USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 398 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: C 27 SER OG : rot -86:sc= 0.0609 USER MOD Set 1.2: C 31 HIS : no HE2:sc= 0.187 K(o=-4.1,f=-9.3!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -4.31 K(o=-4.1,f=-5.8!) USER MOD Single : C 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 3 MET CE :methyl 135:sc= -0.163 (180deg=-0.702) USER MOD Single : C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 7 ASN : amide:sc= 0.19 K(o=0.19,f=-5.9!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 44 THR OG1 : rot 46:sc= 0.0625 USER MOD Single : C 47 ASN : amide:sc= -2.13! C(o=-2.1!,f=-8.8!) USER MOD Single : C 53 MET CE :methyl 170:sc= -0.029 (180deg=-0.263) USER MOD Single : C 54 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0354) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 16.488 5.243 8.277 1.00 9.72 N ATOM 2 CA GLY C 1 16.771 4.487 7.034 1.00 9.27 C ATOM 3 C GLY C 1 16.504 5.312 5.792 1.00 8.70 C ATOM 4 O GLY C 1 17.149 6.341 5.580 1.00 8.65 O ATOM 0 H1 GLY C 1 16.684 4.641 9.102 1.00 9.72 H new ATOM 0 H2 GLY C 1 17.092 6.089 8.314 1.00 9.72 H new ATOM 0 H3 GLY C 1 15.489 5.531 8.288 1.00 9.72 H new ATOM 0 HA2 GLY C 1 17.812 4.163 7.036 1.00 9.27 H new ATOM 0 HA3 GLY C 1 16.157 3.587 7.010 1.00 9.27 H new ATOM 10 N ALA C 2 15.555 4.855 4.977 1.00 8.53 N ATOM 11 CA ALA C 2 15.164 5.546 3.749 1.00 8.31 C ATOM 12 C ALA C 2 16.354 5.730 2.810 1.00 7.77 C ATOM 13 O ALA C 2 16.532 6.797 2.222 1.00 7.87 O ATOM 14 CB ALA C 2 14.520 6.891 4.070 1.00 9.32 C ATOM 0 H ALA C 2 15.035 3.995 5.149 1.00 8.53 H new ATOM 0 HA ALA C 2 14.430 4.923 3.237 1.00 8.31 H new ATOM 0 HB1 ALA C 2 14.236 7.389 3.143 1.00 9.32 H new ATOM 0 HB2 ALA C 2 13.633 6.733 4.683 1.00 9.32 H new ATOM 0 HB3 ALA C 2 15.230 7.514 4.614 1.00 9.32 H new ATOM 20 N MET C 3 17.166 4.689 2.669 1.00 7.49 N ATOM 21 CA MET C 3 18.342 4.759 1.815 1.00 7.30 C ATOM 22 C MET C 3 18.478 3.501 0.965 1.00 6.70 C ATOM 23 O MET C 3 18.174 3.512 -0.227 1.00 6.89 O ATOM 24 CB MET C 3 19.608 4.956 2.655 1.00 7.75 C ATOM 25 CG MET C 3 20.871 5.107 1.818 1.00 7.94 C ATOM 26 SD MET C 3 22.372 5.162 2.816 1.00 9.10 S ATOM 27 CE MET C 3 22.377 3.513 3.519 1.00 9.26 C ATOM 0 H MET C 3 17.031 3.791 3.133 1.00 7.49 H new ATOM 0 HA MET C 3 18.219 5.615 1.151 1.00 7.30 H new ATOM 0 HB2 MET C 3 19.487 5.841 3.279 1.00 7.75 H new ATOM 0 HB3 MET C 3 19.726 4.106 3.327 1.00 7.75 H new ATOM 0 HG2 MET C 3 20.937 4.275 1.116 1.00 7.94 H new ATOM 0 HG3 MET C 3 20.801 6.019 1.225 1.00 7.94 H new ATOM 0 HE1 MET C 3 23.379 3.091 3.449 1.00 9.26 H new ATOM 0 HE2 MET C 3 22.076 3.563 4.566 1.00 9.26 H new ATOM 0 HE3 MET C 3 21.678 2.881 2.970 1.00 9.26 H new ATOM 37 N GLY C 4 18.910 2.413 1.589 1.00 6.28 N ATOM 38 CA GLY C 4 19.212 1.206 0.842 1.00 5.98 C ATOM 39 C GLY C 4 18.216 0.095 1.084 1.00 5.54 C ATOM 40 O GLY C 4 18.180 -0.886 0.340 1.00 5.78 O ATOM 0 H GLY C 4 19.057 2.344 2.596 1.00 6.28 H new ATOM 0 HA2 GLY C 4 19.235 1.440 -0.222 1.00 5.98 H new ATOM 0 HA3 GLY C 4 20.209 0.858 1.113 1.00 5.98 H new ATOM 44 N MET C 5 17.396 0.239 2.115 1.00 5.20 N ATOM 45 CA MET C 5 16.389 -0.768 2.425 1.00 5.05 C ATOM 46 C MET C 5 15.166 -0.587 1.539 1.00 4.43 C ATOM 47 O MET C 5 14.068 -0.295 2.014 1.00 4.40 O ATOM 48 CB MET C 5 15.986 -0.717 3.900 1.00 5.60 C ATOM 49 CG MET C 5 17.061 -1.223 4.846 1.00 5.93 C ATOM 50 SD MET C 5 16.536 -1.190 6.572 1.00 6.97 S ATOM 51 CE MET C 5 17.978 -1.892 7.372 1.00 7.52 C ATOM 0 H MET C 5 17.407 1.038 2.749 1.00 5.20 H new ATOM 0 HA MET C 5 16.826 -1.747 2.229 1.00 5.05 H new ATOM 0 HB2 MET C 5 15.737 0.311 4.164 1.00 5.60 H new ATOM 0 HB3 MET C 5 15.082 -1.310 4.041 1.00 5.60 H new ATOM 0 HG2 MET C 5 17.331 -2.243 4.571 1.00 5.93 H new ATOM 0 HG3 MET C 5 17.958 -0.614 4.731 1.00 5.93 H new ATOM 0 HE1 MET C 5 17.810 -1.939 8.448 1.00 7.52 H new ATOM 0 HE2 MET C 5 18.154 -2.897 6.988 1.00 7.52 H new ATOM 0 HE3 MET C 5 18.848 -1.268 7.168 1.00 7.52 H new ATOM 61 N ARG C 6 15.376 -0.750 0.243 1.00 4.24 N ATOM 62 CA ARG C 6 14.296 -0.653 -0.728 1.00 3.84 C ATOM 63 C ARG C 6 13.699 -2.030 -0.959 1.00 3.44 C ATOM 64 O ARG C 6 12.637 -2.177 -1.562 1.00 3.62 O ATOM 65 CB ARG C 6 14.809 -0.065 -2.046 1.00 4.42 C ATOM 66 CG ARG C 6 15.491 1.287 -1.889 1.00 4.83 C ATOM 67 CD ARG C 6 14.549 2.331 -1.313 1.00 5.12 C ATOM 68 NE ARG C 6 15.204 3.625 -1.142 1.00 5.50 N ATOM 69 CZ ARG C 6 14.610 4.689 -0.608 1.00 6.05 C ATOM 70 NH1 ARG C 6 13.367 4.598 -0.149 1.00 6.23 N ATOM 71 NH2 ARG C 6 15.262 5.841 -0.525 1.00 6.70 N ATOM 0 H ARG C 6 16.290 -0.951 -0.164 1.00 4.24 H new ATOM 0 HA ARG C 6 13.525 0.012 -0.338 1.00 3.84 H new ATOM 0 HB2 ARG C 6 15.511 -0.766 -2.497 1.00 4.42 H new ATOM 0 HB3 ARG C 6 13.973 0.038 -2.737 1.00 4.42 H new ATOM 0 HG2 ARG C 6 16.359 1.183 -1.238 1.00 4.83 H new ATOM 0 HG3 ARG C 6 15.858 1.624 -2.859 1.00 4.83 H new ATOM 0 HD2 ARG C 6 13.688 2.445 -1.972 1.00 5.12 H new ATOM 0 HD3 ARG C 6 14.171 1.986 -0.351 1.00 5.12 H new ATOM 0 HE ARG C 6 16.172 3.718 -1.449 1.00 5.50 H new ATOM 0 HH11 ARG C 6 12.866 3.711 -0.206 1.00 6.23 H new ATOM 0 HH12 ARG C 6 12.913 5.415 0.260 1.00 6.23 H new ATOM 0 HH21 ARG C 6 16.219 5.911 -0.871 1.00 6.70 H new ATOM 0 HH22 ARG C 6 14.806 6.657 -0.116 1.00 6.70 H new ATOM 85 N ASN C 7 14.394 -3.036 -0.456 1.00 3.12 N ATOM 86 CA ASN C 7 13.931 -4.412 -0.520 1.00 2.89 C ATOM 87 C ASN C 7 13.021 -4.710 0.668 1.00 2.41 C ATOM 88 O ASN C 7 13.347 -5.508 1.554 1.00 2.30 O ATOM 89 CB ASN C 7 15.123 -5.382 -0.553 1.00 3.14 C ATOM 90 CG ASN C 7 16.068 -5.217 0.634 1.00 3.69 C ATOM 91 OD1 ASN C 7 16.236 -4.118 1.171 1.00 3.92 O ATOM 92 ND2 ASN C 7 16.691 -6.306 1.060 1.00 4.47 N ATOM 0 H ASN C 7 15.295 -2.922 0.008 1.00 3.12 H new ATOM 0 HA ASN C 7 13.360 -4.550 -1.438 1.00 2.89 H new ATOM 0 HB2 ASN C 7 14.749 -6.406 -0.571 1.00 3.14 H new ATOM 0 HB3 ASN C 7 15.681 -5.230 -1.477 1.00 3.14 H new ATOM 0 HD21 ASN C 7 17.330 -6.251 1.853 1.00 4.47 H new ATOM 0 HD22 ASN C 7 16.531 -7.200 0.595 1.00 4.47 H new ATOM 99 N LEU C 8 11.875 -4.048 0.678 1.00 2.43 N ATOM 100 CA LEU C 8 10.910 -4.186 1.759 1.00 2.22 C ATOM 101 C LEU C 8 10.092 -5.458 1.592 1.00 2.05 C ATOM 102 O LEU C 8 8.867 -5.422 1.478 1.00 2.28 O ATOM 103 CB LEU C 8 9.993 -2.964 1.806 1.00 2.67 C ATOM 104 CG LEU C 8 10.703 -1.629 2.051 1.00 3.12 C ATOM 