USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -116:sc= 0.00232 (180deg=-0.514) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -175:sc= 0 (180deg=-0.0322) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0964 X(o=-0.096,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.494 K(o=-0.49,f=-1.1) USER MOD Single : A 29 MET CE :methyl -161:sc= -1.49 (180deg=-2.44!) USER MOD Single : A 31 ASN : amide:sc= -0.0618 X(o=-0.062,f=0) USER MOD Single : A 36 GLN : amide:sc= -3.14! C(o=-3.1!,f=-4.8!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0928 X(o=-0.093,f=0.031) USER MOD Single : A 53 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.4) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.011 13.213 14.428 1.00 9.95 N ATOM 2 CA GLN A 1 3.128 14.118 13.639 1.00 9.43 C ATOM 3 C GLN A 1 1.883 13.386 13.139 1.00 8.37 C ATOM 4 O GLN A 1 1.808 12.157 13.197 1.00 8.33 O ATOM 5 CB GLN A 1 3.927 14.681 12.457 1.00 10.05 C ATOM 6 CG GLN A 1 4.342 13.630 11.437 1.00 10.75 C ATOM 7 CD GLN A 1 5.573 14.036 10.648 1.00 11.47 C ATOM 8 OE1 GLN A 1 5.577 15.059 9.964 1.00 11.85 O ATOM 9 NE2 GLN A 1 6.629 13.232 10.739 1.00 11.87 N ATOM 0 H1 GLN A 1 4.065 13.550 15.410 1.00 9.95 H new ATOM 0 H2 GLN A 1 3.621 12.249 14.414 1.00 9.95 H new ATOM 0 H3 GLN A 1 4.964 13.208 14.011 1.00 9.95 H new ATOM 0 HA GLN A 1 2.790 14.931 14.282 1.00 9.43 H new ATOM 0 HB2 GLN A 1 3.329 15.443 11.957 1.00 10.05 H new ATOM 0 HB3 GLN A 1 4.820 15.176 12.838 1.00 10.05 H new ATOM 0 HG2 GLN A 1 4.538 12.689 11.950 1.00 10.75 H new ATOM 0 HG3 GLN A 1 3.516 13.452 10.748 1.00 10.75 H new ATOM 0 HE21 GLN A 1 6.583 12.393 11.318 1.00 11.87 H new ATOM 0 HE22 GLN A 1 7.485 13.454 10.230 1.00 11.87 H new ATOM 18 N SER A 2 0.910 14.152 12.647 1.00 7.75 N ATOM 19 CA SER A 2 -0.332 13.583 12.135 1.00 6.89 C ATOM 20 C SER A 2 -0.285 13.439 10.613 1.00 6.25 C ATOM 21 O SER A 2 0.522 14.087 9.944 1.00 6.38 O ATOM 22 CB SER A 2 -1.521 14.458 12.542 1.00 6.75 C ATOM 23 OG SER A 2 -2.549 13.676 13.126 1.00 7.08 O ATOM 0 H SER A 2 0.960 15.169 12.593 1.00 7.75 H new ATOM 0 HA SER A 2 -0.453 12.590 12.568 1.00 6.89 H new ATOM 0 HB2 SER A 2 -1.192 15.220 13.249 1.00 6.75 H new ATOM 0 HB3 SER A 2 -1.909 14.981 11.668 1.00 6.75 H new ATOM 0 HG SER A 2 -3.297 14.256 13.380 1.00 7.08 H new ATOM 29 N LEU A 3 -1.154 12.585 10.072 1.00 5.91 N ATOM 30 CA LEU A 3 -1.213 12.356 8.629 1.00 5.70 C ATOM 31 C LEU A 3 -2.238 13.280 7.968 1.00 4.82 C ATOM 32 O LEU A 3 -3.258 13.622 8.569 1.00 5.19 O ATOM 33 CB LEU A 3 -1.558 10.890 8.335 1.00 6.47 C ATOM 34 CG LEU A 3 -0.381 10.016 7.888 1.00 7.40 C ATOM 35 CD1 LEU A 3 0.102 10.427 6.505 1.00 8.18 C ATOM 36 CD2 LEU A 3 0.758 10.089 8.899 1.00 7.98 C ATOM 0 H LEU A 3 -1.827 12.040 10.612 1.00 5.91 H new ATOM 0 HA LEU A 3 -0.231 12.580 8.212 1.00 5.70 H new ATOM 0 HB2 LEU A 3 -1.996 10.450 9.231 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -2.324 10.863 7.560 1.00 6.47 H new ATOM 0 HG LEU A 3 -0.726 8.983 7.835 1.00 7.40 H new ATOM 0 HD11 LEU A 3 0.938 9.793 6.208 1.00 8.18 H new ATOM 0 HD12 LEU A 3 -0.711 10.315 5.788 1.00 8.18 H new ATOM 0 HD13 LEU A 3 0.426 11.468 6.527 1.00 8.18 H new ATOM 0 HD21 LEU A 3 1.584 9.462 8.563 1.00 7.98 H new ATOM 0 HD22 LEU A 3 1.099 11.120 8.989 1.00 7.98 H new ATOM 0 HD23 LEU A 3 0.407 9.737 9.869 1.00 7.98 H new ATOM 48 N ILE A 4 -1.956 13.676 6.728 1.00 3.99 N ATOM 49 CA ILE A 4 -2.848 14.561 5.976 1.00 3.40 C ATOM 50 C ILE A 4 -3.960 13.775 5.272 1.00 2.92 C ATOM 51 O ILE A 4 -5.050 14.302 5.043 1.00 3.39 O ATOM 52 CB ILE A 4 -2.068 15.397 4.932 1.00 3.32 C ATOM 53 CG1 ILE A 4 -2.993 16.413 4.259 1.00 3.06 C ATOM 54 CG2 ILE A 4 -1.420 14.495 3.888 1.00 3.49 C ATOM 55 CD1 ILE A 4 -2.254 17.512 3.526 1.00 3.12 C ATOM 0 H ILE A 4 -1.116 13.398 6.221 1.00 3.99 H new ATOM 0 HA ILE A 4 -3.301 15.236 6.702 1.00 3.40 H new ATOM 0 HB ILE A 4 -1.278 15.938 5.453 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -3.642 15.891 3.556 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -3.638 16.862 5.015 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -0.878 15.105 3.166 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -0.727 13.811 4.378 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -2.191 13.922 3.373 1.00 3.49 H new ATOM 0 HD11 ILE A 4 -2.973 18.195 3.074 1.00 3.12 H new ATOM 0 HD12 ILE A 4 -1.626 18.059 4.229 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -1.630 17.074 2.747 1.00 3.12 H new ATOM 67 N ASP A 5 -3.671 12.517 4.927 1.00 2.57 N ATOM 68 CA ASP A 5 -4.635 11.654 4.245 1.00 2.62 C ATOM 69 C ASP A 5 -4.955 12.191 2.848 1.00 2.12 C ATOM 70 O ASP A 5 -6.018 12.772 2.622 1.00 2.65 O ATOM 71 CB ASP A 5 -5.921 11.512 5.069 1.00 3.35 C ATOM 72 CG ASP A 5 -6.736 10.297 4.663 1.00 4.28 C ATOM 73 OD1 ASP A 5 -7.384 10.344 3.596 1.00 4.85 O ATOM 74 OD2 ASP A 5 -6.726 9.297 5.411 1.00 4.80 O ATOM 0 H ASP A 5 -2.771 12.073 5.111 1.00 2.57 H new ATOM 0 HA ASP A 5 -4.183 10.668 4.140 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -5.666 11.439 6.126 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -6.527 12.410 4.949 1.00 3.35 H new ATOM 79 N GLU A 6 -4.022 11.990 1.921 1.00 1.83 N ATOM 80 CA GLU A 6 -4.192 12.443 0.543 1.00 2.10 C ATOM 81 C GLU A 6 -4.180 11.259 -0.422 1.00 2.06 C ATOM 82 O GLU A 6 -5.026 11.166 -1.313 1.00 2.67 O ATOM 83 CB GLU A 6 -3.088 13.435 0.172 1.00 2.65 C ATOM 84 CG GLU A 6 -3.581 14.867 0.020 1.00 3.30 C ATOM 85 CD GLU A 6 -4.549 15.040 -1.139 1.00 3.84 C ATOM 86 OE1 GLU A 6 -4.324 14.424 -2.204 1.00 4.23 O ATOM 87 OE2 GLU A 6 -5.532 15.793 -0.983 1.00 4.31 O ATOM 0 H GLU A 6 -3.137 11.515 2.100 1.00 1.83 H new ATOM 0 HA GLU A 6 -5.158 12.942 0.464 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -2.313 13.406 0.938 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -2.625 13.118 -0.763 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -4.069 15.178 0.944 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -2.726 15.527 -0.126 1.00 3.30 H new ATOM 94 N ASP A 7 -3.219 10.351 -0.231 1.00 1.91 N ATOM 95 CA ASP A 7 -3.100 9.164 -1.079 1.00 1.97 C ATOM 96 C ASP A 7 -3.760 7.944 -0.424 1.00 1.69 C ATOM 97 O ASP A 7 -3.317 6.810 -0.619 1.00 2.08 O ATOM 98 CB ASP A 7 -1.623 8.862 -1.389 1.00 2.51 C ATOM 99 CG ASP A 7 -0.709 8.967 -0.177 1.00 3.25 C ATOM 100 OD1 ASP A 7 -1.144 8.608 0.938 1.00 3.71 O ATOM 101 OD2 ASP A 7 0.445 9.407 -0.345 1.00 3.81 O ATOM 0 H ASP A 7 -2.513 10.416 0.503 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.620 9.374 -2.014 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -1.546 7.857 -1.805 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -1.274 9.552 -2.157 1.00 2.51 H new ATOM 106 N ALA A 8 -4.827 8.180 0.344 1.00 1.36 N ATOM 107 CA ALA A 8 -5.545 7.100 1.017 1.00 1.52 C ATOM 108 C ALA A 8 -6.705 6.590 0.159 1.00 1.56 C ATOM 109 O ALA A 8 -7.836 6.460 0.631 1.00 1.92 O ATOM 110 CB ALA A 8 -6.049 7.572 2.376 1.00 1.86 C ATOM 0 H ALA A 8 -5.211 9.110 0.514 1.00 1.36 H new