USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 450 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 34 CYS SG : rot 21:sc= 1.25 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= 0.132 F(o=-5.1!,f=1.4) USER MOD Set 2.1: A 6 GLN : amide:sc= -0.82 K(o=-1.9,f=-5.6!) USER MOD Set 2.2: A 27 ASN : amide:sc= -1.09 K(o=-1.9,f=-2.5!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 32:sc= 1.22 USER MOD Single : A 31 GLN : amide:sc= -3.34! C(o=-3.3!,f=-5.6!) USER MOD Single : A 32 GLN :FLIP amide:sc=-0.00699 F(o=-0.8,f=-0.007) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 37:sc= 1.19 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.227 K(o=-0.23,f=-2.3!) USER MOD Single : A 47 TYR OH : rot 87:sc= -4.8! USER MOD Single : A 50 SER OG : rot 90:sc= -0.647 USER MOD Single : A 52 HIS : no HE2:sc= -3.36! C(o=-3.4!,f=-7.2!) USER MOD Single : A 56 THR OG1 : rot 67:sc= 0.12 USER MOD Single : A 58 THR OG1 : rot 77:sc= 1.24 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 23 N GLN A 3 11.495 3.670 -4.503 1.00 0.00 N ATOM 24 CA GLN A 3 11.282 4.562 -5.638 1.00 0.00 C ATOM 25 C GLN A 3 10.204 5.599 -5.330 1.00 0.00 C ATOM 26 O GLN A 3 10.146 6.653 -5.965 1.00 0.00 O ATOM 27 CB GLN A 3 10.891 3.756 -6.878 1.00 0.00 C ATOM 28 CG GLN A 3 11.725 2.500 -7.075 1.00 0.00 C ATOM 29 CD GLN A 3 12.002 2.206 -8.536 1.00 0.00 C ATOM 30 OE1 GLN A 3 12.869 2.826 -9.153 1.00 0.00 O ATOM 31 NE2 GLN A 3 11.266 1.254 -9.098 1.00 0.00 N ATOM 0 HA GLN A 3 12.217 5.088 -5.832 1.00 0.00 H new ATOM 0 HB2 GLN A 3 9.840 3.476 -6.803 1.00 0.00 H new ATOM 0 HB3 GLN A 3 10.990 4.390 -7.759 1.00 0.00 H new ATOM 0 HG2 GLN A 3 12.671 2.610 -6.545 1.00 0.00 H new ATOM 0 HG3 GLN A 3 11.207 1.651 -6.629 1.00 0.00 H new ATOM 0 HE21 GLN A 3 10.558 0.766 -8.549 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.408 1.011 -10.078 1.00 0.00 H new ATOM 40 N ALA A 4 9.350 5.295 -4.355 1.00 0.00 N ATOM 41 CA ALA A 4 8.271 6.200 -3.965 1.00 0.00 C ATOM 42 C ALA A 4 7.172 6.256 -5.026 1.00 0.00 C ATOM 43 O ALA A 4 6.262 7.081 -4.941 1.00 0.00 O ATOM 44 CB ALA A 4 8.818 7.596 -3.697 1.00 0.00 C ATOM 0 H ALA A 4 9.384 4.427 -3.820 1.00 0.00 H new ATOM 0 HA ALA A 4 7.829 5.810 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.001 8.257 -3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.551 7.551 -2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.294 7.980 -4.600 1.00 0.00 H new ATOM 50 N SER A 5 7.257 5.376 -6.020 1.00 0.00 N ATOM 51 CA SER A 5 6.264 5.331 -7.088 1.00 0.00 C ATOM 52 C SER A 5 5.903 3.890 -7.446 1.00 0.00 C ATOM 53 O SER A 5 5.267 3.637 -8.469 1.00 0.00 O ATOM 54 CB SER A 5 6.786 6.059 -8.328 1.00 0.00 C ATOM 55 OG SER A 5 5.747 6.772 -8.976 1.00 0.00 O ATOM 0 H SER A 5 8.003 4.685 -6.108 1.00 0.00 H new ATOM 0 HA SER A 5 5.364 5.831 -6.730 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.580 6.748 -8.041 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.223 5.339 -9.019 1.00 0.00 H new ATOM 0 HG SER A 5 6.107 7.230 -9.764 1.00 0.00 H new ATOM 61 N GLN A 6 6.313 2.948 -6.600 1.00 0.00 N ATOM 62 CA GLN A 6 6.037 1.544 -6.827 1.00 0.00 C ATOM 63 C GLN A 6 4.623 1.180 -6.383 1.00 0.00 C ATOM 64 O GLN A 6 4.069 0.166 -6.809 1.00 0.00 O ATOM 65 CB GLN A 6 7.058 0.682 -6.082 1.00 0.00 C ATOM 66 CG GLN A 6 8.474 0.825 -6.616 1.00 0.00 C ATOM 67 CD GLN A 6 9.270 -0.460 -6.510 1.00 0.00 C ATOM 68 OE1 GLN A 6 10.132 -0.600 -5.642 1.00 0.00 O ATOM 69 NE2 GLN A 6 8.986 -1.407 -7.396 1.00 0.00 N ATOM 0 H GLN A 6 6.840 3.140 -5.748 1.00 0.00 H new ATOM 0 HA GLN A 6 6.116 1.353 -7.897 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.047 0.951 -5.026 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.757 -0.363 -6.148 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.435 1.139 -7.659 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.988 1.613 -6.065 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.264 -1.248 -8.098 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.490 -2.293 -7.374 1.00 0.00 H new ATOM 78 N LEU A 7 4.046 2.011 -5.520 1.00 0.00 N ATOM 79 CA LEU A 7 2.700 1.775 -5.011 1.00 0.00 C ATOM 80 C LEU A 7 1.660 2.571 -5.798 1.00 0.00 C ATOM 81 O LEU A 7 0.467 2.275 -5.738 1.00 0.00 O ATOM 82 CB LEU A 7 2.629 2.146 -3.527 1.00 0.00 C ATOM 83 CG LEU A 7 3.894 1.843 -2.721 1.00 0.00 C ATOM 84 CD1 LEU A 7 3.944 2.698 -1.465 1.00 0.00 C ATOM 85 CD2 LEU A 7 3.957 0.364 -2.366 1.00 0.00 C ATOM 0 H LEU A 7 4.491 2.855 -5.158 1.00 0.00 H new ATOM 0 HA LEU A 7 2.475 0.715 -5.131 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.411 3.211 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.792 1.613 -3.075 1.00 0.00 H new ATOM 0 HG LEU A 7 4.761 2.086 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.850 2.469 -0.905 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.946 3.752 -1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.072 2.487 -0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.863 0.166 -1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.085 0.095 -1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.969 -0.229 -3.280 1.00 0.00 H new ATOM 97 N ALA A 8 2.116 3.584 -6.533 1.00 0.00 N ATOM 98 CA ALA A 8 1.221 4.420 -7.327 1.00 0.00 C ATOM 99 C ALA A 8 0.260 3.580 -8.155 1.00 0.00 C ATOM 100 O ALA A 8 -0.957 3.753 -8.089 1.00 0.00 O ATOM 101 CB ALA A 8 2.025 5.346 -8.227 1.00 0.00 C ATOM 0 H ALA A 8 3.100 3.845 -6.594 1.00 0.00 H new ATOM 0 HA ALA A 8 0.627 5.021 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.345 5.964 -8.814 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.661 5.986 -7.615 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.646 4.752 -8.898 1.00 0.00 H new ATOM 107 N VAL A 9 0.823 2.672 -8.932 1.00 0.00 N ATOM 108 CA VAL A 9 0.039 1.790 -9.786 1.00 0.00 C ATOM 109 C VAL A 9 -1.032 1.051 -8.988 1.00 0.00 C ATOM 110 O VAL A 9 -2.058 0.642 -9.532 1.00 0.00 O ATOM 111 CB VAL A 9 0.937 0.763 -10.504 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.661 -0.114 -9.494 1.00 0.00 C ATOM 113 CG2 VAL A 9 0.122 -0.082 -11.475 1.00 0.00 C ATOM 0 H VAL A 9 1.830 2.524 -8.991 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.446 2.421 -10.531 1.00 0.00 H new ATOM 0 HB VAL A 9 1.686 1.306 -11.079 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.290 -0.832 -10.020 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.282 0.509 -8.851 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.931 -0.648 -8.886 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.776 -0.800 -11.970 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.655 -0.616 -10.929 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.339 0.565 -12.222 1.00 0.00 H new ATOM 123 N CYS A 10 -0.782 0.885 -7.697 1.00 0.00 N ATOM 124 CA CYS A 10 -1.717 0.198 -6.812 1.00 0.00 C ATOM 125 C CYS A 10 -2.881 1.111 -6.457 1.00 0.00 C ATOM 126 O CYS A 10 -3.996 0.654 -6.209 1.00 0.00 O ATOM 127 CB CYS A 10 -1.003 -0.231 -5.535 1.00 0.00 C ATOM 128 SG CYS A 10 -1.749 -1.675 -4.712 1.00 0.00 S ATOM 0 H CYS A 10 0.065 1.218 -7.236 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.100 -0.682 -7.329 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.036 -0.459 -5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.995 0.607 -4.838 1.00 0.00 H new ATOM 133 N ALA A 11 -2.599 2.409 -6.433 1.00 0.00 N ATOM 134 CA ALA A 11 -3.601 3.423 -6.108 1.00 0.00 C ATOM 135 C ALA A 11 -4.930 3.129 -6.787 1.00 0.00 C ATOM 136 O ALA A 11 -5.996 3.456 -6.266 1.00 0.00 O ATOM 137 CB ALA A 11 -3.100 4.803 -6.506 1.00 0.00 C ATOM 0 H ALA A 11 -1.675 2.789 -6.637 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.764 3.399 -5.031 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.855 5.549 -6.259 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.179 5.026 -5.966 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.906 4.824 -7.578 1.00 0.00 H new ATOM 143 N SER A 12 -4.851 2.506 -7.952 1.00 0.00 N ATOM 144 CA SER A 12 -6.039 2.154 -8.718 1.00 0.00 C ATOM 145 C SER A 12 -7.056 1.423 -7.845 1.00 0.00 C ATOM 146 O SER A 12 -8.264 1.530 -8.057 1.00 0.00 O ATOM 147 CB SER A 12 -5.657 1.282 -9.915 1.00 0.00 C ATOM 148 OG SER A 12 -6.573 1.452 -10.984 1.00 0.00 O ATOM 0 H SER A 12 -3.972 2.232 -8.391 1.00 0.00 H new ATOM 0 HA SER A 12 -6.495 3.076 -9.078 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.652 1.538 -10.249 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.635 0.235 -9.614 1.00 0.00 H new ATOM 0 HG SER A 12 -6.306 0.885 -11.737 1.00 0.00 H new ATOM 154 N ALA A 13 -6.556 0.678 -6.864 1.00 0.00 N ATOM 155 CA ALA A 13 -7.411 -0.072 -5.961 1.00 0.00 C ATOM 156 C ALA A 13 -7.685 0.709 -4.679 1.00 0.00 C ATOM 157 O ALA A 13 -8.738 0.553 -4.060 1.00 0.00 O ATOM 158 CB ALA A 13 -6.784 -1.420 -5.638 1.00 0.00 C ATOM 0 H ALA A 13 -5.558 0.580 -6.677 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.365 -0.237 -6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.436 -1.971 -4.960 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.652 -1.990 -6.558 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.815 -1.266 -5.164 1.00 0.00 H new ATOM 164 N ILE A 14 -6.733 1.548 -4.283 1.00 0.00 N ATOM 165 CA ILE A 14 -6.876 2.351 -3.074 1.00 0.00 C ATOM 166 C ILE A 14 -7.818 3.530 -3.309 1.00 0.00 C ATOM 167 O ILE A 14 -8.909 3.589 -2.741 1.00 0.00 O ATOM 168 CB ILE A 14 -5.509 2.880 -2.582 1.00 0.00 C ATOM 169 CG1 ILE A 14 -4.629 1.725 -2.098 1.00 0.00 C ATOM 170 CG2 ILE A 14 -5.693 3.903 -1.469 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.842 1.057 -3.205 1.00 0.00 C ATOM 0 H ILE A 14 -5.855 1.689 -4.782 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.298 1.701 -2.307 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.014 3.369 -3.421 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.935 2.099 -1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.258 0.980 -1.610 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.718 4.261 -1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.281 4.742 -1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.212 3.439 -0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.242 0.248 -2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.530 0.652 -3.947 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.187 1.788 -3.678 1.00 0.00 H new ATOM 183 N LEU A 15 -7.383 4.469 -4.142 1.00 0.00 N ATOM 184 CA LEU A 15 -8.181 5.653 -4.446 1.00 0.00 C ATOM 185 C LEU A 15 -9.426 5.291 -5.249 1.00 0.00 C ATOM 186 O LEU A 15 -10.531 5.239 -4.709 1.00 0.00 O ATOM 187 CB LEU A 15 -7.340 6.675 -5.215 1.00 0.00 C ATOM 188 CG LEU A 15 -6.252 7.367 -4.394 1.00 0.00 C ATOM 189 CD1 LEU A 15 -5.287 8.110 -5.304 1.00 0.00 C ATOM 190 CD2 LEU A 15 -6.874 8.318 -3.382 1.00 0.00 C ATOM 0 H LEU A 15 -6.482 4.434 -4.619 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.503 6.091 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.871 6.173 -6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.005 7.436 -5.624 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.692 6.605 -3.852 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.520 8.596 -4.701 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.817 7.405 -5.990 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.831 8.863 -5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.086 8.802 -2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.458 9.075 -3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.524 7.759 -2.709 1.00 0.00 H new ATOM 202 N SER A 16 -9.241 5.045 -6.543 1.00 0.00 N ATOM 203 CA SER A 16 -10.352 4.692 -7.424 1.00 0.00 C ATOM 204 C SER A 16 -11.166 3.537 -6.849 1.00 0.00 C ATOM 205 O SER A 16 -12.366 3.671 -6.605 1.00 0.00 O ATOM 206 CB SER A 16 -9.830 4.320 -8.812 1.00 0.00 C ATOM 207 OG SER A 16 -10.897 4.017 -9.695 1.00 0.00 O ATOM 0 H SER A 16 -8.333 5.083 -7.005 1.00 0.00 H new ATOM 0 HA SER A 16 -11.003 5.562 -7.507 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.243 5.145 -9.216 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.163 3.461 -8.735 1.00 0.00 H new ATOM 0 HG SER A 16 -10.536 3.784 -10.576 1.00 0.00 H new ATOM 213 N GLY A 17 -10.507 2.404 -6.636 1.00 0.00 N ATOM 214 CA GLY A 17 -11.187 1.243 -6.094 1.00 0.00 C ATOM 215 C GLY A 17 -11.579 0.250 -7.169 1.00 0.00 C ATOM 216 O GLY A 17 -12.562 -0.478 -7.023 1.00 0.00 O ATOM 0 H GLY A 17 -9.515 2.269 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.539 0.752 -5.368 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.080 1.565 -5.558 1.00 0.00 H new ATOM 220 N ALA A 18 -10.809 0.220 -8.252 1.00 0.00 N ATOM 221 CA ALA A 18 -11.080 -0.691 -9.357 1.00 0.00 C ATOM 222 C ALA A 18 -11.051 -2.140 -8.893 1.00 0.00 C ATOM 223 O ALA A 18 -12.093 -2.761 -8.682 1.00 0.00 O ATOM 224 CB ALA A 18 -10.078 -0.470 -10.481 1.00 0.00 C ATOM 0 H ALA A 18 -9.993 0.816 -8.387 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.081 -0.480 -9.733 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.292 -1.157 -11.300 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.154 0.557 -10.839 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.069 -0.651 -10.110 1.00 0.00 H new ATOM 230 N LYS A 19 -9.849 -2.667 -8.738 1.00 0.00 N ATOM 231 CA LYS A 19 -9.664 -4.045 -8.298 1.00 0.00 C ATOM 232 C LYS A 19 -8.184 -4.355 -8.089 1.00 0.00 C ATOM 233 O LYS A 19 -7.318 -3.732 -8.703 1.00 0.00 O ATOM 234 CB LYS A 19 -10.265 -5.019 -9.316 1.00 0.00 C ATOM 235 CG LYS A 19 -10.086 -4.585 -10.763 1.00 0.00 C ATOM 236 CD LYS A 19 -8.647 -4.751 -11.222 1.00 0.00 C ATOM 237 CE LYS A 19 -8.535 -4.695 -12.737 1.00 0.00 C ATOM 238 NZ LYS A 19 -7.130 -4.492 -13.183 1.00 0.00 N ATOM 0 H LYS A 19 -8.980 -2.161 -8.911 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.181 -4.167 -7.346 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.807 -5.999 -9.181 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.329 -5.134 -9.110 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.743 -5.173 -11.404 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.385 -3.542 -10.871 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.031 -3.967 -10.781 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.257 -5.703 -10.862 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.921 -5.621 -13.164 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.157 -3.885 -13.