USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 427 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 15 CYS SG : rot 148:sc= -2.21 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -5.47! C(o=-12!,f=-13!) USER MOD Set 1.3: A 34 CYS SG : rot 80:sc= -0.178 USER MOD Set 1.4: A 37 CYS SG : rot -39:sc= -3.66! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.7 USER MOD Single : A 5 SER OG : rot 56:sc= 0.0286 USER MOD Single : A 14 THR OG1 : rot 180:sc= -1.33 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 27 TYR OH : rot 180:sc= 0.365 USER MOD Single : A 32 MET CE :methyl 142:sc= -0.168 (180deg=-1.28) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0225 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.252 K(o=-0.25,f=-2.4!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -29.049 7.633 -7.452 1.00 0.00 N ATOM 2 CA ALA A 2 -27.717 8.055 -7.955 1.00 0.00 C ATOM 3 C ALA A 2 -26.800 6.852 -8.155 1.00 0.00 C ATOM 4 O ALA A 2 -27.022 5.786 -7.579 1.00 0.00 O ATOM 5 CB ALA A 2 -27.081 9.048 -6.994 1.00 0.00 C ATOM 0 HA ALA A 2 -27.858 8.539 -8.922 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -26.105 9.349 -7.375 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -27.721 9.926 -6.901 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -26.961 8.582 -6.016 1.00 0.00 H new ATOM 10 N SER A 3 -25.769 7.030 -8.975 1.00 0.00 N ATOM 11 CA SER A 3 -24.817 5.960 -9.251 1.00 0.00 C ATOM 12 C SER A 3 -23.414 6.354 -8.801 1.00 0.00 C ATOM 13 O SER A 3 -22.678 7.011 -9.537 1.00 0.00 O ATOM 14 CB SER A 3 -24.812 5.627 -10.743 1.00 0.00 C ATOM 15 OG SER A 3 -26.040 5.986 -11.352 1.00 0.00 O ATOM 0 H SER A 3 -25.572 7.905 -9.460 1.00 0.00 H new ATOM 0 HA SER A 3 -25.125 5.078 -8.690 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.993 6.153 -11.233 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.633 4.560 -10.880 1.00 0.00 H new ATOM 0 HG SER A 3 -26.009 5.764 -12.306 1.00 0.00 H new ATOM 21 N THR A 4 -23.050 5.950 -7.589 1.00 0.00 N ATOM 22 CA THR A 4 -21.735 6.264 -7.043 1.00 0.00 C ATOM 23 C THR A 4 -21.371 5.308 -5.910 1.00 0.00 C ATOM 24 O THR A 4 -21.385 5.683 -4.737 1.00 0.00 O ATOM 25 CB THR A 4 -21.700 7.708 -6.541 1.00 0.00 C ATOM 26 OG1 THR A 4 -22.624 8.509 -7.256 1.00 0.00 O ATOM 27 CG2 THR A 4 -20.338 8.353 -6.667 1.00 0.00 C ATOM 0 H THR A 4 -23.646 5.405 -6.966 1.00 0.00 H new ATOM 0 HA THR A 4 -21.001 6.146 -7.840 1.00 0.00 H new ATOM 0 HB THR A 4 -21.960 7.653 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 4 -22.588 9.429 -6.920 1.00 0.00 H new ATOM 0 HG21 THR A 4 -20.384 9.376 -6.293 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.612 7.786 -6.085 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.035 8.363 -7.714 1.00 0.00 H new ATOM 35 N SER A 5 -21.042 4.070 -6.269 1.00 0.00 N ATOM 36 CA SER A 5 -20.673 3.062 -5.283 1.00 0.00 C ATOM 37 C SER A 5 -20.095 1.823 -5.964 1.00 0.00 C ATOM 38 O SER A 5 -18.879 1.648 -6.025 1.00 0.00 O ATOM 39 CB SER A 5 -21.888 2.680 -4.432 1.00 0.00 C ATOM 40 OG SER A 5 -21.731 3.118 -3.094 1.00 0.00 O ATOM 0 H SER A 5 -21.024 3.742 -7.235 1.00 0.00 H new ATOM 0 HA SER A 5 -19.907 3.485 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.788 3.121 -4.859 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.023 1.599 -4.450 1.00 0.00 H new ATOM 0 HG SER A 5 -21.561 4.083 -3.084 1.00 0.00 H new ATOM 46 N ARG A 6 -20.976 0.967 -6.475 1.00 0.00 N ATOM 47 CA ARG A 6 -20.554 -0.255 -7.153 1.00 0.00 C ATOM 48 C ARG A 6 -19.621 -1.079 -6.269 1.00 0.00 C ATOM 49 O ARG A 6 -19.412 -0.755 -5.099 1.00 0.00 O ATOM 50 CB ARG A 6 -19.860 0.082 -8.474 1.00 0.00 C ATOM 51 CG ARG A 6 -20.743 -0.119 -9.693 1.00 0.00 C ATOM 52 CD ARG A 6 -19.926 -0.160 -10.974 1.00 0.00 C ATOM 53 NE ARG A 6 -20.678 -0.744 -12.084 1.00 0.00 N ATOM 54 CZ ARG A 6 -21.588 -0.081 -12.792 1.00 0.00 C ATOM 55 NH1 ARG A 6 -21.868 1.185 -12.506 1.00 0.00 N ATOM 56 NH2 ARG A 6 -22.223 -0.686 -13.787 1.00 0.00 N ATOM 0 H ARG A 6 -21.987 1.097 -6.432 1.00 0.00 H new ATOM 0 HA ARG A 6 -21.444 -0.849 -7.360 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -19.526 1.119 -8.445 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -18.969 -0.538 -8.575 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -21.303 -1.048 -9.588 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -21.473 0.689 -9.752 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -19.615 0.851 -11.238 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -19.018 -0.739 -10.807 1.00 0.00 H new ATOM 0 HE ARG A 6 -20.494 -1.717 -12.330 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -21.384 1.654 -11.740 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -22.567 1.689 -13.052 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -22.013 -1.659 -14.009 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -22.921 -0.178 -14.330 1.00 0.00 H new ATOM 70 N LEU A 7 -19.064 -2.144 -6.834 1.00 0.00 N ATOM 71 CA LEU A 7 -18.155 -3.013 -6.099 1.00 0.00 C ATOM 72 C LEU A 7 -16.705 -2.729 -6.480 1.00 0.00 C ATOM 73 O LEU A 7 -16.428 -1.854 -7.300 1.00 0.00 O ATOM 74 CB LEU A 7 -18.492 -4.482 -6.362 1.00 0.00 C ATOM 75 CG LEU A 7 -19.352 -5.148 -5.287 1.00 0.00 C ATOM 76 CD1 LEU A 7 -20.185 -6.270 -5.889 1.00 0.00 C ATOM 77 CD2 LEU A 7 -18.478 -5.677 -4.161 1.00 0.00 C ATOM 0 H LEU A 7 -19.227 -2.426 -7.801 1.00 0.00 H new ATOM 0 HA LEU A 7 -18.277 -2.809 -5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -19.010 -4.555 -7.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -17.562 -5.041 -6.460 1.00 0.00 H new ATOM 0 HG LEU A 7 -20.030 -4.401 -4.875 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -20.790 -6.732 -5.109 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -20.837 -5.864 -6.662 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -19.525 -7.018 -6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -19.105 -6.148 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -17.777 -6.410 -4.559 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -17.925 -4.852 -3.712 1.00 0.00 H new ATOM 89 N ASP A 8 -15.782 -3.471 -5.877 1.00 0.00 N ATOM 90 CA ASP A 8 -14.361 -3.297 -6.151 1.00 0.00 C ATOM 91 C ASP A 8 -13.860 -4.345 -7.139 1.00 0.00 C ATOM 92 O ASP A 8 -13.511 -5.460 -6.753 1.00 0.00 O ATOM 93 CB ASP A 8 -13.557 -3.380 -4.853 1.00 0.00 C ATOM 94 CG ASP A 8 -12.187 -2.743 -4.981 1.00 0.00 C ATOM 95 OD1 ASP A 8 -11.404 -3.188 -5.846 1.00 0.00 O ATOM 96 OD2 ASP A 8 -11.896 -1.800 -4.216 1.00 0.00 O ATOM 0 H ASP A 8 -15.993 -4.199 -5.195 1.00 0.00 H new ATOM 0 HA ASP A 8 -14.223 -2.312 -6.596 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -14.111 -2.887 