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 23 CYS SG : rot -127:sc= 0.823 USER MOD Set 1.2: B 26 CYS SG : rot 80:sc= 0.619 USER MOD Set 1.3: B 48 CYS SG : rot 158:sc= 0.871 USER MOD Set 1.4: B 51 CYS SG : rot 25:sc= 0.641 USER MOD Set 2.1: B 44 THR OG1 : rot 40:sc= -0.475 USER MOD Set 2.2: B 47 ASN : amide:sc= -0.467 K(o=-0.94,f=-3.4!) USER MOD Set 3.1: B 11 CYS SG : rot -133:sc= -0.461 USER MOD Set 3.2: B 14 CYS SG : rot 131:sc= 0.429 USER MOD Set 3.3: B 31 HIS : no HE2:sc= -1.87! C(o=-5.7!,f=-7.4!) USER MOD Set 3.4: B 35 HIS : no HE2:sc= -3.85! C(o=-5.7!,f=-9.2!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 77:sc= 0.135 USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.559 -3.106 -0.682 1.00 1.35 N ATOM 100 CA LEU B 8 10.149 -1.718 -0.796 1.00 1.05 C ATOM 101 C LEU B 8 11.350 -0.822 -1.048 1.00 0.94 C ATOM 102 O LEU B 8 11.330 0.372 -0.744 1.00 1.20 O ATOM 103 CB LEU B 8 9.396 -1.282 0.466 1.00 1.07 C ATOM 104 CG LEU B 8 9.908 -1.871 1.787 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.224 -1.235 2.211 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.859 -1.704 2.873 1.00 1.43 C ATOM 0 HA LEU B 8 9.476 -1.623 -1.648 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.439 -0.195 0.534 1.00 1.07 H new ATOM 0 HB3 LEU B 8 8.346 -1.553 0.352 1.00 1.07 H new ATOM 0 HG LEU B 8 10.094 -2.934 1.633 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.556 -1.677 3.150 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.977 -1.409 1.442 1.00 1.32 H new ATOM 0 HD13 LEU B 8 11.083 -0.162 2.344 1.00 1.32 H new ATOM 0 HD21 LEU B 8 9.232 -2.125 3.807 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.645 -0.644 3.013 1.00 1.43 H new ATOM 0 HD23 LEU B 8 7.946 -2.223 2.580 1.00 1.43 H new ATOM 118 N ASP B 9 12.386 -1.403 -1.630 1.00 0.94 N ATOM 119 CA ASP B 9 13.620 -0.673 -1.892 1.00 1.23 C ATOM 120 C ASP B 9 13.462 0.144 -3.162 1.00 1.14 C ATOM 121 O ASP B 9 14.043 1.219 -3.311 1.00 1.47 O ATOM 122 CB ASP B 9 14.800 -1.635 -2.020 1.00 1.62 C ATOM 123 CG ASP B 9 16.140 -0.932 -1.908 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.564 -0.302 -2.902 1.00 2.61 O ATOM 125 OD2 ASP B 9 16.774 -0.998 -0.837 1.00 2.46 O ATOM 0 H ASP B 9 12.399 -2.378 -1.931 1.00 0.94 H new ATOM 0 HA ASP B 9 13.821 -0.004 -1.056 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.728 -2.398 -1.245 1.00 1.62 H new ATOM 0 HB3 ASP B 9 14.743 -2.149 -2.979 1.00 1.62 H new ATOM 130 N GLU B 10 12.646 -0.373 -4.067 1.00 0.84 N ATOM 131 CA GLU B 10 12.319 0.320 -5.300 1.00 0.80 C ATOM 132 C GLU B 10 11.032 1.117 -5.123 1.00 0.65 C ATOM 133 O GLU B 10 10.446 1.609 -6.088 1.00 0.75 O ATOM 134 CB GLU B 10 12.192 -0.665 -6.474 1.00 0.91 C ATOM 135 CG GLU B 10 11.105 -1.721 -6.314 1.00 1.39 C ATOM 136 CD GLU B 10 11.429 -2.751 -5.253 1.00 2.01 C ATOM 137 OE1 GLU B 10 12.106 -3.749 -5.571 1.00 2.28 O ATOM 138 OE2 GLU B 10 11.014 -2.561 -4.092 1.00 2.67 O ATOM 0 H GLU B 10 12.194 -1.282 -3.967 1.00 0.84 H new ATOM 0 HA GLU B 10 13.131 1.008 -5.534 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.996 -0.098 -7.384 1.00 0.91 H new ATOM 0 HB3 GLU B 10 13.149 -1.168 -6.612 1.00 0.91 H new ATOM 0 HG2 GLU B 10 10.165 -1.231 -6.061 1.00 1.39 H new ATOM 0 HG3 GLU B 10 10.954 -2.226 -7.268 1.00 