105 CD1 LEU C 8 9.710 -0.481 2.031 1.00 3.73 C ATOM 106 CD2 LEU C 8 11.458 -1.655 3.372 1.00 3.28 C ATOM 0 H LEU C 8 11.588 -3.403 -0.058 1.00 2.43 H new ATOM 0 HA LEU C 8 11.454 -4.253 2.701 1.00 2.22 H new ATOM 0 HB2 LEU C 8 9.449 -2.901 0.864 1.00 2.67 H new ATOM 0 HB3 LEU C 8 9.253 -3.114 2.592 1.00 2.67 H new ATOM 0 HG LEU C 8 11.422 -1.476 1.247 1.00 3.12 H new ATOM 0 HD11 LEU C 8 10.235 0.458 2.207 1.00 3.73 H new ATOM 0 HD12 LEU C 8 9.216 -0.444 1.060 1.00 3.73 H new ATOM 0 HD13 LEU C 8 8.964 -0.631 2.812 1.00 3.73 H new ATOM 0 HD21 LEU C 8 11.955 -0.697 3.526 1.00 3.28 H new ATOM 0 HD22 LEU C 8 10.758 -1.836 4.188 1.00 3.28 H new ATOM 0 HD23 LEU C 8 12.203 -2.451 3.350 1.00 3.28 H new ATOM 118 N ASP C 9 10.786 -6.584 1.587 1.00 1.84 N ATOM 119 CA ASP C 9 10.153 -7.883 1.436 1.00 2.00 C ATOM 120 C ASP C 9 9.839 -8.472 2.799 1.00 1.50 C ATOM 121 O ASP C 9 9.548 -9.661 2.933 1.00 1.80 O ATOM 122 CB ASP C 9 11.053 -8.828 0.641 1.00 2.47 C ATOM 123 CG ASP C 9 11.191 -8.413 -0.810 1.00 3.10 C ATOM 124 OD1 ASP C 9 12.010 -7.514 -1.104 1.00 3.42 O ATOM 125 OD2 ASP C 9 10.474 -8.974 -1.665 1.00 3.75 O ATOM 0 H ASP C 9 11.800 -6.623 1.687 1.00 1.84 H new ATOM 0 HA ASP C 9 9.220 -7.755 0.887 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.040 -8.859 1.102 1.00 2.47 H new ATOM 0 HB3 ASP C 9 10.647 -9.838 0.690 1.00 2.47 H new ATOM 130 N GLU C 10 9.916 -7.622 3.815 1.00 0.94 N ATOM 131 CA GLU C 10 9.488 -7.989 5.152 1.00 0.79 C ATOM 132 C GLU C 10 7.968 -7.969 5.197 1.00 0.64 C ATOM 133 O GLU C 10 7.336 -8.697 5.966 1.00 0.77 O ATOM 134 CB GLU C 10 10.070 -7.025 6.187 1.00 1.08 C ATOM 135 CG GLU C 10 9.586 -7.286 7.602 1.00 1.88 C ATOM 136 CD GLU C 10 10.126 -6.284 8.595 1.00 2.35 C ATOM 137 OE1 GLU C 10 9.603 -5.150 8.648 1.00 2.58 O ATOM 138 OE2 GLU C 10 11.078 -6.625 9.328 1.00 2.92 O ATOM 0 H GLU C 10 10.273 -6.670 3.734 1.00 0.94 H new ATOM 0 HA GLU C 10 9.849 -8.989 5.392 1.00 0.79 H new ATOM 0 HB2 GLU C 10 11.158 -7.095 6.165 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.811 -6.004 5.906 1.00 1.08 H new ATOM 0 HG2 GLU C 10 8.496 -7.259 7.620 1.00 1.88 H new ATOM 0 HG3 GLU C 10 9.885 -8.289 7.905 1.00 1.88 H new ATOM 145 N CYS C 11 7.405 -7.109 4.361 1.00 0.58 N ATOM 146 CA CYS C 11 5.975 -7.044 4.140 1.00 0.44 C ATOM 147 C CYS C 11 5.479 -8.366 3.566 1.00 0.37 C ATOM 148 O CYS C 11 5.627 -8.637 2.369 1.00 0.37 O ATOM 149 CB CYS C 11 5.681 -5.891 3.183 1.00 0.42 C ATOM 150 SG CYS C 11 3.937 -5.613 2.830 1.00 0.31 S ATOM 0 H CYS C 11 7.936 -6.432 3.814 1.00 0.58 H new ATOM 0 HA CYS C 11 5.455 -6.870 5.082 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.101 -4.976 3.602 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.200 -6.079 2.243 1.00 0.42 H new ATOM 155 N GLU C 12 4.893 -9.183 4.431 1.00 0.38 N ATOM 156 CA GLU C 12 4.498 -10.536 4.072 1.00 0.38 C ATOM 157 C GLU C 12 3.465 -10.527 2.962 1.00 0.32 C ATOM 158 O GLU C 12 3.513 -11.354 2.052 1.00 0.36 O ATOM 159 CB GLU C 12 3.930 -11.260 5.289 1.00 0.46 C ATOM 160 CG GLU C 12 3.597 -12.717 5.017 1.00 1.30 C ATOM 161 CD GLU C 12 2.888 -13.375 6.175 1.00 1.87 C ATOM 162 OE1 GLU C 12 3.523 -13.565 7.231 1.00 2.11 O ATOM 163 OE2 GLU C 12 1.691 -13.704 6.035 1.00 2.70 O ATOM 0 H GLU C 12 4.680 -8.928 5.395 1.00 0.38 H new ATOM 0 HA GLU C 12 5.386 -11.060 3.717 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.650 -11.205 6.105 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.030 -10.744 5.623 1.00 0.46 H new ATOM 0 HG2 GLU C 12 2.971 -12.783 4.127 1.00 1.30 H new ATOM 0 HG3 GLU C 12 4.516 -13.262 4.801 1.00 1.30 H new ATOM 170 N VAL C 13 2.545 -9.576 3.023 1.00 0.28 N ATOM 171 CA VAL C 13 1.456 -9.522 2.067 1.00 0.28 C ATOM 172 C VAL C 13 1.979 -9.273 0.652 1.00 0.22 C ATOM 173 O VAL C 13 1.555 -9.933 -0.289 1.00 0.22 O ATOM 174 CB VAL C 13 0.407 -8.458 2.465 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.044 -7.095 2.621 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.723 -8.396 1.454 1.00 0.90 C ATOM 0 H VAL C 13 2.533 -8.834 3.723 1.00 0.28 H new ATOM 0 HA VAL C 13 0.961 -10.493 2.077 1.00 0.28 H new ATOM 0 HB VAL C 13 -0.009 -8.756 3.427 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.282 -6.367 2.901 1.00 0.83 H new ATOM 0 HG12 VAL C 13 1.808 -7.137 3.397 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.501 -6.797 1.677 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.445 -7.639 1.761 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.321 -8.138 0.474 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -1.216 -9.367 1.400 1.00 0.90 H new ATOM 186 N CYS C 14 2.927 -8.350 0.506 1.00 0.22 N ATOM 187 CA CYS C 14 3.530 -8.090 -0.798 1.00 0.23 C ATOM 188 C CYS C 14 4.302 -9.305 -1.291 1.00 0.21 C ATOM 189 O CYS C 14 4.295 -9.619 -2.481 1.00 0.27 O ATOM 190 CB CYS C 14 4.449 -6.870 -0.743 1.00 0.31 C ATOM 191 SG CYS C 14 3.577 -5.294 -0.878 1.00 0.42 S ATOM 0 H CYS C 14 3.291 -7.775 1.266 1.00 0.22 H new ATOM 0 HA CYS C 14 2.723 -7.883 -1.500 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.005 -6.888 0.194 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.180 -6.941 -1.549 1.00 0.31 H new ATOM 196 N ARG C 15 4.948 -9.992 -0.362 1.00 0.21 N ATOM 197 CA ARG C 15 5.696 -11.200 -0.679 1.00 0.27 C ATOM 198 C ARG C 15 4.753 -12.306 -1.144 1.00 0.27 C ATOM 199 O ARG C 15 5.075 -13.085 -2.043 1.00 0.36 O ATOM 200 CB ARG C 15 6.483 -11.648 0.552 1.00 0.36 C ATOM 201 CG ARG C 15 7.251 -12.944 0.362 1.00 1.07 C ATOM 202 CD ARG C 15 7.998 -13.326 1.628 1.00 1.04 C ATOM 203 NE ARG C 15 8.767 -14.563 1.471 1.00 1.79 N ATOM 204 CZ ARG C 15 9.482 -15.120 2.446 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.526 -14.558 3.651 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.153 -16.240 2.215 1.00 3.06 N ATOM 0 H ARG C 15 4.970 -9.732 0.624 1.00 0.21 H new ATOM 0 HA ARG C 15 6.392 -10.988 -1.490 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.184 -10.860 0.828 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.793 -11.767 1.387 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.561 -13.742 0.088 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.957 -12.835 -0.462 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.671 -12.516 1.908 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.286 -13.445 2.445 1.00 1.04 H new ATOM 0 HE ARG C 15 8.754 -15.024 