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 -160:sc= 0.236 USER MOD Set 1.2: C 31 HIS : no HE2:sc= 0.0408 K(o=0.28,f=-4.4!) USER MOD Single : C 1 GLY N :NH3+ -108:sc= 0.0976 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 35 HIS : no HE2:sc= -3.95! C(o=-4!,f=-3.8!) USER MOD Single : C 44 THR OG1 : rot 180:sc= -1.04 USER MOD Single : C 47 ASN : amide:sc= -0.0779 K(o=-0.078,f=-2!) USER MOD Single : C 53 MET CE :methyl 140:sc= -0.0818 (180deg=-0.522) USER MOD Single : C 54 LYS NZ :NH3+ 172:sc=-0.00617 (180deg=-0.125) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 7.090 -2.341 -12.286 1.00 9.72 N ATOM 2 CA GLY C 1 6.485 -3.564 -11.706 1.00 9.27 C ATOM 3 C GLY C 1 5.595 -3.244 -10.527 1.00 8.70 C ATOM 4 O GLY C 1 5.647 -2.136 -9.994 1.00 8.65 O ATOM 0 H1 GLY C 1 6.645 -2.135 -13.203 1.00 9.72 H new ATOM 0 H2 GLY C 1 6.939 -1.540 -11.641 1.00 9.72 H new ATOM 0 H3 GLY C 1 8.110 -2.489 -12.422 1.00 9.72 H new ATOM 0 HA2 GLY C 1 5.904 -4.080 -12.471 1.00 9.27 H new ATOM 0 HA3 GLY C 1 7.275 -4.246 -11.391 1.00 9.27 H new ATOM 10 N ALA C 2 4.769 -4.202 -10.123 1.00 8.53 N ATOM 11 CA ALA C 2 3.907 -4.028 -8.962 1.00 8.31 C ATOM 12 C ALA C 2 4.743 -4.000 -7.689 1.00 7.77 C ATOM 13 O ALA C 2 4.554 -3.141 -6.825 1.00 7.87 O ATOM 14 CB ALA C 2 2.868 -5.138 -8.897 1.00 9.32 C ATOM 0 H ALA C 2 4.679 -5.108 -10.583 1.00 8.53 H new ATOM 0 HA ALA C 2 3.383 -3.077 -9.055 1.00 8.31 H new ATOM 0 HB1 ALA C 2 2.233 -4.991 -8.023 1.00 9.32 H new ATOM 0 HB2 ALA C 2 2.255 -5.116 -9.798 1.00 9.32 H new ATOM 0 HB3 ALA C 2 3.370 -6.103 -8.823 1.00 9.32 H new ATOM 20 N MET C 3 5.684 -4.929 -7.598 1.00 7.49 N ATOM 21 CA MET C 3 6.584 -5.000 -6.458 1.00 7.30 C ATOM 22 C MET C 3 7.988 -4.608 -6.889 1.00 6.70 C ATOM 23 O MET C 3 8.635 -5.325 -7.653 1.00 6.89 O ATOM 24 CB MET C 3 6.595 -6.411 -5.868 1.00 7.75 C ATOM 25 CG MET C 3 7.471 -6.551 -4.631 1.00 7.94 C ATOM 26 SD MET C 3 7.449 -8.219 -3.948 1.00 9.10 S ATOM 27 CE MET C 3 8.572 -8.033 -2.563 1.00 9.26 C ATOM 0 H MET C 3 5.844 -5.647 -8.305 1.00 7.49 H new ATOM 0 HA MET C 3 6.234 -4.308 -5.692 1.00 7.30 H new ATOM 0 HB2 MET C 3 5.574 -6.697 -5.614 1.00 7.75 H new ATOM 0 HB3 MET C 3 6.942 -7.111 -6.629 1.00 7.75 H new ATOM 0 HG2 MET C 3 8.496 -6.280 -4.884 1.00 7.94 H new ATOM 0 HG3 MET C 3 7.134 -5.847 -3.870 1.00 7.94 H new ATOM 0 HE1 MET C 3 8.663 -8.984 -2.038 1.00 9.26 H new ATOM 0 HE2 MET C 3 9.552 -7.724 -2.928 1.00 9.26 H new ATOM 0 HE3 MET C 3 8.185 -7.277 -1.880 1.00 9.26 H new ATOM 37 N GLY C 4 8.453 -3.467 -6.410 1.00 6.28 N ATOM 38 CA GLY C 4 9.763 -2.988 -6.798 1.00 5.98 C ATOM 39 C GLY C 4 10.774 -3.129 -5.684 1.00 5.54 C ATOM 40 O GLY C 4 10.826 -4.156 -5.007 1.00 5.78 O ATOM 0 H GLY C 4 7.949 -2.864 -5.760 1.00 6.28 H new ATOM 0 HA2 GLY C 4 10.107 -3.542 -7.671 1.00 5.98 H new ATOM 0 HA3 GLY C 4 9.693 -1.941 -7.093 1.00 5.98 H new ATOM 44 N MET C 5 11.562 -2.090 -5.475 1.00 5.20 N ATOM 45 CA MET C 5 12.601 -2.110 -4.456 1.00 5.05 C ATOM 46 C MET C 5 12.100 -1.474 -3.166 1.00 4.43 C ATOM 47 O MET C 5 12.754 -0.611 -2.579 1.00 4.40 O ATOM 48 CB MET C 5 13.864 -1.399 -4.961 1.00 5.60 C ATOM 49 CG MET C 5 13.624 0.026 -5.440 1.00 5.93 C ATOM 50 SD MET C 5 15.125 0.809 -6.065 1.00 6.97 S ATOM 51 CE MET C 5 14.484 2.399 -6.583 1.00 7.52 C ATOM 0 H MET C 5 11.503 -1.217 -5.999 1.00 5.20 H new ATOM 0 HA MET C 5 12.856 -3.148 -4.245 1.00 5.05 H new ATOM 0 HB2 MET C 5 14.604 -1.382 -4.160 1.00 5.60 H new ATOM 0 HB3 MET C 5 14.292 -1.979 -5.779 1.00 5.60 H new ATOM 0 HG2 MET C 5 12.868 0.019 -6.225 1.00 5.93 H new ATOM 0 HG3 MET C 5 13.224 0.619 -4.618 1.00 5.93 H new ATOM 0 HE1 MET C 5 15.294 3.002 -6.994 1.00 7.52 H new ATOM 0 HE2 MET C 5 13.719 2.252 -7.345 1.00 7.52 H new ATOM 0 HE3 MET C 5 14.048 2.913 -5.726 1.00 7.52 H new ATOM 61 N ARG C 6 10.925 -1.906 -2.730 1.00 4.24 N ATOM 62 CA ARG C 6 10.322 -1.389 -1.510 1.00 3.84 C ATOM 63 C ARG C 6 10.037 -2.531 -0.543 1.00 3.44 C ATOM 64 O ARG C 6 9.000 -3.188 -0.631 1.00 3.62 O ATOM 65 CB ARG C 6 9.020 -0.637 -1.821 1.00 4.42 C ATOM 66 CG ARG C 6 9.159 0.415 -2.909 1.00 4.83 C ATOM 67 CD ARG C 6 10.176 1.481 -2.539 1.00 5.12 C ATOM 68 NE ARG C 6 10.389 2.431 -3.626 1.00 5.50 N ATOM 69 CZ ARG C 6 11.506 3.132 -3.794 1.00 6.05 C ATOM 70 NH1 ARG C 6 12.524 2.975 -2.957 1.00 6.23 N ATOM 71 NH2 ARG C 6 11.607 3.989 -4.799 1.00 6.70 N ATOM 0 H ARG C 6 10.368 -2.616 -3.206 1.00 4.24 H new ATOM 0 HA ARG C 6 11.024 -0.693 -1.051 1.00 3.84 H new ATOM 0 HB2 ARG C 6 8.259 -1.357 -2.121 1.00 4.42 H new ATOM 0 HB3 ARG C 6 8.663 -0.158 -0.910 1.00 4.42 H new ATOM 0 HG2 ARG C 6 9.458 -0.064 -3.841 1.00 4.83 H new ATOM 0 HG3 ARG C 6 8.191 0.883 -3.087 1.00 4.83 H new ATOM 0 HD2 ARG C 6 9.836 2.015 -1.652 1.00 5.12 H new ATOM 0 HD3 ARG C 6 11.123 1.006 -2.282 1.00 5.12 H new ATOM 0 HE ARG C 6 9.634 2.566 -4.299 1.00 5.50 H new ATOM 0 HH11 ARG C 6 12.450 2.315 -2.183 1.00 6.23 H new ATOM 0 HH12 ARG C 6 13.380 3.514 -3.088 1.00 6.23 H new ATOM 0 HH21 ARG C 6 10.827 4.112 -5.445 1.00 6.70 H new ATOM 0 HH22 ARG C 6 12.465 4.526 -4.927 1.00 6.70 H new ATOM 85 N ASN C 7 10.971 -2.774 0.362 1.00 3.12 N ATOM 86 CA ASN C 7 10.823 -3.837 1.346 1.00 2.89 C ATOM 87 C ASN C 7 10.840 -3.258 2.751 1.00 2.41 C ATOM 88 O ASN C 7 11.865 -3.269 3.434 1.00 2.30 O ATOM 89 CB ASN C 7 11.935 -4.881 1.197 1.00 3.14 C ATOM 90 CG ASN C 7 11.896 -5.601 -0.142 1.00 3.69 C ATOM 91 OD1 ASN C 7 11.226 -6.622 -0.290 1.00 3.92 O ATOM 92 ND2 ASN C 7 12.618 -5.079 -1.127 1.00 4.47 N ATOM 0 H ASN C 7 11.842 -2.249 0.437 1.00 3.12 H new ATOM 0 HA ASN C 7 9.865 -4.328 1.173 1.00 2.89 H new ATOM 0 HB2 ASN C 7 12.903 -4.393 1.313 1.00 3.14 H new ATOM 0 HB3 ASN C 7 11.849 -5.613 2.000 1.00 3.14 H new ATOM 0 HD21 ASN C 7 12.629 -5.526 -2.044 1.00 4.47 H new ATOM 0 HD22 ASN C 7 13.161 -4.231 -0.967 1.00 4.47 H new ATOM 99 N LEU C 8 9.696 -2.747 3.176 1.00 2.43 N ATOM 100 CA LEU C 8 9.579 -2.123 4.485 1.00 2.22 C ATOM 101 C LEU C 8 9.333 -3.172 5.564 1.00 2.05 C ATOM 102 O LEU C 8 8.296 -3.836 5.570 1.00 2.28 O ATOM 103 CB LEU C 8 8.460 -1.073 4.500 1.00 2.67 C ATOM 104 CG LEU C 8 8.822 0.316 3.942 1.00 3.12 C ATOM 105 CD1 LEU C 8 9.994 0.921 4.700 1.00 3.73 C ATOM 106 CD2 LEU C 8 9.123 0.256 2.449 1.00 3.28 C ATOM 0 H LEU C 8 8.833 -2.752 2.632 1.00 2.43 H new ATOM 0 HA LEU C 8 10.522 -1.619 