USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 394 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 23 TYR OH : rot 30:sc= 1.21 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.273 K(o=0.94,f=-0.35) USER MOD Set 2.1: A 10 SER OG : rot -94:sc= 0.316 USER MOD Set 2.2: A 13 SER OG : rot 180:sc= 0.298 USER MOD Single : A 1 ARG N :NH3+ 169:sc= -0.0231 (180deg=-0.145) USER MOD Single : A 20 SER OG : rot 68:sc= 1.15 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0046 X(o=-0.0046,f=0) USER MOD Single : A 25 GLN : amide:sc= -2.91! C(o=-2.9!,f=-2.7!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -29:sc= 0.126 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00204 USER MOD Single : A 31 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.021) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 35 TYR OH : rot 38:sc= 0.0294 USER MOD Single : A 36 SER OG : rot -62:sc= 0.91 USER MOD Single : A 41 ASN : amide:sc= -0.0949 K(o=-0.095,f=-4.8!) USER MOD Single : A 43 ASN : amide:sc= 0.133 K(o=0.13,f=-1.5) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0.0602 X(o=0.06,f=-0.35) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.103 -5.823 2.957 1.00 0.00 N ATOM 2 CA ARG A 1 10.730 -5.543 2.526 1.00 0.00 C ATOM 3 C ARG A 1 9.817 -6.598 3.157 1.00 0.00 C ATOM 4 O ARG A 1 9.893 -7.772 2.792 1.00 0.00 O ATOM 5 CB ARG A 1 10.642 -5.399 1.003 1.00 0.00 C ATOM 6 CG ARG A 1 11.192 -6.555 0.144 1.00 0.00 C ATOM 7 CD ARG A 1 12.134 -6.018 -0.942 1.00 0.00 C ATOM 8 NE ARG A 1 13.431 -5.590 -0.389 1.00 0.00 N ATOM 9 CZ ARG A 1 14.353 -4.849 -1.019 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.155 -4.425 -2.259 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.478 -4.518 -0.392 1.00 0.00 N ATOM 0 H1 ARG A 1 12.766 -5.244 2.403 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.204 -5.594 3.966 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.315 -6.830 2.808 1.00 0.00 H new ATOM 0 HA ARG A 1 10.381 -4.573 2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.594 -5.253 0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.171 -4.489 0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.725 -7.265 0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.367 -7.097 -0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.298 -6.790 -1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.661 -5.177 -1.448 1.00 0.00 H new ATOM 0 HE ARG A 1 13.647 -5.886 0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.291 -4.662 -2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.866 -3.862 -2.725 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.638 -4.828 0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.181 -3.954 -0.870 1.00 0.00 H new ATOM 25 N PRO A 2 8.996 -6.215 4.147 1.00 0.00 N ATOM 26 CA PRO A 2 8.119 -7.145 4.854 1.00 0.00 C ATOM 27 C PRO A 2 6.994 -7.710 3.981 1.00 0.00 C ATOM 28 O PRO A 2 6.341 -6.992 3.226 1.00 0.00 O ATOM 29 CB PRO A 2 7.584 -6.346 6.043 1.00 0.00 C ATOM 30 CG PRO A 2 7.564 -4.914 5.513 1.00 0.00 C ATOM 31 CD PRO A 2 8.825 -4.856 4.652 1.00 0.00 C ATOM 0 HA PRO A 2 8.664 -8.036 5.165 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.590 -6.681 6.340 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.227 -6.444 6.917 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.666 -4.711 4.930 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.592 -4.183 6.321 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.714 -4.142 3.836 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.689 -4.540 5.237 1.00 0.00 H new ATOM 39 N ARG A 3 6.673 -8.992 4.159 1.00 0.00 N ATOM 40 CA ARG A 3 5.631 -9.707 3.409 1.00 0.00 C ATOM 41 C ARG A 3 4.233 -9.095 3.483 1.00 0.00 C ATOM 42 O ARG A 3 3.366 -9.457 2.698 1.00 0.00 O ATOM 43 CB ARG A 3 5.601 -11.195 3.800 1.00 0.00 C ATOM 44 CG ARG A 3 4.834 -11.583 5.079 1.00 0.00 C ATOM 45 CD ARG A 3 5.231 -10.812 6.338 1.00 0.00 C ATOM 46 NE ARG A 3 6.672 -10.925 6.604 1.00 0.00 N ATOM 47 CZ ARG A 3 7.417 -10.038 7.264 1.00 0.00 C ATOM 48 NH1 ARG A 3 6.829 -9.067 7.958 1.00 0.00 N ATOM 49 NH2 ARG A 3 8.736 -10.090 7.159 1.00 0.00 N ATOM 0 H ARG A 3 7.142 -9.581 4.847 1.00 0.00 H new ATOM 0 HA ARG A 3 5.921 -9.604 2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.170 -11.752 2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.631 -11.534 3.911 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.769 -11.435 4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.982 -12.647 5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.962 -9.762 6.223 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.671 -11.193 7.192 1.00 0.00 H new ATOM 0 HE ARG A 3 7.145 -11.757 6.252 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.811 -9.003 7.984 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.396 -8.387 8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.174 -10.804 6.577 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.314 -9.416 7.660 1.00 0.00 H new ATOM 63 N PHE A 4 3.966 -8.202 4.436 1.00 0.00 N ATOM 64 CA PHE A 4 2.651 -7.589 4.517 1.00 0.00 C ATOM 65 C PHE A 4 2.541 -6.444 3.496 1.00 0.00 C ATOM 66 O PHE A 4 1.433 -6.060 3.127 1.00 0.00 O ATOM 67 CB PHE A 4 2.364 -7.148 5.956 1.00 0.00 C ATOM 68 CG PHE A 4 3.146 -5.954 6.448 1.00 0.00 C ATOM 69 CD1 PHE A 4 2.845 -4.673 5.956 1.00 0.00 C ATOM 70 CD2 PHE A 4 4.171 -6.120 7.392 1.00 0.00 C ATOM 71 CE1 PHE A 4 3.647 -3.584 6.336 1.00 0.00 C ATOM 72 CE2 PHE A 4 4.928 -5.020 7.823 1.00 0.00 C ATOM 73 CZ PHE A 4 4.681 -3.755 7.270 1.00 0.00 C ATOM 0 H PHE A 4 4.631 -7.895 5.146 1.00 0.00 H new ATOM 0 HA PHE A 4 1.882 -8.316 4.256 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.301 -6.922 6.041 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.565 -7.989 6.620 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.006 -4.527 5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.379 -7.102 7.790 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.467 -2.609 5.907 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.694 -5.146 8.574 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.287 -2.911 7.563 1.00 0.00 H new ATOM 83 N CYS A 5 3.668 -5.884 3.030 1.00 0.00 N ATOM 84 CA CYS A 5 3.681 -4.797 2.068 1.00 0.00 C ATOM 85 C CYS A 5 3.417 -5.282 0.645 1.00 0.00 C ATOM 86 O CYS A 5 3.026 -4.490 -0.209 1.00 0.00 O ATOM 87 CB CYS A 5 5.076 -4.169 2.103 1.00 0.00 C ATOM 88 SG CYS A 5 5.098 -2.379 2.108 1.00 0.00 S ATOM 0 H CYS A 5 4.599 -6.184 3.320 1.00 0.00 H new ATOM 0 HA CYS A 5 2.895 -4.090 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.597 -4.527 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.639 -4.522 1.239 1.00 0.00 H new ATOM 93 N GLU A 6 3.617 -6.572 0.378 1.00 0.00 N ATOM 94 CA GLU A 6 3.444 -7.169 -0.948 1.00 0.00 C ATOM 95 C GLU A 6 2.065 -7.793 -1.151 1.00 0.00 C ATOM 96 O GLU A 6 1.883 -8.634 -2.038 1.00 0.00 O ATOM 97 CB GLU A 6 4.587 -8.161 -1.198 1.00 0.00 C ATOM 98 CG GLU A 6 4.562 -9.430 -0.348 1.00 0.00 C ATOM 99 CD GLU A 6 5.766 -10.356 -0.550 1.00 0.00 C ATOM 100 OE1 GLU A 6 6.703 -10.040 -1.324 1.00 0.00 O ATOM 101 OE2 GLU A 6 5.810 -11.385 0.160 1.00 0.00 O ATOM 0 H GLU A 6 3.909 -7.244 1.088 1.00 0.00 H new ATOM 0 HA GLU A 6 3.493 -6.376 -1.694 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.569 -8.450 -2.249 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.533 -7.648 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.510 -9.147 0.703 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.651 -9.985 -0.574 1.00 0.00 H new ATOM 108 N LEU A 7 1.100 -7.467 -0.289 1.00 0.00 N ATOM 109 CA LEU A 7 -0.234 -8.029 -0.409 1.00 0.00 C ATOM 110 C LEU A 7 -0.988 -7.280 -1.494 1.00 0.00 C ATOM 111 O LEU A 7 -0.549 -6.238 -1.983 1.00 0.00 O ATOM 112 CB LEU A 7 -0.975 -8.005 0.936 1.00 0.00 C ATOM 113 CG LEU A 7 -0.252 -8.777 2.055 1.00 0.00 C ATOM 114 CD1 LEU A 7 -1.162 -8.880 3.279 1.00 0.00 C ATOM 115 CD2 LEU A 7 0.212 -10.181 1.676 1.00 0.00 C ATOM 0 H LEU A 7 1.222 -6.822 0.491 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.163 -9.078 -0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.108 -6.969 1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.971 -8.428 0.800 1.00 0.00 H new ATOM 0 HG LEU A 7 0.650 -8.201 2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.648 -9.427 4.070 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.411 -7.879 3.633 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.077 -9.407 3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.709 -10.643 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.649 -10.784 1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.908 -10.121 0.839 1.00 0.00 H new ATOM 127 N ALA A 8 -2.074 -7.880 -1.951 1.00 0.00 N ATOM 128 CA ALA A 8 -2.928 -7.303 -2.971 1.00 0.00 C ATOM 129 C ALA A 8 -4.061 -6.698 -2.160 1.00 0.00 C ATOM 130 O ALA A 8 -4.696 -7.443 -1.408 1.00 0.00 O ATOM 131 CB ALA A 8 -3.423 -8.339 -3.980 1.00 0.00 C ATOM 0 H ALA A 8 -2.390 -8.792 -1.619 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.410 -6.573 -3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.058 -7.852 -4.720 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.569 -8.797 -4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.995 -9.108 -3.461 1.00 0.00 H new ATOM 137 N PRO A 9 -4.274 -5.379 -2.204 1.00 0.00 N ATOM 138 CA PRO A 9 -5.331 -4.742 -1.451 1.00 0.00 C ATOM 139 C PRO A 9 -6.669 -5.195 -2.026 1.00 0.00 C ATOM 140 O PRO A 9 -7.057 -4.736 -3.103 1.00 0.00 O ATOM 141 CB PRO A 9 -5.098 -3.240 -1.601 1.00 0.00 C ATOM 142 CG PRO A 9 -4.356 -3.118 -2.931 1.00 0.00 C ATOM 143 CD PRO A 9 -3.581 -4.424 -3.047 1.00 0.00 C ATOM 0 HA PRO A 9 -5.338 -5.003 -0.393 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.038 -2.689 -1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.508 -2.842 -0.776 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.048 -2.990 -3.763 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.688 -2.257 -2.937 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.549 -4.768 -4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.549 -4.295 -2.722 1.00 0.00 H new ATOM 151 N SER A 10 -7.371 -6.066 -1.302 1.00 0.00 N ATOM 152 CA SER A 10 -8.668 -6.601 -1.685 1.00 0.00 C ATOM 153 C SER A 10 -9.763 -5.550 -1.428 1.00 0.00 C ATOM 154 O SER A 10 -10.708 -5.783 -0.675 1.00 0.00 O ATOM 155 CB SER A 10 -8.870 -7.945 -0.961 1.00 0.00 C ATOM 156 OG SER A 10 -9.851 -8.768 -1.561 1.00 0.00 O ATOM 0 H SER A 10 -7.039 -6.427 -0.407 1.00 0.00 H new ATOM 0 HA SER A 10 -8.726 -6.812 -2.753 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.922 -8.482 -0.938 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.153 -7.752 0.074 1.00 0.00 H new ATOM 0 HG SER A 10 -10.716 -8.617 -1.125 1.00 0.00 H new ATOM 162 N ALA A 11 -9.605 -4.342 -1.981 1.00 0.00 N ATOM 163 CA ALA A 11 -10.556 -3.244 -1.831 1.00 0.00 C ATOM 164 C ALA A 11 -11.925 -3.646 -2.394 1.00 0.00 C ATOM 165 O ALA A 11 -12.952 -3.183 -1.901 1.00 0.00 O ATOM 166 CB ALA A 11 -10.017 -1.993 -2.532 1.00 0.00 C ATOM 0 H ALA A 11 -8.797 -4.100 -2.555 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.682 -3.019 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.730 -1.176 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.064 -1.708 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.873 -2.203 -3.592 1.00 0.00 H new ATOM 172 N GLY A 12 -11.947 -4.546 -3.384 1.00 0.00 N ATOM 173 CA GLY A 12 -13.158 -5.042 -4.013 1.00 0.00 C ATOM 174 C GLY A 12 -14.094 -5.733 -3.019 1.00 0.00 C ATOM 175 O GLY A 12 -15.290 -5.830 -3.296 1.00 0.00 O ATOM 0 H GLY A 12 -11.097 -4.954 -3.773 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.684 -4.213 -4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -12.892 -5.743 -4.804 1.00 0.00 H new ATOM 179 N SER A 13 -13.609 -6.147 -1.847 1.00 0.00 N ATOM 180 CA SER A 13 -14.389 -6.821 -0.824 1.00 0.00 C ATOM 181 C SER A 13 -15.504 -5.960 -0.214 1.00 0.00 C ATOM 182 O SER A 13 -16.413 -6.532 0.398 1.00 0.00 O ATOM 183 CB SER A 13 -13.420 -7.282 0.264 1.00 0.00 C ATOM 184 OG SER A 13 -12.570 -8.305 -0.207 1.00 0.00 O ATOM 0 H SER A 13 -12.633 -6.016 -1.582 1.00 0.00 H new ATOM 0 HA SER A 13 -14.904 -7.659 -1.293 1.00 0.00 H new ATOM 0 HB2 SER A 13 -12.822 -6.436 0.603 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.982 -7.641 1.126 1.00 0.00 H new ATOM 0 HG SER A 13 -11.960 -8.579 0.509 1.00 0.00 H new ATOM 190 N CYS A 14 -15.446 -4.629 -0.354 1.00 0.00 N ATOM 191 CA CYS A 14 -16.414 -3.663 0.171 1.00 0.00 C ATOM 192 C CYS A 14 -16.566 -2.495 -0.810 1.00 0.00 C ATOM 193 O CYS A 14 -15.908 -2.491 -1.853 1.00 0.00 O