 N ATOM 391 CA HIS B 5 20.545 -8.517 -4.596 1.00 0.00 C ATOM 392 C HIS B 5 19.625 -9.171 -5.640 1.00 0.00 C ATOM 393 O HIS B 5 20.094 -9.706 -6.648 1.00 0.00 O ATOM 394 CB HIS B 5 20.887 -7.079 -5.026 1.00 0.00 C ATOM 395 CG HIS B 5 21.569 -6.220 -3.989 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.212 -4.932 -3.650 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.727 -6.502 -3.314 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.136 -4.442 -2.809 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.073 -5.374 -2.555 1.00 0.00 N ATOM 0 H HIS B 5 22.551 -8.981 -4.986 1.00 0.00 H new ATOM 0 HA HIS B 5 20.037 -8.468 -3.633 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.528 -7.127 -5.907 1.00 0.00 H new ATOM 0 HB3 HIS B 5 19.965 -6.583 -5.330 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.385 -4.435 -3.982 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.277 -7.430 -3.358 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.129 -3.444 -2.396 1.00 0.00 H new ATOM 407 N LEU B 6 18.315 -9.091 -5.412 1.00 0.00 N ATOM 408 CA LEU B 6 17.252 -9.491 -6.338 1.00 0.00 C ATOM 409 C LEU B 6 16.200 -8.379 -6.419 1.00 0.00 C ATOM 410 O LEU B 6 15.980 -7.672 -5.442 1.00 0.00 O ATOM 411 CB LEU B 6 16.580 -10.807 -5.891 1.00 0.00 C ATOM 412 CG LEU B 6 17.524 -11.996 -5.618 1.00 0.00 C ATOM 413 CD1 LEU B 6 17.954 -12.068 -4.147 1.00 0.00 C ATOM 414 CD2 LEU B 6 16.800 -13.305 -5.903 1.00 0.00 C ATOM 0 H LEU B 6 17.946 -8.728 -4.533 1.00 0.00 H new ATOM 0 HA LEU B 6 17.699 -9.656 -7.318 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.008 -10.609 -4.985 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.867 -11.105 -6.659 1.00 0.00 H new ATOM 0 HG LEU B 6 18.394 -11.850 -6.259 1.00 0.00 H new ATOM 0 HD11 LEU B 6 18.618 -12.921 -4.003 1.00 0.00 H new ATOM 0 HD12 LEU B 6 18.477 -11.151 -3.876 1.00 0.00 H new ATOM 0 HD13 LEU B 6 17.073 -12.183 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU B 6 17.471 -14.142 -5.709 1.00 0.00 H new ATOM 0 HD22 LEU B 6 15.925 -13.385 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU B 6 16.485 -13.327 -6.946 1.00 0.00 H new ATOM 426 N CYS B 7 15.499 -8.242 -7.541 1.00 0.00 N ATOM 427 CA CYS B 7 14.352 -7.335 -7.661 1.00 0.00 C ATOM 428 C CYS B 7 13.294 -7.932 -8.610 1.00 0.00 C ATOM 429 O CYS B 7 13.548 -8.939 -9.284 1.00 0.00 O ATOM 430 CB CYS B 7 14.842 -5.947 -8.106 1.00 0.00 C ATOM 431 SG CYS B 7 14.162 -4.550 -7.162 1.00 0.00 S ATOM 0 H CYS B 7 15.708 -8.756 -8.397 1.00 0.00 H new ATOM 0 HA CYS B 7 13.865 -7.214 -6.693 1.00 0.00 H new ATOM 0 HB2 CYS B 7 15.929 -5.921 -8.031 1.00 0.00 H new ATOM 0 HB3 CYS B 7 14.592 -5.811 -9.158 1.00 0.00 H new ATOM 436 N GLY B 8 12.098 -7.336 -8.664 1.00 0.00 N ATOM 437 CA GLY B 8 11.005 -7.799 -9.530 1.00 0.00 C ATOM 438 C GLY B 8 10.583 -9.248 -9.245 1.00 0.00 C ATOM 439 O GLY B 8 10.420 -9.643 -8.090 1.00 0.00 O ATOM 0 H GLY B 8 11.859 -6.516 -8.107 1.00 0.00 H new ATOM 0 HA2 