USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=8 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 -152:sc= -0.576 USER MOD Set 1.2: C 31 HIS : no HE2:sc= -2.22 K(o=-6.7,f=-8.9!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -3.94! C(o=-6.7!,f=-9.3!) USER MOD Single : C 1 GLY N :NH3+ 180:sc= 0 (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= -0.565 K(o=-0.57,f=0) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : C 44 THR OG1 : rot 180:sc= -0.909 USER MOD Single : C 47 ASN : amide:sc= -0.445 K(o=-0.44,f=-1.3) USER MOD Single : C 53 MET CE :methyl 160:sc= -0.112 (180deg=-0.621) USER MOD Single : C 54 LYS NZ :NH3+ 166:sc= 1.21 (180deg=1.01) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 13.446 0.812 -15.299 1.00 9.72 N ATOM 2 CA GLY C 1 13.642 -0.586 -14.845 1.00 9.27 C ATOM 3 C GLY C 1 13.858 -0.691 -13.346 1.00 8.70 C ATOM 4 O GLY C 1 13.218 -1.503 -12.675 1.00 8.65 O ATOM 0 H1 GLY C 1 13.303 0.826 -16.329 1.00 9.72 H new ATOM 0 H2 GLY C 1 12.611 1.216 -14.828 1.00 9.72 H new ATOM 0 H3 GLY C 1 14.286 1.376 -15.058 1.00 9.72 H new ATOM 0 HA2 GLY C 1 12.772 -1.180 -15.125 1.00 9.27 H new ATOM 0 HA3 GLY C 1 14.500 -1.015 -15.362 1.00 9.27 H new ATOM 10 N ALA C 2 14.745 0.143 -12.814 1.00 8.53 N ATOM 11 CA ALA C 2 15.102 0.093 -11.399 1.00 8.31 C ATOM 12 C ALA C 2 13.957 0.569 -10.509 1.00 7.77 C ATOM 13 O ALA C 2 13.845 0.158 -9.356 1.00 7.87 O ATOM 14 CB ALA C 2 16.352 0.921 -11.145 1.00 9.32 C ATOM 0 H ALA C 2 15.233 0.866 -13.344 1.00 8.53 H new ATOM 0 HA ALA C 2 15.304 -0.947 -11.143 1.00 8.31 H new ATOM 0 HB1 ALA C 2 16.609 0.877 -10.087 1.00 9.32 H new ATOM 0 HB2 ALA C 2 17.178 0.524 -11.736 1.00 9.32 H new ATOM 0 HB3 ALA C 2 16.167 1.957 -11.430 1.00 9.32 H new ATOM 20 N MET C 3 13.100 1.429 -11.046 1.00 7.49 N ATOM 21 CA MET C 3 11.967 1.948 -10.284 1.00 7.30 C ATOM 22 C MET C 3 10.852 0.914 -10.199 1.00 6.70 C ATOM 23 O MET C 3 9.918 1.051 -9.409 1.00 6.89 O ATOM 24 CB MET C 3 11.444 3.246 -10.902 1.00 7.75 C ATOM 25 CG MET C 3 12.402 4.415 -10.742 1.00 7.94 C ATOM 26 SD MET C 3 11.766 5.943 -11.452 1.00 9.10 S ATOM 27 CE MET C 3 13.108 7.062 -11.069 1.00 9.26 C ATOM 0 H MET C 3 13.166 1.781 -12.001 1.00 7.49 H new ATOM 0 HA MET C 3 12.314 2.164 -9.273 1.00 7.30 H new ATOM 0 HB2 MET C 3 11.253 3.084 -11.963 1.00 7.75 H new ATOM 0 HB3 MET C 3 10.490 3.501 -10.441 1.00 7.75 H new ATOM 0 HG2 MET C 3 12.605 4.569 -9.682 1.00 7.94 H new ATOM 0 HG3 MET C 3 13.352 4.168 -11.216 1.00 7.94 H new ATOM 0 HE1 MET C 3 12.870 8.058 -11.444 1.00 9.26 H new ATOM 0 HE2 MET C 3 13.249 7.105 -9.989 1.00 9.26 H new ATOM 0 HE3 MET C 3 14.024 6.706 -11.541 1.00 9.26 H new ATOM 37 N GLY C 4 10.962 -0.127 -11.013 1.00 6.28 N ATOM 38 CA GLY C 4 10.010 -1.220 -10.955 1.00 5.98 C ATOM 39 C GLY C 4 10.494 -2.323 -10.040 1.00 5.54 C ATOM 40 O GLY C 4 9.860 -3.375 -9.922 1.00 5.78 O ATOM 0 H GLY C 4 11.695 -0.235 -11.714 1.00 6.28 H new ATOM 0 HA2 GLY C 4 9.048 -0.849 -10.603 1.00 5.98 H new ATOM 0 HA3 GLY C 4 9.850 -1.619 -11.957 1.00 5.98 H new ATOM 44 N MET C 5 11.629 -2.081 -9.399 1.00 5.20 N ATOM 45 CA MET C 5 12.204 -3.035 -8.468 1.00 5.05 C ATOM 46 C MET C 5 12.099 -2.506 -7.044 1.00 4.43 C ATOM 47 O MET C 5 12.855 -1.622 -6.639 1.00 4.40 O ATOM 48 CB MET C 5 13.666 -3.317 -8.815 1.00 5.60 C ATOM 49 CG MET C 5 14.341 -4.278 -7.849 1.00 5.93 C ATOM 50 SD MET C 5 13.500 -5.871 -7.761 1.00 6.97 S ATOM 51 CE MET C 5 14.408 -6.652 -6.431 1.00 7.52 C ATOM 0 H MET C 5 12.172 -1.224 -9.510 1.00 5.20 H new ATOM 0 HA MET C 5 11.645 -3.968 -8.544 1.00 5.05 H new ATOM 0 HB2 MET C 5 13.720 -3.729 -9.823 1.00 5.60 H new ATOM 0 HB3 MET C 5 14.217 -2.377 -8.825 1.00 5.60 H new ATOM 0 HG2 MET C 5 15.375 -4.433 -8.158 1.00 5.93 H new ATOM 0 HG3 MET C 5 14.369 -3.830 -6.856 1.00 5.93 H new ATOM 0 HE1 MET C 5 14.007 -7.650 -6.253 1.00 7.52 H new ATOM 0 HE2 MET C 5 15.461 -6.727 -6.704 1.00 7.52 H new ATOM 0 HE3 MET C 5 14.310 -6.055 -5.524 1.00 7.52 H new ATOM 61 N ARG C 6 11.152 -3.038 -6.296 1.00 4.24 N ATOM 62 CA ARG C 6 10.949 -2.620 -4.922 1.00 3.84 C ATOM 63 C ARG C 6 11.530 -3.644 -3.957 1.00 3.44 C ATOM 64 O ARG C 6 11.045 -4.771 -3.865 1.00 3.62 O ATOM 65 CB ARG C 6 9.459 -2.404 -4.644 1.00 4.42 C ATOM 66 CG ARG C 6 8.881 -1.184 -5.345 1.00 4.83 C ATOM 67 CD ARG C 6 7.389 -1.046 -5.094 1.00 5.12 C ATOM 68 NE ARG C 6 6.868 0.223 -5.597 1.00 5.50 N ATOM 69 CZ ARG C 6 5.584 0.456 -5.864 1.00 6.05 C ATOM 70 NH1 ARG C 6 4.687 -0.515 -5.731 1.00 6.23 N ATOM 71 NH2 ARG C 6 5.200 1.658 -6.279 1.00 6.70 N ATOM 0 H ARG C 6 10.510 -3.762 -6.617 1.00 4.24 H new ATOM 0 HA ARG C 6 11.470 -1.675 -4.770 1.00 3.84 H new ATOM 0 HB2 ARG C 6 8.907 -3.289 -4.959 1.00 4.42 H new ATOM 0 HB3 ARG C 6 9.309 -2.300 -3.569 1.00 4.42 H new ATOM 0 HG2 ARG C 6 9.393 -0.287 -4.996 1.00 4.83 H new ATOM 0 HG3 ARG C 6 9.064 -1.259 -6.417 1.00 4.83 H new ATOM 0 HD2 ARG C 6 6.862 -1.871 -5.574 1.00 5.12 H new ATOM 0 HD3 ARG C 6 7.192 -1.121 -4.025 1.00 5.12 H new ATOM 0 HE ARG C 6 7.532 0.981 -5.754 1.00 5.50 H new ATOM 0 HH11 ARG C 6 4.981 -1.442 -5.424 1.00 6.23 H new ATOM 0 HH12 ARG C 6 3.705 -0.333 -5.936 1.00 6.23 H new ATOM 0 HH21 ARG C 6 5.888 2.402 -6.393 1.00 6.70 H new ATOM 0 HH22 ARG C 6 4.217 1.837 -6.484 1.00 6.70 H new ATOM 85 N ASN C 7 12.586 -3.250 -3.256 1.00 3.12 N ATOM 86 CA ASN C 7 13.217 -4.114 -2.262 1.00 2.89 C ATOM 87 C ASN C 7 12.376 -4.130 -0.993 1.00 2.41 C ATOM 88 O ASN C 7 12.483 -3.237 -0.148 1.00 2.30 O ATOM 89 CB ASN C 7 14.644 -3.635 -1.964 1.00 3.14 C ATOM 90 CG ASN C 7 15.367 -4.474 -0.919 1.00 3.69 C ATOM 91 OD1 ASN C 7 16.197 -3.957 -0.170 1.00 3.92 O ATOM 92 ND2 ASN C 7 15.085 -5.769 -0.868 1.00 4.47 N ATOM 0 H ASN C 7 13.026 -2.335 -3.357 1.00 3.12 H new ATOM 0 HA ASN C 7 13.279 -5.128 -2.656 1.00 2.89 H new ATOM 0 HB2 ASN C 7 15.222 -3.646 -2.888 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.607 -2.600 -1.624 1.00 3.14 H new ATOM 0 HD21 ASN C 7 15.561 -6.368 -0.194 1.00 4.47 H new ATOM 0 HD22 ASN C 7 14.392 -6.165 -1.503 1.00 4.47 H new ATOM 99 N LEU C 8 11.528 -5.139 -0.881 1.00 2.43 N ATOM 100 CA LEU C 8 10.571 -5.233 0.209 1.00 2.22 C ATOM 101 C LEU C 8 10.621 -6.617 0.841 1.00 2.05 C ATOM 102 O LEU C 8 9.941 -7.541 0.391 1.00 2.28 O ATOM 103 CB LEU C 8 9.168 -4.949 -0.322 1.00 2.67 C ATOM 104 CG LEU C 8 9.010 -3.609 -1.041 1.00 3.12 C ATOM 