0.561 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.010 -13.697 3.831 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.075 -14.989 4.395 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.121 -16.673 1.292 1.00 3.06 H new ATOM 0 HH22 ARG C 15 10.702 -16.669 2.960 1.00 3.06 H new ATOM 220 N ASP C 16 3.583 -12.360 -0.524 1.00 0.25 N ATOM 221 CA ASP C 16 2.550 -13.327 -0.884 1.00 0.35 C ATOM 222 C ASP C 16 1.872 -12.955 -2.202 1.00 0.40 C ATOM 223 O ASP C 16 1.202 -13.778 -2.822 1.00 0.55 O ATOM 224 CB ASP C 16 1.516 -13.406 0.243 1.00 0.39 C ATOM 225 CG ASP C 16 0.425 -14.430 -0.012 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.675 -15.637 0.199 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.696 -14.031 -0.394 1.00 1.87 O ATOM 0 H ASP C 16 3.321 -11.738 0.241 1.00 0.25 H new ATOM 0 HA ASP C 16 3.019 -14.301 -1.021 1.00 0.35 H new ATOM 0 HB2 ASP C 16 2.024 -13.651 1.176 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.060 -12.425 0.377 1.00 0.39 H new ATOM 232 N GLY C 17 2.069 -11.720 -2.641 1.00 0.33 N ATOM 233 CA GLY C 17 1.468 -11.268 -3.881 1.00 0.42 C ATOM 234 C GLY C 17 0.200 -10.464 -3.662 1.00 0.37 C ATOM 235 O GLY C 17 -0.617 -10.321 -4.571 1.00 0.46 O ATOM 0 H GLY C 17 2.635 -11.021 -2.160 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.188 -10.660 -4.428 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.241 -12.132 -4.506 1.00 0.42 H new ATOM 239 N GLY C 18 0.032 -9.956 -2.449 1.00 0.27 N ATOM 240 CA GLY C 18 -1.112 -9.119 -2.137 1.00 0.30 C ATOM 241 C GLY C 18 -1.049 -7.767 -2.822 1.00 0.33 C ATOM 242 O GLY C 18 -0.035 -7.419 -3.436 1.00 0.41 O ATOM 0 H GLY C 18 0.672 -10.109 -1.670 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.026 -9.632 -2.437 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.168 -8.973 -1.058 1.00 0.30 H new ATOM 246 N GLU C 19 -2.122 -6.998 -2.707 1.00 0.44 N ATOM 247 CA GLU C 19 -2.221 -5.717 -3.392 1.00 0.55 C ATOM 248 C GLU C 19 -1.526 -4.611 -2.617 1.00 0.42 C ATOM 249 O GLU C 19 -1.131 -4.786 -1.460 1.00 0.45 O ATOM 250 CB GLU C 19 -3.682 -5.328 -3.603 1.00 0.83 C ATOM 251 CG GLU C 19 -4.469 -6.320 -4.434 1.00 1.15 C ATOM 252 CD GLU C 19 -3.783 -6.687 -5.733 1.00 1.59 C ATOM 253 OE1 GLU C 19 -3.181 -5.787 -6.354 1.00 1.93 O ATOM 254 OE2 GLU C 19 -3.820 -7.869 -6.130 1.00 2.16 O ATOM 0 H GLU C 19 -2.938 -7.239 -2.145 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.727 -5.835 -4.356 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.163 -5.221 -2.631 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.721 -4.352 -4.087 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.633 -7.225 -3.849 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -5.451 -5.901 -4.655 1.00 1.15 H new ATOM 261 N LEU C 20 -1.385 -3.472 -3.270 1.00 0.40 N ATOM 262 CA LEU C 20 -0.828 -2.292 -2.651 1.00 0.34 C ATOM 263 C LEU C 20 -1.773 -1.121 -2.905 1.00 0.31 C ATOM 264 O LEU C 20 -2.030 -0.757 -4.053 1.00 0.38 O ATOM 265 CB LEU C 20 0.566 -2.019 -3.222 1.00 0.40 C ATOM 266 CG LEU C 20 1.515 -1.224 -2.317 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.941 -1.345 -2.823 1.00 0.55 C ATOM 268 CD2 LEU C 20 1.115 0.242 -2.247 1.00 0.59 C ATOM 0 H LEU C 20 -1.655 -3.343 -4.245 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.723 -2.435 -1.576 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.035 -2.974 -3.458 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.453 -1.479 -4.162 1.00 0.40 H new ATOM 0 HG LEU C 20 1.449 -1.642 -1.313 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.607 -0.777 -2.174 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.240 -2.393 -2.822 1.00 0.55 H new ATOM 0 HD13 LEU C 20 3.002 -0.952 -3.838 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.808 0.778 -1.598 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.146 0.676 -3.247 1.00 0.59 H new ATOM 0 HD23 LEU C 20 0.105 0.325 -1.847 1.00 0.59 H new ATOM 280 N PHE C 21 -2.284 -0.536 -1.836 1.00 0.31 N ATOM 281 CA PHE C 21 -3.342 0.462 -1.945 1.00 0.32 C ATOM 282 C PHE C 21 -2.781 1.866 -1.766 1.00 0.29 C ATOM 283 O PHE C 21 -3.309 2.668 -0.994 1.00 0.35 O ATOM 284 CB PHE C 21 -4.435 0.178 -0.902 1.00 0.41 C ATOM 285 CG PHE C 21 -5.016 -1.206 -1.014 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.917 -1.516 -2.021 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.652 -2.201 -0.118 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.441 -2.788 -2.133 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.173 -3.476 -0.228 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.070 -3.769 -1.236 1.00 0.75 C ATOM 0 H PHE C 21 -1.986 -0.733 -0.881 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.780 0.401 -2.941 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.019 0.311 0.097 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.234 0.911 -1.014 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.212 -0.753 -2.726 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -3.953 -1.976 0.674 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.142 -3.016 -2.923 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -4.879 -4.243 0.474 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.481 -4.764 -1.322 1.00 0.75 H new ATOM 300 N CYS C 22 -1.711 2.162 -2.493 1.00 0.23 N ATOM 301 CA CYS C 22 -1.029 3.441 -2.365 1.00 0.23 C ATOM 302 C CYS C 22 -0.369 3.842 -3.676 1.00 0.20 C ATOM 303 O CYS C 22 -0.113 3.001 -4.538 1.00 0.25 O ATOM 304 CB CYS C 22 0.037 3.357 -1.271 1.00 0.33 C ATOM 305 SG CYS C 22 -0.626 3.166 0.406 1.00 0.77 S ATOM 0 H CYS C 22 -1.297 1.531 -3.179 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.772 4.194 -2.102 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.696 2.516 -1.486 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.649 4.258 -1.306 1.00 0.33 H new ATOM 310 N CYS C 23 -0.115 5.139 -3.818 1.00 0.20 N ATOM 311 CA CYS C 23 0.663 5.658 -4.933 1.00 0.21 C ATOM 312 C CYS C 23 2.140 5.380 -4.679 1.00 0.22 C ATOM 313 O CYS C 23 2.503 5.025 -3.558 1.00 0.24 O ATOM 314 CB CYS C 23 0.441 7.168 -5.069 1.00 0.22 C ATOM 315 SG CYS C 23 -1.279 7.674 -4.884 1.00 0.24 S ATOM 0 H CYS C 23 -0.441 5.854 -3.167 1.00 0.20 H new ATOM 0 HA CYS C 23 0.347 5.170 -5.855 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.043 7.683 -4.320 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.802 