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -13.443 -4.425 -4.565 1.00 0.00 H new ATOM 101 N ALA A 9 -13.822 -3.978 -8.417 1.00 0.00 N ATOM 102 CA ALA A 9 -13.359 -4.887 -9.459 1.00 0.00 C ATOM 103 C ALA A 9 -12.536 -4.153 -10.515 1.00 0.00 C ATOM 104 O ALA A 9 -12.293 -4.682 -11.601 1.00 0.00 O ATOM 105 CB ALA A 9 -14.544 -5.589 -10.108 1.00 0.00 C ATOM 0 H ALA A 9 -14.106 -3.058 -8.755 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.714 -5.632 -8.992 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.186 -6.265 -10.884 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.087 -6.158 -9.354 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.208 -4.847 -10.551 1.00 0.00 H new ATOM 111 N LEU A 10 -12.107 -2.934 -10.197 1.00 0.00 N ATOM 112 CA LEU A 10 -11.312 -2.138 -11.129 1.00 0.00 C ATOM 113 C LEU A 10 -9.819 -2.229 -10.810 1.00 0.00 C ATOM 114 O LEU A 10 -9.009 -2.505 -11.695 1.00 0.00 O ATOM 115 CB LEU A 10 -11.762 -0.672 -11.113 1.00 0.00 C ATOM 116 CG LEU A 10 -13.235 -0.441 -10.768 1.00 0.00 C ATOM 117 CD1 LEU A 10 -13.468 1.005 -10.360 1.00 0.00 C ATOM 118 CD2 LEU A 10 -14.122 -0.814 -11.946 1.00 0.00 C ATOM 0 H LEU A 10 -12.295 -2.477 -9.305 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.473 -2.547 -12.126 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -11.149 -0.129 -10.394 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.564 -0.238 -12.093 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.496 -1.081 -9.925 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.521 1.150 -10.119 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -12.860 1.239 -9.486 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.190 1.664 -11.182 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.166 -0.644 -11.684 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.860 -0.200 -12.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.977 -1.866 -12.192 1.00 0.00 H new ATOM 130 N PRO A 11 -9.427 -1.993 -9.543 1.00 0.00 N ATOM 131 CA PRO A 11 -8.031 -2.048 -9.134 1.00 0.00 C ATOM 132 C PRO A 11 -7.580 -3.459 -8.751 1.00 0.00 C ATOM 133 O PRO A 11 -7.037 -4.188 -9.582 1.00 0.00 O ATOM 134 CB PRO A 11 -7.986 -1.103 -7.932 1.00 0.00 C ATOM 135 CG PRO A 11 -9.372 -1.096 -7.365 1.00 0.00 C ATOM 136 CD PRO A 11 -10.307 -1.652 -8.415 1.00 0.00 C ATOM 0 HA PRO A 11 -7.354 -1.764 -9.939 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.263 -1.446 -7.192 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.682 -0.101 -8.234 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.416 -1.698 -6.458 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.666 -0.083 -7.090 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.841 -2.529 -8.048 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.060 -0.919 -8.705 1.00 0.00 H new ATOM 144 N ARG A 12 -7.803 -3.846 -7.494 1.00 0.00 N ATOM 145 CA ARG A 12 -7.412 -5.171 -7.020 1.00 0.00 C ATOM 146 C ARG A 12 -7.782 -5.356 -5.552 1.00 0.00 C ATOM 147 O ARG A 12 -7.501 -4.496 -4.718 1.00 0.00 O ATOM 148 CB ARG A 12 -5.905 -5.379 -7.209 1.00 0.00 C ATOM 149 CG ARG A 12 -5.393 -6.701 -6.655 1.00 0.00 C ATOM 150 CD ARG A 12 -6.043 -7.887 -7.348 1.00 0.00 C ATOM 151 NE ARG A 12 -5.448 -8.150 -8.657 1.00 0.00 N ATOM 152 CZ ARG A 12 -5.919 -9.046 -9.520 1.00 0.00 C ATOM 153 NH1 ARG A 12 -6.985 -9.775 -9.214 1.00 0.00 N ATOM 154 NH2 ARG A 12 -5.322 -9.216 -10.691 1.00 0.00 N ATOM 0 H ARG A 12 -8.251 -3.261 -6.789 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.952 -5.913 -7.608 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.671 -5.326 -8.272 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.371 -4.562 -6.724 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.311 -6.754 -6.780 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.593 -6.750 -5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.944 -8.773 -6.720 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.110 -7.698 -7.466 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.622 -7.614 -8.925 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.447 -9.650 -8.313 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.342 -10.461 -9.879 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.501 -8.660 -10.931 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.683 -9.903 -11.353 1.00 0.00 H new ATOM 168 N VAL A 13 -8.412 -6.486 -5.243 1.00 0.00 N ATOM 169 CA VAL A 13 -8.817 -6.785 -3.874 1.00 0.00 C ATOM 170 C VAL A 13 -8.344 -8.171 -3.452 1.00 0.00 C ATOM 171 O VAL A 13 -8.890 -9.185 -3.888 1.00 0.00 O ATOM 172 CB VAL A 13 -10.345 -6.704 -3.706 1.00 0.00 C ATOM 173 CG1 VAL A 13 -10.734 -6.884 -2.246 1.00 0.00 C ATOM 174 CG2 VAL A 13 -10.875 -5.384 -4.247 1.00 0.00 C ATOM 0 H VAL A 13 -8.653 -7.208 -5.922 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.351 -6.034 -3.237 1.00 0.00 H new ATOM 0 HB VAL A 13 -10.796 -7.513 -4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.818 -6.823 -2.148 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.392 -7.858 -1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.271 -6.100 -1.647 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.957 -5.346 -4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.416 -4.558 -3.704 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.632 -5.301 -5.306 1.00 0.00 H new ATOM 184 N THR A 14 -7.325 -8.208 -2.601 1.00 0.00 N ATOM 185 CA THR A 14 -6.776 -9.469 -2.120 1.00 0.00 C ATOM 186 C THR A 14 -6.214 -10.294 -3.273 1.00 0.00 C ATOM 187 O THR A 14 -6.299 -9.896 -4.435 1.00 0.00 O ATOM 188 CB THR A 14 -7.849 -10.276 -1.382 1.00 0.00 C ATOM 189 OG1 THR A 14 -8.982 -9.472 -1.104 1.00 0.00 O ATOM 190 CG2 THR A 14 -7.364 -10.856 -0.071 1.00 0.00 C ATOM 0 H THR A 14 -6.862 -7.378 -2.230 1.00 0.00 H new ATOM 0 HA THR A 14 -5.966 -9.238 -1.429 1.00 0.00 H new ATOM 0 HB THR A 14 -8.104 -11.097 -2.052 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.655 -10.007 -0.634 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.172 -11.415 0.401 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.522 -11.523 -0.257 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.048 -10.048 0.589 1.00 0.00 H new ATOM 198 N CYS A 15 -5.638 -11.440 -2.938 1.00 0.00 N ATOM 199 CA CYS A 15 -5.053 -12.325 -3.937 1.00 0.00 C ATOM 200 C CYS A 15 -6.135 -13.036 -4.752 1.00 0.00 C ATOM 201 O CYS A 15 -7.086 -13.578 -4.190 1.00 0.00 O ATOM 202 CB CYS A 15 -4.162 -13.362 -3.259 1.00 0.00 C ATOM 203 SG CYS A 15 -3.121 -14.298 -4.400 1.00 0.00 S ATOM 0 H CYS A 15 -5.563 -11.780 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.457 -11.715 -4.615 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.525 -12.858 