105 CD1 LEU C 8 7.682 -3.550 -1.771 1.00 3.73 C ATOM 106 CD2 LEU C 8 9.130 -2.454 -0.058 1.00 3.28 C ATOM 0 H LEU C 8 11.484 -5.915 -1.542 1.00 2.43 H new ATOM 0 HA LEU C 8 10.825 -4.497 0.972 1.00 2.22 H new ATOM 0 HB2 LEU C 8 8.886 -5.748 -1.008 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.466 -4.982 0.511 1.00 2.67 H new ATOM 0 HG LEU C 8 9.811 -3.518 -1.775 1.00 3.12 H new ATOM 0 HD11 LEU C 8 7.587 -2.589 -2.277 1.00 3.73 H new ATOM 0 HD12 LEU C 8 7.635 -4.353 -2.506 1.00 3.73 H new ATOM 0 HD13 LEU C 8 6.868 -3.665 -1.055 1.00 3.73 H new ATOM 0 HD21 LEU C 8 9.015 -1.510 -0.590 1.00 3.28 H new ATOM 0 HD22 LEU C 8 8.353 -2.540 0.701 1.00 3.28 H new ATOM 0 HD23 LEU C 8 10.109 -2.484 0.420 1.00 3.28 H new ATOM 118 N ASP C 9 11.432 -6.757 1.881 1.00 1.84 N ATOM 119 CA ASP C 9 11.601 -8.047 2.542 1.00 2.00 C ATOM 120 C ASP C 9 10.774 -8.114 3.818 1.00 1.50 C ATOM 121 O ASP C 9 10.366 -9.195 4.243 1.00 1.80 O ATOM 122 CB ASP C 9 13.077 -8.303 2.874 1.00 2.47 C ATOM 123 CG ASP C 9 13.534 -7.581 4.128 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.826 -6.369 4.053 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.606 -8.224 5.198 1.00 3.42 O ATOM 0 H ASP C 9 11.981 -5.998 2.285 1.00 1.84 H new ATOM 0 HA ASP C 9 11.254 -8.817 1.853 1.00 2.00 H new ATOM 0 HB2 ASP C 9 13.235 -9.374 2.999 1.00 2.47 H new ATOM 0 HB3 ASP C 9 13.694 -7.986 2.033 1.00 2.47 H new ATOM 130 N GLU C 10 10.523 -6.957 4.418 1.00 0.94 N ATOM 131 CA GLU C 10 9.813 -6.893 5.687 1.00 0.79 C ATOM 132 C GLU C 10 8.316 -7.071 5.477 1.00 0.64 C ATOM 133 O GLU C 10 7.640 -7.736 6.266 1.00 0.77 O ATOM 134 CB GLU C 10 10.106 -5.562 6.387 1.00 1.08 C ATOM 135 CG GLU C 10 9.374 -5.382 7.705 1.00 1.88 C ATOM 136 CD GLU C 10 9.715 -4.071 8.383 1.00 2.35 C ATOM 137 OE1 GLU C 10 9.184 -3.021 7.962 1.00 2.58 O ATOM 138 OE2 GLU C 10 10.520 -4.079 9.336 1.00 2.92 O ATOM 0 H GLU C 10 10.802 -6.050 4.045 1.00 0.94 H new ATOM 0 HA GLU C 10 10.163 -7.707 6.322 1.00 0.79 H new ATOM 0 HB2 GLU C 10 11.179 -5.486 6.566 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.835 -4.745 5.719 1.00 1.08 H new ATOM 0 HG2 GLU C 10 8.299 -5.428 7.529 1.00 1.88 H new ATOM 0 HG3 GLU C 10 9.624 -6.208 8.371 1.00 1.88 H new ATOM 145 N CYS C 11 7.805 -6.472 4.415 1.00 0.58 N ATOM 146 CA CYS C 11 6.399 -6.588 4.076 1.00 0.44 C ATOM 147 C CYS C 11 6.063 -8.007 3.620 1.00 0.37 C ATOM 148 O CYS C 11 6.254 -8.371 2.457 1.00 0.37 O ATOM 149 CB CYS C 11 6.053 -5.585 2.987 1.00 0.42 C ATOM 150 SG CYS C 11 4.294 -5.489 2.595 1.00 0.31 S ATOM 0 H CYS C 11 8.347 -5.897 3.770 1.00 0.58 H new ATOM 0 HA CYS C 11 5.806 -6.373 4.965 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.399 -4.598 3.295 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.601 -5.846 2.082 1.00 0.42 H new ATOM 155 N GLU C 12 5.566 -8.798 4.558 1.00 0.38 N ATOM 156 CA GLU C 12 5.196 -10.184 4.309 1.00 0.38 C ATOM 157 C GLU C 12 4.123 -10.290 3.229 1.00 0.32 C ATOM 158 O GLU C 12 4.210 -11.117 2.327 1.00 0.36 O ATOM 159 CB GLU C 12 4.678 -10.801 5.605 1.00 0.46 C ATOM 160 CG GLU C 12 4.294 -12.262 5.484 1.00 1.30 C ATOM 161 CD GLU C 12 3.511 -12.748 6.680 1.00 1.87 C ATOM 162 OE1 GLU C 12 4.115 -12.977 7.745 1.00 2.11 O ATOM 163 OE2 GLU C 12 2.276 -12.889 6.566 1.00 2.70 O ATOM 0 H GLU C 12 5.407 -8.496 5.519 1.00 0.38 H new ATOM 0 HA GLU C 12 6.079 -10.719 3.959 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.444 -10.700 6.374 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.810 -10.235 5.943 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.701 -12.406 4.581 1.00 1.30 H new ATOM 0 HG3 GLU C 12 5.195 -12.865 5.373 1.00 1.30 H new ATOM 170 N VAL C 13 3.124 -9.428 3.323 1.00 0.28 N ATOM 171 CA VAL C 13 1.970 -9.482 2.438 1.00 0.28 C ATOM 172 C VAL C 13 2.355 -9.256 0.971 1.00 0.22 C ATOM 173 O VAL C 13 1.742 -9.827 0.069 1.00 0.22 O ATOM 174 CB VAL C 13 0.888 -8.473 2.890 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.475 -7.088 3.039 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.286 -8.446 1.928 1.00 0.90 C ATOM 0 H VAL C 13 3.089 -8.675 4.010 1.00 0.28 H new ATOM 0 HA VAL C 13 1.556 -10.488 2.506 1.00 0.28 H new ATOM 0 HB VAL C 13 0.519 -8.804 3.861 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.696 -6.395 3.358 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.270 -7.108 3.784 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.883 -6.761 2.083 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.026 -7.726 2.277 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.062 -8.156 0.937 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.738 -9.436 1.878 1.00 0.90 H new ATOM 186 N CYS C 14 3.387 -8.454 0.727 1.00 0.22 N ATOM 187 CA CYS C 14 3.868 -8.245 -0.635 1.00 0.23 C ATOM 188 C CYS C 14 4.476 -9.523 -1.206 1.00 0.21 C ATOM 189 O CYS C 14 4.463 -9.739 -2.417 1.00 0.27 O ATOM 190 CB CYS C 14 4.873 -7.099 -0.701 1.00 0.31 C ATOM 191 SG CYS C 14 4.130 -5.505 -1.127 1.00 0.42 S ATOM 0 H CYS C 14 3.901 -7.944 1.445 1.00 0.22 H new ATOM 0 HA CYS C 14 3.007 -7.973 -1.246 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.374 -7.011 0.263 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.639 -7.341 -1.437 1.00 0.31 H new ATOM 196 N ARG C 15 4.995 -10.376 -0.328 1.00 0.21 N ATOM 197 CA ARG C 15 5.527 -11.668 -0.750 1.00 0.27 C ATOM 198 C ARG C 15 4.408 -12.523 -1.322 1.00 0.27 C ATOM 199 O ARG C 15 4.594 -13.264 -2.286 1.00 0.36 O ATOM 200 CB ARG C 15 6.154 -12.420 0.420 1.00 0.36 C ATOM 201 CG ARG C 15 7.302 -11.705 1.110 1.00 1.07 C ATOM 202 CD ARG C 15 7.860 -12.573 2.224 1.00 1.04 C ATOM 203 NE ARG C 15 8.896 -11.905 3.013 1.00 1.79 N ATOM 204 CZ ARG C 15 9.766 -12.560 3.782 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.736 -13.887 3.844 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.664 -11.891 4.494 1.00 3.06 N ATOM 0 H ARG C 15 5.059 -10.198 0.674 1.00 0.21 H new ATOM 0 HA ARG C 15 6.292 -11.479 -1.504 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.378 -12.623 1.158 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.512 -13.385 0.061 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.086 -11.477 0.388 1.00 1.07 H new ATOM 0 HG3 ARG C 15 6.957 -10.754 1.517 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.046 -12.872 2.884 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.273 -13.485 1.793 1.00 1.04 H new ATOM 0 HE ARG C 15 8.955 -10.888 2.972 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.046 -14.407 3.302 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.403 -14.385 4.433 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.690 -10.872 4.454 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.328 -12.396 5.081 1.00 3.06 H new ATOM 220 N ASP C 16 3.237 -12.404 -0.713 1.00 0.25 N ATOM 221 CA ASP C 16 2.060 -13.147 -1.141 1.00 0.35 C ATOM 222 C ASP C 16 1.374 -12.456 -2.311 1.00 0.40 C ATOM 223 O ASP C 16 0.333 -12.907 -2.791 1.00 0.55 O ATOM 224 CB ASP C 16 1.076 -13.295 0.019 1.00 0.39 C ATOM 225 CG ASP C 16 1.630 -14.139 1.147 1.00 1.04 C ATOM 226 OD1 ASP C 16 1.759 -15.369 0.965 1.00 0.99 O ATOM 227 OD2 ASP C 16 1.931 -13.584 2.225 1.00 1.87 O ATOM 0 H ASP C 16 3.076 -11.793 0.088 1.00 0.25 H new ATOM 0 HA ASP C 16 2.386 -14.135 -1.465 1.00 0.35 H new ATOM 0 HB2 ASP C 16 0.819 -12.307 0.401 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.153 -13.745 -0.347 1.00 0.39 H new ATOM 232 N GLY C 17 1.963 -11.362 -2.767 1.00 0.33 N ATOM 233 CA GLY C 17 1.406 -10.623 -3.880 1.00 0.42 C ATOM 234 C GLY C 17 0.167 -9.848 -3.488 1.00 0.37 C ATOM 235 O GLY C 17 -0.710 -9.607 -4.317 1.00 0.46 O ATOM 0 H GLY C 17 2.823 -10.970 -2.383 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.156 -9.934 -4.268 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.160 -11.314 -4.686 1.00 0.42 H new ATOM 239 N GLY C 18 0.089 -9.476 -2.217 1.00 0.27 N ATOM 240 CA GLY C 18 -1.035 -8.703 -1.732 1.00 0.30 C ATOM 241 C GLY C 18 -1.156 -7.356 -2.415 1.00 0.33 C ATOM 242 O GLY C 18 -0.149 -6.736 -2.763 1.00 0.41 O ATOM 0 H GLY C 18 0.790 -9.698 -1.510 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.954 -9.268 -1.887 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.931 -8.553 -0.657 1.00 0.30 H new ATOM 246 N GLU C 19 -2.390 -6.911 -2.604 1.00 0.44 N ATOM 247 CA GLU C 19 -2.665 -5.639 -3.260 1.00 0.55 C ATOM 248 C GLU C 19 -2.077 -4.471 -2.477 1.00 0.42 C ATOM 249 O GLU C 19 -2.055 -4.477 -1.245 1.00 0.45 O ATOM 250 CB GLU C 19 -4.173 -5.437 -3.437 1.00 0.83 C ATOM 251 CG GLU C 19 -4.752 -6.080 -4.689 1.00 1.15 C ATOM 252 CD GLU C 19 -4.492 -7.569 -4.771 1.00 1.59 C ATOM 253 OE1 GLU C 19 -5.136 -8.334 -4.028 1.00 2.16 O ATOM 254 OE2 GLU C 19 -3.645 -7.983 -5.589 1.00 1.93 O ATOM 0 H GLU C 19 -3.225 -7.417 -2.309 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.191 -5.668 -4.241 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.686 -5.842 -2.565 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.383 -4.368 -3.462 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -5.827 -5.904 -4.716 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.328 -5.595 -5.568 1.00 1.15 H new ATOM 261 N LEU C 20 -1.593 -3.482 -3.208 1.00 0.40 N ATOM 262 CA LEU C 20 -1.022 -2.287 -2.614 1.00 0.34 C ATOM 263 C LEU C 20 -1.907 -1.095 -2.972 1.00 0.31 C ATOM 264 O LEU C 20 -2.076 -0.781 -4.145 1.00 0.38 O ATOM 265 CB LEU C 20 0.399 -2.099 -3.156 1.00 0.40 C ATOM 266 CG LEU C 20 1.351 -1.253 -2.303 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.779 -1.435 -2.792 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.978 0.222 -2.349 1.00 0.59 C ATOM 0 H LEU C 20 -1.585 -3.485 -4.228 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.972 -2.374 -1.529 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.846 -3.084 -3.290 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.330 -1.643 -4.144 1.00 0.40 H new ATOM 0 HG LEU C 20 1.268 -1.591 -1.270 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.452 -0.832 -2.183 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.060 -2.485 -2.712 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.850 -1.119 -3.833 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.673 0.793 -1.733 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.028 0.578 -3.378 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.035 0.353 -1.969 1.00 0.59 H new ATOM 280 N PHE C 21 -2.457 -0.428 -1.970 1.00 0.31 N ATOM 281 CA PHE C 21 -3.457 0.611 -2.212 1.00 0.32 C ATOM 282 C PHE C 21 -2.874 2.001 -1.987 1.00 0.29 C ATOM 283 O PHE C 21 -3.426 2.800 -1.227 1.00 0.35 O ATOM 284 CB PHE C 21 -4.666 0.405 -1.289 1.00 0.41 C ATOM 285 CG PHE C 21 -5.202 -0.999 -1.294 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.880 -1.497 -2.396 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.019 -1.826 -0.193 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.366 -2.790 -2.400 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.503 -3.119 -0.194 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.178 -3.601 -1.296 1.00 0.75 C ATOM 0 H PHE C 21 -2.233 -0.582 -0.987 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.774 0.534 -3.252 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.383 0.672 -0.271 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.461 1.088 -1.589 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.030 -0.867 -3.261 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.492 -1.453 0.673 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.892 -3.167 -3.264 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.353 -3.753 0.668 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.560 -4.611 -1.297 1.00 0.75 H new ATOM 300 N CYS C 22 -1.767 2.295 -2.655 1.00 0.23 N ATOM 301 CA CYS C 22 -1.078 3.566 -2.462 1.00 0.23 C ATOM 302 C CYS C 22 -0.363 4.010 -3.732 1.00 0.20 C ATOM 303 O CYS C 22 0.061 3.180 -4.539 1.00 0.25 O ATOM 304 CB CYS C 22 -0.054 3.440 -1.328 1.00 0.33 C ATOM 305 SG CYS C 22 -0.778 3.194 0.320 1.00 0.77 S ATOM 0 H CYS C 22 -1.327 1.674 -3.334 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.829 4.314 -2.207 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.610 2.604 -1.547 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.561 4.340 -1.310 1.00 0.33 H new ATOM 310 N CYS C 23 -0.243 5.328 -3.903 1.00 0.20 N ATOM 311 CA CYS C 23 0.609 5.893 -4.945 1.00 0.21 C ATOM 312 C CYS C 23 2.057 5.512 -4.641 1.00 0.22 C ATOM 313 O CYS C 23 2.358 5.185 -3.495 1.00 0.24 O ATOM 314 CB CYS C 23 0.480 7.425 -4.978 1.00 0.22 C ATOM 315 SG CYS C 23 -1.201 8.048 -4.728 1.00 0.24 S ATOM 0 H CYS C 23 -0.726 6.022 -3.332 1.00 0.20 H new ATOM 0 HA CYS C 23 0.304 5.501 -5.915 