USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: C 3 MET CE :methyl 159:sc= -0.136 (180deg=-0.641) USER MOD Set 1.2: C 5 MET CE :methyl -158:sc= -0.199 (180deg=-0.849) USER MOD Single : C 1 GLY N :NH3+ -100:sc= 0.0497 (180deg=0) USER MOD Single : C 7 ASN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 27 SER OG : rot 75:sc= -0.214 USER MOD Single : C 31 HIS : no HE2:sc= -4.87! C(o=-4.9!,f=-5.4!) USER MOD Single : C 35 HIS : no HE2:sc= -3.55! C(o=-3.5!,f=-4.9!) USER MOD Single : C 44 THR OG1 : rot 180:sc= -0.529 USER MOD Single : C 47 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.3!) USER MOD Single : C 53 MET CE :methyl 161:sc= -0.115 (180deg=-0.66) USER MOD Single : C 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 12.972 7.625 -5.748 1.00 9.72 N ATOM 2 CA GLY C 1 12.260 6.393 -5.338 1.00 9.27 C ATOM 3 C GLY C 1 11.805 5.570 -6.525 1.00 8.70 C ATOM 4 O GLY C 1 11.670 6.096 -7.634 1.00 8.65 O ATOM 0 H1 GLY C 1 13.998 7.476 -5.669 1.00 9.72 H new ATOM 0 H2 GLY C 1 12.730 7.854 -6.733 1.00 9.72 H new ATOM 0 H3 GLY C 1 12.688 8.412 -5.130 1.00 9.72 H new ATOM 0 HA2 GLY C 1 12.915 5.789 -4.710 1.00 9.27 H new ATOM 0 HA3 GLY C 1 11.395 6.661 -4.731 1.00 9.27 H new ATOM 10 N ALA C 2 11.573 4.280 -6.285 1.00 8.53 N ATOM 11 CA ALA C 2 11.141 3.347 -7.323 1.00 8.31 C ATOM 12 C ALA C 2 12.197 3.220 -8.417 1.00 7.77 C ATOM 13 O ALA C 2 11.914 3.432 -9.599 1.00 7.87 O ATOM 14 CB ALA C 2 9.797 3.766 -7.913 1.00 9.32 C ATOM 0 H ALA C 2 11.680 3.853 -5.365 1.00 8.53 H new ATOM 0 HA ALA C 2 11.014 2.369 -6.860 1.00 8.31 H new ATOM 0 HB1 ALA C 2 9.500 3.054 -8.683 1.00 9.32 H new ATOM 0 HB2 ALA C 2 9.044 3.784 -7.125 1.00 9.32 H new ATOM 0 HB3 ALA C 2 9.886 4.759 -8.353 1.00 9.32 H new ATOM 20 N MET C 3 13.418 2.878 -8.015 1.00 7.49 N ATOM 21 CA MET C 3 14.527 2.738 -8.954 1.00 7.30 C ATOM 22 C MET C 3 14.370 1.464 -9.781 1.00 6.70 C ATOM 23 O MET C 3 14.914 1.346 -10.878 1.00 6.89 O ATOM 24 CB MET C 3 15.859 2.711 -8.198 1.00 7.75 C ATOM 25 CG MET C 3 17.085 2.734 -9.101 1.00 7.94 C ATOM 26 SD MET C 3 18.635 2.658 -8.178 1.00 9.10 S ATOM 27 CE MET C 3 18.500 1.043 -7.416 1.00 9.26 C ATOM 0 H MET C 3 13.665 2.692 -7.043 1.00 7.49 H new ATOM 0 HA MET C 3 14.519 3.594 -9.628 1.00 7.30 H new ATOM 0 HB2 MET C 3 15.900 3.567 -7.525 1.00 7.75 H new ATOM 0 HB3 MET C 3 15.895 1.816 -7.577 1.00 7.75 H new ATOM 0 HG2 MET C 3 17.037 1.893 -9.792 1.00 7.94 H new ATOM 0 HG3 MET C 3 17.070 3.642 -9.703 1.00 7.94 H new ATOM 0 HE1 MET C 3 19.492 0.690 -7.133 1.00 9.26 H new ATOM 0 HE2 MET C 3 17.872 1.111 -6.528 1.00 9.26 H new ATOM 0 HE3 MET C 3 18.054 0.343 -8.123 1.00 9.26 H new ATOM 37 N GLY C 4 13.611 0.519 -9.248 1.00 6.28 N ATOM 38 CA GLY C 4 13.418 -0.747 -9.925 1.00 5.98 C ATOM 39 C GLY C 4 13.597 -1.917 -8.988 1.00 5.54 C ATOM 40 O GLY C 4 14.113 -2.965 -9.376 1.00 5.78 O ATOM 0 H GLY C 4 13.124 0.606 -8.356 1.00 6.28 H new ATOM 0 HA2 GLY C 4 12.419 -0.778 -10.359 1.00 5.98 H new ATOM 0 HA3 GLY C 4 14.126 -0.830 -10.749 1.00 5.98 H new ATOM 44 N MET C 5 13.169 -1.735 -7.748 1.00 5.20 N ATOM 45 CA MET C 5 13.313 -2.758 -6.727 1.00 5.05 C ATOM 46 C MET C 5 11.976 -3.021 -6.049 1.00 4.43 C ATOM 47 O MET C 5 11.318 -2.097 -5.572 1.00 4.40 O ATOM 48 CB MET C 5 14.343 -2.329 -5.677 1.00 5.60 C ATOM 49 CG MET C 5 15.728 -2.070 -6.247 1.00 5.93 C ATOM 50 SD MET C 5 16.906 -1.519 -4.996 1.00 6.97 S ATOM 51 CE MET C 5 16.117 -0.017 -4.417 1.00 7.52 C ATOM 0 H MET C 5 12.716 -0.881 -7.424 1.00 5.20 H new ATOM 0 HA MET C 5 13.657 -3.673 -7.209 1.00 5.05 H new ATOM 0 HB2 MET C 5 13.989 -1.425 -5.182 1.00 5.60 H new ATOM 0 HB3 MET C 5 14.414 -3.103 -4.913 1.00 5.60 H new ATOM 0 HG2 MET C 5 16.100 -2.982 -6.714 1.00 5.93 H new ATOM 0 HG3 MET C 5 15.658 -1.316 -7.031 1.00 5.93 H new ATOM 0 HE1 MET C 5 16.862 0.630 -3.954 1.00 7.52 H new ATOM 0 HE2 MET C 5 15.659 0.501 -5.259 1.00 7.52 H new ATOM 0 HE3 MET C 5 15.349 -0.268 -3.685 1.00 7.52 H new ATOM 61 N ARG C 6 11.570 -4.277 -6.022 1.00 4.24 N ATOM 62 CA ARG C 6 10.348 -4.670 -5.340 1.00 3.84 C ATOM 63 C ARG C 6 10.616 -5.846 -4.416 1.00 3.44 C ATOM 64 O ARG C 6 9.852 -6.808 -4.378 1.00 3.62 O ATOM 65 CB ARG C 6 9.245 -5.024 -6.343 1.00 4.42 C ATOM 66 CG ARG C 6 8.601 -3.823 -7.021 1.00 4.83 C ATOM 67 CD ARG C 6 7.775 -2.989 -6.050 1.00 5.12 C ATOM 68 NE ARG C 6 8.605 -2.223 -5.119 1.00 5.50 N ATOM 69 CZ ARG C 6 8.145 -1.629 -4.020 1.00 6.05 C ATOM 70 NH1 ARG C 6 6.864 -1.735 -3.688 1.00 6.23 N ATOM 71 NH2 ARG C 6 8.972 -0.936 -3.249 1.00 6.70 N ATOM 0 H ARG C 6 12.070 -5.047 -6.466 1.00 4.24 H new ATOM 0 HA ARG C 6 10.005 -3.823 -4.746 1.00 3.84 H new ATOM 0 HB2 ARG C 6 9.664 -5.677 -7.109 1.00 4.42 H new ATOM 0 HB3 ARG C 6 8.471 -5.593 -5.827 1.00 4.42 H new ATOM 0 HG2 ARG C 6 9.377 -3.199 -7.464 1.00 4.83 H new ATOM 0 HG3 ARG C 6 7.964 -4.166 -7.836 1.00 4.83 H new ATOM 0 HD2 ARG C 6 7.141 -2.304 -6.613 1.00 5.12 H new ATOM 0 HD3 ARG C 6 7.113 -3.645 -5.485 1.00 5.12 H new ATOM 0 HE ARG C 6 9.600 -2.139 -5.326 1.00 5.50 H new ATOM 0 HH11 ARG C 6 6.228 -2.273 -4.276 1.00 6.23 H new ATOM 0 HH12 ARG C 6 6.516 -1.278 -2.845 1.00 6.23 H new ATOM 0 HH21 ARG C 6 9.958 -0.859 -3.499 1.00 6.70 H new ATOM 0 HH22 ARG C 6 8.622 -0.480 -2.406 1.00 6.70 H new ATOM 85 N ASN C 7 11.713 -5.771 -3.683 1.00 3.12 N ATOM 86 CA ASN C 7 12.053 -6.814 -2.726 1.00 2.89 C ATOM 87 C ASN C 7 11.792 -6.328 -1.312 1.00 2.41 C ATOM 88 O ASN C 7 12.634 -5.670 -0.697 1.00 2.30 O ATOM 89 CB ASN C 7 13.514 -7.249 -2.870 1.00 3.14 C ATOM 90 CG ASN C 7 13.875 -8.395 -1.935 1.00 3.69 C ATOM 91 OD1 ASN C 7 14.348 -8.178 -0.821 1.00 3.92 O ATOM 92 ND2 ASN C 7 13.649 -9.624 -2.378 1.00 4.47 N ATOM 0 H ASN C 7 12.382 -5.003 -3.730 1.00 3.12 H new ATOM 0 HA ASN C 7 11.423 -7.679 -2.933 1.00 2.89 H new ATOM 0 HB2 ASN C 7 13.700 -7.552 -3.900 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.165 -6.399 -2.666 1.00 3.14 H new ATOM 0 HD21 ASN C 7 13.869 -10.427 -1.789 1.00 4.47 H new ATOM 0 HD22 ASN C 7 13.255 -9.767 -3.308 1.00 4.47 H new ATOM 99 N LEU C 8 10.608 -6.629 -0.817 1.00 2.43 N ATOM 100 CA LEU C 8 10.233 -6.268 0.536 1.00 2.22 C ATOM 101 C LEU C 8 10.281 -7.502 1.422 1.00 2.05 C ATOM 102 O LEU C 8 9.430 -8.387 1.325 1.00 2.28 O ATOM 103 CB LEU C 8 8.836 -5.639 0.578 1.00 2.67 C ATOM 104 CG LEU C 8 8.708 -4.214 0.012 1.00 3.12 C ATOM 105 CD1 LEU C 8 9.776 -3.297 0.588 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.759 -4.214 -1.507 1.00 3.28 C ATOM 0 H LEU C 8 9.884 -7.126 -1.336 1.00 2.43 H new ATOM 0 HA LEU C 8 10.942 -5.526 0.904 1.00 2.22 H new ATOM 0 HB2 LEU C 8 8.153 -6.287 0.028 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.499 -5.626 1.614 1.00 2.67 H new ATOM 0 HG LEU C 8 7.734 -3.829 0.313 1.00 3.12 H new ATOM 0 HD11 LEU C 8 9.661 -2.297 0.170 1.00 3.73 H new ATOM 0 HD12 LEU C 8 9.671 -3.252 1.672 1.00 3.73 H new ATOM 0 HD13 LEU C 8 10.763 -3.684 0.335 1.00 3.73 H new ATOM 0 HD21 LEU C 8 8.666 -3.192 -1.874 1.00 3.28 H new ATOM 0 HD22 LEU C 8 9.708 -4.634 -1.839 1.00 3.28 H new ATOM 0 HD23 LEU C 8 7.939 -4.816 -1.899 1.00 3.28 H new ATOM 118 N ASP C 9 11.276 -7.556 2.288 1.00 1.84 N ATOM 119 CA ASP C 9 11.492 -8.723 3.124 1.00 2.00 C ATOM 120 C ASP C 9 10.722 -8.597 4.431 1.00 1.50 C ATOM 121 O ASP C 9 10.441 -9.591 5.097 1.00 1.80 O ATOM 122 CB ASP C 9 12.981 -8.918 3.405 1.00 2.47 C ATOM 123 CG ASP C 9 13.270 -10.246 4.080 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.419 -11.264 3.375 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.360 -10.275 5.326 1.00 3.42 O ATOM 0 H ASP C 9 11.949 -6.803 2.431 1.00 1.84 H new ATOM 0 HA ASP C 9 11.124 -9.597 2.587 1.00 2.00 H new ATOM 0 HB2 ASP C 9 13.536 -8.860 2.469 1.00 2.47 H new ATOM 0 HB3 ASP C 9 13.339 -8.106 4.038 1.00 2.47 H new ATOM 130 N GLU C 10 10.364 -7.372 4.785 1.00 0.94 N ATOM 131 CA GLU C 10 9.625 -7.119 6.014 1.00 0.79 C ATOM 132 C GLU C 10 8.125 -7.178 5.758 1.00 0.64 C ATOM 133 O GLU C 10 7.322 -7.260 6.685 1.00 0.77 O ATOM 134 CB GLU C 10 9.996 -5.749 6.578 1.00 1.08 C ATOM 135 CG GLU C 10 11.442 -5.649 7.029 1.00 1.88 C ATOM 136 CD GLU C 10 11.751 -6.570 8.187 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.240 -6.325 9.298 1.00 2.58 O ATOM 138 OE2 GLU C 10 12.500 -7.547 7.992 1.00 2.92 O ATOM 0 H GLU C 10 10.573 -6.536 4.239 1.00 0.94 H new ATOM 0 HA GLU C 10 9.889 -7.890 6.738 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.808 -4.990 5.819 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.344 -5.524 7.422 1.00 1.08 H new ATOM 0 HG2 GLU C 10 12.098 -5.890 6.192 1.00 1.88 H new ATOM 0 HG3 GLU C 10 11.659 -4.621 7.319 1.00 1.88 H new ATOM 145 N CYS C 11 7.758 -7.150 4.489 1.00 0.58 N ATOM 146 CA CYS C 11 6.361 -7.126 4.103 1.00 0.44 C ATOM 147 C CYS C 11 5.945 -8.503 3.599 1.00 0.37 C ATOM 148 O CYS C 11 6.110 -8.825 2.419 1.00 0.37 O ATOM 149 CB CYS C 11 6.138 -6.059 3.034 1.00 0.42 C ATOM 150 SG CYS C 11 4.407 -5.674 2.683 1.00 0.31 S ATOM 0 H CYS C 11 8.412 -7.143 3.706 1.00 0.58 H new ATOM 0 HA CYS C 11 5.745 -6.876 4.967 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.641 -5.144 3.346 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.615 -6.387 2.111 1.00 0.42 H new ATOM 155 N GLU C 12 5.404 -9.307 4.504 1.00 0.38 N ATOM 156 CA GLU C 12 4.990 -10.668 4.189 1.00 0.38 C ATOM 157 C GLU C 12 3.894 -10.662 3.129 1.00 0.32 C ATOM 158 O GLU C 12 3.809 -11.559 2.290 1.00 0.36 O ATOM 159 CB GLU C 12 4.489 -11.358 5.459 1.00 0.46 C ATOM 160 CG GLU C 12 4.207 -12.841 5.289 1.00 1.30 C ATOM 161 CD GLU C 12 5.453 -13.633 4.954 1.00 1.87 C ATOM 162 OE1 GLU C 12 5.798 -13.736 3.761 1.00 2.70 O ATOM 163 OE2 GLU C 12 6.093 -14.163 5.882 1.00 2.11 O ATOM 0 H GLU C 12 5.240 -9.036 5.474 1.00 0.38 H new ATOM 0 HA GLU C 12 5.846 -11.215 3.794 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.231 -11.228 6.247 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.578 -10.862 5.794 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.768 -13.232 6.207 1.00 1.30 H new ATOM 0 HG3 GLU C 12 3.469 -12.979 4.499 1.00 1.30 H new ATOM 170 N VAL C 13 3.074 -9.626 3.160 1.00 0.28 N ATOM 171 CA VAL C 13 1.954 -9.520 2.245 1.00 0.28 C ATOM 172 C VAL C 13 2.424 -9.252 0.811 1.00 0.22 C ATOM 173 O VAL C 13 1.889 -9.832 -0.128 1.00 0.22 O ATOM 174 CB VAL C 13 0.932 -8.458 2.720 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.607 -7.141 3.028 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.168 -8.260 1.694 1.00 0.90 C ATOM 0 H VAL C 13 3.164 -8.846 3.811 1.00 0.28 H new ATOM 0 HA VAL C 13 1.442 -10.482 2.242 1.00 0.28 H new ATOM 0 HB VAL C 13 0.482 -8.831 3.640 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.861 -6.418 3.359 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.346 -7.286 3.816 1.00 0.83 H new ATOM 0 HG13 VAL C 13 2.102 -6.767 2.132 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.871 -7.509 2.054 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.268 -7.926 0.753 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.693 -9.202 1.537 1.00 0.90 H new ATOM 186 N CYS C 14 3.446 -8.413 0.639 1.00 0.22 N ATOM 187 CA CYS C 14 4.017 -8.185 -0.691 1.00 0.23 C ATOM 188 C CYS C 14 4.625 -9.471 -1.236 1.00 0.21 C ATOM 189 O CYS C 14 4.529 -9.770 -2.427 1.00 0.27 O ATOM 190 CB CYS C 14 5.087 -7.096 -0.659 1.00 0.31 C ATOM 191 SG CYS C 14 4.481 -5.437 -1.036 1.00 0.42 S ATOM 0 H CYS C 14 3.891 -7.887 1.391 1.00 0.22 H new ATOM 0 HA CYS C 14 3.207 -7.858 -1.342 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.546 -7.085 0.329 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.870 -7.353 -1.372 1.00 0.31 H new ATOM 196 N ARG C 15 5.234 -10.231 -0.341 1.00 0.21 N ATOM 197 CA ARG C 15 5.860 -11.494 -0.702 1.00 0.27 C ATOM 198 C ARG C 15 4.810 -12.496 -1.174 1.00 0.27 C ATOM 199 O ARG C 15 5.043 -13.271 -2.101 1.00 0.36 O ATOM 200 CB ARG C 15 6.622 -12.046 0.501 1.00 0.36 C ATOM 201 CG ARG C 15 7.281 -13.391 0.257 1.00 1.07 C ATOM 202 CD ARG C 15 7.956 -13.906 1.516 1.00 1.04 C ATOM 203 NE ARG C 15 9.093 -13.073 1.911 1.00 1.79 N ATOM 204 CZ ARG C 15 9.161 -12.387 3.054 1.00 2.20 C ATOM 205 NH1 ARG C 15 8.140 -12.382 3.902 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.256 -11.706 3.348 1.00 3.06 N ATOM 0 H ARG C 15 5.309 -9.994 0.648 1.00 0.21 H new ATOM 0 HA ARG C 15 6.559 -11.325 -1.521 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.387 -11.327 0.793 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.934 -12.138 1.341 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.534 -14.110 -0.079 1.00 1.07 H new ATOM 0 HG3 ARG C 15 8.017 -13.299 -0.542 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.230 -13.937 2.329 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.296 -14.929 1.352 1.00 1.04 H new ATOM 0 HE ARG C 15 9.885 -13.013 1.271 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.293 -12.906 3.683 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.203 -11.854 4.773 1.00 2.17 H new ATOM 0 HH21 ARG C 15 11.045 -11.706 2.702 1.00 3.06 H new ATOM 0 HH22 ARG C 15 10.311 -11.181 4.221 1.00 3.06 H new ATOM 220 N ASP C 16 3.653 -12.462 -0.530 1.00 0.25 N ATOM 221 CA ASP C 16 2.532 -13.325 -0.896 1.00 0.35 C ATOM 222 C ASP C 16 1.831 -12.826 -2.165 1.00 0.40 C ATOM 223 O ASP C 16 0.977 -13.508 -2.729 1.00 0.55 O ATOM 224 CB ASP C 16 1.544 -13.402 0.274 1.00 0.39 C ATOM 225 CG ASP C 16 0.383 -14.347 0.019 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.620 -15.569 -0.104 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.769 -13.873 -0.071 1.00 1.87 O ATOM 0 H ASP C 16 3.462 -11.841 0.256 1.00 0.25 H new ATOM 0 HA ASP C 16 2.917 -14.322 -1.110 1.00 0.35 H new ATOM 0 HB2 ASP C 16 2.076 -13.725 1.169 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.154 -12.405 0.477 1.00 0.39 H new ATOM 232 N GLY C 17 2.209 -11.639 -2.621 1.00 0.33 N ATOM 233 CA GLY C 17 1.592 -11.067 -3.805 1.00 0.42 C ATOM 234 C GLY C 17 0.333 -10.296 -3.467 1.00 0.37 C ATOM 235 O GLY C 17 -0.535 -10.091 -4.318 1.00 0.46 O ATOM 0 H GLY C 17 2.932 -11.061 -2.193 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.302 -10.405 -4.301 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.352 -11.863 -4.510 1.00 0.42 H new ATOM 239 N GLY C 18 0.238 -9.894 -2.207 1.00 0.27 N ATOM 240 CA GLY C 18 -0.910 -9.156 -1.721 1.00 0.30 C ATOM 241 C GLY C 18 -1.116 -7.817 -2.401 1.00 0.33 C ATOM 242 O GLY C 18 -0.305 -7.378 -3.222 1.00 0.41 O ATOM 0 H GLY C 18 0.952 -10.071 -1.500 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.804 -9.763 -1.859 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.797 -8.994 -0.649 1.00 0.30 H new ATOM 246 N GLU C 19 -2.203 -7.162 -2.030 1.00 0.44 N ATOM 247 CA GLU C 19 -2.621 -5.920 -2.659 1.00 0.55 C ATOM 248 C GLU C 19 -1.957 -4.715 -2.006 1.00 0.42 C ATOM 249 O GLU C 19 -1.488 -4.790 -0.868 1.00 0.45 O ATOM 250 CB GLU C 19 -4.140 -5.809 -2.567 1.00 0.83 C ATOM 251 CG GLU C 19 -4.850 -6.965 -3.241 1.00 1.15 C ATOM 252 CD GLU C 19 -6.330 -7.003 -2.944 1.00 1.59 C ATOM 253 OE1 GLU C 19 -7.080 -6.231 -3.569 1.00 1.93 O ATOM 254 OE2 GLU C 19 -6.739 -7.768 -2.047 1.00 2.16 O ATOM 0 H GLU C 19 -2.822 -7.477 -1.283 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.313 -5.931 -3.704 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.435 -5.768 -1.518 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.461 -4.873 -3.025 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.703 -6.896 -4.319 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.396 -7.902 -2.917 1.00 1.15 H new ATOM 261 N LEU C 20 -1.916 -3.617 -2.744 1.00 0.40 N ATOM 262 CA LEU C 20 -1.317 -2.379 -2.275 1.00 0.34 C ATOM 263 C LEU C 20 -2.193 -1.210 -2.723 1.00 0.31 C ATOM 264 O LEU C 20 -2.454 -1.056 -3.914 1.00 0.38 O ATOM 265 CB LEU C 20 0.104 -2.258 -2.848 1.00 0.40 C ATOM 266 CG LEU C 20 1.019 -1.216 -2.189 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.473 -1.473 -2.568 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.628 0.196 -2.601 1.00 0.59 C ATOM 0 H LEU C 20 -2.299 -3.560 -3.688 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.250 -2.370 -1.187 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.587 -3.232 -2.773 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.026 -2.022 -3.909 1.00 0.40 H new ATOM 0 HG LEU C 20 0.904 -1.308 -1.109 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.110 -0.727 -2.094 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.766 -2.467 -2.231 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.584 -1.409 -3.650 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.293 0.913 -2.119 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.710 0.295 -3.683 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.400 0.393 -2.296 1.00 0.59 H new ATOM 280 N PHE C 21 -2.650 -0.392 -1.782 1.00 0.31 N ATOM 281 CA PHE C 21 -3.601 0.676 -2.098 1.00 0.32 C ATOM 282 C PHE C 21 -2.986 2.058 -1.873 1.00 0.29 C ATOM 283 O PHE C 21 -3.471 2.834 -1.048 1.00 0.35 O ATOM 284 CB PHE C 21 -4.871 0.527 -1.245 1.00 0.41 C ATOM 285 CG PHE C 21 -5.557 -0.804 -1.402 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.375 -1.057 -2.494 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.379 -1.807 -0.459 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.998 -2.281 -2.644 1.00 0.68 C ATOM 289 CE2 PHE C 21 -6.000 -3.033 -0.605 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.810 -3.270 -1.698 1.00 0.75 C ATOM 0 H PHE C 21 -2.382 -0.444 -0.799 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.860 0.587 -3.153 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.611 0.670 -0.196 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.571 1.319 -1.511 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.527 -0.287 -3.236 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.748 -1.627 0.399 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.631 -2.464 -3.500 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.852 -3.805 0.135 1.00 0.74 H new ATOM 0 HZ PHE C 21 -7.296 -4.228 -1.813 1.00 0.75 H new ATOM 300 N CYS C 22 -1.931 2.372 -2.618 1.00 0.23 N ATOM 301 CA CYS C 22 -1.228 3.645 -2.452 1.00 0.23 C ATOM 302 C CYS C 22 -0.524 4.074 -3.735 1.00 0.20 C ATOM 303 O CYS C 22 -0.272 3.257 -4.619 1.00 0.25 O ATOM 304 CB CYS C 22 -0.197 3.530 -1.325 1.00 0.33 C ATOM 305 SG CYS C 22 -0.855 3.869 0.336 1.00 0.77 S ATOM 0 H CYS C 22 -1.543 1.766 -3.341 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.973 4.400 -2.203 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.225 2.525 -1.337 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.621 4.222 -1.526 1.00 0.33 H new ATOM 310 N CYS C 23 -0.236 5.375 -3.833 1.00 0.20 N ATOM 311 CA CYS C 23 0.608 5.910 -4.900 1.00 0.21 C ATOM 312 C CYS C 23 2.055 5.559 -4.588 1.00 0.22 C ATOM 313 O CYS C 23 2.362 5.299 -3.433 1.00 0.24 O ATOM 314 CB CYS C 23 0.470 7.434 -4.979 1.00 0.22 C ATOM 315 SG CYS C 23 -1.208 8.045 -4.716 1.00 0.24 S ATOM 0 H CYS C 23 -0.579 6.080 -3.180 1.00 0.20 H new ATOM 0 HA CYS C 23 0.302 5.480 -5.854 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.128 