7.492 -6.045 1.00 0.22 H new ATOM 320 N ASP C 24 2.983 5.552 -5.691 1.00 0.25 N ATOM 321 CA ASP C 24 4.422 5.326 -5.534 1.00 0.29 C ATOM 322 C ASP C 24 4.963 6.122 -4.352 1.00 0.26 C ATOM 323 O ASP C 24 5.619 5.573 -3.467 1.00 0.28 O ATOM 324 CB ASP C 24 5.165 5.721 -6.815 1.00 0.37 C ATOM 325 CG ASP C 24 6.668 5.557 -6.699 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.167 4.423 -6.872 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.355 6.557 -6.407 1.00 2.23 O ATOM 0 H ASP C 24 2.700 5.846 -6.626 1.00 0.25 H new ATOM 0 HA ASP C 24 4.584 4.265 -5.344 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.801 5.112 -7.643 1.00 0.37 H new ATOM 0 HB3 ASP C 24 4.935 6.759 -7.057 1.00 0.37 H new ATOM 332 N THR C 25 4.632 7.406 -4.320 1.00 0.25 N ATOM 333 CA THR C 25 5.070 8.287 -3.248 1.00 0.26 C ATOM 334 C THR C 25 4.503 7.839 -1.898 1.00 0.20 C ATOM 335 O THR C 25 5.230 7.731 -0.912 1.00 0.23 O ATOM 336 CB THR C 25 4.640 9.740 -3.530 1.00 0.32 C ATOM 337 OG1 THR C 25 5.024 10.107 -4.863 1.00 0.75 O ATOM 338 CG2 THR C 25 5.273 10.702 -2.534 1.00 0.74 C ATOM 0 H THR C 25 4.058 7.862 -5.029 1.00 0.25 H new ATOM 0 HA THR C 25 6.158 8.236 -3.204 1.00 0.26 H new ATOM 0 HB THR C 25 3.557 9.802 -3.427 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.748 11.030 -5.040 1.00 0.75 H new ATOM 0 HG21 THR C 25 4.952 11.720 -2.757 1.00 0.74 H new ATOM 0 HG22 THR C 25 4.962 10.436 -1.524 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.359 10.640 -2.608 1.00 0.74 H new ATOM 346 N CYS C 26 3.205 7.557 -1.878 1.00 0.16 N ATOM 347 CA CYS C 26 2.508 7.175 -0.653 1.00 0.16 C ATOM 348 C CYS C 26 3.021 5.841 -0.095 1.00 0.16 C ATOM 349 O CYS C 26 3.112 5.658 1.119 1.00 0.21 O ATOM 350 CB CYS C 26 1.003 7.109 -0.933 1.00 0.17 C ATOM 351 SG CYS C 26 0.326 8.661 -1.572 1.00 0.20 S ATOM 0 H CYS C 26 2.608 7.586 -2.705 1.00 0.16 H new ATOM 0 HA CYS C 26 2.706 7.929 0.109 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.809 6.313 -1.651 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.481 6.844 -0.014 1.00 0.17 H new ATOM 356 N SER C 27 3.369 4.922 -0.986 1.00 0.16 N ATOM 357 CA SER C 27 3.875 3.614 -0.582 1.00 0.21 C ATOM 358 C SER C 27 5.277 3.736 0.011 1.00 0.22 C ATOM 359 O SER C 27 5.621 3.051 0.969 1.00 0.29 O ATOM 360 CB SER C 27 3.901 2.665 -1.782 1.00 0.26 C ATOM 361 OG SER C 27 4.240 1.344 -1.391 1.00 1.03 O ATOM 0 H SER C 27 3.311 5.057 -1.995 1.00 0.16 H new ATOM 0 HA SER C 27 3.208 3.211 0.180 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.925 2.663 -2.267 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.622 3.025 -2.517 1.00 0.26 H new ATOM 0 HG SER C 27 5.215 1.249 -1.372 1.00 1.03 H new ATOM 367 N ARG C 28 6.071 4.634 -0.552 1.00 0.20 N ATOM 368 CA ARG C 28 7.459 4.798 -0.145 1.00 0.25 C ATOM 369 C ARG C 28 7.573 5.339 1.273 1.00 0.23 C ATOM 370 O ARG C 28 8.573 5.112 1.955 1.00 0.31 O ATOM 371 CB ARG C 28 8.176 5.723 -1.123 1.00 0.33 C ATOM 372 CG ARG C 28 8.523 5.047 -2.439 1.00 0.42 C ATOM 373 CD ARG C 28 8.697 6.054 -3.565 1.00 0.57 C ATOM 374 NE ARG C 28 9.813 6.971 -3.346 1.00 1.30 N ATOM 375 CZ ARG C 28 10.289 7.781 -4.289 1.00 1.57 C ATOM 376 NH1 ARG C 28 9.739 7.785 -5.501 1.00 1.41 N ATOM 377 NH2 ARG C 28 11.307 8.588 -4.023 1.00 2.57 N ATOM 0 H ARG C 28 5.775 5.265 -1.297 1.00 0.20 H new ATOM 0 HA ARG C 28 7.931 3.816 -0.158 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.546 6.590 -1.322 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.090 6.093 -0.660 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.442 4.472 -2.321 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.736 4.340 -2.703 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.852 5.519 -4.502 1.00 0.57 H new ATOM 0 HD3 ARG C 28 7.778 6.629 -3.675 1.00 0.57 H new ATOM 0 HE ARG C 28 10.249 6.992 -2.424 1.00 1.30 H new ATOM 0 HH11 ARG C 28 8.953 7.168 -5.707 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.103 8.405 -6.224 1.00 1.41 H new ATOM 0 HH21 ARG C 28 11.728 8.589 -3.094 1.00 2.57 H new ATOM 0 HH22 ARG C 28 11.670 9.208 -4.748 1.00 2.57 H new ATOM 391 N VAL C 29 6.554 6.057 1.717 1.00 0.20 N ATOM 392 CA VAL C 29 6.570 6.634 3.051 1.00 0.25 C ATOM 393 C VAL C 29 5.811 5.777 4.065 1.00 0.22 C ATOM 394 O VAL C 29 6.279 5.588 5.189 1.00 0.31 O ATOM 395 CB VAL C 29 6.020 8.077 3.059 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.001 9.017 2.382 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.666 8.158 2.374 1.00 0.89 C ATOM 0 H VAL C 29 5.711 6.253 1.177 1.00 0.20 H new ATOM 0 HA VAL C 29 7.617 6.662 3.354 1.00 0.25 H new ATOM 0 HB VAL C 29 5.892 8.379 4.098 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.601 10.031 2.394 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.952 8.995 2.914 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.155 8.701 1.350 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.307 9.187 2.397 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.762 7.830 1.339 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.956 7.515 2.894 1.00 0.89 H new ATOM 407 N PHE C 30 4.654 5.247 3.679 1.00 0.15 N ATOM 408 CA PHE C 30 3.833 4.471 4.607 1.00 0.17 C ATOM 409 C PHE C 30 3.453 3.116 4.008 1.00 0.17 C ATOM 410 O PHE C 30 2.275 2.774 3.926 1.00 0.25 O ATOM 411 CB PHE C 30 2.556 5.237 4.984 1.00 0.20 C ATOM 412 CG PHE C 30 2.782 6.651 5.462 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.578 6.900 6.572 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.213 7.729 4.798 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.795 8.192 7.010 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.429 9.022 5.235 1.00 0.54 C ATOM 417 CZ PHE C 30 3.179 9.260 6.341 1.00 0.62 C ATOM 0 H PHE C 30 4.265 5.338 2.740 1.00 0.15 H new ATOM 0 HA PHE C 30 4.429 4.306 5.505 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.896 5.263 4.117 1.00 0.20 H new ATOM 0 HB3 PHE C 30 2.035 4.684 5.765 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.033 6.074 7.099 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.594 7.555 3.930 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.434 8.378 7.861 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.998 9.850 4.692 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.301 10.269 6.705 1.00 0.62 H new ATOM 427 N HIS C 31 4.457 2.352 3.595 1.00 0.17 