USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 336 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 TYR N :NH3+ -136:sc= 1.09 (180deg=0.323) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.43 X(o=-0.43,f=0) USER MOD Single : A 7 GLN : amide:sc= -4.9! C(o=-4.9!,f=-8.9!) USER MOD Single : A 10 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.6) USER MOD Single : A 15 SER OG : rot -170:sc= -1.1 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00226 USER MOD Single : A 31 SER OG : rot -90:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 17:sc= 0.976 USER MOD Single : A 37 THR OG1 : rot -26:sc= 0.213 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.569 -5.542 -7.730 1.00 0.00 N ATOM 2 CA TYR A 1 13.385 -6.112 -6.366 1.00 0.00 C ATOM 3 C TYR A 1 12.013 -6.781 -6.277 1.00 0.00 C ATOM 4 O TYR A 1 11.072 -6.376 -6.929 1.00 0.00 O ATOM 5 CB TYR A 1 13.474 -4.991 -5.328 1.00 0.00 C ATOM 6 CG TYR A 1 12.682 -3.798 -5.804 1.00 0.00 C ATOM 7 CD1 TYR A 1 11.282 -3.834 -5.784 1.00 0.00 C ATOM 8 CD2 TYR A 1 13.346 -2.655 -6.266 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.547 -2.725 -6.224 1.00 0.00 C ATOM 10 CE2 TYR A 1 12.611 -1.547 -6.706 1.00 0.00 C ATOM 11 CZ TYR A 1 11.211 -1.582 -6.685 1.00 0.00 C ATOM 12 OH TYR A 1 10.488 -0.491 -7.119 1.00 0.00 O ATOM 0 H1 TYR A 1 14.525 -5.765 -8.073 1.00 0.00 H new ATOM 0 H2 TYR A 1 12.865 -5.953 -8.376 1.00 0.00 H new ATOM 0 H3 TYR A 1 13.446 -4.510 -7.694 1.00 0.00 H new ATOM 0 HA TYR A 1 14.164 -6.849 -6.171 1.00 0.00 H new ATOM 0 HB2 TYR A 1 13.088 -5.338 -4.369 1.00 0.00 H new ATOM 0 HB3 TYR A 1 14.515 -4.710 -5.170 1.00 0.00 H new ATOM 0 HD1 TYR A 1 10.769 -4.716 -5.430 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.426 -2.628 -6.283 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.467 -2.752 -6.207 1.00 0.00 H new ATOM 0 HE2 TYR A 1 13.124 -0.666 -7.062 1.00 0.00 H new ATOM 0 HH TYR A 1 11.103 0.217 -7.404 1.00 0.00 H new ATOM 24 N SER A 2 11.889 -7.805 -5.477 1.00 0.00 N ATOM 25 CA SER A 2 10.576 -8.497 -5.351 1.00 0.00 C ATOM 26 C SER A 2 10.213 -8.649 -3.873 1.00 0.00 C ATOM 27 O SER A 2 9.729 -9.677 -3.444 1.00 0.00 O ATOM 28 CB SER A 2 10.664 -9.881 -5.997 1.00 0.00 C ATOM 29 OG SER A 2 12.030 -10.216 -6.207 1.00 0.00 O ATOM 0 H SER A 2 12.640 -8.192 -4.906 1.00 0.00 H new ATOM 0 HA SER A 2 9.809 -7.907 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.190 -10.625 -5.357 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.126 -9.887 -6.945 1.00 0.00 H new ATOM 0 HG SER A 2 12.090 -11.103 -6.619 1.00 0.00 H new ATOM 35 N ARG A 3 10.439 -7.630 -3.091 1.00 0.00 N ATOM 36 CA ARG A 3 10.102 -7.714 -1.642 1.00 0.00 C ATOM 37 C ARG A 3 8.909 -6.802 -1.346 1.00 0.00 C ATOM 38 O ARG A 3 8.920 -5.627 -1.659 1.00 0.00 O ATOM 39 CB ARG A 3 11.305 -7.270 -0.810 1.00 0.00 C ATOM 40 CG ARG A 3 12.121 -8.498 -0.397 1.00 0.00 C ATOM 41 CD ARG A 3 12.559 -9.263 -1.647 1.00 0.00 C ATOM 42 NE ARG A 3 13.573 -10.289 -1.270 1.00 0.00 N ATOM 43 CZ ARG A 3 14.830 -10.109 -1.575 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.218 -10.191 -2.818 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.699 -9.847 -0.637 1.00 0.00 N ATOM 0 H ARG A 3 10.842 -6.743 -3.392 1.00 0.00 H new ATOM 0 HA ARG A 3 9.847 -8.742 -1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.926 -6.584 -1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.969 -6.729 0.075 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.994 -8.191 0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.525 -9.144 0.248 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.698 -9.741 -2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.978 -8.574 -2.380 1.00 0.00 H new ATOM 0 HE ARG A 3 13.285 -11.132 -0.774 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.540 -10.396 -3.552 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.200 -10.050 -3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.396 -9.783 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.681 -9.707 -0.876 1.00 0.00 H new ATOM 59 N CYS A 4 7.878 -7.331 -0.749 1.00 0.00 N ATOM 60 CA CYS A 4 6.685 -6.495 -0.439 1.00 0.00 C ATOM 61 C CYS A 4 6.159 -6.845 0.955 1.00 0.00 C ATOM 62 O CYS A 4 6.301 -7.958 1.420 1.00 0.00 O ATOM 63 CB CYS A 4 5.592 -6.765 -1.475 1.00 0.00 C ATOM 64 SG CYS A 4 4.964 -8.449 -1.263 1.00 0.00 S ATOM 0 H CYS A 4 7.810 -8.307 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 4 6.965 -5.442 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.781 -6.046 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.990 -6.638 -2.482 1.00 0.00 H new ATOM 69 N GLN A 5 5.546 -5.905 1.622 1.00 0.00 N ATOM 70 CA GLN A 5 5.006 -6.187 2.980 1.00 0.00 C ATOM 71 C GLN A 5 3.943 -7.282 2.882 1.00 0.00 C ATOM 72 O GLN A 5 3.815 -7.947 1.874 1.00 0.00 O ATOM 73 CB GLN A 5 4.378 -4.914 3.551 1.00 0.00 C ATOM 74 CG GLN A 5 5.383 -4.216 4.471 1.00 0.00 C ATOM 75 CD GLN A 5 4.772 -2.919 5.003 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.439 -1.905 5.074 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.524 -2.906 5.382 1.00 0.00 N ATOM 0 H GLN A 5 5.396 -4.954 1.284 1.00 0.00 H new ATOM 0 HA GLN A 5 5.812 -6.518 3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.085 -4.246 2.741 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.472 -5.160 4.105 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.650 -4.872 5.300 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.302 -4.001 3.926 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.964 -3.757 5.323 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.108 -2.045 5.738 1.00 0.00 H new ATOM 86 N LEU A 6 3.178 -7.476 3.922 1.00 0.00 N ATOM 87 CA LEU A 6 2.123 -8.529 3.883 1.00 0.00 C ATOM 88 C LEU A 6 0.776 -7.885 3.548 1.00 0.00 C ATOM 89 O LEU A 6 0.590 -6.695 3.701 1.00 0.00 O ATOM 90 CB LEU A 6 2.041 -9.219 5.246 1.00 0.00 C ATOM 91 CG LEU A 6 3.448 -9.602 5.710 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.388 -10.130 7.144 1.00 0.00 C ATOM 93 CD2 LEU A 6 4.010 -10.688 4.792 1.00 0.00 C ATOM 0 H LEU A 6 3.238 -6.952 4.795 1.00 0.00 H new ATOM 0 HA LEU A 6 2.370 -9.267 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.575 -8.555 5.974 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.414 -10.108 5.178 1.00 0.00 H new ATOM 0 HG LEU A 6 4.093 -8.724 5.673 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.391 -10.403 7.474 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.988 -9.357 7.800 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.743 -11.008 7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.012 -10.961 5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.364 -11.565 4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.055 -10.313 3.770 1.00 0.00 H new ATOM 105 N GLN A 7 -0.168 -8.663 3.093 1.00 0.00 N ATOM 106 CA GLN A 7 -1.499 -8.095 2.747 1.00 0.00 C ATOM 107 C GLN A 7 -2.198 -7.615 4.021 1.00 0.00 C ATOM 108 O GLN A 7 -1.896 -8.057 5.113 1.00 0.00 O ATOM 109 CB GLN A 7 -2.355 -9.170 2.072 1.00 0.00 C ATOM 110 CG GLN A 7 -3.736 -8.597 1.751 1.00 0.00 C ATOM 111 CD GLN A 7 -4.673 -8.832 2.937 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.234 -9.200 4.009 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.953 -8.628 2.792 1.00 0.00 N ATOM 0 H GLN A 7 -0.074 -9.668 2.946 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.367 -7.254 2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.871 -9.514 1.158 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.452 -10.036 2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.659 -7.530 1.540 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.139 -9.071 0.856 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.322 -8.319 1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.585 -8.777 3.578 1.00 0.00 H new ATOM 122 N GLY A 8 -3.134 -6.714 3.892 1.00 0.00 N ATOM 123 CA GLY A 8 -3.854 -6.205 5.094 1.00 0.00 C ATOM 124 C GLY A 8 -2.894 -5.386 5.961 1.00 0.00 C ATOM 125 O GLY A 8 -2.696 -5.674 7.125 1.00 0.00 O ATOM 0 H GLY A 8 -3.431 -6.308 3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.700 -5.589 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.257 -7.039 5.669 1.00 0.00 H new ATOM 129 N PHE A 9 -2.297 -4.368 5.403 1.00 0.00 N ATOM 130 CA PHE A 9 -1.352 -3.535 6.198 1.00 0.00 C ATOM 131 C PHE A 9 -1.504 -2.066 5.795 1.00 0.00 C ATOM 132 O PHE A 9 -2.473 -1.683 5.169 1.00 0.00 O ATOM 133 CB PHE A 9 0.083 -3.990 5.926 1.00 0.00 C ATOM 134 CG PHE A 9 0.601 -4.757 7.120 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.304 -6.118 7.257 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.378 -4.107 8.086 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.784 -6.830 8.363 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.857 -4.820 9.193 1.00 0.00 C ATOM 139 CZ PHE A 9 1.560 -6.182 9.329 1.00 0.00 C ATOM 0 H PHE A 9 -2.423 -4.078 4.433 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.574 -3.647 7.259 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.115 -4.617 5.035 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.719 -3.127 5.731 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.295 -6.618 6.510 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.608 -3.057 7.978 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.555 -7.880 8.470 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.455 -4.320 9.941 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.931 -6.732 10.181 1.00 0.00 H new ATOM 149 N ASN A 10 -0.558 -1.241 6.148 1.00 0.00 N ATOM 150 CA ASN A 10 -0.651 0.201 5.779 1.00 0.00 C ATOM 151 C ASN A 10 -0.137 0.396 4.352 1.00 0.00 C ATOM 152 O ASN A 10 0.569 -0.435 3.819 1.00 0.00 O ATOM 153 CB ASN A 10 0.195 1.041 6.743 1.00 0.00 C ATOM 154 CG ASN A 10 0.290 0.340 8.099 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.708 -0.081 8.650 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.456 0.198 8.667 1.00 0.00 N ATOM 0 H ASN A 10 0.275 -1.502 6.676 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.691 0.520 5.841 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.193 1.190 6.330 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.250 2.029 6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.529 -0.266 9.572 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.294 0.551 8.206 1.00 0.00 H new ATOM 163 N CYS A 11 -0.485 1.489 3.731 1.00 0.00 N ATOM 164 CA CYS A 11 -0.015 1.737 2.341 1.00 0.00 C ATOM 165 C CYS A 11 0.011 3.243 2.077 1.00 0.00 C ATOM 166 O CYS A 11 -0.754 3.996 2.647 1.00 0.00 O ATOM 167 CB CYS A 11 -0.966 1.062 