1.39 H new ATOM 145 N CYS B 11 10.602 1.238 -3.875 1.00 0.50 N ATOM 146 CA CYS B 11 9.424 2.012 -3.545 1.00 0.37 C ATOM 147 C CYS B 11 9.858 3.340 -2.939 1.00 0.30 C ATOM 148 O CYS B 11 10.058 3.452 -1.727 1.00 0.30 O ATOM 149 CB CYS B 11 8.546 1.229 -2.566 1.00 0.34 C ATOM 150 SG CYS B 11 6.948 1.995 -2.190 1.00 0.26 S ATOM 0 H CYS B 11 11.058 0.805 -3.072 1.00 0.50 H new ATOM 0 HA CYS B 11 8.840 2.206 -4.445 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.368 0.235 -2.976 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.096 1.096 -1.635 1.00 0.34 H new ATOM 0 HG CYS B 11 6.751 1.979 -0.905 1.00 0.26 H new ATOM 155 N GLU B 12 9.997 4.344 -3.790 1.00 0.31 N ATOM 156 CA GLU B 12 10.483 5.648 -3.366 1.00 0.32 C ATOM 157 C GLU B 12 9.502 6.316 -2.421 1.00 0.24 C ATOM 158 O GLU B 12 9.897 7.058 -1.520 1.00 0.27 O ATOM 159 CB GLU B 12 10.745 6.543 -4.575 1.00 0.45 C ATOM 160 CG GLU B 12 11.895 6.069 -5.446 1.00 1.12 C ATOM 161 CD GLU B 12 13.212 6.049 -4.702 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.531 5.016 -4.075 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.937 7.062 -4.737 1.00 2.04 O ATOM 0 H GLU B 12 9.779 4.280 -4.784 1.00 0.31 H new ATOM 0 HA GLU B 12 11.421 5.497 -2.832 1.00 0.32 H new ATOM 0 HB2 GLU B 12 9.840 6.596 -5.180 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.956 7.555 -4.228 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.676 5.068 -5.819 1.00 1.12 H new ATOM 0 HG3 GLU B 12 11.982 6.721 -6.315 1.00 1.12 H new ATOM 170 N VAL B 13 8.226 6.032 -2.613 1.00 0.23 N ATOM 171 CA VAL B 13 7.186 6.629 -1.802 1.00 0.22 C ATOM 172 C VAL B 13 7.235 6.098 -0.367 1.00 0.19 C ATOM 173 O VAL B 13 6.861 6.797 0.570 1.00 0.22 O ATOM 174 CB VAL B 13 5.791 6.407 -2.430 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.466 4.932 -2.546 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.718 7.126 -1.638 1.00 0.81 C ATOM 0 H VAL B 13 7.887 5.388 -3.328 1.00 0.23 H new ATOM 0 HA VAL B 13 7.367 7.703 -1.767 1.00 0.22 H new ATOM 0 HB VAL B 13 5.815 6.827 -3.436 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.478 4.811 -2.991 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.210 4.444 -3.175 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.475 4.478 -1.555 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.747 6.953 -2.101 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.705 6.747 -0.616 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.929 8.195 -1.626 1.00 0.81 H new ATOM 186 N CYS B 14 7.737 4.879 -0.187 1.00 0.20 N ATOM 187 CA CYS B 14 7.914 4.335 1.156 1.00 0.22 C ATOM 188 C CYS B 14 8.986 5.117 1.893 1.00 0.22 C ATOM 189 O CYS B 14 8.866 5.403 3.081 1.00 0.28 O ATOM 190 CB CYS B 14 8.300 2.858 1.114 1.00 0.29 C ATOM 191 SG CYS B 14 6.954 1.736 1.543 1.00 0.37 S ATOM 0 H CYS B 14 8.025 4.257 -0.942 1.00 0.20 H new ATOM 0 HA CYS B 14 6.963 4.425 1.681 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.657 2.615 0.113 1.00 0.29 H new ATOM 0 HB3 CYS B 14 9.131 2.691 1.799 1.00 0.29 H new ATOM 0 HG CYS B 14 6.864 0.802 0.643 1.00 0.37 H new ATOM 196 N ARG B 15 10.018 5.481 1.153 1.00 0.22 N ATOM 197 CA ARG B 15 11.139 6.226 1.703 1.00 0.28 C ATOM 198 C ARG B 15 10.708 7.649 2.032 1.00 0.26 C ATOM 199 O ARG B 15 