N ATOM 428 CA HIS C 31 4.232 1.046 2.975 1.00 0.20 C ATOM 429 C HIS C 31 3.526 0.080 3.924 1.00 0.22 C ATOM 430 O HIS C 31 2.530 -0.528 3.561 1.00 0.25 O ATOM 431 CB HIS C 31 5.560 0.437 2.510 1.00 0.26 C ATOM 432 CG HIS C 31 5.417 -0.845 1.735 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.979 -0.915 0.429 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.690 -2.125 2.103 1.00 0.33 C ATOM 435 CE1 HIS C 31 4.998 -2.206 0.055 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.423 -2.982 1.036 1.00 0.37 N ATOM 0 H HIS C 31 5.440 2.613 3.677 1.00 0.17 H new ATOM 0 HA HIS C 31 3.584 1.205 2.113 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.083 1.166 1.891 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.187 0.252 3.383 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.691 -0.126 -0.151 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.057 -2.431 3.072 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.704 -2.563 -0.921 1.00 0.38 H new ATOM 444 N GLU C 32 4.019 -0.030 5.148 1.00 0.27 N ATOM 445 CA GLU C 32 3.523 -1.039 6.078 1.00 0.33 C ATOM 446 C GLU C 32 2.085 -0.735 6.488 1.00 0.35 C ATOM 447 O GLU C 32 1.245 -1.631 6.571 1.00 0.41 O ATOM 448 CB GLU C 32 4.427 -1.112 7.308 1.00 0.42 C ATOM 449 CG GLU C 32 5.867 -1.467 6.973 1.00 0.90 C ATOM 450 CD GLU C 32 6.773 -1.451 8.185 1.00 1.72 C ATOM 451 OE1 GLU C 32 7.337 -0.381 8.503 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.923 -2.504 8.833 1.00 2.15 O ATOM 0 H GLU C 32 4.760 0.564 5.522 1.00 0.27 H new ATOM 0 HA GLU C 32 3.536 -2.007 5.577 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.407 -0.152 7.823 1.00 0.42 H new ATOM 0 HB3 GLU C 32 4.028 -1.854 8.000 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.896 -2.457 6.517 1.00 0.90 H new ATOM 0 HG3 GLU C 32 6.247 -0.763 6.232 1.00 0.90 H new ATOM 459 N ASP C 33 1.812 0.539 6.719 1.00 0.35 N ATOM 460 CA ASP C 33 0.471 0.990 7.080 1.00 0.39 C ATOM 461 C ASP C 33 -0.480 0.858 5.896 1.00 0.38 C ATOM 462 O ASP C 33 -1.694 0.750 6.069 1.00 0.44 O ATOM 463 CB ASP C 33 0.501 2.447 7.548 1.00 0.42 C ATOM 464 CG ASP C 33 1.267 2.644 8.840 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.514 2.705 8.794 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.627 2.749 9.909 1.00 1.28 O ATOM 0 H ASP C 33 2.504 1.286 6.663 1.00 0.35 H new ATOM 0 HA ASP C 33 0.115 0.359 7.894 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.951 3.063 6.769 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.522 2.800 7.682 1.00 0.42 H new ATOM 471 N CYS C 34 0.085 0.867 4.699 1.00 0.32 N ATOM 472 CA CYS C 34 -0.692 0.839 3.463 1.00 0.34 C ATOM 473 C CYS C 34 -1.519 -0.439 3.337 1.00 0.45 C ATOM 474 O CYS C 34 -2.606 -0.434 2.762 1.00 0.71 O ATOM 475 CB CYS C 34 0.242 0.955 2.260 1.00 0.37 C ATOM 476 SG CYS C 34 -0.618 1.158 0.675 1.00 1.35 S ATOM 0 H CYS C 34 1.094 0.894 4.553 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.379 1.685 3.490 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.909 1.804 2.411 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.867 0.063 2.211 1.00 0.37 H new ATOM 481 N HIS C 35 -1.008 -1.531 3.885 1.00 0.36 N ATOM 482 CA HIS C 35 -1.666 -2.825 3.748 1.00 0.44 C ATOM 483 C HIS C 35 -2.551 -3.103 4.955 1.00 0.54 C ATOM 484 O HIS C 35 -2.889 -4.252 5.246 1.00 0.71 O ATOM 485 CB HIS C 35 -0.629 -3.941 3.588 1.00 0.37 C ATOM 486 CG HIS C 35 0.379 -3.673 2.510 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.267 -4.105 1.207 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.542 -2.983 2.574 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.349 -3.677 0.541 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.155 -2.988 1.330 1.00 0.39 N ATOM 0 H HIS C 35 -0.144 -1.549 4.427 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.290 -2.798 2.855 1.00 0.44 H new ATOM 0 HB2 HIS C 35 -0.108 -4.080 4.535 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -1.144 -4.876 3.368 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.501 -4.652 0.819 1.00 0.36 H new ATOM 0 HD2 HIS C 35 1.933 -2.502 3.459 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.538 -3.870 -0.505 1.00 0.38 H new ATOM 498 N ILE C 36 -2.910 -2.041 5.661 1.00 0.60 N ATOM 499 CA ILE C 36 -3.746 -2.147 6.843 1.00 0.78 C ATOM 500 C ILE C 36 -4.855 -1.095 6.798 1.00 0.98 C ATOM 501 O ILE C 36 -4.582 0.097 6.930 1.00 1.18 O ATOM 502 CB ILE C 36 -2.916 -1.951 8.135 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.771 -2.970 8.202 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.807 -2.071 9.364 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.862 -2.795 9.403 1.00 1.31 C ATOM 0 H ILE C 36 -2.631 -1.087 5.431 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.182 -3.146 6.853 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.484 -0.950 8.116 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.193 -3.975 8.221 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.175 -2.892 7.293 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.207 -1.931 10.263 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.586 -1.309 9.325 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.267 -3.059 9.385 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.078 -3.552 9.379 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.410 -1.804 9.376 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.444 -2.903 10.318 1.00 1.31 H new ATOM 517 N PRO C 37 -6.122 -1.495 6.582 1.00 1.05 N ATOM 518 CA PRO C 37 -6.518 -2.877 6.311 1.00 0.99 C ATOM 519 C PRO C 37 -6.545 -3.192 4.812 1.00 1.12 C ATOM 520 O PRO C 37 -6.833 -2.320 3.990 1.00 1.33 O ATOM 521 CB PRO C 37 -7.932 -2.916 6.886 1.00 1.21 C ATOM 522 CG PRO C 37 -8.477 -1.548 6.633 1.00 1.36 C ATOM 523 CD PRO C 37 -7.294 -0.603 6.609 1.00 1.37 C ATOM 0 HA PRO C 37 -5.830 -3.607 6.737 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.537 -3.681 6.399 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.921 -3.148 7.951 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.017 -1.516 5.686 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -9.184 -1.263 7.413 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.321 0.047 5.734 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.283 0.044 7.486 1.00 1.37 H new ATOM 531 N PRO C 38 -6.239 -4.439 4.432 1.00 1.25 N ATOM 532 CA PRO C 38 -6.283 -4.861 3.037 1.00 1.62 C ATOM 533 C PRO C 38 -7.705 -5.195 2.585 1.00 1.90 C ATOM 534 O PRO C 38 -8.270 -6.219 2.977 1.00 2.49 O ATOM 535 CB PRO C 38 -5.395 -6.105 3.023 1.00 1.84 C ATOM 536 CG PRO C 38 -5.517 -6.681 4.396 1.00 1.65 C ATOM 537 CD PRO C 38 -5.818 -5.530 5.331 1.00 1.28 C ATOM 0 HA PRO C 38 -5.948 -4.081 2.353 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -5.724 -6.817 2.266 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.361 -5.849 2.792 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.312 -7.426 4.433 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.595 -7.184 4.687 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.604 -5.788 6.041 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.941 -5.250 5.914 1.00 1.28 H new ATOM 545 N VAL C 39 -8.289 -4.322 1.776 1.00 1.84 N ATOM 546 CA VAL C 39 -9.648 -4.525 1.293 1.00 2.19 C ATOM 547 C VAL C 39 -9.682 -5.531 0.140 1.00 2.54 C ATOM 548 O VAL C 39 -8.829 -5.514 -0.745 1.00 3.09 O ATOM 549 CB VAL C 39 -10.301 -3.195 0.852 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.550 -2.301 2.058 1.00 3.38 C ATOM 551 CG2 VAL C 39 -9.434 -2.474 -0.169 1.00 3.37 C ATOM 0 H VAL C 39 -7.844 -3.468 1.441 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.224 -4.929 2.126 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.257 -3.427 0.383 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -11.010 -1.369 1.731 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -11.216 -2.809 2.756 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -9.603 -2.084 2.552 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -9.916 -1.542 -0.462 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -8.460 -2.256 0.270 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -9.303 -3.107 -1.047 1.00 3.37 H new ATOM 561 N GLU C 40 -10.672 -6.411 0.170 1.00 2.95 N ATOM 562 CA GLU C 40 -10.810 -7.459 -0.833 1.00 3.83 C ATOM 563 C GLU C 40 -11.841 -7.050 -1.886 1.00 4.07 C ATOM 564 O GLU C 40 -11.983 -7.690 -2.927 1.00 4.86 O ATOM 565 CB GLU C 40 -11.226 -8.769 -0.146 1.00 4.77 C ATOM 566 CG GLU C 40 -11.271 -9.980 -1.068 1.00 5.29 C ATOM 567 CD GLU C 40 -9.940 -10.261 -1.732 1.00 5.77 C ATOM 568 OE1 GLU C 40 -8.997 -10.686 -1.034 1.00 6.17 O ATOM 569 OE2 GLU C 40 -9.830 -10.062 -2.959 1.00 6.04 O ATOM 0 H GLU C 40 -11.399 -6.420 0.886 1.00 2.95 H new ATOM 0 HA GLU C 40 -9.854 -7.610 -1.335 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -10.531 -8.974 0.668 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -12.210 -8.633 0.302 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -11.579 -10.855 -0.496 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -12.028 -9.819 -1.836 1.00 5.29 H new ATOM 576 N ALA C 41 -12.553 -5.965 -1.612 1.00 3.75 N ATOM 577 CA ALA C 41 -13.587 -5.480 -2.519 1.00 4.31 C ATOM 578 C ALA C 41 -13.020 -4.516 -3.558 1.00 3.91 C ATOM 579 O ALA C 41 -13.730 -4.081 -4.463 1.00 4.35 O ATOM 580 CB ALA C 41 -14.701 -4.807 -1.733 1.00 5.04 C ATOM 0 H ALA C 41 -12.434 -5.403 -0.769 1.00 3.75 H new ATOM 0 HA ALA C 41 -13.991 -6.341 -3.051 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -15.467 -4.449 -2.421 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -15.142 -5.524 -1.040 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -14.294 -3.965 -1.173 1.00 5.04 H new ATOM 586 N GLU C 42 -11.744 -4.185 -3.428 1.00 3.45 N ATOM 587 CA GLU C 42 -11.109 -3.228 -4.327 1.00 3.39 C ATOM 588 C GLU C 42 -9.756 -3.753 -4.799 1.00 3.01 C ATOM 589 O GLU C 42 -8.707 -3.279 -4.368 1.00 3.48 O ATOM 590 CB GLU C 42 -10.944 -1.870 -3.633 1.00 3.87 C ATOM 591 CG GLU C 42 -12.263 -1.245 -3.203 1.00 4.45 C ATOM 592 CD GLU C 42 -12.091 0.095 -2.521 1.00 4.95 C ATOM 593 OE1 GLU C 42 -11.894 0.118 -1.290 1.00 5.25 O ATOM 594 OE2 GLU C 42 -12.169 1.134 -3.207 1.00 5.36 O ATOM 0 H GLU C 42 -11.127 -4.564 -2.710 1.00 3.45 H new ATOM 0 HA GLU C 42 -11.750 -3.096 -5.199 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -10.307 -1.993 -2.757 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -10.430 -1.186 -4.308 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -12.902 -1.121 -4.078 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -12.778 -1.927 -2.526 1.00 4.45 H new ATOM 601 N ARG C 43 -9.793 -4.751 -5.672 1.00 2.70 N ATOM 602 CA ARG C 43 -8.572 -5.348 -6.204 1.00 2.78 C ATOM 603 C ARG C 43 -8.107 -4.603 -7.451 1.00 2.37 C ATOM 604 O ARG C 43 -6.932 -4.250 -7.576 1.00 2.81 O ATOM 605 CB ARG C 43 -8.794 -6.826 -6.548 1.00 3.51 C ATOM 606 CG ARG C 43 -9.305 -7.666 -5.387 1.00 4.14 C ATOM 607 CD ARG C 43 -8.324 -7.692 -4.226 1.00 4.90 C ATOM 608 NE ARG C 43 -7.001 -8.171 -4.630 1.00 5.50 N ATOM 609 CZ ARG C 43 -6.469 -9.331 -4.243 1.00 6.34 C ATOM 610 NH1 ARG C 43 -7.180 -10.193 -3.525 1.00 6.70 N ATOM 611 NH2 ARG C 43 -5.227 -9.638 -4.595 1.00 7.08 N ATOM 0 H ARG C 43 -10.655 -5.165 -6.028 1.00 2.70 H new ATOM 0 HA ARG C 43 -7.804 -5.273 -5.435 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -9.505 -6.893 -7.371 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -7.855 -7.250 -6.903 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -10.261 -7.268 -5.045 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -9.488 -8.684 -5.730 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -8.233 -6.690 -3.807 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -8.715 -8.334 -3.436 1.00 4.90 H new ATOM 0 HE ARG C 43 -6.449 -7.578 -5.249 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -8.141 -9.970 -3.265 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -6.765 -11.078 -3.233 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -4.682 -8.987 -5.160 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -4.818 -10.525 -4.300 1.00 7.08 H new ATOM 625 N THR C 44 -9.032 -4.373 -8.374 1.00 2.06 N ATOM 626 CA THR C 44 -8.715 -3.696 -9.619 1.00 2.06 C ATOM 627 C THR C 44 -9.773 -2.645 -9.956 1.00 2.16 C ATOM 628 O THR C 44 -10.963 -2.959 -10.036 1.00 2.44 O ATOM 629 CB THR C 44 -8.602 -4.700 -10.788 1.00 2.52 C ATOM 630 OG1 THR C 44 -9.723 -5.594 -10.777 1.00 2.71 O ATOM 631 CG2 THR C 44 -7.310 -5.505 -10.711 1.00 3.35 C ATOM 0 H THR C 44 -10.010 -4.647 -8.281 1.00 2.06 H new ATOM 0 HA THR C 44 -7.753 -3.203 -9.481 1.00 2.06 H new ATOM 0 HB THR C 44 -8.594 -4.128 -11.716 1.00 2.52 H new ATOM 0 HG1 THR C 44 -10.549 -5.082 -10.648 1.00 2.71 H new ATOM 0 HG21 THR C 44 -7.264 -6.201 -11.549 1.00 3.35 H new ATOM 0 HG22 THR C 44 -6.457 -4.828 -10.754 1.00 3.35 H new ATOM 0 HG23 THR C 44 -7.284 -6.062 -9.775 1.00 3.35 H new ATOM 639 N PRO C 45 -9.367 -1.375 -10.125 1.00 2.33 N ATOM 640 CA PRO C 45 -7.982 -0.937 -9.925 1.00 2.39 C ATOM 641 C PRO C 45 -7.655 -0.771 -8.442 1.00 2.07 C ATOM 642 O PRO C 45 -8.510 -1.000 -7.586 1.00 2.57 O ATOM 643 CB PRO C 45 -7.944 0.418 -10.632 1.00 3.07 C ATOM 644 CG PRO C 45 -9.330 0.946 -10.486 1.00 3.27 C ATOM 645 CD PRO C 45 -10.240 -0.260 -10.539 1.00 2.88 C ATOM 0 HA PRO C 45 -7.256 -1.654 -10.308 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -7.213 1.085 -10.175 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -7.667 0.312 -11.681 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -9.447 1.482 -9.544 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -9.566 1.649 -11.285 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -11.092 -0.148 -9.869 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -10.641 -0.416 -11.541 1.00 2.88 H new ATOM 653 N TRP C 46 -6.427 -0.372 -8.137 1.00 1.46 N ATOM 654 CA TRP C 46 -6.035 -0.140 -6.754 1.00 1.16 C ATOM 655 C TRP C 46 -6.638 1.169 -6.250 1.00 0.93 C ATOM 656 O TRP C 46 -7.118 1.986 -7.040 1.00 1.34 O ATOM 657 CB TRP C 46 -4.501 -0.122 -6.606 1.00 1.27 C ATOM 658 CG TRP C 46 -3.802 0.805 -7.558 1.00 1.17 C ATOM 659 CD1 TRP C 46 -3.316 0.488 -8.795 1.00 1.48 C ATOM 660 CD2 TRP C 46 -3.501 2.193 -7.352 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.736 1.592 -9.369 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.837 2.652 -8.506 1.00 1.34 C ATOM 663 CE3 TRP C 46 -3.731 3.094 -6.306 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.402 3.968 -8.642 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -3.298 4.399 -6.444 1.00 1.14 C ATOM 666 CH2 TRP C 46 -2.640 4.825 -7.603 1.00 1.35 C ATOM 0 H TRP C 46 -5.691 -0.204 -8.823 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.418 -0.961 -6.148 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -4.249 0.166 -5.585 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -4.121 -1.133 -6.755 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -3.379 -0.488 -9.254 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -2.300 1.619 -10.291 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -4.238 2.775 -5.407 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.895 4.300 -9.536 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -3.471 5.103 -5.643 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.313 5.852 -7.679 1.00 1.35 H new ATOM 677 N ASN C 47 -6.623 1.364 -4.942 1.00 0.83 N ATOM 678 CA ASN C 47 -7.178 2.568 -4.343 1.00 0.68 C ATOM 679 C ASN C 47 -6.285 3.042 -3.208 1.00 0.56 C ATOM 680 O ASN C 47 -6.107 2.333 -2.222 1.00 0.75 O ATOM 681 CB ASN C 47 -8.591 2.297 -3.818 1.00 0.92 C ATOM 682 CG ASN C 47 -9.225 3.519 -3.182 1.00 1.64 C ATOM 683 OD1 ASN C 47 -9.099 3.746 -1.979 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.923 4.307 -3.982 1.00 2.18 N ATOM 0 H ASN C 47 -6.231 0.702 -4.272 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.230 3.346 -5.104 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.219 1.953 -4.640 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.553 1.490 -3.086 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -10.381 5.138 -3.607 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -10.004 4.084 -4.974 1.00 2.18 H new ATOM 691 N CYS C 48 -5.715 4.230 -3.351 1.00 0.39 N ATOM 692 CA CYS C 48 -4.834 4.766 -2.328 1.00 0.28 C ATOM 693 C CYS C 48 -5.647 5.265 -1.145 1.00 0.25 C ATOM 694 O CYS C 48 -6.241 6.342 -1.200 1.00 0.27 O ATOM 695 CB CYS C 48 -3.965 5.896 -2.883 1.00 0.24 C ATOM 696 SG CYS C 48 -2.800 6.600 -1.685 1.00 0.19 S ATOM 0 H CYS C 48 -5.847 4.836 -4.161 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.175 3.964 -1.996 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.405 5.520 -3.739 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.614 6.691 -3.251 1.00 0.24 H new ATOM 701 N ILE C 49 -5.660 4.480 -0.077 1.00 0.27 N ATOM 702 CA ILE C 49 -6.432 4.814 1.115 1.00 0.34 C ATOM 703 C ILE C 49 -5.984 6.142 1.721 1.00 0.35 C ATOM 704 O ILE C 49 -6.770 6.827 2.373 1.00 0.46 O ATOM 705 CB ILE C 49 -6.354 3.700 2.189 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.895 3.313 2.481 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.166 2.483 1.755 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.750 2.189 3.486 1.00 0.47 C ATOM 0 H ILE C 49 -5.143 3.603 -0.010 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.469 4.907 0.791 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.784 4.087 3.113 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.413 3.018 1.549 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.363 4.190 2.851 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.100 1.710 2.521 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.208 2.771 1.618 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.770 2.098 0.815 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.693 1.973 3.640 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.201 2.487 4.433 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.252 1.297 3.110 1.00 0.47 H new ATOM 720 N PHE C 50 -4.728 6.511 1.495 1.00 0.30 N ATOM 721 CA PHE C 50 -4.209 7.773 2.010 1.00 0.37 C ATOM 722 C PHE C 50 -4.724 8.958 1.199 1.00 0.40 C ATOM 723 O PHE C 50 -5.127 9.966 1.763 1.00 0.57 O ATOM 724 CB PHE C 50 -2.677 7.763 2.045 1.00 0.39 C ATOM 725 CG PHE C 50 -2.128 6.738 3.000 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.142 6.971 4.366 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.614 5.538 2.536 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.657 6.029 5.250 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.125 4.593 3.417 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.148 4.838 4.774 1.00 0.89 C ATOM 0 H PHE C 50 -4.055 5.959 0.963 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.572 7.886 3.032 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.295 7.563 1.044 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.317 8.751 2.332 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.538 7.902 4.744 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.595 