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.097 -4.460 -14.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.769 -3.596 -12.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.541 -5.278 -12.842 1.00 0.00 H new ATOM 252 N PRO A 20 -7.874 -5.328 -7.215 1.00 0.00 N ATOM 253 CA PRO A 20 -6.490 -5.718 -6.928 1.00 0.00 C ATOM 254 C PRO A 20 -5.713 -6.061 -8.194 1.00 0.00 C ATOM 255 O PRO A 20 -6.238 -5.961 -9.303 1.00 0.00 O ATOM 256 CB PRO A 20 -6.642 -6.957 -6.042 1.00 0.00 C ATOM 257 CG PRO A 20 -7.987 -6.815 -5.418 1.00 0.00 C ATOM 258 CD PRO A 20 -8.844 -6.122 -6.439 1.00 0.00 C ATOM 0 HA PRO A 20 -5.929 -4.910 -6.458 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.572 -7.873 -6.628 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.858 -7.002 -5.286 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.401 -7.789 -5.157 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.931 -6.235 -4.497 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.375 -6.835 -7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.597 -5.489 -5.969 1.00 0.00 H new ATOM 266 N SER A 21 -4.460 -6.467 -8.021 1.00 0.00 N ATOM 267 CA SER A 21 -3.611 -6.826 -9.150 1.00 0.00 C ATOM 268 C SER A 21 -2.273 -7.377 -8.670 1.00 0.00 C ATOM 269 O SER A 21 -1.655 -6.828 -7.759 1.00 0.00 O ATOM 270 CB SER A 21 -3.383 -5.610 -10.050 1.00 0.00 C ATOM 271 OG SER A 21 -4.366 -5.536 -11.068 1.00 0.00 O ATOM 0 H SER A 21 -4.010 -6.556 -7.110 1.00 0.00 H new ATOM 0 HA SER A 21 -4.118 -7.602 -9.723 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.407 -4.700 -9.450 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.392 -5.668 -10.501 1.00 0.00 H new ATOM 0 HG SER A 21 -5.211 -5.902 -10.734 1.00 0.00 H new ATOM 277 N GLY A 22 -1.831 -8.467 -9.290 1.00 0.00 N ATOM 278 CA GLY A 22 -0.568 -9.074 -8.913 1.00 0.00 C ATOM 279 C GLY A 22 0.595 -8.108 -9.021 1.00 0.00 C ATOM 280 O GLY A 22 1.599 -8.253 -8.324 1.00 0.00 O ATOM 0 H GLY A 22 -2.325 -8.940 -10.046 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.637 -9.442 -7.889 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.379 -9.938 -9.550 1.00 0.00 H new ATOM 284 N GLU A 23 0.463 -7.121 -9.901 1.00 0.00 N ATOM 285 CA GLU A 23 1.501 -6.133 -10.107 1.00 0.00 C ATOM 286 C GLU A 23 1.845 -5.417 -8.804 1.00 0.00 C ATOM 287 O GLU A 23 3.016 -5.269 -8.455 1.00 0.00 O ATOM 288 CB GLU A 23 1.034 -5.122 -11.150 1.00 0.00 C ATOM 289 CG GLU A 23 2.173 -4.461 -11.887 1.00 0.00 C ATOM 290 CD GLU A 23 1.950 -2.977 -12.108 1.00 0.00 C ATOM 291 OE1 GLU A 23 2.243 -2.189 -11.185 1.00 0.00 O ATOM 292 OE2 GLU A 23 1.484 -2.604 -13.205 1.00 0.00 O ATOM 0 H GLU A 23 -0.363 -6.989 -10.485 1.00 0.00 H new ATOM 0 HA GLU A 23 2.400 -6.639 -10.459 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.387 -5.624 -11.869 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.433 -4.356 -10.661 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.095 -4.605 -11.324 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.308 -4.951 -12.851 1.00 0.00 H new ATOM 299 N CYS A 24 0.815 -4.968 -8.091 1.00 0.00 N ATOM 300 CA CYS A 24 1.003 -4.260 -6.831 1.00 0.00 C ATOM 301 C CYS A 24 1.854 -5.069 -5.860 1.00 0.00 C ATOM 302 O CYS A 24 2.561 -4.508 -5.023 1.00 0.00 O ATOM 303 CB CYS A 24 -0.350 -3.931 -6.195 1.00 0.00 C ATOM 304 SG CYS A 24 -0.230 -3.019 -4.620 1.00 0.00 S ATOM 0 H CYS A 24 -0.160 -5.083 -8.367 1.00 0.00 H new ATOM 0 HA CYS A 24 1.529 -3.331 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.937 -3.342 -6.900 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.895 -4.860 -6.024 1.00 0.00 H new ATOM 309 N CYS A 25 1.783 -6.386 -5.978 1.00 0.00 N ATOM 310 CA CYS A 25 2.551 -7.272 -5.110 1.00 0.00 C ATOM 311 C CYS A 25 4.036 -7.198 -5.445 1.00 0.00 C ATOM 312 O CYS A 25 4.864 -6.908 -4.583 1.00 0.00 O ATOM 313 CB CYS A 25 2.056 -8.714 -5.238 1.00 0.00 C ATOM 314 SG CYS A 25 0.820 -9.191 -3.986 1.00 0.00 S ATOM 0 H CYS A 25 1.202 -6.867 -6.665 1.00 0.00 H new ATOM 0 HA CYS A 25 2.409 -6.944 -4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.625 -8.852 -6.230 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.910 -9.388 -5.165 1.00 0.00 H new ATOM 319 N GLY A 26 4.366 -7.457 -6.706 1.00 0.00 N ATOM 320 CA GLY A 26 5.751 -7.409 -7.132 1.00 0.00 C ATOM 321 C GLY A 26 6.398 -6.068 -6.845 1.00 0.00 C ATOM 322 O GLY A 26 7.601 -5.992 -6.596 1.00 0.00 O ATOM 0 H GLY A 26 3.699 -7.699 -7.439 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.311 -8.195 -6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.807 -7.615 -8.201 1.00 0.00 H new ATOM 326 N ASN A 27 5.597 -5.007 -6.882 1.00 0.00 N ATOM 327 CA ASN A 27 6.093 -3.669 -6.627 1.00 0.00 C ATOM 328 C ASN A 27 6.456 -3.493 -5.166 1.00 0.00 C ATOM 329 O ASN A 27 7.624 -3.318 -4.818 1.00 0.00 O ATOM 330 CB ASN A 27 5.054 -2.626 -7.041 1.00 0.00 C ATOM 331 CG ASN A 27 4.797 -2.627 -8.534 1.00 0.00 C ATOM 332 OD1 ASN A 27 3.693 -2.935 -8.986 1.00 0.00 O ATOM 333 ND2 ASN A 27 5.817 -2.283 -9.311 1.00 0.00 N ATOM 0 H ASN A 27 4.599 -5.054 -7.087 1.00 0.00 H new ATOM 0 HA ASN A 27 6.994 -3.525 -7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.120 -2.819 -6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.394 -1.637 -6.734 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.703 -2.267 -10.325 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.714 -2.035 -8.894 1.00 0.00 H new ATOM 340 N LEU A 28 5.448 -3.544 -4.315 1.00 0.00 N ATOM 341 CA LEU A 28 5.656 -3.394 -2.884 1.00 0.00 C ATOM 342 C LEU A 28 6.717 -4.373 -2.391 1.00 0.00 C ATOM 343 O LEU A 28 7.386 -4.130 -1.387 1.00 0.00 O ATOM 344 CB LEU A 28 4.347 -3.593 -2.117 1.00 0.00 C ATOM 345 CG LEU A 28 3.772 -5.004 -2.178 1.00 0.00 C ATOM 346 CD1 LEU A 28 4.261 -5.833 -1.002 1.00 0.00 C ATOM 347 CD2 LEU A 28 2.251 -4.959 -2.207 1.00 0.00 C ATOM 0 H LEU A 28 4.476 -3.688 -4.589 1.00 0.00 H new ATOM 0 HA LEU A 28 6.008 -2.379 -2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.512 -3.329 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.605 -2.897 -2.508 1.00 0.00 H new ATOM 0 HG LEU A 28 4.119 -5.477 -3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.840 -6.836 -1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.349 -5.894 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.946 -5.364 -0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.858 -5.975 -2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.884 -4.466 -1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.920 -4.404 -3.085 1.00 0.00 H new ATOM 359 N ARG A 29 6.869 -5.479 -3.114 1.00 0.00 N ATOM 360 CA ARG A 29 7.846 -6.492 -2.769 1.00 0.00 C ATOM 361 C ARG A 29 9.243 -5.906 -2.733 1.00 0.00 C ATOM 362 O ARG A 29 10.014 -6.160 -1.808 1.00 0.00 O ATOM 363 CB ARG A 29 7.779 -7.647 -3.769 1.00 0.00 C ATOM 364 CG ARG A 29 7.137 -8.911 -3.220 1.00 0.00 C ATOM 365 CD ARG A 29 5.810 -8.633 -2.529 1.00 0.00 C ATOM 366 NE ARG A 29 5.518 -9.623 -1.495 1.00 0.00 N ATOM 367 CZ ARG A 29 5.023 -10.833 -1.745 1.00 0.00 C ATOM 368 NH1 ARG A 29 4.766 -11.208 -2.992 1.00 0.00 N ATOM 369 NH2 ARG A 29 4.786 -11.672 -0.746 1.00 0.00 N ATOM 0 H ARG A 29 6.321 -5.692 -3.947 1.00 0.00 H new ATOM 0 HA ARG A 29 7.612 -6.871 -1.774 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.220 -7.321 -4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.789 -7.882 -4.104 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.979 -9.618 -4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.819 -9.385 -2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.834 -7.638 -2.083 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.009 -8.632 -3.268 1.00 0.00 H new ATOM 0 HE ARG A 29 5.705 -9.372 -0.524 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.948 -10.568 -3.765 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.387 -12.137 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.983 -11.390 0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.407 -12.599 -0.938 1.00 0.00 H new ATOM 383 N ALA A 30 9.558 -5.106 -3.737 1.00 0.00 N ATOM 384 CA ALA A 30 10.860 -4.469 -3.809 1.00 0.00 C ATOM 385 C ALA A 30 11.161 -3.731 -2.509 1.00 0.00 C ATOM 386 O ALA A 30 12.320 -3.541 -2.138 1.00 0.00 O ATOM 387 CB ALA A 30 10.921 -3.514 -4.992 1.00 0.00 C ATOM 0 H ALA A 30 8.932 -4.883 -4.511 1.00 0.00 H new ATOM 0 HA ALA A 30 11.617 -5.241 -3.952 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.904 -3.045 -5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.746 -4.067 -5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.157 -2.745 -4.879 1.00 0.00 H new ATOM 393 N GLN A 31 10.099 -3.329 -1.819 1.00 0.00 N ATOM 394 CA GLN A 31 10.224 -2.621 -0.551 1.00 0.00 C ATOM 395 C GLN A 31 10.464 -3.596 0.594 1.00 0.00 C ATOM 396 O GLN A 31 11.561 -3.665 1.147 1.00 0.00 O ATOM 397 CB GLN A 31 8.975 -1.775 -0.279 1.00 0.00 C ATOM 398 CG GLN A 31 8.297 -1.267 -1.539 1.00 0.00 C ATOM 399 CD GLN A 31 7.643 0.084 -1.340 1.00 0.00 C ATOM 400 OE1 GLN A 31 6.525 0.178 -0.834 1.00 0.00 O ATOM 401 NE2 GLN A 31 8.339 1.139 -1.739 1.00 0.00 N ATOM 0 H GLN A 31 9.136 -3.483 -2.119 1.00 0.00 H new ATOM 0 HA GLN A 31 11.085 -1.956 -0.620 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.262 -2.369 0.293 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.252 -0.924 0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.032 -1.197 -2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.545 -1.988 -1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.263 1.014 -2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.951 2.076 -1.632 1.00 0.00 H new ATOM 410 N GLN A 32 9.424 -4.351 0.945 1.00 0.00 N ATOM 411 CA GLN A 32 9.509 -5.325 2.022 1.00 0.00 C ATOM 412 C GLN A 32 10.065 -4.704 3.302 1.00 0.00 C ATOM 413 O GLN A 32 10.510 -5.411 4.207 1.00 0.00 O ATOM 414 CB GLN A 32 10.368 -6.495 1.580 1.00 0.00 C ATOM 415 CG GLN A 32 9.798 -7.840 1.988 1.00 0.00 C ATOM 416 CD GLN A 32 9.440 -8.708 0.798 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.336 -8.379 0.140 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 10.148 -9.663 0.476 1.00 0.00 N flip ATOM 0 H GLN A 32 8.510 -4.303 0.494 1.00 0.00 H new ATOM 0 HA GLN A 32 8.502 -5.677 2.246 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.478 -6.468 0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.366 -6.386 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.524 -8.364 2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.909 -7.683 2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.989 -9.878 1.012 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.894 -10.239 -0.327 1.00 0.00 H new ATOM 427 N GLY A 33 10.028 -3.379 3.369 1.00 0.00 N ATOM 428 CA GLY A 33 10.520 -2.673 4.536 1.00 0.00 C ATOM 429 C GLY A 33 10.429 -1.170 4.369 1.00 0.00 C ATOM 430 O GLY A 33 11.227 -0.424 4.937 1.00 0.00 O ATOM 0 H GLY A 33 9.663 -2.777 2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.946 -2.976 5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.556 -2.955 4.721 1.00 0.00 H new ATOM 434 N CYS A 34 9.460 -0.725 3.573 1.00 0.00 N ATOM 435 CA CYS A 34 9.270 0.682 3.313 1.00 0.00 C ATOM 436 C CYS A 34 7.796 1.061 3.344 1.00 0.00 C ATOM 437 O CYS A 34 7.433 2.162 3.759 1.00 0.00 O ATOM 438 CB CYS A 34 9.853 1.028 1.959 1.00 0.00 C ATOM 439 SG CYS A 34 10.385 2.762 1.778 1.00 0.00 S ATOM 0 H CYS A 34 8.793 -1.333 3.097 1.00 0.00 H new ATOM 0 HA CYS A 34 9.780 1.243 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 34 10.708 0.379 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.110 0.808 1.192 1.00 0.00 H new ATOM 0 HG CYS A 34 10.572 3.284 2.954 1.00 0.00 H new ATOM 444 N PHE A 35 6.951 0.145 2.886 1.00 0.00 N ATOM 445 CA PHE A 35 5.511 0.383 2.842 1.00 0.00 C ATOM 446 C PHE A 35 4.987 0.855 4.188 1.00 0.00 C ATOM 447 O PHE A 35 4.276 1.855 4.285 1.00 0.00 O ATOM 448 CB PHE A 35 4.740 -0.874 2.412 1.00 0.00 C ATOM 449 CG PHE A 35 5.372 -2.194 2.779 1.00 0.00 C ATOM 450 CD1 PHE A 35 5.255 -2.694 4.067 1.00 0.00 C ATOM 451 CD2 PHE A 35 6.049 -2.954 1.832 1.00 0.00 C ATOM 452 CE1 PHE A 35 5.806 -3.914 4.408 1.00 0.00 C ATOM 453 CE2 PHE A 35 6.595 -4.176 2.169 1.00 0.00 C ATOM 454 CZ PHE A 35 6.476 -4.656 3.458 1.00 0.00 C ATOM 0 H PHE A 35 7.237 -0.771 2.539 1.00 0.00 H new ATOM 0 HA PHE A 35 5.348 1.165 2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.744 -0.835 2.854 1.00 0.00 H new ATOM 0 HB3 PHE A 35 4.610 -0.844 1.330 1.00 0.00 H new ATOM 0 HD1 PHE A 35 4.726 -2.122 4.814 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.149 -2.584 0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.712 -4.286 5.417 1.00 0.00 H new ATOM 0 HE2 PHE A 35 7.116 -4.758 1.423 1.00 0.00 H new ATOM 0 HZ PHE A 35 6.907 -5.611 3.722 1.00 0.00 H new ATOM 464 N CYS A 36 5.345 0.115 5.213 1.00 0.00 N ATOM 465 CA CYS A 36 4.924 0.416 6.578 1.00 0.00 C ATOM 466 C CYS A 36 5.246 1.861 6.949 1.00 0.00 C ATOM 467 O CYS A 36 4.443 2.543 7.585 1.00 0.00 O ATOM 468 CB CYS A 36 5.602 -0.538 7.564 1.00 0.00 C ATOM 469 SG CYS A 36 4.502 -1.147 8.884 1.00 0.00 S ATOM 0 H CYS A 36 5.935 -0.713 5.133 1.00 0.00 H new ATOM 0 HA CYS A 36 3.844 0.282 6.633 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.999 -1.391 7.014 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.452 -0.030 8.019 1.00 0.00 H new ATOM 474 N GLN A 37 6.429 2.318 6.553 1.00 0.00 N ATOM 475 CA GLN A 37 6.862 3.678 6.848 