GLY B 8 10.144 -7.144 -9.400 1.00 0.00 H new ATOM 0 HA3 GLY B 8 11.314 -7.715 -10.572 1.00 0.00 H new ATOM 443 N SER B 9 10.428 -10.062 -10.291 1.00 0.00 N ATOM 444 CA SER B 9 9.997 -11.460 -10.157 1.00 0.00 C ATOM 445 C SER B 9 11.069 -12.407 -9.603 1.00 0.00 C ATOM 446 O SER B 9 10.705 -13.401 -8.981 1.00 0.00 O ATOM 447 CB SER B 9 9.461 -11.991 -11.485 1.00 0.00 C ATOM 448 OG SER B 9 10.433 -11.880 -12.516 1.00 0.00 O ATOM 0 H SER B 9 10.597 -9.774 -11.255 1.00 0.00 H new ATOM 0 HA SER B 9 9.201 -11.443 -9.413 1.00 0.00 H new ATOM 0 HB2 SER B 9 9.167 -13.034 -11.370 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.565 -11.437 -11.766 1.00 0.00 H new ATOM 0 HG SER B 9 10.063 -12.229 -13.354 1.00 0.00 H new ATOM 454 N HIS B 10 12.372 -12.116 -9.730 1.00 0.00 N ATOM 455 CA HIS B 10 13.424 -12.956 -9.121 1.00 0.00 C ATOM 456 C HIS B 10 13.414 -12.892 -7.584 1.00 0.00 C ATOM 457 O HIS B 10 13.689 -13.882 -6.908 1.00 0.00 O ATOM 458 CB HIS B 10 14.807 -12.561 -9.649 1.00 0.00 C ATOM 459 CG HIS B 10 15.022 -12.875 -11.105 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.781 -14.073 -11.740 1.00 0.00 N ATOM 461 CD2 HIS B 10 15.569 -12.028 -12.031 1.00 0.00 C ATOM 462 CE1 HIS B 10 15.156 -13.947 -13.025 1.00 0.00 C ATOM 463 NE2 HIS B 10 15.643 -12.711 -13.254 1.00 0.00 N ATOM 0 H HIS B 10 12.725 -11.310 -10.246 1.00 0.00 H new ATOM 0 HA HIS B 10 13.206 -13.985 -9.408 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.951 -11.492 -9.494 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.568 -13.074 -9.062 1.00 0.00 H new ATOM 0 HD1 HIS B 10 14.387 -14.910 -11.310 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.888 -11.012 -11.851 1.00 0.00 H new ATOM 0 HE1 HIS B 10 15.078 -14.726 -13.769 1.00 0.00 H new ATOM 471 N LEU B 11 13.037 -11.739 -7.034 1.00 0.00 N ATOM 472 CA LEU B 11 12.852 -11.529 -5.597 1.00 0.00 C ATOM 473 C LEU B 11 11.668 -12.357 -5.047 1.00 0.00 C ATOM 474 O LEU B 11 11.758 -12.903 -3.947 1.00 0.00 O ATOM 475 CB LEU B 11 12.744 -10.006 -5.425 1.00 0.00 C ATOM 476 CG LEU B 11 12.389 -9.488 -4.025 1.00 0.00 C ATOM 477 CD1 LEU B 11 12.995 -8.096 -3.849 1.00 0.00 C ATOM 478 CD2 LEU B 11 10.872 -9.358 -3.848 1.00 0.00 C ATOM 0 H LEU B 11 12.847 -10.904 -7.588 1.00 0.00 H new ATOM 0 HA LEU B 11 13.684 -11.895 -4.995 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.696 -9.563 -5.719 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.992 -9.638 -6.123 1.00 0.00 H new ATOM 0 HG LEU B 11 12.778 -10.195 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU B 11 12.750 -7.715 -2.857 1.00 0.00 H new ATOM 0 HD12 LEU B 11 14.078 -8.154 -3.958 1.00 0.00 H new ATOM 0 HD13 LEU B 11 12.590 -7.424 -4.606 1.00 0.00 H new ATOM 0 HD21 LEU B 11 10.653 -8.989 -2.846 1.00 0.00 H new ATOM 0 HD22 LEU B 11 10.478 -8.660 -4.586 1.00 0.00 H new ATOM 0 HD23 LEU B 11 10.405 -10.333 -3.986 1.00 0.00 H new ATOM 490 N VAL B 12 10.609 -12.535 -5.842 1.00 0.00 N ATOM 491 CA VAL B 