USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 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 -137:sc= -0.0862 USER MOD Set 1.2: C 31 HIS : no HE2:sc= -1.45 K(o=-1.5,f=-8.5!) USER MOD Single : C 1 GLY N :NH3+ 169:sc= 1.24 (180deg=0.863) USER MOD Single : C 3 MET CE :methyl -159:sc= -0.222 (180deg=-0.9) USER MOD Single : C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 7 ASN : amide:sc= -0.007 X(o=-0.007,f=-0.48) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0.00232 USER MOD Single : C 35 HIS : no HE2:sc= -4.49! C(o=-4.5!,f=-4.6!) USER MOD Single : C 44 THR OG1 : rot -80:sc= -2.35! USER MOD Single : C 47 ASN : amide:sc=-0.00516 X(o=-0.0052,f=-0.0052) USER MOD Single : C 53 MET CE :methyl 160:sc= -0.145 (180deg=-0.631) USER MOD Single : C 54 LYS NZ :NH3+ 173:sc=-0.00913 (180deg=-0.0972) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 18.436 -0.555 4.639 1.00 9.72 N ATOM 2 CA GLY C 1 19.687 -1.225 5.059 1.00 9.27 C ATOM 3 C GLY C 1 20.742 -1.196 3.973 1.00 8.70 C ATOM 4 O GLY C 1 20.755 -0.292 3.134 1.00 8.65 O ATOM 0 H1 GLY C 1 17.685 -0.757 5.330 1.00 9.72 H new ATOM 0 H2 GLY C 1 18.592 0.472 4.588 1.00 9.72 H new ATOM 0 H3 GLY C 1 18.150 -0.908 3.704 1.00 9.72 H new ATOM 0 HA2 GLY C 1 20.075 -0.739 5.954 1.00 9.27 H new ATOM 0 HA3 GLY C 1 19.471 -2.259 5.327 1.00 9.27 H new ATOM 10 N ALA C 2 21.610 -2.201 3.967 1.00 8.53 N ATOM 11 CA ALA C 2 22.725 -2.253 3.026 1.00 8.31 C ATOM 12 C ALA C 2 22.265 -2.688 1.639 1.00 7.77 C ATOM 13 O ALA C 2 23.012 -2.591 0.667 1.00 7.87 O ATOM 14 CB ALA C 2 23.804 -3.193 3.543 1.00 9.32 C ATOM 0 H ALA C 2 21.563 -2.995 4.606 1.00 8.53 H new ATOM 0 HA ALA C 2 23.138 -1.248 2.940 1.00 8.31 H new ATOM 0 HB1 ALA C 2 24.630 -3.224 2.833 1.00 9.32 H new ATOM 0 HB2 ALA C 2 24.167 -2.836 4.507 1.00 9.32 H new ATOM 0 HB3 ALA C 2 23.389 -4.194 3.660 1.00 9.32 H new ATOM 20 N MET C 3 21.033 -3.166 1.555 1.00 7.49 N ATOM 21 CA MET C 3 20.464 -3.599 0.287 1.00 7.30 C ATOM 22 C MET C 3 19.546 -2.514 -0.268 1.00 6.70 C ATOM 23 O MET C 3 18.856 -2.703 -1.268 1.00 6.89 O ATOM 24 CB MET C 3 19.692 -4.909 0.480 1.00 7.75 C ATOM 25 CG MET C 3 19.342 -5.621 -0.818 1.00 7.94 C ATOM 26 SD MET C 3 18.470 -7.177 -0.546 1.00 9.10 S ATOM 27 CE MET C 3 19.674 -8.074 0.434 1.00 9.26 C ATOM 0 H MET C 3 20.405 -3.264 2.353 1.00 7.49 H new ATOM 0 HA MET C 3 21.269 -3.772 -0.427 1.00 7.30 H new ATOM 0 HB2 MET C 3 20.286 -5.580 1.101 1.00 7.75 H new ATOM 0 HB3 MET C 3 18.772 -4.699 1.026 1.00 7.75 H new ATOM 0 HG2 MET C 3 18.724 -4.966 -1.432 1.00 7.94 H new ATOM 0 HG3 MET C 3 20.256 -5.815 -1.379 1.00 7.94 H new ATOM 0 HE1 MET C 3 19.471 -9.143 0.371 1.00 9.26 H new ATOM 0 HE2 MET C 3 20.675 -7.872 0.054 1.00 9.26 H new ATOM 0 HE3 MET C 3 19.609 -7.753 1.474 1.00 9.26 H new ATOM 37 N GLY C 4 19.548 -1.367 0.394 1.00 6.28 N ATOM 38 CA GLY C 4 18.705 -0.268 -0.022 1.00 5.98 C ATOM 39 C GLY C 4 17.665 0.059 1.023 1.00 5.54 C ATOM 40 O GLY C 4 17.569 -0.625 2.043 1.00 5.78 O ATOM 0 H GLY C 4 20.122 -1.178 1.216 1.00 6.28 H new ATOM 0 HA2 GLY C 4 19.320 0.612 -0.212 1.00 5.98 H new ATOM 0 HA3 GLY C 4 18.212 -0.521 -0.961 1.00 5.98 H new ATOM 44 N MET C 5 16.885 1.097 0.780 1.00 5.20 N ATOM 45 CA MET C 5 15.854 1.503 1.723 1.00 5.05 C ATOM 46 C MET C 5 14.508 0.898 1.342 1.00 4.43 C ATOM 47 O MET C 5 13.662 0.641 2.200 1.00 4.40 O ATOM 48 CB MET C 5 15.761 3.030 1.774 1.00 5.60 C ATOM 49 CG MET C 5 14.802 3.558 2.829 1.00 5.93 C ATOM 50 SD MET C 5 14.879 5.353 2.993 1.00 6.97 S ATOM 51 CE MET C 5 13.663 5.628 4.278 1.00 7.52 C ATOM 0 H MET C 5 16.944 1.674 -0.059 1.00 5.20 H new ATOM 0 HA MET C 5 16.123 1.135 2.713 1.00 5.05 H new ATOM 0 HB2 MET C 5 16.754 3.438 1.964 1.00 5.60 H new ATOM 0 HB3 MET C 5 15.447 3.397 0.797 1.00 5.60 H new ATOM 0 HG2 MET C 5 13.785 3.263 2.572 1.00 5.93 H new ATOM 0 HG3 MET C 5 15.034 3.098 3.790 1.00 5.93 H new ATOM 0 HE1 MET C 5 13.595 6.695 4.492 1.00 7.52 H new ATOM 0 HE2 MET C 5 12.692 5.262 3.944 1.00 7.52 H new ATOM 0 HE3 MET C 5 13.961 5.095 5.181 1.00 7.52 H new ATOM 61 N ARG C 6 14.323 0.647 0.055 1.00 4.24 N ATOM 62 CA ARG C 6 13.069 0.103 -0.437 1.00 3.84 C ATOM 63 C ARG C 6 13.224 -1.364 -0.834 1.00 3.44 C ATOM 64 O ARG C 6 13.490 -1.686 -1.995 1.00 3.62 O ATOM 65 CB ARG C 6 12.561 0.917 -1.631 1.00 4.42 C ATOM 66 CG ARG C 6 11.224 0.440 -2.183 1.00 4.83 C ATOM 67 CD ARG C 6 10.035 1.073 -1.473 1.00 5.12 C ATOM 68 NE ARG C 6 9.996 0.797 -0.035 1.00 5.50 N ATOM 69 CZ ARG C 6 8.989 1.161 0.754 1.00 6.05 C ATOM 70 NH1 ARG C 6 7.898 1.691 0.220 1.00 6.23 N ATOM 71 NH2 ARG C 6 9.060 0.965 2.066 1.00 6.70 N ATOM 0 H ARG C 6 15.025 0.812 -0.666 1.00 4.24 H new ATOM 0 HA ARG C 6 12.340 0.166 0.370 1.00 3.84 H new ATOM 0 HB2 ARG C 6 12.467 1.961 -1.332 1.00 4.42 H new ATOM 0 HB3 ARG C 6 13.305 0.879 -2.427 1.00 4.42 H new ATOM 0 HG2 ARG C 6 11.172 0.671 -3.247 1.00 4.83 H new ATOM 0 HG3 ARG C 6 11.163 -0.644 -2.089 1.00 4.83 H new ATOM 0 HD2 ARG C 6 10.063 2.152 -1.627 1.00 5.12 H new ATOM 0 HD3 ARG C 6 9.114 0.710 -1.929 1.00 5.12 H new ATOM 0 HE ARG C 6 10.782 0.300 0.383 1.00 5.50 H new ATOM 0 HH11 ARG C 6 7.834 1.817 -0.790 1.00 6.23 H new ATOM 0 HH12 ARG C 6 7.122 1.972 0.819 1.00 6.23 H new ATOM 0 HH21 ARG C 6 9.890 0.533 2.473 1.00 6.70 H new ATOM 0 HH22 ARG C 6 8.285 1.246 2.666 1.00 6.70 H new ATOM 85 N ASN C 7 13.068 -2.248 0.136 1.00 3.12 N ATOM 86 CA ASN C 7 13.077 -3.680 -0.124 1.00 2.89 C ATOM 87 C ASN C 7 11.747 -4.281 0.293 1.00 2.41 C ATOM 88 O ASN C 7 11.334 -4.158 1.448 1.00 2.30 O ATOM 89 CB ASN C 7 14.217 -4.385 0.624 1.00 3.14 C ATOM 90 CG ASN C 7 15.594 -3.897 0.207 1.00 3.69 C ATOM 91 OD1 ASN C 7 16.178 -4.400 -0.754 1.00 3.92 O ATOM 92 ND2 ASN C 7 16.126 -2.924 0.929 1.00 4.47 N ATOM 0 H ASN C 7 12.933 -1.999 1.116 1.00 3.12 H new ATOM 0 HA ASN C 7 13.236 -3.826 -1.192 1.00 2.89 H new ATOM 0 HB2 ASN C 7 14.092 -4.229 1.695 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.150 -5.459 0.448 1.00 3.14 H new ATOM 0 HD21 ASN C 7 17.052 -2.564 0.697 1.00 4.47 H new ATOM 0 HD22 ASN C 7 15.610 -2.534 1.718 1.00 4.47 H new ATOM 99 N LEU C 8 11.079 -4.936 -0.641 1.00 2.43 N ATOM 100 CA LEU C 8 9.777 -5.534 -0.374 1.00 2.22 C ATOM 101 C LEU C 8 9.949 -6.925 0.230 1.00 2.05 C ATOM 102 O LEU C 8 9.128 -7.821 0.030 1.00 2.28 O ATOM 103 CB LEU C 8 8.955 -5.610 -1.663 1.00 2.67 C ATOM 104 CG LEU C 8 8.885 -4.307 -2.467 1.00 3.12 C ATOM 105 CD1 LEU C 8 7.987 -4.473 -3.680 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.398 -3.155 -1.602 1.00 3.28 C ATOM 0 H LEU C 8 11.416 -5.069 -1.595 1.00 2.43 H new ATOM 0 HA LEU C 8 9.244 -4.908 0.342 1.00 2.22 H new ATOM 0 HB2 LEU C 8 9.376 -6.389 -2.299 1.00 2.67 H new ATOM 0 HB3 LEU C 8 7.940 -5.918 -1.411 1.00 2.67 H new ATOM 0 HG LEU C 8 9.893 -4.072 -2.810 1.00 3.12 H new ATOM 0 HD11 LEU C 8 7.951 -3.537 -4.237 1.00 3.73 H new ATOM 0 HD12 LEU C 8 8.383 -5.261 -4.320 1.00 3.73 H new ATOM 0 HD13 LEU C 8 6.982 -4.740 -3.355 1.00 3.73 H new ATOM 0 HD21 LEU C 8 8.358 -2.244 -2.199 1.00 3.28 H new ATOM 0 HD22 LEU C 8 7.403 -3.382 -1.220 1.00 3.28 H new ATOM 0 HD23 LEU C 8 9.083 -3.012 -0.767 1.00 3.28 H new ATOM 118 N ASP C 9 11.024 -7.078 0.986 1.00 1.84 N ATOM 119 CA ASP C 9 11.374 -8.351 1.597 1.00 2.00 C ATOM 120 C ASP C 9 10.899 -8.388 3.043 1.00 1.50 C ATOM 121 O ASP C 9 10.673 -9.451 3.616 1.00 1.80 O ATOM 122 CB ASP C 9 12.887 -8.559 1.529 1.00 2.47 C ATOM 123 CG ASP C 9 13.316 -9.906 2.070 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.042 -10.930 1.414 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.951 -9.946 3.140 1.00 3.42 O ATOM 0 H ASP C 9 11.679 -6.324 1.194 1.00 1.84 H new ATOM 0 HA ASP C 9 10.882 -9.156 1.051 1.00 2.00 H new ATOM 0 HB2 ASP C 9 13.216 -8.466 0.494 1.00 2.47 H new ATOM 0 HB3 ASP C 9 13.384 -7.770 2.094 1.00 2.47 H new ATOM 130 N GLU C 10 10.739 -7.206 3.618 1.00 0.94 N ATOM 131 CA GLU C 10 10.248 -7.069 4.983 1.00 0.79 C ATOM 132 C GLU C 10 8.726 -7.031 4.995 1.00 0.64 C ATOM 133 O GLU C 10 8.092 -6.968 6.048 1.00 0.77 O ATOM 134 CB GLU C 10 10.817 -5.798 5.618 1.00 1.08 C ATOM 135 CG GLU C 10 10.481 -4.526 4.850 1.00 1.88 C ATOM 136 CD GLU C 10 11.168 -3.307 5.420 1.00 2.35 C ATOM 137 OE1 GLU C 10 10.652 -2.728 6.397 1.00 2.58 O ATOM 138 OE2 GLU C 10 12.239 -2.928 4.898 1.00 2.92 O ATOM 0 H GLU C 10 10.944 -6.320 3.157 1.00 0.94 H new ATOM 0 HA GLU C 10 10.577 -7.930 5.564 1.00 0.79 H new ATOM 0 HB2 GLU C 10 10.436 -5.709 6.635 1.00 1.08 H new ATOM 0 HB3 GLU C 10 11.900 -5.892 5.691 1.00 1.08 H new ATOM 0 HG2 GLU C 10 10.772 -4.648 3.807 1.00 1.88 H new ATOM 0 HG3 GLU C 10 9.402 -4.371 4.864 1.00 1.88 H new ATOM 145 N CYS C 11 8.155 -7.072 3.807 1.00 0.58 N ATOM 146 CA CYS C 11 6.719 -7.005 3.635 1.00 0.44 C ATOM 147 C CYS C 11 6.185 -8.387 3.278 1.00 0.37 C ATOM 148 O CYS C 11 6.210 -8.787 2.112 1.00 0.37 O ATOM 149 CB CYS C 11 6.392 -5.994 2.541 1.00 0.42 C ATOM 150 SG CYS C 11 4.646 -5.548 2.390 1.00 0.31 S ATOM 0 H CYS C 11 8.675 -7.153 2.933 1.00 0.58 H new ATOM 0 HA CYS C 11 6.244 -6.682 4.561 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.966 -5.086 2.726 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.730 -6.396 1.586 1.00 0.42 H new ATOM 155 N GLU C 12 5.719 -9.116 4.284 1.00 0.38 N ATOM 156 CA GLU C 12 5.221 -10.472 4.087 1.00 0.38 C ATOM 157 C GLU C 12 4.059 -10.487 3.106 1.00 0.32 C ATOM 158 O GLU C 12 3.927 -11.396 2.289 1.00 0.36 O ATOM 159 CB GLU C 12 4.780 -11.075 5.417 1.00 0.46 C ATOM 160 CG GLU C 12 4.207 -12.475 5.288 1.00 1.30 C ATOM 161 CD GLU C 12 3.616 -12.982 6.583 1.00 1.87 C ATOM 162 OE1 GLU C 12 2.564 -12.458 7.005 1.00 2.70 O ATOM 163 OE2 GLU C 12 4.193 -13.913 7.179 1.00 2.11 O ATOM 0 H GLU C 12 5.675 -8.789 5.249 1.00 0.38 H new ATOM 0 HA GLU C 12 6.033 -11.071 3.674 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.633 -11.101 6.095 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.032 -10.425 5.871 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.438 -12.479 4.516 1.00 1.30 H new ATOM 0 HG3 GLU C 12 4.992 -13.156 4.960 1.00 1.30 H new ATOM 170 N VAL C 13 3.231 -9.460 3.175 1.00 0.28 N ATOM 171 CA VAL C 13 2.061 -9.380 2.325 1.00 0.28 C ATOM 172 C VAL C 13 2.458 -9.175 0.857 1.00 0.22 C ATOM 173 O VAL C 13 1.804 -9.696 -0.040 1.00 0.22 O ATOM 174 CB VAL C 13 1.089 -8.279 2.809 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.800 -6.954 2.965 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.097 -8.140 1.870 1.00 0.90 C ATOM 0 H VAL C 13 3.349 -8.671 3.811 1.00 0.28 H new ATOM 0 HA VAL C 13 1.534 -10.332 2.393 1.00 0.28 H new ATOM 0 HB VAL C 13 0.713 -8.581 3.787 1.00 0.35 H new ATOM 0 HG11 VAL C 13 1.092 -6.199 3.306 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.602 -7.055 3.696 1.00 0.83 H new ATOM 0 HG13 VAL C 13 2.219 -6.651 2.006 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.762 -7.358 2.237 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.257 -7.877 0.873 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.638 -9.085 1.825 1.00 0.90 H new ATOM 186 N CYS C 14 3.553 -8.454 0.615 1.00 0.22 N ATOM 187 CA CYS C 14 4.077 -8.315 -0.744 1.00 0.23 C ATOM 188 C CYS C 14 4.590 -9.659 -1.261 1.00 0.21 C ATOM 189 O CYS C 14 4.509 -9.948 -2.455 1.00 0.27 O ATOM 190 CB CYS C 14 5.194 -7.270 -0.810 1.00 0.31 C ATOM 191 SG CYS C 14 4.649 -5.622 -1.329 1.00 0.42 S ATOM 0 H CYS C 14 4.088 -7.963 1.331 1.00 0.22 H new ATOM 0 HA CYS C 14 3.258 -7.977 -1.378 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.660 -7.192 0.172 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.961 -7.620 -1.501 1.00 0.31 H new ATOM 196 N ARG C 15 5.099 -10.484 -0.352 1.00 0.21 N ATOM 197 CA ARG C 15 5.550 -11.829 -0.706 1.00 0.27 C ATOM 198 C ARG C 15 4.365 -12.688 -1.119 1.00 0.27 C ATOM 199 O ARG C 15 4.473 -13.549 -1.995 1.00 0.36 O ATOM 200 CB ARG C 15 6.272 -12.493 0.463 1.00 0.36 C ATOM 201 CG ARG C 15 7.657 -11.939 0.744 1.00 1.07 C ATOM 202 CD ARG C 15 8.301 -12.673 1.908 1.00 1.04 C ATOM 203 NE ARG C 15 9.714 -12.334 2.086 1.00 1.79 N ATOM 204 CZ ARG C 15 10.458 -12.774 3.103 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.922 -13.559 4.032 1.00 2.17 N ATOM 206 NH2 ARG C 15 11.734 -12.432 3.190 1.00 3.06 N ATOM 0 H ARG C 15 5.210 -10.247 0.634 1.00 0.21 H new ATOM 0 HA ARG C 15 6.246 -11.738 -1.540 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.662 -12.384 1.360 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.356 -13.561 0.263 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.281 -12.037 -0.144 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.590 -10.875 0.971 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.758 -12.438 2.824 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.208 -13.747 1.749 1.00 1.04 H new