ATOM 0 HA ALA A 8 -4.853 6.271 1.167 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.583 6.759 2.869 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.203 7.877 2.992 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.722 8.418 2.240 1.00 1.86 H new ATOM 116 N VAL A 9 -6.409 6.297 -1.107 1.00 1.42 N ATOM 117 CA VAL A 9 -7.414 5.798 -2.038 1.00 1.48 C ATOM 118 C VAL A 9 -6.890 4.585 -2.804 1.00 1.38 C ATOM 119 O VAL A 9 -5.856 4.660 -3.470 1.00 1.50 O ATOM 120 CB VAL A 9 -7.847 6.888 -3.046 1.00 1.67 C ATOM 121 CG1 VAL A 9 -8.758 7.905 -2.376 1.00 1.87 C ATOM 122 CG2 VAL A 9 -6.635 7.577 -3.663 1.00 1.71 C ATOM 0 H VAL A 9 -5.477 6.398 -1.510 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.281 5.507 -1.445 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.402 6.403 -3.849 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.052 8.664 -3.101 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.647 7.402 -1.996 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.228 8.379 -1.550 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -6.969 8.339 -4.368 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.043 8.045 -2.877 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.025 6.841 -4.187 1.00 1.71 H new ATOM 132 N CYS A 10 -7.605 3.466 -2.696 1.00 1.22 N ATOM 133 CA CYS A 10 -7.209 2.233 -3.373 1.00 1.15 C ATOM 134 C CYS A 10 -7.188 2.419 -4.893 1.00 1.28 C ATOM 135 O CYS A 10 -7.867 3.294 -5.429 1.00 1.45 O ATOM 136 CB CYS A 10 -8.153 1.092 -2.985 1.00 1.07 C ATOM 137 SG CYS A 10 -7.805 -0.488 -3.822 1.00 1.15 S ATOM 0 H CYS A 10 -8.461 3.388 -2.146 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.198 1.979 -3.054 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.095 0.939 -1.907 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.177 1.391 -3.210 1.00 1.07 H new ATOM 142 N SER A 11 -6.391 1.598 -5.576 1.00 1.24 N ATOM 143 CA SER A 11 -6.265 1.675 -7.031 1.00 1.40 C ATOM 144 C SER A 11 -6.924 0.479 -7.729 1.00 1.40 C ATOM 145 O SER A 11 -7.357 0.596 -8.876 1.00 1.56 O ATOM 146 CB SER A 11 -4.788 1.762 -7.428 1.00 1.47 C ATOM 147 OG SER A 11 -4.134 0.514 -7.255 1.00 1.98 O ATOM 0 H SER A 11 -5.822 0.870 -5.144 1.00 1.24 H new ATOM 0 HA SER A 11 -6.785 2.576 -7.357 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.707 2.077 -8.468 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.291 2.522 -6.825 1.00 1.47 H new ATOM 0 HG SER A 11 -3.194 0.598 -7.517 1.00 1.98 H new ATOM 153 N ILE A 12 -6.998 -0.666 -7.041 1.00 1.28 N ATOM 154 CA ILE A 12 -7.605 -1.863 -7.618 1.00 1.31 C ATOM 155 C ILE A 12 -9.117 -1.700 -7.744 1.00 1.40 C ATOM 156 O ILE A 12 -9.712 -2.079 -8.753 1.00 1.61 O ATOM 157 CB ILE A 12 -7.307 -3.115 -6.761 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.857 -3.569 -6.961 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.277 -4.245 -7.096 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.907 -3.045 -5.903 1.00 1.25 C ATOM 0 H ILE A 12 -6.647 -0.785 -6.091 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.168 -1.996 -8.608 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.444 -2.852 -5.712 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.823 -4.658 -6.961 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.514 -3.239 -7.942 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.048 -5.115 -6.481 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.298 -3.919 -6.898 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.178 -4.509 -8.149 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.899 -3.406 -6.108 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.912 -1.955 -5.917 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.226 -3.396 -4.922 1.00 1.25 H new ATOM 172 N CYS A 13 -9.727 -1.157 -6.697 1.00 1.32 N ATOM 173 CA CYS A 13 -11.169 -0.960 -6.655 1.00 1.45 C ATOM 174 C CYS A 13 -11.554 0.524 -6.586 1.00 1.60 C ATOM 175 O CYS A 13 -12.706 0.877 -6.845 1.00 1.99 O ATOM 176 CB CYS A 13 -11.739 -1.723 -5.461 1.00 1.73 C ATOM 177 SG CYS A 13 -11.513 -0.888 -3.857 1.00 1.95 S ATOM 0 H CYS A 13 -9.239 -0.843 -5.858 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.594 -1.346 -7.582 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.804 -1.887 -5.625 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.269 -2.705 -5.415 1.00 1.73 H new ATOM 182 N MET A 14 -10.592 1.385 -6.243 1.00 1.69 N ATOM 183 CA MET A 14 -10.837 2.826 -6.147 1.00 2.17 C ATOM 184 C MET A 14 -11.875 3.145 -5.073 1.00 2.06 C ATOM 185 O MET A 14 -12.981 3.602 -5.375 1.00 2.62 O ATOM 186 CB MET A 14 -11.279 3.389 -7.504 1.00 2.86 C ATOM 187 CG MET A 14 -10.144 3.512 -8.508 1.00 3.62 C ATOM 188 SD MET A 14 -10.455 4.762 -9.769 1.00 4.59 S ATOM 189 CE MET A 14 -11.930 4.110 -10.546 1.00 5.20 C ATOM 0 H MET A 14 -9.634 1.108 -6.027 1.00 1.69 H new ATOM 0 HA MET A 14 -9.901 3.303 -5.858 1.00 2.17 H new ATOM 0 HB2 MET A 14 -12.054 2.745 -7.921 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.728 4.371 -7.352 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.223 3.758 -7.979 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.987 2.547 -8.991 1.00 3.62 H new ATOM 0 HE1 MET A 14 -12.193 4.728 -11.404 1.00 5.20 H new ATOM 0 HE2 MET A 14 -11.745 3.088 -10.878 1.00 5.20 H new ATOM 0 HE3 MET A 14 -12.751 4.116 -9.830 1.00 5.20 H new ATOM 199 N ASP A 15 -11.504 2.911 -3.816 1.00 1.75 N ATOM 200 CA ASP A 15 -12.390 3.180 -2.689 1.00 1.84 C ATOM 201 C ASP A 15 -11.588 3.447 -1.418 1.00 1.75 C ATOM 202 O ASP A 15 -10.876 2.569 -0.922 1.00 2.34 O ATOM 203 CB ASP A 15 -13.352 2.009 -2.458 1.00 2.15 C ATOM 204 CG ASP A 15 -14.581 2.088 -3.343 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.441 2.957 -3.091 1.00 3.12 O ATOM 206 OD2 ASP A 15 -14.682 1.279 -4.290 1.00 2.91 O ATOM 0 H ASP A 15 -10.593 2.535 -3.553 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.971 4.070 -2.931 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.830 1.071 -2.648 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.660 1.996 -1.413 1.00 2.15 H new ATOM 211 N GLY A 16 -11.709 4.667 -0.895 1.00 1.75 N ATOM 212 CA GLY A 16 -10.998 5.042 0.315 1.00 1.76 C ATOM 213 C GLY A 16 -11.733 4.604 1.568 1.00 1.79 C ATOM 214 O GLY A 16 -12.192 5.440 2.346 1.00 2.31 O ATOM 0 H GLY A 16 -12.291 5.405 -1.292 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -10.004 4.596 0.304 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.862 6.123 0.334 1.00 1.76 H new ATOM 218 N GLU A 17 -11.852 3.289 1.758 1.00 1.63 N ATOM 219 CA GLU A 17 -12.545 2.741 2.922 1.00 1.86 C ATOM 220 C GLU A 17 -11.961 1.389 3.328 1.00 2.02 C ATOM 221 O GLU A 17 -12.284 0.357 2.737 1.00 2.77 O ATOM 222 CB GLU A 17 -14.046 2.600 2.635 1.00 2.00 C ATOM 223 CG GLU A 17 -14.356 2.007 1.268 1.00 2.22 C ATOM 224 CD GLU A 17 -15.659 1.231 1.248 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.731 1.869 1.167 1.00 3.35 O ATOM 226 OE2 GLU A 17 -15.608 -0.015 1.318 1.00 3.24 O ATOM 0 H GLU A 17 -11.478 2.586 