1.350 1.00 0.00 C ATOM 168 SG CYS A 11 -0.540 1.563 -0.337 1.00 0.00 S ATOM 0 H CYS A 11 -1.075 2.221 4.127 1.00 0.00 H new ATOM 0 HA CYS A 11 0.987 1.326 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.899 -0.022 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.996 1.339 1.573 1.00 0.00 H new ATOM 173 N VAL A 12 0.887 3.691 1.219 1.00 0.00 N ATOM 174 CA VAL A 12 0.960 5.151 0.921 1.00 0.00 C ATOM 175 C VAL A 12 0.298 5.434 -0.428 1.00 0.00 C ATOM 176 O VAL A 12 0.716 4.934 -1.452 1.00 0.00 O ATOM 177 CB VAL A 12 2.423 5.588 0.874 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.120 4.920 -0.314 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.495 7.108 0.713 1.00 0.00 C ATOM 0 H VAL A 12 1.555 3.110 0.712 1.00 0.00 H new ATOM 0 HA VAL A 12 0.439 5.706 1.701 1.00 0.00 H new ATOM 0 HB VAL A 12 2.918 5.293 1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.164 5.233 -0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.069 3.837 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.624 5.214 -1.239 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.538 7.421 0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.998 7.400 -0.212 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.999 7.587 1.557 1.00 0.00 H new ATOM 189 N VAL A 13 -0.731 6.237 -0.438 1.00 0.00 N ATOM 190 CA VAL A 13 -1.415 6.556 -1.720 1.00 0.00 C ATOM 191 C VAL A 13 -0.640 7.654 -2.449 1.00 0.00 C ATOM 192 O VAL A 13 -0.738 7.804 -3.652 1.00 0.00 O ATOM 193 CB VAL A 13 -2.838 7.042 -1.433 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.720 5.850 -1.057 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.807 8.039 -0.272 1.00 0.00 C ATOM 0 H VAL A 13 -1.127 6.686 0.388 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.455 5.662 -2.343 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.244 7.526 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.733 6.197 -0.853 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.740 5.138 -1.882 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.317 5.365 -0.168 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.819 8.387 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.402 7.552 0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.178 8.888 -0.539 1.00 0.00 H new ATOM 205 N ARG A 14 0.129 8.425 -1.730 1.00 0.00 N ATOM 206 CA ARG A 14 0.908 9.516 -2.375 1.00 0.00 C ATOM 207 C ARG A 14 2.283 8.985 -2.791 1.00 0.00 C ATOM 208 O ARG A 14 2.494 8.591 -3.921 1.00 0.00 O ATOM 209 CB ARG A 14 1.081 10.661 -1.380 1.00 0.00 C ATOM 210 CG ARG A 14 -0.176 11.536 -1.385 1.00 0.00 C ATOM 211 CD ARG A 14 -0.251 12.319 -2.695 1.00 0.00 C ATOM 212 NE ARG A 14 -1.668 12.674 -2.983 1.00 0.00 N ATOM 213 CZ ARG A 14 -1.944 13.682 -3.762 1.00 0.00 C ATOM 214 NH1 ARG A 14 -1.485 14.872 -3.477 1.00 0.00 N ATOM 215 NH2 ARG A 14 -2.678 13.505 -4.826 1.00 0.00 N ATOM 0 H ARG A 14 0.251 8.345 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 14 0.379 9.874 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.257 10.265 -0.380 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.954 11.258 -1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.064 10.915 -1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.156 12.224 -0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.354 13.223 -2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.158 11.723 -3.511 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.424 12.128 -2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.911 15.012 -2.645 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.701 15.661 -4.086 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.037 12.577 -5.049 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.893 14.295 -5.434 1.00 0.00 H new ATOM 229 N SER A 15 3.221 8.975 -1.885 1.00 0.00 N ATOM 230 CA SER A 15 4.582 8.471 -2.223 1.00 0.00 C ATOM 231 C SER A 15 5.197 9.359 -3.310 1.00 0.00 C ATOM 232 O SER A 15 4.813 9.305 -4.460 1.00 0.00 O ATOM 233 CB SER A 15 4.480 7.033 -2.737 1.00 0.00 C ATOM 234 OG SER A 15 5.451 6.826 -3.753 1.00 0.00 O ATOM 0 H SER A 15 3.104 9.295 -0.923 1.00 0.00 H new ATOM 0 HA SER A 15 5.211 8.495 -1.333 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.638 6.330 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.481 6.845 -3.130 1.00 0.00 H new ATOM 0 HG SER A 15 5.287 5.965 -4.192 1.00 0.00 H new ATOM 240 N TYR A 16 6.149 10.177 -2.951 1.00 0.00 N ATOM 241 CA TYR A 16 6.787 11.071 -3.960 1.00 0.00 C ATOM 242 C TYR A 16 8.138 10.490 -4.379 1.00 0.00 C ATOM 243 O TYR A 16 9.150 10.734 -3.749 1.00 0.00 O ATOM 244 CB TYR A 16 6.995 12.458 -3.354 1.00 0.00 C ATOM 245 CG TYR A 16 5.681 13.200 -3.323 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.970 13.412 -4.508 1.00 0.00 C ATOM 247 CD2 TYR A 16 5.174 13.676 -2.107 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.749 14.100 -4.480 1.00 0.00 C ATOM 249 CE2 TYR A 16 3.954 14.363 -2.079 1.00 0.00 C ATOM 250 CZ TYR A 16 3.242 14.575 -3.265 1.00 0.00 C ATOM 251 OH TYR A 16 2.041 15.252 -3.236 1.00 0.00 O ATOM 0 H TYR A 16 6.513 10.265 -2.002 1.00 0.00 H new ATOM 0 HA TYR A 16 6.140 11.149 -4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.397 12.368 -2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.725 13.016 -3.940 