1.00 0.00 C ATOM 476 C GLN A 37 5.845 4.701 6.357 1.00 0.00 C ATOM 477 O GLN A 37 5.709 5.783 6.929 1.00 0.00 O ATOM 478 CB GLN A 37 8.224 3.952 6.211 1.00 0.00 C ATOM 479 CG GLN A 37 9.342 3.090 6.772 1.00 0.00 C ATOM 480 CD GLN A 37 10.654 3.290 6.040 1.00 0.00 C ATOM 481 OE1 GLN A 37 10.604 3.248 4.714 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 11.701 3.480 6.659 1.00 0.00 N flip ATOM 0 H GLN A 37 7.106 1.765 6.026 1.00 0.00 H new ATOM 0 HA GLN A 37 6.946 3.773 7.931 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.153 3.786 5.136 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.479 5.002 6.355 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.480 3.322 7.828 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.052 2.041 6.712 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.693 3.505 7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.576 3.613 6.152 1.00 0.00 H new ATOM 491 N TYR A 38 5.135 4.350 5.295 1.00 0.00 N ATOM 492 CA TYR A 38 4.128 5.233 4.719 1.00 0.00 C ATOM 493 C TYR A 38 2.829 5.182 5.520 1.00 0.00 C ATOM 494 O TYR A 38 2.023 6.110 5.473 1.00 0.00 O ATOM 495 CB TYR A 38 3.861 4.849 3.262 1.00 0.00 C ATOM 496 CG TYR A 38 5.006 5.180 2.332 1.00 0.00 C ATOM 497 CD1 TYR A 38 5.320 6.499 2.030 1.00 0.00 C ATOM 498 CD2 TYR A 38 5.773 4.174 1.758 1.00 0.00 C ATOM 499 CE1 TYR A 38 6.367 6.806 1.181 1.00 0.00 C ATOM 500 CE2 TYR A 38 6.822 4.474 0.909 1.00 0.00 C ATOM 501 CZ TYR A 38 7.114 5.791 0.624 1.00 0.00 C ATOM 502 OH TYR A 38 8.157 6.093 -0.221 1.00 0.00 O ATOM 0 H TYR A 38 5.237 3.457 4.812 1.00 0.00 H new ATOM 0 HA TYR A 38 4.511 6.253 4.756 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.657 3.780 3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.963 5.363 2.918 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.737 7.297 2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.546 3.141 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.598 7.837 0.955 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.410 3.681 0.471 1.00 0.00 H new ATOM 0 HH TYR A 38 8.581 5.264 -0.526 1.00 0.00 H new ATOM 512 N ALA A 39 2.633 4.089 6.252 1.00 0.00 N ATOM 513 CA ALA A 39 1.436 3.909 7.060 1.00 0.00 C ATOM 514 C ALA A 39 1.245 5.049 8.057 1.00 0.00 C ATOM 515 O ALA A 39 0.145 5.257 8.569 1.00 0.00 O ATOM 516 CB ALA A 39 1.493 2.577 7.789 1.00 0.00 C ATOM 0 H ALA A 39 3.293 3.312 6.301 1.00 0.00 H new ATOM 0 HA ALA A 39 0.579 3.916 6.386 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.593 2.453 8.391 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.559 1.767 7.062 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.369 2.554 8.438 1.00 0.00 H new ATOM 522 N LYS A 40 2.318 5.783 8.335 1.00 0.00 N ATOM 523 CA LYS A 40 2.257 6.896 9.277 1.00 0.00 C ATOM 524 C LYS A 40 2.372 8.240 8.560 1.00 0.00 C ATOM 525 O LYS A 40 2.504 9.283 9.200 1.00 0.00 O ATOM 526 CB LYS A 40 3.368 6.768 10.321 1.00 0.00 C ATOM 527 CG LYS A 40 3.065 7.493 11.622 1.00 0.00 C ATOM 528 CD LYS A 40 1.926 6.828 12.378 1.00 0.00 C ATOM 529 CE LYS A 40 0.615 7.571 12.178 1.00 0.00 C ATOM 530 NZ LYS A 40 -0.261 7.488 13.380 1.00 0.00 N ATOM 0 H LYS A 40 3.238 5.628 7.923 1.00 0.00 H new ATOM 0 HA LYS A 40 1.288 6.858 9.774 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.536 5.712 10.533 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.295 7.160 9.903 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.958 7.509 12.247 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.806 8.530 11.410 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.816 5.798 12.040 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.166 6.791 13.441 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.822 8.617 11.951 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.090 7.156 11.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.144 8.007 13.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.480 6.492 13.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.229 7.907 14.196 1.00 0.00 H new ATOM 544 N ASP A 41 2.320 8.210 7.232 1.00 0.00 N ATOM 545 CA ASP A 41 2.416 9.428 6.438 1.00 0.00 C ATOM 546 C ASP A 41 1.071 10.157 6.403 1.00 0.00 C ATOM 547 O ASP A 41 0.035 9.546 6.140 1.00 0.00 O ATOM 548 CB ASP A 41 2.878 9.088 5.018 1.00 0.00 C ATOM 549 CG ASP A 41 2.905 10.299 4.105 1.00 0.00 C ATOM 550 OD1 ASP A 41 1.834 10.904 3.887 1.00 0.00 O ATOM 551 OD2 ASP A 41 3.998 10.643 3.608 1.00 0.00 O ATOM 0 H ASP A 41 2.212 7.356 6.684 1.00 0.00 H new ATOM 0 HA ASP A 41 3.148 10.090 6.899 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.874 8.648 5.060 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.214 8.334 4.595 1.00 0.00 H new ATOM 556 N PRO A 42 1.066 11.475 6.676 1.00 0.00 N ATOM 557 CA PRO A 42 -0.165 12.275 6.681 1.00 0.00 C ATOM 558 C PRO A 42 -0.806 12.384 5.299 1.00 0.00 C ATOM 559 O PRO A 42 -1.957 11.992 5.107 1.00 0.00 O ATOM 560 CB PRO A 42 0.295 13.653 7.167 1.00 0.00 C ATOM 561 CG PRO A 42 1.758 13.699 6.889 1.00 0.00 C ATOM 562 CD PRO A 42 2.253 12.285 7.009 1.00 0.00 C ATOM 0 HA PRO A 42 -0.931 11.821 7.310 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.230 14.451 6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.092 13.783 8.230 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.952 14.096 5.893 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.268 14.351 7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.078 12.089 6.324 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.616 12.071 8.014 1.00 0.00 H new ATOM 570 N THR A 43 -0.059 12.926 4.342 1.00 0.00 N ATOM 571 CA THR A 43 -0.560 13.094 2.980 1.00 0.00 C ATOM 572 C THR A 43 -1.084 11.776 2.414 1.00 0.00 C ATOM 573 O THR A 43 -1.960 11.767 1.549 1.00 0.00 O ATOM 574 CB THR A 43 0.542 13.648 2.075 1.00 0.00 C ATOM 575 OG1 THR A 43 1.820 13.259 2.545 1.00 0.00 O ATOM 576 CG2 THR A 43 0.529 15.158 1.975 1.00 0.00 C ATOM 0 H THR A 43 0.895 13.257 4.483 1.00 0.00 H new ATOM 0 HA THR A 43 -1.388 13.802 3.014 1.00 0.00 H new ATOM 0 HB THR A 43 0.342 13.232 1.087 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.773 12.349 2.905 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.335 15.486 1.319 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.427 15.487 1.568 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.670 15.589 2.966 1.00 0.00 H new ATOM 584 N TYR A 44 -0.542 10.666 2.904 1.00 0.00 N ATOM 585 CA TYR A 44 -0.957 9.346 2.442 1.00 0.00 C ATOM 586 C TYR A 44 -1.981 8.724 3.390 1.00 0.00 C ATOM 587 O TYR A 44 -2.237 7.521 3.337 1.00 0.00 O ATOM 588 CB TYR A 44 0.259 8.427 2.318 1.00 0.00 C ATOM 589 CG TYR A 44 1.078 8.651 1.063 1.00 0.00 C ATOM 590 CD1 TYR A 44 1.141 9.902 0.458 1.00 0.00 C ATOM 591 CD2 TYR A 44 1.791 7.608 0.484 1.00 0.00 C ATOM 592 CE1 TYR A 44 1.890 10.106 -0.685 1.00 0.00 C ATOM 593 CE2 TYR A 44 2.543 7.805 -0.659 1.00 0.00 C ATOM 594 CZ TYR A 44 2.588 9.055 -1.239 1.00 