USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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: B 11 CYS SG : rot -130:sc= -0.0721 USER MOD Set 1.2: B 14 CYS SG : rot 122:sc= -0.352 USER MOD Set 1.3: B 31 HIS : no HE2:sc= -0.504 X(o=-4.2,f=-4.6) USER MOD Set 1.4: B 35 HIS : no HE2:sc= -3.22! C(o=-4.2!,f=-6.5!) USER MOD Set 2.1: B 23 CYS SG : rot 61:sc= 1.4 USER MOD Set 2.2: B 26 CYS SG : rot 123:sc= 0.366 USER MOD Set 2.3: B 48 CYS SG : rot -145:sc= 0.971 USER MOD Set 2.4: B 51 CYS SG : rot 140:sc= 0.744 USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 97:sc= -1.49! USER MOD Single : B 44 THR OG1 : rot 51:sc= 0.0611 USER MOD Single : B 47 ASN : amide:sc= 1.04 K(o=1,f=-5.1!) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 9.719 -2.600 0.878 1.00 1.35 N ATOM 100 CA LEU B 8 9.432 -1.172 0.821 1.00 1.05 C ATOM 101 C LEU B 8 10.703 -0.328 0.690 1.00 0.94 C ATOM 102 O LEU B 8 10.637 0.901 0.669 1.00 1.20 O ATOM 103 CB LEU B 8 8.633 -0.755 2.067 1.00 1.07 C ATOM 104 CG LEU B 8 9.149 -1.292 3.414 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.313 -0.463 3.942 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.019 -1.331 4.431 1.00 1.43 C ATOM 0 HA LEU B 8 8.838 -0.988 -0.074 1.00 1.05 H new ATOM 0 HB2 LEU B 8 8.617 0.334 2.115 1.00 1.07 H new ATOM 0 HB3 LEU B 8 7.602 -1.084 1.939 1.00 1.07 H new ATOM 0 HG LEU B 8 9.516 -2.305 3.250 1.00 1.19 H new ATOM 0 HD11 LEU B 8 10.649 -0.873 4.894 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.134 -0.490 3.225 1.00 1.32 H new ATOM 0 HD13 LEU B 8 9.990 0.568 4.085 1.00 1.32 H new ATOM 0 HD21 LEU B 8 8.396 -1.713 5.380 1.00 1.43 H new ATOM 0 HD22 LEU B 8 7.625 -0.325 4.576 1.00 1.43 H new ATOM 0 HD23 LEU B 8 7.225 -1.983 4.068 1.00 1.43 H new ATOM 118 N ASP B 9 11.850 -0.986 0.590 1.00 0.94 N ATOM 119 CA ASP B 9 13.123 -0.284 0.471 1.00 1.23 C ATOM 120 C ASP B 9 13.288 0.287 -0.934 1.00 1.14 C ATOM 121 O ASP B 9 13.778 1.401 -1.111 1.00 1.47 O ATOM 122 CB ASP B 9 14.285 -1.220 0.810 1.00 1.62 C ATOM 123 CG ASP B 9 15.628 -0.518 0.772 1.00 2.10 C ATOM 124 OD1 ASP B 9 15.938 0.238 1.717 1.00 2.46 O ATOM 125 OD2 ASP B 9 16.382 -0.713 -0.207 1.00 2.61 O ATOM 0 H ASP B 9 11.926 -2.003 0.589 1.00 0.94 H new ATOM 0 HA ASP B 9 13.129 0.543 1.182 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.128 -1.643 1.802 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.294 -2.052 0.106 1.00 1.62 H new ATOM 130 N GLU B 10 12.862 -0.482 -1.931 1.00 0.84 N ATOM 131 CA GLU B 10 12.899 -0.029 -3.323 1.00 0.80 C ATOM 132 C GLU B 10 11.786 0.980 -3.587 1.00 0.65 C ATOM 133 O GLU B 10 11.879 1.813 -4.488 1.00 0.75 O ATOM 134 CB GLU B 10 12.768 -1.214 -4.283 1.00 0.91 C ATOM 135 CG GLU B 10 13.953 -2.166 -4.250 1.00 1.39 C ATOM 136 CD GLU B 10 15.217 -1.538 -4.806 1.00 2.01 C ATOM 137 OE1 GLU B 10 15.331 -1.406 -6.042 1.00 2.28 O ATOM 138 OE2 GLU B 10 16.107 -1.175 -4.008 1.00 2.67 O ATOM 0 H GLU B 10 12.487 -1.422 -1.804 1.00 0.84 H new ATOM 0 HA GLU B 10 13.861 0.454 -3.495 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.862 -1.768 -4.039 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.646 -0.835 -5.298 1.00 0.91 H new ATOM 0 HG2 GLU B 10 14.131 -2.485 -3.223 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.713 -3.061 -4.824 1.00 1.39 H new ATOM 145 N CYS B 11 10.727 0.877 -2.799 1.00 0.50 N ATOM 146 CA CYS B 11 9.597 1.788 -2.869 1.00 0.37 C ATOM 147 C CYS B 11 10.002 3.177 -2.391 1.00 0.30 C ATOM 148 O CYS B 11 10.051 3.449 -1.187 1.00 0.30 O ATOM 149 CB CYS B 11 8.471 1.218 -2.009 1.00 0.34 C ATOM 150 SG CYS B 11 6.965 2.214 -1.851 1.00 0.26 S ATOM 0 H CYS B 11 10.628 0.153 -2.088 1.00 0.50 H new ATOM 0 HA CYS B 11 9.256 1.887 -3.900 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.192 0.247 -2.418 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.866 1.042 -1.009 1.00 0.34 H new ATOM 0 HG CYS B 11 6.646 2.322 -0.595 1.00 0.26 H new ATOM 155 N GLU B 12 10.286 4.054 -3.346 1.00 0.31 N ATOM 156 CA GLU B 12 10.671 5.427 -3.050 1.00 0.32 C ATOM 157 C GLU B 12 9.559 6.147 -2.310 1.00 0.24 C ATOM 158 O GLU B 12 9.800 7.109 -1.583 1.00 0.27 O ATOM 159 CB GLU B 12 11.004 6.182 -4.332 1.00 0.45 C ATOM 160 CG GLU B 12 12.220 5.637 -5.060 1.00 1.12 C ATOM 161 CD GLU B 12 13.467 5.671 -4.204 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.940 6.781 -3.879 1.00 2.04 O ATOM 163 OE2 GLU B 12 13.982 4.587 -3.851 1.00 2.54 O ATOM 0 H GLU B 12 10.256 3.835 -4.342 1.00 0.31 H new ATOM 0 HA GLU B 12 11.558 5.396 -2.417 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.144 6.144 -5.000 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.175 7.231 -4.092 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.024 4.611 -5.371 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.389 6.219 -5.966 1.00 1.12 H new ATOM 170 N VAL B 13 8.342 5.660 -2.489 1.00 0.23 N ATOM 171 CA VAL B 13 7.189 6.243 -1.841 1.00 0.22 C ATOM 172 C VAL B 13 7.273 6.027 -0.339 1.00 0.19 C ATOM 173 O VAL B 13 7.086 6.955 0.442 1.00 0.22 O ATOM 174 CB VAL B 13 5.882 5.638 -2.376 1.00 0.27 C ATOM 175 CG1 VAL B 13 4.679 6.315 -1.746 1.00 0.64 C ATOM 176 CG2 VAL B 13 5.823 5.740 -3.886 1.00 0.81 C ATOM 0 H VAL B 13 8.131 4.857 -3.082 1.00 0.23 H new ATOM 0 HA VAL B 13 7.186 7.311 -2.059 1.00 0.22 H new ATOM 0 HB VAL B 13 5.860 4.583 -2.104 1.00 0.27 H new ATOM 0 HG11 VAL B 13 3.764 5.871 -2.139 1.00 0.64 H new ATOM 0 HG12 VAL B 13 4.711 6.182 -0.665 1.00 0.64 H new ATOM 0 HG13 VAL B 13 4.696 7.379 -1.981 1.00 0.64 H new ATOM 0 HG21 VAL B 13 4.889 5.306 -4.244 1.00 0.81 H new ATOM 0 HG22 VAL B 13 5.873 6.788 -4.182 1.00 0.81 H new ATOM 0 HG23 VAL B 13 6.664 5.200 -4.320 1.00 0.81 H new ATOM 186 N CYS B 14 7.586 4.799 0.057 1.00 0.20 N ATOM 187 CA CYS B 14 7.751 4.474 1.468 1.00 0.22 C ATOM 188 C CYS B 14 8.919 5.247 2.065 1.00 0.22 C ATOM 189 O CYS B 14 8.873 5.670 3.219 1.00 0.28 O ATOM 190 CB CYS B 14 7.963 2.976 1.660 1.00 0.29 C ATOM 191 SG CYS B 14 6.433 2.033 1.852 1.00 0.37 S ATOM 0 H CYS B 14 7.730 4.014 -0.578 1.00 0.20 H new ATOM 0 HA CYS B 14 6.837 4.764 1.987 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.513 2.585 0.804 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.587 2.818 2.539 1.00 0.29 H new ATOM 0 HG CYS B 14 6.367 1.120 0.929 1.00 0.37 H new ATOM 196 N ARG B 15 9.956 5.446 1.263 1.00 0.22 N ATOM 197 CA ARG B 15 11.122 6.197 1.709 1.00 0.28 C ATOM 198 C ARG B 15 10.749 7.654 1.930 1.00 0.26 C ATOM 199 O ARG B 15 11.227 8.301 2.860 1.00 0.32 O ATOM 200 CB ARG B 15 12.254 6.100 0.687 1.00 0.38 C ATOM 201 CG ARG B 15 12.755 4.684 0.458 1.00 1.13 C ATOM 202 CD ARG B 15 13.843 4.641 -0.604 1.00 1.15 C ATOM 203 NE ARG B 15 15.079 5.292 -0.162 1.00 1.70 N ATOM 204 CZ ARG B 15 16.124 5.531 -0.959 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.052 5.266 -2.256 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.235 6.061 -0.461 1.00 2.84 N ATOM 0 H ARG B 15 10.014 5.100 0.305 1.00 0.22 H new ATOM 0 HA ARG B 15 11.468 5.767 2.649 1.00 0.28 H new ATOM 0 HB2 ARG B 15 11.910 6.511 -0.262 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.086 6.720 1.021 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.142 4.278 1.393 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.924 4.048 0.154 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.054 3.603 -0.863 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.483 5.128 -1.510 1.00 1.15 H new ATOM 0 HE ARG B 15 15.146 5.580 0.814 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.195 4.877 -2.650 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.853 5.451 -2.860 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.292 6.287 0.532 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.032 6.243 -1.072 1.00 2.84 H new ATOM 220 N ASP B 16 9.886 8.157 1.063 1.00 0.24 N ATOM 221 CA ASP B 16 9.377 9.518 1.181 1.00 0.31 C ATOM 222 C ASP B 16 8.405 9.655 2.355 1.00 0.35 C ATOM 223 O ASP B 16 8.113 10.762 2.808 1.00 0.50 O ATOM 224 CB ASP B 16 8.701 9.923 -0.132 1.00 0.36 C ATOM 225 CG ASP B 16 8.182 11.344 -0.119 1.00 1.14 C ATOM 226 OD1 ASP B 16 9.005 12.282 -0.134 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.949 11.532 -0.115 1.00 2.12 O ATOM 0 H ASP B 16 9.520 7.641 0.263 1.00 0.24 H new ATOM 0 HA ASP B 16 10.215 10.186 1.378 1.00 0.31 H new ATOM 0 HB2 ASP B 16 9.413 9.810 -0.950 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.874 9.242 -0.333 1.00 0.36 H new ATOM 232 N GLY B 17 7.934 8.526 2.867 1.00 0.30 N ATOM 233 CA GLY B 17 7.011 8.550 3.988 1.00 0.37 C ATOM 234 C GLY B 17 5.575 8.297 3.572 1.00 0.43 C ATOM 235 O GLY B 17 4.642 8.560 4.337 1.00 0.70 O ATOM 0 H GLY B 17 8.173 7.594 2.528 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.312 7.797 4.716 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.075 9.518 4.485 1.00 0.37 H new ATOM 239 N GLY B 18 5.395 7.797 2.355 1.00 0.29 N ATOM 240 CA GLY B 18 4.069 7.480 1.861 1.00 0.44 C ATOM 241 C GLY B 18 3.382 6.406 2.678 1.00 0.35 C ATOM 242 O GLY B 18 4.033 5.497 3.202 1.00 0.47 O ATOM 0 H GLY B 18 6.151 7.604 1.697 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.458 8.383 1.868 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.141 7.152 0.824 1.00 0.44 H new ATOM 246 N GLU B 19 2.066 6.504 2.771 1.00 0.34 N ATOM 247 CA GLU B 19 1.281 5.593 3.592 1.00 0.38 C ATOM 248 C GLU B 19 0.728 4.444 2.758 1.00 0.31 C ATOM 249 O GLU B 19 0.745 4.489 1.528 1.00 0.36 O ATOM 250 CB GLU B 19 0.137 6.353 4.268 1.00 0.56 C ATOM 251 CG GLU B 19 0.603 7.426 5.242 1.00 0.77 C ATOM 252 CD GLU B 19 -0.531 7.998 6.064 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.188 8.952 5.593 1.00 2.31 O ATOM 254 OE2 GLU B 19 -0.782 7.494 7.180 1.00 1.89 O ATOM 0 H GLU B 19 1.514 7.211 2.284 1.00 0.34 H new ATOM 0 HA GLU B 19 1.934 5.172 4.357 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.482 6.817 3.500 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.495 5.642 4.800 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.354 7.004 5.910 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.086 8.230 4.687 1.00 0.77 H new ATOM 261 N LEU B 20 0.249 3.417 3.444 1.00 0.34 N ATOM 262 CA LEU B 20 -0.317 2.242 2.798 1.00 0.30 C ATOM 263 C LEU B 20 -1.821 2.185 3.013 1.00 0.29 C ATOM 264 O LEU B 20 -2.299 2.360 4.131 1.00 0.36 O ATOM 265 CB LEU B 20 0.324 0.973 3.356 1.00 0.34 C ATOM 266 CG LEU B 20 1.684 0.613 2.765 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.385 -0.409 3.644 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.519 0.072 1.350 1.00 0.54 C ATOM 0 H LEU B 20 0.242 3.375 4.463 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.114 