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.791 -14.058 -2.703 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.007 -14.616 -3.810 1.00 0.00 H new ATOM 209 N PRO A 16 -5.998 -13.051 -6.090 1.00 0.00 N ATOM 210 CA PRO A 16 -6.964 -13.715 -6.969 1.00 0.00 C ATOM 211 C PRO A 16 -6.913 -15.230 -6.813 1.00 0.00 C ATOM 212 O PRO A 16 -7.899 -15.926 -7.056 1.00 0.00 O ATOM 213 CB PRO A 16 -6.507 -13.303 -8.371 1.00 0.00 C ATOM 214 CG PRO A 16 -5.051 -13.037 -8.221 1.00 0.00 C ATOM 215 CD PRO A 16 -4.887 -12.445 -6.850 1.00 0.00 C ATOM 0 HA PRO A 16 -7.993 -13.433 -6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.694 -14.093 -9.098 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.039 -12.417 -8.718 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.472 -13.955 -8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.697 -12.350 -8.989 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.919 -12.694 -6.416 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.957 -11.357 -6.869 1.00 0.00 H new ATOM 223 N ASN A 17 -5.751 -15.728 -6.401 1.00 0.00 N ATOM 224 CA ASN A 17 -5.556 -17.155 -6.201 1.00 0.00 C ATOM 225 C ASN A 17 -5.678 -17.515 -4.724 1.00 0.00 C ATOM 226 O ASN A 17 -5.854 -18.680 -4.369 1.00 0.00 O ATOM 227 CB ASN A 17 -4.184 -17.581 -6.735 1.00 0.00 C ATOM 228 CG ASN A 17 -4.285 -18.527 -7.917 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.859 -19.612 -7.813 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.723 -18.120 -9.049 1.00 0.00 N ATOM 0 H ASN A 17 -4.929 -15.159 -6.199 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.332 -17.688 -6.751 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.622 -16.695 -7.031 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.621 -18.063 -5.936 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.757 -18.714 -9.877 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.258 -17.213 -9.090 1.00 0.00 H new ATOM 237 N HIS A 18 -5.581 -16.504 -3.864 1.00 0.00 N ATOM 238 CA HIS A 18 -5.676 -16.715 -2.428 1.00 0.00 C ATOM 239 C HIS A 18 -6.640 -15.724 -1.788 1.00 0.00 C ATOM 240 O HIS A 18 -6.223 -14.692 -1.263 1.00 0.00 O ATOM 241 CB HIS A 18 -4.304 -16.572 -1.783 1.00 0.00 C ATOM 242 CG HIS A 18 -3.339 -17.639 -2.172 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.143 -17.380 -2.803 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.386 -18.975 -1.988 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.492 -18.514 -2.992 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.227 -19.499 -2.507 1.00 0.00 N ATOM 0 H HIS A 18 -5.437 -15.533 -4.140 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.054 -17.724 -2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.886 -15.602 -2.053 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.420 -16.579 -0.699 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.811 -16.456 -3.081 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.186 -19.529 -1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.525 -18.618 -3.462 1.00 0.00 H new ATOM 255 N PRO A 19 -7.945 -16.028 -1.802 1.00 0.00 N ATOM 256 CA PRO A 19 -8.948 -15.154 -1.201 1.00 0.00 C ATOM 257 C PRO A 19 -8.696 -14.955 0.287 1.00 0.00 C ATOM 258 O PRO A 19 -8.781 -13.838 0.800 1.00 0.00 O ATOM 259 CB PRO A 19 -10.271 -15.898 -1.430 1.00 0.00 C ATOM 260 CG PRO A 19 -9.884 -17.309 -1.718 1.00 0.00 C ATOM 261 CD PRO A 19 -8.539 -17.243 -2.381 1.00 0.00 C ATOM 0 HA PRO A 19 -8.938 -14.155 -1.638 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.913 -15.838 -0.551 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.827 -15.465 -2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.838 -17.896 -0.801 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.616 -17.789 -2.367 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.939 -18.127 -2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.626 -17.173 -3.465 1.00 0.00 H new ATOM 269 N ASP A 20 -8.400 -16.051 0.980 1.00 0.00 N ATOM 270 CA ASP A 20 -8.152 -16.015 2.415 1.00 0.00 C ATOM 271 C ASP A 20 -6.789 -15.405 2.762 1.00 0.00 C ATOM 272 O ASP A 20 -6.538 -15.085 3.924 1.00 0.00 O ATOM 273 CB ASP A 20 -8.249 -17.426 2.998 1.00 0.00 C ATOM 274 CG ASP A 20 -9.228 -17.510 4.153 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.044 -16.770 5.142 1.00 0.00 O ATOM 276 OD2 ASP A 20 -10.179 -18.315 4.069 1.00 0.00 O ATOM 0 H ASP A 20 -8.326 -16.980 0.566 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.916 -15.375 2.855 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.556 -18.119 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.263 -17.744 3.337 1.00 0.00 H new ATOM 281 N ALA A 21 -5.913 -15.234 1.771 1.00 0.00 N ATOM 282 CA ALA A 21 -4.599 -14.649 2.039 1.00 0.00 C ATOM 283 C ALA A 21 -4.534 -13.186 1.619 1.00 0.00 C ATOM 284 O ALA A 21 -4.367 -12.871 0.441 1.00 0.00 O ATOM 285 CB ALA A 21 -3.490 -15.430 1.354 1.00 0.00 C ATOM 0 H ALA A 21 -6.083 -15.486 0.797 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.450 -14.704 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.529 -14.967 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.490 -16.457 1.718 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.655 -15.427 0.277 1.00 0.00 H new ATOM 291 N ILE A 22 -4.626 -12.305 2.603 1.00 0.00 N ATOM 292 CA ILE A 22 -4.536 -10.875 2.347 1.00 0.00 C ATOM 293 C ILE A 22 -3.079 -10.521 2.092 1.00 0.00 C ATOM 294 O ILE A 22 -2.217 -10.829 2.915 1.00 0.00 O ATOM 295 CB ILE A 22 -5.064 -10.037 3.530 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.290 -10.704 4.157 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.400 -8.628 3.067 1.00 0.00 C ATOM 298 CD1 ILE A 22 -5.971 -11.485 5.412 1.00 0.00 C ATOM 0 H ILE A 22 -4.762 -12.553 3.583 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.155 -10.644 1.480 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.284 -9.977 4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.030 -9.939 4.392 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.744 -11.374 3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.772 -8.047 3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.504 -8.154 2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.165 -8.672 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.884 -11.932 5.805 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.254 -12.272 5.178 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.545 -10.815 6.159 1.00 0.00 H new ATOM 310 N LEU A 23 -2.785 -9.889 0.960 1.00 0.00 N ATOM 311 CA LEU A 23 -1.414 -9.534 0.647 1.00 0.00 C ATOM 312 C LEU A 23 -0.909 -8.467 1.603 1.00 0.00 C ATOM 313 O LEU A 23 -1.663 -7.627 2.077 1.00 0.00 