0.00 C ATOM 595 OH TYR A 44 3.336 9.254 -2.378 1.00 0.00 O ATOM 0 H TYR A 44 0.185 10.654 3.620 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.424 9.464 1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.900 8.571 3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.078 7.391 2.339 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.595 10.728 0.889 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.757 6.627 0.935 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.928 11.084 -1.142 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.092 6.984 -1.095 1.00 0.00 H new ATOM 0 HH TYR A 44 3.766 8.413 -2.638 1.00 0.00 H new ATOM 605 N GLY A 45 -2.563 9.548 4.256 1.00 0.00 N ATOM 606 CA GLY A 45 -3.549 9.055 5.201 1.00 0.00 C ATOM 607 C GLY A 45 -4.759 8.449 4.518 1.00 0.00 C ATOM 608 O GLY A 45 -5.343 7.486 5.015 1.00 0.00 O ATOM 0 H GLY A 45 -2.370 10.547 4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.087 8.307 5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.872 9.874 5.844 1.00 0.00 H new ATOM 612 N GLN A 46 -5.138 9.014 3.376 1.00 0.00 N ATOM 613 CA GLN A 46 -6.286 8.524 2.625 1.00 0.00 C ATOM 614 C GLN A 46 -5.969 7.193 1.951 1.00 0.00 C ATOM 615 O GLN A 46 -6.863 6.388 1.694 1.00 0.00 O ATOM 616 CB GLN A 46 -6.712 9.553 1.576 1.00 0.00 C ATOM 617 CG GLN A 46 -6.852 10.963 2.127 1.00 0.00 C ATOM 618 CD GLN A 46 -8.273 11.287 2.545 1.00 0.00 C ATOM 619 OE1 GLN A 46 -9.223 10.630 2.118 1.00 0.00 O ATOM 620 NE2 GLN A 46 -8.425 12.305 3.384 1.00 0.00 N ATOM 0 H GLN A 46 -4.666 9.812 2.951 1.00 0.00 H new ATOM 0 HA GLN A 46 -7.107 8.368 3.325 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.981 9.559 0.767 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -7.664 9.245 1.143 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -6.189 11.082 2.984 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -6.527 11.678 1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -7.609 12.822 3.712 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -9.358 12.570 3.700 1.00 0.00 H new ATOM 629 N TYR A 47 -4.690 6.971 1.667 1.00 0.00 N ATOM 630 CA TYR A 47 -4.252 5.740 1.021 1.00 0.00 C ATOM 631 C TYR A 47 -4.262 4.579 2.007 1.00 0.00 C ATOM 632 O TYR A 47 -4.748 3.490 1.700 1.00 0.00 O ATOM 633 CB TYR A 47 -2.853 5.917 0.456 1.00 0.00 C ATOM 634 CG TYR A 47 -2.540 5.011 -0.711 1.00 0.00 C ATOM 635 CD1 TYR A 47 -2.855 5.390 -2.008 1.00 0.00 C ATOM 636 CD2 TYR A 47 -1.921 3.783 -0.517 1.00 0.00 C ATOM 637 CE1 TYR A 47 -2.565 4.570 -3.080 1.00 0.00 C ATOM 638 CE2 TYR A 47 -1.625 2.957 -1.585 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.949 3.355 -2.864 1.00 0.00 C ATOM 640 OH TYR A 47 -1.656 2.538 -3.931 1.00 0.00 O ATOM 0 H TYR A 47 -3.938 7.628 1.874 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.945 5.516 0.210 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.728 6.953 0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.127 5.735 1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.335 6.342 -2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.667 3.468 0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.819 4.878 -4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.143 2.005 -1.418 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.784 2.786 -4.303 1.00 0.00 H new ATOM 650 N ILE A 48 -3.713 4.820 3.193 1.00 0.00 N ATOM 651 CA ILE A 48 -3.645 3.802 4.230 1.00 0.00 C ATOM 652 C ILE A 48 -5.023 3.496 4.807 1.00 0.00 C ATOM 653 O ILE A 48 -5.326 2.348 5.131 1.00 0.00 O ATOM 654 CB ILE A 48 -2.704 4.231 5.373 1.00 0.00 C ATOM 655 CG1 ILE A 48 -1.340 4.640 4.812 1.00 0.00 C ATOM 656 CG2 ILE A 48 -2.553 3.109 6.391 1.00 0.00 C ATOM 657 CD1 ILE A 48 -0.557 3.486 4.222 1.00 0.00 C ATOM 0 H ILE A 48 -3.307 5.717 3.459 1.00 0.00 H new ATOM 0 HA ILE A 48 -3.251 2.902 3.759 1.00 0.00 H new ATOM 0 HB ILE A 48 -3.141 5.092 5.879 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.485 5.400 4.044 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.752 5.098 5.607 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.885 3.430 7.190 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.529 2.864 6.810 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.137 2.228 5.902 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.398 3.850 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.380 2.735 4.992 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -1.125 3.041 3.405 1.00 0.00 H new ATOM 669 N ARG A 49 -5.857 4.525 4.940 1.00 0.00 N ATOM 670 CA ARG A 49 -7.199 4.346 5.488 1.00 0.00 C ATOM 671 C ARG A 49 -8.180 3.822 4.445 1.00 0.00 C ATOM 672 O ARG A 49 -9.391 4.008 4.568 1.00 0.00 O ATOM 673 CB ARG A 49 -7.715 5.656 6.087 1.00 0.00 C ATOM 674 CG ARG A 49 -6.867 6.173 7.238 1.00 0.00 C ATOM 675 CD ARG A 49 -7.150 5.413 8.524 1.00 0.00 C ATOM 676 NE ARG A 49 -6.773 6.180 9.708 1.00 0.00 N ATOM 677 CZ ARG A 49 -7.512 7.159 10.223 1.00 0.00 C ATOM 678 NH1 ARG A 49 -8.666 7.496 9.660 1.00 0.00 N ATOM 679 NH2 ARG A 49 -7.097 7.804 11.305 1.00 0.00 N ATOM 0 H ARG A 49 -5.630 5.484 4.678 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.126 3.597 6.276 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.752 6.414 5.305 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -8.737 5.509 6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.811 6.080 6.984 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.066 7.234 7.390 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -8.211 5.168 8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.605 4.469 8.515 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.891 5.952 10.167 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.991 7.003 8.828 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.228 8.247 10.060 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.211 7.549 11.742 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.664 8.555 11.700 1.00 0.00 H new ATOM 693 N SER A 50 -7.653 3.154 3.434 1.00 0.00 N ATOM 694 CA SER A 50 -8.476 2.583 2.380 1.00 0.00 C ATOM 695 C SER A 50 -9.068 1.249 2.828 1.00 0.00 C ATOM 696 O SER A 50 -8.492 0.561 3.670 1.00 0.00 O ATOM 697 CB SER A 50 -7.655 2.395 1.115 1.00 0.00 C ATOM 698 OG SER A 50 -8.458 2.539 -0.043 1.00 0.00 O ATOM 0 H SER A 50 -6.652 2.992 3.320 1.00 0.00 H new ATOM 0 HA SER A 50 -9.294 3.272 2.168 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.845 3.124 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.194 1.407 1.121 1.00 0.00 H new ATOM 0 HG SER A 50 -8.461 3.478 -0.325 1.00 0.00 H new ATOM 704 N PRO A 51 -10.221 0.854 2.264 1.00 0.00 N ATOM 705 CA PRO A 51 -10.864 -0.406 2.606 1.00 0.00 C ATOM 706 C PRO A 51 -10.242 -1.585 1.867 1.00 0.00 C ATOM 707 O PRO A 51 -10.030 -2.655 2.438 1.00 0.00 O ATOM 708 CB PRO A 51 -12.322 -0.206 2.176 1.00 0.00 C ATOM 709 CG PRO A 51 -12.350 0.992 1.271 1.00 0.00 C ATOM 710 CD PRO A 51 -10.966 1.588 1.232 1.00 0.00 C ATOM 