4.697 1.00 2.22 H new ATOM 0 HB2 LEU C 8 7.617 -1.462 3.929 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.119 -0.951 5.528 1.00 2.67 H new ATOM 0 HG LEU C 8 7.954 0.960 4.083 1.00 3.12 H new ATOM 0 HD11 LEU C 8 10.228 1.901 4.285 1.00 3.73 H new ATOM 0 HD12 LEU C 8 9.731 1.026 5.753 1.00 3.73 H new ATOM 0 HD13 LEU C 8 10.863 0.270 4.606 1.00 3.73 H new ATOM 0 HD21 LEU C 8 9.375 1.253 2.088 1.00 3.28 H new ATOM 0 HD22 LEU C 8 9.963 -0.416 2.274 1.00 3.28 H new ATOM 0 HD23 LEU C 8 8.247 -0.112 1.916 1.00 3.28 H new ATOM 118 N ASP C 9 10.309 -3.299 6.464 1.00 1.84 N ATOM 119 CA ASP C 9 10.285 -4.269 7.568 1.00 2.00 C ATOM 120 C ASP C 9 9.911 -5.677 7.088 1.00 1.50 C ATOM 121 O ASP C 9 9.377 -6.486 7.847 1.00 1.80 O ATOM 122 CB ASP C 9 9.312 -3.794 8.652 1.00 2.47 C ATOM 123 CG ASP C 9 9.549 -4.463 9.993 1.00 3.10 C ATOM 124 OD1 ASP C 9 10.506 -4.067 10.695 1.00 3.42 O ATOM 125 OD2 ASP C 9 8.778 -5.377 10.358 1.00 3.75 O ATOM 0 H ASP C 9 11.152 -2.725 6.449 1.00 1.84 H new ATOM 0 HA ASP C 9 11.291 -4.330 7.984 1.00 2.00 H new ATOM 0 HB2 ASP C 9 9.405 -2.714 8.769 1.00 2.47 H new ATOM 0 HB3 ASP C 9 8.290 -3.993 8.328 1.00 2.47 H new ATOM 130 N GLU C 10 10.202 -5.949 5.818 1.00 0.94 N ATOM 131 CA GLU C 10 9.879 -7.229 5.185 1.00 0.79 C ATOM 132 C GLU C 10 8.368 -7.439 5.143 1.00 0.64 C ATOM 133 O GLU C 10 7.775 -8.032 6.047 1.00 0.77 O ATOM 134 CB GLU C 10 10.569 -8.389 5.899 1.00 1.08 C ATOM 135 CG GLU C 10 12.080 -8.296 5.858 1.00 1.88 C ATOM 136 CD GLU C 10 12.755 -9.491 6.485 1.00 2.35 C ATOM 137 OE1 GLU C 10 12.887 -9.521 7.726 1.00 2.58 O ATOM 138 OE2 GLU C 10 13.160 -10.407 5.739 1.00 2.92 O ATOM 0 H GLU C 10 10.669 -5.289 5.197 1.00 0.94 H new ATOM 0 HA GLU C 10 10.252 -7.202 4.161 1.00 0.79 H new ATOM 0 HB2 GLU C 10 10.240 -8.416 6.938 1.00 1.08 H new ATOM 0 HB3 GLU C 10 10.256 -9.328 5.442 1.00 1.08 H new ATOM 0 HG2 GLU C 10 12.406 -8.202 4.822 1.00 1.88 H new ATOM 0 HG3 GLU C 10 12.398 -7.391 6.376 1.00 1.88 H new ATOM 145 N CYS C 11 7.761 -6.935 4.083 1.00 0.58 N ATOM 146 CA CYS C 11 6.320 -6.976 3.909 1.00 0.44 C ATOM 147 C CYS C 11 5.874 -8.362 3.449 1.00 0.37 C ATOM 148 O CYS C 11 6.046 -8.733 2.284 1.00 0.37 O ATOM 149 CB CYS C 11 5.927 -5.914 2.888 1.00 0.42 C ATOM 150 SG CYS C 11 4.154 -5.644 2.687 1.00 0.31 S ATOM 0 H CYS C 11 8.257 -6.483 3.315 1.00 0.58 H new ATOM 0 HA CYS C 11 5.826 -6.772 4.859 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.390 -4.970 3.176 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.346 -6.193 1.921 1.00 0.42 H new ATOM 155 N GLU C 12 5.310 -9.123 4.372 1.00 0.38 N ATOM 156 CA GLU C 12 4.892 -10.489 4.094 1.00 0.38 C ATOM 157 C GLU C 12 3.752 -10.535 3.092 1.00 0.32 C ATOM 158 O GLU C 12 3.639 -11.481 2.316 1.00 0.36 O ATOM 159 CB GLU C 12 4.486 -11.196 5.382 1.00 0.46 C ATOM 160 CG GLU C 12 5.653 -11.455 6.317 1.00 1.30 C ATOM 161 CD GLU C 12 6.737 -12.292 5.667 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.604 -13.532 5.646 1.00 2.70 O ATOM 163 OE2 GLU C 12 7.735 -11.717 5.184 1.00 2.11 O ATOM 0 H GLU C 12 5.130 -8.816 5.328 1.00 0.38 H new ATOM 0 HA GLU C 12 5.744 -11.008 3.655 1.00 0.38 H new ATOM 0 HB2 GLU C 12 3.741 -10.593 5.900 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.011 -12.145 5.133 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.076 -10.503 6.639 1.00 1.30 H new ATOM 0 HG3 GLU C 12 5.293 -11.963 7.212 1.00 1.30 H new ATOM 170 N VAL C 13 2.904 -9.521 3.100 1.00 0.28 N ATOM 171 CA VAL C 13 1.776 -9.497 2.185 1.00 0.28 C ATOM 172 C VAL C 13 2.248 -9.265 0.747 1.00 0.22 C ATOM 173 O VAL C 13 1.753 -9.903 -0.177 1.00 0.22 O ATOM 174 CB VAL C 13 0.710 -8.456 2.599 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.302 -7.071 2.681 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.465 -8.468 1.639 1.00 0.90 C ATOM 0 H VAL C 13 2.973 -8.714 3.720 1.00 0.28 H new ATOM 0 HA VAL C 13 1.297 -10.475 2.235 1.00 0.28 H new ATOM 0 HB VAL C 13 0.350 -8.734 3.590 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.528 -6.361 2.974 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.103 -7.061 3.420 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.703 -6.789 1.708 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.200 -7.727 1.954 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.116 -8.230 0.634 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.924 -9.456 1.639 1.00 0.90 H new ATOM 186 N CYS C 14 3.232 -8.388 0.561 1.00 0.22 N ATOM 187 CA CYS C 14 3.820 -8.187 -0.762 1.00 0.23 C ATOM 188 C CYS C 14 4.607 -9.424 -1.183 1.00 0.21 C ATOM 189 O CYS C 14 4.744 -9.715 -2.368 1.00 0.27 O ATOM 190 CB CYS C 14 4.715 -6.949 -0.791 1.00 0.31 C ATOM 191 SG CYS C 14 3.818 -5.394 -1.014 1.00 0.42 S ATOM 0 H CYS C 14 3.635 -7.811 1.299 1.00 0.22 H new ATOM 0 HA CYS C 14 3.008 -8.026 -1.471 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.279 -6.900 0.140 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.440 -7.057 -1.598 1.00 0.31 H new ATOM 196 N ARG C 15 5.112 -10.146 -0.192 1.00 0.21 N ATOM 197 CA ARG C 15 5.802 -11.410 -0.428 1.00 0.27 C ATOM 198 C ARG C 15 4.850 -12.419 -1.067 1.00 0.27 C ATOM 199 O ARG C 15 5.239 -13.197 -1.940 1.00 0.36 O ATOM 200 CB ARG C 15 6.349 -11.948 0.895 1.00 0.36 C ATOM 201 CG ARG C 15 7.081 -13.273 0.782 1.00 1.07 C ATOM 202 CD ARG C 15 7.494 -13.786 2.153 1.00 1.04 C ATOM 203 NE ARG C 15 8.198 -15.069 2.088 1.00 1.79 N ATOM 204 CZ ARG C 15 8.433 -15.841 3.151 1.00 2.20 C ATOM 205 NH1 ARG C 15 8.024 -15.470 4.358 1.00 2.17 N ATOM 206 NH2 ARG C 15 9.082 -16.988 3.001 1.00 3.06 N ATOM 0 H ARG C 15 5.057 -9.877 0.790 1.00 0.21 H new ATOM 0 HA ARG C 15 6.634 -11.245 -1.113 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.027 -11.208 1.321 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.522 -12.063 1.596 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.440 -14.006 0.293 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.964 -13.153 0.154 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.136 -13.048 2.634 1.00 1.04 H new ATOM 0 HD3 ARG C 15 6.608 -13.894 2.778 1.00 1.04 H new ATOM 0 HE ARG C 15 8.528 -15.391 1.178 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.526 -14.588 4.479 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.208 -16.067 5.165 1.00 2.17 H new ATOM 