1.121 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.405 3.436 3.750 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.496 1.972 3.404 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.515 3.581 2.710 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.404 2.809 0.531 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -13.541 1.348 0.969 1.00 2.22 H new ATOM 233 N SER A 18 -11.097 1.403 4.342 1.00 1.91 N ATOM 234 CA SER A 18 -10.466 0.179 4.834 1.00 2.27 C ATOM 235 C SER A 18 -11.486 -0.726 5.525 1.00 2.49 C ATOM 236 O SER A 18 -12.442 -0.245 6.140 1.00 3.16 O ATOM 237 CB SER A 18 -9.323 0.521 5.797 1.00 2.71 C ATOM 238 OG SER A 18 -9.810 0.819 7.094 1.00 3.39 O ATOM 0 H SER A 18 -10.818 2.249 4.839 1.00 1.91 H new ATOM 0 HA SER A 18 -10.059 -0.360 3.978 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.628 -0.317 5.851 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.764 1.374 5.412 1.00 2.71 H new ATOM 0 HG SER A 18 -9.058 1.031 7.685 1.00 3.39 H new ATOM 244 N GLN A 19 -11.278 -2.038 5.419 1.00 2.13 N ATOM 245 CA GLN A 19 -12.179 -3.015 6.030 1.00 2.49 C ATOM 246 C GLN A 19 -11.441 -4.316 6.357 1.00 2.28 C ATOM 247 O GLN A 19 -10.356 -4.569 5.836 1.00 2.07 O ATOM 248 CB GLN A 19 -13.352 -3.304 5.089 1.00 2.82 C ATOM 249 CG GLN A 19 -14.687 -2.775 5.591 1.00 3.40 C ATOM 250 CD GLN A 19 -15.853 -3.642 5.157 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.750 -3.187 4.446 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.850 -4.899 5.586 1.00 4.46 N ATOM 0 H GLN A 19 -10.492 -2.449 4.915 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.557 -2.593 6.961 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.141 -2.864 4.114 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.431 -4.381 4.942 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.666 -2.718 6.679 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.835 -1.760 5.221 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.087 -5.236 6.174 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.611 -5.528 5.328 1.00 4.46 H new ATOM 261 N ASN A 20 -12.038 -5.141 7.219 1.00 2.65 N ATOM 262 CA ASN A 20 -11.434 -6.418 7.610 1.00 2.67 C ATOM 263 C ASN A 20 -11.192 -7.305 6.388 1.00 2.02 C ATOM 264 O ASN A 20 -10.089 -7.822 6.199 1.00 2.36 O ATOM 265 CB ASN A 20 -12.331 -7.149 8.616 1.00 3.28 C ATOM 266 CG ASN A 20 -11.561 -7.661 9.820 1.00 4.11 C ATOM 267 OD1 ASN A 20 -10.797 -8.620 9.719 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.762 -7.024 10.969 1.00 4.67 N ATOM 0 H ASN A 20 -12.938 -4.949 7.660 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.473 -6.206 8.079 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.118 -6.474 8.953 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.820 -7.987 8.119 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -11.273 -7.326 11.812 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -12.405 -6.233 11.008 1.00 4.67 H new ATOM 275 N SER A 21 -12.225 -7.470 5.560 1.00 1.75 N ATOM 276 CA SER A 21 -12.119 -8.288 4.353 1.00 1.96 C ATOM 277 C SER A 21 -11.122 -7.681 3.360 1.00 1.96 C ATOM 278 O SER A 21 -10.565 -8.391 2.524 1.00 2.67 O ATOM 279 CB SER A 21 -13.492 -8.451 3.692 1.00 2.65 C ATOM 280 OG SER A 21 -13.781 -9.819 3.454 1.00 3.14 O ATOM 0 H SER A 21 -13.143 -7.048 5.704 1.00 1.75 H new ATOM 0 HA SER A 21 -11.751 -9.271 4.647 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.261 -8.019 4.332 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.514 -7.902 2.751 1.00 2.65 H new ATOM 0 HG SER A 21 -14.663 -9.899 3.033 1.00 3.14 H new ATOM 286 N ASN A 22 -10.897 -6.367 3.461 1.00 1.45 N ATOM 287 CA ASN A 22 -9.959 -5.669 2.579 1.00 1.59 C ATOM 288 C ASN A 22 -9.427 -4.402 3.250 1.00 1.50 C ATOM 289 O ASN A 22 -10.057 -3.345 3.188 1.00 1.99 O ATOM 290 CB ASN A 22 -10.622 -5.319 1.239 1.00 2.13 C ATOM 291 CG ASN A 22 -11.991 -4.677 1.402 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.117 -3.453 1.434 1.00 3.11 O ATOM 293 ND2 ASN A 22 -13.027 -5.503 1.502 1.00 3.14 N ATOM 0 H ASN A 22 -11.353 -5.765 4.147 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.122 -6.339 2.384 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -9.973 -4.641 0.685 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.721 -6.225 0.641 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -13.970 -5.128 1.610 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -12.880 -6.512 1.471 1.00 3.14 H new ATOM 300 N VAL A 23 -8.268 -4.513 3.900 1.00 1.22 N ATOM 301 CA VAL A 23 -7.661 -3.368 4.583 1.00 1.33 C ATOM 302 C VAL A 23 -6.734 -2.603 3.643 1.00 1.18 C ATOM 303 O VAL A 23 -5.776 -3.165 3.106 1.00 1.44 O ATOM 304 CB VAL A 23 -6.866 -3.785 5.843 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.806 -4.144 6.985 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.926 -4.941 5.537 1.00 1.50 C ATOM 0 H VAL A 23 -7.733 -5.378 3.968 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.485 -2.727 4.895 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.263 -2.932 6.155 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.223 -4.434 7.859 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.425 -3.281 7.232 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.444 -4.974 6.683 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.379 -5.214 6.440 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.504 -5.797 5.189 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.220 -4.641 4.762 1.00 1.50 H new ATOM 316 N ILE A 24 -7.024 -1.317 3.448 1.00 0.95 N ATOM 317 CA ILE A 24 -6.219 -0.470 2.576 1.00 0.84 C ATOM 318 C ILE A 24 -4.892 -0.107 3.248 1.00 0.93 C ATOM 319 O ILE A 24 -4.826 0.798 4.081 1.00 1.20 O ATOM 320 CB ILE A 24 -6.987 0.810 2.161 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.182 1.605 1.130 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.314 1.674 3.373 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.028 2.149 -0.002 1.00 1.07 C ATOM 0 H ILE A 24 -7.813 -0.840 3.885 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.006 -1.038 1.670 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.930 0.506 1.706 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.682 2.434 1.631 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.402 0.965 0.716 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.853 2.565 3.050 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.934 1.107 4.068 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.390 1.969 3.869 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.395 2.702 -0.696 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.508 1.323 -0.527 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.791 2.814 0.401 1.00 1.07 H new ATOM 335 N LEU A 25 -3.839 -0.837 2.883 1.00 0.83 N ATOM 336 CA LEU A 25 -2.513 -0.609 3.452 1.00 0.96 C ATOM 337 C LEU A 25 -1.755 0.462 2.676 1.00 0.97 C ATOM 338 O LEU A 25 -2.118 0.797 1.547 1.00 0.91 O ATOM 339 CB LEU A 25 -1.701 -1.910 3.467 1.00 1.00 C