2.311 1.729 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.434 1.086 4.435 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.358 0.139 3.190 1.00 0.34 H new ATOM 0 HG LEU B 20 2.296 1.514 2.723 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.354 -0.657 3.211 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.529 0.006 4.641 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.776 -1.310 3.711 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.497 -0.181 0.941 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.893 -0.820 1.372 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.048 0.830 0.723 1.00 0.54 H new ATOM 280 N PHE B 21 -2.559 1.932 1.946 1.00 0.28 N ATOM 281 CA PHE B 21 -4.013 1.880 2.018 1.00 0.32 C ATOM 282 C PHE B 21 -4.494 0.436 1.879 1.00 0.27 C ATOM 283 O PHE B 21 -5.495 0.153 1.218 1.00 0.31 O ATOM 284 CB PHE B 21 -4.608 2.769 0.916 1.00 0.42 C ATOM 285 CG PHE B 21 -3.935 4.113 0.836 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.136 5.061 1.827 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.133 4.444 -0.246 1.00 0.71 C ATOM 288 CE1 PHE B 21 -3.549 6.308 1.741 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.541 5.686 -0.333 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.635 6.566 0.714 1.00 0.95 C ATOM 0 H PHE B 21 -2.176 1.759 1.017 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.347 2.253 2.986 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.516 2.262 -0.045 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.673 2.910 1.102 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -4.759 4.822 2.676 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.970 3.720 -1.030 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -3.793 7.076 2.460 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.003 5.966 -1.227 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.011 7.447 0.745 1.00 0.95 H new ATOM 300 N CYS B 22 -3.752 -0.476 2.498 1.00 0.22 N ATOM 301 CA CYS B 22 -4.042 -1.901 2.396 1.00 0.20 C ATOM 302 C CYS B 22 -3.777 -2.634 3.718 1.00 0.22 C ATOM 303 O CYS B 22 -3.163 -2.079 4.633 1.00 0.28 O ATOM 304 CB CYS B 22 -3.185 -2.497 1.277 1.00 0.25 C ATOM 305 SG CYS B 22 -3.776 -2.123 -0.401 1.00 0.61 S ATOM 0 H CYS B 22 -2.943 -0.252 3.077 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.101 -2.026 2.169 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.165 -2.127 1.381 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.146 -3.579 1.403 1.00 0.25 H new ATOM 310 N CYS B 23 -4.268 -3.877 3.815 1.00 0.22 N ATOM 311 CA CYS B 23 -3.999 -4.740 4.973 1.00 0.28 C ATOM 312 C CYS B 23 -2.547 -5.213 4.936 1.00 0.25 C ATOM 313 O CYS B 23 -1.895 -5.071 3.909 1.00 0.27 O ATOM 314 CB CYS B 23 -4.909 -5.977 4.954 1.00 0.44 C ATOM 315 SG CYS B 23 -6.645 -5.639 4.606 1.00 0.96 S ATOM 0 H CYS B 23 -4.856 -4.309 3.102 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.191 -4.162 5.877 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.533 -6.675 4.206 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -4.838 -6.477 5.920 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.753 -5.088 3.434 1.00 0.96 H new ATOM 320 N ASP B 24 -2.052 -5.785 6.034 1.00 0.29 N ATOM 321 CA ASP B 24 -0.687 -6.332 6.071 1.00 0.36 C ATOM 322 C ASP B 24 -0.422 -7.228 4.866 1.00 0.38 C ATOM 323 O ASP B 24 0.523 -7.003 4.109 1.00 0.40 O ATOM 324 CB ASP B 24 -0.441 -7.132 7.356 1.00 0.45 C ATOM 325 CG ASP B 24 -0.317 -6.258 8.584 1.00 0.92 C ATOM 326 OD1 ASP B 24 -1.356 -5.845 9.135 1.00 1.44 O ATOM 327 OD2 ASP B 24 0.821 -5.972 9.004 1.00 1.15 O ATOM 0 H ASP B 24 -2.569 -5.883 6.908 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.004 -5.483 6.045 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.260 -7.837 7.500 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.470 -7.720 7.242 1.00 0.45 H new ATOM 332 N THR B 25 -1.272 -8.229 4.686 1.00 0.42 N ATOM 333 CA THR B 25 -1.134 -9.161 3.579 1.00 0.46 C ATOM 334 C THR B 25 -1.271 -8.446 2.232 1.00 0.35 C ATOM 335 O THR B 25 -0.425 -8.595 1.350 1.00 0.37 O ATOM 336 CB THR B 25 -2.185 -10.282 3.679 1.00 0.59 C ATOM 337 OG1 THR B 25 -2.092 -10.914 4.963 1.00 0.72 O ATOM 338 CG2 THR B 25 -1.992 -11.321 2.585 1.00 0.64 C ATOM 0 H THR B 25 -2.068 -8.416 5.296 1.00 0.42 H new ATOM 0 HA THR B 25 -0.137 -9.598 3.640 1.00 0.46 H new ATOM 0 HB THR B 25 -3.171 -9.835 3.554 1.00 0.59 H new ATOM 0 HG1 THR B 25 -2.762 -11.626 5.026 1.00 0.72 H new ATOM 0 HG21 THR B 25 -2.750 -12.098 2.684 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.086 -10.844 1.609 1.00 0.64 H new ATOM 0 HG23 THR B 25 -1.001 -11.766 2.677 1.00 0.64 H new ATOM 346 N CYS B 26 -2.321 -7.645 2.096 1.00 0.30 N ATOM 347 CA CYS B 26 -2.610 -6.965 0.839 1.00 0.28 C ATOM 348 C CYS B 26 -1.472 -6.015 0.447 1.00 0.22 C ATOM 349 O CYS B 26 -1.068 -5.964 -0.713 1.00 0.25 O ATOM 350 CB CYS B 26 -3.936 -6.203 0.952 1.00 0.41 C ATOM 351 SG CYS B 26 -5.337 -7.235 1.441 1.00 0.59 S ATOM 0 H CYS B 26 -2.988 -7.450 2.843 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.697 -7.716 0.054 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.820 -5.398 1.678 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.159 -5.737 -0.008 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.874 -6.753 2.522 1.00 0.59 H