ATOM 0 HE ARG C 15 10.155 -11.728 1.394 1.00 1.79 H new ATOM 0 HH11 ARG C 15 8.940 -13.827 3.969 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.493 -13.894 4.808 1.00 2.17 H new ATOM 0 HH21 ARG C 15 12.151 -11.831 2.479 1.00 3.06 H new ATOM 0 HH22 ARG C 15 12.301 -12.769 3.968 1.00 3.06 H new ATOM 220 N ASP C 16 3.241 -12.458 -0.459 1.00 0.25 N ATOM 221 CA ASP C 16 1.993 -13.142 -0.782 1.00 0.35 C ATOM 222 C ASP C 16 1.381 -12.588 -2.070 1.00 0.40 C ATOM 223 O ASP C 16 0.448 -13.161 -2.632 1.00 0.55 O ATOM 224 CB ASP C 16 1.009 -12.997 0.386 1.00 0.39 C ATOM 225 CG ASP C 16 -0.324 -13.676 0.135 1.00 1.04 C ATOM 226 OD1 ASP C 16 -0.419 -14.907 0.323 1.00 0.99 O ATOM 227 OD2 ASP C 16 -1.285 -12.981 -0.256 1.00 1.87 O ATOM 0 H ASP C 16 3.165 -11.795 0.313 1.00 0.25 H new ATOM 0 HA ASP C 16 2.206 -14.199 -0.943 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.459 -13.417 1.286 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.839 -11.938 0.579 1.00 0.39 H new ATOM 232 N GLY C 17 1.932 -11.480 -2.548 1.00 0.33 N ATOM 233 CA GLY C 17 1.390 -10.829 -3.724 1.00 0.42 C ATOM 234 C GLY C 17 0.181 -9.986 -3.382 1.00 0.37 C ATOM 235 O GLY C 17 -0.644 -9.681 -4.246 1.00 0.46 O ATOM 0 H GLY C 17 2.746 -11.020 -2.141 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.156 -10.201 -4.179 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.114 -11.581 -4.463 1.00 0.42 H new ATOM 239 N GLY C 18 0.087 -9.615 -2.111 1.00 0.27 N ATOM 240 CA GLY C 18 -1.034 -8.841 -1.621 1.00 0.30 C ATOM 241 C GLY C 18 -1.162 -7.495 -2.297 1.00 0.33 C ATOM 242 O GLY C 18 -0.203 -6.987 -2.882 1.00 0.41 O ATOM 0 H GLY C 18 0.782 -9.843 -1.400 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.953 -9.407 -1.773 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.925 -8.693 -0.547 1.00 0.30 H new ATOM 246 N GLU C 19 -2.340 -6.909 -2.193 1.00 0.44 N ATOM 247 CA GLU C 19 -2.639 -5.668 -2.878 1.00 0.55 C ATOM 248 C GLU C 19 -2.006 -4.488 -2.156 1.00 0.42 C ATOM 249 O GLU C 19 -1.806 -4.519 -0.940 1.00 0.45 O ATOM 250 CB GLU C 19 -4.151 -5.476 -2.986 1.00 0.83 C ATOM 251 CG GLU C 19 -4.546 -4.419 -4.000 1.00 1.15 C ATOM 252 CD GLU C 19 -3.896 -4.659 -5.344 1.00 1.59 C ATOM 253 OE1 GLU C 19 -4.388 -5.515 -6.104 1.00 2.16 O ATOM 254 OE2 GLU C 19 -2.881 -3.998 -5.647 1.00 1.93 O ATOM 0 H GLU C 19 -3.111 -7.277 -1.635 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.219 -5.719 -3.882 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.613 -6.424 -3.260 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.547 -5.199 -2.009 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -5.630 -4.414 -4.116 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.261 -3.435 -3.629 1.00 1.15 H new ATOM 261 N LEU C 20 -1.681 -3.459 -2.917 1.00 0.40 N ATOM 262 CA LEU C 20 -1.083 -2.258 -2.370 1.00 0.34 C ATOM 263 C LEU C 20 -2.009 -1.075 -2.642 1.00 0.31 C ATOM 264 O LEU C 20 -2.298 -0.756 -3.797 1.00 0.38 O ATOM 265 CB LEU C 20 0.296 -2.048 -3.008 1.00 0.40 C ATOM 266 CG LEU C 20 1.256 -1.123 -2.249 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.690 -1.373 -2.692 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.901 0.338 -2.473 1.00 0.59 C ATOM 0 H LEU C 20 -1.824 -3.433 -3.927 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.950 -2.350 -1.292 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.774 -3.021 -3.120 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.153 -1.646 -4.011 1.00 0.40 H new ATOM 0 HG LEU C 20 1.161 -1.344 -1.186 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.361 -0.710 -2.145 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.959 -2.409 -2.488 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.780 -1.179 -3.761 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.598 0.970 -1.923 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.963 0.569 -3.536 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.113 0.524 -2.120 1.00 0.59 H new ATOM 280 N PHE C 21 -2.469 -0.425 -1.585 1.00 0.31 N ATOM 281 CA PHE C 21 -3.478 0.621 -1.712 1.00 0.32 C ATOM 282 C PHE C 21 -2.857 2.007 -1.567 1.00 0.29 C ATOM 283 O PHE C 21 -3.315 2.821 -0.764 1.00 0.35 O ATOM 284 CB PHE C 21 -4.573 0.429 -0.649 1.00 0.41 C ATOM 285 CG PHE C 21 -5.191 -0.944 -0.650 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.063 -1.330 -1.658 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.893 -1.852 0.357 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.625 -2.594 -1.658 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.450 -3.116 0.358 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.316 -3.486 -0.650 1.00 0.75 C ATOM 0 H PHE C 21 -2.161 -0.601 -0.629 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.918 0.545 -2.706 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.148 0.625 0.336 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.356 1.169 -0.811 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.305 -0.637 -2.450 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.217 -1.566 1.150 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.305 -2.883 -2.446 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.208 -3.813 1.146 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.753 -4.474 -0.651 1.00 0.75 H new ATOM 300 N CYS C 22 -1.826 2.278 -2.358 1.00 0.23 N ATOM 301 CA CYS C 22 -1.108 3.547 -2.274 1.00 0.23 C ATOM 302 C CYS C 22 -0.405 3.879 -3.583 1.00 0.20 C ATOM 303 O CYS C 22 -0.165 3.001 -4.412 1.00 0.25 O ATOM 304 CB CYS C 22 -0.078 3.495 -1.147 1.00 0.33 C ATOM 305 SG CYS C 22 -0.718 3.988 0.480 1.00 0.77 S ATOM 0 H CYS C 22 -1.467 1.637 -3.066 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.842 4.327 -2.070 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.315 2.481 -1.077 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.759 4.144 -1.406 1.00 0.33 H new ATOM 310 N CYS C 23 -0.095 5.161 -3.760 1.00 0.20 N ATOM 311 CA CYS C 23 0.718 5.615 -4.880 1.00 0.21 C ATOM 312 C CYS C 23 2.181 5.316 -4.576 1.00 0.22 C ATOM 313 O CYS C 23 2.500 4.947 -3.446 1.00 0.24 O ATOM 314 CB CYS C 23 0.535 7.122 -5.085 1.00 0.22 C ATOM 315 SG CYS C 23 -1.168 7.688 -4.892 1.00 0.24 S ATOM 0 H CYS C 23 -0.399 5.908 -3.135 1.00 0.20 H new ATOM 0 HA CYS C 23 0.411 5.097 -5.788 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.167 7.654 -4.374 