11.231 8.281 2.952 1.00 0.32 O ATOM 200 CB ARG B 15 12.288 6.227 0.700 1.00 0.38 C ATOM 201 CG ARG B 15 12.684 4.828 0.260 1.00 1.13 C ATOM 202 CD ARG B 15 13.652 4.854 -0.908 1.00 1.15 C ATOM 203 NE ARG B 15 14.955 5.388 -0.530 1.00 1.70 N ATOM 204 CZ ARG B 15 15.960 5.574 -1.382 1.00 1.95 C ATOM 205 NH1 ARG B 15 15.793 5.343 -2.678 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.128 6.015 -0.942 1.00 2.84 N ATOM 0 H ARG B 15 10.104 5.270 0.159 1.00 0.22 H new ATOM 0 HA ARG B 15 11.477 5.751 2.624 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.001 6.811 -0.175 1.00 0.38 H new ATOM 0 HB3 ARG B 15 13.152 6.722 1.144 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.140 4.300 1.097 1.00 1.13 H new ATOM 0 HG3 ARG B 15 11.791 4.270 -0.021 1.00 1.13 H new ATOM 0 HD2 ARG B 15 13.774 3.844 -1.299 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.233 5.459 -1.712 1.00 1.15 H new ATOM 0 HE ARG B 15 15.105 5.634 0.448 1.00 1.70 H new ATOM 0 HH11 ARG B 15 14.890 5.021 -3.026 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.568 5.488 -3.326 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.258 6.212 0.050 1.00 2.84 H new ATOM 0 HH22 ARG B 15 17.898 6.157 -1.595 1.00 2.84 H new ATOM 220 N ASP B 16 9.745 8.140 1.264 1.00 0.24 N ATOM 221 CA ASP B 16 9.150 9.453 1.497 1.00 0.31 C ATOM 222 C ASP B 16 8.284 9.452 2.758 1.00 0.35 C ATOM 223 O ASP B 16 7.954 10.506 3.301 1.00 0.50 O ATOM 224 CB ASP B 16 8.309 9.861 0.279 1.00 0.36 C ATOM 225 CG ASP B 16 7.540 11.153 0.483 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.162 12.235 0.458 1.00 1.16 O ATOM 227 OD2 ASP B 16 6.309 11.093 0.685 1.00 2.12 O ATOM 0 H ASP B 16 9.354 7.643 0.464 1.00 0.24 H new ATOM 0 HA ASP B 16 9.954 10.175 1.643 1.00 0.31 H new ATOM 0 HB2 ASP B 16 8.964 9.969 -0.586 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.606 9.061 0.048 1.00 0.36 H new ATOM 232 N GLY B 17 7.959 8.263 3.242 1.00 0.30 N ATOM 233 CA GLY B 17 7.073 8.143 4.384 1.00 0.37 C ATOM 234 C GLY B 17 5.625 8.014 3.963 1.00 0.43 C ATOM 235 O GLY B 17 4.713 8.363 4.718 1.00 0.70 O ATOM 0 H GLY B 17 8.293 7.376 2.864 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.358 7.273 4.975 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.188 9.016 5.026 1.00 0.37 H new ATOM 239 N GLY B 18 5.421 7.514 2.750 1.00 0.29 N ATOM 240 CA GLY B 18 4.086 7.354 2.212 1.00 0.44 C ATOM 241 C GLY B 18 3.238 6.386 3.002 1.00 0.35 C ATOM 242 O GLY B 18 3.744 5.413 3.571 1.00 0.47 O ATOM 0 H GLY B 18 6.168 7.214 2.124 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.592 8.325 2.189 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.156 7.008 1.181 1.00 0.44 H new ATOM 246 N GLU B 19 1.945 6.648 3.022 1.00 0.34 N ATOM 247 CA GLU B 19 1.007 5.836 3.769 1.00 0.38 C ATOM 248 C GLU B 19 0.401 4.760 2.883 1.00 0.31 C ATOM 249 O GLU B 19 0.024 5.016 1.739 1.00 0.36 O ATOM 250 CB GLU B 19 -0.094 6.718 4.358 1.00 0.56 C ATOM 251 CG GLU B 19 0.433 7.781 5.307 1.00 0.77 C ATOM 252 CD GLU B 19 -0.665 8.591 5.961 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.222 9.489 5.296 1.00 2.31 O ATOM 254 OE2 GLU B 19 -0.988 8.324 7.137 1.00 1.89 O ATOM 0 H GLU B 19 1.517 7.428 2.522 1.00 0.34 H new ATOM 0 HA GLU B 19 1.544 5.347 4.582 