ATOM 340 CG LEU A 25 -2.504 -3.176 3.775 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.620 -4.411 3.673 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.138 -3.085 5.156 1.00 2.07 C ATOM 0 H LEU A 25 -3.879 -1.590 2.197 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.650 -0.261 4.476 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.221 -2.031 2.496 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.906 -1.815 4.206 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.301 -3.263 3.036 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.210 -5.300 3.896 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.216 -4.487 2.663 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.800 -4.332 4.387 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.705 -3.994 5.357 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.357 -2.970 5.908 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.807 -2.225 5.193 1.00 2.07 H new ATOM 354 N PHE A 26 -0.699 0.993 3.291 1.00 1.12 N ATOM 355 CA PHE A 26 0.120 2.026 2.667 1.00 1.20 C ATOM 356 C PHE A 26 1.518 1.500 2.354 1.00 1.32 C ATOM 357 O PHE A 26 2.029 0.626 3.057 1.00 1.44 O ATOM 358 CB PHE A 26 0.221 3.248 3.584 1.00 1.34 C ATOM 359 CG PHE A 26 -0.915 4.223 3.430 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.233 3.791 3.466 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.662 5.574 3.250 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.274 4.686 3.329 1.00 1.65 C ATOM 363 CE2 PHE A 26 -1.701 6.474 3.112 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.006 6.031 3.150 1.00 1.79 C ATOM 0 H PHE A 26 -0.391 0.722 4.225 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.359 2.316 1.732 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.259 2.910 4.620 1.00 1.34 H new ATOM 0 HB3 PHE A 26 1.160 3.764 3.383 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.447 2.741 3.603 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.358 5.927 3.217 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.296 4.337 3.361 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.491 7.524 2.974 1.00 1.75 H new ATOM 0 HZ PHE A 26 -3.819 6.734 3.040 1.00 1.79 H new ATOM 374 N CYS A 27 2.133 2.035 1.299 1.00 1.41 N ATOM 375 CA CYS A 27 3.480 1.615 0.898 1.00 1.61 C ATOM 376 C CYS A 27 4.505 1.913 1.995 1.00 1.74 C ATOM 377 O CYS A 27 4.151 2.307 3.109 1.00 1.77 O ATOM 378 CB CYS A 27 3.896 2.355 -0.381 1.00 1.85 C ATOM 379 SG CYS A 27 3.882 1.347 -1.897 1.00 2.57 S ATOM 0 H CYS A 27 1.723 2.758 0.707 1.00 1.41 H new ATOM 0 HA CYS A 27 3.455 0.539 0.723 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.229 3.206 -0.523 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.899 2.756 -0.240 1.00 1.85 H new ATOM 384 N ASP A 28 5.781 1.744 1.657 1.00 1.97 N ATOM 385 CA ASP A 28 6.873 2.010 2.586 1.00 2.26 C ATOM 386 C ASP A 28 7.794 3.117 2.057 1.00 1.98 C ATOM 387 O ASP A 28 8.691 3.577 2.764 1.00 2.42 O ATOM 388 CB ASP A 28 7.674 0.731 2.838 1.00 2.91 C ATOM 389 CG ASP A 28 8.317 0.705 4.213 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.648 1.093 5.194 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.489 0.288 4.309 1.00 4.50 O ATOM 0 H ASP A 28 6.084 1.421 0.738 1.00 1.97 H new ATOM 0 HA ASP A 28 6.441 2.352 3.527 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.016 -0.132 2.732 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.449 0.636 2.077 1.00 2.91 H new ATOM 396 N MET A 29 7.573 3.533 0.805 1.00 1.83 N ATOM 397 CA MET A 29 8.386 4.572 0.182 1.00 2.30 C ATOM 398 C MET A 29 7.512 5.553 -0.609 1.00 2.71 C ATOM 399 O MET A 29 7.637 6.769 -0.455 1.00 3.26 O ATOM 400 CB MET A 29 9.428 3.925 -0.737 1.00 2.40 C ATOM 401 CG MET A 29 10.144 4.898 -1.660 1.00 2.84 C ATOM 402 SD MET A 29 11.700 5.497 -0.970 1.00 3.41 S ATOM 403 CE MET A 29 11.156 6.138 0.613 1.00 3.85 C ATOM 0 H MET A 29 6.835 3.162 0.206 1.00 1.83 H new ATOM 0 HA MET A 29 8.895 5.135 0.965 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.169 3.414 -0.122 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.937 3.163 -1.343 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.339 4.410 -2.615 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.491 5.747 -1.863 1.00 2.84 H new ATOM 0 HE1 MET A 29 11.905 6.827 1.003 1.00 3.85 H new ATOM 0 HE2 MET A 29 10.210 6.664 0.487 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.022 5.313 1.313 1.00 3.85 H new ATOM 413 N CYS A 30 6.636 5.011 -1.458 1.00 2.69 N ATOM 414 CA CYS A 30 5.742 5.831 -2.283 1.00 3.19 C ATOM 415 C CYS A 30 4.561 6.365 -1.476 1.00 2.97 C ATOM 416 O CYS A 30 4.042 7.446 -1.765 1.00 3.58 O ATOM 417 CB CYS A 30 5.208 5.019 -3.468 1.00 4.05 C ATOM 418 SG CYS A 30 6.337 3.720 -4.056 1.00 5.06 S ATOM 0 H CYS A 30 6.526 4.006 -1.593 1.00 2.69 H new ATOM 0 HA CYS A 30 6.328 6.676 -2.646 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.262 4.559 -3.181 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.995 5.699 -4.293 1.00 4.05 H new ATOM 423 N ASN A 31 4.126 5.585 -0.486 1.00 2.45 N ATOM 424 CA ASN A 31 2.986 5.945 0.359 1.00 2.64 C ATOM 425 C ASN A 31 1.660 5.624 -0.343 1.00 2.09 C ATOM 426 O ASN A 31 0.605 6.119 0.057 1.00 2.28 O ATOM 427 CB ASN A 31 3.039 7.426 0.757 1.00 3.36 C ATOM 428 CG ASN A 31 2.705 7.640 2.222 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.713 8.286 2.557 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.538 7.099 3.106 1.00 4.65 N ATOM 0 H ASN A 31 4.552 4.689 -0.247 1.00 2.45 H new ATOM 0 HA ASN A 31 3.046 5.347 1.268 1.00 2.64 H new ATOM 0 HB2 ASN A 31 4.035 7.820 0.552 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.340 7.991 0.141 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.366 7.212 4.105 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.349 6.571 2.785 1.00 4.65 H new ATOM 437 N LEU A 32 1.721 4.779 -1.382 1.00 1.69 N ATOM 438 CA LEU A 32 0.530 4.382 -2.124 1.00 1.44 C ATOM 439 C LEU A 32 -0.465 3.675 -1.201 1.00 1.30 C ATOM 440 O LEU A 32 -0.109 3.274 -0.093 1.00 1.46 O ATOM 441 CB LEU A 32 0.927 3.457 -3.276 1.00 1.76 C ATOM 442 CG LEU A 32 0.004 3.495 -4.496 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.808 3.748 -5.766 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.778 2.195 -4.605 1.00 2.03 C ATOM 0 H LEU A 32 2.586 4.360 -1.723 1.00 1.69 H new ATOM 0 HA LEU A 32 0.051 5.274 -2.527 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.936 3.716 -3.597 1.00 1.76 H new ATOM 0 HB3 LEU A 32 0.965 2.434 -2.902 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.704 4.314 -4.372 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.136 3.772 -6.624 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.326 4.704 -5.684 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.538 2.950 -5.899 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.431 2.235 -5.477 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.084 1.361 -4.709 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.380 2.056 -3.707 