12 9.491 -13.462 -5.566 1.00 0.00 C ATOM 492 C VAL B 12 9.920 -14.921 -5.782 1.00 0.00 C ATOM 493 O VAL B 12 9.567 -15.784 -4.985 1.00 0.00 O ATOM 494 CB VAL B 12 8.282 -13.113 -6.467 1.00 0.00 C ATOM 495 CG1 VAL B 12 7.076 -14.033 -6.233 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.811 -11.669 -6.229 1.00 0.00 C ATOM 0 H VAL B 12 10.496 -12.028 -6.720 1.00 0.00 H new ATOM 0 HA VAL B 12 9.199 -13.350 -4.522 1.00 0.00 H new ATOM 0 HB VAL B 12 8.639 -13.244 -7.488 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.260 -13.739 -6.893 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.359 -15.064 -6.443 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.751 -13.950 -5.196 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.961 -11.452 -6.876 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.514 -11.550 -5.187 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.624 -10.979 -6.455 1.00 0.00 H new ATOM 506 N GLU B 13 10.720 -15.206 -6.813 1.00 0.00 N ATOM 507 CA GLU B 13 11.223 -16.544 -7.156 1.00 0.00 C ATOM 508 C GLU B 13 12.107 -17.143 -6.046 1.00 0.00 C ATOM 509 O GLU B 13 11.989 -18.332 -5.756 1.00 0.00 O ATOM 510 CB GLU B 13 11.984 -16.446 -8.488 1.00 0.00 C ATOM 511 CG GLU B 13 12.514 -17.771 -9.049 1.00 0.00 C ATOM 512 CD GLU B 13 13.137 -17.581 -10.452 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.838 -16.569 -10.699 1.00 0.00 O ATOM 514 OE2 GLU B 13 12.931 -18.460 -11.324 1.00 0.00 O ATOM 0 H GLU B 13 11.049 -14.487 -7.457 1.00 0.00 H new ATOM 0 HA GLU B 13 10.378 -17.224 -7.258 1.00 0.00 H new ATOM 0 HB2 GLU B 13 11.324 -15.996 -9.230 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.826 -15.766 -8.356 1.00 0.00 H new ATOM 0 HG2 GLU B 13 13.261 -18.182 -8.370 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.701 -18.495 -9.105 1.00 0.00 H new ATOM 521 N ALA B 14 12.930 -16.339 -5.365 1.00 0.00 N ATOM 522 CA ALA B 14 13.686 -16.788 -4.195 1.00 0.00 C ATOM 523 C ALA B 14 12.755 -17.212 -3.037 1.00 0.00 C ATOM 524 O ALA B 14 12.916 -18.299 -2.480 1.00 0.00 O ATOM 525 CB ALA B 14 14.653 -15.680 -3.775 1.00 0.00 C ATOM 0 H ALA B 14 13.089 -15.362 -5.610 1.00 0.00 H new ATOM 0 HA ALA B 14 14.258 -17.677 -4.459 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.222 -16.004 -2.903 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.338 -15.464 -4.595 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.090 -14.780 -3.526 1.00 0.00 H new ATOM 531 N LEU B 15 11.730 -16.412 -2.727 1.00 0.00 N ATOM 532 CA LEU B 15 10.688 -16.749 -1.754 1.00 0.00 C ATOM 533 C LEU B 15 9.878 -17.988 -2.190 1.00 0.00 C ATOM 534 O LEU B 15 9.536 -18.817 -1.350 1.00 0.00 O ATOM 535 CB LEU B 15 9.823 -15.488 -1.519 1.00 0.00 C ATOM 536 CG LEU B 15 8.816 -15.572 -0.357 1.00 0.00 C ATOM 537 CD1 LEU B 15 9.468 -16.001 0.959 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.134 -14.226 -0.115 1.00 0.00 C ATOM 0 H LEU B 15 11.600 -15.495 -3.154 1.00 0.00 H new ATOM 0 