0 HH21 ARG C 15 9.399 -17.277 2.076 1.00 3.06 H new ATOM 0 HH22 ARG C 15 9.264 -17.581 3.811 1.00 3.06 H new ATOM 220 N ASP C 16 3.592 -12.381 -0.640 1.00 0.25 N ATOM 221 CA ASP C 16 2.547 -13.222 -1.222 1.00 0.35 C ATOM 222 C ASP C 16 1.973 -12.597 -2.491 1.00 0.40 C ATOM 223 O ASP C 16 1.149 -13.205 -3.177 1.00 0.55 O ATOM 224 CB ASP C 16 1.417 -13.453 -0.216 1.00 0.39 C ATOM 225 CG ASP C 16 1.673 -14.633 0.699 1.00 1.04 C ATOM 226 OD1 ASP C 16 1.374 -15.777 0.295 1.00 0.99 O ATOM 227 OD2 ASP C 16 2.159 -14.426 1.830 1.00 1.87 O ATOM 0 H ASP C 16 3.268 -11.773 0.112 1.00 0.25 H new ATOM 0 HA ASP C 16 3.005 -14.177 -1.479 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.285 -12.554 0.387 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.484 -13.614 -0.756 1.00 0.39 H new ATOM 232 N GLY C 17 2.408 -11.382 -2.795 1.00 0.33 N ATOM 233 CA GLY C 17 1.909 -10.678 -3.964 1.00 0.42 C ATOM 234 C GLY C 17 0.569 -10.020 -3.706 1.00 0.37 C ATOM 235 O GLY C 17 -0.205 -9.785 -4.635 1.00 0.46 O ATOM 0 H GLY C 17 3.101 -10.868 -2.251 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.632 -9.920 -4.266 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.815 -11.377 -4.795 1.00 0.42 H new ATOM 239 N GLY C 18 0.291 -9.749 -2.433 1.00 0.27 N ATOM 240 CA GLY C 18 -0.948 -9.097 -2.040 1.00 0.30 C ATOM 241 C GLY C 18 -1.122 -7.723 -2.657 1.00 0.33 C ATOM 242 O GLY C 18 -0.205 -7.192 -3.286 1.00 0.41 O ATOM 0 H GLY C 18 0.912 -9.973 -1.656 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.790 -9.727 -2.328 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.975 -9.007 -0.954 1.00 0.30 H new ATOM 246 N GLU C 19 -2.291 -7.133 -2.451 1.00 0.44 N ATOM 247 CA GLU C 19 -2.639 -5.869 -3.081 1.00 0.55 C ATOM 248 C GLU C 19 -2.038 -4.689 -2.330 1.00 0.42 C ATOM 249 O GLU C 19 -1.754 -4.774 -1.132 1.00 0.45 O ATOM 250 CB GLU C 19 -4.161 -5.729 -3.145 1.00 0.83 C ATOM 251 CG GLU C 19 -4.829 -6.774 -4.022 1.00 1.15 C ATOM 252 CD GLU C 19 -6.338 -6.642 -4.037 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.859 -5.830 -4.830 1.00 1.93 O ATOM 254 OE2 GLU C 19 -7.010 -7.341 -3.249 1.00 2.16 O ATOM 0 H GLU C 19 -3.019 -7.514 -1.847 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.227 -5.866 -4.090 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.567 -5.799 -2.136 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.411 -4.737 -3.521 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.450 -6.685 -5.040 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.558 -7.768 -3.667 1.00 1.15 H new ATOM 261 N LEU C 20 -1.848 -3.594 -3.047 1.00 0.40 N ATOM 262 CA LEU C 20 -1.294 -2.380 -2.476 1.00 0.34 C ATOM 263 C LEU C 20 -2.157 -1.194 -2.903 1.00 0.31 C ATOM 264 O LEU C 20 -2.307 -0.926 -4.093 1.00 0.38 O ATOM 265 CB LEU C 20 0.153 -2.214 -2.952 1.00 0.40 C ATOM 266 CG LEU C 20 1.033 -1.276 -2.114 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.503 -1.601 -2.334 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.777 0.181 -2.464 1.00 0.59 C ATOM 0 H LEU C 20 -2.073 -3.523 -4.039 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.291 -2.433 -1.387 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.623 -3.197 -2.974 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.137 -1.845 -3.978 1.00 0.40 H new ATOM 0 HG LEU C 20 0.777 -1.428 -1.065 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.118 -0.929 -1.735 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.696 -2.632 -2.037 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.750 -1.475 -3.388 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.415 0.819 -1.853 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.000 0.347 -3.518 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.268 0.423 -2.272 1.00 0.59 H new ATOM 280 N PHE C 21 -2.716 -0.486 -1.932 1.00 0.31 N ATOM 281 CA PHE C 21 -3.711 0.545 -2.213 1.00 0.32 C ATOM 282 C PHE C 21 -3.115 1.941 -2.060 1.00 0.29 C ATOM 283 O PHE C 21 -3.710 2.817 -1.430 1.00 0.35 O ATOM 284 CB PHE C 21 -4.908 0.374 -1.269 1.00 0.41 C ATOM 285 CG PHE C 21 -5.455 -1.027 -1.255 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.990 -1.586 -2.406 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.423 -1.792 -0.097 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.484 -2.876 -2.402 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.916 -3.084 -0.088 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.448 -3.624 -1.243 1.00 0.75 C ATOM 0 H PHE C 21 -2.499 -0.605 -0.942 1.00 0.31 H new ATOM 0 HA PHE C 21 -4.043 0.434 -3.245 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.608 0.650 -0.258 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.699 1.063 -1.566 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.021 -1.006 -3.316 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -5.008 -1.373 0.808 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.898 -3.299 -3.305 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.885 -3.669 0.819 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.836 -4.632 -1.239 1.00 0.75 H new ATOM 300 N CYS C 22 -1.940 2.150 -2.640 1.00 0.23 N ATOM 301 CA CYS C 22 -1.228 3.412 -2.483 1.00 0.23 C ATOM 302 C CYS C 22 -0.398 3.729 -3.723 1.00 0.20 C ATOM 303 O CYS C 22 0.090 2.824 -4.398 1.00 0.25 O ATOM 304 CB CYS C 22 -0.307 3.334 -1.262 1.00 0.33 C ATOM 305 SG CYS C 22 -1.164 2.962 0.294 1.00 0.77 S ATOM 0 H CYS C 22 -1.460 1.463 -3.222 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.963 4.205 -2.345 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.449 2.569 -1.439 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.219 4.283 -1.156 1.00 0.33 H new ATOM 310 N CYS C 23 -0.261 5.021 -4.027 1.00 0.20 N ATOM 311 CA CYS C 23 0.623 5.472 -5.102 1.00 0.21 C ATOM 312 C CYS C 23 2.074 5.204 -4.717 1.00 0.22 C ATOM 313 O CYS C 23 2.347 4.919 -3.553 1.00 0.24 O ATOM 314 CB CYS C 23 0.429 6.969 -5.353 1.00 0.22 C ATOM 315 SG CYS C 23 -1.284 7.514 -5.245 1.00 0.24 S ATOM 0 H CYS C 23 -0.751 5.773 -3.543 1.00 0.20 H new ATOM 0 HA CYS C 23 0.379 4.925 -6.013 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.024 7.528 -4.631 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.816 7.214 -6.342 1.00 0.22 H new ATOM 320 N ASP C 24 2.998 5.316 -5.668 1.00 0.25 N ATOM 321 CA ASP