new ATOM 356 N SER B 27 -0.946 -5.291 1.429 1.00 0.19 N ATOM 357 CA SER B 27 0.136 -4.336 1.202 1.00 0.20 C ATOM 358 C SER B 27 1.425 -5.022 0.773 1.00 0.24 C ATOM 359 O SER B 27 2.251 -4.427 0.092 1.00 0.33 O ATOM 360 CB SER B 27 0.406 -3.530 2.470 1.00 0.24 C ATOM 361 OG SER B 27 -0.686 -2.693 2.799 1.00 1.21 O ATOM 0 H SER B 27 -1.254 -5.348 2.400 1.00 0.19 H new ATOM 0 HA SER B 27 -0.188 -3.677 0.397 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.606 -4.210 3.298 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.301 -2.923 2.332 1.00 0.24 H new ATOM 0 HG SER B 27 -1.247 -3.135 3.470 1.00 1.21 H new ATOM 367 N ARG B 28 1.611 -6.256 1.198 1.00 0.23 N ATOM 368 CA ARG B 28 2.829 -6.980 0.886 1.00 0.29 C ATOM 369 C ARG B 28 2.715 -7.709 -0.449 1.00 0.25 C ATOM 370 O ARG B 28 3.724 -8.113 -1.033 1.00 0.32 O ATOM 371 CB ARG B 28 3.182 -7.923 2.035 1.00 0.41 C ATOM 372 CG ARG B 28 3.595 -7.161 3.287 1.00 1.16 C ATOM 373 CD ARG B 28 3.737 -8.054 4.505 1.00 1.29 C ATOM 374 NE ARG B 28 4.001 -7.262 5.708 1.00 1.92 N ATOM 375 CZ ARG B 28 3.659 -7.631 6.941 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.092 -8.815 7.153 1.00 2.25 N ATOM 377 NH2 ARG B 28 3.891 -6.817 7.964 1.00 3.35 N ATOM 0 H ARG B 28 0.937 -6.778 1.759 1.00 0.23 H new ATOM 0 HA ARG B 28 3.646 -6.267 0.776 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.324 -8.556 2.262 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.993 -8.583 1.727 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.543 -6.655 3.102 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.856 -6.387 3.495 1.00 1.16 H new ATOM 0 HD2 ARG B 28 2.826 -8.637 4.641 1.00 1.29 H new ATOM 0 HD3 ARG B 28 4.549 -8.764 4.347 1.00 1.29 H new ATOM 0 HE ARG B 28 4.479 -6.368 5.594 1.00 1.92 H new ATOM 0 HH11 ARG B 28 2.918 -9.444 6.370 1.00 2.25 H new ATOM 0 HH12 ARG B 28 2.832 -9.094 8.099 1.00 2.25 H new ATOM 0 HH21 ARG B 28 4.331 -5.910 7.805 1.00 3.35 H new ATOM 0 HH22 ARG B 28 3.630 -7.098 8.909 1.00 3.35 H new ATOM 391 N VAL B 29 1.488 -7.899 -0.918 1.00 0.21 N ATOM 392 CA VAL B 29 1.264 -8.485 -2.233 1.00 0.22 C ATOM 393 C VAL B 29 1.142 -7.399 -3.309 1.00 0.20 C ATOM 394 O VAL B 29 1.771 -7.489 -4.365 1.00 0.24 O ATOM 395 CB VAL B 29 0.001 -9.380 -2.249 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.204 -10.007 -3.620 1.00 0.30 C ATOM 397 CG2 VAL B 29 0.098 -10.463 -1.186 1.00 0.30 C ATOM 0 H VAL B 29 0.637 -7.657 -0.410 1.00 0.21 H new ATOM 0 HA VAL B 29 2.131 -9.107 -2.456 1.00 0.22 H new ATOM 0 HB VAL B 29 -0.860 -8.749 -2.027 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.098 -10.631 -3.605 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.323 -9.221 -4.366 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.662 -10.619 -3.873 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -0.799 -11.081 -1.214 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.973 -11.084 -1.378 1.00 0.30 H new ATOM 0 HG23 VAL B 29 0.190 -10.001 -0.203 1.00 0.30 H new ATOM 407 N PHE B 30 0.353 -6.365 -3.033 1.00 0.18 N ATOM 408 CA PHE B 30 0.118 -5.301 -4.010 1.00 0.21 C ATOM 409 C PHE B 30 0.725 -3.989 -3.525 1.00 0.18 C ATOM 410 O PHE B 30 0.090 -2.944 -3.614 1.00 0.21 O ATOM 411 CB PHE B 30 -1.387 -5.091 -4.251 1.00 0.25 C ATOM 412 CG PHE B 30 -2.162 -6.347 -4.548 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.957 -7.053 -5.725 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.110 -6.814 -3.650 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.680 -8.199 -5.995 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.834 -7.961 -3.915 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.617 -8.655 -5.089 1.00 0.53 C ATOM 0 H PHE B 30 -0.134 -6.239 -2.145 1.00 0.18 H new ATOM 0 HA PHE B 30 0.591 -5.605 -4.944 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.818 -4.615 -3.370 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.514 -4.398 -5.083 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.225 -6.703 -6.437 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.285 -6.274 -2.731 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.512 -8.739 -6.915 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.568 -8.314 -3.206 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.179 -9.553 -5.298 1.00 0.53 H new ATOM 427 N HIS B 31 1.957 -4.048 -3.036 1.00 0.18 N ATOM 428 CA HIS B 31 2.595 -2.900 -2.386 1.00 0.19 C ATOM 429 C HIS B 31 2.546 -1.643 -3.247 1.00 0.22 C ATOM 430 O HIS B 31 2.077 -0.604 -2.804 1.00 0.25 O ATOM 431 CB HIS B 31 4.047 -3.247 -2.053 1.00 0.23 C ATOM 432 CG HIS B 31 4.748 -2.253 -1.168 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.417 -2.038 0.150 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.821 -1.458 -1.418 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.281 -1.140 0.653 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.159 -0.757 -0.257 1.00 0.32 N ATOM 0 H HIS B 31 2.542 -4.883 -3.076 1.00 0.18 H new ATOM 0 HA HIS B 31 2.039 -2.686 -1.473 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.070 -4.223 -1.568 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.606 -3.340 -2.984 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.651 -2.482 0.656 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.333 -1.380 -2.366 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.260 -0.778 1.670 1.00 0.31 H new ATOM 444 N GLU B 32 2.964 -1.767 -4.495 1.00 0.27 N ATOM 445 CA GLU B 32 3.099 -0.611 -5.375 1.00 0.34 C ATOM 446 C GLU B 32 1.736 -0.031 -5.718 1.00 0.35 C ATOM 447 O GLU B 32 1.580 1.181 -5.867 1.00 0.41 O ATOM 448 CB GLU B 32 3.830 -1.012 -6.652 1.00 0.42 C ATOM 449 CG GLU B 32 5.260 -1.465 -6.419 1.00 0.77 C ATOM 450 CD GLU B 32 5.850 -2.147 -7.628 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.434 -1.449 -8.485 1.00 1.50 O ATOM 452 OE2 GLU B 32 5.729 -3.386 -7.734 1.00 2.31 O ATOM 0 H GLU B 32 3.217 -2.656 -4.925 1.00 0.27 H new ATOM 0 HA GLU B 32 3.677 0.153 -4.854 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.278 -1.816 -7.139 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.833 -0.166 -7.339 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.873 -0.603 -6.156 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.288 -2.148 -5.570 1.00 0.77 H new ATOM 459 N ASP B 33 0.753 -0.904 -5.840 1.00 0.32 N ATOM 460 CA ASP B 33 -0.604 -0.482 -6.156 1.00 0.36 C ATOM 461 C ASP B 33 -1.287 0.064 -4.911 1.00 0.33 C ATOM 462 O ASP B 33 -2.188 0.892 -4.998 1.00 0.39 O ATOM 463 CB ASP B 33 -1.417 -1.643 -6.740 1.00 0.38 C ATOM 464 CG ASP B 33 -0.890 -2.119 -8.082 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.053 -2.936 -8.102 1.00 1.51 O ATOM 466 OD2 ASP B 33 -1.418 -1.681 -9.124 1.00 1.80 O ATOM 0 H ASP B 33 0.867 -1.911 -5.725 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.550 0.307 -6.906 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.409 -2.475 -6.036 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.455 -1.332 -6.853 1.00 0.38 H new ATOM 471 N CYS B 34 -0.831 -0.386 -3.752 1.00 0.27 N ATOM 472 CA CYS B 34 -1.414 0.023 -2.478 1.00 0.30 C ATOM 473 C CYS B 34 -0.896 1.388 -2.027 1.00 0.44 C ATOM 474 O CYS B 34 -1.256 1.872 -0.954 1.00 0.65 O ATOM 475 CB CYS B 34 -1.135 -1.037 -1.408 1.00 0.33 C ATOM 476 SG CYS B 34 -2.168 -2.531 -1.565 1.00 1.14 S ATOM 0 H CYS B 34 -0.053 -1.040 -3.665 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.491 0.115 -2.619 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.085 -1.325 -1.461 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.296 -0.597 -0.424 1.00 0.33 H new ATOM 481 N HIS B 35 -0.042 2.000 -2.842 1.00 0.39 N ATOM 482 CA HIS B 35 0.410 3.366 -2.591 1.00 0.50 C ATOM 483 C HIS B 35 -0.339 4.351 -3.482 1.00 0.65 C ATOM 484 O HIS B 35 -0.043 5.547 -3.494 1.00 0.78 O ATOM 485 CB HIS B 35 1.922 3.493 -2.811 1.00 0.43 C ATOM 486 CG HIS B 35 2.716 2.869 -1.707 1.00 0.37 C ATOM 487 ND1 HIS B 35 2.917 3.462 -0.478 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.259 1.635 -1.619 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.562 2.584 0.297 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.788 1.451 -0.349 1.00 0.32 N ATOM 0 H HIS B 35 0.351 1.573 -3.681 1.00 0.39 H new ATOM 0 HA HIS B 35 0.195 3.605 -1.549 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.189 3.022 -3.757 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.187 4.547 -2.894 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.626 4.402 -0.209 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.278 0.904 -2.414 1.00 0.33 H new ATOM 0 HE1 HIS B 35 3.860 2.774 1.317 1.00 0.35 H new ATOM 498 N ILE B 36 -1.303 3.834 -4.232 1.00 0.84 N ATOM 499 CA ILE B 36 -2.118 4.648 -5.121 1.00 1.05 C ATOM 500 C ILE B 36 -3.594 4.501 -4.744 1.00 1.43 C ATOM 501 O ILE B 36 -4.058 3.386 -4.508 1.00 1.74 O ATOM 502 CB ILE B 36 -1.925 4.219 -6.596 1.00 1.38 C ATOM 503 CG1 ILE B 36 -0.435 4.168 -6.947 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.658 5.166 -7.537 1.00 1.85 C ATOM 505 CD1 ILE B 36 -0.156 3.700 -8.360 1.00 1.59 C ATOM 0 H ILE B 36 -1.541 2.842 -4.241 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.806 5.687 -5.015 1.00 1.05 H new ATOM 0 HB ILE B 36 -2.348 3.222 -6.718 1.00 1.38 H new ATOM 0 HG12 ILE B 36 -0.005 5.160 -6.811 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.071 3.503 -6.247 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -2.507 4.844 -8.567 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.723 5.156 -7.306 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -2.269 6.176 -7.412 1.00 1.85 H new ATOM 0 HD11 ILE B 36 0.920 3.690 -8.534 1.00 1.59 H new ATOM 0 HD12 ILE B 36 -0.555 2.695 -8.496 1.00 1.59 H new ATOM 0 HD13 ILE B 36 -0.632 4.378 -9.068 1.00 1.59 H new ATOM 517 N PRO B 37 -4.359 5.604 -4.678 1.00 1.52 N ATOM 518 CA PRO B 37 -3.872 6.962 -4.958 1.00 1.26 C ATOM 519 C PRO B 37 -2.989 7.502 -3.835 1.00 1.31 C ATOM 520 O PRO B 37 -3.271 7.287 -2.657 1.00 1.67 O ATOM 521 CB PRO B 37 -5.162 7.799 -5.069 1.00 1.57 C ATOM 522 CG PRO B 37 -6.287 6.813 -5.069 1.00 1.96 C ATOM 523 CD PRO B 37 -5.780 5.612 -4.326 1.00 2.02 C ATOM 0 HA PRO B 37 -3.253 6.991 -5.854 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -5.251 8.494 -4.234 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -5.164 8.395 -5.981 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -7.170 7.228 -4.584 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.576 6.550 -6.087 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.932 5.705 -3.251 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -6.282 4.697 -4.641 1.00 2.02 H new ATOM 531 N