ATOM 194 CB CYS A 14 -15.931 -3.182 1.546 1.00 0.00 C ATOM 195 SG CYS A 14 -15.818 -4.518 2.768 1.00 0.00 S ATOM 0 H CYS A 14 -14.685 -4.177 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 14 -17.393 -4.128 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.953 -2.713 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.612 -2.416 1.916 1.00 0.00 H new ATOM 200 N PHE A 15 -17.444 -1.525 -0.529 1.00 0.00 N ATOM 201 CA PHE A 15 -17.617 -0.361 -1.394 1.00 0.00 C ATOM 202 C PHE A 15 -17.351 0.865 -0.537 1.00 0.00 C ATOM 203 O PHE A 15 -18.120 1.171 0.374 1.00 0.00 O ATOM 204 CB PHE A 15 -19.036 -0.306 -1.997 1.00 0.00 C ATOM 205 CG PHE A 15 -19.388 1.029 -2.655 1.00 0.00 C ATOM 206 CD1 PHE A 15 -19.853 2.115 -1.883 1.00 0.00 C ATOM 207 CD2 PHE A 15 -19.223 1.214 -4.040 1.00 0.00 C ATOM 208 CE1 PHE A 15 -20.066 3.373 -2.467 1.00 0.00 C ATOM 209 CE2 PHE A 15 -19.470 2.461 -4.636 1.00 0.00 C ATOM 210 CZ PHE A 15 -19.866 3.551 -3.844 1.00 0.00 C ATOM 0 H PHE A 15 -18.046 -1.527 0.295 1.00 0.00 H new ATOM 0 HA PHE A 15 -16.928 -0.411 -2.237 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -19.135 -1.100 -2.737 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -19.761 -0.512 -1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -20.047 1.976 -0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -18.902 0.385 -4.653 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -20.384 4.205 -1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -19.356 2.582 -5.703 1.00 0.00 H new ATOM 0 HZ PHE A 15 -20.016 4.522 -4.293 1.00 0.00 H new ATOM 220 N ALA A 16 -16.188 1.478 -0.731 1.00 0.00 N ATOM 221 CA ALA A 16 -15.793 2.697 -0.057 1.00 0.00 C ATOM 222 C ALA A 16 -14.811 3.454 -0.952 1.00 0.00 C ATOM 223 O ALA A 16 -14.185 2.840 -1.825 1.00 0.00 O ATOM 224 CB ALA A 16 -15.283 2.413 1.352 1.00 0.00 C ATOM 0 H ALA A 16 -15.481 1.128 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.653 3.348 0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.995 3.349 1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.071 1.935 1.935 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.418 1.751 1.300 1.00 0.00 H new ATOM 230 N PHE A 17 -14.573 4.731 -0.659 1.00 0.00 N ATOM 231 CA PHE A 17 -13.648 5.568 -1.410 1.00 0.00 C ATOM 232 C PHE A 17 -12.720 6.295 -0.445 1.00 0.00 C ATOM 233 O PHE A 17 -13.116 7.284 0.173 1.00 0.00 O ATOM 234 CB PHE A 17 -14.443 6.540 -2.292 1.00 0.00 C ATOM 235 CG PHE A 17 -13.607 7.552 -3.060 1.00 0.00 C ATOM 236 CD1 PHE A 17 -12.440 7.149 -3.737 1.00 0.00 C ATOM 237 CD2 PHE A 17 -13.985 8.909 -3.091 1.00 0.00 C ATOM 238 CE1 PHE A 17 -11.632 8.088 -4.394 1.00 0.00 C ATOM 239 CE2 PHE A 17 -13.193 9.849 -3.775 1.00 0.00 C ATOM 240 CZ PHE A 17 -12.008 9.441 -4.413 1.00 0.00 C ATOM 0 H PHE A 17 -15.024 5.217 0.116 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.027 4.957 -2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.029 5.961 -3.006 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -15.150 7.080 -1.663 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -12.164 6.105 -3.750 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -14.886 9.228 -2.588 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.723 7.772 -4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.495 10.885 -3.810 1.00 0.00 H new ATOM 0 HZ PHE A 17 -11.388 10.167 -4.917 1.00 0.00 H new ATOM 250 N VAL A 18 -11.525 5.738 -0.254 1.00 0.00 N ATOM 251 CA VAL A 18 -10.461 6.258 0.590 1.00 0.00 C ATOM 252 C VAL A 18 -9.124 6.073 -0.155 1.00 0.00 C ATOM 253 O VAL A 18 -8.516 5.002 -0.041 1.00 0.00 O ATOM 254 CB VAL A 18 -10.518 5.644 2.008 1.00 0.00 C ATOM 255 CG1 VAL A 18 -11.629 6.323 2.820 1.00 0.00 C ATOM 256 CG2 VAL A 18 -10.771 4.130 2.053 1.00 0.00 C ATOM 0 H VAL A 18 -11.263 4.864 -0.711 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.582 7.326 0.769 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.526 5.814 2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.667 5.888 3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.423 7.391 2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.587 6.173 2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.793 3.796 3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.727 3.907 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.973 3.612 1.522 1.00 0.00 H new ATOM 266 N PRO A 19 -8.632 7.060 -0.929 1.00 0.00 N ATOM 267 CA PRO A 19 -7.377 6.927 -1.655 1.00 0.00 C ATOM 268 C PRO A 19 -6.255 6.733 -0.640 1.00 0.00 C ATOM 269 O PRO A 19 -6.012 7.603 0.194 1.00 0.00 O ATOM 270 CB PRO A 19 -7.233 8.190 -2.508 1.00 0.00 C ATOM 271 CG PRO A 19 -8.097 9.219 -1.783 1.00 0.00 C ATOM 272 CD PRO A 19 -9.209 8.372 -1.167 1.00 0.00 C ATOM 0 HA PRO A 19 -7.342 6.063 -2.319 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.194 8.514 -2.572 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.579 8.025 -3.529 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.531 9.755 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.494 9.966 -2.470 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.567 8.815 -0.237 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -10.065 8.305 -1.838 1.00 0.00 H new ATOM 280 N SER A 20 -5.614 5.568 -0.680 1.00 0.00 N ATOM 281 CA SER A 20 -4.523 5.152 0.200 1.00 0.00 C ATOM 282 C SER A 20 -3.223 4.893 -0.634 1.00 0.00 C ATOM 283 O SER A 20 -3.171 5.316 -1.793 1.00 0.00 O ATOM 284 CB SER A 20 -5.086 4.068 1.134 1.00 0.00 C ATOM 285 OG SER A 20 -6.342 4.439 1.699 1.00 0.00 O ATOM 0 H SER A 20 -5.854 4.850 -1.363 1.00 0.00 H new ATOM 0 HA SER A 20 -4.155 5.915 0.886 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.201 3.137 0.579 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.372 3.875 1.935 1.00 0.00 H new ATOM 0 HG SER A 20 -7.023 4.462 0.995 1.00 0.00 H new ATOM 291 N TYR A 21 -2.110 4.386 -0.076 1.00 0.00 N ATOM 292 CA TYR A 21 -0.830 4.133 -0.782 1.00 0.00 C ATOM 293 C TYR A 21 -0.507 2.654 -0.953 1.00 0.00 C ATOM 294 O TYR A 21 -0.776 1.875 -0.040 1.00 0.00 O ATOM 295 CB TYR A 21 0.351 4.795 -0.059 1.00 0.00 C ATOM 296 CG TYR A 21 0.690 6.160 -0.605 1.00 0.00 C ATOM 297 CD1 TYR A 21 1.570 6.308 -1.697 1.00 0.00 C ATOM 298 CD2 TYR A 21 0.076 7.286 -0.041 1.00 0.00 C ATOM 299 CE1 TYR A 21 1.784 7.581 -2.250 1.00 0.00 C ATOM 300 CE2 TYR A 21 0.323 8.563 -0.563 1.00 0.00 C ATOM 301 CZ TYR A 21 1.169 8.717 -1.684 1.00 0.00 C ATOM 302 OH TYR A 21 1.422 9.936 -2.227 1.00 0.00 O ATOM 0 H TYR A 21 -2.069 4.131 0.911 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.971 4.570 -1.771 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.117 4.883 1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.226 4.150 -0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.077 5.447 -2.106 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.591 7.169 0.800 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.423 7.691 -3.114 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.134 9.430 -0.108 1.00 0.00 H new ATOM 0 HH TYR A 21 0.928 10.623 -1.733 1.00 0.00 H new ATOM 312 N TYR A 22 0.034 2.316 -2.130 1.00 0.00 N ATOM 313 CA TYR A 22 0.460 0.996 -2.609 1.00 0.00 C ATOM 314 C TYR A 22 1.995 0.945 -2.582 1.00 0.00 C ATOM 315 O TYR A 22 2.637 1.998 -2.642 1.00 0.00 O ATOM 316 CB TYR A 22 0.010 0.788 -4.086 1.00 0.00 C ATOM 317 CG TYR A 22 -0.102 -0.649 -4.549 1.00 0.00 C ATOM 318 CD1 TYR A 22 1.016 -1.306 -5.089 1.00 0.00 C ATOM 319 CD2 TYR A 22 -1.347 -1.304 -4.531 1.00 0.00 C ATOM 320 CE1 TYR A 22 0.911 -2.625 -5.555 1.00 0.00 C ATOM 321 CE2 TYR A 22 -1.464 -2.610 -5.038 1.00 0.00 C ATOM 322 CZ TYR A 22 -0.333 -3.287 -5.543 1.00 0.00 C ATOM 323 OH TYR A 22 -0.430 -4.540 -6.061 1.00 0.00 O ATOM 0 H TYR A 22 0.200 3.030 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 22 0.019 0.227 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.959 1.269 -4.221 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.716 1.305 -4.736 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.964 -0.792 -5.146 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.214 -0.803 -4.127 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.788 -3.136 -5.925 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.427 -3.099 -5.041 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.353 -4.858 -5.976 1.00 0.00 H new ATOM 333 N TYR A 23 2.563 -0.264 -2.605 1.00 0.00 N ATOM 334 CA TYR A 23 3.994 -0.551 -2.606 1.00 0.00 C ATOM 335 C TYR A 23 4.305 -1.457 -3.797 1.00 0.00 C ATOM 336 O TYR A 23 3.681 -2.513 -3.923 1.00 0.00 O ATOM 337 CB TYR A 23 4.373 -1.274 -1.309 1.00 0.00 C ATOM 338 CG TYR A 23 5.787 -1.822 -1.317 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.882 -0.941 -1.268 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.006 -3.210 -1.396 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.192 -1.447 -1.289 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.315 -3.716 -1.406 1.00 0.00 C ATOM 343 CZ TYR A 23 8.416 -2.837 -1.378 1.00 0.00 C ATOM 344 OH TYR A 23 9.680 -3.333 -1.407 1.00 0.00 O ATOM 0 H TYR A 23 2.001 -1.115 -2.625 1.00 0.00 H new ATOM 0 HA TYR A 23 4.561 0.377 -2.678 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.263 -0.585 -0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.674 -2.094 -1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.716 0.125 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.166 -3.886 -1.449 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.031 -0.769 -1.237 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.479 -4.783 -1.435 1.00 0.00 H new ATOM 0 HH TYR A 23 10.276 -2.739 -0.905 1.00 0.00 H new ATOM 354 N ASN A 24 5.236 -1.077 -4.675 1.00 0.00 N ATOM 355 CA ASN A 24 5.622 -1.868 -5.846 1.00 0.00 C ATOM 356 C ASN A 24 7.099 -2.246 -5.729 1.00 0.00 C ATOM 357 O ASN A 24 7.967 -1.495 -6.182 1.00 0.00 O ATOM 358 CB ASN A 24 5.377 -1.123 -7.179 1.00 0.00 C ATOM 359 CG ASN A 24 3.948 -1.154 -7.712 1.00 0.00 C ATOM 360 OD1 ASN A 24 3.333 -0.110 -7.898 1.00 0.00 O ATOM 361 ND2 ASN A 24 3.363 -2.306 -7.969 1.00 0.00 N ATOM 0 H ASN A 24 5.750 -0.200 -4.592 1.00 0.00 H new ATOM 0 HA ASN A 24 4.996 -2.760 -5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.672 -0.082 -7.049 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.035 -1.549 -7.936 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.405 -2.325 -8.320 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.868 -3.179 -7.817 1.00 0.00 H new ATOM 368 N GLN A 25 7.407 -3.427 -5.178 1.00 0.00 N ATOM 369 CA GLN A 25 8.788 -3.915 -5.032 1.00 0.00 C ATOM 370 C GLN A 25 9.519 -3.985 -6.379 1.00 0.00 C ATOM 371 O GLN A 25 10.741 -3.840 -6.408 1.00 0.00 O ATOM 372 CB GLN A 25 8.880 -5.293 -4.342 1.00 0.00 C ATOM 373 CG GLN A 25 7.882 -6.365 -4.806 1.00 0.00 C ATOM 374 CD GLN A 25 6.557 -6.207 -4.076 1.00 0.00 C ATOM 375 OE1 GLN A 25 6.467 -6.472 -2.887 1.00 0.00 O ATOM 376 NE2 GLN A 25 5.522 -5.698 -4.717 1.00 0.00 N ATOM 0 H GLN A 25 6.705 -4.074 -4.819 1.00 0.00 H new ATOM 0 HA GLN A 25 9.275 -3.181 -4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 25 9.888 -5.680 -4.489 1.00 0.00 H new ATOM 0 HB3 GLN A 25 8.748 -5.146 -3.270 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.724 -6.283 -5.881 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.292 -7.358 -4.619 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.596 -5.476 -5.710 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.648 -5.526 -4.220 1.00 0.00 H new ATOM 385 N TYR A 26 8.783 -4.159 -7.482 1.00 0.00 N ATOM 386 CA TYR A 26 9.308 -4.241 -8.840 1.00 0.00 C ATOM 387 C TYR A 26 10.125 -2.999 -9.195 1.00 0.00 C ATOM 388 O TYR A 26 11.160 -3.107 -9.853 1.00 0.00 O ATOM 389 CB TYR A 26 8.138 -4.407 -9.819 1.00 0.00 C ATOM 390 CG TYR A 26 7.376 -5.706 -9.650 1.00 0.00 C ATOM 391 CD1 TYR A 26 7.809 -6.854 -10.335 1.00 0.00 C ATOM 392 CD2 TYR A 26 6.243 -5.775 -8.816 1.00 0.00 C ATOM 393 CE1 TYR A 26 7.110 -8.063 -10.202 1.00 0.00 C ATOM 394 CE2 TYR A 26 5.538 -6.986 -8.679 1.00 0.00 C ATOM 395 CZ TYR A 26 5.961 -8.130 -9.388 1.00 0.00 C ATOM 396 OH TYR A 26 5.262 -9.289 -9.295 1.00 0.00 O ATOM 0 H TYR A 26 7.768 -4.249 -7.447 1.00 0.00 H new ATOM 0 HA TYR A 26 9.973 -5.102 -8.909 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.448 -3.573 -9.690 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.519 -4.351 -10.839 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.684 -6.805 -10.967 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.914 -4.897 -8.280 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.453 -8.944 -10.724 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.675 -7.039 -8.032 1.00 0.00 H new ATOM 0 