C 24 4.410 5.003 -5.407 1.00 0.29 C ATOM 322 C ASP C 24 4.939 5.787 -4.211 1.00 0.26 C ATOM 323 O ASP C 24 5.499 5.213 -3.279 1.00 0.28 O ATOM 324 CB ASP C 24 5.273 5.311 -6.635 1.00 0.37 C ATOM 325 CG ASP C 24 4.868 4.513 -7.854 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.311 3.351 -7.981 1.00 1.26 O ATOM 327 OD2 ASP C 24 4.103 5.033 -8.687 1.00 2.23 O ATOM 0 H ASP C 24 2.801 5.619 -6.622 1.00 0.25 H new ATOM 0 HA ASP C 24 4.468 3.938 -5.184 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.204 6.374 -6.864 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.317 5.102 -6.401 1.00 0.37 H new ATOM 332 N THR C 25 4.713 7.093 -4.222 1.00 0.25 N ATOM 333 CA THR C 25 5.181 7.964 -3.154 1.00 0.26 C ATOM 334 C THR C 25 4.463 7.652 -1.841 1.00 0.20 C ATOM 335 O THR C 25 5.084 7.572 -0.781 1.00 0.23 O ATOM 336 CB THR C 25 4.967 9.440 -3.531 1.00 0.32 C ATOM 337 OG1 THR C 25 5.585 9.703 -4.800 1.00 0.75 O ATOM 338 CG2 THR C 25 5.553 10.365 -2.476 1.00 0.74 C ATOM 0 H THR C 25 4.205 7.575 -4.964 1.00 0.25 H new ATOM 0 HA THR C 25 6.247 7.784 -3.017 1.00 0.26 H new ATOM 0 HB THR C 25 3.895 9.629 -3.593 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.448 10.643 -5.042 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.387 11.402 -2.769 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.069 10.177 -1.518 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.623 10.181 -2.384 1.00 0.74 H new ATOM 346 N CYS C 26 3.153 7.466 -1.928 1.00 0.16 N ATOM 347 CA CYS C 26 2.340 7.128 -0.767 1.00 0.16 C ATOM 348 C CYS C 26 2.777 5.787 -0.162 1.00 0.16 C ATOM 349 O CYS C 26 2.770 5.611 1.056 1.00 0.21 O ATOM 350 CB CYS C 26 0.863 7.088 -1.181 1.00 0.17 C ATOM 351 SG CYS C 26 0.300 8.613 -1.979 1.00 0.20 S ATOM 0 H CYS C 26 2.627 7.544 -2.798 1.00 0.16 H new ATOM 0 HA CYS C 26 2.477 7.890 0.000 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.706 6.251 -1.862 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.251 6.901 -0.299 1.00 0.17 H new ATOM 356 N SER C 27 3.183 4.864 -1.025 1.00 0.16 N ATOM 357 CA SER C 27 3.628 3.541 -0.605 1.00 0.21 C ATOM 358 C SER C 27 5.003 3.607 0.055 1.00 0.22 C ATOM 359 O SER C 27 5.262 2.923 1.037 1.00 0.29 O ATOM 360 CB SER C 27 3.680 2.612 -1.820 1.00 0.26 C ATOM 361 OG SER C 27 4.019 1.284 -1.455 1.00 1.03 O ATOM 0 H SER C 27 3.213 5.011 -2.034 1.00 0.16 H new ATOM 0 HA SER C 27 2.919 3.154 0.127 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.712 2.615 -2.321 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.411 2.990 -2.535 1.00 0.26 H new ATOM 0 HG SER C 27 4.351 0.803 -2.242 1.00 1.03 H new ATOM 367 N ARG C 28 5.880 4.445 -0.483 1.00 0.20 N ATOM 368 CA ARG C 28 7.252 4.537 0.006 1.00 0.25 C ATOM 369 C ARG C 28 7.302 5.026 1.447 1.00 0.23 C ATOM 370 O ARG C 28 8.151 4.597 2.228 1.00 0.31 O ATOM 371 CB ARG C 28 8.067 5.477 -0.879 1.00 0.33 C ATOM 372 CG ARG C 28 8.377 4.906 -2.253 1.00 0.42 C ATOM 373 CD ARG C 28 9.085 5.924 -3.132 1.00 0.57 C ATOM 374 NE ARG C 28 10.409 6.278 -2.615 1.00 1.30 N ATOM 375 CZ ARG C 28 11.282 7.048 -3.266 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.975 7.544 -4.459 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.462 7.319 -2.724 1.00 2.57 N ATOM 0 H ARG C 28 5.666 5.072 -1.259 1.00 0.20 H new ATOM 0 HA ARG C 28 7.680 3.535 -0.030 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.522 6.413 -0.999 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.003 5.716 -0.375 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.001 4.019 -2.147 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.452 4.589 -2.734 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.186 5.522 -4.140 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.474 6.824 -3.207 1.00 0.57 H new ATOM 0 HE ARG C 28 10.680 5.913 -1.702 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.069 7.336 -4.880 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.645 8.133 -4.954 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.702 6.938 -1.809 1.00 2.57 H new ATOM 0 HH22 ARG C 28 13.129 7.908 -3.223 1.00 2.57 H new ATOM 391 N VAL C 29 6.394 5.919 1.797 1.00 0.20 N ATOM 392 CA VAL C 29 6.410 6.530 3.115 1.00 0.25 C ATOM 393 C VAL C 29 5.611 5.711 4.130 1.00 0.22 C ATOM 394 O VAL C 29 6.014 5.584 5.284 1.00 0.31 O ATOM 395 CB VAL C 29 5.875 7.977 3.070 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.010 8.649 4.428 1.00 1.04 C ATOM 397 CG2 VAL C 29 6.605 8.782 2.007 1.00 0.89 C ATOM 0 H VAL C 29 5.638 6.237 1.190 1.00 0.20 H new ATOM 0 HA VAL C 29 7.451 6.552 3.438 1.00 0.25 H new ATOM 0 HB VAL C 29 4.817 7.938 2.813 1.00 0.31 H new ATOM 0 HG11 VAL C 29 5.626 9.667 4.370 1.00 1.04 H new ATOM 0 HG12 VAL C 29 5.441 8.088 5.170 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.060 8.673 4.719 1.00 1.04 H new ATOM 0 HG21 VAL C 29 6.215 9.800 1.989 1.00 0.89 H new ATOM 0 HG22 VAL C 29 7.670 8.806 2.236 1.00 0.89 H new ATOM 0 HG23 VAL C 29 6.454 8.319 1.032 1.00 0.89 H new ATOM 407 N PHE C 30 4.490 5.141 3.705 1.00 0.15 N ATOM 408 CA PHE C 30 3.639 4.379 4.617 1.00 0.17 C ATOM 409 C PHE C 30 3.313 3.010 4.027 1.00 0.17 C ATOM 410 O PHE C 30 2.146 2.664 3.860 1.00 0.25 O ATOM 411 CB PHE C 30 2.325 5.121 4.901 1.00 0.20 C ATOM 412 CG PHE C 30 2.477 6.552 5.348 1.00 0.32 C ATOM 413 CD1 PHE C 30 2.996 6.847 6.602 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.126 7.602 4.510 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.156 8.158 7.012 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.286 8.915 4.917 1.00 0.54 C ATOM 417 CZ PHE C 30 2.718 9.198 6.177 1.00 0.62 C ATOM 0 H PHE C 30 4.149 5.190 2.745 1.00 0.15 H new ATOM 0 HA PHE C 30 4.189 4.258 5.550 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.714 5.103 3.998 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.777 4.574 5.668 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.278 6.043 7.265 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.724 7.392 3.530 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.613 8.380 7.965 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.067 9.720 4.231 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.724 10.218 6.532 1.00 0.62 H new ATOM 427 N HIS C 31 4.342 2.230 3.722 1.00 0.17 N ATOM 428 CA HIS C 31 4.146 0.944 3.056 1.00 0.20 