7.885 -4.237 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.816 7.768 -5.957 1.00 0.22 H new ATOM 320 N ASP C 24 2.938 5.578 -5.583 1.00 0.25 N ATOM 321 CA ASP C 24 4.337 5.186 -5.369 1.00 0.29 C ATOM 322 C ASP C 24 4.948 5.892 -4.160 1.00 0.26 C ATOM 323 O ASP C 24 5.527 5.246 -3.286 1.00 0.28 O ATOM 324 CB ASP C 24 5.185 5.474 -6.608 1.00 0.37 C ATOM 325 CG ASP C 24 6.663 5.246 -6.351 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.062 4.079 -6.156 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.427 6.239 -6.329 1.00 2.23 O ATOM 0 H ASP C 24 2.717 5.857 -6.539 1.00 0.25 H new ATOM 0 HA ASP C 24 4.335 4.113 -5.176 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.857 4.835 -7.428 1.00 0.37 H new ATOM 0 HB3 ASP C 24 5.027 6.505 -6.924 1.00 0.37 H new ATOM 332 N THR C 25 4.789 7.208 -4.097 1.00 0.25 N ATOM 333 CA THR C 25 5.316 7.981 -2.982 1.00 0.26 C ATOM 334 C THR C 25 4.658 7.559 -1.667 1.00 0.20 C ATOM 335 O THR C 25 5.337 7.344 -0.665 1.00 0.23 O ATOM 336 CB THR C 25 5.108 9.489 -3.200 1.00 0.32 C ATOM 337 OG1 THR C 25 5.659 9.877 -4.467 1.00 0.75 O ATOM 338 CG2 THR C 25 5.770 10.292 -2.092 1.00 0.74 C ATOM 0 H THR C 25 4.301 7.760 -4.803 1.00 0.25 H new ATOM 0 HA THR C 25 6.386 7.781 -2.926 1.00 0.26 H new ATOM 0 HB THR C 25 4.037 9.693 -3.186 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.523 10.838 -4.602 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.609 11.356 -2.268 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.336 10.013 -1.132 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.840 10.084 -2.081 1.00 0.74 H new ATOM 346 N CYS C 26 3.340 7.414 -1.691 1.00 0.16 N ATOM 347 CA CYS C 26 2.589 7.013 -0.508 1.00 0.16 C ATOM 348 C CYS C 26 3.018 5.620 -0.043 1.00 0.16 C ATOM 349 O CYS C 26 3.159 5.370 1.156 1.00 0.21 O ATOM 350 CB CYS C 26 1.088 7.059 -0.817 1.00 0.17 C ATOM 351 SG CYS C 26 0.533 8.681 -1.390 1.00 0.20 S ATOM 0 H CYS C 26 2.766 7.569 -2.520 1.00 0.16 H new ATOM 0 HA CYS C 26 2.799 7.707 0.306 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.856 6.313 -1.577 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.530 6.786 0.079 1.00 0.17 H new ATOM 356 N SER C 27 3.259 4.736 -1.004 1.00 0.16 N ATOM 357 CA SER C 27 3.708 3.381 -0.723 1.00 0.21 C ATOM 358 C SER C 27 5.104 3.381 -0.106 1.00 0.22 C ATOM 359 O SER C 27 5.444 2.512 0.682 1.00 0.29 O ATOM 360 CB SER C 27 3.730 2.570 -2.016 1.00 0.26 C ATOM 361 OG SER C 27 2.487 2.641 -2.687 1.00 1.03 O ATOM 0 H SER C 27 3.148 4.939 -1.997 1.00 0.16 H new ATOM 0 HA SER C 27 3.014 2.933 -0.012 1.00 0.21 H new ATOM 0 HB2 SER C 27 4.520 2.942 -2.668 1.00 0.26 H new ATOM 0 HB3 SER C 27 3.966 1.530 -1.792 1.00 0.26 H new ATOM 0 HG SER C 27 2.393 3.521 -3.109 1.00 1.03 H new ATOM 367 N ARG C 28 5.913 4.355 -0.488 1.00 0.20 N ATOM 368 CA ARG C 28 7.270 4.465 0.024 1.00 0.25 C ATOM 369 C ARG C 28 7.288 4.998 1.450 1.00 0.23 C ATOM 370 O ARG C 28 8.086 4.560 2.278 1.00 0.31 O ATOM 371 CB ARG C 28 8.088 5.373 -0.888 1.00 0.33 C ATOM 372 CG ARG C 28 8.542 4.688 -2.165 1.00 0.42 C ATOM 373 CD ARG C 28 8.672 5.673 -3.314 1.00 0.57 C ATOM 374 NE ARG C 28 9.482 6.838 -2.969 1.00 1.30 N ATOM 375 CZ ARG C 28 9.631 7.895 -3.763 1.00 1.57 C ATOM 376 NH1 ARG C 28 9.059 7.917 -4.964 1.00 1.41 N ATOM 377 NH2 ARG C 28 10.350 8.932 -3.362 1.00 2.57 N ATOM 0 H ARG C 28 5.653 5.083 -1.153 1.00 0.20 H new ATOM 0 HA ARG C 28 7.711 3.468 0.039 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.493 6.249 -1.145 1.00 0.33 H new ATOM 0 HB3 ARG C 28 8.963 5.730 -0.344 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.501 4.199 -1.995 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.829 3.908 -2.433 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.116 5.168 -4.172 1.00 0.57 H new ATOM 0 HD3 ARG C 28 7.679 6.003 -3.618 1.00 0.57 H new ATOM 0 HE ARG C 28 9.961 6.842 -2.068 1.00 1.30 H new ATOM 0 HH11 ARG C 28 8.504 7.122 -5.279 1.00 1.41 H new ATOM 0 HH12 ARG C 28 9.176 8.729 -5.570 1.00 1.41 H new ATOM 0 HH21 ARG C 28 10.791 8.922 -2.442 1.00 2.57 H new ATOM 0 HH22 ARG C 28 10.463 9.741 -3.973 1.00 2.57 H new ATOM 391 N VAL C 29 6.401 5.933 1.738 1.00 0.20 N ATOM 392 CA VAL C 29 6.389 6.586 3.037 1.00 0.25 C ATOM 393 C VAL C 29 5.629 5.762 4.079 1.00 0.22 C ATOM 394 O VAL C 29 6.031 5.698 5.242 1.00 0.31 O ATOM 395 CB VAL C 29 5.788 8.005 2.946 1.00 0.31 C ATOM 396 CG1 VAL C 29 5.895 8.727 4.279 1.00 1.04 C ATOM 397 CG2 VAL C 29 6.482 8.806 1.856 1.00 0.89 C ATOM 0 H VAL C 29 5.681 6.258 1.093 1.00 0.20 H new ATOM 0 HA VAL C 29 7.427 6.667 3.358 1.00 0.25 H new ATOM 0 HB VAL C 29 4.732 7.910 2.693 1.00 0.31 H new ATOM 0 HG11 VAL C 29 5.465 9.724 4.188 1.00 1.04 H new ATOM 0 HG12 VAL C 29 5.354 8.166 5.041 1.00 1.04 H new ATOM 0 HG13 VAL C 29 6.944 8.809 4.565 1.00 1.04 H new ATOM 0 HG21 VAL C 29 6.047 9.804 1.805 1.00 0.89 H new ATOM 0 HG22 VAL C 29 7.545 8.885 2.083 1.00 0.89 H new ATOM 0 HG23 VAL C 29 6.353 8.304 0.897 1.00 0.89 H new ATOM 407 N PHE C 30 4.545 5.116 3.666 1.00 0.15 N ATOM 408 CA PHE C 30 3.730 4.335 4.594 1.00 0.17 C ATOM 409 C PHE C 30 3.446 2.948 4.029 1.00 0.17 C ATOM 410 O PHE C 30 2.298 2.511 4.002 1.00 0.25 O ATOM 411 CB PHE C 30 2.398 5.037 4.883 1.00 0.20 C ATOM 412 CG PHE C 30 2.518 6.458 5.365 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.018 6.734 6.630 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.150 7.517 4.550 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.144 8.037 7.071 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.277 8.822 4.986 1.00 0.54 C ATOM 417 CZ PHE C 30 2.701 9.082 6.265 1.00 0.62 C ATOM 0 H PHE C 30 4.210 5.116 2.703 1.00 0.15 H new ATOM 0 HA PHE C 30 4.295 4.241 5.522 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.795 5.027 3.975 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.856 4.460 5.632 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.312 5.921 7.277 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.759 7.320 3.563 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.584 8.244 8.036 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.042 9.639 4.319 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.691 10.093 6.645 1.00 0.62 H new ATOM 427 N HIS C 31 4.496 2.259 3.600 1.00 0.17 N ATOM 428 CA HIS C 31 4.358 0.969 2.922 1.00 0.20 C ATOM 429 