1.00 2.03 H new ATOM 456 N ALA A 33 -1.706 3.525 -1.658 1.00 1.17 N ATOM 457 CA ALA A 33 -2.733 2.866 -0.856 1.00 1.05 C ATOM 458 C ALA A 33 -3.549 1.877 -1.684 1.00 0.96 C ATOM 459 O ALA A 33 -4.140 2.245 -2.698 1.00 1.10 O ATOM 460 CB ALA A 33 -3.651 3.900 -0.221 1.00 1.13 C ATOM 0 H ALA A 33 -2.023 3.848 -2.572 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.227 2.304 -0.071 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.412 3.395 0.374 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.067 4.560 0.421 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.133 4.488 -1.002 1.00 1.13 H new ATOM 466 N VAL A 34 -3.585 0.623 -1.227 1.00 0.82 N ATOM 467 CA VAL A 34 -4.340 -0.434 -1.902 1.00 0.77 C ATOM 468 C VAL A 34 -4.670 -1.555 -0.923 1.00 0.66 C ATOM 469 O VAL A 34 -3.814 -1.970 -0.139 1.00 0.62 O ATOM 470 CB VAL A 34 -3.569 -1.050 -3.096 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.396 -0.043 -4.223 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.219 -1.591 -2.652 1.00 0.76 C ATOM 0 H VAL A 34 -3.096 0.314 -0.387 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.248 0.034 -2.281 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.164 -1.881 -3.476 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.851 -0.507 -5.045 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.375 0.282 -4.574 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.837 0.819 -3.858 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.698 -2.018 -3.509 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.623 -0.781 -2.232 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.367 -2.362 -1.896 1.00 0.76 H new ATOM 482 N HIS A 35 -5.903 -2.056 -0.974 1.00 0.69 N ATOM 483 CA HIS A 35 -6.297 -3.145 -0.085 1.00 0.66 C ATOM 484 C HIS A 35 -5.456 -4.386 -0.379 1.00 0.59 C ATOM 485 O HIS A 35 -5.328 -4.796 -1.534 1.00 0.67 O ATOM 486 CB HIS A 35 -7.782 -3.494 -0.237 1.00 0.77 C ATOM 487 CG HIS A 35 -8.716 -2.332 -0.085 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.335 -1.769 -1.172 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.120 -1.686 1.036 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.099 -0.801 -0.697 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.004 -0.713 0.639 1.00 1.49 N ATOM 0 H HIS A 35 -6.633 -1.733 -1.609 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.128 -2.811 0.939 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.938 -3.942 -1.218 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.041 -4.251 0.504 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.807 -1.896 2.048 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.721 -0.162 -1.306 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.493 -0.052 1.242 1.00 1.49 H new ATOM 499 N GLN A 36 -4.886 -4.979 0.667 1.00 0.62 N ATOM 500 CA GLN A 36 -4.059 -6.180 0.512 1.00 0.70 C ATOM 501 C GLN A 36 -4.843 -7.322 -0.145 1.00 0.75 C ATOM 502 O GLN A 36 -4.252 -8.227 -0.728 1.00 0.89 O ATOM 503 CB GLN A 36 -3.506 -6.648 1.864 1.00 0.86 C ATOM 504 CG GLN A 36 -4.486 -6.511 3.023 1.00 0.88 C ATOM 505 CD GLN A 36 -4.743 -7.821 3.745 1.00 0.98 C ATOM 506 OE1 GLN A 36 -3.881 -8.699 3.794 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.935 -7.958 4.315 1.00 0.99 N ATOM 0 H GLN A 36 -4.979 -4.652 1.629 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.227 -5.911 -0.138 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.206 -7.692 1.779 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.607 -6.076 2.094 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.098 -5.781 3.734 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.431 -6.119 2.647 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.621 -7.206 4.251 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.165 -8.816 4.817 1.00 0.99 H new ATOM 516 N GLU A 37 -6.173 -7.259 -0.071 1.00 0.74 N ATOM 517 CA GLU A 37 -7.031 -8.273 -0.679 1.00 0.87 C ATOM 518 C GLU A 37 -7.365 -7.888 -2.114 1.00 0.92 C ATOM 519 O GLU A 37 -7.725 -8.733 -2.935 1.00 1.09 O ATOM 520 CB GLU A 37 -8.309 -8.455 0.138 1.00 0.93 C ATOM 521 CG GLU A 37 -8.122 -9.337 1.366 1.00 1.48 C ATOM 522 CD GLU A 37 -8.960 -10.604 1.331 1.00 1.94 C ATOM 523 OE1 GLU A 37 -10.044 -10.592 0.708 1.00 2.59 O ATOM 524 OE2 GLU A 37 -8.532 -11.610 1.933 1.00 2.46 O ATOM 0 H GLU A 37 -6.680 -6.513 0.406 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.494 -9.222 -0.689 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.672 -7.477 0.454 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.079 -8.890 -0.499 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.070 -9.608 1.453 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.378 -8.765 2.258 1.00 1.48 H new ATOM 531 N CYS A 38 -7.232 -6.597 -2.401 1.00 0.83 N ATOM 532 CA CYS A 38 -7.498 -6.058 -3.714 1.00 0.95 C ATOM 533 C CYS A 38 -6.348 -6.387 -4.653 1.00 1.02 C ATOM 534 O CYS A 38 -6.556 -6.830 -5.782 1.00 1.19 O ATOM 535 CB CYS A 38 -7.658 -4.545 -3.608 1.00 0.94 C ATOM 536 SG CYS A 38 -9.304 -3.921 -4.076 1.00 1.48 S ATOM 0 H CYS A 38 -6.935 -5.898 -1.720 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.413 -6.499 -4.110 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.447 -4.242 -2.583 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.910 -4.069 -4.242 1.00 0.94 H new ATOM 541 N TYR A 39 -5.129 -6.161 -4.170 1.00 0.92 N ATOM 542 CA TYR A 39 -3.937 -6.428 -4.966 1.00 1.03 C ATOM 543 C TYR A 39 -3.630 -7.927 -5.043 1.00 1.18 C ATOM 544 O TYR A 39 -3.001 -8.386 -5.999 1.00 1.37 O ATOM 545 CB TYR A 39 -2.729 -5.672 -4.405 1.00 0.96 C ATOM 546 CG TYR A 39 -1.914 -4.968 -5.469 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.318 -5.680 -6.503 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.744 -3.590 -5.441 1.00 1.53 C ATOM 549 CE1 TYR A 39 -0.578 -5.039 -7.478 1.00 1.87 C ATOM 550 CE2 TYR A 39 -1.006 -2.942 -6.412 1.00 1.72 C ATOM 551 CZ TYR A 39 -0.425 -3.669 -7.430 1.00 1.59 C ATOM 552 OH TYR A 39 0.310 -3.027 -8.399 1.00 1.87 O ATOM 0 H TYR A 39 -4.942 -5.796 -3.236 1.00 0.92 H new ATOM 0 HA TYR A 39 -4.138 -6.074 -5.977 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.075 -4.938 -3.678 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.087 -6.373 -3.870 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.435 -6.753 -6.545 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.197 -3.015 -4.646 1.00 1.53 H new ATOM 0 HE1 TYR A 39 -0.121 -5.608 -8.274 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.884 -1.870 -6.374 1.00 1.72 H new ATOM 0 HH TYR A 39 0.318 -2.064 -8.219 1.00 1.87 H new ATOM 562 N GLY A 40 -4.068 -8.683 -4.036 1.00 1.18 N ATOM 563 CA GLY A 40 -3.823 -10.118 -4.018 1.00 1.43 C ATOM 564 C GLY A 40 -2.851 -10.546 -2.926 1.00 1.35 C ATOM 565 O GLY A 40 -2.478 -11.718 -2.851 1.00 1.68 O ATOM 0 H GLY A 40 -4.588 -8.328 -3.233 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.770 -10.640 -3.878 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.429 -10.425 -4.987 1.00 1.43 H new ATOM 569 N VAL A 41 -2.443 -9.601 -2.074 1.00 1.19 N ATOM 570 CA VAL A 41 -1.520 -9.893 -0.980 1.00 1.17 C ATOM 571 C VAL A 41 -2.133 -10.908 -0.013 1.00 1.34 C ATOM 572 O VAL A 41 -3.313 -10.808 0.328 1.00 1.45 O ATOM 573 CB VAL A 41 -1.145 -8.609 -0.208 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.109 -8.904 0.866 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.641 -7.534 -1.164 1.00 1.28 C ATOM 0 H VAL A 41 -2.740 -8.626 -2.123 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.616 -10.314 -1.419 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.043 -8.235 0.284 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.138 -7.984 1.395 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.513 -9.631 1.571 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.791 -9.309 0.402 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.382 -6.638 -0.600 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.241 -7.899 -1.690 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.421 -7.295 -1.887 1.00 1.28 H new ATOM 585 N PRO A 42 -1.341 -11.904 0.437 1.00 1.57 N ATOM 586 CA PRO A 42 -1.817 -12.944 1.360 1.00 1.85 C ATOM 587 C PRO A 42 -2.467 -12.360 2.619 1.00 1.54 C ATOM 588 O PRO A 42 -3.685 -12.442 2.785 1.00 1.66 O ATOM 589 CB PRO A 42 -0.544 -13.736 1.714 1.00 2.31 C ATOM 590 CG PRO A 42 0.594 -12.894 1.244 1.00 2.31 C ATOM 591 CD PRO A 42 0.072 -12.104 0.080 1.00 1.78 C ATOM 0 HA PRO A 42 -2.594 -13.559 0.907 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.481 -13.918 2.787 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.539 -14.710 1.225 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.945 -12.234 2.037 1.00 2.31 H new ATOM 0 HG3 PRO A 42 1.441 -13.513 0.947 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.599 -11.157 -0.036 1.00 1.78 H new ATOM 0 HD3 PRO A 42 0.180 -12.646 -0.859 1.00 1.78 H new ATOM 599 N TYR A 43 -1.655 -11.775 3.499 1.00 1.33 N ATOM 600 CA TYR A 43 -2.157 -11.184 4.732 1.00 1.25 C ATOM 601 C TYR A 43 -1.281 -10.012 5.168 1.00 1.39 C ATOM 602 O TYR A 43 -0.127 -9.899 4.747 1.00 1.72 O ATOM 603 CB TYR A 43 -2.213 -12.240 5.839 1.00 1.44 C ATOM 604 CG TYR A 43 -3.211 -11.918 6.927 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.538 -12.300 6.811 1.00 2.52 C ATOM 606 CD2 TYR A 43 -2.822 -11.228 8.066 1.00 2.76 C ATOM 607 CE1 TYR A 43 -5.456 -12.004 7.801 1.00 3.43 C ATOM 608 CE2 TYR A 43 -3.731 -10.927 9.062 1.00 3.65 C ATOM 609 CZ TYR A 43 -5.046 -11.316 8.926 1.00 3.86 C ATOM 610 OH TYR A 43 -5.955 -11.018 9.914 1.00 4.92 O ATOM 0 H TYR A 43 -0.645 -11.699 3.377 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.164 -10.810 4.547 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.466 -13.204 5.398 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -1.223 -12.342 6.283 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.860 -12.838 5.932 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -1.792 -10.921 8.176 1.00 2.76 H new ATOM 0 HE1 TYR A 43 -6.487 -12.309 7.695 1.00 3.43 H new ATOM 0 HE2 TYR A 43 -3.413 -10.389 9.943 1.00 3.65 H new ATOM 0 HH TYR A 43 -5.505 -10.532 10.637 1.00 4.92 H new ATOM 620 N ILE A 44 -1.834 -9.143 6.015 1.00 1.56 N ATOM 621 CA ILE A 44 -1.108 -7.976 6.515 1.00 1.89 C ATOM 622 C ILE A 44 0.153 -8.402 7.273 1.00 2.05 C ATOM 623 O ILE A 44 0.066 -8.987 8.354 1.00 2.28 O ATOM 624 CB ILE A 44 -1.986 -7.112 7.451 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.357 -6.842 6.815 1.00 2.82 C ATOM 626 CG2 ILE A 44 -1.285 -5.800 7.776 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.463 -7.730 7.344 1.00 3.46 C ATOM 0 H ILE A 44 -2.787 -9.226 6.370 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.832 -7.381 5.644 1.00 1.89 H new ATOM 0 HB ILE A 44 -2.141 -7.663 8.378 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.627 -5.800 6.986 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.280 -6.978 5.736 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.916 -5.204 8.435 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -0.336 -6.007 8.271 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -1.100 -5.248 6.854 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.400 -7.479 6.847 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.217 -8.774 7.149 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.570 -7.577 8.418 1.00 3.46 H new ATOM 639 N PRO A 45 1.348 -8.115 6.711 1.00 2.07 N ATOM 640 CA PRO A 45 2.627 -8.474 7.340 1.00 2.37 C ATOM 641 C PRO A 45 2.940 -7.620 8.571 1.00 2.75 C ATOM 642 O PRO A 45 2.209 -6.681 8.888 1.00 2.88 O ATOM 643 CB PRO A 45 3.650 -8.218 6.232 1.00 2.32 C ATOM 644 CG PRO A 45 3.023 -7.177 5.370 1.00 2.13 C ATOM 645 CD PRO A 45 1.540 -7.426 5.420 1.00 1.97 C ATOM 0 HA PRO A 45 2.624 -9.500 7.708 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.599 -7.873 6.642 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.858 -9.127 5.667 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.262 -6.177 5.732 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.394 -7.243 4.347 1.00 2.13 H new ATOM 0 HD2 PRO A 45 0.975 -6.495 5.374 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.208 -8.041 4.584 1.00 1.97 H new ATOM 653 N GLU A 46 4.032 -7.958 9.262 1.00 3.10 N ATOM 654 CA GLU A 46 4.443 -7.228 10.464 1.00 3.50 C ATOM 655 C GLU A 46 4.833 -5.787 10.135 1.00 3.03 C ATOM 656 O GLU A 46 4.329 -4.848 10.752 1.00 3.32 O ATOM 657 CB GLU A 46 5.605 -7.946 11.158 1.00 3.94 C ATOM 658 CG GLU A 46 5.467 -7.998 12.673 1.00 4.72 C ATOM 659 CD GLU A 46 6.309 -6.953 13.388 1.00 5.19 C ATOM 660 OE1 GLU A 46 6.474 -5.840 12.846 1.00 5.53 O ATOM 661 OE2 GLU A 46 6.800 -7.252 14.497 1.00 5.58 O ATOM 0 H GLU A 46 4.647 -8.732 9.010 1.00 3.10 H new ATOM 0 HA GLU A 46 3.590 -7.200 11.142 1.00 3.50 H new ATOM 0 HB2 GLU A 46 5.676 -8.963 10.772 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.537 -7.443 10.903 1.00 3.94 H new ATOM 0 HG2 GLU A 46 4.420 -7.857 12.941 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.755 -8.989 13.024 1.00 4.72 H new ATOM 668 N GLY A 47 5.730 -5.622 9.161 1.00 2.57 N ATOM 669 CA GLY A 47 6.166 -4.291 8.766 1.00 2.25 C ATOM 670 C GLY A 47 5.103 -3.545 7.977 1.00 1.99 C ATOM 671 O GLY A 47 3.912 -3.650 8.280 1.00 2.73 O ATOM 0 H GLY A 47 6.161 -6.386 8.640 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.424 -3.717 9.656 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.072 -4.372 8.165 1.00 2.25 H new ATOM 675 N GLN A 48 5.529 -2.793 6.965 1.00 1.64 N ATOM 676 CA GLN A 48 4.596 -2.035 6.134 1.00 2.18 C ATOM 677 C GLN A 48 4.334 -2.763 4.809 1.00 1.91 C ATOM 678 O GLN A 48 4.490 -3.984 4.726 1.00 1.93 O ATOM 679 CB GLN A 48 5.152 -0.627 5.879 1.00 2.91 C ATOM 680 CG GLN A 48 4.123 0.481 6.063 1.00 3.68 C ATOM 681 CD GLN A 48 4.689 1.692 6.781 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.674 2.804 6.253 1.00 5.09 O ATOM 683 NE2 GLN A 48 5.192 1.485 7.994 1.00 5.34 N ATOM 0 H GLN A 48 6.509 -2.692 6.701 