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.127 7.847 -4.209 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.848 7.786 -5.938 1.00 0.22 H new ATOM 320 N ASP C 24 2.942 5.552 -5.632 1.00 0.25 N ATOM 321 CA ASP C 24 4.337 5.139 -5.424 1.00 0.29 C ATOM 322 C ASP C 24 4.954 5.871 -4.235 1.00 0.26 C ATOM 323 O ASP C 24 5.532 5.250 -3.341 1.00 0.28 O ATOM 324 CB ASP C 24 5.176 5.396 -6.677 1.00 0.37 C ATOM 325 CG ASP C 24 6.627 4.999 -6.484 1.00 1.26 C ATOM 326 OD1 ASP C 24 6.941 3.792 -6.592 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.460 5.894 -6.220 1.00 2.23 O ATOM 0 H ASP C 24 2.727 5.862 -6.580 1.00 0.25 H new ATOM 0 HA ASP C 24 4.333 4.069 -5.215 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.756 4.838 -7.514 1.00 0.37 H new ATOM 0 HB3 ASP C 24 5.122 6.453 -6.939 1.00 0.37 H new ATOM 332 N THR C 25 4.787 7.186 -4.220 1.00 0.25 N ATOM 333 CA THR C 25 5.296 8.024 -3.146 1.00 0.26 C ATOM 334 C THR C 25 4.696 7.622 -1.800 1.00 0.20 C ATOM 335 O THR C 25 5.412 7.407 -0.823 1.00 0.23 O ATOM 336 CB THR C 25 4.973 9.500 -3.431 1.00 0.32 C ATOM 337 OG1 THR C 25 3.622 9.610 -3.902 1.00 0.75 O ATOM 338 CG2 THR C 25 5.924 10.074 -4.469 1.00 0.74 C ATOM 0 H THR C 25 4.296 7.700 -4.951 1.00 0.25 H new ATOM 0 HA THR C 25 6.376 7.887 -3.098 1.00 0.26 H new ATOM 0 HB THR C 25 5.091 10.066 -2.507 1.00 0.32 H new ATOM 0 HG1 THR C 25 3.414 10.551 -4.082 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.674 11.119 -4.653 1.00 0.74 H new ATOM 0 HG22 THR C 25 6.948 10.005 -4.102 1.00 0.74 H new ATOM 0 HG23 THR C 25 5.832 9.510 -5.397 1.00 0.74 H new ATOM 346 N CYS C 26 3.377 7.494 -1.773 1.00 0.16 N ATOM 347 CA CYS C 26 2.657 7.123 -0.560 1.00 0.16 C ATOM 348 C CYS C 26 3.073 5.728 -0.083 1.00 0.16 C ATOM 349 O CYS C 26 3.170 5.470 1.116 1.00 0.21 O ATOM 350 CB CYS C 26 1.149 7.170 -0.824 1.00 0.17 C ATOM 351 SG CYS C 26 0.579 8.754 -1.475 1.00 0.20 S ATOM 0 H CYS C 26 2.778 7.643 -2.585 1.00 0.16 H new ATOM 0 HA CYS C 26 2.906 7.834 0.227 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.887 6.381 -1.529 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.619 6.956 0.104 1.00 0.17 H new ATOM 356 N SER C 27 3.338 4.849 -1.039 1.00 0.16 N ATOM 357 CA SER C 27 3.739 3.479 -0.755 1.00 0.21 C ATOM 358 C SER C 27 5.118 3.438 -0.106 1.00 0.22 C ATOM 359 O SER C 27 5.366 2.648 0.790 1.00 0.29 O ATOM 360 CB SER C 27 3.752 2.666 -2.052 1.00 0.26 C ATOM 361 OG SER C 27 4.134 1.321 -1.822 1.00 1.03 O ATOM 0 H SER C 27 3.281 5.066 -2.034 1.00 0.16 H new ATOM 0 HA SER C 27 3.020 3.047 -0.059 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.762 2.691 -2.507 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.441 3.124 -2.762 1.00 0.26 H new ATOM 0 HG SER C 27 4.557 0.958 -2.628 1.00 1.03 H new ATOM 367 N ARG C 28 6.007 4.304 -0.558 1.00 0.20 N ATOM 368 CA ARG C 28 7.379 4.310 -0.071 1.00 0.25 C ATOM 369 C ARG C 28 7.460 4.833 1.359 1.00 0.23 C ATOM 370 O ARG C 28 8.327 4.427 2.132 1.00 0.31 O ATOM 371 CB ARG C 28 8.247 5.152 -1.000 1.00 0.33 C ATOM 372 CG ARG C 28 8.491 4.490 -2.348 1.00 0.42 C ATOM 373 CD ARG C 28 8.978 5.483 -3.385 1.00 0.57 C ATOM 374 NE ARG C 28 10.243 6.113 -3.012 1.00 1.30 N ATOM 375 CZ ARG C 28 10.718 7.210 -3.598 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.043 7.773 -4.593 1.00 1.41 N ATOM 377 NH2 ARG C 28 11.870 7.735 -3.199 1.00 2.57 N ATOM 0 H ARG C 28 5.805 5.014 -1.262 1.00 0.20 H new ATOM 0 HA ARG C 28 7.747 3.284 -0.064 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.769 6.119 -1.157 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.205 5.345 -0.517 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.227 3.694 -2.234 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.569 4.024 -2.696 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.098 4.974 -4.341 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.221 6.254 -3.528 1.00 0.57 H new ATOM 0 HE ARG C 28 10.791 5.690 -2.263 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.162 7.365 -4.907 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.405 8.614 -5.043 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.394 7.298 -2.441 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.231 8.576 -3.650 1.00 2.57 H new ATOM 391 N VAL C 29 6.541 5.716 1.710 1.00 0.20 N ATOM 392 CA VAL C 29 6.550 6.334 3.026 1.00 0.25 C ATOM 393 C VAL C 29 5.733 5.524 4.035 1.00 0.22 C ATOM 394 O VAL C 29 6.177 5.304 5.163 1.00 0.31 O ATOM 395 CB VAL C 29 6.018 7.782 2.973 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.157 8.458 4.328 1.00 1.04 C ATOM 397 CG2 VAL C 29 6.749 8.581 1.907 1.00 0.89 C ATOM 0 H VAL C 29 5.780 6.021 1.103 1.00 0.20 H new ATOM 0 HA VAL C 29 7.589 6.353 3.355 1.00 0.25 H new ATOM 0 HB VAL C 29 4.960 7.745 2.715 1.00 0.31 H new ATOM 0 HG11 VAL C 29 5.776 9.477 4.267 1.00 1.04 H new ATOM 0 HG12 VAL C 29 5.587 7.902 5.072 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.208 8.480 4.617 1.00 1.04 H new ATOM 0 HG21 VAL C 29 6.360 9.599 1.885 1.00 0.89 H new ATOM 0 HG22 VAL C 29 7.814 8.604 2.136 1.00 0.89 H new ATOM 0 HG23 VAL C 29 6.598 8.113 0.934 1.00 0.89 H new ATOM 407 N PHE C 30 4.555 5.063 3.630 1.00 0.15 N ATOM 408 CA PHE C 30 3.670 4.343 4.546 1.00 0.17 C ATOM 409 C PHE C 30 3.362 2.947 4.016 1.00 0.17 C ATOM 410 O PHE C 30 2.203 2.534 3.980 1.00 0.25 O ATOM 411 CB PHE C 30 2.348 5.096 4.747 1.00 0.20 C ATOM 412 CG PHE C 30 2.493 6.557 5.085 1.00 0.32 C ATOM 413 CD1 PHE C 30 2.995 6.958 6.314 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.115 7.530 4.172 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.117 8.299 6.623 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.232 8.871 4.478 1.00 0.54 C ATOM 417 CZ PHE C 30 2.734 9.256 5.704 1.00 0.62 C ATOM 0 H PHE C 30 4.191 5.172 2.684 1.00 0.15 H new ATOM 0 HA PHE C 30 4.190 4.267 5.501 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.754 5.006 3.837 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.787 4.608 5.544 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.294 6.214 7.037 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.724 7.235 3.209 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.512 8.599 7.583 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.931 9.618 3.758 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.827 