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.362 13.046 -5.445 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.724 13.513 -1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.200 14.263 -5.395 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.562 14.729 -1.142 1.00 0.00 H new ATOM 0 HH TYR A 16 1.834 15.512 -2.314 1.00 0.00 H new ATOM 261 N GLY A 17 8.167 9.727 -5.435 1.00 0.00 N ATOM 262 CA GLY A 17 9.459 9.136 -5.891 1.00 0.00 C ATOM 263 C GLY A 17 9.508 7.657 -5.510 1.00 0.00 C ATOM 264 O GLY A 17 10.525 7.006 -5.644 1.00 0.00 O ATOM 0 H GLY A 17 7.354 9.486 -6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.561 9.248 -6.970 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.295 9.667 -5.435 1.00 0.00 H new ATOM 268 N LEU A 18 8.417 7.117 -5.038 1.00 0.00 N ATOM 269 CA LEU A 18 8.404 5.677 -4.652 1.00 0.00 C ATOM 270 C LEU A 18 9.413 5.440 -3.524 1.00 0.00 C ATOM 271 O LEU A 18 10.345 4.678 -3.684 1.00 0.00 O ATOM 272 CB LEU A 18 8.784 4.822 -5.864 1.00 0.00 C ATOM 273 CG LEU A 18 7.543 4.554 -6.714 1.00 0.00 C ATOM 274 CD1 LEU A 18 6.623 3.572 -5.986 1.00 0.00 C ATOM 275 CD2 LEU A 18 6.794 5.868 -6.954 1.00 0.00 C ATOM 0 H LEU A 18 7.535 7.611 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 18 7.406 5.402 -4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 18 9.541 5.333 -6.459 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.221 3.880 -5.534 1.00 0.00 H new ATOM 0 HG LEU A 18 7.847 4.127 -7.670 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.739 3.383 -6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.153 2.635 -5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.321 3.998 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.909 5.677 -7.560 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.493 6.295 -5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.446 6.569 -7.475 1.00 0.00 H new ATOM 287 N PRO A 19 9.195 6.100 -2.417 1.00 0.00 N ATOM 288 CA PRO A 19 10.072 5.978 -1.238 1.00 0.00 C ATOM 289 C PRO A 19 9.780 4.679 -0.486 1.00 0.00 C ATOM 290 O PRO A 19 10.601 3.786 -0.426 1.00 0.00 O ATOM 291 CB PRO A 19 9.703 7.200 -0.390 1.00 0.00 C ATOM 292 CG PRO A 19 8.282 7.624 -0.830 1.00 0.00 C ATOM 293 CD PRO A 19 8.057 7.024 -2.233 1.00 0.00 C ATOM 0 HA PRO A 19 11.132 5.946 -1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.724 6.956 0.672 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.416 8.010 -0.545 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.534 7.258 -0.127 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.192 8.710 -0.854 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.104 6.499 -2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.044 7.798 -3.000 1.00 0.00 H new ATOM 301 N THR A 20 8.611 4.562 0.084 1.00 0.00 N ATOM 302 CA THR A 20 8.265 3.316 0.825 1.00 0.00 C ATOM 303 C THR A 20 8.020 2.185 -0.175 1.00 0.00 C ATOM 304 O THR A 20 7.833 2.419 -1.352 1.00 0.00 O ATOM 305 CB THR A 20 7.000 3.552 1.654 1.00 0.00 C ATOM 306 OG1 THR A 20 7.125 4.775 2.368 1.00 0.00 O ATOM 307 CG2 THR A 20 6.811 2.399 2.641 1.00 0.00 C ATOM 0 H THR A 20 7.882 5.275 0.068 1.00 0.00 H new ATOM 0 HA THR A 20 9.086 3.043 1.488 1.00 0.00 H new ATOM 0 HB THR A 20 6.136 3.604 0.992 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.315 4.929 2.898 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.910 2.569 3.230 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.715 1.462 2.092 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.674 2.343 3.305 1.00 0.00 H new ATOM 315 N ILE A 21 8.019 0.963 0.279 1.00 0.00 N ATOM 316 CA ILE A 21 7.786 -0.173 -0.654 1.00 0.00 C ATOM 317 C ILE A 21 6.279 -0.379 -0.843 1.00 0.00 C ATOM 318 O ILE A 21 5.525 -0.311 0.109 1.00 0.00 O ATOM 319 CB ILE A 21 8.409 -1.441 -0.068 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.761 -1.103 0.567 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.612 -2.473 -1.178 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.578 -0.232 -0.392 1.00 0.00 C ATOM 0 H ILE A 21 8.169 0.702 1.254 1.00 0.00 H new ATOM 0 HA ILE A 21 8.243 0.045 -1.619 1.00 0.00 H new ATOM 0 HB ILE A 21 7.744 -1.851 0.692 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.610 -0.579 1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.306 -2.019 0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.056 -3.376 -0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.650 -2.717 -1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.275 -2.063 -1.940 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.539 0.007 0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.742 -0.772 -1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.035 0.690 -0.598 1.00 0.00 H new ATOM 334 N PRO A 22 5.880 -0.623 -2.067 1.00 0.00 N ATOM 335 CA PRO A 22 4.465 -0.839 -2.414 1.00 0.00 C ATOM 336 C PRO A 22 4.034 -2.261 -2.045 1.00 0.00 C ATOM 337 O PRO A 22 4.731 -2.969 -1.345 1.00 0.00 O ATOM 338 CB PRO A 22 4.431 -0.636 -3.931 1.00 0.00 C ATOM 339 CG PRO A 22 5.873 -0.879 -4.436 1.00 0.00 C ATOM 340 CD PRO A 22 6.803 -0.705 -3.220 1.00 0.00 C ATOM 0 HA PRO A 22 3.788 -0.169 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.733 -1.329 -4.400 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.096 0.371 -4.181 