1.00 1.64 H new ATOM 0 HA GLN A 48 3.646 -1.948 6.662 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.989 -0.449 6.554 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.546 -0.580 4.864 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.745 0.786 5.087 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.274 0.093 6.627 1.00 3.68 H new ATOM 0 HE21 GLN A 48 5.185 0.547 8.396 1.00 5.34 H new ATOM 0 HE22 GLN A 48 5.585 2.264 8.523 1.00 5.34 H new ATOM 692 N TRP A 49 3.937 -2.014 3.777 1.00 2.10 N ATOM 693 CA TRP A 49 3.659 -2.592 2.471 1.00 1.86 C ATOM 694 C TRP A 49 4.648 -2.087 1.425 1.00 1.50 C ATOM 695 O TRP A 49 5.123 -0.954 1.505 1.00 1.57 O ATOM 696 CB TRP A 49 2.234 -2.252 2.028 1.00 2.07 C ATOM 697 CG TRP A 49 1.817 -2.994 0.799 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.648 -4.337 0.687 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.537 -2.440 -0.493 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.274 -4.663 -0.594 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.197 -3.515 -1.338 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.534 -1.145 -1.018 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.863 -3.332 -2.676 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.202 -0.965 -2.347 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.869 -2.053 -3.163 1.00 1.26 C ATOM 0 H TRP A 49 3.802 -1.004 3.827 1.00 2.10 H new ATOM 0 HA TRP A 49 3.763 -3.673 2.559 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.542 -2.482 2.838 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.162 -1.180 1.842 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.788 -5.046 1.489 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.085 -5.605 -0.935 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.787 -0.299 -0.396 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.608 -4.170 -3.308 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.199 0.031 -2.763 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.612 -1.879 -4.197 1.00 1.26 H new ATOM 716 N LEU A 50 4.940 -2.930 0.437 1.00 1.29 N ATOM 717 CA LEU A 50 5.858 -2.566 -0.636 1.00 1.10 C ATOM 718 C LEU A 50 5.232 -2.878 -1.992 1.00 1.01 C ATOM 719 O LEU A 50 5.112 -4.045 -2.371 1.00 1.05 O ATOM 720 CB LEU A 50 7.190 -3.314 -0.499 1.00 1.13 C ATOM 721 CG LEU A 50 8.142 -2.780 0.578 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.412 -1.297 0.370 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.580 -3.035 1.970 1.00 2.25 C ATOM 0 H LEU A 50 4.553 -3.870 0.359 1.00 1.29 H new ATOM 0 HA LEU A 50 6.053 -1.496 -0.564 1.00 1.10 H new ATOM 0 HB2 LEU A 50 6.978 -4.361 -0.284 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.704 -3.284 -1.460 1.00 1.13 H new ATOM 0 HG LEU A 50 9.088 -3.314 0.491 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.090 -0.938 1.145 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.866 -1.144 -0.609 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.474 -0.745 0.425 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.272 -2.648 2.718 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.618 -2.533 2.071 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.448 -4.107 2.118 1.00 2.25 H new ATOM 735 N CYS A 51 4.841 -1.833 -2.721 1.00 1.04 N ATOM 736 CA CYS A 51 4.238 -2.001 -4.041 1.00 1.10 C ATOM 737 C CYS A 51 5.184 -2.780 -4.964 1.00 1.15 C ATOM 738 O CYS A 51 6.352 -2.995 -4.628 1.00 1.15 O ATOM 739 CB CYS A 51 3.884 -0.631 -4.644 1.00 1.28 C ATOM 740 SG CYS A 51 5.327 0.402 -5.061 1.00 2.02 S ATOM 0 H CYS A 51 4.931 -0.863 -2.419 1.00 1.04 H new ATOM 0 HA CYS A 51 3.317 -2.575 -3.937 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.291 -0.786 -5.545 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.255 -0.088 -3.938 1.00 1.28 H new ATOM 745 N ARG A 52 4.680 -3.213 -6.120 1.00 1.26 N ATOM 746 CA ARG A 52 5.494 -3.979 -7.070 1.00 1.42 C ATOM 747 C ARG A 52 6.748 -3.209 -7.496 1.00 1.50 C ATOM 748 O ARG A 52 7.770 -3.813 -7.822 1.00 1.61 O ATOM 749 CB ARG A 52 4.670 -4.357 -8.304 1.00 1.61 C ATOM 750 CG ARG A 52 3.968 -5.699 -8.174 1.00 1.88 C ATOM 751 CD ARG A 52 2.571 -5.545 -7.593 1.00 2.15 C ATOM 752 NE ARG A 52 2.180 -6.692 -6.775 1.00 2.66 N ATOM 753 CZ ARG A 52 1.706 -7.841 -7.272 1.00 3.21 C ATOM 754 NH1 ARG A 52 1.590 -8.013 -8.586 1.00 3.46 N ATOM 755 NH2 ARG A 52 1.353 -8.822 -6.447 1.00 4.03 N ATOM 0 H ARG A 52 3.719 -3.049 -6.422 1.00 1.26 H new ATOM 0 HA ARG A 52 5.815 -4.888 -6.560 1.00 1.42 H new ATOM 0 HB2 ARG A 52 3.925 -3.582 -8.486 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.324 -4.381 -9.175 1.00 1.61 H new ATOM 0 HG2 ARG A 52 3.905 -6.174 -9.153 1.00 1.88 H new ATOM 0 HG3 ARG A 52 4.557 -6.358 -7.537 1.00 1.88 H new ATOM 0 HD2 ARG A 52 2.529 -4.639 -6.988 1.00 2.15 H new ATOM 0 HD3 ARG A 52 1.854 -5.419 -8.405 1.00 2.15 H new ATOM 0 HE ARG A 52 2.274 -6.612 -5.763 1.00 2.66 H new ATOM 0 HH11 ARG A 52 1.863 -7.266 -9.224 1.00 3.46 H new ATOM 0 HH12 ARG A 52 1.228 -8.892 -8.955 1.00 3.46 H new ATOM 0 HH21 ARG A 52 1.444 -8.698 -5.439 1.00 4.03 H new ATOM 0 HH22 ARG A 52 0.991 -9.699 -6.822 1.00 4.03 H new ATOM 769 N HIS A 53 6.675 -1.880 -7.465 1.00 1.54 N ATOM 770 CA HIS A 53 7.812 -1.032 -7.822 1.00 1.68 C ATOM 771 C HIS A 53 8.701 -0.822 -6.603 1.00 1.52 C ATOM 772 O HIS A 53 9.894 -0.546 -6.720 1.00 1.58 O ATOM 773 CB HIS A 53 7.324 0.317 -8.354 1.00 1.89 C ATOM 774 CG HIS A 53 8.289 0.989 -9.285 1.00 2.25 C ATOM 775 ND1 HIS A 53 9.110 0.300 -10.154 1.00 2.70 N ATOM 776 CD2 HIS A 53 8.555 2.303 -9.483 1.00 2.82 C ATOM 777 CE1 HIS A 53 9.838 1.160 -10.844 1.00 3.10 C ATOM 778 NE2 HIS A 53 9.520 2.380 -10.458 1.00 3.17 N ATOM 0 H HIS A 53 5.837 -1.365 -7.195 1.00 1.54 H new ATOM 0 HA HIS A 53 8.388 -1.526 -8.605 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.376 0.171 -8.872 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.127 0.979 -7.511 1.00 1.89 H new ATOM 0 HD2 HIS A 53 8.094 3.134 -8.970 1.00 2.82 H new ATOM 0 HE1 HIS A 53 10.570 0.907 -11.597 1.00 3.10 H new ATOM 0 HE2 HIS A 53 9.925 3.242 -10.824 1.00 3.17 H new ATOM 787 N CYS A 54 8.087 -0.962 -5.433 1.00 1.39 N ATOM 788 CA CYS A 54 8.758 -0.801 -4.162 1.00 1.32 C ATOM 789 C CYS A 54 9.701 -1.971 -3.906 1.00 1.19 C ATOM 790 O CYS A 54 10.905 -1.786 -3.717 1.00 1.24 O ATOM 791 CB CYS A 54 7.698 -0.727 -3.070 1.00 1.39 C ATOM 792 SG CYS A 54 7.664 0.833 -2.139 1.00 1.89 S ATOM 0 H CYS A 54 7.097 -1.193 -5.347 1.00 1.39 H new ATOM 0 HA CYS A 54 9.353 0.112 -4.168 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.719 -0.884 -3.523 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.860 -1.547 -2.370 1.00 1.39 H new ATOM 797 N LEU A 55 9.144 -3.183 -3.912 1.00 1.11 N ATOM 798 CA LEU A 55 9.931 -4.392 -3.687 1.00 1.12 C ATOM 799 C LEU A 55 10.937 -4.609 -4.817 1.00 1.27 C ATOM 800 O LEU A 55 12.052 -5.079 -4.580 1.00 1.39 O ATOM 801 CB LEU A 55 9.013 -5.613 -3.540 1.00 1.16 C ATOM 802 CG LEU A 55 8.407 -6.146 -4.843 1.00 1.27 C ATOM 803 CD1 