O ATOM 314 CB LEU A 23 -1.309 -9.053 -0.803 1.00 0.00 C ATOM 315 CG LEU A 23 -1.205 -10.174 -1.843 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.569 -10.515 -2.422 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.230 -9.803 -2.952 1.00 0.00 C ATOM 0 H LEU A 23 -3.471 -9.617 0.256 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.789 -10.420 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.182 -8.442 -1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.435 -8.408 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.822 -11.059 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.463 -11.313 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.232 -10.844 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.991 -9.633 -2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.176 -10.616 -3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.573 -8.896 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.758 -9.631 -2.525 1.00 0.00 H new ATOM 329 N VAL A 24 0.367 -8.495 1.906 1.00 0.00 N ATOM 330 CA VAL A 24 0.912 -7.517 2.815 1.00 0.00 C ATOM 331 C VAL A 24 1.507 -6.346 2.061 1.00 0.00 C ATOM 332 O VAL A 24 2.024 -6.491 0.958 1.00 0.00 O ATOM 333 CB VAL A 24 1.928 -8.146 3.766 1.00 0.00 C ATOM 334 CG1 VAL A 24 2.455 -7.121 4.761 1.00 0.00 C ATOM 335 CG2 VAL A 24 1.259 -9.305 4.478 1.00 0.00 C ATOM 0 H VAL A 24 1.037 -9.173 1.543 1.00 0.00 H new ATOM 0 HA VAL A 24 0.092 -7.135 3.424 1.00 0.00 H new ATOM 0 HB VAL A 24 2.787 -8.508 3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.176 -7.596 5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.940 -6.307 4.222 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.627 -6.725 5.348 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.968 -9.769 5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.399 -8.940 5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.928 -10.041 3.745 1.00 0.00 H new ATOM 345 N GLU A 25 1.398 -5.186 2.672 1.00 0.00 N ATOM 346 CA GLU A 25 1.879 -3.971 2.090 1.00 0.00 C ATOM 347 C GLU A 25 3.385 -3.946 2.101 1.00 0.00 C ATOM 348 O GLU A 25 4.027 -4.061 3.145 1.00 0.00 O ATOM 349 CB GLU A 25 1.322 -2.758 2.835 1.00 0.00 C ATOM 350 CG GLU A 25 -0.026 -2.288 2.316 1.00 0.00 C ATOM 351 CD GLU A 25 0.097 -1.408 1.087 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.075 -0.635 1.007 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.785 -1.491 0.206 1.00 0.00 O ATOM 0 H GLU A 25 0.970 -5.068 3.590 1.00 0.00 H new ATOM 0 HA GLU A 25 1.536 -3.926 1.056 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.228 -3.004 3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.036 -1.938 2.761 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.642 -3.155 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.542 -1.737 3.102 1.00 0.00 H new ATOM 360 N ASP A 26 3.928 -3.759 0.926 1.00 0.00 N ATOM 361 CA ASP A 26 5.352 -3.666 0.725 1.00 0.00 C ATOM 362 C ASP A 26 6.096 -4.998 0.843 1.00 0.00 C ATOM 363 O ASP A 26 6.696 -5.296 1.874 1.00 0.00 O ATOM 364 CB ASP A 26 5.961 -2.631 1.665 1.00 0.00 C ATOM 365 CG ASP A 26 6.574 -1.461 0.920 1.00 0.00 C ATOM 366 OD1 ASP A 26 5.850 -0.807 0.142 1.00 0.00 O ATOM 367 OD2 ASP A 26 7.780 -1.201 1.116 1.00 0.00 O ATOM 0 H ASP A 26 3.385 -3.665 0.068 1.00 0.00 H new ATOM 0 HA ASP A 26 5.479 -3.348 -0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.191 -2.263 2.343 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.725 -3.107 2.279 1.00 0.00 H new ATOM 372 N TYR A 27 6.079 -5.779 -0.238 1.00 0.00 N ATOM 373 CA TYR A 27 6.778 -7.061 -0.280 1.00 0.00 C ATOM 374 C TYR A 27 8.251 -6.862 0.044 1.00 0.00 C ATOM 375 O TYR A 27 9.029 -6.449 -0.816 1.00 0.00 O ATOM 376 CB TYR A 27 6.641 -7.692 -1.673 1.00 0.00 C ATOM 377 CG TYR A 27 7.860 -8.461 -2.141 1.00 0.00 C ATOM 378 CD1 TYR A 27 8.254 -9.634 -1.512 1.00 0.00 C ATOM 379 CD2 TYR A 27 8.616 -8.007 -3.216 1.00 0.00 C ATOM 380 CE1 TYR A 27 9.366 -10.334 -1.940 1.00 0.00 C ATOM 381 CE2 TYR A 27 9.727 -8.701 -3.651 1.00 0.00 C ATOM 382 CZ TYR A 27 10.098 -9.864 -3.010 1.00 0.00 C ATOM 383 OH TYR A 27 11.205 -10.558 -3.439 1.00 0.00 O ATOM 0 H TYR A 27 5.586 -5.543 -1.099 1.00 0.00 H new ATOM 0 HA TYR A 27 6.332 -7.726 0.460 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.783 -8.364 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.426 -6.904 -2.395 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.682 -10.006 -0.675 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.329 -7.096 -3.719 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.660 -11.244 -1.439 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.302 -8.335 -4.489 1.00 0.00 H new ATOM 0 HH TYR A 27 11.607 -10.093 -4.203 1.00 0.00 H new ATOM 393 N ARG A 28 8.635 -7.153 1.282 1.00 0.00 N ATOM 394 CA ARG A 28 10.026 -6.997 1.691 1.00 0.00 C ATOM 395 C ARG A 28 10.569 -5.650 1.224 1.00 0.00 C ATOM 396 O ARG A 28 11.716 -5.549 0.787 1.00 0.00 O ATOM 397 CB ARG A 28 10.865 -8.133 1.107 1.00 0.00 C ATOM 398 CG ARG A 28 11.924 -8.660 2.062 1.00 0.00 C ATOM 399 CD ARG A 28 12.978 -9.479 1.332 1.00 0.00 C ATOM 400 NE ARG A 28 13.462 -8.801 0.129 1.00 0.00 N ATOM 401 CZ ARG A 28 13.305 -9.269 -1.111 1.00 0.00 C ATOM 402 NH1 ARG A 28 12.683 -10.424 -1.326 1.00 0.00 N ATOM 403 NH2 ARG A 28 13.774 -8.579 -2.140 1.00 0.00 N ATOM 0 H ARG A 28 8.011 -7.494 2.013 1.00 0.00 H new ATOM 0 HA ARG A 28 10.081 -7.034 2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.205 -8.952 0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.351 -7.784 0.196 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.402 -7.824 2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.451 -9.274 2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.816 -9.671 2.002 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.560 -10.448 1.059 1.00 0.00 H new ATOM 0 HE ARG A 28 13.951 -7.913 0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.320 -10.962 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.569 -10.772 -2.278 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.254 -7.693 -1.984 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.655 -8.934 -3.089 1.00 0.00 H new ATOM 417 N ALA A 29 9.717 -4.625 1.299 1.00 0.00 N ATOM 418 CA ALA A 29 10.066 -3.269 0.870 1.00 0.00 C ATOM 419 C ALA A 29 9.677 -3.051 -0.590 1.00 0.00 C ATOM 420 O ALA A 29 10.362 -2.344 -1.328 1.00 0.00 O ATOM 421 CB ALA A 29 11.551 -2.984 1.075 1.00 0.00 C ATOM 0 H ALA A 29 8.766 -4.712 1.659 1.00 0.00 H new ATOM 0 HA ALA A 29 9.504 -2.570 1.490 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.776 -1.969 0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.799 -3.086 