5.339 1.475 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.676 6.223 6.312 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.725 3.662 3.043 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.768 4.099 5.463 1.00 0.89 H new ATOM 740 N CYS C 51 -4.721 8.834 -0.121 1.00 0.27 N ATOM 741 CA CYS C 51 -5.230 9.903 -0.977 1.00 0.31 C ATOM 742 C CYS C 51 -6.759 9.936 -0.960 1.00 0.46 C ATOM 743 O CYS C 51 -7.375 10.972 -1.217 1.00 0.57 O ATOM 744 CB CYS C 51 -4.705 9.758 -2.406 1.00 0.24 C ATOM 745 SG CYS C 51 -2.963 10.207 -2.593 1.00 0.29 S ATOM 0 H CYS C 51 -4.376 8.014 -0.621 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.867 10.851 -0.580 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.841 8.726 -2.730 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.305 10.382 -3.068 1.00 0.24 H new ATOM 750 N ARG C 52 -7.361 8.789 -0.671 1.00 0.53 N ATOM 751 CA ARG C 52 -8.807 8.683 -0.525 1.00 0.75 C ATOM 752 C ARG C 52 -9.279 9.498 0.676 1.00 0.88 C ATOM 753 O ARG C 52 -10.372 10.066 0.673 1.00 1.08 O ATOM 754 CB ARG C 52 -9.188 7.212 -0.353 1.00 0.91 C ATOM 755 CG ARG C 52 -10.682 6.942 -0.344 1.00 1.41 C ATOM 756 CD ARG C 52 -10.949 5.459 -0.170 1.00 1.99 C ATOM 757 NE ARG C 52 -12.359 5.120 -0.333 1.00 2.73 N ATOM 758 CZ ARG C 52 -12.780 3.960 -0.828 1.00 3.62 C ATOM 759 NH1 ARG C 52 -11.901 3.040 -1.204 1.00 3.97 N ATOM 760 NH2 ARG C 52 -14.078 3.721 -0.946 1.00 4.55 N ATOM 0 H ARG C 52 -6.863 7.910 -0.532 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.291 9.080 -1.417 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.733 6.636 -1.159 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -8.761 6.847 0.581 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -11.154 7.501 0.464 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.127 7.292 -1.276 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -10.358 4.900 -0.896 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.616 5.147 0.820 1.00 1.99 H new ATOM 0 HE ARG C 52 -13.058 5.808 -0.053 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -10.902 3.222 -1.113 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -12.225 2.150 -1.584 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -14.755 4.427 -0.657 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -14.400 2.831 -1.326 1.00 4.55 H new ATOM 774 N MET C 53 -8.431 9.565 1.690 1.00 0.86 N ATOM 775 CA MET C 53 -8.743 10.293 2.910 1.00 1.07 C ATOM 776 C MET C 53 -7.965 11.605 2.954 1.00 1.75 C ATOM 777 O MET C 53 -6.768 11.614 3.236 1.00 2.25 O ATOM 778 CB MET C 53 -8.399 9.440 4.139 1.00 1.66 C ATOM 779 CG MET C 53 -9.255 8.188 4.274 1.00 2.21 C ATOM 780 SD MET C 53 -8.597 7.011 5.475 1.00 3.38 S ATOM 781 CE MET C 53 -8.478 8.033 6.943 1.00 3.99 C ATOM 0 H MET C 53 -7.513 9.120 1.691 1.00 0.86 H new ATOM 0 HA MET C 53 -9.810 10.514 2.920 1.00 1.07 H new ATOM 0 HB2 MET C 53 -7.350 9.148 4.086 1.00 1.66 H new ATOM 0 HB3 MET C 53 -8.516 10.048 5.036 1.00 1.66 H new ATOM 0 HG2 MET C 53 -10.264 8.475 4.569 1.00 2.21 H new ATOM 0 HG3 MET C 53 -9.334 7.701 3.302 1.00 2.21 H new ATOM 0 HE1 MET C 53 -8.257 7.405 7.806 1.00 3.99 H new ATOM 0 HE2 MET C 53 -7.681 8.765 6.813 1.00 3.99 H new ATOM 0 HE3 MET C 53 -9.423 8.551 7.103 1.00 3.99 H new ATOM 791 N LYS C 54 -8.645 12.717 2.686 1.00 2.39 N ATOM 792 CA LYS C 54 -7.999 14.031 2.689 1.00 3.47 C ATOM 793 C LYS C 54 -7.762 14.527 4.116 1.00 4.06 C ATOM 794 O LYS C 54 -7.447 15.697 4.337 1.00 4.54 O ATOM 795 CB LYS C 54 -8.844 15.052 1.917 1.00 4.30 C ATOM 796 CG LYS C 54 -10.216 15.299 2.525 1.00 4.89 C ATOM 797 CD LYS C 54 -10.982 16.364 1.761 1.00 5.90 C ATOM 798 CE LYS C 54 -12.321 16.677 2.419 1.00 6.69 C ATOM 799 NZ LYS C 54 -13.258 15.520 2.382 1.00 7.40 N ATOM 0 H LYS C 54 -9.640 12.737 2.464 1.00 2.39 H new ATOM 0 HA LYS C 54 -7.033 13.924 2.195 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -8.302 15.997 1.870 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -8.969 14.705 0.891 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -10.787 14.370 2.527 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -10.104 15.606 3.565 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -10.383 17.273 1.705 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -11.149 16.028 0.738 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -12.153 16.972 3.455 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -12.780 17.528 1.916 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -14.181 15.808 2.764 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -13.375 15.199 1.400 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -12.873 14.743 2.956 1.00 7.40 H new ATOM 813 N GLU C 55 -7.913 13.628 5.074 1.00 4.51 N ATOM 814 CA GLU C 55 -7.724 13.947 6.474 1.00 5.50 C ATOM 815 C GLU C 55 -7.220 12.716 7.214 1.00 6.29 C ATOM 816 O GLU C 55 -7.542 11.584 6.841 1.00 6.66 O ATOM 817 CB GLU C 55 -9.039 14.440 7.089 1.00 5.86 C ATOM 818 CG GLU C 55 -8.953 14.734 8.579 1.00 6.37 C ATOM 819 CD GLU C 55 -7.966 15.835 8.907 1.00 7.01 C ATOM 820 OE1 GLU C 55 -6.749 15.599 8.785 1.00 7.31 O ATOM 821 OE2 GLU C 55 -8.402 16.948 9.269 1.00 7.46 O ATOM 0 H GLU C 55 -8.170 12.656 4.900 1.00 4.51 H new ATOM 0 HA GLU C 55 -6.985 14.743 6.563 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -9.355 15.344 6.568 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -9.811 13.689 6.921 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -9.940 15.017 8.946 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -8.665 13.825 9.107 1.00 6.37 H new ATOM 828 N SER C 56 -6.428 12.935 8.246 1.00 6.83 N ATOM 829 CA SER C 56 -5.872 11.848 9.029 1.00 7.85 C ATOM 830 C SER C 56 -5.842 12.228 10.506 1.00 8.84 C ATOM 831 O SER C 56 -4.790 12.693 10.987 1.00 9.19 O ATOM 832 CB SER C 56 -4.468 11.510 8.521 1.00 8.01 C ATOM 833 OG SER C 56 -4.493 11.192 7.135 1.00 8.31 O ATOM 834 OXT SER C 56 -6.886 12.086 11.179 1.00 9.43 O ATOM 0 H SER C 56 -6.153 13.864 8.564 1.00 6.83 H new ATOM 0 HA SER C 56 -6.501 10.964 8.919 1.00 7.85 H new ATOM 0 HB2 SER C 56 -3.802 12.355 8.692 1.00 8.01 H new ATOM 0 HB3 SER C 56 -4.066 10.668 9.084 1.00 8.01 H new ATOM 0 HG SER C 56 -3.585 10.981 6.831 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.659 8.309 -2.703 1.00 0.21 ZN HETATM 842 ZN ZN C 102 3.776 -4.127 1.088 1.00 0.33 ZN