C ATOM 429 C HIS C 31 3.427 -0.053 3.954 1.00 0.22 C ATOM 430 O HIS C 31 2.426 -0.631 3.555 1.00 0.25 O ATOM 431 CB HIS C 31 5.490 0.372 2.603 1.00 0.26 C ATOM 432 CG HIS C 31 5.382 -0.860 1.746 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.969 -0.855 0.430 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.677 -2.153 2.037 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.024 -2.119 -0.023 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.448 -2.947 0.913 1.00 0.37 N ATOM 0 H HIS C 31 5.315 2.461 3.922 1.00 0.17 H new ATOM 0 HA HIS C 31 3.516 1.118 2.183 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.030 1.140 2.049 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.087 0.136 3.484 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.674 -0.038 -0.104 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.034 -2.511 2.991 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.755 -2.419 -1.025 1.00 0.38 H new ATOM 444 N GLU C 32 3.910 -0.221 5.178 1.00 0.27 N ATOM 445 CA GLU C 32 3.330 -1.197 6.097 1.00 0.33 C ATOM 446 C GLU C 32 1.874 -0.857 6.364 1.00 0.35 C ATOM 447 O GLU C 32 0.982 -1.696 6.237 1.00 0.41 O ATOM 448 CB GLU C 32 4.089 -1.196 7.420 1.00 0.42 C ATOM 449 CG GLU C 32 5.557 -1.555 7.297 1.00 0.90 C ATOM 450 CD GLU C 32 6.317 -1.214 8.556 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.294 -2.029 9.502 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.960 -0.145 8.602 1.00 2.56 O ATOM 0 H GLU C 32 4.699 0.302 5.558 1.00 0.27 H new ATOM 0 HA GLU C 32 3.401 -2.184 5.639 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.005 -0.208 7.873 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.610 -1.900 8.101 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.656 -2.620 7.088 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.993 -1.023 6.452 1.00 0.90 H new ATOM 459 N ASP C 33 1.666 0.400 6.719 1.00 0.35 N ATOM 460 CA ASP C 33 0.345 0.929 7.025 1.00 0.39 C ATOM 461 C ASP C 33 -0.584 0.849 5.820 1.00 0.38 C ATOM 462 O ASP C 33 -1.804 0.824 5.972 1.00 0.44 O ATOM 463 CB ASP C 33 0.465 2.377 7.496 1.00 0.42 C ATOM 464 CG ASP C 33 1.207 2.497 8.809 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.455 2.524 8.795 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.544 2.544 9.867 1.00 1.28 O ATOM 0 H ASP C 33 2.414 1.088 6.804 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.086 0.319 7.819 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.982 2.962 6.735 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.532 2.805 7.605 1.00 0.42 H new ATOM 471 N CYS C 34 -0.004 0.811 4.630 1.00 0.32 N ATOM 472 CA CYS C 34 -0.782 0.767 3.397 1.00 0.34 C ATOM 473 C CYS C 34 -1.515 -0.566 3.256 1.00 0.45 C ATOM 474 O CYS C 34 -2.578 -0.640 2.640 1.00 0.71 O ATOM 475 CB CYS C 34 0.124 1.000 2.185 1.00 0.37 C ATOM 476 SG CYS C 34 -0.756 1.000 0.595 1.00 1.35 S ATOM 0 H CYS C 34 1.006 0.810 4.490 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.526 1.562 3.441 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.636 1.955 2.305 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.892 0.227 2.164 1.00 0.37 H new ATOM 481 N HIS C 35 -0.953 -1.613 3.842 1.00 0.36 N ATOM 482 CA HIS C 35 -1.552 -2.941 3.763 1.00 0.44 C ATOM 483 C HIS C 35 -2.379 -3.221 5.014 1.00 0.54 C ATOM 484 O HIS C 35 -2.823 -4.346 5.248 1.00 0.71 O ATOM 485 CB HIS C 35 -0.467 -4.015 3.608 1.00 0.37 C ATOM 486 CG HIS C 35 0.471 -3.782 2.457 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.307 -4.315 1.194 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.616 -3.061 2.408 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.345 -3.914 0.445 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.171 -3.146 1.136 1.00 0.39 N ATOM 0 H HIS C 35 -0.085 -1.571 4.377 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.203 -2.971 2.889 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.113 -4.066 4.530 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.947 -4.985 3.480 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.464 -4.907 0.886 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.035 -2.504 3.233 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.488 -4.184 -0.591 1.00 0.38 H new ATOM 498 N ILE C 36 -2.580 -2.184 5.815 1.00 0.60 N ATOM 499 CA ILE C 36 -3.294 -2.307 7.075 1.00 0.78 C ATOM 500 C ILE C 36 -4.461 -1.321 7.121 1.00 0.98 C ATOM 501 O ILE C 36 -4.298 -0.143 6.806 1.00 1.18 O ATOM 502 CB ILE C 36 -2.351 -2.055 8.278 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.204 -3.073 8.271 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.116 -2.124 9.595 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.206 -2.883 9.396 1.00 1.31 C ATOM 0 H ILE C 36 -2.254 -1.239 5.610 1.00 0.60 H new ATOM 0 HA ILE C 36 -3.678 -3.325 7.144 1.00 0.78 H new ATOM 0 HB ILE C 36 -1.934 -1.052 8.183 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -1.623 -4.077 8.336 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -0.679 -3.007 7.318 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -2.431 -1.944 10.424 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -3.900 -1.366 9.601 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -3.565 -3.111 9.704 1.00 1.49 H new ATOM 0 HD11 ILE C 36 0.574 -3.641 9.322 1.00 1.31 H new ATOM 0 HD12 ILE C 36 0.242 -1.892 9.321 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -0.716 -2.979 10.355 1.00 1.31 H new ATOM 517 N PRO C 37 -5.659 -1.787 7.503 1.00 1.05 N ATOM 518 CA PRO C 37 -5.910 -3.185 7.862 1.00 0.99 C ATOM 519 C PRO C 37 -6.059 -4.075 6.630 1.00 1.12 C ATOM 520 O PRO C 37 -6.524 -3.618 5.584 1.00 1.33 O ATOM 521 CB PRO C 37 -7.242 -3.127 8.635 1.00 1.21 C ATOM 522 CG PRO C 37 -7.593 -1.677 8.751 1.00 1.36 C ATOM 523 CD PRO C 37 -6.874 -0.983 7.632 1.00 1.37 C ATOM 0 HA PRO C 37 -5.087 -3.611 8.435 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.022 -3.676 8.108 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.141 -3.583 9.620 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -8.670 -1.529 8.673 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -7.286 -1.278 9.718 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.459 -0.978 6.712 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -6.651 0.056 7.873 1.00 1.37 H