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.141 -3.693 0.494 1.00 0.00 H new ATOM 427 N GLY A 30 8.570 -3.671 -0.997 1.00 0.00 N ATOM 428 CA GLY A 30 8.099 -3.540 -2.365 1.00 0.00 C ATOM 429 C GLY A 30 6.611 -3.242 -2.448 1.00 0.00 C ATOM 430 O GLY A 30 6.136 -2.259 -1.880 1.00 0.00 O ATOM 0 H GLY A 30 7.991 -4.263 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.653 -2.743 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.312 -4.461 -2.908 1.00 0.00 H new ATOM 434 N ASP A 31 5.877 -4.087 -3.170 1.00 0.00 N ATOM 435 CA ASP A 31 4.434 -3.914 -3.338 1.00 0.00 C ATOM 436 C ASP A 31 3.659 -4.792 -2.347 1.00 0.00 C ATOM 437 O ASP A 31 4.001 -4.849 -1.176 1.00 0.00 O ATOM 438 CB ASP A 31 4.032 -4.203 -4.793 1.00 0.00 C ATOM 439 CG ASP A 31 5.087 -3.764 -5.793 1.00 0.00 C ATOM 440 OD1 ASP A 31 5.896 -2.875 -5.450 1.00 0.00 O ATOM 441 OD2 ASP A 31 5.101 -4.307 -6.917 1.00 0.00 O ATOM 0 H ASP A 31 6.259 -4.902 -3.650 1.00 0.00 H new ATOM 0 HA ASP A 31 4.175 -2.878 -3.119 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.850 -5.271 -4.909 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.094 -3.694 -5.014 1.00 0.00 H new ATOM 446 N MET A 32 2.611 -5.468 -2.809 1.00 0.00 N ATOM 447 CA MET A 32 1.805 -6.317 -1.939 1.00 0.00 C ATOM 448 C MET A 32 2.191 -7.788 -2.076 1.00 0.00 C ATOM 449 O MET A 32 2.077 -8.376 -3.140 1.00 0.00 O ATOM 450 CB MET A 32 0.346 -6.138 -2.292 1.00 0.00 C ATOM 451 CG MET A 32 -0.239 -4.824 -1.803 1.00 0.00 C ATOM 452 SD MET A 32 -1.628 -4.264 -2.804 1.00 0.00 S ATOM 453 CE MET A 32 -1.323 -2.500 -2.841 1.00 0.00 C ATOM 0 H MET A 32 2.301 -5.444 -3.780 1.00 0.00 H new ATOM 0 HA MET A 32 1.985 -6.022 -0.905 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.232 -6.197 -3.374 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.226 -6.962 -1.866 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.565 -4.939 -0.769 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.539 -4.060 -1.809 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.574 -2.108 -3.826 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.938 -2.009 -2.087 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.271 -2.308 -2.632 1.00 0.00 H new ATOM 463 N ILE A 33 2.694 -8.358 -0.996 1.00 0.00 N ATOM 464 CA ILE A 33 3.156 -9.737 -0.982 1.00 0.00 C ATOM 465 C ILE A 33 2.100 -10.688 -0.406 1.00 0.00 C ATOM 466 O ILE A 33 1.670 -10.527 0.733 1.00 0.00 O ATOM 467 CB ILE A 33 4.451 -9.788 -0.137 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.335 -10.969 -0.510 1.00 0.00 C ATOM 469 CG2 ILE A 33 4.120 -9.814 1.339 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.659 -12.295 -0.312 1.00 0.00 C ATOM 0 H ILE A 33 2.794 -7.878 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 33 3.346 -10.067 -2.003 1.00 0.00 H new ATOM 0 HB ILE A 33 5.017 -8.882 -0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.637 -10.874 -1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.245 -10.938 0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.043 -9.850 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.561 -8.916 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.518 -10.695 1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.341 -13.097 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.381 -12.409 0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.764 -12.343 -0.932 1.00 0.00 H new ATOM 482 N CYS A 34 1.710 -11.701 -1.176 1.00 0.00 N ATOM 483 CA CYS A 34 0.739 -12.672 -0.686 1.00 0.00 C ATOM 484 C CYS A 34 1.476 -13.792 0.029 1.00 0.00 C ATOM 485 O CYS A 34 2.024 -14.668 -0.623 1.00 0.00 O ATOM 486 CB CYS A 34 -0.083 -13.262 -1.830 1.00 0.00 C ATOM 487 SG CYS A 34 -1.337 -14.452 -1.299 1.00 0.00 S ATOM 0 H CYS A 34 2.045 -11.869 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 34 0.058 -12.164 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.572 -12.450 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.591 -13.750 -2.534 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.379 -13.815 -0.854 1.00 0.00 H new ATOM 493 N PRO A 35 1.487 -13.794 1.374 1.00 0.00 N ATOM 494 CA PRO A 35 2.178 -14.812 2.175 1.00 0.00 C ATOM 495 C PRO A 35 2.028 -16.231 1.636 1.00 0.00 C ATOM 496 O PRO A 35 2.799 -17.122 1.994 1.00 0.00 O ATOM 497 CB PRO A 35 1.522 -14.695 3.564 1.00 0.00 C ATOM 498 CG PRO A 35 0.458 -13.649 3.435 1.00 0.00 C ATOM 499 CD PRO A 35 0.809 -12.822 2.232 1.00 0.00 C ATOM 0 HA PRO A 35 3.254 -14.638 2.172 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.095 -15.649 3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.256 -14.413 4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.523 -14.108 3.316 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.414 -13.030 4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.077 -12.404 1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.457 -11.984 2.489 1.00 0.00 H new ATOM 507 N GLU A 36 1.016 -16.446 0.817 1.00 0.00 N ATOM 508 CA GLU A 36 0.737 -17.764 0.272 1.00 0.00 C ATOM 509 C GLU A 36 1.525 -18.020 -1.003 1.00 0.00 C ATOM 510 O GLU A 36 2.425 -18.856 -1.026 1.00 0.00 O ATOM 511 CB GLU A 36 -0.759 -17.896 0.005 1.00 0.00 C ATOM 512 CG GLU A 36 -1.562 -18.324 1.224 1.00 0.00 C ATOM 513 CD GLU A 36 -1.345 -19.779 1.586 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.895 -20.548 0.710 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.624 -20.151 2.745 1.00 0.00 O ATOM 0 H GLU A 36 0.368 -15.720 0.512 1.00 0.00 H new ATOM 0 HA GLU A 36 1.047 -18.511 1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.141 -16.940 -0.353 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.914 -18.621 -0.794 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.287 -17.698 2.073 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.622 -18.156 1.033 1.00 0.00 H new ATOM 522 N CYS A 37 1.230 -17.265 -2.050 1.00 0.00 N ATOM 523 CA CYS A 37 1.964 -17.408 -3.303 1.00 0.00 C ATOM 524 C CYS A 37 3.138 -16.465 -3.256 1.00 0.00 C ATOM 525 O CYS A 37 4.121 -16.620 -3.975 1.00 0.00 O ATOM 526 CB CYS A 37 1.091 -17.092 -4.523 1.00 0.00 C ATOM 527 SG CYS A 37 0.160 -15.550 -4.401 1.00 0.00 S ATOM 0 H CYS A 37 0.498 -16.555 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 37 2.290 -18.443 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.727 -17.048 -5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.390 -17.913 -4.675 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.286 -15.407 -3.188 1.00 0.00 H new ATOM 533 N GLY A 38 2.998 -15.485 -2.380 1.00 0.00 N ATOM 534 CA GLY A 38 4.002 -14.486 -2.175 1.00 0.00 C ATOM 535 C GLY A 38 4.137 -13.557 -3.352 1.00 0.00 C ATOM 536 O GLY A 38 5.215 -13.029 -3.627 1.00 0.00 O