PRO B 38 -1.913 8.223 -4.202 1.00 1.27 N ATOM 532 CA PRO B 38 -0.923 8.741 -3.243 1.00 1.71 C ATOM 533 C PRO B 38 -1.538 9.655 -2.186 1.00 1.99 C ATOM 534 O PRO B 38 -2.621 10.218 -2.381 1.00 1.85 O ATOM 535 CB PRO B 38 0.062 9.531 -4.114 1.00 1.88 C ATOM 536 CG PRO B 38 -0.645 9.761 -5.409 1.00 1.65 C ATOM 537 CD PRO B 38 -1.580 8.595 -5.586 1.00 1.19 C ATOM 0 HA PRO B 38 -0.461 7.929 -2.681 1.00 1.71 H new ATOM 0 HB2 PRO B 38 0.333 10.475 -3.642 1.00 1.88 H new ATOM 0 HB3 PRO B 38 0.986 8.973 -4.265 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -1.195 10.702 -5.391 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.064 9.821 -6.235 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -2.468 8.873 -6.154 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.104 7.773 -6.121 1.00 1.19 H new ATOM 545 N VAL B 39 -0.827 9.796 -1.069 1.00 2.53 N ATOM 546 CA VAL B 39 -1.278 10.615 0.051 1.00 2.92 C ATOM 547 C VAL B 39 -1.493 12.059 -0.388 1.00 2.94 C ATOM 548 O VAL B 39 -0.564 12.720 -0.857 1.00 3.39 O ATOM 549 CB VAL B 39 -0.266 10.578 1.219 1.00 3.68 C ATOM 550 CG1 VAL B 39 -0.690 11.512 2.342 1.00 4.52 C ATOM 551 CG2 VAL B 39 -0.103 9.160 1.746 1.00 3.96 C ATOM 0 H VAL B 39 0.076 9.346 -0.916 1.00 2.53 H new ATOM 0 HA VAL B 39 -2.224 10.199 0.396 1.00 2.92 H new ATOM 0 HB VAL B 39 0.695 10.920 0.836 1.00 3.68 H new ATOM 0 HG11 VAL B 39 0.040 11.465 3.150 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -0.748 12.533 1.964 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -1.667 11.209 2.718 1.00 4.52 H new ATOM 0 HG21 VAL B 39 0.614 9.157 2.567 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -1.065 8.791 2.102 1.00 3.96 H new ATOM 0 HG23 VAL B 39 0.259 8.514 0.946 1.00 3.96 H new ATOM 561 N GLU B 40 -2.719 12.535 -0.226 1.00 2.65 N ATOM 562 CA GLU B 40 -3.098 13.863 -0.667 1.00 2.74 C ATOM 563 C GLU B 40 -4.290 14.353 0.144 1.00 3.10 C ATOM 564 O GLU B 40 -4.164 15.251 0.979 1.00 3.45 O ATOM 565 CB GLU B 40 -3.446 13.843 -2.160 1.00 2.44 C ATOM 566 CG GLU B 40 -3.731 15.218 -2.738 1.00 2.64 C ATOM 567 CD GLU B 40 -2.542 16.147 -2.623 1.00 2.87 C ATOM 568 OE1 GLU B 40 -1.551 15.946 -3.354 1.00 2.98 O ATOM 569 OE2 GLU B 40 -2.605 17.096 -1.817 1.00 3.47 O ATOM 0 H GLU B 40 -3.475 12.010 0.214 1.00 2.65 H new ATOM 0 HA GLU B 40 -2.260 14.543 -0.514 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -2.621 13.391 -2.710 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -4.318 13.207 -2.313 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -4.011 15.118 -3.787 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -4.584 15.657 -2.221 1.00 2.64 H new ATOM 576 N ALA B 41 -5.442 13.743 -0.100 1.00 3.25 N ATOM 577 CA ALA B 41 -6.661 14.075 0.616 1.00 3.66 C ATOM 578 C ALA B 41 -7.643 12.919 0.521 1.00 3.50 C ATOM 579 O ALA B 41 -7.665 12.211 -0.489 1.00 3.77 O ATOM 580 CB ALA B 41 -7.280 15.344 0.050 1.00 4.09 C ATOM 0 H ALA B 41 -5.555 13.007 -0.797 1.00 3.25 H new ATOM 0 HA ALA B 41 -6.420 14.250 1.664 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -8.193 15.579 0.597 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -6.574 16.169 0.150 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -7.517 15.195 -1.003 1.00 4.09 H new ATOM 586 N GLU B 42 -8.432 12.717 1.574 1.00 3.29 N ATOM 587 CA GLU B 42 -9.471 11.684 1.593 1.00 3.23 C ATOM 588 C GLU B 42 -8.889 10.277 1.462 1.00 2.80 C ATOM 589 O GLU B 42 -9.593 9.335 1.096 1.00 3.07 O ATOM 590 CB GLU B 42 -10.486 11.943 0.479 1.00 3.77 C ATOM 591 CG GLU B 42 -11.282 13.219 0.678 1.00 4.31 C ATOM 592 CD GLU B 42 -12.250 13.120 1.837 1.00 4.93 C ATOM 593 OE1 GLU B 42 -11.816 13.303 2.993 1.00 5.32 O ATOM 594 OE2 GLU B 42 -13.452 12.870 1.605 1.00 5.23 O ATOM 0 H GLU B 42 -8.372 13.260 2.435 1.00 3.29 H new ATOM 0 HA GLU B 42 -9.970 11.738 2.561 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -9.962 11.995 -0.476 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -11.174 11.099 0.420 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -10.596 14.049 0.851 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -11.834 13.446 -0.234 1.00 4.31 H new ATOM 601 N ARG B 43 -7.608 10.136 1.763 1.00 2.49 N ATOM 602 CA ARG B 43 -6.959 8.837 1.703 1.00 2.34 C ATOM 603 C ARG B 43 -7.124 8.123 3.037 1.00 2.04 C ATOM 604 O ARG B 43 -7.072 8.755 4.097 1.00 2.30 O ATOM 605 CB ARG B 43 -5.473 8.984 1.376 1.00 2.80 C ATOM 606 CG ARG B 43 -5.173 9.824 0.143 1.00 3.35 C ATOM 607 CD ARG B 43 -5.829 9.273 -1.110 1.00 4.31 C ATOM 608 NE ARG B 43 -5.379 9.992 -2.301 1.00 4.98 N ATOM 609 CZ ARG B 43 -6.190 10.515 -3.222 1.00 5.90 C ATOM 610 NH1 ARG B 43 -7.510 10.392 -3.112 1.00 6.19 N ATOM 611 NH2 ARG B 43 -5.676 11.158 -4.262 1.00 6.74 N ATOM 0 H ARG B 43 -6.999 10.902 2.050 1.00 2.49 H new ATOM 0 HA ARG B 43 -7.428 8.252 0.912 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -4.969 9.429 2.234 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -5.046 7.991 1.235 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -5.517 10.845 0.310 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.094 9.872 -0.007 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -5.594 8.213 -1.211 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -6.913 9.352 -1.022 1.00 4.31 H new ATOM 0 HE ARG B 43 -4.374 10.101 -2.437 