new ATOM 531 N PRO C 38 -5.635 -5.348 6.727 1.00 1.25 N ATOM 532 CA PRO C 38 -5.861 -6.339 5.669 1.00 1.62 C ATOM 533 C PRO C 38 -7.352 -6.540 5.415 1.00 1.90 C ATOM 534 O PRO C 38 -8.014 -7.314 6.109 1.00 2.49 O ATOM 535 CB PRO C 38 -5.232 -7.623 6.223 1.00 1.84 C ATOM 536 CG PRO C 38 -4.283 -7.164 7.279 1.00 1.65 C ATOM 537 CD PRO C 38 -4.885 -5.914 7.861 1.00 1.28 C ATOM 0 HA PRO C 38 -5.431 -6.033 4.715 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -5.991 -8.288 6.636 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.714 -8.178 5.441 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -4.153 -7.928 8.045 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -3.298 -6.963 6.858 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -5.537 -6.136 8.706 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.119 -5.227 8.221 1.00 1.28 H new ATOM 545 N VAL C 39 -7.873 -5.826 4.431 1.00 1.84 N ATOM 546 CA VAL C 39 -9.303 -5.810 4.163 1.00 2.19 C ATOM 547 C VAL C 39 -9.705 -6.880 3.155 1.00 2.54 C ATOM 548 O VAL C 39 -8.855 -7.476 2.493 1.00 3.09 O ATOM 549 CB VAL C 39 -9.746 -4.432 3.643 1.00 2.81 C ATOM 550 CG1 VAL C 39 -9.611 -3.385 4.736 1.00 3.38 C ATOM 551 CG2 VAL C 39 -8.933 -4.033 2.421 1.00 3.37 C ATOM 0 H VAL C 39 -7.322 -5.245 3.799 1.00 1.84 H new ATOM 0 HA VAL C 39 -9.803 -6.022 5.108 1.00 2.19 H new ATOM 0 HB VAL C 39 -10.794 -4.496 3.351 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -9.928 -2.415 4.352 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -10.237 -3.662 5.584 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -8.571 -3.326 5.056 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -9.262 -3.055 2.069 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -7.877 -3.987 2.686 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -9.077 -4.771 1.631 1.00 3.37 H new ATOM 561 N GLU C 40 -11.009 -7.120 3.057 1.00 2.95 N ATOM 562 CA GLU C 40 -11.541 -8.100 2.120 1.00 3.83 C ATOM 563 C GLU C 40 -12.857 -7.616 1.507 1.00 4.07 C ATOM 564 O GLU C 40 -13.471 -8.313 0.695 1.00 4.86 O ATOM 565 CB GLU C 40 -11.765 -9.437 2.832 1.00 4.77 C ATOM 566 CG GLU C 40 -12.768 -9.351 3.971 1.00 5.29 C ATOM 567 CD GLU C 40 -12.998 -10.684 4.646 1.00 5.77 C ATOM 568 OE1 GLU C 40 -13.763 -11.507 4.102 1.00 6.04 O ATOM 569 OE2 GLU C 40 -12.424 -10.912 5.729 1.00 6.17 O ATOM 0 H GLU C 40 -11.718 -6.647 3.618 1.00 2.95 H new ATOM 0 HA GLU C 40 -10.815 -8.231 1.318 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -12.111 -10.173 2.107 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -10.813 -9.797 3.222 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -12.414 -8.631 4.709 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -13.716 -8.974 3.587 1.00 5.29 H new ATOM 576 N ALA C 41 -13.294 -6.427 1.903 1.00 3.75 N ATOM 577 CA ALA C 41 -14.558 -5.884 1.420 1.00 4.31 C ATOM 578 C ALA C 41 -14.396 -4.458 0.900 1.00 3.91 C ATOM 579 O ALA C 41 -15.080 -4.048 -0.038 1.00 4.35 O ATOM 580 CB ALA C 41 -15.614 -5.932 2.516 1.00 5.04 C ATOM 0 H ALA C 41 -12.794 -5.822 2.555 1.00 3.75 H new ATOM 0 HA ALA C 41 -14.886 -6.506 0.587 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -16.550 -5.523 2.137 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -15.769 -6.965 2.827 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -15.279 -5.343 3.370 1.00 5.04 H new ATOM 586 N GLU C 42 -13.489 -3.706 1.506 1.00 3.45 N ATOM 587 CA GLU C 42 -13.260 -2.325 1.096 1.00 3.39 C ATOM 588 C GLU C 42 -11.940 -2.195 0.346 1.00 3.01 C ATOM 589 O GLU C 42 -11.265 -3.194 0.104 1.00 3.48 O ATOM 590 CB GLU C 42 -13.274 -1.390 2.307 1.00 3.87 C ATOM 591 CG GLU C 42 -14.615 -1.333 3.017 1.00 4.45 C ATOM 592 CD GLU C 42 -14.641 -0.291 4.111 1.00 4.95 C ATOM 593 OE1 GLU C 42 -14.924 0.889 3.811 1.00 5.36 O ATOM 594 OE2 GLU C 42 -14.381 -0.645 5.279 1.00 5.25 O ATOM 0 H GLU C 42 -12.903 -4.024 2.278 1.00 3.45 H new ATOM 0 HA GLU C 42 -14.069 -2.036 0.425 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -12.511 -1.715 3.015 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -13.001 -0.386 1.983 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -15.399 -1.115 2.292 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -14.839 -2.310 3.444 1.00 4.45 H new ATOM 601 N ARG C 43 -11.586 -0.958 -0.009 1.00 2.70 N ATOM 602 CA ARG C 43 -10.368 -0.668 -0.768 1.00 2.78 C ATOM 603 C ARG C 43 -10.366 -1.418 -2.095 1.00 2.37 C ATOM 604 O ARG C 43 -9.577 -2.338 -2.308 1.00 2.81 O ATOM 605 CB ARG C 43 -9.102 -1.001 0.036 1.00 3.51 C ATOM 606 CG ARG C 43 -8.784 -0.011 1.153 1.00 4.14 C ATOM 607 CD ARG C 43 -9.729 -0.139 2.341 1.00 4.90 C ATOM 608 NE ARG C 43 -9.443 0.857 3.377 1.00 5.50 N ATOM 609 CZ ARG C 43 -9.891 0.790 4.631 1.00 6.34 C ATOM 610 NH1 ARG C 43 -10.668 -0.215 5.012 1.00 6.70 N ATOM 611 NH2 ARG C 43 -9.570 1.741 5.501 1.00 7.08 N ATOM 0 H ARG C 43 -12.135 -0.130 0.221 1.00 2.70 H new ATOM 0 HA ARG C 43 -10.360 0.403 -0.970 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -9.213 -1.995 0.469 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -8.254 -1.044 -0.647 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -7.760 -0.168 1.491 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.838 1.004 0.759 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -10.758 -0.023 2.000 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -9.644 -1.139 2.766 1.00 4.90 H new ATOM 0 HE ARG C 43 -8.862 1.655 3.122 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -10.926 -0.942 4.344 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -11.008 -0.261 5.973 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -8.981 2.521 5.209 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -9.912 1.691 6.461 1.00 7.08 H new ATOM 625 N THR C 44 -11.265 -1.024 -2.979 1.00 2.06 N ATOM 626 CA THR C 44 -11.387 -1.661 -4.277 1.00 2.06 C ATOM 627 C THR C 44 -11.869 -0.648 -5.315 1.00 2.16 C ATOM 628 O THR C 44 -12.658 0.244 -4.997 1.00 2.44 O ATOM 629 CB THR C 44 -12.347 -2.873 -4.214 1.00 2.52 C ATOM 630 OG1 THR C 44 -12.474 -3.487 -5.503 1.00 2.71 O ATOM 631 CG2 THR C 44 -13.723 -2.466 -3.705 1.00 3.35 C ATOM 0 H THR C 44 -11.924 -0.262 -2.820 1.00 2.06 H new ATOM 0 HA THR C 44 -10.404 -2.029 -4.573 1.00 2.06 H new ATOM 0 HB THR C 44 -11.918 -3.591 -3.515 1.00 