HH TYR A 26 4.499 -9.164 -8.692 1.00 0.00 H new ATOM 406 N SER A 27 9.672 -1.828 -8.751 1.00 0.00 N ATOM 407 CA SER A 27 10.323 -0.543 -8.981 1.00 0.00 C ATOM 408 C SER A 27 10.886 0.007 -7.661 1.00 0.00 C ATOM 409 O SER A 27 11.477 1.085 -7.631 1.00 0.00 O ATOM 410 CB SER A 27 9.282 0.376 -9.630 1.00 0.00 C ATOM 411 OG SER A 27 9.821 1.607 -10.051 1.00 0.00 O ATOM 0 H SER A 27 8.815 -1.747 -8.204 1.00 0.00 H new ATOM 0 HA SER A 27 11.179 -0.629 -9.650 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.840 -0.133 -10.487 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.477 0.562 -8.920 1.00 0.00 H new ATOM 0 HG SER A 27 10.575 1.848 -9.474 1.00 0.00 H new ATOM 417 N ASN A 28 10.741 -0.753 -6.567 1.00 0.00 N ATOM 418 CA ASN A 28 11.157 -0.451 -5.215 1.00 0.00 C ATOM 419 C ASN A 28 10.761 0.983 -4.875 1.00 0.00 C ATOM 420 O ASN A 28 11.596 1.853 -4.630 1.00 0.00 O ATOM 421 CB ASN A 28 12.635 -0.789 -5.040 1.00 0.00 C ATOM 422 CG ASN A 28 13.016 -0.842 -3.573 1.00 0.00 C ATOM 423 OD1 ASN A 28 12.436 -1.599 -2.798 1.00 0.00 O ATOM 424 ND2 ASN A 28 14.010 -0.076 -3.187 1.00 0.00 N ATOM 0 H ASN A 28 10.291 -1.667 -6.623 1.00 0.00 H new ATOM 0 HA ASN A 28 10.642 -1.074 -4.484 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.849 -1.749 -5.509 1.00 0.00 H new ATOM 0 HB3 ASN A 28 13.244 -0.043 -5.550 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.323 -0.098 -2.217 1.00 0.00 H new ATOM 0 HD22 ASN A 28 14.469 0.541 -3.858 1.00 0.00 H new ATOM 431 N THR A 29 9.457 1.241 -4.952 1.00 0.00 N ATOM 432 CA THR A 29 8.850 2.527 -4.664 1.00 0.00 C ATOM 433 C THR A 29 7.391 2.284 -4.262 1.00 0.00 C ATOM 434 O THR A 29 6.936 1.136 -4.195 1.00 0.00 O ATOM 435 CB THR A 29 9.047 3.487 -5.857 1.00 0.00 C ATOM 436 OG1 THR A 29 8.914 4.828 -5.424 1.00 0.00 O ATOM 437 CG2 THR A 29 8.110 3.219 -7.040 1.00 0.00 C ATOM 0 H THR A 29 8.776 0.533 -5.226 1.00 0.00 H new ATOM 0 HA THR A 29 9.331 3.028 -3.824 1.00 0.00 H new ATOM 0 HB THR A 29 10.055 3.304 -6.228 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.042 5.432 -6.185 1.00 0.00 H new ATOM 0 HG21 THR A 29 8.313 3.936 -7.835 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.275 2.208 -7.413 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.075 3.322 -6.715 1.00 0.00 H new ATOM 445 N CYS A 30 6.656 3.358 -3.998 1.00 0.00 N ATOM 446 CA CYS A 30 5.261 3.354 -3.596 1.00 0.00 C ATOM 447 C CYS A 30 4.493 4.335 -4.470 1.00 0.00 C ATOM 448 O CYS A 30 5.081 5.273 -5.011 1.00 0.00 O ATOM 449 CB CYS A 30 5.176 3.801 -2.144 1.00 0.00 C ATOM 450 SG CYS A 30 6.186 2.867 -0.976 1.00 0.00 S ATOM 0 H CYS A 30 7.040 4.301 -4.063 1.00 0.00 H new ATOM 0 HA CYS A 30 4.836 2.356 -3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.466 4.850 -2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.135 3.741 -1.825 1.00 0.00 H new ATOM 455 N HIS A 31 3.176 4.171 -4.578 1.00 0.00 N ATOM 456 CA HIS A 31 2.331 5.029 -5.392 1.00 0.00 C ATOM 457 C HIS A 31 0.934 5.043 -4.798 1.00 0.00 C ATOM 458 O HIS A 31 0.485 4.033 -4.256 1.00 0.00 O ATOM 459 CB HIS A 31 2.307 4.464 -6.821 1.00 0.00 C ATOM 460 CG HIS A 31 2.081 5.496 -7.888 1.00 0.00 C ATOM 461 ND1 HIS A 31 1.268 5.376 -8.989 1.00 0.00 N ATOM 462 CD2 HIS A 31 2.776 6.663 -8.013 1.00 0.00 C ATOM 463 CE1 HIS A 31 1.472 6.445 -9.774 1.00 0.00 C ATOM 464 NE2 HIS A 31 2.370 7.274 -9.205 1.00 0.00 N ATOM 0 H HIS A 31 2.665 3.431 -4.097 1.00 0.00 H new ATOM 0 HA HIS A 31 2.712 6.050 -5.415 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.253 3.958 -7.015 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.522 3.710 -6.888 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.508 7.046 -7.317 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.987 6.616 -10.724 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.691 8.170 -9.571 1.00 0.00 H new ATOM 472 N SER A 32 0.239 6.170 -4.856 1.00 0.00 N ATOM 473 CA SER A 32 -1.103 6.252 -4.313 1.00 0.00 C ATOM 474 C SER A 32 -2.056 5.435 -5.187 1.00 0.00 C ATOM 475 O SER A 32 -1.919 5.421 -6.412 1.00 0.00 O ATOM 476 CB SER A 32 -1.516 7.713 -4.225 1.00 0.00 C ATOM 477 OG SER A 32 -1.219 8.358 -5.447 1.00 0.00 O ATOM 0 H SER A 32 0.583 7.035 -5.272 1.00 0.00 H new ATOM 0 HA SER A 32 -1.138 5.833 -3.307 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.582 7.789 -4.010 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.990 8.202 -3.405 1.00 0.00 H new ATOM 0 HG SER A 32 -1.486 9.299 -5.393 1.00 0.00 H new ATOM 483 N PHE A 33 -3.014 4.748 -4.570 1.00 0.00 N ATOM 484 CA PHE A 33 -4.025 3.921 -5.224 1.00 0.00 C ATOM 485 C PHE A 33 -5.361 4.114 -4.503 1.00 0.00 C ATOM 486 O PHE A 33 -5.478 4.958 -3.610 1.00 0.00 O ATOM 487 CB PHE A 33 -3.602 2.453 -5.357 1.00 0.00 C ATOM 488 CG PHE A 33 -3.865 1.609 -4.132 1.00 0.00 C ATOM 489 CD1 PHE A 33 -2.964 1.661 -3.074 1.00 0.00 C ATOM 490 CD2 PHE A 33 -4.996 0.786 -4.023 1.00 0.00 C ATOM 491 CE1 PHE A 33 -3.091 0.776 -2.001 1.00 0.00 C ATOM 492 CE2 PHE A 33 -5.242 0.070 -2.836 1.00 0.00 C ATOM 493 CZ PHE A 33 -4.280 0.075 -1.809 1.00 0.00 C ATOM 0 H PHE A 33 -3.111 4.753 -3.555 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.143 4.250 -6.257 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -4.127 2.013 -6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.537 2.415 -5.587 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.165 2.387 -3.082 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -5.681 0.701 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.266 0.635 -1.319 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.164 -0.480 -2.714 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.460 -0.456 -0.886 1.00 0.00 H new ATOM 503 N THR A 34 -6.395 3.408 -4.931 1.00 0.00 N ATOM 504 CA THR A 34 -7.749 3.495 -4.355 1.00 0.00 C ATOM 505 C THR A 34 -8.073 2.331 -3.403 1.00 0.00 C ATOM 506 O THR A 34 -7.973 1.168 -3.801 1.00 0.00 O ATOM 507 CB THR A 34 -8.795 3.630 -5.474 1.00 0.00 C ATOM 508 OG1 THR A 34 -8.559 2.713 -6.525 1.00 0.00 O ATOM 509 CG2 THR A 34 -8.810 5.041 -6.069 1.00 0.00 C ATOM 0 H THR A 34 -6.327 2.743 -5.702 1.00 0.00 H new ATOM 0 HA THR A 34 -7.783 4.393 -3.739 1.00 0.00 H new ATOM 0 HB THR A 34 -9.758 3.417 -5.010 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.243 2.826 -7.217 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.562 5.096 -6.856 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.049 5.763 -5.288 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.830 5.270 -6.487 1.00 0.00 H new ATOM 517 N TYR A 35 -8.423 2.624 -2.140 1.00 0.00 N ATOM 518 CA TYR A 35 -8.768 1.628 -1.118 1.00 0.00 C ATOM 519 C TYR A 35 -10.211 1.818 -0.619 1.00 0.00 C ATOM 520 O TYR A 35 -10.869 2.790 -1.006 1.00 0.00 O ATOM 521 CB TYR A 35 -7.764 1.693 0.034 1.00 0.00 C ATOM 522 CG TYR A 35 -7.704 0.489 0.943 1.00 0.00 C ATOM 523 CD1 TYR A 35 -7.132 -0.709 0.478 1.00 0.00 C ATOM 524 CD2 TYR A 35 -8.103 0.603 2.286 1.00 0.00 C ATOM 525 CE1 TYR A 35 -6.885 -1.761 1.371 1.00 0.00 C ATOM 526 CE2 TYR A 35 -7.895 -0.462 3.177 1.00 0.00 C ATOM 527 CZ TYR A 35 -7.239 -1.628 2.732 1.00 0.00 C ATOM 528 OH TYR A 35 -6.896 -2.607 3.607 1.00 0.00 O ATOM 0 H TYR A 35 -8.474 3.583 -1.795 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.713 0.636 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.771 1.853 -0.387 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.997 2.568 0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -6.883 -0.818 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.571 1.512 2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -6.425 -2.672 1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.236 -0.388 4.199 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.010 -2.956 3.376 1.00 0.00 H new ATOM 538 N SER A 36 -10.704 0.938 0.259 1.00 0.00 N ATOM 539 CA SER A 36 -12.052 0.995 0.820 1.00 0.00 C ATOM 540 C SER A 36 -12.026 0.842 2.360 1.00 0.00 C ATOM 541 O SER A 36 -10.953 0.726 2.959 1.00 0.00 O ATOM 542 CB SER A 36 -12.936 -0.021 0.075 1.00 0.00 C ATOM 543 OG SER A 36 -12.997 0.301 -1.309 1.00 0.00 O ATOM 0 H SER A 36 -10.160 0.148 0.606 1.00 0.00 H new ATOM 0 HA SER A 36 -12.501 1.976 0.664 1.00 0.00 H new ATOM 0 HB2 SER A 36 -12.535 -1.026 0.204 1.00 0.00 H new ATOM 0 HB3 SER A 36 -13.940 -0.021 0.500 1.00 0.00 H new ATOM 0 HG SER A 36 -13.414 1.180 -1.422 1.00 0.00 H new ATOM 549 N GLY A 37 -13.190 0.879 3.016 1.00 0.00 N ATOM 550 CA GLY A 37 -13.352 0.770 4.460 1.00 0.00 C ATOM 551 C GLY A 37 -13.036 -0.647 4.890 1.00 0.00 C ATOM 552 O GLY A 37 -11.894 -0.935 5.254 1.00 0.00 O ATOM 0 H GLY A 37 -14.080 0.991 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.690 1.473 4.966 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -14.371 1.030 4.744 1.00 0.00 H new ATOM 556 N CYS A 38 -14.037 -1.524 4.893 1.00 0.00 N ATOM 557 CA CYS A 38 -13.779 -2.909 5.255 1.00 0.00 C ATOM 558 C CYS A 38 -13.028 -3.578 4.095 1.00 0.00 C ATOM 559 O CYS A 38 -12.765 -2.954 3.054 1.00 0.00 O ATOM 560 CB CYS A 38 -15.074 -3.621 5.643 1.00 0.00 C ATOM 561 SG CYS A 38 -16.448 -3.638 4.477 1.00 0.00 S ATOM 0 H CYS A 38 -15.005 -1.307 4.656 1.00 0.00 H new ATOM 0 HA CYS A 38 -13.147 -2.969 6.141 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -14.824 -4.657 5.871 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -15.433 -3.169 6.568 1.00 0.00 H new ATOM 566 N GLY A 39 -12.703 -4.862 4.237 1.00 0.00 N ATOM 567 CA GLY A 39 -11.984 -5.550 3.182 1.00 0.00 C ATOM 568 C GLY A 39 -10.550 -5.046 3.145 1.00 0.00 C ATOM 569 O GLY A 39 -10.019 -4.589 4.166 1.00 0.00 O ATOM 0 H GLY A 39 -12.923 -5.431 5.055 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -12.000 -6.626 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.469 -5.376 2.221 1.00 0.00 H new ATOM 573 N GLY A 40 -9.910 -5.180 1.987 1.00 0.00 N ATOM 574 CA GLY A 40 -8.545 -4.735 1.786 1.00 0.00 C ATOM 575 C GLY A 40 -7.518 -5.582 2.536 1.00 0.00 C ATOM 576 O GLY A 40 -7.874 -6.475 3.313 1.00 0.00 O ATOM 0 H GLY A 40 -10.331 -5.604 1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.316 -4.757 0.721 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.457 -3.698 2.110 1.00 0.00 H new ATOM 580 N ASN A 41 -6.229 -5.346 2.275 1.00 0.00 N ATOM 581 CA ASN A 41 -5.127 -6.081 2.905 1.00 0.00 C ATOM 582 C ASN A 41 -4.064 -5.141 3.468 1.00 0.00 C ATOM 583 O ASN A 41 -4.034 -3.960 3.124 1.00 0.00 O ATOM 584 CB ASN A 41 -4.521 -7.103 1.931 1.00 0.00 C ATOM 585 CG ASN A 41 -5.493 -8.242 1.655 1.00 0.00 C ATOM 586 OD1 ASN A 41 -6.482 -8.059 0.956 1.00 0.00 O ATOM 587 ND2 ASN A 41 -5.270 -9.414 2.221 1.00 0.00 N ATOM 0 H ASN A 41 -5.918 -4.633 1.615 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.540 -6.631 3.751 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.261 -6.608 0.995 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.597 -7.503 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.926 -10.182 2.079 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.442 -9.551 2.800 1.00 0.00 H new ATOM 594 N ALA A 42 -3.108 -5.699 4.228 1.00 0.00 N ATOM 595 CA ALA A 42 -2.023 -4.988 4.892 1.00 0.00 C ATOM 596 C ALA A 42 -1.145 -4.146 3.965 1.00 0.00 C ATOM 597 O ALA A 42 -0.393 -3.313 4.473 1.00 0.00 O ATOM 598 CB ALA A 42 -1.181 -5.966 5.709 1.00 0.00 C ATOM 0 H ALA A 42 -3.076 -6.704 4.399 1.00 0.00 H new ATOM 0 HA ALA A 42 -2.500 -4.264 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.372 -5.426 6.202 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.808 -6.446 6.460 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -0.761 -6.725 5.048 1.00 0.00 H new ATOM 604 N ASN A 43 -1.217 -4.340 2.639 1.00 0.00 N ATOM 605 CA ASN A 43 -0.455 -3.520 1.699 1.00 0.00 C ATOM 606 C ASN A 43 -0.904 -2.046 1.812 1.00 0.00 C ATOM 607 O ASN A 43 -0.165 -1.162 1.377 1.00 0.00 O ATOM 608 CB ASN A 43 -0.621 -4.086 0.270 1.00 0.00 C ATOM 609 CG ASN A 43 -0.934 -3.064 -0.825 1.00 0.00 C ATOM 610 OD1 ASN A 43 -1.967 -2.406 -0.795 1.00 0.00 O ATOM 611 ND2 ASN A 43 -0.136 -2.983 -1.874 1.00 0.00 N ATOM 0 H ASN A 43 -1.795 -5.057 2.200 1.00 0.00 H new ATOM 0 HA ASN A 43 0.608 -3.551 1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.296 -4.609 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.419 -4.828 0.285 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.381 -2.374 -2.655 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.725 -3.529 -1.903 1.00 0.00 H new ATOM 618 N ARG A 44 -2.042 -1.760 2.468 1.00 0.00 N ATOM 619 CA ARG A 44 -2.563 -0.413 2.603 1.00 0.00 C ATOM 620 C ARG A 44 -1.747 0.438 3.557 1.00 0.00 C ATOM 621 O ARG A 44 -1.536 0.050 4.710 1.00 0.00 O ATOM 622 CB ARG A 44 -4.004 -0.446 3.135 1.00 0.00 C ATOM 