10.305 5.945 1.00 0.62 H new ATOM 427 N HIS C 31 4.396 2.219 3.617 1.00 0.17 N ATOM 428 CA HIS C 31 4.216 0.912 2.988 1.00 0.20 C ATOM 429 C HIS C 31 3.515 -0.077 3.914 1.00 0.22 C ATOM 430 O HIS C 31 2.531 -0.698 3.532 1.00 0.25 O ATOM 431 CB HIS C 31 5.569 0.342 2.556 1.00 0.26 C ATOM 432 CG HIS C 31 5.468 -0.843 1.639 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.960 -0.789 0.357 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.846 -2.130 1.835 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.040 -2.020 -0.167 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.571 -2.870 0.687 1.00 0.37 N ATOM 0 H HIS C 31 5.369 2.509 3.716 1.00 0.17 H new ATOM 0 HA HIS C 31 3.582 1.059 2.114 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.140 1.126 2.058 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.131 0.054 3.445 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.590 0.040 -0.109 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.290 -2.520 2.739 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.711 -2.281 -1.162 1.00 0.38 H new ATOM 444 N GLU C 32 3.997 -0.191 5.141 1.00 0.27 N ATOM 445 CA GLU C 32 3.476 -1.188 6.070 1.00 0.33 C ATOM 446 C GLU C 32 2.021 -0.902 6.418 1.00 0.35 C ATOM 447 O GLU C 32 1.189 -1.810 6.476 1.00 0.41 O ATOM 448 CB GLU C 32 4.321 -1.224 7.338 1.00 0.42 C ATOM 449 CG GLU C 32 5.715 -1.782 7.114 1.00 0.90 C ATOM 450 CD GLU C 32 5.686 -3.194 6.566 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.182 -4.099 7.267 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.145 -3.402 5.427 1.00 2.56 O ATOM 0 H GLU C 32 4.745 0.391 5.518 1.00 0.27 H new ATOM 0 HA GLU C 32 3.526 -2.162 5.583 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.402 -0.215 7.742 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.812 -1.828 8.089 1.00 0.42 H new ATOM 0 HG2 GLU C 32 6.256 -1.137 6.422 1.00 0.90 H new ATOM 0 HG3 GLU C 32 6.264 -1.771 8.055 1.00 0.90 H new ATOM 459 N ASP C 33 1.732 0.371 6.635 1.00 0.35 N ATOM 460 CA ASP C 33 0.386 0.815 6.974 1.00 0.39 C ATOM 461 C ASP C 33 -0.540 0.721 5.768 1.00 0.38 C ATOM 462 O ASP C 33 -1.756 0.602 5.916 1.00 0.44 O ATOM 463 CB ASP C 33 0.414 2.253 7.490 1.00 0.42 C ATOM 464 CG ASP C 33 1.246 2.408 8.744 1.00 0.88 C ATOM 465 OD1 ASP C 33 0.735 2.113 9.844 1.00 1.28 O ATOM 466 OD2 ASP C 33 2.414 2.837 8.636 1.00 1.33 O ATOM 0 H ASP C 33 2.419 1.124 6.582 1.00 0.35 H new ATOM 0 HA ASP C 33 0.005 0.160 7.757 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.811 2.906 6.713 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.605 2.582 7.692 1.00 0.42 H new ATOM 471 N CYS C 34 0.045 0.774 4.580 1.00 0.32 N ATOM 472 CA CYS C 34 -0.720 0.742 3.339 1.00 0.34 C ATOM 473 C CYS C 34 -1.438 -0.590 3.173 1.00 0.45 C ATOM 474 O CYS C 34 -2.541 -0.654 2.636 1.00 0.71 O ATOM 475 CB CYS C 34 0.197 0.980 2.139 1.00 0.37 C ATOM 476 SG CYS C 34 -0.692 1.184 0.565 1.00 1.35 S ATOM 0 H CYS C 34 1.054 0.840 4.448 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.464 1.537 3.388 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.798 1.870 2.324 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.888 0.142 2.049 1.00 0.37 H new ATOM 481 N HIS C 35 -0.813 -1.653 3.656 1.00 0.36 N ATOM 482 CA HIS C 35 -1.372 -2.990 3.513 1.00 0.44 C ATOM 483 C HIS C 35 -2.258 -3.336 4.706 1.00 0.54 C ATOM 484 O HIS C 35 -2.356 -4.499 5.101 1.00 0.71 O ATOM 485 CB HIS C 35 -0.261 -4.031 3.376 1.00 0.37 C ATOM 486 CG HIS C 35 0.642 -3.823 2.195 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.521 -4.489 0.993 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.732 -3.029 2.072 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.535 -4.096 0.205 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.300 -3.206 0.817 1.00 0.39 N ATOM 0 H HIS C 35 0.079 -1.617 4.149 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.979 -3.002 2.608 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.341 -4.023 4.284 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.714 -5.020 3.302 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.207 -5.159 0.747 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.103 -2.360 2.834 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.704 -4.459 -0.798 1.00 0.38 H new ATOM 498 N ILE C 36 -2.878 -2.320 5.290 1.00 0.60 N ATOM 499 CA ILE C 36 -3.811 -2.511 6.390 1.00 0.78 C ATOM 500 C ILE C 36 -5.095 -1.734 6.109 1.00 0.98 C ATOM 501 O ILE C 36 -5.057 -0.512 5.962 1.00 1.18 O ATOM 502 CB ILE C 36 -3.212 -2.047 7.739 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.910 -2.799 8.031 1.00 1.04 C ATOM 504 CG2 ILE C 36 -4.213 -2.255 8.869 1.00 1.49 C ATOM 505 CD1 ILE C 36 -1.248 -2.399 9.334 1.00 1.31 C ATOM 0 H ILE C 36 -2.749 -1.346 5.016 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.024 -3.577 6.467 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.989 -0.982 7.670 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.117 -3.869 8.054 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.211 -2.627 7.212 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.774 -1.923 9.810 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -5.116 -1.678 8.666 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.467 -3.313 8.940 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.333 -2.975 9.469 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -1.007 -1.336 9.309 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.927 -2.597 10.163 1.00 1.31 H new ATOM 517 N PRO C 37 -6.251 -2.417 6.029 1.00 1.05 N ATOM 518 CA PRO C 37 -6.365 -3.869 6.246 1.00 0.99 C ATOM 519 C PRO C 37 -5.658 -4.687 5.161 1.00 1.12 C ATOM 520 O PRO C 37 -5.614 -4.276 4.000 1.00 1.33 O ATOM 521 CB PRO C 37 -7.879 -4.128 6.192 1.00 1.21 C ATOM 522 CG PRO C 37 -8.516 -2.787 6.334 1.00 1.36 C ATOM 523 CD PRO C 37 -7.554 -1.817 5.719 1.00 1.37 C ATOM 0 HA PRO C 37 -5.896 -4.167 7.183 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.163 -4.600 5.252 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -8.192 -4.798 6.993 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.481 -2.756 5.828 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.697 -2.548 7.382 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.709 -1.718 4.645 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.654 -0.820 6.148 1.00 1.37 H new ATOM 531 N PRO C 38 -5.091 -5.853 5.535 1.00 1.25 N ATOM 532 CA PRO C 38 -4.371 -6.737 4.603 1.00 1.62 C ATOM 533 C PRO C 38 -5.276 -7.352 3.535 1.00 1.90 C ATOM 534 O PRO C 38 -5.559 -8.553 3.566 1.00 2.49 O ATOM 535 CB PRO C 38 -3.801 -7.846 5.502 1.00 1.84 C ATOM 536 CG PRO C 38 -3.905 -7.320 6.894 1.00 1.65 C ATOM 537 CD PRO C 38 -5.088 -6.393 6.903 1.00 1.28 C ATOM 0 HA PRO C 38 -3.615 -6.180 4.050 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -4.365 -8.772 5.389 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -2.766 -8.069 5.243 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -4.041 -8.132 7.608 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -2.995 -6.793 7.180 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.014 -6.921 7.131 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.979 -5.605 7.648 1.00 1.28 H new ATOM 545 N VAL C 39 -5.719 -6.519 2.594 1.00 1.84 N ATOM 546 CA VAL C 39 -6.568 -6.958 1.487 1.00 2.19 C ATOM 547 C VAL C 39 -7.823 -7.656 2.023 1.00 2.54 C ATOM 548 O VAL C 39 -8.112 -8.809 1.695 1.00 3.09 O ATOM 549 CB VAL C 39 -5.799 -7.896 0.523 1.00 2.81 C ATOM 550 CG1 VAL C 39 -6.580 -8.122 -0.761 1.00 3.38 C ATOM 551 CG2 VAL C 39 -4.421 -7.333 0.207 1.00 3.37 C ATOM 0 H VAL C 39 -5.500 -5.523 2.577 1.00 1.84 H new ATOM 0 HA VAL C 39 -6.868 -6.074 0.924 1.00 2.19 H new ATOM 0 HB VAL C 39 -5.677 -8.857 1.023 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -6.016 -8.784 -1.418 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -7.542 -8.577 -0.526 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -6.743 -7.167 -1.261 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -3.899 -8.008 -0.471 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -4.526 -6.356 -0.264 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -3.849 -7.232 1.129 1.00 3.37 H new ATOM 561 N GLU C 40 -8.554 -6.941 2.871 1.00 2.95 N ATOM 562 CA GLU C 40 -9.748 -7.482 3.505 1.00 3.83 C ATOM 563 C GLU C 40 -10.948 -7.417 2.557 1.00 4.07 C ATOM 564 O GLU C 40 -11.330 -8.424 1.958 1.00 4.86 O ATOM 565 CB GLU C 40 -10.035 -6.717 4.802 1.00 4.77 C ATOM 566 CG GLU C 40 -11.289 -7.165 5.534 1.00 5.29 C ATOM 567 CD GLU C 40 -11.624 -6.266 6.703 1.00 5.77 C ATOM 568 OE1 GLU C 40 -12.084 -5.126 6.474 1.00 6.04 O ATOM 569 OE2 GLU C 40 -11.436 -6.696 7.861 1.00 6.17 O ATOM 0 H GLU C 40 -8.338 -5.980 3.136 1.00 2.95 H new ATOM 0 HA GLU C 40 -9.574 -8.531 3.745 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -9.181 -6.827 5.470 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -10.124 -5.656 4.571 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -12.128 -7.180 4.838 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -11.153 -8.186 5.891 1.00 5.29 H new ATOM 576 N ALA C 41 -11.529 -6.231 2.417 1.00 3.75 N ATOM 577 CA ALA C 41 -12.687 -6.043 1.547 1.00 4.31 C ATOM 578 C ALA C 41 -12.473 -4.873 0.591 1.00 3.91 C ATOM 579 O ALA C 41 -12.952 -4.886 -0.542 1.00 4.35 O ATOM 580 CB ALA C 41 -13.948 -5.834 2.375 1.00 5.04 C ATOM 0 H ALA C 41 -11.218 -5.385 2.894 1.00 3.75 H new ATOM 0 HA ALA C 41 -12.809 -6.946 0.949 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -14.801 -5.696 1.710 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -14.118 -6.706 3.006 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -13.829 -4.950 3.002 1.00 5.04 H new ATOM 586 N GLU C 42 -11.736 -3.867 1.044 1.00 3.45 N ATOM 587 CA GLU C 42 -11.431 -2.707 0.209 1.00 3.39 C ATOM 588 C GLU C 42 -10.254 -3.006 -0.718 1.00 3.01 C ATOM 589 O GLU C 42 -9.284 -2.255 -0.767 1.00 3.48 O ATOM 590 CB GLU C 42 -11.119 -1.484 1.078 1.00 3.87 C ATOM 591 CG GLU C 42 -12.332 -0.916 1.799 1.00 4.45 C ATOM 592 CD GLU C 42 -13.318 -0.259 0.854 1.00 4.95 C ATOM 593 OE1 GLU C 42 -14.170 -0.972 0.285 1.00 5.36 O ATOM 594 OE2 GLU C 42 -13.246 0.978 0.678 1.00 5.25 O ATOM 0 H GLU C 42 -11.338 -3.828 1.982 1.00 3.45 H new ATOM 0 HA GLU C 42 -12.308 -2.488 -0.400 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -10.365 -1.757 1.816 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -10.684 -0.706 0.451 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -12.834 -1.716 2.343 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -12.002 -0.186 2.538 1.00 4.45 H new ATOM 601 N ARG C 43 -10.344 -4.108 -1.456 1.00 2.70 N ATOM 602 CA ARG C 43 -9.274 -4.500 -2.367 1.00 2.78 C ATOM 603 C ARG C 43 -9.586 -4.044 -3.786 1.00 2.37 C ATOM 604 O ARG C 43 -8.915 -4.433 -4.741 1.00 2.81 O ATOM 605 CB ARG C 43 -9.048 -6.016 -2.335 1.00 3.51 C ATOM 606 CG ARG C 43 -10.172 -6.828 -2.958 1.00 4.14 C ATOM 607 CD ARG C 43 -9.900 -8.320 -2.861 1.00 4.90 C ATOM 608 NE ARG C 43 -8.601 -8.691 -3.427 1.00 5.50 N ATOM 609 CZ ARG C 43 -8.236 -9.946 -3.688 1.00 6.34 C ATOM 610 NH1 ARG C 43 -9.105 -10.939 -3.534 1.00 6.70 N ATOM 611 NH2 ARG C 43 -7.005 -10.203 -4.113 1.00 7.08 N ATOM 0 H ARG C 43 -11.142 -4.743 -1.442 1.00 2.70 H new ATOM 0 HA ARG C 43 -8.357 -4.012 -2.035 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -8.118 -6.244 -2.856 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -8.919 -6.331 -1.299 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -11.112 -6.595 -2.457 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -10.290 -6.546 -4.004 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -9.938 -8.626 -1.815 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -10.688 -8.864 -3.381 1.00 4.90 H new ATOM 0 HE ARG C 43 -7.937 -7.945 -3.634 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -10.054 -10.742 -3.215 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -8.824 -11.899 -3.734 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -6.340 -9.440 -4.239 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -6.725 -11.163 -4.313 1.00 7.08 H new ATOM 625 N THR C 44 -10.605 -3.211 -3.907 1.00 2.06 N ATOM 626 CA THR C 44 -11.043 -2.710 -5.195 1.00 2.06 C ATOM 627 C THR C 44 -12.056 -1.586 -4.985 1.00 2.16 C ATOM 628 O THR C 44 -12.835 -1.620 -4.029 1.00 2.44 O ATOM 629 CB THR C 44 -11.655 -3.842 -6.066 1.00 2.52 C ATOM 630 OG1 THR C 44 -11.958 -3.362 -7.383 1.00 2.71 O ATOM 631 CG2 THR C 44 -12.919 -4.412 -5.432 1.00 3.35 C ATOM 0 H THR C 44 -11.150 -2.865 -3.117 1.00 2.06 H new ATOM 0 HA THR C 44 -10.176 -2.321 -5.729 1.00 2.06 H new ATOM 0 HB THR C 44 -10.911 -4.636 -6.133 1.00 2.52 H new ATOM 0 HG1 THR C 44 -12.341 -4.090 -7.916 1.00 2.71 H new ATOM 0 HG21 THR C 44 -13.321 -5.201 -6.067 1.00 3.35 H new ATOM 0 HG22 THR C 44 -12.681 -4.822 -4.451 1.00 3.35 H new ATOM 0 HG23 THR C 44 -13.661 -3.621 -5.324 1.00 3.35 H new ATOM 639 N PRO C 45 -12.030 -0.550 -5.837 1.00 2.33 N ATOM 640 CA PRO C 45 -11.061 -0.423 -6.932 1.00 2.39 C ATOM 641 C PRO C 45 -9.669 -0.053 -6.420 1.00 2.07 C ATOM 642 O PRO C 45 -9.502 0.298 -5.252 1.00 2.57 O ATOM 643 CB PRO C 45 -11.632 0.718 -7.795 1.00 3.07 C ATOM 644 CG PRO C 45 -12.991 1.009 -7.241 1.00 3.27 C ATOM 645 CD PRO C 45 -12.948 0.588 -5.801 1.00 2.88 C ATOM 0 HA PRO C 45 -10.935 -1.359 -7.476 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -10.994 1.600 -7.748 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -11.692 0.423 -8.843 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -13.231 2.069 -7.331 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -13.760 0.461 -7.785 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -12.582 1.386 -5.155 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -13.933 0.304 -5.430 1.00 2.88 H new ATOM 653 N TRP C 46 -8.672 -0.149 -7.295 1.00 1.46 N ATOM 654 CA TRP C 46 -7.301 0.189 -6.934 1.00 1.16 C ATOM 655 C TRP C 46 -7.174 1.693 -6.709 1.00 0.93 C ATOM 656 O TRP C 46 -7.032 2.464 -7.663 1.00 1.34 O ATOM 657 CB TRP C 46 -6.324 -0.256 -8.034 1.00 1.27 C ATOM 658 CG TRP C 46 -4.890 -0.253 -7.589 1.00 1.17 C ATOM 659 CD1 TRP C 46 -4.215 -1.293 -7.020 1.00 1.48 C ATOM 660 CD2 TRP C 46 -3.957 0.837 -7.666 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.926 -0.921 -6.741 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.742 0.380 -7.124 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.028 2.151 -8.136 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -1.611 1.189 -7.040 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -2.905 2.952 -8.053 1.00 1.14 C ATOM 666 CH2 TRP C 46 -1.710 2.469 -7.508 1.00 1.35 C ATOM 0 H TRP C 46 -8.789 -0.459 -8.260 1.00 1.46 H new ATOM 0 HA TRP C 46 -7.050 -0.336 -6.012 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -6.593 -1.259 -8.365 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -6.432 0.404 -8.895 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -4.635 -2.267 -6.819 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -2.217 -1.518 -6.316 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -4.946 2.534 -8.557 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -0.688 0.817 -6.620 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -2.950 3.968 -8.415 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -0.850 3.120 -7.456 1.00 1.35 H new ATOM 677 N ASN C 47 -7.256 2.109 -5.455 1.00 0.83 N ATOM 678 CA ASN C 47 -7.135 3.515 -5.103 1.00 0.68 C ATOM 679 C ASN C 47 -6.312 3.669 -3.832 1.00 0.56 C ATOM 680 O ASN C 47 -6.368 2.822 -2.941 1.00 0.75 O ATOM 681 CB ASN C 47 -8.518 4.150 -4.900 1.00 0.92 C ATOM 682 CG ASN C 47 -9.303 4.298 -6.191 1.00 1.64 C ATOM 683 OD1 ASN C 47 -10.058 3.407 -6.582 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.134 5.425 -6.862 1.00 2.18 N ATOM 0 H ASN C 47 -7.407 1.489 -4.660 1.00 0.83 H new ATOM 0 HA ASN C 47 -6.633 4.027 -5.924 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.091 3.541 -4.201 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.396 5.131 -4.442 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -9.638 5.579 -7.735 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -8.500 6.140 -6.506 1.00 2.18 H new ATOM 691 N CYS C 48 -5.549 4.748 -3.764 1.00 0.39 N ATOM 692 CA CYS C 48 -4.718 5.045 -2.606 1.00 0.28 C ATOM 693 C CYS C 48 -5.590 5.464 -1.429 1.00 0.25 C ATOM 694 O CYS C 48 -6.122 6.575 -1.402 1.00 0.27 O ATOM 695 CB CYS C 48 -3.725 6.148 -2.972 1.00 0.24 C ATOM 696 SG CYS C 48 -2.619 6.700 -1.650 1.00 0.19 S ATOM 0 H CYS C 48 -5.488 5.443 -4.508 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.163 4.154 -2.311 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.115 5.797 -3.805 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.288 7.010 -3.330 1.00 0.24 H new ATOM 701 N ILE C 49 -5.722 4.564 -0.458 1.00 0.27 N ATOM 702 CA ILE C 49 -6.614 4.768 0.685 1.00 0.34 C ATOM 703 C ILE C 49 -6.299 6.057 1.440 1.00 0.35 C ATOM 704 O ILE C 49 -7.208 6.726 1.930 1.00 0.46 O ATOM 705 CB ILE C 49 -6.581 3.577 1.674 1.00 0.39 C ATOM 706 CG1 ILE C 49 -5.138 3.210 2.049 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.322 2.375 1.096 1.00 0.46 C ATOM 708 CD1 ILE C 49 -5.032 2.048 3.013 1.00 0.47 C ATOM 0 H ILE C 49 -5.218 3.677 -0.439 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.616 4.845 0.263 1.00 0.34 H new ATOM 0 HB ILE C 49 -7.092 3.881 2.587 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.587 2.967 1.140 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.655 4.081 2.491 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.287 1.549 1.807 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.361 2.645 0.905 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.849 2.070 0.162 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.982 1.849 3.229 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.553 2.294 3.938 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.484 1.162 2.567 1.00 0.47 H new ATOM 720 N PHE C 50 -5.025 6.418 1.504 1.00 0.30 N ATOM 721 CA PHE C 50 -4.618 7.619 2.227 1.00 0.37 C ATOM 722 C PHE C 50 -4.998 8.880 1.454 1.00 0.40 C ATOM 723 O PHE C 50 -5.517 9.833 2.032 1.00 0.57 O ATOM 724 CB PHE C 50 -3.113 7.602 2.517 1.00 0.39 C ATOM 725 CG PHE C 50 -2.679 6.455 3.387 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.953 6.454 4.746 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.996 5.376 2.846 1.00 0.60 C ATOM 728 CE1 PHE C 50 -2.558 5.401 5.546 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.598 4.321 3.641 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.880 4.332 4.994 1.00 0.89 C ATOM 0 H PHE C 50 -4.260 5.903 1.069 1.00 0.30 H new ATOM 0 HA PHE C 50 -5.150 7.628 3.178 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.570 7.556 1.573 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.834 8.539 3.000 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -3.482 7.287 5.184 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.773 