HA LEU B 15 11.134 -17.039 -0.803 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.488 -14.643 -1.338 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.274 -15.271 -2.435 1.00 0.00 H new ATOM 0 HG LEU B 15 8.088 -16.324 -0.660 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.712 -16.043 1.743 1.00 0.00 H new ATOM 0 HD12 LEU B 15 9.920 -16.985 0.837 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.237 -15.280 1.236 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.429 -14.319 0.711 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.886 -13.476 0.132 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.600 -13.922 -1.015 1.00 0.00 H new ATOM 550 N TYR B 16 9.664 -18.187 -3.494 1.00 0.00 N ATOM 551 CA TYR B 16 9.020 -19.382 -4.055 1.00 0.00 C ATOM 552 C TYR B 16 9.887 -20.642 -3.870 1.00 0.00 C ATOM 553 O TYR B 16 9.382 -21.692 -3.479 1.00 0.00 O ATOM 554 CB TYR B 16 8.692 -19.160 -5.542 1.00 0.00 C ATOM 555 CG TYR B 16 7.457 -19.896 -6.035 1.00 0.00 C ATOM 556 CD1 TYR B 16 7.426 -21.304 -6.101 1.00 0.00 C ATOM 557 CD2 TYR B 16 6.322 -19.157 -6.432 1.00 0.00 C ATOM 558 CE1 TYR B 16 6.262 -21.968 -6.540 1.00 0.00 C ATOM 559 CE2 TYR B 16 5.158 -19.818 -6.876 1.00 0.00 C ATOM 560 CZ TYR B 16 5.128 -21.229 -6.934 1.00 0.00 C ATOM 561 OH TYR B 16 4.010 -21.879 -7.364 1.00 0.00 O ATOM 0 H TYR B 16 9.939 -17.509 -4.205 1.00 0.00 H new ATOM 0 HA TYR B 16 8.092 -19.547 -3.508 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.556 -18.092 -5.715 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.548 -19.473 -6.140 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.296 -21.876 -5.814 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.345 -18.078 -6.396 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.239 -23.047 -6.575 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.291 -19.246 -7.171 1.00 0.00 H new ATOM 0 HH TYR B 16 3.320 -21.224 -7.596 1.00 0.00 H new ATOM 571 N LEU B 17 11.198 -20.558 -4.100 1.00 0.00 N ATOM 572 CA LEU B 17 12.097 -21.710 -3.964 1.00 0.00 C ATOM 573 C LEU B 17 12.408 -22.056 -2.498 1.00 0.00 C ATOM 574 O LEU B 17 12.632 -23.223 -2.175 1.00 0.00 O ATOM 575 CB LEU B 17 13.388 -21.451 -4.768 1.00 0.00 C ATOM 576 CG LEU B 17 13.193 -21.435 -6.297 1.00 0.00 C ATOM 577 CD1 LEU B 17 14.450 -20.889 -6.973 1.00 0.00 C ATOM 578 CD2 LEU B 17 12.921 -22.837 -6.851 1.00 0.00 C ATOM 0 H LEU B 17 11.666 -19.697 -4.384 1.00 0.00 H new ATOM 0 HA LEU B 17 11.586 -22.583 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.809 -20.495 -4.458 1.00 0.00 H new ATOM 0 HB3 LEU B 17 14.119 -22.219 -4.515 1.00 0.00 H new ATOM 0 HG LEU B 17 12.332 -20.801 -6.507 1.00 0.00 H new ATOM 0 HD11 LEU B 17 14.307 -20.880 -8.054 1.00 0.00 H new ATOM 0 HD12 LEU B 17 14.640 -19.874 -6.623 1.00 0.00 H new ATOM 0 HD13 LEU B 17 15.301 -21.523 -6.725 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.789 -22.782 -7.932 1.00 0.00 H new ATOM 0 HD22 LEU B 17 13.764 -23.489 -6.621 1.00 0.00 H new ATOM 0 HD23 LEU B 17 12.016 -23.239 -6.395 1.00 0.00 H new ATOM 590 N VAL B 18 12.380 -21.065 -1.600 1.00 0.00 N ATOM 591 CA VAL B 18 12.589 -21.242 -0.155 1.00 0.00 C ATOM 592 C VAL B 18 11.298 -21.663 0.573 1.00 0.00 C ATOM 593 O VAL B 18 11.372 -22.403 1.559 1.00 0.00 O ATOM 594 CB VAL B 18 13.232 -19.964 0.434 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.401 -20.036 1.951 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.649 -19.761 -0.137 1.00 0.00 C ATOM 0 H VAL B 18 12.208 -20.094 -1.862 1.00 0.00 H new ATOM 0 HA VAL B 18 13.282 -22.068 0.004 1.00 0.00 H new ATOM 0 HB VAL B 18 12.557 -19.150 0.169 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.857 -19.113 2.311 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.426 -20.166 2.420 1.00 0.00 H new ATOM 0 HG13 VAL B 18 14.042 -20.880 2.206 1.00 0.00 H new ATOM 0 HG21 VAL B 18 15.087 -18.858 0.288 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.270 -20.620 0.118 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.594 -19.662 -1.221 1.00 0.00 H new ATOM 606 N CYS B 19 10.116 -21.242 0.105 1.00 0.00 N ATOM 607 CA CYS B 19 8.848 -21.395 0.837 1.00 0.00 C ATOM 608 C CYS B 19 7.574 -21.676 0.013 1.00 0.00 C ATOM 609 O CYS B 19 6.492 -21.769 0.592 1.00 0.00 O ATOM 610 CB CYS B 19 8.620 -20.116 1.630 1.00 0.00 C ATOM 611 SG CYS B 19 9.671 -19.915 3.086 1.00 0.00 S ATOM 0 H CYS B 19 10.010 -20.782 -0.799 1.00 0.00 H new ATOM 0 HA CYS B 19 8.983 -22.294 1.439 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.777 -19.264 0.968 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.578 -20.085 1.947 1.00 0.00 H new ATOM 616 N GLY B 20 7.653 -21.826 -1.303 1.00 0.00 N ATOM 617 CA GLY B 20 6.480 -21.987 -2.191 1.00 0.00 C ATOM 618 C GLY B 20 5.554 -23.176 -1.881 1.00 0.00 C ATOM 619 O GLY B 20 4.384 -23.156 -2.264 1.00 0.00 O ATOM 0 H GLY B 20 8.542 -21.841 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.889 -21.072 -2.148 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.837 -22.088 -3.216 1.00 0.00 H new ATOM 623 N GLU B 21 6.039 -24.182 -1.140 1.00 0.00 N ATOM 624 CA GLU B 21 5.255 -25.332 -0.638 1.00 0.00 C ATOM 625 C GLU B 21 4.908 -25.239 0.869 1.00 0.00 C ATOM 626 O GLU B 21 4.118 -26.037 1.383 1.00 0.00 O ATOM 627 CB GLU B 21 6.004 -26.639 -0.953 1.00 0.00 C ATOM 628 CG GLU B 21 6.226 -26.854 -2.457 1.00 0.00 C ATOM 629 CD GLU B 21 6.857 -28.233 -2.727 1.00 0.00 C ATOM 630 OE1 GLU B 21 8.107 -28.353 -2.676 1.00 0.00 O ATOM 631 OE2 GLU B 21 6.111 -29.206 -2.998 1.00 0.00 O ATOM 0 H GLU B 21 7.019 -24.224 -0.861 1.00 0.00 H new ATOM 0 HA GLU B 21 4.296 -25.318 -1.157 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.969 -26.630 -0.446 1.00 0.00 H new ATOM 0 HB3 GLU B 21 5.441 -27.481 -0.550 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.275 -26.775 -2.984 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.874 -26.070 -2.849 1.00 0.00 H new ATOM 638 N