USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 268 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.226 X(o=0.23,f=-0.08) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= 0.00686 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.061) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.996 -10.378 -13.977 1.00 0.00 N ATOM 2 CA ALA A 1 11.219 -10.277 -12.724 1.00 0.00 C ATOM 3 C ALA A 1 11.193 -8.794 -12.241 1.00 0.00 C ATOM 4 O ALA A 1 12.250 -8.310 -11.817 1.00 0.00 O ATOM 5 CB ALA A 1 11.814 -11.217 -11.663 1.00 0.00 C ATOM 0 H1 ALA A 1 12.012 -11.367 -14.297 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.554 -9.785 -14.708 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.969 -10.053 -13.809 1.00 0.00 H new ATOM 0 HA ALA A 1 10.189 -10.588 -12.899 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.237 -11.138 -10.742 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.779 -12.244 -12.026 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.849 -10.937 -11.468 1.00 0.00 H new ATOM 13 N PRO A 2 10.048 -8.040 -12.253 1.00 0.00 N ATOM 14 CA PRO A 2 9.998 -6.622 -11.803 1.00 0.00 C ATOM 15 C PRO A 2 10.305 -6.422 -10.291 1.00 0.00 C ATOM 16 O PRO A 2 9.633 -7.002 -9.431 1.00 0.00 O ATOM 17 CB PRO A 2 8.563 -6.182 -12.164 1.00 0.00 C ATOM 18 CG PRO A 2 8.120 -7.132 -13.275 1.00 0.00 C ATOM 19 CD PRO A 2 8.800 -8.456 -12.922 1.00 0.00 C ATOM 0 HA PRO A 2 10.772 -6.025 -12.286 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.901 -6.250 -11.301 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.542 -5.145 -12.501 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.035 -7.235 -13.303 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.431 -6.772 -14.256 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.177 -9.064 -12.266 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.002 -9.052 -13.812 1.00 0.00 H new ATOM 27 N ARG A 3 11.337 -5.614 -9.993 1.00 0.00 N ATOM 28 CA ARG A 3 11.834 -5.407 -8.610 1.00 0.00 C ATOM 29 C ARG A 3 11.221 -4.088 -8.065 1.00 0.00 C ATOM 30 O ARG A 3 11.737 -2.991 -8.306 1.00 0.00 O ATOM 31 CB ARG A 3 13.389 -5.401 -8.616 1.00 0.00 C ATOM 32 CG ARG A 3 14.114 -6.676 -9.117 1.00 0.00 C ATOM 33 CD ARG A 3 13.796 -7.971 -8.337 1.00 0.00 C ATOM 34 NE ARG A 3 14.474 -9.157 -8.920 1.00 0.00 N ATOM 35 CZ ARG A 3 15.691 -9.610 -8.557 1.00 0.00 C ATOM 36 NH1 ARG A 3 16.455 -9.039 -7.628 1.00 0.00 N ATOM 37 NH2 ARG A 3 16.157 -10.686 -9.165 1.00 0.00 N ATOM 0 H ARG A 3 11.852 -5.085 -10.697 1.00 0.00 H new ATOM 0 HA ARG A 3 11.527 -6.216 -7.947 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.718 -4.564 -9.232 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.727 -5.201 -7.599 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.857 -6.831 -10.165 1.00 0.00 H new ATOM 0 HG3 ARG A 3 15.189 -6.502 -9.075 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.104 -7.852 -7.298 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.719 -8.136 -8.333 1.00 0.00 H new ATOM 0 HE ARG A 3 13.981 -9.668 -9.652 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.128 -8.204 -7.141 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.367 -9.436 -7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.600 -11.147 -9.884 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.074 -11.056 -8.915 1.00 0.00 H new ATOM 51 N LEU A 4 10.074 -4.220 -7.373 1.00 0.00 N ATOM 52 CA LEU A 4 9.166 -3.083 -7.100 1.00 0.00 C ATOM 53 C LEU A 4 9.236 -2.644 -5.602 1.00 0.00 C ATOM 54 O LEU A 4 9.077 -3.510 -4.733 1.00 0.00 O ATOM 55 CB LEU A 4 7.713 -3.500 -7.455 1.00 0.00 C ATOM 56 CG LEU A 4 7.416 -3.916 -8.924 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.931 -4.277 -9.054 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.786 -2.850 -9.976 1.00 0.00 C ATOM 0 H LEU A 4 9.750 -5.108 -6.989 1.00 0.00 H new ATOM 0 HA LEU A 4 9.477 -2.236 -7.712 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.436 -4.333 -6.809 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.055 -2.668 -7.203 1.00 0.00 H new ATOM 0 HG LEU A 4 8.054 -4.774 -9.135 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.716 -4.570 -10.082 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.698 -5.105 -8.385 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.322 -3.413 -8.788 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.546 -3.223 -10.972 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.221 -1.938 -9.784 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.853 -2.635 -9.917 1.00 0.00 H new ATOM 70 N PRO A 5 9.365 -1.329 -5.246 1.00 0.00 N ATOM 71 CA PRO A 5 9.096 -0.819 -3.869 1.00 0.00 C ATOM 72 C PRO A 5 7.678 -1.133 -3.297 1.00 0.00 C ATOM 73 O PRO A 5 6.809 -1.629 -4.016 1.00 0.00 O ATOM 74 CB PRO A 5 9.306 0.703 -4.044 1.00 0.00 C ATOM 75 CG PRO A 5 10.229 0.864 -5.248 1.00 0.00 C ATOM 76 CD PRO A 5 9.799 -0.268 -6.176 1.00 0.00 C ATOM 0 HA PRO A 5 9.744 -1.302 -3.137 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.356 1.211 -4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.750 1.141 -3.150 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.107 1.839 -5.720 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.278 0.775 -4.965 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.990 0.041 -6.838 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.620 -0.601 -6.810 1.00 0.00 H new ATOM 84 N GLN A 6 7.441 -0.818 -2.014 1.00 0.00 N ATOM 85 CA GLN A 6 6.084 -0.842 -1.411 1.00 0.00 C ATOM 86 C GLN A 6 5.410 0.549 -1.596 1.00 0.00 C ATOM 87 O GLN A 6 6.046 1.605 -1.493 1.00 0.00 O ATOM 88 CB GLN A 6 6.202 -1.265 0.077 1.00 0.00 C ATOM 89 CG GLN A 6 4.888 -1.666 0.787 1.00 0.00 C ATOM 90 CD GLN A 6 4.250 -2.988 0.314 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.922 -3.980 0.033 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.932 -3.044 0.246 1.00 0.00 N ATOM 0 H GLN A 6 8.175 -0.540 -1.362 1.00 0.00 H new ATOM 0 HA GLN A 6 5.446 -1.572 -1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.893 -2.105 0.139 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.651 -0.441 0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.082 -1.740 1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.163 -0.864 0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.374 -2.223 0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.472 -3.909 -0.039 1.00 0.00 H new ATOM 101 N CYS A 7 4.099 0.512 -1.876 1.00 0.00 N ATOM 102 CA CYS A 7 3.303 1.721 -2.221 1.00 0.00 C ATOM 103 C CYS A 7 3.125 2.724 -1.037 1.00 0.00 C ATOM 104 O CYS A 7 3.171 2.350 0.140 1.00 0.00 O ATOM 105 CB CYS A 7 1.917 1.286 -2.752 1.00 0.00 C ATOM 106 SG CYS A 7 1.996 0.465 -4.358 1.00 0.00 S ATOM 0 H CYS A 7 3.553 -0.349 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 7 3.866 2.256 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.453 0.614 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.274 2.162 -2.831 1.00 0.00 H new ATOM 111 N GLN A 8 2.914 4.004 -1.395 1.00 0.00 N ATOM 112 CA GLN A 8 2.652 5.110 -0.428 1.00 0.00 C ATOM 113 C GLN A 8 1.153 5.551 -0.382 1.00 0.00 C ATOM 114 O GLN A 8 0.600 5.677 0.715 1.00 0.00 O ATOM 115 CB GLN A 8 3.643 6.289 -0.686 1.00 0.00 C ATOM 116 CG GLN A 8 3.488 7.090 -2.007 1.00 0.00 C ATOM 117 CD GLN A 8 4.638 8.070 -2.288 1.00 0.00 C ATOM 118 OE1 GLN A 8 4.826 9.059 -1.580 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.424 7.835 -3.328 1.00 0.00 N ATOM 0 H GLN A 8 2.919 4.312 -2.367 1.00 0.00 H new ATOM 0 HA GLN A 8 2.843 4.731 0.576 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.552 6.990 0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.656 5.888 -0.655 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.412 6.388 -2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.551 7.646 -1.974 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.265 7.014 -3.912 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.188 8.475 -3.544 1.00 0.00 H new ATOM 128 N GLY A 9 0.515 5.801 -1.543 1.00 0.00 N ATOM 129 CA GLY A 9 -0.837 6.395 -1.625 1.00 0.00 C ATOM 130 C GLY A 9 -0.852 7.423 -2.764 1.00 0.00 C ATOM 131 O GLY A 9 -0.521 8.590 -2.536 1.00 0.00 O ATOM 0 H GLY A 9 0.924 5.596 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.581 5.619 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.098 6.873 -0.681 1.00 0.00 H new ATOM 135 N ASP A 10 -1.185 6.964 -3.991 1.00 0.00 N ATOM 136 CA ASP A 10 -1.009 7.731 -5.261 1.00 0.00 C ATOM 137 C ASP A 10 0.513 7.959 -5.538 1.00 0.00 C ATOM 138 O ASP A 10 1.107 8.932 -5.062 1.00 0.00 O ATOM 139 CB ASP A 10 -1.889 9.016 -5.317 1.00 0.00 C ATOM 140 CG ASP A 10 -2.032 9.615 -6.723 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.162 10.415 -7.132 