623 CG ARG A 44 -4.667 0.946 3.081 1.00 0.00 C ATOM 624 CD ARG A 44 -5.412 1.362 4.344 1.00 0.00 C ATOM 625 NE ARG A 44 -6.170 2.598 4.106 1.00 0.00 N ATOM 626 CZ ARG A 44 -7.037 3.155 4.954 1.00 0.00 C ATOM 627 NH1 ARG A 44 -7.197 2.662 6.176 1.00 0.00 N ATOM 628 NH2 ARG A 44 -7.748 4.199 4.553 1.00 0.00 N ATOM 0 H ARG A 44 -2.620 -2.470 2.918 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.517 0.026 1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.592 -1.152 2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.004 -0.809 4.163 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.897 1.689 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.365 0.966 2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.089 0.566 4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.704 1.513 5.159 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.021 3.072 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.655 1.851 6.474 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.862 3.094 6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.628 4.565 3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.415 4.636 5.189 1.00 0.00 H new ATOM 642 N PHE A 45 -1.334 1.611 3.075 1.00 0.00 N ATOM 643 CA PHE A 45 -0.566 2.610 3.799 1.00 0.00 C ATOM 644 C PHE A 45 -1.245 3.975 3.662 1.00 0.00 C ATOM 645 O PHE A 45 -2.109 4.158 2.805 1.00 0.00 O ATOM 646 CB PHE A 45 0.906 2.584 3.354 1.00 0.00 C ATOM 647 CG PHE A 45 1.720 1.697 4.274 1.00 0.00 C ATOM 648 CD1 PHE A 45 1.425 0.326 4.379 1.00 0.00 C ATOM 649 CD2 PHE A 45 2.681 2.261 5.130 1.00 0.00 C ATOM 650 CE1 PHE A 45 1.996 -0.452 5.391 1.00 0.00 C ATOM 651 CE2 PHE A 45 3.269 1.478 6.137 1.00 0.00 C ATOM 652 CZ PHE A 45 2.914 0.126 6.282 1.00 0.00 C ATOM 0 H PHE A 45 -1.540 1.899 2.119 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.548 2.382 4.865 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.976 2.218 2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.312 3.595 3.360 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.750 -0.131 3.670 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.967 3.296 5.014 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.731 -1.495 5.487 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.997 1.917 6.803 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.346 -0.466 7.076 1.00 0.00 H new ATOM 662 N ARG A 46 -0.868 4.943 4.506 1.00 0.00 N ATOM 663 CA ARG A 46 -1.443 6.296 4.516 1.00 0.00 C ATOM 664 C ARG A 46 -0.535 7.299 3.837 1.00 0.00 C ATOM 665 O ARG A 46 -0.984 8.392 3.499 1.00 0.00 O ATOM 666 CB ARG A 46 -1.871 6.761 5.929 1.00 0.00 C ATOM 667 CG ARG A 46 -1.086 6.232 7.142 1.00 0.00 C ATOM 668 CD ARG A 46 0.438 6.411 7.115 1.00 0.00 C ATOM 669 NE ARG A 46 0.857 7.818 7.219 1.00 0.00 N ATOM 670 CZ ARG A 46 1.450 8.374 8.288 1.00 0.00 C ATOM 671 NH1 ARG A 46 1.614 7.699 9.423 1.00 0.00 N ATOM 672 NH2 ARG A 46 1.898 9.619 8.214 1.00 0.00 N ATOM 0 H ARG A 46 -0.144 4.808 5.212 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.360 6.241 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.820 7.850 5.950 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.917 6.488 6.066 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.470 6.725 8.035 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.301 5.169 7.247 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.879 5.845 7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.831 5.989 6.190 1.00 0.00 H new ATOM 0 HE ARG A 46 0.683 8.420 6.414 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.286 6.736 9.496 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.068 8.145 10.220 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.791 10.149 7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.349 10.047 9.022 1.00 0.00 H new ATOM 686 N THR A 47 0.745 6.979 3.674 1.00 0.00 N ATOM 687 CA THR A 47 1.664 7.866 3.008 1.00 0.00 C ATOM 688 C THR A 47 2.833 7.083 2.439 1.00 0.00 C ATOM 689 O THR A 47 3.207 6.026 2.964 1.00 0.00 O ATOM 690 CB THR A 47 2.134 8.982 3.957 1.00 0.00 C ATOM 691 OG1 THR A 47 2.836 9.969 3.242 1.00 0.00 O ATOM 692 CG2 THR A 47 3.083 8.450 5.034 1.00 0.00 C ATOM 0 H THR A 47 1.161 6.106 3.999 1.00 0.00 H new ATOM 0 HA THR A 47 1.147 8.346 2.177 1.00 0.00 H new ATOM 0 HB THR A 47 1.237 9.391 4.422 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.128 10.674 3.858 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.392 9.269 5.684 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.572 7.690 5.626 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.961 8.011 4.561 1.00 0.00 H new ATOM 700 N ILE A 48 3.415 7.636 1.379 1.00 0.00 N ATOM 701 CA ILE A 48 4.578 7.084 0.715 1.00 0.00 C ATOM 702 C ILE A 48 5.761 7.165 1.677 1.00 0.00 C ATOM 703 O ILE A 48 6.668 6.350 1.604 1.00 0.00 O ATOM 704 CB ILE A 48 4.876 7.866 -0.582 1.00 0.00 C ATOM 705 CG1 ILE A 48 6.223 7.418 -1.181 1.00 0.00 C ATOM 706 CG2 ILE A 48 4.814 9.401 -0.426 1.00 0.00 C ATOM 707 CD1 ILE A 48 6.357 7.823 -2.650 1.00 0.00 C ATOM 0 H ILE A 48 3.079 8.500 0.953 1.00 0.00 H new ATOM 0 HA ILE A 48 4.396 6.045 0.441 1.00 0.00 H new ATOM 0 HB ILE A 48 4.072 7.619 -1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.039 7.857 -0.607 1.00 0.00 H new ATOM 0 HG13 ILE A 48 6.318 6.336 -1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.036 9.873 -1.383 1.00 0.00 H new ATOM 0 HG22 ILE A 48 3.816 9.694 -0.099 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.547 9.721 0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 48 7.321 7.488 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 48 5.556 7.363 -3.229 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.289 8.907 -2.736 1.00 0.00 H new ATOM 719 N ASP A 49 5.759 8.116 2.606 1.00 0.00 N ATOM 720 CA ASP A 49 6.836 8.302 3.563 1.00 0.00 C ATOM 721 C ASP A 49 6.998 7.099 4.482 1.00 0.00 C ATOM 722 O ASP A 49 8.112 6.789 4.893 1.00 0.00 O ATOM 723 CB ASP A 49 6.580 9.561 4.387 1.00 0.00 C ATOM 724 CG ASP A 49 7.775 10.492 4.289 1.00 0.00 C ATOM 725 OD1 ASP A 49 7.969 11.123 3.232 1.00 0.00 O ATOM 726 OD2 ASP A 49 8.508 10.629 5.293 1.00 0.00 O ATOM 0 H ASP A 49 4.998 8.786 2.714 1.00 0.00 H new ATOM 0 HA ASP A 49 7.764 8.410 3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 49 5.684 10.066 4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 