ARG B 22 5.484 -24.257 1.578 1.00 0.00 N ATOM 639 CA ARG B 22 5.352 -23.973 3.020 1.00 0.00 C ATOM 640 C ARG B 22 4.465 -22.746 3.322 1.00 0.00 C ATOM 641 O ARG B 22 4.060 -22.539 4.468 1.00 0.00 O ATOM 642 CB ARG B 22 6.794 -23.837 3.531 1.00 0.00 C ATOM 643 CG ARG B 22 6.950 -23.534 5.025 1.00 0.00 C ATOM 644 CD ARG B 22 8.334 -23.961 5.529 1.00 0.00 C ATOM 645 NE ARG B 22 9.450 -23.384 4.751 1.00 0.00 N ATOM 646 CZ ARG B 22 10.670 -23.116 5.184 1.00 0.00 C ATOM 647 NH1 ARG B 22 11.022 -23.198 6.431 1.00 0.00 N ATOM 648 NH2 ARG B 22 11.611 -22.747 4.370 1.00 0.00 N ATOM 0 H ARG B 22 6.104 -23.586 1.124 1.00 0.00 H new ATOM 0 HA ARG B 22 4.826 -24.774 3.540 1.00 0.00 H new ATOM 0 HB2 ARG B 22 7.326 -24.763 3.311 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.286 -23.045 2.966 1.00 0.00 H new ATOM 0 HG2 ARG B 22 6.808 -22.468 5.201 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.177 -24.056 5.589 1.00 0.00 H new ATOM 0 HD2 ARG B 22 8.439 -23.665 6.573 1.00 0.00 H new ATOM 0 HD3 ARG B 22 8.404 -25.048 5.497 1.00 0.00 H new ATOM 0 HE ARG B 22 9.258 -23.169 3.773 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.341 -23.482 7.135 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.979 -22.979 6.706 1.00 0.00 H new ATOM 0 HH21 ARG B 22 11.417 -22.658 3.373 1.00 0.00 H new ATOM 0 HH22 ARG B 22 12.545 -22.546 4.728 1.00 0.00 H new ATOM 662 N GLY B 23 4.133 -21.966 2.293 1.00 0.00 N ATOM 663 CA GLY B 23 3.237 -20.807 2.335 1.00 0.00 C ATOM 664 C GLY B 23 3.984 -19.472 2.327 1.00 0.00 C ATOM 665 O GLY B 23 4.774 -19.182 3.224 1.00 0.00 O ATOM 0 H GLY B 23 4.501 -22.134 1.357 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.563 -20.845 1.479 1.00 0.00 H new ATOM 0 HA3 GLY B 23 2.618 -20.865 3.231 1.00 0.00 H new ATOM 669 N PHE B 24 3.700 -18.637 1.328 1.00 0.00 N ATOM 670 CA PHE B 24 4.262 -17.288 1.173 1.00 0.00 C ATOM 671 C PHE B 24 3.919 -16.319 2.310 1.00 0.00 C ATOM 672 O PHE B 24 4.763 -15.514 2.698 1.00 0.00 O ATOM 673 CB PHE B 24 3.713 -16.679 -0.131 1.00 0.00 C ATOM 674 CG PHE B 24 4.666 -16.774 -1.298 1.00 0.00 C ATOM 675 CD1 PHE B 24 4.837 -17.994 -1.975 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.378 -15.634 -1.709 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.710 -18.067 -3.073 1.00 0.00 C ATOM 678 CE2 PHE B 24 6.261 -15.712 -2.798 1.00 0.00 C ATOM 679 CZ PHE B 24 6.423 -16.926 -3.485 1.00 0.00 C ATOM 0 H PHE B 24 3.053 -18.885 0.579 1.00 0.00 H new ATOM 0 HA PHE B 24 5.345 -17.411 1.172 1.00 0.00 H new ATOM 0 HB2 PHE B 24 2.782 -17.183 -0.392 1.00 0.00 H new ATOM 0 HB3 PHE B 24 3.470 -15.631 0.043 1.00 0.00 H new ATOM 0 HD1 PHE B 24 4.299 -18.873 -1.652 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.246 -14.698 -1.187 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.834 -19.000 -3.602 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.816 -14.838 -3.107 1.00 0.00 H new ATOM 0 HZ PHE B 24 7.094 -16.984 -4.329 1.00 0.00 H new