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.014 9.284 -7.424 1.00 0.00 O ATOM 0 H ASP A 10 -1.589 6.039 -4.137 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.388 7.135 -6.091 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.881 8.782 -4.931 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.459 9.768 -4.655 1.00 0.00 H new ATOM 147 N ASP A 11 1.132 7.009 -6.257 1.00 0.00 N ATOM 148 CA ASP A 11 2.609 6.849 -6.291 1.00 0.00 C ATOM 149 C ASP A 11 3.288 7.589 -7.477 1.00 0.00 C ATOM 150 O ASP A 11 2.693 7.844 -8.529 1.00 0.00 O ATOM 151 CB ASP A 11 2.916 5.325 -6.363 1.00 0.00 C ATOM 152 CG ASP A 11 2.815 4.600 -5.018 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.690 4.282 -4.575 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.873 4.351 -4.400 1.00 0.00 O ATOM 0 H ASP A 11 0.633 6.330 -6.831 1.00 0.00 H new ATOM 0 HA ASP A 11 3.021 7.302 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.226 4.860 -7.067 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.920 5.187 -6.763 1.00 0.00 H new ATOM 159 N GLN A 12 4.592 7.861 -7.284 1.00 0.00 N ATOM 160 CA GLN A 12 5.517 8.283 -8.375 1.00 0.00 C ATOM 161 C GLN A 12 5.988 7.098 -9.284 1.00 0.00 C ATOM 162 O GLN A 12 6.008 7.272 -10.506 1.00 0.00 O ATOM 163 CB GLN A 12 6.749 9.017 -7.772 1.00 0.00 C ATOM 164 CG GLN A 12 6.441 10.386 -7.120 1.00 0.00 C ATOM 165 CD GLN A 12 7.685 11.056 -6.515 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.079 10.774 -5.384 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.328 11.957 -7.241 1.00 0.00 N ATOM 0 H GLN A 12 5.043 7.797 -6.371 1.00 0.00 H new ATOM 0 HA GLN A 12 4.954 8.960 -9.017 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.208 8.370 -7.024 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.487 9.165 -8.561 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.006 11.049 -7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.692 10.250 -6.340 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.997 12.187 -8.178 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.154 12.421 -6.863 1.00 0.00 H new ATOM 176 N GLU A 13 6.367 5.931 -8.712 1.00 0.00 N ATOM 177 CA GLU A 13 6.840 4.742 -9.483 1.00 0.00 C ATOM 178 C GLU A 13 5.869 3.529 -9.304 1.00 0.00 C ATOM 179 O GLU A 13 4.957 3.529 -8.468 1.00 0.00 O ATOM 180 CB GLU A 13 8.293 4.378 -9.041 1.00 0.00 C ATOM 181 CG GLU A 13 9.391 5.451 -9.244 1.00 0.00 C ATOM 182 CD GLU A 13 9.651 5.825 -10.707 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.420 5.111 -11.388 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.084 6.833 -11.183 1.00 0.00 O ATOM 0 H GLU A 13 6.356 5.781 -7.703 1.00 0.00 H new ATOM 0 HA GLU A 13 6.848 4.989 -10.545 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.268 4.118 -7.983 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.595 3.481 -9.582 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.108 6.350 -8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.320 5.089 -8.804 1.00 0.00 H new ATOM 191 N LYS A 14 6.092 2.467 -10.108 1.00 0.00 N ATOM 192 CA LYS A 14 5.335 1.186 -10.007 1.00 0.00 C ATOM 193 C LYS A 14 5.739 0.423 -8.707 1.00 0.00 C ATOM 194 O LYS A 14 6.928 0.268 -8.409 1.00 0.00 O ATOM 195 CB LYS A 14 5.598 0.357 -11.294 1.00 0.00 C ATOM 196 CG LYS A 14 4.726 -0.913 -11.427 1.00 0.00 C ATOM 197 CD LYS A 14 4.944 -1.665 -12.753 1.00 0.00 C ATOM 198 CE LYS A 14 4.094 -2.944 -12.843 1.00 0.00 C ATOM 199 NZ LYS A 14 4.281 -3.627 -14.134 1.00 0.00 N ATOM 0 H LYS A 14 6.797 2.466 -10.845 1.00 0.00 H new ATOM 0 HA LYS A 14 4.264 1.373 -9.935 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.426 0.993 -12.162 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.648 0.065 -11.315 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.945 -1.584 -10.596 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.675 -0.634 -11.344 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.697 -1.007 -13.586 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.998 -1.924 -12.853 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.364 -3.619 -12.031 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.041 -2.692 -12.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.033 -4.632 -14.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.668 -3.189 -14.