ATOM 0 H GLY A 38 2.173 -15.370 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.758 -13.907 -1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.960 -14.971 -1.987 1.00 0.00 H new ATOM 540 N LEU A 39 3.026 -13.359 -4.046 1.00 0.00 N ATOM 541 CA LEU A 39 2.991 -12.491 -5.207 1.00 0.00 C ATOM 542 C LEU A 39 3.115 -11.039 -4.787 1.00 0.00 C ATOM 543 O LEU A 39 2.629 -10.654 -3.727 1.00 0.00 O ATOM 544 CB LEU A 39 1.686 -12.696 -5.990 1.00 0.00 C ATOM 545 CG LEU A 39 0.533 -11.742 -5.624 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.149 -10.885 -6.819 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.671 -12.516 -5.117 1.00 0.00 C ATOM 0 H LEU A 39 2.131 -13.793 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 39 3.833 -12.746 -5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.900 -12.587 -7.053 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.348 -13.721 -5.836 1.00 0.00 H new ATOM 0 HG LEU A 39 0.878 -11.087 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.667 -10.218 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.009 -10.295 -7.135 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.171 -11.527 -7.639 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.471 -11.820 -4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.016 -13.201 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.391 -13.084 -4.229 1.00 0.00 H new ATOM 559 N VAL A 40 3.762 -10.253 -5.630 1.00 0.00 N ATOM 560 CA VAL A 40 3.953 -8.840 -5.375 1.00 0.00 C ATOM 561 C VAL A 40 3.039 -8.034 -6.280 1.00 0.00 C ATOM 562 O VAL A 40 3.142 -8.116 -7.504 1.00 0.00 O ATOM 563 CB VAL A 40 5.413 -8.424 -5.609 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.636 -6.981 -5.187 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.349 -9.361 -4.858 1.00 0.00 C ATOM 0 H VAL A 40 4.168 -10.577 -6.508 1.00 0.00 H new ATOM 0 HA VAL A 40 3.709 -8.644 -4.331 1.00 0.00 H new ATOM 0 HB VAL A 40 5.631 -8.497 -6.674 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.677 -6.708 -5.361 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.987 -6.327 -5.769 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.405 -6.872 -4.127 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.382 -9.058 -5.030 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.130 -9.316 -3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.206 -10.381 -5.215 1.00 0.00 H new ATOM 575 N VAL A 41 2.144 -7.256 -5.687 1.00 0.00 N ATOM 576 CA VAL A 41 1.223 -6.446 -6.468 1.00 0.00 C ATOM 577 C VAL A 41 1.291 -4.987 -6.042 1.00 0.00 C ATOM 578 O VAL A 41 1.255 -4.679 -4.852 1.00 0.00 O ATOM 579 CB VAL A 41 -0.250 -6.893 -6.334 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.875 -7.103 -7.705 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.396 -8.140 -5.480 1.00 0.00 C ATOM 0 H VAL A 41 2.037 -7.169 -4.676 1.00 0.00 H new ATOM 0 HA VAL A 41 1.538 -6.575 -7.503 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.784 -6.091 -5.825 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.912 -7.417 -7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.840 -6.170 -8.268 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.321 -7.872 -8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.449 -8.415 -5.415 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.166 -8.958 -5.931 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.010 -7.943 -4.480 1.00 0.00 H new ATOM 591 N GLY A 42 1.360 -4.090 -7.017 1.00 0.00 N ATOM 592 CA GLY A 42 1.403 -2.678 -6.708 1.00 0.00 C ATOM 593 C GLY A 42 2.544 -1.960 -7.382 1.00 0.00 C ATOM 594 O GLY A 42 3.523 -2.576 -7.805 1.00 0.00 O ATOM 0 H GLY A 42 1.387 -4.315 -8.011 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.462 -2.217 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.488 -2.551 -5.629 1.00 0.00 H new ATOM 598 N ASP A 43 2.413 -0.649 -7.472 1.00 0.00 N ATOM 599 CA ASP A 43 3.425 0.186 -8.085 1.00 0.00 C ATOM 600 C ASP A 43 2.978 1.644 -8.050 1.00 0.00 C ATOM 601 O ASP A 43 2.640 2.225 -9.082 1.00 0.00 O ATOM 602 CB ASP A 43 3.691 -0.258 -9.526 1.00 0.00 C ATOM 603 CG ASP A 43 5.171 -0.306 -9.855 1.00 0.00 C ATOM 604 OD1 ASP A 43 5.823 0.758 -9.811 1.00 0.00 O ATOM 605 OD2 ASP A 43 5.676 -1.407 -10.157 1.00 0.00 O ATOM 0 H ASP A 43 1.604 -0.136 -7.123 1.00 0.00 H new ATOM 0 HA ASP A 43 4.354 0.085 -7.523 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.254 -1.244 -9.685 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.192 0.426 -10.212 1.00 0.00 H new ATOM 610 N ARG A 44 2.965 2.216 -6.843 1.00 0.00 N ATOM 611 CA ARG A 44 2.551 3.608 -6.606 1.00 0.00 C ATOM 612 C ARG A 44 2.564 4.468 -7.872 1.00 0.00 C ATOM 613 O ARG A 44 1.563 5.103 -8.208 1.00 0.00 O ATOM 614 CB ARG A 44 3.450 4.248 -5.545 1.00 0.00 C ATOM 615 CG ARG A 44 4.851 3.657 -5.491 1.00 0.00 C ATOM 616 CD ARG A 44 5.694 4.329 -4.422 1.00 0.00 C ATOM 617 NE ARG A 44 5.615 5.784 -4.502 1.00 0.00 N ATOM 618 CZ ARG A 44 5.860 6.599 -3.478 1.00 0.00 C ATOM 619 NH1 ARG A 44 6.211 6.106 -2.297 1.00 0.00 N ATOM 620 NH2 ARG A 44 5.758 7.911 -3.637 1.00 0.00 N ATOM 0 H ARG A 44 3.243 1.725 -5.994 1.00 0.00 H new ATOM 0 HA ARG A 44 1.519 3.568 -6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.524 5.318 -5.742 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.980 4.135 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.789 2.588 -5.289 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.333 3.771 -6.462 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.361 4.001 -3.437 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.732 4.015 -4.528 1.00 0.00 H new ATOM 0 HE ARG A 44 5.357 6.202 -5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.294 5.097 -2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.397 6.736 -1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.492 8.296 -4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.946 8.536 -2.853 1.00 0.00 H new ATOM 634 N VAL A 45 3.703 4.495 -8.561 1.00 0.00 N ATOM 635 CA VAL A 45 3.854 5.288 -9.783 1.00 0.00 C ATOM 636 C VAL A 45 2.600 5.236 -10.656 1.00 0.00 C ATOM 637 O VAL A 45 2.370 4.265 -11.376 1.00 0.00 O ATOM 638 CB VAL A 45 5.061 4.814 -10.615 1.00 0.00 C ATOM 639 CG1 VAL A 45 6.357 5.350 -10.025 1.00 0.00 C ATOM 640 CG2 VAL A 45 5.092 3.295 -10.701 1.00 0.00 C ATOM 0 H VAL A 45 4.539 3.975 -8.294 1.00 0.00 H new ATOM 0 HA VAL A 45 4.017 6.316 -9.461 1.00 0.00 H new ATOM 0 HB VAL A 45 4.958 5.207 -11.627 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.200 5.006 -10.625 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.333 6.440 -10.024 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.468 4.989 -9.003 