0 HA PRO A 51 -10.757 -0.642 3.665 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.697 -1.089 1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.962 -0.049 3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -12.668 0.704 0.269 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -13.069 1.726 1.635 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.509 1.466 0.250 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.988 2.657 1.443 1.00 0.00 H new ATOM 718 N HIS A 52 -9.969 -1.374 0.587 1.00 0.00 N ATOM 719 CA HIS A 52 -9.387 -2.404 -0.270 1.00 0.00 C ATOM 720 C HIS A 52 -7.875 -2.511 -0.080 1.00 0.00 C ATOM 721 O HIS A 52 -7.265 -3.512 -0.457 1.00 0.00 O ATOM 722 CB HIS A 52 -9.714 -2.110 -1.739 1.00 0.00 C ATOM 723 CG HIS A 52 -10.955 -1.284 -1.922 1.00 0.00 C ATOM 724 ND1 HIS A 52 -11.109 -0.359 -2.932 1.00 0.00 N ATOM 725 CD2 HIS A 52 -12.098 -1.237 -1.197 1.00 0.00 C ATOM 726 CE1 HIS A 52 -12.291 0.222 -2.816 1.00 0.00 C ATOM 727 NE2 HIS A 52 -12.910 -0.296 -1.774 1.00 0.00 N ATOM 0 H HIS A 52 -10.143 -0.488 0.112 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.824 -3.361 0.016 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -8.871 -1.590 -2.194 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.833 -3.053 -2.273 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -10.419 -0.155 -3.655 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.327 -1.831 -0.325 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -12.683 0.991 -3.465 1.00 0.00 H new ATOM 736 N ALA A 53 -7.271 -1.477 0.497 1.00 0.00 N ATOM 737 CA ALA A 53 -5.834 -1.462 0.721 1.00 0.00 C ATOM 738 C ALA A 53 -5.392 -2.649 1.559 1.00 0.00 C ATOM 739 O ALA A 53 -4.495 -3.401 1.179 1.00 0.00 O ATOM 740 CB ALA A 53 -5.413 -0.161 1.388 1.00 0.00 C ATOM 0 H ALA A 53 -7.757 -0.639 0.817 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.346 -1.535 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.335 -0.167 1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.680 0.679 0.747 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.922 -0.062 2.347 1.00 0.00 H new ATOM 746 N ARG A 54 -6.029 -2.800 2.705 1.00 0.00 N ATOM 747 CA ARG A 54 -5.717 -3.882 3.623 1.00 0.00 C ATOM 748 C ARG A 54 -5.901 -5.238 2.957 1.00 0.00 C ATOM 749 O ARG A 54 -5.175 -6.190 3.245 1.00 0.00 O ATOM 750 CB ARG A 54 -6.592 -3.785 4.873 1.00 0.00 C ATOM 751 CG ARG A 54 -5.808 -3.868 6.172 1.00 0.00 C ATOM 752 CD ARG A 54 -6.614 -3.340 7.347 1.00 0.00 C ATOM 753 NE ARG A 54 -7.977 -3.870 7.362 1.00 0.00 N ATOM 754 CZ ARG A 54 -8.728 -3.958 8.458 1.00 0.00 C ATOM 755 NH1 ARG A 54 -8.260 -3.545 9.630 1.00 0.00 N ATOM 756 NH2 ARG A 54 -9.954 -4.458 8.382 1.00 0.00 N ATOM 0 H ARG A 54 -6.773 -2.181 3.026 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.671 -3.787 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.142 -2.844 4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -7.331 -4.586 4.852 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.524 -4.903 6.361 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.885 -3.297 6.077 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.113 -3.604 8.278 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.649 -2.252 7.302 1.00 0.00 H new ATOM 0 HE ARG A 54 -8.376 -4.191 6.480 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.319 -3.157 9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.842 -3.616 10.465 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.321 -4.775 7.485 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.530 -4.526 9.221 1.00 0.00 H new ATOM 770 N ASP A 55 -6.873 -5.315 2.063 1.00 0.00 N ATOM 771 CA ASP A 55 -7.157 -6.551 1.350 1.00 0.00 C ATOM 772 C ASP A 55 -6.042 -6.874 0.370 1.00 0.00 C ATOM 773 O ASP A 55 -5.621 -8.023 0.242 1.00 0.00 O ATOM 774 CB ASP A 55 -8.484 -6.452 0.614 1.00 0.00 C ATOM 775 CG ASP A 55 -9.120 -7.809 0.383 1.00 0.00 C ATOM 776 OD1 ASP A 55 -8.756 -8.473 -0.611 1.00 0.00 O ATOM 777 OD2 ASP A 55 -9.981 -8.208 1.195 1.00 0.00 O ATOM 0 H ASP A 55 -7.480 -4.535 1.813 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.222 -7.356 2.082 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.168 -5.826 1.187 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.328 -5.959 -0.345 1.00 0.00 H new ATOM 782 N THR A 56 -5.567 -5.846 -0.313 1.00 0.00 N ATOM 783 CA THR A 56 -4.498 -5.997 -1.280 1.00 0.00 C ATOM 784 C THR A 56 -3.238 -6.537 -0.616 1.00 0.00 C ATOM 785 O THR A 56 -2.627 -7.489 -1.101 1.00 0.00 O ATOM 786 CB THR A 56 -4.206 -4.666 -1.953 1.00 0.00 C ATOM 787 OG1 THR A 56 -5.387 -3.894 -2.080 1.00 0.00 O ATOM 788 CG2 THR A 56 -3.597 -4.809 -3.331 1.00 0.00 C ATOM 0 H THR A 56 -5.910 -4.891 -0.213 1.00 0.00 H new ATOM 0 HA THR A 56 -4.821 -6.713 -2.036 1.00 0.00 H new ATOM 0 HB THR A 56 -3.482 -4.172 -1.305 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.701 -3.628 -1.191 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.415 -3.821 -3.753 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.655 -5.352 -3.258 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.283 -5.358 -3.977 1.00 0.00 H new ATOM 796 N LEU A 57 -2.855 -5.922 0.499 1.00 0.00 N ATOM 797 CA LEU A 57 -1.673 -6.338 1.230 1.00 0.00 C ATOM 798 C LEU A 57 -1.814 -7.771 1.718 1.00 0.00 C ATOM 799 O LEU A 57 -0.915 -8.595 1.542 1.00 0.00 O ATOM 800 CB LEU A 57 -1.418 -5.397 2.403 1.00 0.00 C ATOM 801 CG LEU A 57 -0.324 -4.356 2.168 1.00 0.00 C ATOM 802 CD1 LEU A 57 -0.900 -2.949 2.212 1.00 0.00 C ATOM 803 CD2 LEU A 57 0.792 -4.508 3.192 1.00 0.00 C ATOM 0 H LEU A 57 -3.351 -5.132 0.913 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.819 -6.293 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.347 -4.879 2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.151 -5.992 3.276 1.00 0.00 H new ATOM 0 HG LEU A 57 0.095 -4.523 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.104 -2.224 2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.659 -2.842 1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.351 -2.771 3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.560 -3.757 3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.387 -4.373 4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.229 -5.503 3.109 1.00 0.00 H new ATOM 815 N THR A 58 -2.953 -8.060 2.325 1.00 0.00 N ATOM 816 CA THR A 58 -3.231 -9.390 2.837 1.00 0.00 C ATOM 817 C THR A 58 -3.225 -10.407 1.706 1.00 0.00 C ATOM 818 O THR A 58 -2.651 -11.488 1.833 1.00 0.00 O ATOM 819 CB THR A 58 -4.575 -9.416 3.567 1.00 0.00 C ATOM 820 OG1 THR A 58 -4.588 -8.475 4.626 1.00 0.00 O ATOM 821 CG2 THR A 58 -4.914 -10.771 4.151 1.00 0.00 C ATOM 0 H THR A 58 -3.704 -7.386 2.475 1.00 0.00 H new ATOM 0 HA THR A 58 -2.447 -9.654 3.547 1.00 0.00 H new ATOM 0 HB THR A 58 -5.320 -9.169 2.810 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.710 -7.574 4.261 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.879 -10.719 