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.884 7.388 -6.083 1.00 0.22 H new ATOM 320 N ASP C 24 3.067 5.488 -5.551 1.00 0.25 N ATOM 321 CA ASP C 24 4.491 5.232 -5.335 1.00 0.29 C ATOM 322 C ASP C 24 5.010 6.035 -4.151 1.00 0.26 C ATOM 323 O ASP C 24 5.643 5.485 -3.252 1.00 0.28 O ATOM 324 CB ASP C 24 5.314 5.564 -6.582 1.00 0.37 C ATOM 325 CG ASP C 24 5.093 4.579 -7.709 1.00 1.26 C ATOM 326 OD1 ASP C 24 4.088 4.715 -8.438 1.00 2.23 O ATOM 327 OD2 ASP C 24 5.928 3.665 -7.878 1.00 1.26 O ATOM 0 H ASP C 24 2.830 5.801 -6.492 1.00 0.25 H new ATOM 0 HA ASP C 24 4.600 4.169 -5.122 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.057 6.566 -6.925 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.372 5.579 -6.320 1.00 0.37 H new ATOM 332 N THR C 25 4.707 7.328 -4.133 1.00 0.25 N ATOM 333 CA THR C 25 5.150 8.203 -3.056 1.00 0.26 C ATOM 334 C THR C 25 4.587 7.741 -1.713 1.00 0.20 C ATOM 335 O THR C 25 5.322 7.548 -0.744 1.00 0.23 O ATOM 336 CB THR C 25 4.694 9.651 -3.317 1.00 0.32 C ATOM 337 OG1 THR C 25 4.941 10.002 -4.683 1.00 0.75 O ATOM 338 CG2 THR C 25 5.420 10.624 -2.403 1.00 0.74 C ATOM 0 H THR C 25 4.155 7.793 -4.854 1.00 0.25 H new ATOM 0 HA THR C 25 6.239 8.161 -3.023 1.00 0.26 H new ATOM 0 HB THR C 25 3.626 9.713 -3.110 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.647 10.923 -4.842 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.079 11.639 -2.608 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.209 10.373 -1.363 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.493 10.559 -2.581 1.00 0.74 H new ATOM 346 N CYS C 26 3.278 7.545 -1.685 1.00 0.16 N ATOM 347 CA CYS C 26 2.564 7.166 -0.473 1.00 0.16 C ATOM 348 C CYS C 26 3.037 5.805 0.050 1.00 0.16 C ATOM 349 O CYS C 26 3.167 5.602 1.256 1.00 0.21 O ATOM 350 CB CYS C 26 1.067 7.159 -0.786 1.00 0.17 C ATOM 351 SG CYS C 26 0.552 8.642 -1.682 1.00 0.20 S ATOM 0 H CYS C 26 2.678 7.644 -2.504 1.00 0.16 H new ATOM 0 HA CYS C 26 2.769 7.886 0.319 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.825 6.276 -1.378 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.503 7.084 0.144 1.00 0.17 H new ATOM 356 N SER C 27 3.321 4.892 -0.867 1.00 0.16 N ATOM 357 CA SER C 27 3.799 3.565 -0.508 1.00 0.21 C ATOM 358 C SER C 27 5.219 3.633 0.051 1.00 0.22 C ATOM 359 O SER C 27 5.582 2.874 0.945 1.00 0.29 O ATOM 360 CB SER C 27 3.758 2.645 -1.729 1.00 0.26 C ATOM 361 OG SER C 27 4.085 1.309 -1.386 1.00 1.03 O ATOM 0 H SER C 27 3.228 5.047 -1.871 1.00 0.16 H new ATOM 0 HA SER C 27 3.145 3.161 0.265 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.763 2.674 -2.174 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.456 3.009 -2.483 1.00 0.26 H new ATOM 0 HG SER C 27 4.687 0.935 -2.063 1.00 1.03 H new ATOM 367 N ARG C 28 6.014 4.561 -0.466 1.00 0.20 N ATOM 368 CA ARG C 28 7.407 4.695 -0.054 1.00 0.25 C ATOM 369 C ARG C 28 7.520 5.091 1.410 1.00 0.23 C ATOM 370 O ARG C 28 8.455 4.687 2.098 1.00 0.31 O ATOM 371 CB ARG C 28 8.125 5.719 -0.927 1.00 0.33 C ATOM 372 CG ARG C 28 8.508 5.186 -2.298 1.00 0.42 C ATOM 373 CD ARG C 28 9.028 6.289 -3.203 1.00 0.57 C ATOM 374 NE ARG C 28 10.191 6.964 -2.632 1.00 1.30 N ATOM 375 CZ ARG C 28 11.099 7.623 -3.350 1.00 1.57 C ATOM 376 NH1 ARG C 28 11.013 7.659 -4.674 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.101 8.235 -2.739 1.00 2.57 N ATOM 0 H ARG C 28 5.718 5.234 -1.173 1.00 0.20 H new ATOM 0 HA ARG C 28 7.882 3.722 -0.179 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.484 6.592 -1.052 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.025 6.056 -0.413 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.271 4.415 -2.189 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.641 4.714 -2.760 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.294 5.867 -4.172 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.236 7.017 -3.378 1.00 0.57 H new ATOM 0 HE ARG C 28 10.315 6.928 -1.620 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.248 7.180 -5.149 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.712 8.166 -5.217 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.176 8.201 -1.722 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.799 8.741 -3.285 1.00 2.57 H new ATOM 391 N VAL C 29 6.559 5.864 1.882 1.00 0.20 N ATOM 392 CA VAL C 29 6.602 6.366 3.245 1.00 0.25 C ATOM 393 C VAL C 29 5.809 5.490 4.216 1.00 0.22 C ATOM 394 O VAL C 29 6.246 5.267 5.345 1.00 0.31 O ATOM 395 CB VAL C 29 6.116 7.828 3.332 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.117 8.754 2.661 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.746 7.995 2.698 1.00 0.89 C ATOM 0 H VAL C 29 5.743 6.157 1.346 1.00 0.20 H new ATOM 0 HA VAL C 29 7.649 6.331 3.544 1.00 0.25 H new ATOM 0 HB VAL C 29 6.034 8.091 4.387 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.763 9.783 2.729 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.083 8.669 3.160 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.224 8.476 1.613 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.433 9.036 2.776 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.794 7.709 1.647 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.026 7.360 3.215 1.00 0.89 H new ATOM 407 N PHE C 30 4.656 4.985 3.788 1.00 0.15 N ATOM 408 CA PHE C 30 3.814 4.182 4.675 1.00 0.17 C ATOM 409 C PHE C 30 3.497 2.824 4.054 1.00 0.17 C ATOM 410 O PHE C 30 2.346 2.399 4.047 1.00 0.25 O ATOM 411 CB PHE C 30 2.496 4.907 4.994 1.00 0.20 C ATOM 412 CG PHE C 30 2.649 6.326 5.480 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.517 6.637 6.516 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.917 7.351 4.896 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.653 7.939 6.958 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.050 8.654 5.337 1.00 0.54 C ATOM 417 CZ PHE C 30 2.919 8.948 6.367 1.00 0.62 C ATOM 0 H PHE C 30 4.285 5.114 2.847 1.00 0.15 H new ATOM 0 HA PHE C 30 4.374 4.032 5.598 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.875 4.911 4.098 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.959 4.336 5.751 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.094 5.852 6.983 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.236 7.128 4.088 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.333 8.167 7.765 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.474 9.442 4.875 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.025 