49 6.399 9.295 5.428 1.00 0.00 H new ATOM 731 N GLU A 50 5.884 6.466 4.860 1.00 0.00 N ATOM 732 CA GLU A 50 5.843 5.309 5.721 1.00 0.00 C ATOM 733 C GLU A 50 6.078 4.091 4.847 1.00 0.00 C ATOM 734 O GLU A 50 6.876 3.233 5.207 1.00 0.00 O ATOM 735 CB GLU A 50 4.474 5.201 6.406 1.00 0.00 C ATOM 736 CG GLU A 50 4.277 6.182 7.566 1.00 0.00 C ATOM 737 CD GLU A 50 5.216 5.873 8.730 1.00 0.00 C ATOM 738 OE1 GLU A 50 4.942 4.897 9.470 1.00 0.00 O ATOM 739 OE2 GLU A 50 6.242 6.569 8.864 1.00 0.00 O ATOM 0 H GLU A 50 4.958 6.767 4.556 1.00 0.00 H new ATOM 0 HA GLU A 50 6.602 5.385 6.499 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.694 5.371 5.664 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.345 4.185 6.778 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.453 7.199 7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.244 6.137 7.910 1.00 0.00 H new ATOM 746 N CYS A 51 5.394 4.028 3.699 1.00 0.00 N ATOM 747 CA CYS A 51 5.512 2.915 2.778 1.00 0.00 C ATOM 748 C CYS A 51 6.959 2.704 2.332 1.00 0.00 C ATOM 749 O CYS A 51 7.473 1.586 2.375 1.00 0.00 O ATOM 750 CB CYS A 51 4.575 3.145 1.586 1.00 0.00 C ATOM 751 SG CYS A 51 4.789 2.001 0.205 1.00 0.00 S ATOM 0 H CYS A 51 4.745 4.752 3.391 1.00 0.00 H new ATOM 0 HA CYS A 51 5.213 1.999 3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.545 3.077 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.721 4.161 1.221 1.00 0.00 H new ATOM 756 N ASN A 52 7.633 3.779 1.925 1.00 0.00 N ATOM 757 CA ASN A 52 8.998 3.704 1.462 1.00 0.00 C ATOM 758 C ASN A 52 9.909 3.386 2.628 1.00 0.00 C ATOM 759 O ASN A 52 10.569 2.351 2.597 1.00 0.00 O ATOM 760 CB ASN A 52 9.414 4.919 0.611 1.00 0.00 C ATOM 761 CG ASN A 52 10.147 6.029 1.342 1.00 0.00 C ATOM 762 OD1 ASN A 52 11.330 5.929 1.657 1.00 0.00 O ATOM 763 ND2 ASN A 52 9.451 7.110 1.623 1.00 0.00 N ATOM 0 H ASN A 52 7.240 4.720 1.911 1.00 0.00 H new ATOM 0 HA ASN A 52 9.095 2.879 0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 52 10.049 4.567 -0.202 1.00 0.00 H new ATOM 0 HB3 ASN A 52 8.518 5.342 0.156 1.00 0.00 H new ATOM 0 HD21 ASN A 52 9.893 7.888 2.113 1.00 0.00 H new ATOM 0 HD22 ASN A 52 8.470 7.170 1.351 1.00 0.00 H new ATOM 770 N ARG A 53 9.849 4.159 3.717 1.00 0.00 N ATOM 771 CA ARG A 53 10.734 3.871 4.850 1.00 0.00 C ATOM 772 C ARG A 53 10.597 2.456 5.434 1.00 0.00 C ATOM 773 O ARG A 53 11.557 1.929 6.002 1.00 0.00 O ATOM 774 CB ARG A 53 10.639 4.964 5.930 1.00 0.00 C ATOM 775 CG ARG A 53 9.511 4.746 6.951 1.00 0.00 C ATOM 776 CD ARG A 53 9.432 5.844 8.019 1.00 0.00 C ATOM 777 NE ARG A 53 9.251 7.192 7.463 1.00 0.00 N ATOM 778 CZ ARG A 53 9.234 8.311 8.196 1.00 0.00 C ATOM 779 NH1 ARG A 53 9.250 8.248 9.523 1.00 0.00 N ATOM 780 NH2 ARG A 53 9.210 9.502 7.616 1.00 0.00 N ATOM 0 H ARG A 53 9.225 4.957 3.838 1.00 0.00 H new ATOM 0 HA ARG A 53 11.743 3.890 4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.589 5.017 6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.492 5.928 5.443 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.559 4.694 6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.656 3.783 7.441 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.605 5.624 8.694 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.344 5.825 8.616 1.00 0.00 H new ATOM 0 HE ARG A 53 9.131 7.280 6.454 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.275 7.342 9.990 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.237 9.106 10.074 1.00 0.00 H new ATOM 0 HH21 ARG A 53 9.204 9.574 6.599 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.197 10.347 8.187 1.00 0.00 H new ATOM 794 N THR A 54 9.428 1.831 5.295 1.00 0.00 N ATOM 795 CA THR A 54 9.159 0.509 5.826 1.00 0.00 C ATOM 796 C THR A 54 9.301 -0.651 4.828 1.00 0.00 C ATOM 797 O THR A 54 9.375 -1.793 5.288 1.00 0.00 O ATOM 798 CB THR A 54 7.803 0.591 6.550 1.00 0.00 C ATOM 799 OG1 THR A 54 7.834 -0.115 7.772 1.00 0.00 O ATOM 800 CG2 THR A 54 6.612 0.173 5.686 1.00 0.00 C ATOM 0 H THR A 54 8.635 2.241 4.802 1.00 0.00 H new ATOM 0 HA THR A 54 9.942 0.236 6.534 1.00 0.00 H new ATOM 0 HB THR A 54 7.644 1.647 6.767 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.961 -0.046 8.212 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.694 0.258 6.267 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.550 0.822 4.813 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.742 -0.860 5.362 1.00 0.00 H new ATOM 808 N CYS A 55 9.378 -0.416 3.509 1.00 0.00 N ATOM 809 CA CYS A 55 9.485 -1.502 2.524 1.00 0.00 C ATOM 810 C CYS A 55 10.430 -1.215 1.355 1.00 0.00 C ATOM 811 O CYS A 55 10.855 -2.145 0.679 1.00 0.00 O ATOM 812 CB CYS A 55 8.092 -1.820 1.960 1.00 0.00 C ATOM 813 SG CYS A 55 6.771 -2.012 3.176 1.00 0.00 S ATOM 0 H CYS A 55 9.368 0.518 3.100 1.00 0.00 H new ATOM 0 HA CYS A 55 9.910 -2.347 3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 55 7.811 -1.024 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.159 -2.739 1.377 1.00 0.00 H new ATOM 818 N VAL A 56 10.721 0.038 1.044 1.00 0.00 N ATOM 819 CA VAL A 56 11.626 0.409 -0.046 1.00 0.00 C ATOM 820 C VAL A 56 13.040 0.275 0.519 1.00 0.00 C ATOM 821 O VAL A 56 13.527 1.165 1.220 1.00 0.00 O ATOM 822 CB VAL A 56 11.285 1.815 -0.579 1.00 0.00 C ATOM 823 CG1 VAL A 56 12.321 2.440 -1.508 1.00 0.00 C ATOM 824 CG2 VAL A 56 9.940 1.768 -1.323 1.00 0.00 C ATOM 0 H VAL A 56 10.334 0.839 1.543 1.00 0.00 H new ATOM 0 HA VAL A 56 11.529 -0.239 -0.917 1.00 0.00 H new ATOM 0 HB VAL A 56 11.255 2.448 0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 56 11.980 3.426 -1.822 1.00 0.00 H new ATOM 0 HG12 VAL A 56 13.271 2.535 -0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 56 12.454 1.806 -2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.698 2.762 -1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 56 10.010 1.070 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.157 1.439 -0.639 1.00 0.00 H new ATOM 834 N GLY A 57 13.669 -0.879 0.277 1.00 0.00 N ATOM 835 CA GLY A 57 15.017 -1.135 0.753 1.00 0.00 C ATOM 836 C GLY A 57 16.004 -0.289 -0.025 1.00 0.00 C ATOM 837 O GLY A 57 16.801 0.430 0.608 1.00 0.00 O ATOM 0 H GLY A 57 13.257 -1.650 -0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 57 15.087 -0.906 1.816 1.00 0.00 H new ATOM 0 HA3 GLY A 57 15.259 -2.192 0.638 1.00 0.00 H new TER 841 GLY A 57