4.654 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.961 -11.510 3.351 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.146 -11.061 4.868 1.00 0.00 H new ATOM 829 N SER A 59 -3.849 -10.045 0.589 1.00 0.00 N ATOM 830 CA SER A 59 -3.894 -10.916 -0.571 1.00 0.00 C ATOM 831 C SER A 59 -2.490 -11.370 -0.929 1.00 0.00 C ATOM 832 O SER A 59 -2.278 -12.477 -1.422 1.00 0.00 O ATOM 833 CB SER A 59 -4.514 -10.181 -1.742 1.00 0.00 C ATOM 834 OG SER A 59 -5.098 -11.081 -2.667 1.00 0.00 O ATOM 0 H SER A 59 -4.329 -9.153 0.467 1.00 0.00 H new ATOM 0 HA SER A 59 -4.502 -11.790 -0.338 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.273 -9.488 -1.378 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.752 -9.585 -2.244 1.00 0.00 H new ATOM 0 HG SER A 59 -5.491 -10.577 -3.410 1.00 0.00 H new ATOM 840 N CYS A 60 -1.536 -10.492 -0.657 1.00 0.00 N ATOM 841 CA CYS A 60 -0.140 -10.760 -0.919 1.00 0.00 C ATOM 842 C CYS A 60 0.441 -11.657 0.167 1.00 0.00 C ATOM 843 O CYS A 60 1.311 -12.487 -0.096 1.00 0.00 O ATOM 844 CB CYS A 60 0.624 -9.441 -0.972 1.00 0.00 C ATOM 845 SG CYS A 60 1.898 -9.368 -2.274 1.00 0.00 S ATOM 0 H CYS A 60 -1.714 -9.575 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.047 -11.274 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.086 -8.629 -1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.098 -9.269 -0.005 1.00 0.00 H new ATOM 850 N GLY A 61 -0.052 -11.485 1.392 1.00 0.00 N ATOM 851 CA GLY A 61 0.427 -12.287 2.500 1.00 0.00 C ATOM 852 C GLY A 61 1.847 -11.939 2.900 1.00 0.00 C ATOM 853 O GLY A 61 2.725 -12.802 2.906 1.00 0.00 O ATOM 0 H GLY A 61 -0.773 -10.805 1.634 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.232 -12.147 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.378 -13.341 2.228 1.00 0.00 H new ATOM 857 N LEU A 62 2.073 -10.675 3.245 1.00 0.00 N ATOM 858 CA LEU A 62 3.398 -10.225 3.658 1.00 0.00 C ATOM 859 C LEU A 62 3.364 -9.692 5.087 1.00 0.00 C ATOM 860 O LEU A 62 3.727 -10.395 6.030 1.00 0.00 O ATOM 861 CB LEU A 62 3.958 -9.151 2.708 1.00 0.00 C ATOM 862 CG LEU A 62 2.943 -8.428 1.806 1.00 0.00 C ATOM 863 CD1 LEU A 62 2.765 -6.982 2.244 1.00 0.00 C ATOM 864 CD2 LEU A 62 3.394 -8.485 0.355 1.00 0.00 C ATOM 0 H LEU A 62 1.359 -9.947 3.247 1.00 0.00 H new ATOM 0 HA LEU A 62 4.061 -11.089 3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.474 -8.402 3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.707 -9.619 2.070 1.00 0.00 H new ATOM 0 HG LEU A 62 1.982 -8.935 1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.043 -6.491 1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.403 -6.955 3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.721 -6.463 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.667 -7.970 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.366 -8.001 0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.473 -9.525 0.039 1.00 0.00 H new ATOM 876 N ALA A 63 2.927 -8.448 5.240 1.00 0.00 N ATOM 877 CA ALA A 63 2.845 -7.826 6.551 1.00 0.00 C ATOM 878 C ALA A 63 1.726 -6.791 6.607 1.00 0.00 C ATOM 879 O ALA A 63 1.170 -6.407 5.579 1.00 0.00 O ATOM 880 CB ALA A 63 4.177 -7.190 6.918 1.00 0.00 C ATOM 0 H ALA A 63 2.624 -7.851 4.470 1.00 0.00 H new ATOM 0 HA ALA A 63 2.614 -8.605 7.278 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.101 -6.728 7.902 1.00 0.00 H new ATOM 0 HB2 ALA A 63 4.953 -7.955 6.935 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.433 -6.430 6.180 1.00 0.00 H new ATOM 886 N VAL A 64 1.403 -6.345 7.816 1.00 0.00 N ATOM 887 CA VAL A 64 0.359 -5.360 8.017 1.00 0.00 C ATOM 888 C VAL A 64 0.949 -4.017 8.450 1.00 0.00 C ATOM 889 O VAL A 64 1.852 -3.973 9.285 1.00 0.00 O ATOM 890 CB VAL A 64 -0.657 -5.841 9.074 1.00 0.00 C ATOM 891 CG1 VAL A 64 -0.032 -5.854 10.462 1.00 0.00 C ATOM 892 CG2 VAL A 64 -1.908 -4.976 9.051 1.00 0.00 C ATOM 0 H VAL A 64 1.856 -6.656 8.675 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.155 -5.230 7.065 1.00 0.00 H new ATOM 0 HB VAL A 64 -0.946 -6.862 8.826 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -0.768 -6.197 11.189 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.825 -6.527 10.469 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.295 -4.848 10.723 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.611 -5.333 9.804 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.639 -3.942 9.266 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.372 -5.033 8.066 1.00 0.00 H new ATOM 902 N PRO A 65 0.449 -2.899 7.892 1.00 0.00 N ATOM 903 CA PRO A 65 0.942 -1.561 8.237 1.00 0.00 C ATOM 904 C PRO A 65 0.701 -1.221 9.703 1.00 0.00 C ATOM 905 O PRO A 65 0.442 -2.103 10.521 1.00 0.00 O ATOM 906 CB PRO A 65 0.133 -0.629 7.328 1.00 0.00 C ATOM 907 CG PRO A 65 -1.079 -1.411 6.964 1.00 0.00 C ATOM 908 CD PRO A 65 -0.629 -2.842 6.889 1.00 0.00 C ATOM 0 HA PRO A 65 2.019 -1.476 8.096 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -0.132 0.294 7.843 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.703 -0.347 6.442 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.865 -1.286 7.709 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.488 -1.078 6.010 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -1.438 -3.533 7.125 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.269 -3.101 5.893 1.00 0.00 H new ATOM 916 N HIS A 66 0.790 0.064 10.030 1.00 0.00 N ATOM 917 CA HIS A 66 0.583 0.522 11.399 1.00 0.00 C ATOM 918 C HIS A 66 1.533 -0.186 12.360 1.00 0.00 C ATOM 919 O HIS A 66 1.175 -0.477 13.501 1.00 0.00 O ATOM 920 CB HIS A 66 -0.867 0.282 11.824 1.00 0.00 C ATOM 921 CG HIS A 66 -1.847 1.161 11.116 1.00 0.00 C ATOM 922 ND1 HIS A 66 -2.406 0.834 9.901 1.00 0.00 N ATOM 923 CD2 HIS A 66 -2.369 2.363 11.457 1.00 0.00 C ATOM 924 CE1 HIS A 66 -3.228 1.795 9.526 1.00 0.00 C ATOM 925 NE2 HIS A 66 -3.225 2.734 10.452 1.00 0.00 N ATOM 0 H HIS A 66 1.004 0.807 9.365 1.00 0.00 H new ATOM 0 HA HIS A 66 0.792 1.591 11.434 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -1.125 -0.761 11.637 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -0.955 0.445 12.898 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.152 2.925 12.353 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.806 1.810 8.614 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -3.770 3.596 10.425 1.00 0.00 H new ATOM 934 N CYS A 67 2.745 -0.460 11.889 1.00 0.00 N ATOM 935 CA CYS A 67 3.748 -1.135 12.704 1.00 0.00 C ATOM 936 C CYS A 67 4.512 -0.134 13.565 1.00 0.00 C ATOM 937 O CYS A 67 5.031 0.853 13.004 1.00 0.00 O ATOM 938 CB CYS A 67 4.723 -1.907 11.813 1.00 0.00 C ATOM 939 SG CYS A 67 5.582 -0.874 10.581 1.00 0.00 S ATOM 940 OXT CYS A 67 4.585 -0.347 14.794 1.00 0.00 O ATOM 0 H CYS A 67 3.056 -0.225 10.947 1.00 0.00 H new ATOM 0 HA CYS A 67 3.234 -1.836 13.362 1.00 0.00 H new ATOM 0 HB2 CYS A 67 5.466 -2.395 12.444 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.178 -2.695 11.294 1.00 0.00 H new