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.952 2.982 -11.293 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.169 2.875 -9.698 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.177 2.939 -11.174 1.00 0.00 H new ATOM 650 N ILE A 46 1.794 6.293 -10.583 1.00 0.00 N ATOM 651 CA ILE A 46 0.564 6.376 -11.360 1.00 0.00 C ATOM 652 C ILE A 46 0.769 7.194 -12.632 1.00 0.00 C ATOM 653 O ILE A 46 0.243 6.852 -13.692 1.00 0.00 O ATOM 654 CB ILE A 46 -0.580 7.003 -10.533 1.00 0.00 C ATOM 655 CG1 ILE A 46 -1.887 6.986 -11.328 1.00 0.00 C ATOM 656 CG2 ILE A 46 -0.224 8.424 -10.120 1.00 0.00 C ATOM 657 CD1 ILE A 46 -3.121 7.124 -10.464 1.00 0.00 C ATOM 0 H ILE A 46 1.973 7.105 -9.992 1.00 0.00 H new ATOM 0 HA ILE A 46 0.290 5.356 -11.631 1.00 0.00 H new ATOM 0 HB ILE A 46 -0.718 6.408 -9.630 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.871 7.797 -12.056 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.949 6.054 -11.890 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.042 8.850 -9.538 1.00 0.00 H new ATOM 0 HG22 ILE A 46 0.683 8.411 -9.515 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.058 9.031 -11.010 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -4.010 7.104 -11.094 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.161 6.299 -9.753 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.082 8.069 -9.922 1.00 0.00 H new ATOM 669 N ASP A 47 1.532 8.276 -12.520 1.00 0.00 N ATOM 670 CA ASP A 47 1.804 9.141 -13.662 1.00 0.00 C ATOM 671 C ASP A 47 2.986 8.616 -14.473 1.00 0.00 C ATOM 672 O ASP A 47 3.615 7.626 -14.102 1.00 0.00 O ATOM 673 CB ASP A 47 2.082 10.571 -13.190 1.00 0.00 C ATOM 674 CG ASP A 47 1.048 11.558 -13.697 1.00 0.00 C ATOM 675 OD1 ASP A 47 -0.084 11.129 -14.002 1.00 0.00 O ATOM 676 OD2 ASP A 47 1.370 12.761 -13.789 1.00 0.00 O ATOM 0 H ASP A 47 1.973 8.575 -11.650 1.00 0.00 H new ATOM 0 HA ASP A 47 0.923 9.145 -14.304 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.099 10.594 -12.100 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.071 10.878 -13.531 1.00 0.00 H new ATOM 681 N VAL A 48 3.280 9.288 -15.582 1.00 0.00 N ATOM 682 CA VAL A 48 4.384 8.888 -16.445 1.00 0.00 C ATOM 683 C VAL A 48 5.575 9.828 -16.283 1.00 0.00 C ATOM 684 O VAL A 48 6.727 9.413 -16.419 1.00 0.00 O ATOM 685 CB VAL A 48 3.962 8.864 -17.926 1.00 0.00 C ATOM 686 CG1 VAL A 48 5.053 8.240 -18.782 1.00 0.00 C ATOM 687 CG2 VAL A 48 2.649 8.116 -18.094 1.00 0.00 C ATOM 0 H VAL A 48 2.769 10.111 -15.903 1.00 0.00 H new ATOM 0 HA VAL A 48 4.673 7.882 -16.142 1.00 0.00 H new ATOM 0 HB VAL A 48 3.814 9.891 -18.260 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.737 8.232 -19.825 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.969 8.822 -18.685 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.236 7.218 -18.450 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.366 8.109 -19.147 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.767 7.091 -17.743 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.871 8.611 -17.513 1.00 0.00 H new ATOM 697 N GLY A 49 5.290 11.093 -15.995 1.00 0.00 N ATOM 698 CA GLY A 49 6.348 12.070 -15.820 1.00 0.00 C ATOM 699 C GLY A 49 6.707 12.775 -17.113 1.00 0.00 C ATOM 700 O GLY A 49 5.840 13.038 -17.946 1.00 0.00 O ATOM 0 H GLY A 49 4.345 11.459 -15.880 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.037 12.809 -15.081 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.234 11.574 -15.422 1.00 0.00 H new ATOM 704 N SER A 50 7.990 13.083 -17.281 1.00 0.00 N ATOM 705 CA SER A 50 8.461 13.764 -18.481 1.00 0.00 C ATOM 706 C SER A 50 7.782 15.120 -18.638 1.00 0.00 C ATOM 707 O SER A 50 7.346 15.487 -19.730 1.00 0.00 O ATOM 708 CB SER A 50 8.203 12.900 -19.717 1.00 0.00 C ATOM 709 OG SER A 50 8.441 11.530 -19.442 1.00 0.00 O ATOM 0 H SER A 50 8.721 12.872 -16.601 1.00 0.00 H new ATOM 0 HA SER A 50 9.534 13.927 -18.380 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.174 13.034 -20.049 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.847 13.227 -20.534 1.00 0.00 H new ATOM 0 HG SER A 50 8.267 11.000 -20.248 1.00 0.00 H new ATOM 715 N GLU A 51 7.693 15.861 -17.539 1.00 0.00 N ATOM 716 CA GLU A 51 7.064 17.177 -17.552 1.00 0.00 C ATOM 717 C GLU A 51 8.096 18.278 -17.336 1.00 0.00 C ATOM 718 O GLU A 51 8.371 19.069 -18.238 1.00 0.00 O ATOM 719 CB GLU A 51 5.984 17.258 -16.472 1.00 0.00 C ATOM 720 CG GLU A 51 5.248 18.588 -16.448 1.00 0.00 C ATOM 721 CD GLU A 51 4.857 19.012 -15.047 1.00 0.00 C ATOM 722 OE1 GLU A 51 4.539 18.128 -14.224 1.00 0.00 O ATOM 723 OE2 GLU A 51 4.868 20.231 -14.771 1.00 0.00 O ATOM 0 H GLU A 51 8.049 15.573 -16.627 1.00 0.00 H new ATOM 0 HA GLU A 51 6.605 17.322 -18.530 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.263 16.456 -16.630 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.442 17.088 -15.498 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.880 19.357 -16.893 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.352 18.515 -17.065 1.00 0.00 H new ATOM 730 N TRP A 52 8.666 18.323 -16.135 1.00 0.00 N ATOM 731 CA TRP A 52 9.667 19.331 -15.803 1.00 0.00 C ATOM 732 C TRP A 52 10.484 18.910 -14.584 1.00 0.00 C ATOM 733 O TRP A 52 11.701 19.092 -14.551 1.00 0.00 O ATOM 734 CB TRP A 52 8.994 20.682 -15.541 1.00 0.00 C ATOM 735 CG TRP A 52 9.750 21.854 -16.098 1.00 0.00 C ATOM 736 CD1 TRP A 52 10.789 21.824 -16.985 1.00 0.00 C ATOM 737 CD2 TRP A 52 9.517 23.235 -15.802 1.00 0.00 C ATOM 738 NE1 TRP A 52 11.215 23.102 -17.257 1.00 0.00 N ATOM 739 CE2 TRP A 52 10.450 23.986 -16.542 1.00 0.00 C ATOM 740 CE3 TRP A 52 8.609 23.912 -14.981 1.00 0.00 C ATOM 741 CZ2 TRP A 52 10.500 25.376 -16.486 1.00 0.00 C ATOM 742 CZ3 TRP A 52 8.661 25.292 -14.926 1.00 0.00 C ATOM 743 CH2 TRP A 52 9.601 26.011 -15.675 1.00 0.00 C ATOM 0 H TRP A 52 8.452 17.674 -15.377 1.00 0.00 H new ATOM 0 HA TRP A 52 10.343 19.428 -16.653 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.993 20.669 -15.973 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.875 20.816 -14.466 1.00 0.00 H new ATOM 0 HD1 TRP A 52 11.214 20.927 -17.410 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.976 23.352 -17.888 1.00 0.00 H new ATOM 0 HE3 TRP A 52 7.880 23.366 -14.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 11.223 25.933 -17.