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.274 -3.543 -14.430 1.00 0.00 H new ATOM 213 N CYS A 15 4.731 0.005 -7.921 1.00 0.00 N ATOM 214 CA CYS A 15 4.931 -0.462 -6.526 1.00 0.00 C ATOM 215 C CYS A 15 3.922 -1.588 -6.145 1.00 0.00 C ATOM 216 O CYS A 15 2.934 -1.862 -6.836 1.00 0.00 O ATOM 217 CB CYS A 15 4.810 0.768 -5.588 1.00 0.00 C ATOM 218 SG CYS A 15 3.148 1.462 -5.649 1.00 0.00 S ATOM 0 H CYS A 15 3.758 -0.021 -8.227 1.00 0.00 H new ATOM 0 HA CYS A 15 5.921 -0.906 -6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.049 0.476 -4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.536 1.526 -5.881 1.00 0.00 H new ATOM 223 N LEU A 16 4.184 -2.219 -4.989 1.00 0.00 N ATOM 224 CA LEU A 16 3.335 -3.291 -4.411 1.00 0.00 C ATOM 225 C LEU A 16 2.143 -2.664 -3.637 1.00 0.00 C ATOM 226 O LEU A 16 2.325 -2.040 -2.587 1.00 0.00 O ATOM 227 CB LEU A 16 4.183 -4.161 -3.438 1.00 0.00 C ATOM 228 CG LEU A 16 5.289 -5.056 -4.058 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.253 -5.541 -2.958 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.698 -6.251 -4.832 1.00 0.00 C ATOM 0 H LEU A 16 5.000 -2.001 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 16 2.951 -3.914 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.655 -3.495 -2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.502 -4.805 -2.881 1.00 0.00 H new ATOM 0 HG LEU A 16 5.842 -4.452 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.026 -6.168 -3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.717 -4.681 -2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.699 -6.118 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.507 -6.850 -5.249 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.103 -6.865 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.065 -5.884 -5.640 1.00 0.00 H new ATOM 242 N CYS A 17 0.927 -2.848 -4.172 1.00 0.00 N ATOM 243 CA CYS A 17 -0.330 -2.421 -3.511 1.00 0.00 C ATOM 244 C CYS A 17 -0.884 -3.650 -2.747 1.00 0.00 C ATOM 245 O CYS A 17 -1.298 -4.632 -3.375 1.00 0.00 O ATOM 246 CB CYS A 17 -1.304 -1.884 -4.584 1.00 0.00 C ATOM 247 SG CYS A 17 -2.418 -0.687 -3.842 1.00 0.00 S ATOM 0 H CYS A 17 0.780 -3.297 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.175 -1.612 -2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.745 -1.421 -5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.874 -2.706 -5.017 1.00 0.00 H new ATOM 252 N ASN A 18 -0.791 -3.615 -1.396 1.00 0.00 N ATOM 253 CA ASN A 18 -0.975 -4.794 -0.496 1.00 0.00 C ATOM 254 C ASN A 18 0.233 -5.766 -0.668 1.00 0.00 C ATOM 255 O ASN A 18 1.241 -5.662 0.035 1.00 0.00 O ATOM 256 CB ASN A 18 -2.423 -5.409 -0.564 1.00 0.00 C ATOM 257 CG ASN A 18 -2.734 -6.708 0.203 1.00 0.00 C ATOM 258 OD1 ASN A 18 -3.366 -7.633 -0.304 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.300 -6.795 1.437 1.00 0.00 N ATOM 0 H ASN A 18 -0.583 -2.756 -0.887 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.944 -4.483 0.548 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.118 -4.647 -0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.653 -5.587 -1.614 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.486 -7.635 1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.777 -6.023 1.849 1.00 0.00 H new ATOM 266 N LYS A 19 0.095 -6.690 -1.623 1.00 0.00 N ATOM 267 CA LYS A 19 1.175 -7.604 -2.077 1.00 0.00 C ATOM 268 C LYS A 19 0.879 -8.020 -3.558 1.00 0.00 C ATOM 269 O LYS A 19 0.775 -9.210 -3.877 1.00 0.00 O ATOM 270 CB LYS A 19 1.385 -8.800 -1.087 1.00 0.00 C ATOM 271 CG LYS A 19 0.126 -9.430 -0.434 1.00 0.00 C ATOM 272 CD LYS A 19 0.359 -10.832 0.167 1.00 0.00 C ATOM 273 CE LYS A 19 -0.897 -11.478 0.787 1.00 0.00 C ATOM 274 NZ LYS A 19 -1.347 -10.818 2.029 1.00 0.00 N ATOM 0 H LYS A 19 -0.784 -6.836 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 19 2.138 -7.094 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.914 -9.588 -1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.043 -8.461 -0.287 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.233 -8.765 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.664 -9.495 -1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.743 -11.489 -0.614 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.132 -10.762 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.707 -11.453 0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.690 -12.527 0.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.193 -11.301 2.