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -7.911 9.894 -2.318 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -8.121 10.796 -3.822 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -4.665 11.251 -4.355 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -6.292 11.560 -4.969 1.00 6.74 H new ATOM 625 N THR B 44 -7.334 6.821 2.990 1.00 1.74 N ATOM 626 CA THR B 44 -7.571 6.050 4.198 1.00 1.49 C ATOM 627 C THR B 44 -6.510 4.966 4.390 1.00 1.26 C ATOM 628 O THR B 44 -6.659 3.853 3.896 1.00 1.13 O ATOM 629 CB THR B 44 -8.968 5.400 4.155 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.117 4.636 2.949 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.060 6.458 4.222 1.00 1.71 C ATOM 0 H THR B 44 -7.346 6.274 2.129 1.00 1.74 H new ATOM 0 HA THR B 44 -7.515 6.739 5.041 1.00 1.49 H new ATOM 0 HB THR B 44 -9.064 4.742 5.019 1.00 1.47 H new ATOM 0 HG1 THR B 44 -8.354 4.030 2.849 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.037 5.975 4.190 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.964 7.022 5.150 1.00 1.71 H new ATOM 0 HG23 THR B 44 -9.962 7.136 3.374 1.00 1.71 H new ATOM 639 N PRO B 45 -5.418 5.278 5.110 1.00 1.32 N ATOM 640 CA PRO B 45 -4.332 4.319 5.363 1.00 1.21 C ATOM 641 C PRO B 45 -4.759 3.198 6.307 1.00 1.05 C ATOM 642 O PRO B 45 -4.148 2.128 6.347 1.00 1.03 O ATOM 643 CB PRO B 45 -3.227 5.171 6.009 1.00 1.51 C ATOM 644 CG PRO B 45 -3.638 6.591 5.786 1.00 1.74 C ATOM 645 CD PRO B 45 -5.137 6.584 5.714 1.00 1.61 C ATOM 0 HA PRO B 45 -4.015 3.820 4.447 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.133 4.952 7.073 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.257 4.967 5.555 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.290 7.230 6.598 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.205 6.982 4.865 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.591 6.682 6.700 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.518 7.404 5.105 1.00 1.61 H new ATOM 653 N TRP B 46 -5.820 3.448 7.060 1.00 1.03 N ATOM 654 CA TRP B 46 -6.353 2.459 7.989 1.00 1.02 C ATOM 655 C TRP B 46 -7.493 1.677 7.347 1.00 0.92 C ATOM 656 O TRP B 46 -8.279 1.025 8.036 1.00 1.16 O ATOM 657 CB TRP B 46 -6.840 3.145 9.274 1.00 1.17 C ATOM 658 CG TRP B 46 -7.784 4.285 9.021 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.139 4.210 8.858 1.00 1.50 C ATOM 660 CD2 TRP B 46 -7.442 5.672 8.900 1.00 1.48 C ATOM 661 NE1 TRP B 46 -9.656 5.462 8.636 1.00 1.88 N ATOM 662 CE2 TRP B 46 -8.636 6.375 8.660 1.00 1.82 C ATOM 663 CE3 TRP B 46 -6.243 6.387 8.970 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -8.666 7.756 8.489 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -6.274 7.759 8.802 1.00 1.96 C ATOM 666 CH2 TRP B 46 -7.477 8.429 8.564 1.00 2.19 C ATOM 0 H TRP B 46 -6.331 4.330 7.046 1.00 1.03 H new ATOM 0 HA TRP B 46 -5.555 1.761 8.242 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -7.334 2.407 9.906 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -5.978 3.514 9.829 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -9.718 3.299 8.898 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -10.641 5.677 8.479 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -5.309 5.877 9.152 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -9.594 8.277 8.304 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -5.354 8.322 8.856 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -7.468 9.501 8.436 1.00 2.19 H new ATOM 677 N ASN B 47 -7.582 1.744 6.028 1.00 0.78 N ATOM 678 CA ASN B 47 -8.639 1.065 5.297 1.00 0.85 C ATOM 679 C ASN B 47 -8.089 0.523 3.984 1.00 0.71 C ATOM 680 O ASN B 47 -7.278 1.174 3.334 1.00 0.73 O ATOM 681 CB ASN B 47 -9.811 2.017 5.032 1.00 1.10 C ATOM 682 CG ASN B 47 -10.992 1.318 4.378 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.103 1.288 3.154 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.880 0.750 5.182 1.00 2.31 N ATOM 0 H ASN B 47 -6.931 2.265 5.440 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.006 0.235 5.900 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.133 2.463 5.973 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.475 2.832 4.391 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.688 0.268 4.789 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -11.755 0.795 6.193 1.00 2.31 H new ATOM 691 N CYS B 48 -8.520 -0.668 3.610 1.00 0.60 N ATOM 692 CA CYS B 48 -7.999 -1.329 2.425 1.00 0.48 C ATOM 693 C CYS B 48 -8.925 -1.108 1.236 1.00 0.49 C ATOM 694 O CYS B 48 -10.104 -1.452 1.281 1.00 0.54 O ATOM 695 CB CYS B 48 -7.859 -2.817 2.727 1.00 0.43 C ATOM 696 SG CYS B 48 -7.046 -3.830 1.465 1.00 0.35 S ATOM 0 H CYS B 48 -9.232 -1.200 4.111 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.026 -0.911 2.166 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.304 -2.924 3.659 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.855 -3.224 2.900 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.592 -5.009 1.437 1.00 0.35 H new ATOM 701 N ILE B 49 -8.377 -0.543 0.171 1.00 0.48 N ATOM 702 CA ILE B 49 -9.153 -0.263 -1.033 1.00 0.53 C ATOM 703 C ILE B 49 -9.413 -1.527 -1.852 1.00 0.46 C ATOM 704 O ILE B 49 -10.428 -1.624 -2.540 1.00 0.51 O ATOM 705 CB ILE B 49 -8.475 0.806 -1.925 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.969 0.549 -2.041 