9.966 6.711 1.00 0.62 H new ATOM 427 N HIS C 31 4.522 2.140 3.555 1.00 0.17 N ATOM 428 CA HIS C 31 4.344 0.867 2.849 1.00 0.20 C ATOM 429 C HIS C 31 3.520 -0.124 3.664 1.00 0.22 C ATOM 430 O HIS C 31 2.607 -0.748 3.140 1.00 0.25 O ATOM 431 CB HIS C 31 5.708 0.256 2.512 1.00 0.26 C ATOM 432 CG HIS C 31 5.660 -0.903 1.554 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.154 -0.828 0.275 1.00 0.34 N ATOM 434 CD2 HIS C 31 6.110 -2.177 1.701 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.307 -2.033 -0.301 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.885 -2.891 0.524 1.00 0.37 N ATOM 0 H HIS C 31 5.493 2.445 3.625 1.00 0.17 H new ATOM 0 HA HIS C 31 3.799 1.076 1.928 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.344 1.033 2.089 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.181 -0.074 3.437 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.737 -0.004 -0.158 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.571 -2.576 2.593 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.998 -2.270 -1.308 1.00 0.38 H new ATOM 444 N GLU C 32 3.817 -0.238 4.951 1.00 0.27 N ATOM 445 CA GLU C 32 3.158 -1.228 5.794 1.00 0.33 C ATOM 446 C GLU C 32 1.672 -0.913 5.915 1.00 0.35 C ATOM 447 O GLU C 32 0.819 -1.786 5.744 1.00 0.41 O ATOM 448 CB GLU C 32 3.782 -1.282 7.194 1.00 0.42 C ATOM 449 CG GLU C 32 5.273 -1.595 7.216 1.00 0.90 C ATOM 450 CD GLU C 32 6.136 -0.389 6.902 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.203 0.539 7.735 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.744 -0.360 5.811 1.00 2.56 O ATOM 0 H GLU C 32 4.506 0.339 5.433 1.00 0.27 H new ATOM 0 HA GLU C 32 3.291 -2.201 5.321 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.619 -0.324 7.687 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.258 -2.036 7.782 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.543 -1.982 8.199 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.484 -2.384 6.494 1.00 0.90 H new ATOM 459 N ASP C 33 1.378 0.351 6.187 1.00 0.35 N ATOM 460 CA ASP C 33 0.005 0.811 6.360 1.00 0.39 C ATOM 461 C ASP C 33 -0.751 0.774 5.040 1.00 0.38 C ATOM 462 O ASP C 33 -1.973 0.663 5.017 1.00 0.44 O ATOM 463 CB ASP C 33 -0.021 2.236 6.916 1.00 0.42 C ATOM 464 CG ASP C 33 0.505 2.333 8.332 1.00 0.88 C ATOM 465 OD1 ASP C 33 1.740 2.363 8.517 1.00 1.33 O ATOM 466 OD2 ASP C 33 -0.318 2.391 9.271 1.00 1.28 O ATOM 0 H ASP C 33 2.080 1.084 6.294 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.481 0.139 7.067 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.573 2.882 6.270 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.044 2.611 6.889 1.00 0.42 H new ATOM 471 N CYS C 34 -0.010 0.857 3.948 1.00 0.32 N ATOM 472 CA CYS C 34 -0.591 0.876 2.612 1.00 0.34 C ATOM 473 C CYS C 34 -1.063 -0.509 2.170 1.00 0.45 C ATOM 474 O CYS C 34 -1.651 -0.661 1.098 1.00 0.71 O ATOM 475 CB CYS C 34 0.424 1.438 1.618 1.00 0.37 C ATOM 476 SG CYS C 34 0.662 3.238 1.758 1.00 1.35 S ATOM 0 H CYS C 34 1.008 0.913 3.960 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.471 1.519 2.639 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.382 0.940 1.769 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.098 1.201 0.605 1.00 0.37 H new ATOM 481 N HIS C 35 -0.797 -1.519 2.989 1.00 0.36 N ATOM 482 CA HIS C 35 -1.242 -2.877 2.691 1.00 0.44 C ATOM 483 C HIS C 35 -2.410 -3.283 3.579 1.00 0.54 C ATOM 484 O HIS C 35 -2.775 -4.458 3.640 1.00 0.71 O ATOM 485 CB HIS C 35 -0.098 -3.879 2.855 1.00 0.37 C ATOM 486 CG HIS C 35 0.910 -3.819 1.752 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.839 -4.568 0.600 1.00 0.36 N ATOM 488 CD2 HIS C 35 2.022 -3.062 1.638 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.898 -4.251 -0.157 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.650 -3.336 0.430 1.00 0.39 N ATOM 0 H HIS C 35 -0.277 -1.426 3.862 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.573 -2.887 1.653 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.403 -3.694 3.805 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.512 -4.886 2.904 1.00 0.37 H new ATOM 0 HD1 HIS C 35 0.111 -5.243 0.365 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.370 -2.352 2.374 1.00 0.39 H new ATOM 0 HE1 HIS C 35 2.110 -4.687 -1.122 1.00 0.38 H new ATOM 498 N ILE C 36 -2.992 -2.311 4.272 1.00 0.60 N ATOM 499 CA ILE C 36 -4.132 -2.569 5.144 1.00 0.78 C ATOM 500 C ILE C 36 -5.100 -1.394 5.132 1.00 0.98 C ATOM 501 O ILE C 36 -4.685 -0.243 5.024 1.00 1.18 O ATOM 502 CB ILE C 36 -3.711 -2.864 6.606 1.00 0.99 C ATOM 503 CG1 ILE C 36 -2.670 -1.853 7.087 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.188 -4.287 6.748 1.00 1.49 C ATOM 505 CD1 ILE C 36 -2.306 -2.009 8.549 1.00 1.31 C ATOM 0 H ILE C 36 -2.693 -1.336 4.247 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.622 -3.459 4.748 1.00 0.78 H new ATOM 0 HB ILE C 36 -4.596 -2.767 7.235 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -1.768 -1.957 6.483 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -3.050 -0.845 6.921 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -2.900 -4.467 7.784 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -3.968 -4.992 6.461 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -2.321 -4.422 6.101 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -1.563 -1.259 8.821 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -3.197 -1.876 9.162 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.895 -3.005 8.718 1.00 1.31 H new ATOM 517 N PRO C 37 -6.407 -1.667 5.231 1.00 1.05 N ATOM 518 CA PRO C 37 -6.946 -3.016 5.302 1.00 0.99 C ATOM 519 C PRO C 37 -7.326 -3.566 3.926 1.00 1.12 C ATOM 520 O PRO C 37 -7.955 -2.872 3.123 1.00 1.33 O ATOM 521 CB PRO C 37 -8.195 -2.827 6.168 1.00 1.21 C ATOM 522 CG PRO C 37 -8.626 -1.405 5.956 1.00 1.36 C ATOM 523 CD PRO C 37 -7.478 -0.667 5.297 1.00 1.37 C ATOM 0 HA PRO C 37 -6.227 -3.733 5.699 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.982 -3.522 5.876 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.975 -3.017 7.219 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.516 -1.365 5.328 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.885 -0.938 6.906 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.751 -0.308 4.305 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.176 0.204 5.879 1.00 1.37 H new