2.52 H new ATOM 0 HG1 THR C 44 -13.083 -4.252 -5.442 1.00 2.71 H new ATOM 0 HG21 THR C 44 -14.373 -3.341 -3.673 1.00 3.35 H new ATOM 0 HG22 THR C 44 -13.631 -2.046 -2.704 1.00 3.35 H new ATOM 0 HG23 THR C 44 -14.152 -1.720 -4.374 1.00 3.35 H new ATOM 639 N PRO C 45 -11.381 -0.746 -6.565 1.00 2.33 N ATOM 640 CA PRO C 45 -10.427 -1.782 -6.981 1.00 2.39 C ATOM 641 C PRO C 45 -8.996 -1.451 -6.567 1.00 2.07 C ATOM 642 O PRO C 45 -8.100 -2.290 -6.646 1.00 2.57 O ATOM 643 CB PRO C 45 -10.559 -1.769 -8.504 1.00 3.07 C ATOM 644 CG PRO C 45 -10.901 -0.355 -8.833 1.00 3.27 C ATOM 645 CD PRO C 45 -11.734 0.153 -7.680 1.00 2.88 C ATOM 0 HA PRO C 45 -10.636 -2.748 -6.522 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -9.631 -2.076 -8.986 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -11.336 -2.455 -8.842 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -10.000 0.245 -8.957 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -11.455 -0.296 -9.770 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -11.500 1.192 -7.445 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -12.799 0.109 -7.907 1.00 2.88 H new ATOM 653 N TRP C 46 -8.798 -0.222 -6.122 1.00 1.46 N ATOM 654 CA TRP C 46 -7.489 0.242 -5.701 1.00 1.16 C ATOM 655 C TRP C 46 -7.661 1.275 -4.592 1.00 0.93 C ATOM 656 O TRP C 46 -7.551 0.941 -3.417 1.00 1.34 O ATOM 657 CB TRP C 46 -6.732 0.823 -6.907 1.00 1.27 C ATOM 658 CG TRP C 46 -5.324 1.246 -6.617 1.00 1.17 C ATOM 659 CD1 TRP C 46 -4.276 0.437 -6.288 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.806 2.580 -6.664 1.00 1.05 C ATOM 661 NE1 TRP C 46 -3.139 1.188 -6.113 1.00 1.60 N ATOM 662 CE2 TRP C 46 -3.439 2.507 -6.341 1.00 1.34 C ATOM 663 CE3 TRP C 46 -5.368 3.831 -6.945 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.626 3.637 -6.294 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.559 4.948 -6.898 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.203 4.846 -6.576 1.00 1.35 C ATOM 0 H TRP C 46 -9.536 0.478 -6.043 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.900 -0.587 -5.309 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -6.717 0.078 -7.703 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -7.285 1.683 -7.286 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -4.332 -0.636 -6.181 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -2.222 0.824 -5.856 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -6.415 3.920 -7.194 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.578 3.562 -6.044 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.981 5.918 -7.114 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.597 5.740 -6.549 1.00 1.35 H new ATOM 677 N ASN C 47 -7.979 2.508 -4.982 1.00 0.83 N ATOM 678 CA ASN C 47 -8.301 3.586 -4.039 1.00 0.68 C ATOM 679 C ASN C 47 -7.170 3.838 -3.041 1.00 0.56 C ATOM 680 O ASN C 47 -7.115 3.209 -1.984 1.00 0.75 O ATOM 681 CB ASN C 47 -9.595 3.274 -3.270 1.00 0.92 C ATOM 682 CG ASN C 47 -10.835 3.282 -4.148 1.00 1.64 C ATOM 683 OD1 ASN C 47 -10.781 2.962 -5.337 1.00 2.49 O ATOM 684 ND2 ASN C 47 -11.967 3.643 -3.566 1.00 2.18 N ATOM 0 H ASN C 47 -8.022 2.792 -5.961 1.00 0.83 H new ATOM 0 HA ASN C 47 -8.438 4.488 -4.635 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.501 2.297 -2.796 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -9.720 4.005 -2.471 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -12.833 3.663 -4.104 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -11.973 3.901 -2.579 1.00 2.18 H new ATOM 691 N CYS C 48 -6.283 4.773 -3.364 1.00 0.39 N ATOM 692 CA CYS C 48 -5.193 5.118 -2.460 1.00 0.28 C ATOM 693 C CYS C 48 -5.744 5.750 -1.191 1.00 0.25 C ATOM 694 O CYS C 48 -6.146 6.917 -1.182 1.00 0.27 O ATOM 695 CB CYS C 48 -4.198 6.067 -3.126 1.00 0.24 C ATOM 696 SG CYS C 48 -2.870 6.630 -2.029 1.00 0.19 S ATOM 0 H CYS C 48 -6.297 5.301 -4.237 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.666 4.199 -2.205 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.756 5.567 -3.988 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.737 6.936 -3.503 1.00 0.24 H new ATOM 701 N ILE C 49 -5.749 4.970 -0.120 1.00 0.27 N ATOM 702 CA ILE C 49 -6.325 5.396 1.147 1.00 0.34 C ATOM 703 C ILE C 49 -5.657 6.660 1.681 1.00 0.35 C ATOM 704 O ILE C 49 -6.317 7.516 2.266 1.00 0.46 O ATOM 705 CB ILE C 49 -6.248 4.275 2.209 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.829 3.694 2.278 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.270 3.186 1.906 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.684 2.539 3.248 1.00 0.47 C ATOM 0 H ILE C 49 -5.356 4.029 -0.104 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.373 5.621 0.950 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.485 4.702 3.184 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.536 3.359 1.283 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.137 4.485 2.565 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.203 2.404 2.662 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.272 3.615 1.915 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -7.066 2.759 0.924 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.654 2.184 3.239 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.944 2.873 4.252 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.350 1.729 2.951 1.00 0.47 H new ATOM 720 N PHE C 50 -4.359 6.797 1.449 1.00 0.30 N ATOM 721 CA PHE C 50 -3.625 7.953 1.953 1.00 0.37 C ATOM 722 C PHE C 50 -3.933 9.212 1.152 1.00 0.40 C ATOM 723 O PHE C 50 -3.898 10.311 1.687 1.00 0.57 O ATOM 724 CB PHE C 50 -2.121 7.676 1.993 1.00 0.39 C ATOM 725 CG PHE C 50 -1.781 6.588 2.970 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.958 6.770 4.330 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.246 5.389 2.521 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.610 5.779 5.224 1.00 0.91 C ATOM 729 CE2 PHE C 50 -0.902 4.392 3.411 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.219 4.567 4.789 1.00 0.89 C ATOM 0 H PHE C 50 -3.796 6.131 0.921 1.00 0.30 H new ATOM 0 HA PHE C 50 -3.961 8.131 2.975 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -1.777 7.392 0.998 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -1.590 8.588 2.266 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.373 7.698 4.695 