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.590 -10.864 2.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.575 -9.823 1.830 1.00 0.00 H new ATOM 288 N ASP A 20 0.762 -7.023 -4.468 1.00 0.00 N ATOM 289 CA ASP A 20 0.466 -7.246 -5.908 1.00 0.00 C ATOM 290 C ASP A 20 0.911 -5.980 -6.697 1.00 0.00 C ATOM 291 O ASP A 20 0.638 -4.844 -6.298 1.00 0.00 O ATOM 292 CB ASP A 20 -1.032 -7.557 -6.144 1.00 0.00 C ATOM 293 CG ASP A 20 -1.364 -8.124 -7.533 1.00 0.00 C ATOM 294 OD1 ASP A 20 -1.282 -9.358 -7.716 1.00 0.00 O ATOM 295 OD2 ASP A 20 -1.701 -7.336 -8.445 1.00 0.00 O ATOM 0 H ASP A 20 0.870 -6.038 -4.225 1.00 0.00 H new ATOM 0 HA ASP A 20 1.018 -8.117 -6.261 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.364 -8.269 -5.388 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.606 -6.643 -5.994 1.00 0.00 H new ATOM 300 N GLU A 21 1.541 -6.196 -7.862 1.00 0.00 N ATOM 301 CA GLU A 21 2.070 -5.108 -8.727 1.00 0.00 C ATOM 302 C GLU A 21 0.970 -4.159 -9.297 1.00 0.00 C ATOM 303 O GLU A 21 -0.088 -4.609 -9.750 1.00 0.00 O ATOM 304 CB GLU A 21 2.935 -5.741 -9.851 1.00 0.00 C ATOM 305 CG GLU A 21 2.254 -6.688 -10.868 1.00 0.00 C ATOM 306 CD GLU A 21 3.240 -7.218 -11.913 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.941 -8.217 -11.633 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.324 -6.636 -13.017 1.00 0.00 O ATOM 0 H GLU A 21 1.703 -7.130 -8.240 1.00 0.00 H new ATOM 0 HA GLU A 21 2.686 -4.458 -8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.394 -4.927 -10.413 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.744 -6.295 -9.374 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.804 -7.527 -10.337 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.445 -6.158 -11.370 1.00 0.00 H new ATOM 315 N CYS A 22 1.239 -2.842 -9.222 1.00 0.00 N ATOM 316 CA CYS A 22 0.236 -1.789 -9.516 1.00 0.00 C ATOM 317 C CYS A 22 0.941 -0.545 -10.142 1.00 0.00 C ATOM 318 O CYS A 22 1.832 0.004 -9.481 1.00 0.00 O ATOM 319 CB CYS A 22 -0.502 -1.395 -8.221 1.00 0.00 C ATOM 320 SG CYS A 22 -1.895 -0.323 -8.607 1.00 0.00 S ATOM 0 H CYS A 22 2.153 -2.474 -8.957 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.492 -2.173 -10.230 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.853 -2.289 -7.706 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.183 -0.885 -7.543 1.00 0.00 H new ATOM 325 N PRO A 23 0.571 -0.028 -11.355 1.00 0.00 N ATOM 326 CA PRO A 23 1.161 1.213 -11.937 1.00 0.00 C ATOM 327 C PRO A 23 1.075 2.521 -11.070 1.00 0.00 C ATOM 328 O PRO A 23 0.209 2.584 -10.189 1.00 0.00 O ATOM 329 CB PRO A 23 0.374 1.365 -13.256 1.00 0.00 C ATOM 330 CG PRO A 23 -0.053 -0.049 -13.634 1.00 0.00 C ATOM 331 CD PRO A 23 -0.348 -0.709 -12.290 1.00 0.00 C ATOM 0 HA PRO A 23 2.241 1.101 -12.035 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.491 2.016 -13.125 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.993 1.810 -14.035 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.932 -0.043 -14.279 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.735 -0.574 -14.174 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.389 -0.574 -11.998 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.163 -1.783 -12.322 1.00 0.00 H new ATOM 339 N PRO A 24 1.916 3.581 -11.283 1.00 0.00 N ATOM 340 CA PRO A 24 1.898 4.815 -10.451 1.00 0.00 C ATOM 341 C PRO A 24 0.590 5.650 -10.563 1.00 0.00 C ATOM 342 O PRO A 24 0.086 5.892 -11.665 1.00 0.00 O ATOM 343 CB PRO A 24 3.130 5.586 -10.959 1.00 0.00 C ATOM 344 CG PRO A 24 3.429 5.049 -12.357 1.00 0.00 C ATOM 345 CD PRO A 24 2.992 3.588 -12.294 1.00 0.00 C ATOM 0 HA PRO A 24 1.929 4.584 -9.386 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.932 6.658 -10.989 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.982 5.437 -10.295 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.878 5.597 -13.121 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.488 5.139 -12.601 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.633 3.237 -13.261 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.817 2.937 -12.004 1.00 0.00 H new ATOM 353 N GLY A 25 0.051 6.049 -9.399 1.00 0.00 N ATOM 354 CA GLY A 25 -1.280 6.695 -9.314 1.00 0.00 C ATOM 355 C GLY A 25 -2.408 5.788 -8.771 1.00 0.00 C ATOM 356 O GLY A 25 -3.127 6.190 -7.853 1.00 0.00 O ATOM 0 H GLY A 25 0.515 5.937 -8.497 