ATOM 531 N PRO C 38 -6.930 -4.811 3.623 1.00 1.25 N ATOM 532 CA PRO C 38 -7.338 -5.478 2.387 1.00 1.62 C ATOM 533 C PRO C 38 -8.817 -5.854 2.415 1.00 1.90 C ATOM 534 O PRO C 38 -9.177 -7.010 2.648 1.00 2.49 O ATOM 535 CB PRO C 38 -6.458 -6.728 2.339 1.00 1.84 C ATOM 536 CG PRO C 38 -6.094 -6.998 3.759 1.00 1.65 C ATOM 537 CD PRO C 38 -6.043 -5.657 4.445 1.00 1.28 C ATOM 0 HA PRO C 38 -7.217 -4.839 1.512 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -6.993 -7.571 1.902 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -5.570 -6.563 1.729 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.829 -7.649 4.232 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -5.131 -7.505 3.824 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.392 -5.721 5.476 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -5.028 -5.261 4.476 1.00 1.28 H new ATOM 545 N VAL C 39 -9.667 -4.860 2.188 1.00 1.84 N ATOM 546 CA VAL C 39 -11.110 -5.049 2.231 1.00 2.19 C ATOM 547 C VAL C 39 -11.569 -5.983 1.117 1.00 2.54 C ATOM 548 O VAL C 39 -11.595 -5.605 -0.060 1.00 3.09 O ATOM 549 CB VAL C 39 -11.867 -3.704 2.118 1.00 2.81 C ATOM 550 CG1 VAL C 39 -13.368 -3.913 2.259 1.00 3.38 C ATOM 551 CG2 VAL C 39 -11.368 -2.713 3.160 1.00 3.37 C ATOM 0 H VAL C 39 -9.377 -3.907 1.970 1.00 1.84 H new ATOM 0 HA VAL C 39 -11.343 -5.497 3.197 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.670 -3.291 1.129 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -13.878 -2.953 2.176 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -13.718 -4.579 1.471 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -13.584 -4.356 3.231 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -11.915 -1.775 3.061 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -11.527 -3.123 4.157 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -10.304 -2.531 3.009 1.00 3.37 H new ATOM 561 N GLU C 40 -11.907 -7.207 1.501 1.00 2.95 N ATOM 562 CA GLU C 40 -12.401 -8.205 0.567 1.00 3.83 C ATOM 563 C GLU C 40 -13.822 -7.849 0.127 1.00 4.07 C ATOM 564 O GLU C 40 -14.802 -8.406 0.625 1.00 4.86 O ATOM 565 CB GLU C 40 -12.365 -9.590 1.222 1.00 4.77 C ATOM 566 CG GLU C 40 -12.642 -10.737 0.265 1.00 5.29 C ATOM 567 CD GLU C 40 -11.687 -10.766 -0.907 1.00 5.77 C ATOM 568 OE1 GLU C 40 -10.460 -10.799 -0.683 1.00 6.17 O ATOM 569 OE2 GLU C 40 -12.160 -10.746 -2.064 1.00 6.04 O ATOM 0 H GLU C 40 -11.846 -7.533 2.466 1.00 2.95 H new ATOM 0 HA GLU C 40 -11.762 -8.223 -0.316 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -11.386 -9.739 1.677 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -13.099 -9.618 2.028 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -12.574 -11.680 0.807 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -13.664 -10.656 -0.106 1.00 5.29 H new ATOM 576 N ALA C 41 -13.913 -6.907 -0.803 1.00 3.75 N ATOM 577 CA ALA C 41 -15.187 -6.403 -1.299 1.00 4.31 C ATOM 578 C ALA C 41 -14.950 -5.451 -2.461 1.00 3.91 C ATOM 579 O ALA C 41 -15.813 -5.273 -3.322 1.00 4.35 O ATOM 580 CB ALA C 41 -15.965 -5.696 -0.195 1.00 5.04 C ATOM 0 H ALA C 41 -13.100 -6.469 -1.237 1.00 3.75 H new ATOM 0 HA ALA C 41 -15.780 -7.251 -1.642 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -16.911 -5.330 -0.594 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -16.160 -6.395 0.618 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -15.381 -4.856 0.181 1.00 5.04 H new ATOM 586 N GLU C 42 -13.775 -4.830 -2.462 1.00 3.45 N ATOM 587 CA GLU C 42 -13.369 -3.935 -3.538 1.00 3.39 C ATOM 588 C GLU C 42 -11.846 -3.861 -3.600 1.00 3.01 C ATOM 589 O GLU C 42 -11.259 -2.785 -3.716 1.00 3.48 O ATOM 590 CB GLU C 42 -13.972 -2.540 -3.334 1.00 3.87 C ATOM 591 CG GLU C 42 -13.599 -1.892 -2.009 1.00 4.45 C ATOM 592 CD GLU C 42 -14.179 -0.504 -1.866 1.00 4.95 C ATOM 593 OE1 GLU C 42 -13.727 0.410 -2.583 1.00 5.36 O ATOM 594 OE2 GLU C 42 -15.101 -0.322 -1.041 1.00 5.25 O ATOM 0 H GLU C 42 -13.081 -4.932 -1.721 1.00 3.45 H new ATOM 0 HA GLU C 42 -13.741 -4.327 -4.485 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -13.646 -1.892 -4.148 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -15.058 -2.612 -3.399 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -13.952 -2.517 -1.189 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -12.513 -1.840 -1.925 1.00 4.45 H new ATOM 601 N ARG C 43 -11.208 -5.024 -3.539 1.00 2.70 N ATOM 602 CA ARG C 43 -9.751 -5.111 -3.478 1.00 2.78 C ATOM 603 C ARG C 43 -9.143 -4.980 -4.877 1.00 2.37 C ATOM 604 O ARG C 43 -8.193 -5.682 -5.228 1.00 2.81 O ATOM 605 CB ARG C 43 -9.350 -6.448 -2.856 1.00 3.51 C ATOM 606 CG ARG C 43 -7.981 -6.454 -2.204 1.00 4.14 C ATOM 607 CD ARG C 43 -7.518 -7.875 -1.936 1.00 4.90 C ATOM 608 NE ARG C 43 -7.164 -8.563 -3.175 1.00 5.50 N ATOM 609 CZ ARG C 43 -7.612 -9.767 -3.534 1.00 6.34 C ATOM 610 NH1 ARG C 43 -8.471 -10.430 -2.766 1.00 6.70 N ATOM 611 NH2 ARG C 43 -7.206 -10.298 -4.679 1.00 7.08 N ATOM 0 H ARG C 43 -11.680 -5.928 -3.530 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.373 -4.294 -2.864 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -10.095 -6.725 -2.110 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -9.373 -7.216 -3.630 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -7.263 -5.949 -2.850 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.016 -5.896 -1.269 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -6.657 -7.859 -1.268 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -8.307 -8.426 -1.425 1.00 4.90 H new ATOM 0 HE ARG C 43 -6.527 -8.087 -3.813 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -8.795 -10.019 -1.891 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -8.806 -11.350 -3.052 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -6.557 -9.786 -5.277 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -7.543 -11.218 -4.962 1.00 7.08 H new ATOM 625 N THR C 44 -9.701 -4.074 -5.665 1.00 2.06 N ATOM 626 CA THR C 44 -9.281 -3.879 -7.040 1.00 2.06 C ATOM 627 C THR C 44 -10.027 -2.682 -7.638 1.00 2.16 C ATOM 628 O THR C 44 -11.136 -2.365 -7.203 1.00 2.44 O ATOM 629 CB THR C 44 -9.547 -5.157 -7.884 1.00 2.52 C ATOM 630 OG1 THR C 44 -8.856 -5.091 -9.139 1.00 2.71 O ATOM 631 CG2 THR C 44 -11.036 -5.360 -8.136 1.00 3.35 C ATOM 0 H THR C 44 -10.456 -3.456 -5.368 1.00 2.06 H new ATOM 0 HA THR C 44 -8.209 -3.681 -7.056 1.00 2.06 H new ATOM 0 HB THR C 44 -9.173 -6.005 -7.310 1.00 2.52 H new ATOM 0 HG1 THR C 44 -9.365 -4.533 -9.764 1.00 2.71 H new ATOM 0 HG21 THR C 44 -11.185 -6.262 -8.729 1.00 3.35 H new ATOM 0 HG22 THR C 44 -11.556 -5.462 -7.183 1.00 3.35 H new ATOM 0 HG23 THR C 44 -11.434 -4.501 -8.676 1.00 3.35 H new ATOM 639 N PRO C 45 -9.429 -1.982 -8.617 1.00 2.33 N ATOM 640 CA PRO C 45 -8.076 -2.254 -9.102 1.00 2.39 C ATOM 641 C PRO C 45 -7.005 -1.617 -8.218 1.00 2.07 C ATOM 642 O PRO C 45 -6.089 -2.294 -7.751 1.00 2.57 O ATOM 643 CB PRO C 45 -8.057 -1.617 -10.505 1.00 3.07 C ATOM 644 CG PRO C 45 -9.431 -1.055 -10.726 1.00 3.27 C ATOM 645 CD PRO C 45 -10.043 -0.885 -9.362 1.00 2.88 C ATOM 0 HA PRO C 45 -7.854 -3.321 -9.102 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -7.301 -0.834 -10.567 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -7.812 -2.358 -11.266 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -9.381 -0.101 -11.251 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -10.031 -1.726 -11.340 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -9.808 0.086 -8.927 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -11.130 -0.967 -9.389 1.00 2.88 H new ATOM 653 N TRP C 46 -7.135 -0.319 -7.989 1.00 1.46 N ATOM 654 CA TRP C 46 -6.160 0.429 -7.209 1.00 1.16 C ATOM 655 C TRP C 46 -6.815 1.642 -6.557 1.00 0.93 C ATOM 656 O TRP C 46 -7.433 2.465 -7.237 1.00 1.34 O ATOM 657 CB TRP C 46 -4.996 0.875 -8.106 1.00 1.27 C ATOM 658 CG TRP C 46 -3.994 1.747 -7.409 1.00 1.17 C ATOM 659 CD1 TRP C 46 -2.936 1.339 -6.651 1.00 1.48 C ATOM 660 CD2 TRP C 46 -3.955 3.181 -7.411 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.242 2.428 -6.182 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.850 3.570 -6.636 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.751 4.173 -7.995 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.518 4.907 -6.429 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.421 5.499 -7.789 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.314 5.854 -7.012 1.00 1.35 C ATOM 0 H TRP C 46 -7.913 0.242 -8.335 1.00 1.46 H new ATOM 0 HA TRP C 46 -5.773 -0.220 -6.423 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -4.488 -0.009 -8.492 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -5.397 1.413 -8.965 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -2.681 0.309 -6.449 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.410 2.393 -5.592 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.608 3.907 -8.596 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.663 5.185 -5.830 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -5.028 6.273 -8.235 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -3.082 6.899 -6.869 1.00 1.35 H new ATOM 677 N ASN C 47 -6.683 1.740 -5.242 1.00 0.83 N ATOM 678 CA ASN C 47 -7.220 2.868 -4.492 1.00 0.68 C ATOM 679 C ASN C 47 -6.257 3.253 -3.380 1.00 0.56 C ATOM 680 O ASN C 47 -5.998 2.458 -2.484 1.00 0.75 O ATOM 681 CB ASN C 47 -8.584 2.526 -3.874 1.00 0.92 C ATOM 682 CG ASN C 47 -9.681 2.340 -4.905 1.00 1.64 C ATOM 683 OD1 ASN C 47 -9.907 1.234 -5.401 1.00 2.49 O ATOM 684 ND2 ASN C 47 -10.382 3.416 -5.224 1.00 2.18 N ATOM 0 H ASN C 47 -6.205 1.046 -4.668 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.347 3.700 -5.185 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -8.490 1.613 -3.286 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.873 3.321 -3.186 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -11.140 3.348 -5.903 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -10.164 4.314 -4.791 1.00 2.18 H new ATOM 691 N CYS C 48 -5.714 4.461 -3.440 1.00 0.39 N ATOM 692 CA CYS C 48 -4.838 4.942 -2.380 1.00 0.28 C ATOM 693 C CYS C 48 -5.685 5.466 -1.230 1.00 0.25 C ATOM 694 O CYS C 48 -6.269 6.547 -1.319 1.00 0.27 O ATOM 695 CB CYS C 48 -3.897 6.032 -2.906 1.00 0.24 C ATOM 696 SG CYS C 48 -2.697 6.663 -1.697 1.00 0.19 S ATOM 0 H CYS C 48 -5.862 5.121 -4.204 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.220 4.118 -2.023 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.352 5.637 -3.763 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.498 6.866 -3.267 1.00 0.24 H new ATOM 701 N ILE C 49 -5.753 4.680 -0.158 1.00 0.27 N ATOM 702 CA ILE C 49 -6.602 4.996 0.991 1.00 0.34 C ATOM 703 C ILE C 49 -6.320 6.389 1.546 1.00 0.35 C ATOM 704 O ILE C 49 -7.236 7.078 1.993 1.00 0.46 O ATOM 705 CB ILE C 49 -6.453 3.953 2.128 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.970 3.672 2.421 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.199 2.668 1.780 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.746 2.655 3.516 1.00 0.47 C ATOM 0 H ILE C 49 -5.226 3.812 -0.060 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.626 4.967 0.620 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.899 4.366 3.033 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.489 3.321 1.508 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.481 4.606 2.700 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.082 1.949 2.591 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.257 2.888 1.640 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.791 2.248 0.861 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.676 2.510 3.665 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.196 3.012 4.442 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.204 1.708 3.232 1.00 0.47 H new ATOM 720 N PHE C 50 -5.062 6.806 1.504 1.00 0.30 N ATOM 721 CA PHE C 50 -4.685 8.118 2.013 1.00 0.37 C ATOM 722 C PHE C 50 -5.109 9.234 1.055 1.00 0.40 C ATOM 723 O PHE C 50 -5.749 10.198 1.472 1.00 0.57 O ATOM 724 CB PHE C 50 -3.182 8.184 2.291 1.00 0.39 C ATOM 725 CG PHE C 50 -2.720 7.211 3.342 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.983 7.443 4.685 1.00 0.73 C ATOM 727 CD2 PHE C 50 -2.023 6.066 2.988 1.00 0.60 C ATOM 728 CE1 PHE C 50 -2.562 6.551 5.650 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.599 5.172 3.951 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.869 5.415 5.284 1.00 0.89 C ATOM 0 H PHE C 50 -4.289 6.259 1.125 1.00 0.30 H new ATOM 0 HA PHE C 50 -5.214 8.270 2.954 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.641 7.990 1.365 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.923 9.195 2.605 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -3.523 8.331 4.978 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.809 