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.972 -1.879 -4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.131 -0.172 -5.225 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.491 -1.545 -3.121 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.411 0.196 -3.309 1.00 0.00 H new ATOM 348 N CYS A 23 2.893 -2.684 -2.514 1.00 0.00 N ATOM 349 CA CYS A 23 2.418 -4.060 -2.192 1.00 0.00 C ATOM 350 C CYS A 23 2.739 -4.995 -3.359 1.00 0.00 C ATOM 351 O CYS A 23 2.899 -4.565 -4.486 1.00 0.00 O ATOM 352 CB CYS A 23 0.907 -4.035 -1.955 1.00 0.00 C ATOM 353 SG CYS A 23 0.513 -2.787 -0.707 1.00 0.00 S ATOM 0 H CYS A 23 2.268 -2.137 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 23 2.919 -4.418 -1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.386 -3.811 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.564 -5.016 -1.625 1.00 0.00 H new ATOM 358 N CYS A 24 2.834 -6.270 -3.101 1.00 0.00 N ATOM 359 CA CYS A 24 3.145 -7.232 -4.197 1.00 0.00 C ATOM 360 C CYS A 24 2.105 -7.087 -5.311 1.00 0.00 C ATOM 361 O CYS A 24 1.035 -6.546 -5.109 1.00 0.00 O ATOM 362 CB CYS A 24 3.110 -8.658 -3.645 1.00 0.00 C ATOM 363 SG CYS A 24 4.779 -9.151 -3.148 1.00 0.00 S ATOM 0 H CYS A 24 2.710 -6.688 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 24 4.137 -7.022 -4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.433 -8.713 -2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.726 -9.343 -4.401 1.00 0.00 H new ATOM 368 N ARG A 25 2.410 -7.566 -6.486 1.00 0.00 N ATOM 369 CA ARG A 25 1.438 -7.453 -7.610 1.00 0.00 C ATOM 370 C ARG A 25 0.127 -8.140 -7.220 1.00 0.00 C ATOM 371 O ARG A 25 0.124 -9.193 -6.615 1.00 0.00 O ATOM 372 CB ARG A 25 2.016 -8.125 -8.859 1.00 0.00 C ATOM 373 CG ARG A 25 1.038 -7.962 -10.024 1.00 0.00 C ATOM 374 CD ARG A 25 1.675 -7.088 -11.106 1.00 0.00 C ATOM 375 NE ARG A 25 2.258 -7.957 -12.167 1.00 0.00 N ATOM 376 CZ ARG A 25 3.003 -7.433 -13.101 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.449 -6.905 -14.158 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.303 -7.440 -12.981 1.00 0.00 N ATOM 0 H ARG A 25 3.289 -8.030 -6.716 1.00 0.00 H new ATOM 0 HA ARG A 25 1.249 -6.401 -7.821 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.978 -7.680 -9.113 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.195 -9.183 -8.666 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.780 -8.938 -10.435 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.111 -7.508 -9.674 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.928 -6.421 -11.537 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.450 -6.458 -10.670 1.00 0.00 H new ATOM 0 HE ARG A 25 2.075 -8.960 -12.163 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.434 -6.902 -14.254 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.031 -6.495 -14.888 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.737 -7.855 -12.157 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.885 -7.030 -13.712 1.00 0.00 H new ATOM 392 N GLY A 26 -0.987 -7.549 -7.557 1.00 0.00 N ATOM 393 CA GLY A 26 -2.294 -8.167 -7.203 1.00 0.00 C ATOM 394 C GLY A 26 -2.965 -7.347 -6.099 1.00 0.00 C ATOM 395 O GLY A 26 -4.172 -7.327 -5.974 1.00 0.00 O ATOM 0 H GLY A 26 -1.047 -6.665 -8.062 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.938 -8.209 -8.081 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.144 -9.193 -6.868 1.00 0.00 H new ATOM 399 N LEU A 27 -2.189 -6.666 -5.300 1.00 0.00 N ATOM 400 CA LEU A 27 -2.782 -5.845 -4.207 1.00 0.00 C ATOM 401 C LEU A 27 -3.001 -4.416 -4.708 1.00 0.00 C ATOM 402 O LEU A 27 -2.497 -4.029 -5.744 1.00 0.00 O ATOM 403 CB LEU A 27 -1.830 -5.821 -3.010 1.00 0.00 C ATOM 404 CG LEU A 27 -1.875 -7.173 -2.293 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.486 -7.811 -2.318 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.313 -6.962 -0.841 1.00 0.00 C ATOM 0 H LEU A 27 -1.171 -6.643 -5.357 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.735 -6.278 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.814 -5.608 -3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.113 -5.024 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.584 -7.829 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.518 -8.773 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.172 -7.959 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.224 -7.156 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.346 -7.923 -0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.602 -6.306 -0.338 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.303 -6.506 -0.822 1.00 0.00 H new ATOM 418 N THR A 28 -3.747 -3.630 -3.983 1.00 0.00 N ATOM 419 CA THR A 28 -3.992 -2.229 -4.424 1.00 0.00 C ATOM 420 C THR A 28 -3.960 -1.297 -3.211 1.00 0.00 C ATOM 421 O THR A 28 -4.106 -1.725 -2.082 1.00 0.00 O ATOM 422 CB THR A 28 -5.363 -2.138 -5.099 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.533 -3.249 -5.969 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.452 -0.841 -5.902 1.00 0.00 C ATOM 0 H THR A 28 -4.196 -3.896 -3.107 1.00 0.00 H new ATOM 0 HA THR A 28 -3.217 -1.932 -5.131 1.00 0.00 H new ATOM 0 HB THR A 28 -6.145 -2.146 -4.340 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.411 -3.194 -6.402 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.428 -0.777 -6.382 