5.361 1.789 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -2.779 5.413 6.603 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.067 3.487 3.206 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.571 3.507 5.618 1.00 0.89 H new ATOM 740 N CYS C 51 -4.755 8.886 0.145 1.00 0.27 N ATOM 741 CA CYS C 51 -5.146 10.021 -0.689 1.00 0.31 C ATOM 742 C CYS C 51 -6.670 10.130 -0.782 1.00 0.46 C ATOM 743 O CYS C 51 -7.212 11.220 -0.950 1.00 0.57 O ATOM 744 CB CYS C 51 -4.542 9.922 -2.098 1.00 0.24 C ATOM 745 SG CYS C 51 -2.798 10.397 -2.213 1.00 0.29 S ATOM 0 H CYS C 51 -4.294 8.127 -0.357 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.755 10.920 -0.213 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.649 8.897 -2.452 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.121 10.554 -2.771 1.00 0.24 H new ATOM 750 N ARG C 52 -7.357 8.998 -0.668 1.00 0.53 N ATOM 751 CA ARG C 52 -8.813 8.975 -0.764 1.00 0.75 C ATOM 752 C ARG C 52 -9.478 9.184 0.596 1.00 0.88 C ATOM 753 O ARG C 52 -10.705 9.207 0.694 1.00 1.08 O ATOM 754 CB ARG C 52 -9.295 7.657 -1.378 1.00 0.91 C ATOM 755 CG ARG C 52 -8.845 7.426 -2.818 1.00 1.41 C ATOM 756 CD ARG C 52 -9.433 8.450 -3.784 1.00 1.99 C ATOM 757 NE ARG C 52 -8.811 9.766 -3.650 1.00 2.73 N ATOM 758 CZ ARG C 52 -9.482 10.916 -3.641 1.00 3.62 C ATOM 759 NH1 ARG C 52 -10.799 10.925 -3.816 1.00 3.97 N ATOM 760 NH2 ARG C 52 -8.827 12.058 -3.478 1.00 4.55 N ATOM 0 H ARG C 52 -6.930 8.085 -0.509 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.103 9.802 -1.412 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.937 6.832 -0.762 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.384 7.632 -1.343 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -7.757 7.468 -2.867 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -9.140 6.424 -3.131 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -9.307 8.094 -4.807 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.505 8.538 -3.607 1.00 1.99 H new ATOM 0 HE ARG C 52 -7.796 9.806 -3.557 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.301 10.048 -3.958 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -11.308 11.809 -3.808 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -7.814 12.053 -3.360 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -9.337 12.942 -3.470 1.00 4.55 H new ATOM 774 N MET C 53 -8.653 9.322 1.636 1.00 0.86 N ATOM 775 CA MET C 53 -9.133 9.548 3.005 1.00 1.07 C ATOM 776 C MET C 53 -10.036 8.413 3.477 1.00 1.75 C ATOM 777 O MET C 53 -11.041 8.645 4.154 1.00 2.25 O ATOM 778 CB MET C 53 -9.887 10.880 3.111 1.00 1.66 C ATOM 779 CG MET C 53 -9.016 12.106 2.899 1.00 2.21 C ATOM 780 SD MET C 53 -9.952 13.646 2.983 1.00 3.38 S ATOM 781 CE MET C 53 -10.552 13.591 4.671 1.00 3.99 C ATOM 0 H MET C 53 -7.637 9.281 1.556 1.00 0.86 H new ATOM 0 HA MET C 53 -8.254 9.583 3.649 1.00 1.07 H new ATOM 0 HB2 MET C 53 -10.692 10.889 2.376 1.00 1.66 H new ATOM 0 HB3 MET C 53 -10.352 10.944 4.095 1.00 1.66 H new ATOM 0 HG2 MET C 53 -8.229 12.122 3.653 1.00 2.21 H new ATOM 0 HG3 MET C 53 -8.526 12.035 1.928 1.00 2.21 H new ATOM 0 HE1 MET C 53 -10.833 14.595 4.990 1.00 3.99 H new ATOM 0 HE2 MET C 53 -11.421 12.936 4.727 1.00 3.99 H new ATOM 0 HE3 MET C 53 -9.767 13.209 5.324 1.00 3.99 H new ATOM 791 N LYS C 54 -9.682 7.186 3.124 1.00 2.39 N ATOM 792 CA LYS C 54 -10.478 6.032 3.518 1.00 3.47 C ATOM 793 C LYS C 54 -10.397 5.805 5.020 1.00 4.06 C ATOM 794 O LYS C 54 -11.400 5.952 5.719 1.00 4.54 O ATOM 795 CB LYS C 54 -10.045 4.769 2.762 1.00 4.30 C ATOM 796 CG LYS C 54 -10.603 4.676 1.346 1.00 4.89 C ATOM 797 CD LYS C 54 -12.122 4.555 1.357 1.00 5.90 C ATOM 798 CE LYS C 54 -12.695 4.368 -0.042 1.00 6.69 C ATOM 799 NZ LYS C 54 -12.296 3.070 -0.649 1.00 7.40 N ATOM 0 H LYS C 54 -8.855 6.964 2.570 1.00 2.39 H new ATOM 0 HA LYS C 54 -11.514 6.243 3.255 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -8.956 4.740 2.716 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -10.364 3.892 3.326 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -10.310 5.560 0.779 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -10.171 3.814 0.838 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -12.413 3.711 1.983 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -12.553 5.449 1.808 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -13.783 4.426 0.003 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -12.358 5.184 -0.682 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -12.888 2.880 -1.483 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -11.297 3.113 -0.936 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -12.424 2.308 0.047 1.00 7.40 H new ATOM 813 N GLU C 55 -9.203 5.484 5.512 1.00 4.51 N ATOM 814 CA GLU C 55 -9.010 5.166 6.924 1.00 5.50 C ATOM 815 C GLU C 55 -9.926 4.011 7.316 1.00 6.29 C ATOM 816 O GLU C 55 -10.812 4.158 8.164 1.00 6.66 O ATOM 817 CB GLU C 55 -9.294 6.388 7.810 1.00 5.86 C ATOM 818 CG GLU C 55 -8.421 7.602 7.516 1.00 6.37 C ATOM 819 CD GLU C 55 -6.950 7.349 7.769 1.00 7.01 C ATOM 820 OE1 GLU C 55 -6.565 7.190 8.946 1.00 7.46 O ATOM 821 OE2 GLU C 55 -6.166 7.331 6.797 1.00 7.31 O ATOM 0 H GLU C 55 -8.352 5.437 4.951 1.00 4.51 H new ATOM 0 HA GLU C 55 -7.970 4.876 7.075 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -10.340 6.672 7.691 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -9.158 6.103 8.853 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -8.559 7.899 6.476 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -8.751 8.438 8.133 1.00 6.37 H new ATOM 828 N SER C 56 -9.712 2.871 6.677 1.00 6.83 N ATOM 829 CA SER C 56 -10.584 1.720 6.840 1.00 7.85 C ATOM 830 C SER C 56 -10.298 0.998 8.156 1.00 8.84 C ATOM 831 O SER C 56 -10.847 1.422 9.195 1.00 9.19 O ATOM 832 CB SER C 56 -10.406 0.770 5.653 1.00 8.01 C ATOM 833 OG SER C 56 -10.491 1.478 4.425 1.00 8.31 O ATOM 834 OXT SER C 56 -9.537 0.007 8.152 1.00 9.43 O ATOM 0 H SER C 56 -8.934 2.719 6.035 1.00 6.83 H new ATOM 0 HA SER C 56 -11.618 2.064 6.870 1.00 7.85 H new ATOM 0 HB2 SER C 56 -9.440 0.269 5.723 1.00 8.01 H new ATOM 0 HB3 SER C 56 -11.171 -0.006 5.684 1.00 8.01 H new ATOM 0 HG SER C 56 -10.373 0.854 3.679 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.489 8.517 -2.488 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.052 -4.171 0.738 1.00 0.33 ZN