LEU A 55 9.302 -7.218 -5.448 1.00 1.51 C ATOM 804 CD2 LEU A 55 7.007 -6.692 -4.594 1.00 1.29 C ATOM 0 H LEU A 55 8.151 -3.351 -4.070 1.00 1.11 H new ATOM 0 HA LEU A 55 10.488 -4.265 -2.759 1.00 1.12 H new ATOM 0 HB2 LEU A 55 9.579 -6.416 -3.068 1.00 1.16 H new ATOM 0 HB3 LEU A 55 8.200 -5.355 -2.861 1.00 1.16 H new ATOM 0 HG LEU A 55 8.333 -5.322 -5.553 1.00 1.27 H new ATOM 0 HD11 LEU A 55 8.856 -7.585 -6.372 1.00 1.51 H new ATOM 0 HD12 LEU A 55 10.283 -6.795 -5.662 1.00 1.51 H new ATOM 0 HD13 LEU A 55 9.408 -8.043 -4.744 1.00 1.51 H new ATOM 0 HD21 LEU A 55 6.591 -7.066 -5.529 1.00 1.29 H new ATOM 0 HD22 LEU A 55 7.057 -7.504 -3.868 1.00 1.29 H new ATOM 0 HD23 LEU A 55 6.370 -5.897 -4.206 1.00 1.29 H new ATOM 816 N GLN A 56 10.545 -4.257 -6.045 1.00 1.35 N ATOM 817 CA GLN A 56 11.429 -4.409 -7.198 1.00 1.57 C ATOM 818 C GLN A 56 12.549 -3.370 -7.171 1.00 1.62 C ATOM 819 O GLN A 56 13.639 -3.613 -7.689 1.00 1.77 O ATOM 820 CB GLN A 56 10.640 -4.297 -8.507 1.00 1.75 C ATOM 821 CG GLN A 56 9.872 -5.558 -8.862 1.00 1.99 C ATOM 822 CD GLN A 56 10.490 -6.308 -10.026 1.00 2.23 C ATOM 823 OE1 GLN A 56 10.455 -5.846 -11.167 1.00 2.65 O ATOM 824 NE2 GLN A 56 11.067 -7.472 -9.743 1.00 2.75 N ATOM 0 H GLN A 56 9.628 -3.868 -6.263 1.00 1.35 H new ATOM 0 HA GLN A 56 11.877 -5.401 -7.143 1.00 1.57 H new ATOM 0 HB2 GLN A 56 9.940 -3.465 -8.430 1.00 1.75 H new ATOM 0 HB3 GLN A 56 11.329 -4.060 -9.318 1.00 1.75 H new ATOM 0 HG2 GLN A 56 9.834 -6.213 -7.992 1.00 1.99 H new ATOM 0 HG3 GLN A 56 8.843 -5.295 -9.109 1.00 1.99 H new ATOM 0 HE21 GLN A 56 11.073 -7.818 -8.784 1.00 2.75 H new ATOM 0 HE22 GLN A 56 11.503 -8.019 -10.485 1.00 2.75 H new ATOM 833 N SER A 57 12.278 -2.209 -6.564 1.00 1.55 N ATOM 834 CA SER A 57 13.273 -1.141 -6.471 1.00 1.67 C ATOM 835 C SER A 57 14.442 -1.564 -5.586 1.00 1.67 C ATOM 836 O SER A 57 15.598 -1.523 -6.011 1.00 1.86 O ATOM 837 CB SER A 57 12.640 0.140 -5.922 1.00 1.73 C ATOM 838 OG SER A 57 13.618 1.140 -5.700 1.00 2.27 O ATOM 0 H SER A 57 11.381 -1.988 -6.132 1.00 1.55 H new ATOM 0 HA SER A 57 13.649 -0.945 -7.475 1.00 1.67 H new ATOM 0 HB2 SER A 57 11.892 0.509 -6.624 1.00 1.73 H new ATOM 0 HB3 SER A 57 12.121 -0.079 -4.989 1.00 1.73 H new ATOM 0 HG SER A 57 13.187 1.948 -5.351 1.00 2.27 H new ATOM 844 N ARG A 58 14.138 -1.971 -4.353 1.00 1.56 N ATOM 845 CA ARG A 58 15.173 -2.403 -3.412 1.00 1.72 C ATOM 846 C ARG A 58 15.926 -3.623 -3.944 1.00 1.65 C ATOM 847 O ARG A 58 17.117 -3.787 -3.678 1.00 2.21 O ATOM 848 CB ARG A 58 14.569 -2.716 -2.037 1.00 2.06 C ATOM 849 CG ARG A 58 13.405 -3.696 -2.071 1.00 2.67 C ATOM 850 CD ARG A 58 13.856 -5.111 -1.745 1.00 3.34 C ATOM 851 NE ARG A 58 12.918 -5.797 -0.857 1.00 4.06 N ATOM 852 CZ ARG A 58 13.215 -6.903 -0.170 1.00 4.74 C ATOM 853 NH1 ARG A 58 14.418 -7.461 -0.271 1.00 4.89 N ATOM 854 NH2 ARG A 58 12.300 -7.455 0.620 1.00 5.64 N ATOM 0 H ARG A 58 13.188 -2.011 -3.983 1.00 1.56 H new ATOM 0 HA ARG A 58 15.880 -1.581 -3.302 1.00 1.72 H new ATOM 0 HB2 ARG A 58 15.350 -3.121 -1.394 1.00 2.06 H new ATOM 0 HB3 ARG A 58 14.231 -1.785 -1.581 1.00 2.06 H new ATOM 0 HG2 ARG A 58 12.643 -3.382 -1.357 1.00 2.67 H new ATOM 0 HG3 ARG A 58 12.943 -3.679 -3.058 1.00 2.67 H new ATOM 0 HD2 ARG A 58 13.961 -5.679 -2.669 1.00 3.34 H new ATOM 0 HD3 ARG A 58 14.840 -5.079 -1.277 1.00 3.34 H new ATOM 0 HE ARG A 58 11.981 -5.407 -0.756 1.00 4.06 H new ATOM 0 HH11 ARG A 58 15.124 -7.044 -0.878 1.00 4.89 H new ATOM 0 HH12 ARG A 58 14.634 -8.306 0.258 1.00 4.89 H new ATOM 0 HH21 ARG A 58 11.374 -7.034 0.700 1.00 5.64 H new ATOM 0 HH22 ARG A 58 12.523 -8.300 1.146 1.00 5.64 H new ATOM 868 N ALA A 59 15.228 -4.471 -4.705 1.00 1.80 N ATOM 869 CA ALA A 59 15.838 -5.669 -5.280 1.00 2.05 C ATOM 870 C ALA A 59 16.294 -5.435 -6.726 1.00 2.29 C ATOM 871 O ALA A 59 16.584 -6.389 -7.451 1.00 2.79 O ATOM 872 CB ALA A 59 14.861 -6.836 -5.214 1.00 2.41 C ATOM 0 H ALA A 59 14.242 -4.349 -4.936 1.00 1.80 H new ATOM 0 HA ALA A 59 16.724 -5.908 -4.691 1.00 2.05 H new ATOM 0 HB1 ALA A 59 15.325 -7.723 -5.645 1.00 2.41 H new ATOM 0 HB2 ALA A 59 14.598 -7.032 -4.175 1.00 2.41 H new ATOM 0 HB3 ALA A 59 13.960 -6.589 -5.776 1.00 2.41 H new ATOM 878 N ARG A 60 16.364 -4.166 -7.141 1.00 2.62 N ATOM 879 CA ARG A 60 16.789 -3.827 -8.497 1.00 3.23 C ATOM 880 C ARG A 60 18.313 -3.860 -8.630 1.00 3.45 C ATOM 881 O ARG A 60 18.843 -4.502 -9.537 1.00 3.81 O ATOM 882 CB ARG A 60 16.255 -2.450 -8.907 1.00 3.95 C ATOM 883 CG ARG A 60 15.723 -2.409 -10.330 1.00 4.72 C ATOM 884 CD ARG A 60 16.417 -1.340 -11.163 1.00 5.53 C ATOM 885 NE ARG A 60 17.876 -1.425 -11.069 1.00 6.27 N ATOM 886 CZ ARG A 60 18.713 -0.581 -11.675 1.00 6.96 C ATOM 887 NH1 ARG A 60 18.248 0.393 -12.451 1.00 7.06 N ATOM 888 NH2 ARG A 60 20.025 -0.716 -11.510 1.00 7.83 N ATOM 0 H ARG A 60 16.132 -3.362 -6.558 1.00 2.62 H new ATOM 0 HA ARG A 60 16.373 -4.580 -9.167 1.00 3.23 H new ATOM 0 HB2 ARG A 60 15.460 -2.158 -8.221 1.00 3.95 H new ATOM 0 HB3 ARG A 60 17.052 -1.714 -8.803 1.00 3.95 H new ATOM 0 HG2 ARG A 60 15.864 -3.383 -10.799 1.00 4.72 H new ATOM 0 HG3 ARG A 60 14.650 -2.216 -10.312 1.00 4.72 H new ATOM 0 HD2 ARG A 60 16.115 -1.442 -12.205 1.00 5.53 H new ATOM 0 HD3 ARG A 60 16.090 -0.354 -10.831 1.00 5.53 H new ATOM 0 HE ARG A 60 18.277 -2.175 -10.506 1.00 6.27 H new ATOM 0 HH11 ARG A 60 17.243 0.500 -12.588 1.00 7.06 H new ATOM 0 HH12 ARG A 60 18.896 1.033 -12.910 1.00 7.06 H new ATOM 0 HH21 ARG A 60 20.391 -1.464 -10.921 1.00 7.83 H new ATOM 0 HH22 ARG A 60 20.666 -0.072 -11.973 1.00 7.83 H new ATOM 902 N PRO A 61 19.046 -3.162 -7.733 1.00 3.90 N ATOM 903 CA PRO A 61 20.515 -3.123 -7.773 1.00 4.66 C ATOM 904 C PRO A 61 21.142 -4.516 -7.756 1.00 4.81 C ATOM 905 O PRO A 61 22.080 -4.790 -8.506 1.00 5.05 O ATOM 906 CB PRO A 61 20.892 -2.356 -6.502 1.00 5.46 C ATOM 907 CG PRO A 61 19.690 -1.542 -6.174 1.00 5.22 C ATOM 908 CD PRO A 61 18.508 -2.357 -6.618 1.00 4.30 C ATOM 0 HA PRO A 61 20.877 -2.660 -8.691 1.00 4.66 H new ATOM 0 HB2 PRO A 61 21.141 -3.038 -5.689 1.00 5.46 H new ATOM 0 HB3 PRO A 61 21.764 -1.724 -6.667 1.00 5.46 H new ATOM 0 HG2 PRO A 61 19.640 -1.331 -5.106 1.00 5.22 H new ATOM 0 HG3 PRO A 61 19.717 -0.581 -6.687 1.00 5.22 H new ATOM 0 HD2 PRO A 61 18.130 -2.987 -5.813 1.00 4.30 H new ATOM 0 HD3 PRO A 61 17.682 -1.724 -6.942 1.00 4.30 H new ATOM 916 N ALA A 62 20.615 -5.394 -6.900 1.00 5.17 N ATOM 917 CA ALA A 62 21.120 -6.760 -6.786 1.00 5.79 C ATOM 918 C ALA A 62 20.588 -7.638 -7.914 1.00 6.46 C ATOM 919 O ALA A 62 19.403 -7.594 -8.246 1.00 2.51 O ATOM 920 CB ALA A 62 20.749 -7.354 -5.432 1.00 6.16 C ATOM 0 H ALA A 62 19.837 -5.181 -6.275 1.00 5.17 H new ATOM 0 HA ALA A 62 22.206 -6.725 -6.868 1.00 5.79 H new ATOM 0 HB1 ALA A 62 21.133 -8.372 -5.364 1.00 6.16 H new ATOM 0 HB2 ALA A 62 21.184 -6.748 -4.637 1.00 6.16 H new ATOM 0 HB3 ALA A 62 19.664 -7.367 -5.325 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.786 1.659 -3.190 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.542 -1.820 -3.158 1.00 1.00 ZN