5.871 1.947 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -2.775 6.742 6.692 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.057 4.284 3.663 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.538 4.717 6.039 1.00 0.89 H new ATOM 740 N CYS C 51 -4.774 9.101 -0.230 1.00 0.27 N ATOM 741 CA CYS C 51 -5.146 10.117 -1.218 1.00 0.31 C ATOM 742 C CYS C 51 -6.660 10.209 -1.374 1.00 0.46 C ATOM 743 O CYS C 51 -7.205 11.292 -1.585 1.00 0.57 O ATOM 744 CB CYS C 51 -4.500 9.847 -2.583 1.00 0.24 C ATOM 745 SG CYS C 51 -2.748 10.279 -2.676 1.00 0.29 S ATOM 0 H CYS C 51 -4.252 8.310 -0.608 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.772 11.070 -0.844 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.615 8.790 -2.823 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.041 10.408 -3.345 1.00 0.24 H new ATOM 750 N ARG C 52 -7.341 9.076 -1.256 1.00 0.53 N ATOM 751 CA ARG C 52 -8.790 9.053 -1.382 1.00 0.75 C ATOM 752 C ARG C 52 -9.449 9.489 -0.076 1.00 0.88 C ATOM 753 O ARG C 52 -10.653 9.741 -0.023 1.00 1.08 O ATOM 754 CB ARG C 52 -9.272 7.651 -1.780 1.00 0.91 C ATOM 755 CG ARG C 52 -10.749 7.572 -2.160 1.00 1.41 C ATOM 756 CD ARG C 52 -11.051 8.300 -3.468 1.00 1.99 C ATOM 757 NE ARG C 52 -10.874 9.749 -3.362 1.00 2.73 N ATOM 758 CZ ARG C 52 -10.113 10.473 -4.185 1.00 3.62 C ATOM 759 NH1 ARG C 52 -9.442 9.885 -5.167 1.00 3.97 N ATOM 760 NH2 ARG C 52 -10.019 11.784 -4.020 1.00 4.55 N ATOM 0 H ARG C 52 -6.915 8.167 -1.074 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.077 9.755 -2.165 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.674 7.301 -2.622 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -9.086 6.968 -0.951 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -11.043 6.526 -2.253 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.351 8.002 -1.360 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -10.399 7.915 -4.252 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -12.076 8.084 -3.771 1.00 1.99 H new ATOM 0 HE ARG C 52 -11.363 10.236 -2.611 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -9.507 8.875 -5.295 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -8.862 10.443 -5.793 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -10.528 12.241 -3.263 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -9.437 12.337 -4.649 1.00 4.55 H new ATOM 774 N MET C 53 -8.629 9.579 0.972 1.00 0.86 N ATOM 775 CA MET C 53 -9.082 9.978 2.306 1.00 1.07 C ATOM 776 C MET C 53 -10.125 8.988 2.816 1.00 1.75 C ATOM 777 O MET C 53 -11.045 9.342 3.553 1.00 2.25 O ATOM 778 CB MET C 53 -9.643 11.409 2.280 1.00 1.66 C ATOM 779 CG MET C 53 -9.814 12.036 3.657 1.00 2.21 C ATOM 780 SD MET C 53 -10.461 13.718 3.577 1.00 3.38 S ATOM 781 CE MET C 53 -12.073 13.428 2.850 1.00 3.99 C ATOM 0 H MET C 53 -7.631 9.377 0.920 1.00 0.86 H new ATOM 0 HA MET C 53 -8.232 9.967 2.989 1.00 1.07 H new ATOM 0 HB2 MET C 53 -8.979 12.037 1.687 1.00 1.66 H new ATOM 0 HB3 MET C 53 -10.609 11.400 1.775 1.00 1.66 H new ATOM 0 HG2 MET C 53 -10.488 11.419 4.252 1.00 2.21 H new ATOM 0 HG3 MET C 53 -8.853 12.044 4.170 1.00 2.21 H new ATOM 0 HE1 MET C 53 -12.723 14.278 3.055 1.00 3.99 H new ATOM 0 HE2 MET C 53 -11.969 13.303 1.772 1.00 3.99 H new ATOM 0 HE3 MET C 53 -12.509 12.526 3.280 1.00 3.99 H new ATOM 791 N LYS C 54 -9.955 7.736 2.425 1.00 2.39 N ATOM 792 CA LYS C 54 -10.897 6.687 2.765 1.00 3.47 C ATOM 793 C LYS C 54 -10.225 5.672 3.681 1.00 4.06 C ATOM 794 O LYS C 54 -9.905 4.553 3.273 1.00 4.54 O ATOM 795 CB LYS C 54 -11.418 6.010 1.489 1.00 4.30 C ATOM 796 CG LYS C 54 -12.515 4.986 1.735 1.00 4.89 C ATOM 797 CD LYS C 54 -12.937 4.304 0.442 1.00 5.90 C ATOM 798 CE LYS C 54 -13.933 3.181 0.694 1.00 6.69 C ATOM 799 NZ LYS C 54 -15.170 3.669 1.357 1.00 7.40 N ATOM 0 H LYS C 54 -9.163 7.421 1.865 1.00 2.39 H new ATOM 0 HA LYS C 54 -11.747 7.121 3.290 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -11.796 6.776 0.812 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -10.585 5.521 0.984 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -12.164 4.237 2.445 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -13.377 5.476 2.188 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -13.381 5.040 -0.229 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -12.057 3.903 -0.061 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -14.192 2.708 -0.253 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -13.467 2.416 1.315 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -15.867 2.898 1.403 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -14.944 3.989 2.320 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -15.566 4.462 0.813 1.00 7.40 H new ATOM 813 N GLU C 55 -9.983 6.085 4.913 1.00 4.51 N ATOM 814 CA GLU C 55 -9.359 5.222 5.901 1.00 5.50 C ATOM 815 C GLU C 55 -10.177 5.258 7.184 1.00 6.29 C ATOM 816 O GLU C 55 -10.194 6.265 7.895 1.00 6.66 O ATOM 817 CB GLU C 55 -7.918 5.674 6.166 1.00 5.86 C ATOM 818 CG GLU C 55 -6.902 4.537 6.222 1.00 6.37 C ATOM 819 CD GLU C 55 -7.163 3.555 7.348 1.00 7.01 C ATOM 820 OE1 GLU C 55 -6.823 3.868 8.505 1.00 7.31 O ATOM 821 OE2 GLU C 55 -7.704 2.462 7.080 1.00 7.46 O ATOM 0 H GLU C 55 -10.211 7.019 5.255 1.00 4.51 H new ATOM 0 HA GLU C 55 -9.329 4.199 5.525 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -7.620 6.373 5.385 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -7.888 6.218 7.110 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -6.913 4.002 5.272 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -5.903 4.957 6.340 1.00 6.37 H new ATOM 828 N SER C 56 -10.878 4.174 7.458 1.00 6.83 N ATOM 829 CA SER C 56 -11.734 4.098 8.629 1.00 7.85 C ATOM 830 C SER C 56 -11.005 3.420 9.783 1.00 8.84 C ATOM 831 O SER C 56 -10.224 4.109 10.475 1.00 9.19 O ATOM 832 CB SER C 56 -13.017 3.340 8.289 1.00 8.01 C ATOM 833 OG SER C 56 -13.665 3.917 7.168 1.00 8.31 O ATOM 834 OXT SER C 56 -11.202 2.201 9.985 1.00 9.43 O ATOM 0 H SER C 56 -10.872 3.331 6.884 1.00 6.83 H new ATOM 0 HA SER C 56 -11.994 5.110 8.938 1.00 7.85 H new ATOM 0 HB2 SER C 56 -12.783 2.296 8.081 1.00 8.01 H new ATOM 0 HB3 SER C 56 -13.689 3.351 9.147 1.00 8.01 H new ATOM 0 HG SER C 56 -14.482 3.414 6.968 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.499 8.346 -2.711 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.423 -4.261 0.504 1.00 0.33 ZN