C HIS C 31 3.478 -0.001 3.702 1.00 0.22 C ATOM 430 O HIS C 31 2.525 -0.546 3.159 1.00 0.25 O ATOM 431 CB HIS C 31 5.741 0.350 2.693 1.00 0.26 C ATOM 432 CG HIS C 31 5.734 -0.887 1.837 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.478 -0.890 0.483 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.990 -2.178 2.171 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.580 -2.157 0.047 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.892 -2.978 1.034 1.00 0.37 N ATOM 0 H HIS C 31 5.461 2.572 3.709 1.00 0.17 H new ATOM 0 HA HIS C 31 3.871 1.154 1.964 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.387 1.095 2.228 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.181 0.106 3.660 1.00 0.26 H new ATOM 0 HD1 HIS C 31 5.251 -0.075 -0.087 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.232 -2.530 3.163 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.427 -2.464 -0.977 1.00 0.38 H new ATOM 444 N GLU C 32 3.763 -0.163 4.982 1.00 0.27 N ATOM 445 CA GLU C 32 3.081 -1.162 5.801 1.00 0.33 C ATOM 446 C GLU C 32 1.606 -0.819 5.936 1.00 0.35 C ATOM 447 O GLU C 32 0.734 -1.691 5.908 1.00 0.41 O ATOM 448 CB GLU C 32 3.718 -1.213 7.182 1.00 0.42 C ATOM 449 CG GLU C 32 5.228 -1.347 7.144 1.00 0.90 C ATOM 450 CD GLU C 32 5.854 -1.129 8.498 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.911 0.032 8.953 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.301 -2.120 9.114 1.00 2.15 O ATOM 0 H GLU C 32 4.464 0.384 5.482 1.00 0.27 H new ATOM 0 HA GLU C 32 3.175 -2.134 5.317 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.455 -0.308 7.729 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.300 -2.053 7.736 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.494 -2.339 6.778 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.637 -0.626 6.436 1.00 0.90 H new ATOM 459 N ASP C 33 1.349 0.468 6.070 1.00 0.35 N ATOM 460 CA ASP C 33 0.004 0.985 6.256 1.00 0.39 C ATOM 461 C ASP C 33 -0.792 0.887 4.963 1.00 0.38 C ATOM 462 O ASP C 33 -2.021 0.804 4.977 1.00 0.44 O ATOM 463 CB ASP C 33 0.071 2.444 6.706 1.00 0.42 C ATOM 464 CG ASP C 33 0.895 2.641 7.966 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.142 2.649 7.880 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.297 2.784 9.054 1.00 1.28 O ATOM 0 H ASP C 33 2.070 1.189 6.053 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.495 0.388 7.019 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.496 3.047 5.903 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.940 2.811 6.879 1.00 0.42 H new ATOM 471 N CYS C 34 -0.074 0.876 3.851 1.00 0.32 N ATOM 472 CA CYS C 34 -0.676 0.849 2.524 1.00 0.34 C ATOM 473 C CYS C 34 -1.187 -0.543 2.157 1.00 0.45 C ATOM 474 O CYS C 34 -1.802 -0.732 1.104 1.00 0.71 O ATOM 475 CB CYS C 34 0.334 1.348 1.494 1.00 0.37 C ATOM 476 SG CYS C 34 0.596 3.149 1.552 1.00 1.35 S ATOM 0 H CYS C 34 0.946 0.886 3.842 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.542 1.511 2.529 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.287 0.844 1.657 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.007 1.070 0.497 1.00 0.37 H new ATOM 481 N HIS C 35 -0.927 -1.516 3.021 1.00 0.36 N ATOM 482 CA HIS C 35 -1.432 -2.870 2.824 1.00 0.44 C ATOM 483 C HIS C 35 -2.573 -3.147 3.795 1.00 0.54 C ATOM 484 O HIS C 35 -2.895 -4.300 4.088 1.00 0.71 O ATOM 485 CB HIS C 35 -0.318 -3.904 3.009 1.00 0.37 C ATOM 486 CG HIS C 35 0.787 -3.773 2.008 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.784 -4.373 0.769 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.925 -3.044 2.067 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.902 -3.998 0.132 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.629 -3.184 0.879 1.00 0.39 N ATOM 0 H HIS C 35 -0.369 -1.393 3.866 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.804 -2.951 1.803 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.097 -3.805 4.012 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.745 -4.904 2.938 1.00 0.37 H new ATOM 0 HD1 HIS C 35 0.061 -4.992 0.402 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.238 -2.445 2.909 1.00 0.39 H new ATOM 0 HE1 HIS C 35 2.174 -4.319 -0.863 1.00 0.38 H new ATOM 498 N ILE C 36 -3.170 -2.075 4.301 1.00 0.60 N ATOM 499 CA ILE C 36 -4.271 -2.175 5.246 1.00 0.78 C ATOM 500 C ILE C 36 -5.419 -1.261 4.812 1.00 0.98 C ATOM 501 O ILE C 36 -5.217 -0.061 4.639 1.00 1.18 O ATOM 502 CB ILE C 36 -3.824 -1.771 6.669 1.00 0.99 C ATOM 503 CG1 ILE C 36 -2.649 -2.636 7.133 1.00 1.04 C ATOM 504 CG2 ILE C 36 -4.987 -1.882 7.646 1.00 1.49 C ATOM 505 CD1 ILE C 36 -2.100 -2.243 8.489 1.00 1.31 C ATOM 0 H ILE C 36 -2.905 -1.118 4.068 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.602 -3.213 5.260 1.00 0.78 H new ATOM 0 HB ILE C 36 -3.494 -0.732 6.642 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.968 -3.678 7.168 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.849 -2.573 6.395 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -4.654 -1.594 8.643 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -5.794 -1.221 7.328 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -5.347 -2.910 7.667 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -1.271 -2.900 8.750 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -1.749 -1.212 8.454 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -2.885 -2.334 9.240 1.00 1.31 H new ATOM 517 N PRO C 37 -6.636 -1.800 4.622 1.00 1.05 N ATOM 518 CA PRO C 37 -6.942 -3.216 4.769 1.00 0.99 C ATOM 519 C PRO C 37 -6.839 -3.971 3.445 1.00 1.12 C ATOM 520 O PRO C 37 -7.209 -3.445 2.392 1.00 1.33 O ATOM 521 CB PRO C 37 -8.398 -3.201 5.254 1.00 1.21 C ATOM 522 CG PRO C 37 -8.949 -1.847 4.899 1.00 1.36 C ATOM 523 CD PRO C 37 -7.838 -1.052 4.252 1.00 1.37 C ATOM 0 HA PRO C 37 -6.249 -3.720 5.442 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.975 -3.993 4.776 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -8.451 -3.372 6.329 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.795 -1.945 4.219 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -9.314 -1.337 5.791 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.960 -0.995 3.170 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.806 -0.028 4.624 1.00 1.37 H new ATOM 531 N PRO C 38 -6.330 -5.210 3.474 1.00 1.25 N ATOM 532 CA PRO C 38 -6.282 -6.063 2.288 1.00 1.62 C ATOM 