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.201 7.575 -8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.562 7.046 -10.307 1.00 0.00 H new ATOM 360 N GLN A 26 -2.578 4.589 -9.360 1.00 0.00 N ATOM 361 CA GLN A 26 -3.726 3.682 -9.073 1.00 0.00 C ATOM 362 C GLN A 26 -3.784 2.998 -7.667 1.00 0.00 C ATOM 363 O GLN A 26 -4.867 2.519 -7.320 1.00 0.00 O ATOM 364 CB GLN A 26 -3.789 2.599 -10.192 1.00 0.00 C ATOM 365 CG GLN A 26 -4.157 3.137 -11.598 1.00 0.00 C ATOM 366 CD GLN A 26 -4.439 2.052 -12.648 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.584 1.811 -13.026 1.00 0.00 O ATOM 368 NE2 GLN A 26 -3.417 1.390 -13.163 1.00 0.00 N ATOM 0 H GLN A 26 -1.927 4.214 -10.050 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.595 4.339 -9.058 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.821 2.101 -10.251 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.520 1.843 -9.905 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.037 3.774 -11.509 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.342 3.766 -11.956 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.468 1.592 -12.848 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.578 0.678 -13.875 1.00 0.00 H new ATOM 377 N CYS A 27 -2.705 2.940 -6.853 1.00 0.00 N ATOM 378 CA CYS A 27 -2.740 2.269 -5.525 1.00 0.00 C ATOM 379 C CYS A 27 -3.501 3.118 -4.466 1.00 0.00 C ATOM 380 O CYS A 27 -3.044 4.186 -4.045 1.00 0.00 O ATOM 381 CB CYS A 27 -1.308 1.952 -5.057 1.00 0.00 C ATOM 382 SG CYS A 27 -1.378 0.991 -3.530 1.00 0.00 S ATOM 0 H CYS A 27 -1.800 3.347 -7.088 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.290 1.334 -5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.777 1.394 -5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.754 2.876 -4.894 1.00 0.00 H new ATOM 387 N ARG A 28 -4.678 2.610 -4.068 1.00 0.00 N ATOM 388 CA ARG A 28 -5.616 3.300 -3.146 1.00 0.00 C ATOM 389 C ARG A 28 -5.528 2.666 -1.733 1.00 0.00 C ATOM 390 O ARG A 28 -5.397 1.447 -1.603 1.00 0.00 O ATOM 391 CB ARG A 28 -7.068 3.158 -3.678 1.00 0.00 C ATOM 392 CG ARG A 28 -7.377 3.626 -5.116 1.00 0.00 C ATOM 393 CD ARG A 28 -6.937 5.058 -5.474 1.00 0.00 C ATOM 394 NE ARG A 28 -7.263 5.320 -6.893 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.787 6.353 -7.613 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.011 7.314 -7.114 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.114 6.420 -8.890 1.00 0.00 N ATOM 0 H ARG A 28 -5.016 1.698 -4.377 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.346 4.355 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.346 2.107 -3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.723 3.708 -3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.898 2.936 -5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.452 3.547 -5.279 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.443 5.779 -4.832 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.867 5.177 -5.305 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.895 4.670 -7.360 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.744 7.294 -6.130 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.684 8.070 -7.716 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.710 5.702 -9.302 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.771 7.190 -9.465 1.00 0.00 H new ATOM 411 N PHE A 29 -5.619 3.500 -0.683 1.00 0.00 N ATOM 412 CA PHE A 29 -5.405 3.056 0.723 1.00 0.00 C ATOM 413 C PHE A 29 -6.736 3.241 1.527 1.00 0.00 C ATOM 414 O PHE A 29 -6.962 4.348 2.031 1.00 0.00 O ATOM 415 CB PHE A 29 -4.200 3.831 1.344 1.00 0.00 C ATOM 416 CG PHE A 29 -2.800 3.256 1.033 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.283 3.272 -0.269 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.021 2.717 2.065 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.026 2.738 -0.537 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.757 2.196 1.797 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.264 2.203 0.496 1.00 0.00 C ATOM 0 H PHE A 29 -5.840 4.492 -0.773 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.148 1.998 0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.235 4.862 0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.329 3.859 2.426 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.864 3.702 -1.071 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.403 2.705 