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.740 2.204 -1.378 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.260 1.486 -2.998 1.00 0.68 C ATOM 0 H ILE B 49 -7.396 -0.268 0.114 1.00 0.48 H new ATOM 0 HA ILE B 49 -10.110 0.130 -0.690 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.907 0.737 -2.924 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.517 0.643 -1.054 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.809 -0.478 -2.368 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.256 2.943 -2.017 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.814 2.389 -1.358 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.340 2.281 -0.367 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.198 1.242 -3.026 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.684 1.376 -3.996 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.387 2.515 -2.661 1.00 0.68 H new ATOM 720 N PHE B 50 -8.528 -2.515 -1.740 1.00 0.40 N ATOM 721 CA PHE B 50 -8.672 -3.748 -2.513 1.00 0.44 C ATOM 722 C PHE B 50 -9.724 -4.645 -1.872 1.00 0.49 C ATOM 723 O PHE B 50 -10.565 -5.227 -2.556 1.00 0.65 O ATOM 724 CB PHE B 50 -7.330 -4.477 -2.652 1.00 0.48 C ATOM 725 CG PHE B 50 -6.402 -3.813 -3.628 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.596 -2.759 -3.234 1.00 0.55 C ATOM 727 CD2 PHE B 50 -6.348 -4.237 -4.945 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.752 -2.141 -4.135 1.00 0.69 C ATOM 729 CE2 PHE B 50 -5.508 -3.622 -5.851 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.708 -2.573 -5.445 1.00 0.67 C ATOM 0 H PHE B 50 -7.712 -2.488 -1.129 1.00 0.40 H new ATOM 0 HA PHE B 50 -9.004 -3.489 -3.519 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.847 -4.527 -1.676 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -7.511 -5.503 -2.971 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.628 -2.416 -2.210 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -6.971 -5.059 -5.267 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -4.127 -1.320 -3.815 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -5.477 -3.961 -6.876 1.00 0.59 H new ATOM 0 HZ PHE B 50 -4.049 -2.091 -6.151 1.00 0.67 H new ATOM 740 N CYS B 51 -9.680 -4.732 -0.546 1.00 0.43 N ATOM 741 CA CYS B 51 -10.716 -5.417 0.228 1.00 0.54 C ATOM 742 C CYS B 51 -12.056 -4.697 0.090 1.00 0.72 C ATOM 743 O CYS B 51 -13.113 -5.265 0.369 1.00 0.99 O ATOM 744 CB CYS B 51 -10.325 -5.558 1.704 1.00 0.44 C ATOM 745 SG CYS B 51 -9.115 -6.870 2.024 1.00 0.48 S ATOM 0 H CYS B 51 -8.932 -4.333 0.021 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.818 -6.423 -0.179 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.918 -4.609 2.054 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.223 -5.755 2.290 1.00 0.44 H new ATOM 0 HG CYS B 51 -8.256 -6.461 2.910 1.00 0.48 H new ATOM 750 N ARG B 52 -12.006 -3.442 -0.349 1.00 0.70 N ATOM 751 CA ARG B 52 -13.212 -2.641 -0.477 1.00 0.95 C ATOM 752 C ARG B 52 -13.746 -2.783 -1.900 1.00 1.06 C ATOM 753 O ARG B 52 -14.908 -2.492 -2.184 1.00 1.24 O ATOM 754 CB ARG B 52 -12.939 -1.160 -0.175 1.00 1.08 C ATOM 755 CG ARG B 52 -14.193 -0.298 -0.188 1.00 1.39 C ATOM 756 CD ARG B 52 -13.875 1.177 -0.378 1.00 1.65 C ATOM 757 NE ARG B 52 -13.055 1.726 0.700 1.00 2.26 N ATOM 758 CZ ARG B 52 -12.949 3.030 0.957 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.656 3.911 0.258 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.148 3.449 1.926 1.00 4.00 N ATOM 0 H ARG B 52 -11.147 -2.963 -0.620 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.946 -2.998 0.245 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.461 -1.078 0.801 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -12.233 -0.772 -0.909 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -14.853 -0.632 -0.989 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -14.734 -0.433 0.748 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -13.356 1.312 -1.327 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.807 1.739 -0.441 1.00 1.65 H new ATOM 0 HE ARG B 52 -12.535 1.075 1.289 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -14.284 3.591 -0.479 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -13.571 4.907 0.459 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -11.614 2.774 2.474 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.066 4.446 2.124 1.00 4.00 H new ATOM 774 N MET B 53 -12.864 -3.277 -2.778 1.00 1.05 N ATOM 775 CA MET B 53 -13.137 -3.435 -4.213 1.00 1.25 C ATOM 776 C MET B 53 -13.633 -2.139 -4.843 1.00 1.89 C ATOM 777 O MET B 53 -14.357 -2.151 -5.840 1.00 2.26 O ATOM 778 CB MET B 53 -14.145 -4.562 -4.444 1.00 1.60 C ATOM 779 CG MET B 53 -13.614 -5.930 -4.055 1.00 2.25 C ATOM 780 SD MET B 53 -14.822 -7.243 -4.304 1.00 3.15 S ATOM 781 CE MET B 53 -13.861 -8.670 -3.806 1.00 3.89 C ATOM 0 H MET B 53 -11.929 -3.582 -2.509 1.00 1.05 H new ATOM 0 HA MET B 53 -12.196 -3.695 -4.698 1.00 1.25 H new ATOM 0 HB2 MET B 53 -15.049 -4.355 -3.872 1.00 1.60 H new ATOM 0 HB3 MET B 53 -14.430 -4.576 -5.496 1.00 1.60 H new ATOM 0 HG2 MET B 53 -12.721 -6.148 -4.640 1.00 2.25 H new ATOM 0 HG3 MET B 53 -13.312 -5.914 -3.008 1.00 2.25 H new ATOM 0 HE1 MET B 53 -14.469 -9.570 -3.902 1.00 3.89 H new ATOM 0 HE2 MET B 53 -12.981 -8.757 -4.444 1.00 3.89 H new ATOM 0 HE3 MET B 53 -13.547 -8.553 -2.769 1.00 3.89 H new