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.097 5.234 1.463 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.652 5.978 6.285 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.403 3.497 3.070 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.146 3.737 5.476 1.00 0.89 H new ATOM 740 N CYS C 51 -4.247 9.055 -0.126 1.00 0.27 N ATOM 741 CA CYS C 51 -4.670 10.192 -0.938 1.00 0.31 C ATOM 742 C CYS C 51 -6.089 10.620 -0.571 1.00 0.46 C ATOM 743 O CYS C 51 -6.478 11.768 -0.791 1.00 0.57 O ATOM 744 CB CYS C 51 -4.572 9.880 -2.435 1.00 0.24 C ATOM 745 SG CYS C 51 -2.938 10.193 -3.143 1.00 0.29 S ATOM 0 H CYS C 51 -4.218 8.163 -0.621 1.00 0.27 H new ATOM 0 HA CYS C 51 -3.992 11.019 -0.726 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.833 8.834 -2.596 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.310 10.478 -2.970 1.00 0.24 H new ATOM 750 N ARG C 52 -6.864 9.693 -0.025 1.00 0.53 N ATOM 751 CA ARG C 52 -8.240 9.983 0.356 1.00 0.75 C ATOM 752 C ARG C 52 -8.312 10.559 1.769 1.00 0.88 C ATOM 753 O ARG C 52 -9.119 11.445 2.045 1.00 1.08 O ATOM 754 CB ARG C 52 -9.090 8.712 0.269 1.00 0.91 C ATOM 755 CG ARG C 52 -9.086 8.065 -1.107 1.00 1.41 C ATOM 756 CD ARG C 52 -9.859 6.757 -1.101 1.00 1.99 C ATOM 757 NE ARG C 52 -11.278 6.964 -0.817 1.00 2.73 N ATOM 758 CZ ARG C 52 -11.988 6.234 0.041 1.00 3.62 C ATOM 759 NH1 ARG C 52 -11.414 5.253 0.727 1.00 3.97 N ATOM 760 NH2 ARG C 52 -13.276 6.492 0.219 1.00 4.55 N ATOM 0 H ARG C 52 -6.565 8.736 0.164 1.00 0.53 H new ATOM 0 HA ARG C 52 -8.631 10.728 -0.337 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.725 7.991 1.000 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.117 8.953 0.544 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -9.526 8.747 -1.834 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -8.059 7.882 -1.423 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -9.750 6.266 -2.068 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -9.433 6.087 -0.354 1.00 1.99 H new ATOM 0 HE ARG C 52 -11.756 7.718 -1.309 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -10.422 5.054 0.599 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -11.965 4.699 1.382 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -13.721 7.248 -0.301 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -13.822 5.934 0.876 1.00 4.55 H new ATOM 774 N MET C 53 -7.460 10.060 2.658 1.00 0.86 N ATOM 775 CA MET C 53 -7.486 10.477 4.059 1.00 1.07 C ATOM 776 C MET C 53 -6.542 11.644 4.313 1.00 1.75 C ATOM 777 O MET C 53 -6.748 12.430 5.237 1.00 2.25 O ATOM 778 CB MET C 53 -7.113 9.310 4.981 1.00 1.66 C ATOM 779 CG MET C 53 -8.085 8.144 4.918 1.00 2.21 C ATOM 780 SD MET C 53 -7.563 6.745 5.931 1.00 3.38 S ATOM 781 CE MET C 53 -7.566 7.484 7.564 1.00 3.99 C ATOM 0 H MET C 53 -6.744 9.368 2.436 1.00 0.86 H new ATOM 0 HA MET C 53 -8.504 10.800 4.279 1.00 1.07 H new ATOM 0 HB2 MET C 53 -6.117 8.955 4.717 1.00 1.66 H new ATOM 0 HB3 MET C 53 -7.061 9.673 6.008 1.00 1.66 H new ATOM 0 HG2 MET C 53 -9.069 8.478 5.247 1.00 2.21 H new ATOM 0 HG3 MET C 53 -8.189 7.819 3.883 1.00 2.21 H new ATOM 0 HE1 MET C 53 -7.965 6.771 8.285 1.00 3.99 H new ATOM 0 HE2 MET C 53 -6.547 7.751 7.844 1.00 3.99 H new ATOM 0 HE3 MET C 53 -8.187 8.380 7.557 1.00 3.99 H new ATOM 791 N LYS C 54 -5.510 11.757 3.496 1.00 2.39 N ATOM 792 CA LYS C 54 -4.493 12.783 3.684 1.00 3.47 C ATOM 793 C LYS C 54 -4.365 13.630 2.427 1.00 4.06 C ATOM 794 O LYS C 54 -5.168 13.508 1.503 1.00 4.54 O ATOM 795 CB LYS C 54 -3.144 12.138 4.012 1.00 4.30 C ATOM 796 CG LYS C 54 -3.156 11.283 5.273 1.00 4.89 C ATOM 797 CD LYS C 54 -1.812 10.609 5.507 1.00 5.90 C ATOM 798 CE LYS C 54 -0.686 11.626 5.633 1.00 6.69 C ATOM 799 NZ LYS C 54 -0.906 12.563 6.765 1.00 7.40 N ATOM 0 H LYS C 54 -5.352 11.150 2.692 1.00 2.39 H new ATOM 0 HA LYS C 54 -4.793 13.421 4.515 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -2.834 11.520 3.169 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -2.396 12.922 4.124 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -3.406 11.905 6.132 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -3.935 10.524 5.191 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -1.860 10.006 6.414 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -1.598 9.929 4.683 1.00 5.90 H new ATOM 0 HE2 LYS C 54 0.260 11.104 5.774 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -0.603 12.192 4.705 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -0.058 13.149 6.900 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -1.720 13.175 6.556 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -1.094 12.021 7.633 1.00 7.40 H new ATOM 813 N GLU C 55 -3.358 14.488 2.398 1.00 4.51 N ATOM 814 CA GLU C 55 -3.106 15.323 1.238 1.00 5.50 C ATOM 815 C GLU C 55 -1.605 15.459 1.007 1.00 6.29 C ATOM 816 O GLU C 55 -0.909 16.152 1.753 1.00 6.66 O ATOM 817 CB GLU C 55 -3.749 16.701 1.423 1.00 5.86 C ATOM 818 CG GLU C 55 -3.619 17.609 0.211 1.00 6.37 C ATOM 819 CD GLU C 55 -4.268 18.959 0.429 1.00 7.01 C ATOM 820 OE1 GLU C 55 -5.502 19.061 0.284 1.00 7.46 O ATOM 821 OE2 GLU C 55 -3.545 19.926 0.741 1.00 7.31 O ATOM 0 H GLU C 55 -2.702 14.624 3.167 1.00 4.51 H new ATOM 0 HA GLU C 55 -3.552 14.852 0.362 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -4.806 16.570 1.655 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -3.293 17.192 2.283 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -2.564 17.750 -0.023 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -4.075 17.125 -0.653 1.00 6.37 H new ATOM 828 N SER C 56 -1.111 14.768 -0.004 1.00 6.83 N ATOM 829 CA SER C 56 0.295 14.826 -0.356 1.00 7.85 C ATOM 830 C SER C 56 0.480 15.739 -1.565 1.00 8.84 C ATOM 831 O SER C 56 0.477 16.975 -1.383 1.00 9.19 O ATOM 832 CB SER C 56 0.821 13.413 -0.647 1.00 8.01 C ATOM 833 OG SER C 56 2.232 13.400 -0.808 1.00 8.31 O ATOM 834 OXT SER C 56 0.610 15.224 -2.698 1.00 9.43 O ATOM 0 H SER C 56 -1.668 14.156 -0.600 1.00 6.83 H new ATOM 0 HA SER C 56 0.866 15.235 0.478 1.00 7.85 H new ATOM 0 HB2 SER C 56 0.542 12.746 0.168 1.00 8.01 H new ATOM 0 HB3 SER C 56 0.348 13.028 -1.550 1.00 8.01 H new ATOM 0 HG SER C 56 2.532 12.485 -0.990 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.682 8.267 -3.110 1.00 0.21 ZN HETATM 842 ZN ZN C 102 3.870 -4.187 0.938 1.00 0.33 ZN