3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.643 2.739 -1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.160 1.787 2.599 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.713 1.792 0.288 1.00 0.00 H new ATOM 431 N PRO A 30 -7.623 2.214 1.710 1.00 0.00 N ATOM 432 CA PRO A 30 -8.839 2.331 2.562 1.00 0.00 C ATOM 433 C PRO A 30 -8.542 2.215 4.093 1.00 0.00 C ATOM 434 O PRO A 30 -7.531 1.644 4.522 1.00 0.00 O ATOM 435 CB PRO A 30 -9.716 1.185 2.023 1.00 0.00 C ATOM 436 CG PRO A 30 -8.729 0.120 1.547 1.00 0.00 C ATOM 437 CD PRO A 30 -7.552 0.922 0.998 1.00 0.00 C ATOM 0 HA PRO A 30 -9.316 3.309 2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.374 0.794 2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.353 1.526 1.207 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.421 -0.532 2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.169 -0.517 0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.605 0.416 1.186 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.632 1.058 -0.081 1.00 0.00 H new ATOM 445 N ARG A 31 -9.453 2.781 4.901 1.00 0.00 N ATOM 446 CA ARG A 31 -9.236 2.996 6.358 1.00 0.00 C ATOM 447 C ARG A 31 -9.446 1.712 7.227 1.00 0.00 C ATOM 448 O ARG A 31 -10.044 0.716 6.799 1.00 0.00 O ATOM 449 CB ARG A 31 -10.179 4.148 6.823 1.00 0.00 C ATOM 450 CG ARG A 31 -9.838 5.553 6.269 1.00 0.00 C ATOM 451 CD ARG A 31 -10.784 6.646 6.797 1.00 0.00 C ATOM 452 NE ARG A 31 -10.421 7.974 6.245 1.00 0.00 N ATOM 453 CZ ARG A 31 -11.082 9.117 6.514 1.00 0.00 C ATOM 454 NH1 ARG A 31 -12.149 9.190 7.308 1.00 0.00 N ATOM 455 NH2 ARG A 31 -10.647 10.232 5.955 1.00 0.00 N ATOM 0 H ARG A 31 -10.362 3.105 4.572 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.190 3.264 6.506 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.199 3.899 6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.161 4.192 7.912 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.812 5.806 6.537 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.887 5.531 5.180 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.812 6.404 6.527 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.739 6.676 7.886 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.617 8.025 5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.511 8.347 7.754 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.604 10.089 7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.833 10.211 5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.125 11.114 6.138 1.00 0.00 H new ATOM 469 N GLY A 32 -8.931 1.765 8.472 1.00 0.00 N ATOM 470 CA GLY A 32 -9.224 0.754 9.513 1.00 0.00 C ATOM 471 C GLY A 32 -8.467 -0.574 9.328 1.00 0.00 C ATOM 472 O GLY A 32 -7.233 -0.592 9.329 1.00 0.00 O ATOM 0 H GLY A 32 -8.303 2.505 8.785 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.974 1.170 10.489 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.295 0.552 9.517 1.00 0.00 H new ATOM 476 N ASP A 33 -9.230 -1.665 9.153 1.00 0.00 N ATOM 477 CA ASP A 33 -8.678 -2.992 8.779 1.00 0.00 C ATOM 478 C ASP A 33 -9.106 -3.343 7.318 1.00 0.00 C ATOM 479 O ASP A 33 -9.814 -4.326 7.071 1.00 0.00 O ATOM 480 CB ASP A 33 -9.151 -4.033 9.832 1.00 0.00 C ATOM 481 CG ASP A 33 -8.455 -3.944 11.199 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.344 -4.500 11.350 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.015 -3.315 12.124 1.00 0.00 O ATOM 0 H ASP A 33 -10.244 -1.660 9.265 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.588 -2.991 8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.224 -3.914 9.980 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.994 -5.033 9.427 1.00 0.00 H new ATOM 488 N ALA A 34 -8.630 -2.536 6.347 1.00 0.00 N ATOM 489 CA ALA A 34 -8.831 -2.778 4.901 1.00 0.00 C ATOM 490 C ALA A 34 -7.484 -2.513 4.179 1.00 0.00 C ATOM 491 O ALA A 34 -6.848 -1.463 4.343 1.00 0.00 O ATOM 492 CB ALA A 34 -9.952 -1.873 4.365 1.00 0.00 C ATOM 0 H ALA A 34 -8.092 -1.692 6.544 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.138 -3.808 4.719 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.092 -2.059 3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.879 -2.089 4.896 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.681 -0.828 4.518 1.00 0.00 H new ATOM 498 N ASP A 35 -7.066 -3.502 3.378 1.00 0.00 N ATOM 499 CA ASP A 35 -5.717 -3.529 2.745 1.00 0.00 C ATOM 500 C ASP A 35 -5.657 -2.709 1.406 1.00 0.00 C ATOM 501 O ASP A 35 -6.694 -2.577 0.745 1.00 0.00 O ATOM 502 CB ASP A 35 -5.257 -4.989 2.495 1.00 0.00 C ATOM 503 CG ASP A 35 -5.057 -5.853 3.750 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.006 -5.720 4.416 1.00 0.00 O ATOM 505 OD2 ASP A 35 -5.951 -6.667 4.073 1.00 0.00 O ATOM 0 H ASP A 35 -7.643 -4.310 3.144 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.036 -3.050 3.448 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.992 -5.477 1.855 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.319 -4.964 1.941 1.00 0.00 H new ATOM 510 N PRO A 36 -4.482 -2.169 0.950 1.00 0.00 N ATOM 511 CA PRO A 36 -4.393 -1.325 -0.273 1.00 0.00 C ATOM 512 C PRO A 36 -4.742 -2.049 -1.607 1.00 0.00 C ATOM 513 O PRO A 36 -4.106 -3.044 -1.966 1.00 0.00 O ATOM 514 CB PRO A 36 -2.940 -0.806 -0.260 1.00 0.00 C ATOM 515 CG PRO A 36 -2.434 -1.009 1.167 1.00 0.00 C ATOM 516 CD PRO A 36 -3.211 -2.210 1.699 1.00 0.00 C ATOM 0 HA PRO A 36 -5.142 -0.533 -0.243 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.324 -1.353 -0.974 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.899 0.246 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.360 -1.197 1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.611 -0.123 1.777 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.674 -3.142 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.378 -2.134 2.774 1.00 0.00 H new ATOM 524 N TYR A 37 -5.760 -1.541 -2.323 1.00 0.00 N ATOM 525 CA TYR A 37 -6.239 -2.144 -3.598 1.00 0.00 C ATOM 526 C TYR A 37 -5.726 -1.329 -4.818 1.00 0.00 C ATOM 527 O TYR A 37 -5.755 -0.094 -4.819 1.00 0.00 O ATOM 528 CB TYR A 37 -7.790 -2.299 -3.594 1.00 0.00 C ATOM 529 CG TYR A 37 -8.652 -1.019 -3.543 1.00 0.00 C ATOM 530 CD1 TYR A 37 -9.022 -0.365 -4.724 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.035 -0.481 -2.312 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.753 0.817 -4.671 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.769 0.700 -2.258 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.133 1.347 -3.438 1.00 0.00 C ATOM 535 OH TYR A 37 -10.821 2.531 -3.386 1.00 0.00 O ATOM 0 H TYR A 37 -6.277 -0.707 -2.044 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.824 -3.148 -3.687 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.071 -2.854 -4.489 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.060 -2.917 -2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.739 -0.780 -5.680 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.760 -0.985 -1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.026 1.324 -5.584 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.056 1.115 -1.303 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.010 2.759 -2.452 1.00 0.00 H new ATOM 545 N CYS A 38 -5.330 -2.043 -5.885 1.00 0.00 N ATOM 546 CA CYS A 38 -5.007 -1.419 -7.193 1.00 0.00 C ATOM 547 C CYS A 38 -6.314 -1.130 -7.984 1.00 0.00 C ATOM 548 O CYS A 38 -7.172 -2.010 -8.133 1.00 0.00 O ATOM 549 CB CYS A 38 -4.066 -2.361 -7.969 1.00 0.00 C ATOM 550 SG CYS A 38 -3.335 -1.481 -9.356 1.00 0.00 S ATOM 0 H CYS A 38 -5.224 -3.057 -5.874 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.502 -0.465 -7.045 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.283 -2.733 -7.309 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.619 -3.229 -8.328 1.00 0.00 H new ATOM 555 N GLU A 39 -6.464 0.116 -8.468 1.00 0.00 N ATOM 556 CA GLU A 39 -7.730 0.604 -9.078 1.00 0.00 C ATOM 557 C GLU A 39 -7.981 -0.012 -10.478 1.00 0.00 C ATOM 558 O GLU A 39 -7.081 0.022 -11.347 1.00 0.00 O ATOM 559 CB GLU A 39 -7.693 2.158 -9.129 1.00 0.00 C ATOM 560 CG GLU A 39 -9.024 2.871 -9.457 1.00 0.00 C ATOM 561 CD GLU A 39 -10.070 2.789 -8.338 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.081 3.674 -7.455 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.882 1.837 -8.336 1.00 0.00 O ATOM 564 OXT GLU A 39 -9.095 -0.536 -10.703 1.00 0.00 O ATOM 0 H GLU A 39 -5.721 0.815 -8.451 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.568 0.282 -8.460 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.340 2.522 -8.164 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.954 2.457 -9.872 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.819 3.920 -9.672 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.443 2.436 -10.364 1.00 0.00 H new TER 571 GLU A 39