533 C PRO C 38 -7.665 -6.607 1.945 1.00 1.90 C ATOM 534 O PRO C 38 -8.003 -7.743 2.286 1.00 2.49 O ATOM 535 CB PRO C 38 -5.332 -7.191 2.695 1.00 1.84 C ATOM 536 CG PRO C 38 -5.453 -7.272 4.181 1.00 1.65 C ATOM 537 CD PRO C 38 -5.759 -5.872 4.660 1.00 1.28 C ATOM 0 HA PRO C 38 -5.949 -5.530 1.397 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -5.611 -8.133 2.223 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.308 -6.974 2.392 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.245 -7.963 4.469 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.530 -7.642 4.626 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.463 -5.879 5.492 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.860 -5.363 5.008 1.00 1.28 H new ATOM 545 N VAL C 39 -8.465 -5.780 1.288 1.00 1.84 N ATOM 546 CA VAL C 39 -9.836 -6.133 0.955 1.00 2.19 C ATOM 547 C VAL C 39 -9.896 -7.100 -0.231 1.00 2.54 C ATOM 548 O VAL C 39 -10.259 -6.729 -1.347 1.00 3.09 O ATOM 549 CB VAL C 39 -10.687 -4.873 0.674 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.952 -4.117 1.968 1.00 3.38 C ATOM 551 CG2 VAL C 39 -10.005 -3.957 -0.336 1.00 3.37 C ATOM 0 H VAL C 39 -8.184 -4.852 0.973 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.257 -6.641 1.822 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.636 -5.199 0.248 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -11.552 -3.232 1.756 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -11.490 -4.762 2.663 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -10.004 -3.814 2.413 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -10.629 -3.081 -0.512 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -9.037 -3.641 0.054 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -9.860 -4.493 -1.274 1.00 3.37 H new ATOM 561 N GLU C 40 -9.566 -8.355 0.046 1.00 2.95 N ATOM 562 CA GLU C 40 -9.486 -9.392 -0.977 1.00 3.83 C ATOM 563 C GLU C 40 -10.859 -9.727 -1.551 1.00 4.07 C ATOM 564 O GLU C 40 -10.962 -10.244 -2.666 1.00 4.86 O ATOM 565 CB GLU C 40 -8.855 -10.656 -0.388 1.00 4.77 C ATOM 566 CG GLU C 40 -7.506 -10.415 0.266 1.00 5.29 C ATOM 567 CD GLU C 40 -6.983 -11.640 0.978 1.00 5.77 C ATOM 568 OE1 GLU C 40 -7.286 -11.811 2.181 1.00 6.04 O ATOM 569 OE2 GLU C 40 -6.265 -12.440 0.343 1.00 6.17 O ATOM 0 H GLU C 40 -9.346 -8.684 0.986 1.00 2.95 H new ATOM 0 HA GLU C 40 -8.866 -9.010 -1.788 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -9.536 -11.082 0.349 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -8.738 -11.396 -1.179 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -6.788 -10.105 -0.493 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -7.592 -9.594 0.978 1.00 5.29 H new ATOM 576 N ALA C 41 -11.908 -9.447 -0.790 1.00 3.75 N ATOM 577 CA ALA C 41 -13.268 -9.720 -1.240 1.00 4.31 C ATOM 578 C ALA C 41 -13.824 -8.533 -2.015 1.00 3.91 C ATOM 579 O ALA C 41 -14.856 -8.636 -2.683 1.00 4.35 O ATOM 580 CB ALA C 41 -14.166 -10.055 -0.061 1.00 5.04 C ATOM 0 H ALA C 41 -11.845 -9.032 0.140 1.00 3.75 H new ATOM 0 HA ALA C 41 -13.241 -10.583 -1.905 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -15.176 -10.255 -0.418 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -13.781 -10.937 0.451 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -14.186 -9.213 0.631 1.00 5.04 H new ATOM 586 N GLU C 42 -13.139 -7.405 -1.915 1.00 3.45 N ATOM 587 CA GLU C 42 -13.529 -6.210 -2.647 1.00 3.39 C ATOM 588 C GLU C 42 -12.660 -6.069 -3.889 1.00 3.01 C ATOM 589 O GLU C 42 -13.121 -6.324 -5.001 1.00 3.48 O ATOM 590 CB GLU C 42 -13.388 -4.957 -1.774 1.00 3.87 C ATOM 591 CG GLU C 42 -14.156 -5.018 -0.462 1.00 4.45 C ATOM 592 CD GLU C 42 -15.648 -5.168 -0.655 1.00 4.95 C ATOM 593 OE1 GLU C 42 -16.266 -4.281 -1.281 1.00 5.36 O ATOM 594 OE2 GLU C 42 -16.212 -6.174 -0.181 1.00 5.25 O ATOM 0 H GLU C 42 -12.309 -7.292 -1.333 1.00 3.45 H new ATOM 0 HA GLU C 42 -14.575 -6.309 -2.935 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -12.332 -4.797 -1.556 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -13.731 -4.092 -2.342 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -13.786 -5.855 0.130 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -13.959 -4.111 0.110 1.00 4.45 H new ATOM 601 N ARG C 43 -11.400 -5.681 -3.684 1.00 2.70 N ATOM 602 CA ARG C 43 -10.445 -5.478 -4.776 1.00 2.78 C ATOM 603 C ARG C 43 -10.974 -4.444 -5.773 1.00 2.37 C ATOM 604 O ARG C 43 -10.650 -4.464 -6.963 1.00 2.81 O ATOM 605 CB ARG C 43 -10.141 -6.815 -5.460 1.00 3.51 C ATOM 606 CG ARG C 43 -8.916 -6.788 -6.355 1.00 4.14 C ATOM 607 CD ARG C 43 -8.264 -8.153 -6.414 1.00 4.90 C ATOM 608 NE ARG C 43 -7.781 -8.562 -5.096 1.00 5.50 N ATOM 609 CZ ARG C 43 -7.497 -9.817 -4.752 1.00 6.34 C ATOM 610 NH1 ARG C 43 -7.659 -10.804 -5.623 1.00 6.70 N ATOM 611 NH2 ARG C 43 -7.055 -10.077 -3.527 1.00 7.08 N ATOM 0 H ARG C 43 -11.013 -5.499 -2.758 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.514 -5.087 -4.366 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -10.002 -7.579 -4.695 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -11.005 -7.112 -6.054 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -9.200 -6.472 -7.359 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.202 -6.055 -5.980 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -8.980 -8.886 -6.786 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -7.433 -8.133 -7.119 1.00 4.90 H new ATOM 0 HE ARG C 43 -7.653 -7.836 -4.391 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -8.003 -10.604 -6.562 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -7.440 -11.763 -5.354 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -6.935 -9.318 -2.856 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -6.836 -11.036 -3.257 1.00 7.08 H new ATOM 625 N THR C 44 -11.798 -3.540 -5.259 1.00 2.06 N ATOM 626 CA THR C 44 -12.380 -2.465 -6.043 1.00 2.06 C ATOM 627 C THR C 44 -13.350 -1.673 -5.168 1.00 2.16 C ATOM 628 O THR C 44 -14.040 -2.251 -4.325 1.00 2.44 O ATOM 629 CB THR C 44 -13.112 -2.995 -7.306 1.00 2.52 C ATOM 630 OG1 THR C 44 -13.633 -1.904 -8.079 1.00 2.71 O ATOM 631 CG2 THR C 44 -14.246 -3.943 -6.940 1.00 3.35 C ATOM 0 H THR C 44 -12.082 -3.534 -4.279 1.00 2.06 H new ATOM 0 HA THR C 44 -11.571 -1.820 -6.386 1.00 2.06 H new ATOM 0 HB THR C 44 -12.381 -3.545 -7.898 1.00 2.52 H new ATOM 0 HG1 THR C 