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.319 0.010 -5.234 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.672 -0.830 -6.663 1.00 0.00 H new ATOM 432 N CYS A 29 -3.770 -0.024 -3.435 1.00 0.00 N ATOM 433 CA CYS A 29 -3.728 0.936 -2.295 1.00 0.00 C ATOM 434 C CYS A 29 -5.064 1.676 -2.205 1.00 0.00 C ATOM 435 O CYS A 29 -5.553 2.216 -3.179 1.00 0.00 O ATOM 436 CB CYS A 29 -2.598 1.943 -2.520 1.00 0.00 C ATOM 437 SG CYS A 29 -2.118 2.674 -0.935 1.00 0.00 S ATOM 0 H CYS A 29 -3.642 0.392 -4.358 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.551 0.394 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.742 1.449 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.923 2.723 -3.209 1.00 0.00 H new ATOM 442 N ARG A 30 -5.656 1.712 -1.044 1.00 0.00 N ATOM 443 CA ARG A 30 -6.957 2.419 -0.892 1.00 0.00 C ATOM 444 C ARG A 30 -6.909 3.306 0.356 1.00 0.00 C ATOM 445 O ARG A 30 -6.516 2.875 1.420 1.00 0.00 O ATOM 446 CB ARG A 30 -8.081 1.391 -0.743 1.00 0.00 C ATOM 447 CG ARG A 30 -9.435 2.098 -0.816 1.00 0.00 C ATOM 448 CD ARG A 30 -10.392 1.475 0.202 1.00 0.00 C ATOM 449 NE ARG A 30 -11.794 1.614 -0.287 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.732 0.844 0.197 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.649 0.404 1.422 1.00 0.00 N ATOM 452 NH2 ARG A 30 -13.753 0.516 -0.547 1.00 0.00 N ATOM 0 H ARG A 30 -5.294 1.282 -0.193 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.143 3.035 -1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.008 0.641 -1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.984 0.866 0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.313 3.162 -0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.849 2.011 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.149 0.423 0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.282 1.966 1.169 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.020 2.309 -0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.851 0.661 2.003 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.382 -0.197 1.799 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.818 0.861 -1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.486 -0.085 -0.171 1.00 0.00 H new ATOM 466 N SER A 31 -7.306 4.543 0.233 1.00 0.00 N ATOM 467 CA SER A 31 -7.280 5.455 1.412 1.00 0.00 C ATOM 468 C SER A 31 -8.679 5.540 2.023 1.00 0.00 C ATOM 469 O SER A 31 -9.675 5.378 1.346 1.00 0.00 O ATOM 470 CB SER A 31 -6.833 6.849 0.971 1.00 0.00 C ATOM 471 OG SER A 31 -5.614 7.182 1.623 1.00 0.00 O ATOM 0 H SER A 31 -7.647 4.962 -0.632 1.00 0.00 H new ATOM 0 HA SER A 31 -6.582 5.067 2.154 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.699 6.875 -0.110 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.601 7.583 1.214 1.00 0.00 H new ATOM 0 HG SER A 31 -5.809 7.634 2.471 1.00 0.00 H new ATOM 477 N TYR A 32 -8.763 5.800 3.300 1.00 0.00 N ATOM 478 CA TYR A 32 -10.097 5.897 3.952 1.00 0.00 C ATOM 479 C TYR A 32 -10.960 6.908 3.192 1.00 0.00 C ATOM 480 O TYR A 32 -11.913 6.548 2.531 1.00 0.00 O ATOM 481 CB TYR A 32 -9.923 6.360 5.399 1.00 0.00 C ATOM 482 CG TYR A 32 -8.783 5.600 6.032 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.654 4.223 5.814 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.852 6.269 6.837 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.599 3.516 6.397 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.795 5.562 7.420 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.667 4.184 7.201 1.00 0.00 C ATOM 488 OH TYR A 32 -5.625 3.488 7.777 1.00 0.00 O ATOM 0 H TYR A 32 -7.965 5.949 3.918 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.582 4.921 3.939 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.722 7.431 5.429 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.843 6.193 5.960 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.371 3.706 5.194 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.950 7.331 7.008 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.502 2.454 6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.077 6.079 8.039 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.071 4.103 8.302 1.00 0.00 H new ATOM 498 N PHE A 33 -10.631 8.166 3.277 1.00 0.00 N ATOM 499 CA PHE A 33 -11.429 9.193 2.555 1.00 0.00 C ATOM 500 C PHE A 33 -10.966 10.594 2.971 1.00 0.00 C ATOM 501 O PHE A 33 -10.597 11.393 2.133 1.00 0.00 O ATOM 502 CB PHE A 33 -12.913 9.020 2.887 1.00 0.00 C ATOM 503 CG PHE A 33 -13.641 8.485 1.679 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.669 9.226 0.495 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.289 7.245 1.746 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.346 8.732 -0.626 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.968 6.749 0.627 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.995 7.493 -0.562 1.00 0.00 C ATOM 0 H PHE A 33 -9.844 8.527 3.816 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.284 9.071 1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -13.031 8.336 3.728 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -13.342 9.975 3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.168 10.181 0.445 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -14.265 6.672 2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.368 9.306 -1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.471 5.794 0.679 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.516 7.110 -1.427 1.00 0.00 H new ATOM 518 N PRO A 34 -10.997 10.850 4.255 1.00 0.00 N ATOM 519 CA PRO A 34 -10.580 12.150 4.809 1.00 0.00 C ATOM 520 C PRO A 34 -9.052 12.238 4.867 1.00 0.00 C ATOM 521 O PRO A 34 -8.391 11.377 5.416 1.00 0.00 O ATOM 522 CB PRO A 34 -11.176 12.148 6.219 1.00 0.00 C ATOM 523 CG PRO A 34 -11.399 10.663 6.596 1.00 0.00 C ATOM 524 CD PRO A 34 -11.447 9.875 5.273 1.00 0.00 C ATOM 0 HA PRO A 34 -10.914 12.998 4.211 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.502 12.631 6.926 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.115 12.701 6.245 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -10.593 10.300 7.234 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -12.327 10.540 7.154 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.795 9.002 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.453 9.513 5.061 1.00 0.00 H new ATOM 532 N GLY A 35 -8.485 13.272 4.308 1.00 0.00 N ATOM 533 CA GLY A 35 -7.002 13.414 4.334 1.00 0.00 C ATOM 534 C GLY A 35 -6.361 12.259 3.561 1.00 0.00 C ATOM 535 O GLY A 35 -5.443 11.618 4.031 1.00 0.00 O ATOM 0 H GLY A 35 -8.985 14.025 3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.710 14.367 3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.645 13.418 5.364 1.00 0.00 H new ATOM 539 N SER A 36 -6.841 11.991 2.376 1.00 0.00 N ATOM 540 CA SER A 36 -6.259 10.878 1.574 1.00 0.00 C ATOM 541 C SER A 36 -4.731 10.957 1.616 1.00 0.00 C ATOM 542 O SER A 36 -4.133 11.877 1.096 1.00 0.00 O ATOM 543 CB SER A 36 -6.735 10.996 0.125 1.00 0.00 C ATOM 544 OG SER A 36 -6.230 12.201 -0.438 1.00 0.00 O ATOM 0 H SER A 36 -7.609 12.493 1.930 1.00 0.00 H new ATOM 0 HA SER A 36 -6.582 9.924 1.990 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.392 10.139 -0.454 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.824 10.991 0.086 1.00 0.00 H new ATOM 0 HG SER A 36 -5.490 12.534 0.111 1.00 0.00 H new ATOM 550 N THR A 37 -4.096 9.999 2.233 1.00 0.00 N ATOM 551 CA THR A 37 -2.607 10.016 2.306 1.00 0.00 C ATOM 552 C THR A 37 -2.105 8.645 2.760 1.00 0.00 C ATOM 553 O THR A 37 -1.130 8.129 2.250 1.00 0.00 O ATOM 554 CB THR A 37 -2.159 11.082 3.308 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.775 12.320 2.985 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.638 11.235 3.246 1.00 0.00 C ATOM 0 H THR A 37 -4.544 9.205 2.690 1.00 0.00 H new ATOM 0 HA THR A 37 -2.196 10.246 1.323 1.00 0.00 H new ATOM 0 HB THR A 37 -2.451 10.782 4.314 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.985 12.341 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.319 11.994 3.960 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.166 10.284 3.493 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.343 11.536 2.241 1.00 0.00 H new ATOM 564 N TYR A 38 -2.768 8.050 3.710 1.00 0.00 N ATOM 565 CA TYR A 38 -2.336 6.711 4.198 1.00 0.00 C ATOM 566 C TYR A 38 -3.565 5.821 4.390 1.00 0.00 C ATOM 567 O TYR A 38 -4.448 6.124 5.168 1.00 0.00 O ATOM 568 CB TYR A 38 -1.603 6.863 5.533 1.00 0.00 C ATOM 569 CG TYR A 38 -0.114 6.893 5.288 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.509 8.086 4.902 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.645 5.727 5.446 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.888 8.116 4.677 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.026 5.756 5.218 1.00 0.00 C ATOM 574 CZ TYR A 38 2.647 6.951 4.834 1.00 0.00 C ATOM 575 OH TYR A 38 4.010 6.979 4.610 1.00 0.00 O ATOM 0 H TYR A 38 -3.593 8.434 4.171 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.666 6.257 3.468 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.919 7.779 6.031 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.857 6.036 6.196 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.077 8.985 4.778 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.166 4.806 5.743 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.367 9.038 4.382 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.612 4.857 5.338 1.00 0.00 H new ATOM 0 HH TYR A 38 4.385 6.087 4.764 1.00 0.00 H new ATOM 585 N GLY A 39 -3.632 4.725 3.686 1.00 0.00 N ATOM 586 CA GLY A 39 -4.806 3.819 3.831 1.00 0.00 C ATOM 587 C GLY A 39 -4.326 2.396 4.110 1.00 0.00 C ATOM 588 O GLY A 39 -3.349 2.184 4.802 1.00 0.00 O ATOM 0 H GLY A 39 -2.926 4.418 3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.445 4.163 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.407 3.839 2.922 1.00 0.00 H new ATOM 592 N ARG A 40 -5.005 1.418 3.581 1.00 0.00 N ATOM 593 CA ARG A 40 -4.589 0.006 3.817 1.00 0.00 C ATOM 594 C ARG A 40 -4.373 -0.694 2.474 1.00 0.00 C ATOM 595 O ARG A 40 -4.823 -0.235 1.444 1.00 0.00 O ATOM 596 CB ARG A 40 -5.686 -0.721 4.598 1.00 0.00 C ATOM 597 CG ARG A 40 -5.213 -0.976 6.032 1.00 0.00 C ATOM 598 CD ARG A 40 -6.424 -1.070 6.960 1.00 0.00 C ATOM 599 NE ARG A 40 -5.990 -0.850 8.368 1.00 0.00 N ATOM 600 CZ ARG A 40 -6.879 -0.772 9.321 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.920 -1.560 9.310 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.729 0.094 10.285 1.00 0.00 N ATOM 0 H ARG A 40 -5.831 1.534 2.994 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.661 -0.010 4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.598 -0.123 4.606 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.928 -1.666 4.111 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.635 -1.899 6.077 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.554 -0.171 6.357 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.170 -0.327 6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.895 -2.048 6.862 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.998 -0.760 8.588 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.039 -2.237 8.557 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.614 -1.498 10.055 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.917 0.711 10.295 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.424 0.154 11.029 1.00 0.00 H new ATOM 616 N CYS A 41 -3.689 -1.806 2.478 1.00 0.00 N ATOM 617 CA CYS A 41 -3.449 -2.535 1.204 1.00 0.00 C ATOM 618 C CYS A 41 -4.212 -3.857 1.227 1.00 0.00 C ATOM 619 O CYS A 41 -4.153 -4.602 2.186 1.00 0.00 O ATOM 620 CB CYS A 41 -1.953 -2.812 1.046 1.00 0.00 C ATOM 621 SG CYS A 41 -1.504 -2.708 -0.704 1.00 0.00 S ATOM 0 H CYS A 41 -3.287 -2.240 3.309 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.794 -1.928 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.375 -2.091 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.712 -3.801 1.437 1.00 0.00 H new ATOM 626 N GLN A 42 -4.933 -4.153 0.180 1.00 0.00 N ATOM 627 CA GLN A 42 -5.707 -5.427 0.143 1.00 0.00 C ATOM 628 C GLN A 42 -5.399 -6.171 -1.157 1.00 0.00 C ATOM 629 O GLN A 42 -4.526 -5.791 -1.910 1.00 0.00 O ATOM 630 CB GLN A 42 -7.203 -5.115 0.214 1.00 0.00 C ATOM 631 CG GLN A 42 -7.708 -5.360 1.638 1.00 0.00 C ATOM 632 CD GLN A 42 -8.394 -4.098 2.163 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.570 -3.895 1.942 1.00 0.00 O ATOM 634 NE2 GLN A 42 -7.701 -3.235 2.855 1.00 0.00 N ATOM 0 H GLN A 42 -5.020 -3.568 -0.651 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.426 -6.050 0.992 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.384 -4.079 -0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.750 -5.742 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.406 -6.197 1.648 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.876 -5.631 2.288 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -6.713 -3.406 3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -8.148 -2.390 3.210 1.00 0.00 H new ATOM 643 N ARG A 43 -6.111 -7.232 -1.428 1.00 0.00 N ATOM 644 CA ARG A 43 -5.857 -7.999 -2.680 1.00 0.00 C ATOM 645 C ARG A 43 -6.897 -7.617 -3.736 1.00 0.00 C ATOM 646 O ARG A 43 -7.666 -8.440 -4.191 1.00 0.00 O ATOM 647 CB ARG A 43 -5.953 -9.499 -2.388 1.00 0.00 C ATOM 648 CG ARG A 43 -5.937 -10.279 -3.705 1.00 0.00 C ATOM 649 CD ARG A 43 -4.821 -11.325 -3.667 1.00 0.00 C ATOM 650 NE ARG A 43 -5.383 -12.636 -3.234 1.00 0.00 N ATOM 651 CZ ARG A 43 -4.632 -13.703 -3.243 1.00 0.00 C ATOM 652 NH1 ARG A 43 -4.334 -14.282 -4.373 1.00 0.00 N ATOM 653 NH2 ARG A 43 -4.181 -14.192 -2.119 1.00 0.00 N ATOM 0 H ARG A 43 -6.856 -7.600 -0.837 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.860 -7.764 -3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.120 -9.811 -1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.868 -9.715 -1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.900 -10.765 -3.864 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.782 -9.597 -4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.364 -11.421 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.035 -11.009 -2.980 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.355 -12.699 -2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.688 -13.901 -5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.747 -15.116 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.416 -13.740 -1.235 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.594 -15.026 -2.125 1.00 0.00 H new ATOM 667 N TYR A 44 -6.926 -6.371 -4.130 1.00 0.00 N ATOM 668 CA TYR A 44 -7.916 -5.938 -5.157 1.00 0.00 C ATOM 669 C TYR A 44 -7.264 -5.977 -6.540 1.00 0.00 C ATOM 670 O TYR A 44 -7.989 -5.899 -7.518 1.00 0.00 O ATOM 671 CB TYR A 44 -8.377 -4.513 -4.851 1.00 0.00 C ATOM 672 CG TYR A 44 -9.635 -4.558 -4.017 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.751 -5.273 -4.473 1.00 0.00 C ATOM 674 CD2 TYR A 44 -9.686 -3.888 -2.789 1.00 0.00 C ATOM 675 CE1 TYR A 44 -11.915 -5.318 -3.699 1.00 0.00 C ATOM 676 CE2 TYR A 44 -10.854 -3.934 -2.016 1.00 0.00 C ATOM 677 CZ TYR A 44 -11.968 -4.648 -2.471 1.00 0.00 C ATOM 678 OH TYR A 44 -13.117 -4.692 -1.710 1.00 0.00 O ATOM 679 OXT TYR A 44 -6.050 -6.085 -6.600 1.00 0.00 O ATOM 0 H TYR A 44 -6.308 -5.637 -3.785 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.775 -6.609 -5.141 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.594 -3.973 -4.318 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.563 -3.972 -5.779 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.712 -5.789 -5.421 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.826 -3.336 -2.438 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -12.774 -5.871 -4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.894 -3.418 -1.068 1.00 0.00 H new ATOM 0 HH TYR A 44 -12.985 -4.176 -0.888 1.00 0.00 H new TER 689 TYR A 44