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 7.965 25.825 -14.295 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.616 27.089 -15.611 1.00 0.00 H new ATOM 754 N ARG A 53 9.805 18.345 -13.584 1.00 0.00 N ATOM 755 CA ARG A 53 10.457 17.890 -12.352 1.00 0.00 C ATOM 756 C ARG A 53 10.664 19.045 -11.374 1.00 0.00 C ATOM 757 O ARG A 53 10.303 18.944 -10.202 1.00 0.00 O ATOM 758 CB ARG A 53 11.799 17.215 -12.656 1.00 0.00 C ATOM 759 CG ARG A 53 12.133 16.072 -11.708 1.00 0.00 C ATOM 760 CD ARG A 53 12.623 14.844 -12.461 1.00 0.00 C ATOM 761 NE ARG A 53 12.456 13.621 -11.679 1.00 0.00 N ATOM 762 CZ ARG A 53 13.284 13.240 -10.709 1.00 0.00 C ATOM 763 NH1 ARG A 53 14.337 13.985 -10.396 1.00 0.00 N ATOM 764 NH2 ARG A 53 13.058 12.113 -10.049 1.00 0.00 N ATOM 0 H ARG A 53 8.797 18.190 -13.603 1.00 0.00 H new ATOM 0 HA ARG A 53 9.796 17.159 -11.887 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.783 16.836 -13.678 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.592 17.961 -12.606 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.898 16.396 -11.002 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.250 15.813 -11.124 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.076 14.752 -13.400 1.00 0.00 H new ATOM 0 HD3 ARG A 53 13.675 14.971 -12.716 1.00 0.00 H new ATOM 0 HE ARG A 53 11.657 13.023 -11.889 1.00 0.00 H new ATOM 0 HH11 ARG A 53 14.515 14.854 -10.900 1.00 0.00 H new ATOM 0 HH12 ARG A 53 14.968 13.689 -9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 53 12.249 11.537 -10.284 1.00 0.00 H new ATOM 0 HH22 ARG A 53 13.693 11.821 -9.306 1.00 0.00 H new ATOM 778 N THR A 54 11.247 20.139 -11.858 1.00 0.00 N ATOM 779 CA THR A 54 11.503 21.310 -11.021 1.00 0.00 C ATOM 780 C THR A 54 10.275 21.676 -10.189 1.00 0.00 C ATOM 781 O THR A 54 9.141 21.549 -10.650 1.00 0.00 O ATOM 782 CB THR A 54 11.914 22.500 -11.888 1.00 0.00 C ATOM 783 OG1 THR A 54 12.826 22.097 -12.894 1.00 0.00 O ATOM 784 CG2 THR A 54 12.564 23.618 -11.099 1.00 0.00 C ATOM 0 H THR A 54 11.552 20.240 -12.826 1.00 0.00 H new ATOM 0 HA THR A 54 12.316 21.061 -10.339 1.00 0.00 H new ATOM 0 HB THR A 54 10.987 22.874 -12.323 1.00 0.00 H new ATOM 0 HG1 THR A 54 13.075 22.872 -13.439 1.00 0.00 H new ATOM 0 HG21 THR A 54 12.832 24.431 -11.773 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.866 23.985 -10.346 1.00 0.00 H new ATOM 0 HG23 THR A 54 13.462 23.243 -10.609 1.00 0.00 H new ATOM 792 N PHE A 55 10.512 22.127 -8.962 1.00 0.00 N ATOM 793 CA PHE A 55 9.428 22.511 -8.063 1.00 0.00 C ATOM 794 C PHE A 55 9.911 23.521 -7.028 1.00 0.00 C ATOM 795 O PHE A 55 10.945 23.325 -6.391 1.00 0.00 O ATOM 796 CB PHE A 55 8.859 21.276 -7.362 1.00 0.00 C ATOM 797 CG PHE A 55 9.858 20.571 -6.487 1.00 0.00 C ATOM 798 CD1 PHE A 55 10.986 19.983 -7.036 1.00 0.00 C ATOM 799 CD2 PHE A 55 9.666 20.497 -5.116 1.00 0.00 C ATOM 800 CE1 PHE A 55 11.906 19.335 -6.234 1.00 0.00 C ATOM 801 CE2 PHE A 55 10.582 19.849 -4.309 1.00 0.00 C ATOM 802 CZ PHE A 55 11.703 19.267 -4.869 1.00 0.00 C ATOM 0 H PHE A 55 11.446 22.236 -8.566 1.00 0.00 H new ATOM 0 HA PHE A 55 8.643 22.977 -8.658 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.003 21.574 -6.756 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.490 20.579 -8.114 1.00 0.00 H new ATOM 0 HD1 PHE A 55 11.148 20.032 -8.103 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.791 20.951 -4.674 1.00 0.00 H new ATOM 0 HE1 PHE A 55 12.783 18.882 -6.674 1.00 0.00 H new ATOM 0 HE2 PHE A 55 10.422 19.798 -3.242 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.420 18.759 -4.240 1.00 0.00 H new ATOM 812 N SER A 56 9.154 24.601 -6.864 1.00 0.00 N ATOM 813 CA SER A 56 9.504 25.641 -5.903 1.00 0.00 C ATOM 814 C SER A 56 10.873 26.237 -6.219 1.00 0.00 C ATOM 815 O SER A 56 11.891 25.794 -5.688 1.00 0.00 O ATOM 816 CB SER A 56 9.497 25.075 -4.482 1.00 0.00 C ATOM 817 OG SER A 56 8.185 24.726 -4.077 1.00 0.00 O ATOM 0 H SER A 56 8.295 24.779 -7.384 1.00 0.00 H new ATOM 0 HA SER A 56 8.758 26.433 -5.975 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.141 24.197 -4.434 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.910 25.811 -3.792 1.00 0.00 H new ATOM 0 HG SER A 56 8.209 24.365 -3.166 1.00 0.00 H new ATOM 823 N ASN A 57 10.889 27.241 -7.088 1.00 0.00 N ATOM 824 CA ASN A 57 12.132 27.897 -7.476 1.00 0.00 C ATOM 825 C ASN A 57 12.822 28.517 -6.264 1.00 0.00 C ATOM 826 O ASN A 57 12.302 28.468 -5.149 1.00 0.00 O ATOM 827 CB ASN A 57 11.859 28.971 -8.532 1.00 0.00 C ATOM 828 CG ASN A 57 12.840 28.908 -9.686 1.00 0.00 C ATOM 829 OD1 ASN A 57 13.486 27.885 -9.913 1.00 0.00 O ATOM 830 ND2 ASN A 57 12.958 30.007 -10.423 1.00 0.00 N ATOM 0 H ASN A 57 10.055 27.619 -7.537 1.00 0.00 H new ATOM 0 HA ASN A 57 12.795 27.143 -7.900 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.845 28.852 -8.914 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.911 29.956 -8.067 1.00 0.00 H new ATOM 0 HD21 ASN A 57 13.604 30.025 -11.212 1.00 0.00 H new ATOM 0 HD22 ASN A 57 12.403 30.833 -10.199 1.00 0.00 H new ATOM 837 N ASP A 58 13.994 29.101 -6.491 1.00 0.00 N ATOM 838 CA ASP A 58 14.754 29.731 -5.419 1.00 0.00 C ATOM 839 C ASP A 58 13.988 30.908 -4.826 1.00 0.00 C ATOM 840 O ASP A 58 14.074 31.178 -3.628 1.00 0.00 O ATOM 841 CB ASP A 58 16.113 30.203 -5.939 1.00 0.00 C ATOM 842 CG ASP A 58 17.135 30.358 -4.828 1.00 0.00 C ATOM 843 OD1 ASP A 58 17.286 29.414 -4.025 1.00 0.00 O ATOM 844 OD2 ASP A 58 17.783 31.424 -4.764 1.00 0.00 O ATOM 0 H ASP A 58 14.438 29.151 -7.408 1.00 0.00 H new ATOM 0 HA ASP A 58 14.909 28.990 -4.635 1.00 0.00 H new ATOM 0 HB2 ASP A 58 16.485 29.490 -6.675 1.00 0.00 H new ATOM 0 HB3 ASP A 58 15.991 31.157 -6.453 1.00 0.00 H new ATOM 849 N LYS A 59 13.236 31.606 -5.672 1.00 0.00 N ATOM 850 CA LYS A 59 12.452 32.753 -5.230 1.00 0.00 C ATOM 851 C LYS A 59 11.153 32.304 -4.570 1.00 0.00 C ATOM 852 O LYS A 59 10.682 31.194 -4.889 1.00 0.00 O ATOM 853 CB LYS A 59 12.149 33.676 -6.412 1.00 0.00 C ATOM 854 CG LYS A 59 13.141 34.819 -6.563 1.00 0.00 C ATOM 855 CD LYS A 59 13.835 34.785 -7.916 1.00 0.00 C ATOM 856 CE LYS A 59 15.053 33.874 -7.897 1.00 0.00 C ATOM 857 NZ LYS A 59 15.020 32.880 -9.005 1.00 0.00 N ATOM 0 H LYS A 59 13.153 31.397 -6.667 1.00 0.00 H new ATOM 0 HA LYS A 59 13.039 33.301 -4.493 1.00 0.00 H new ATOM 0 HB2 LYS A 59 12.143 33.087 -7.329 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.147 34.089 -6.292 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.622 35.770 -6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 59 13.886 34.761 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 59 13.134 34.441 -8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 59 14.139 35.794 -8.195 1.00 0.00 H new ATOM 0 HE2 LYS A 59 15.958 34.476 -7.976 1.00 0.00 H new ATOM 0 HE3 LYS A 59 15.101 33.351 -6.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 15.867 32.278 -8.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 14.170 32.288 -8.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 15.000 33.378 -9.918 1.00 0.00 H new TER 871 LYS A 59