44 -14.090 -2.254 -8.872 1.00 2.71 H new ATOM 0 HG21 THR C 44 -14.735 -4.293 -7.849 1.00 3.35 H new ATOM 0 HG22 THR C 44 -13.845 -4.796 -6.392 1.00 3.35 H new ATOM 0 HG23 THR C 44 -14.971 -3.420 -6.317 1.00 3.35 H new ATOM 639 N PRO C 45 -13.389 -0.340 -5.316 1.00 2.33 N ATOM 640 CA PRO C 45 -12.526 0.388 -6.249 1.00 2.39 C ATOM 641 C PRO C 45 -11.111 0.565 -5.697 1.00 2.07 C ATOM 642 O PRO C 45 -10.924 0.724 -4.487 1.00 2.57 O ATOM 643 CB PRO C 45 -13.223 1.745 -6.371 1.00 3.07 C ATOM 644 CG PRO C 45 -13.890 1.941 -5.052 1.00 3.27 C ATOM 645 CD PRO C 45 -14.290 0.565 -4.578 1.00 2.88 C ATOM 0 HA PRO C 45 -12.403 -0.134 -7.198 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -12.508 2.542 -6.577 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -13.947 1.748 -7.186 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -13.215 2.418 -4.341 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -14.761 2.589 -5.148 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -14.165 0.462 -3.500 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -15.336 0.355 -4.799 1.00 2.88 H new ATOM 653 N TRP C 46 -10.118 0.525 -6.573 1.00 1.46 N ATOM 654 CA TRP C 46 -8.742 0.723 -6.152 1.00 1.16 C ATOM 655 C TRP C 46 -8.462 2.208 -6.013 1.00 0.93 C ATOM 656 O TRP C 46 -8.575 2.966 -6.980 1.00 1.34 O ATOM 657 CB TRP C 46 -7.756 0.097 -7.146 1.00 1.27 C ATOM 658 CG TRP C 46 -6.343 0.110 -6.645 1.00 1.17 C ATOM 659 CD1 TRP C 46 -5.746 -0.845 -5.877 1.00 1.48 C ATOM 660 CD2 TRP C 46 -5.352 1.127 -6.862 1.00 1.05 C ATOM 661 NE1 TRP C 46 -4.447 -0.490 -5.608 1.00 1.60 N ATOM 662 CE2 TRP C 46 -4.182 0.716 -6.197 1.00 1.34 C ATOM 663 CE3 TRP C 46 -5.340 2.344 -7.551 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -3.015 1.476 -6.203 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.180 3.098 -7.554 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.032 2.662 -6.885 1.00 1.35 C ATOM 0 H TRP C 46 -10.239 0.358 -7.572 1.00 1.46 H new ATOM 0 HA TRP C 46 -8.606 0.229 -5.190 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -8.055 -0.931 -7.350 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -7.807 0.637 -8.091 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -6.225 -1.749 -5.531 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -3.786 -1.038 -5.057 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -6.221 2.689 -8.072 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -2.127 1.141 -5.687 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.161 4.040 -8.082 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.142 3.273 -6.907 1.00 1.35 H new ATOM 677 N ASN C 47 -8.113 2.622 -4.810 1.00 0.83 N ATOM 678 CA ASN C 47 -7.829 4.016 -4.540 1.00 0.68 C ATOM 679 C ASN C 47 -6.874 4.124 -3.359 1.00 0.56 C ATOM 680 O ASN C 47 -6.991 3.371 -2.393 1.00 0.75 O ATOM 681 CB ASN C 47 -9.130 4.770 -4.242 1.00 0.92 C ATOM 682 CG ASN C 47 -8.962 6.276 -4.314 1.00 1.64 C ATOM 683 OD1 ASN C 47 -8.628 6.925 -3.325 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.203 6.841 -5.486 1.00 2.18 N ATOM 0 H ASN C 47 -8.019 2.008 -4.001 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.362 4.464 -5.417 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.896 4.459 -4.952 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -9.486 4.495 -3.249 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -9.114 7.851 -5.593 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -9.478 6.266 -6.282 1.00 2.18 H new ATOM 691 N CYS C 48 -5.918 5.038 -3.459 1.00 0.39 N ATOM 692 CA CYS C 48 -4.950 5.269 -2.392 1.00 0.28 C ATOM 693 C CYS C 48 -5.656 5.738 -1.127 1.00 0.25 C ATOM 694 O CYS C 48 -6.201 6.838 -1.084 1.00 0.27 O ATOM 695 CB CYS C 48 -3.928 6.312 -2.845 1.00 0.24 C ATOM 696 SG CYS C 48 -2.738 6.833 -1.583 1.00 0.19 S ATOM 0 H CYS C 48 -5.791 5.637 -4.275 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.435 4.334 -2.171 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.377 5.911 -3.696 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.465 7.192 -3.199 1.00 0.24 H new ATOM 701 N ILE C 49 -5.622 4.893 -0.100 1.00 0.27 N ATOM 702 CA ILE C 49 -6.322 5.153 1.157 1.00 0.34 C ATOM 703 C ILE C 49 -5.906 6.480 1.786 1.00 0.35 C ATOM 704 O ILE C 49 -6.731 7.178 2.377 1.00 0.46 O ATOM 705 CB ILE C 49 -6.099 4.017 2.183 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.605 3.689 2.314 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.905 2.778 1.802 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.303 2.644 3.362 1.00 0.47 C ATOM 0 H ILE C 49 -5.110 4.011 -0.114 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.381 5.204 0.902 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.453 4.359 3.156 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.232 3.343 1.350 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.061 4.602 2.557 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.733 1.992 2.537 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -7.966 3.027 1.778 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.592 2.429 0.818 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.229 2.464 3.398 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.644 2.996 4.336 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -4.818 1.717 3.110 1.00 0.47 H new ATOM 720 N PHE C 50 -4.634 6.834 1.649 1.00 0.30 N ATOM 721 CA PHE C 50 -4.129 8.073 2.226 1.00 0.37 C ATOM 722 C PHE C 50 -4.615 9.284 1.441 1.00 0.40 C ATOM 723 O PHE C 50 -5.076 10.264 2.025 1.00 0.57 O ATOM 724 CB PHE C 50 -2.598 8.054 2.303 1.00 0.39 C ATOM 725 CG PHE C 50 -2.084 7.210 3.435 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.893 7.764 4.691 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.811 5.863 3.254 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.443 6.994 5.742 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.356 5.089 4.304 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.175 5.657 5.550 1.00 0.89 C ATOM 0 H PHE C 50 -3.937 6.284 1.146 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.521 8.152 3.240 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.196 7.677 1.363 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.232 9.074 2.420 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.099 8.812 4.848 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.955 5.414 2.282 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.301 7.439 6.716 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.142 4.042 4.151 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.823 5.053 6.373 1.00 0.89 H new ATOM 740 N CYS C 51 -4.543 9.207 0.122 1.00 0.27 N ATOM 741 CA CYS C 51 -4.995 10.308 -0.718 1.00 0.31 C ATOM 742 C CYS C 51 -6.522 10.391 -0.734 1.00 0.46 C ATOM 743 O CYS C 51 -7.088 11.462 -0.947 1.00 0.57 O ATOM 744 CB CYS C 51 -4.429 10.180 -2.134 1.00 0.24 C ATOM 745 SG CYS C 51 -2.651 10.508 -2.236 1.00 0.29 S ATOM 0 H CYS C 51 -4.180 8.402 -0.388 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.618 11.238 -0.293 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.626 9.175 -2.506 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -4.956 10.872 -2.791 1.00 0.24 H new ATOM 750 N ARG C 52 -7.186 9.264 -0.492 1.00 0.53 N ATOM 751 CA ARG C 52 -8.641 9.241 -0.388 1.00 0.75 C ATOM 752 C ARG C 52 -9.093 10.038 0.832 1.00 0.88 C ATOM 753 O ARG C 52 -10.112 10.726 0.798 1.00 1.08 O ATOM 754 CB ARG C 52 -9.156 7.799 -0.298 1.00 0.91 C ATOM 755 CG ARG C 52 -10.673 7.688 -0.274 1.00 1.41 C ATOM 756 CD ARG C 52 -11.288 8.275 -1.534 1.00 1.99 C ATOM 757 NE ARG C 52 -12.748 8.238 -1.512 1.00 2.73 N ATOM 758 CZ ARG C 52 -13.520 9.039 -2.244 1.00 3.62 C ATOM 759 NH1 ARG C 52 -12.972 9.969 -3.022 1.00 3.97 N ATOM 760 NH2 ARG C 52 -14.839 8.916 -2.189 1.00 4.55 N ATOM 0 H ARG C 52 -6.740 8.356 -0.364 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.057 9.699 -1.285 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.773 7.233 -1.147 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -8.753 7.335 0.602 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -10.962 6.641 -0.179 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.064 8.207 0.601 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -10.955 9.306 -1.650 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.927 7.724 -2.402 1.00 1.99 H new ATOM 0 HE ARG C 52 -13.202 7.560 -0.901 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.958 10.070 -3.059 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -13.566 10.581 -3.581 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -15.261 8.209 -1.587 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -15.432 9.529 -2.749 1.00 4.55 H new ATOM 774 N MET C 53 -8.311 9.954 1.901 1.00 0.86 N ATOM 775 CA MET C 53 -8.603 10.692 3.125 1.00 1.07 C ATOM 776 C MET C 53 -8.059 12.109 3.042 1.00 1.75 C ATOM 777 O MET C 53 -8.311 12.929 3.925 1.00 2.25 O ATOM 778 CB MET C 53 -7.989 10.000 4.346 1.00 1.66 C ATOM 779 CG MET C 53 -8.601 8.653 4.676 1.00 2.21 C ATOM 780 SD MET C 53 -7.774 7.844 6.060 1.00 3.38 S ATOM 781 CE MET C 53 -8.064 9.031 7.371 1.00 3.99 C ATOM 0 H MET C 53 -7.468 9.381 1.946 1.00 0.86 H new ATOM 0 HA MET C 53 -9.687 10.721 3.234 1.00 1.07 H new ATOM 0 HB2 MET C 53 -6.921 9.868 4.175 1.00 1.66 H new ATOM 0 HB3 MET C 53 -8.094 10.655 5.211 1.00 1.66 H new ATOM 0 HG2 MET C 53 -9.657 8.785 4.914 1.00 2.21 H new ATOM 0 HG3 MET C 53 -8.550 8.009 3.798 1.00 2.21 H new ATOM 0 HE1 MET C 53 -7.924 8.547 8.338 1.00 3.99 H new ATOM 0 HE2 MET C 53 -7.362 9.859 7.274 1.00 3.99 H new ATOM 0 HE3 MET C 53 -9.083 9.410 7.300 1.00 3.99 H new ATOM 791 N LYS C 54 -7.315 12.379 1.968 1.00 2.39 N ATOM 792 CA LYS C 54 -6.615 13.650 1.792 1.00 3.47 C ATOM 793 C LYS C 54 -5.578 13.849 2.894 1.00 4.06 C ATOM 794 O LYS C 54 -5.214 14.977 3.223 1.00 4.54 O ATOM 795 CB LYS C 54 -7.602 14.821 1.781 1.00 4.30 C ATOM 796 CG LYS C 54 -8.589 14.785 0.624 1.00 4.89 C ATOM 797 CD LYS C 54 -9.671 15.842 0.781 1.00 5.90 C ATOM 798 CE LYS C 54 -9.082 17.238 0.919 1.00 6.69 C ATOM 799 NZ LYS C 54 -10.137 18.275 1.065 1.00 7.40 N ATOM 0 H LYS C 54 -7.182 11.724 1.198 1.00 2.39 H new ATOM 0 HA LYS C 54 -6.104 13.621 0.830 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -8.157 14.824 2.719 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -7.042 15.755 1.739 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -8.057 14.944 -0.314 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -9.048 13.798 0.567 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -10.336 15.812 -0.082 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -10.277 15.615 1.658 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -8.421 17.269 1.785 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -8.472 17.462 0.044 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -9.693 19.211 1.156 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -10.753 18.264 0.227 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -10.704 18.076 1.914 1.00 7.40 H new ATOM 813 N GLU C 55 -5.104 12.744 3.456 1.00 4.51 N ATOM 814 CA GLU C 55 -4.161 12.790 4.564 1.00 5.50 C ATOM 815 C GLU C 55 -3.048 11.778 4.356 1.00 6.29 C ATOM 816 O GLU C 55 -3.271 10.571 4.445 1.00 6.66 O ATOM 817 CB GLU C 55 -4.863 12.503 5.895 1.00 5.86 C ATOM 818 CG GLU C 55 -5.858 13.569 6.321 1.00 6.37 C ATOM 819 CD GLU C 55 -6.457 13.285 7.681 1.00 7.01 C ATOM 820 OE1 GLU C 55 -5.752 13.458 8.694 1.00 7.31 O ATOM 821 OE2 GLU C 55 -7.637 12.875 7.743 1.00 7.46 O ATOM 0 H GLU C 55 -5.359 11.802 3.160 1.00 4.51 H new ATOM 0 HA GLU C 55 -3.738 13.794 4.597 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -5.382 11.548 5.820 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -4.108 12.395 6.674 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -5.361 14.539 6.341 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -6.656 13.634 5.581 1.00 6.37 H new ATOM 828 N SER C 56 -1.860 12.276 4.072 1.00 6.83 N ATOM 829 CA SER C 56 -0.695 11.430 3.908 1.00 7.85 C ATOM 830 C SER C 56 0.483 12.060 4.648 1.00 8.84 C ATOM 831 O SER C 56 1.252 12.824 4.020 1.00 9.19 O ATOM 832 CB SER C 56 -0.384 11.242 2.415 1.00 8.01 C ATOM 833 OG SER C 56 0.596 10.235 2.203 1.00 8.31 O ATOM 834 OXT SER C 56 0.604 11.830 5.872 1.00 9.43 O ATOM 0 H SER C 56 -1.676 13.272 3.949 1.00 6.83 H new ATOM 0 HA SER C 56 -0.887 10.443 4.330 1.00 7.85 H new ATOM 0 HB2 SER C 56 -1.298 10.977 1.884 1.00 8.01 H new ATOM 0 HB3 SER C 56 -0.033 12.185 1.995 1.00 8.01 H new ATOM 0 HG SER C 56 0.767 10.142 1.243 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.493 8.537 -2.485 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.333 -4.226 0.903 1.00 0.33 ZN