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.636 7.202 3.546 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.809 6.089 4.888 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.034 7.303 6.081 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.094 8.452 4.760 1.00 0.77 H new ATOM 261 N LEU B 20 0.320 3.556 3.417 1.00 0.34 N ATOM 262 CA LEU B 20 -0.269 2.438 2.703 1.00 0.30 C ATOM 263 C LEU B 20 -1.782 2.451 2.864 1.00 0.29 C ATOM 264 O LEU B 20 -2.294 2.681 3.959 1.00 0.36 O ATOM 265 CB LEU B 20 0.306 1.118 3.222 1.00 0.34 C ATOM 266 CG LEU B 20 1.655 0.710 2.625 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.318 -0.354 3.481 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.473 0.192 1.206 1.00 0.54 C ATOM 0 H LEU B 20 0.658 3.326 4.351 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.028 2.533 1.644 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.413 1.189 4.304 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.415 0.325 3.024 1.00 0.34 H new ATOM 0 HG LEU B 20 2.297 1.591 2.601 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.276 -0.631 3.040 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.480 0.036 4.486 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.675 -1.232 3.533 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.442 -0.094 0.796 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.813 -0.676 1.217 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.033 0.974 0.587 1.00 0.54 H new ATOM 280 N PHE B 21 -2.496 2.214 1.776 1.00 0.28 N ATOM 281 CA PHE B 21 -3.953 2.217 1.811 1.00 0.32 C ATOM 282 C PHE B 21 -4.472 0.787 1.705 1.00 0.27 C ATOM 283 O PHE B 21 -5.524 0.514 1.125 1.00 0.31 O ATOM 284 CB PHE B 21 -4.496 3.098 0.677 1.00 0.42 C ATOM 285 CG PHE B 21 -3.806 4.436 0.609 1.00 0.57 C ATOM 286 CD1 PHE B 21 -3.999 5.381 1.606 1.00 0.69 C ATOM 287 CD2 PHE B 21 -2.993 4.763 -0.467 1.00 0.71 C ATOM 288 CE1 PHE B 21 -3.394 6.621 1.531 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.384 5.999 -0.544 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.483 6.880 0.514 1.00 0.95 C ATOM 0 H PHE B 21 -2.094 2.017 0.859 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.300 2.633 2.757 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.372 2.579 -0.274 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.566 3.251 0.820 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -4.629 5.145 2.451 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.835 4.041 -1.254 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -3.628 7.384 2.258 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.831 6.276 -1.430 1.00 0.88 H new ATOM 0 HZ PHE B 21 -1.859 7.761 0.551 1.00 0.95 H new ATOM 300 N CYS B 22 -3.703 -0.123 2.280 1.00 0.22 N ATOM 301 CA CYS B 22 -4.019 -1.537 2.256 1.00 0.20 C ATOM 302 C CYS B 22 -3.748 -2.157 3.615 1.00 0.22 C ATOM 303 O CYS B 22 -3.046 -1.575 4.444 1.00 0.28 O ATOM 304 CB CYS B 22 -3.182 -2.253 1.197 1.00 0.25 C ATOM 305 SG CYS B 22 -3.748 -2.010 -0.512 1.00 0.61 S ATOM 0 H CYS B 22 -2.841 0.101 2.777 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.075 -1.648 2.011 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.151 -1.910 1.276 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.180 -3.321 1.416 1.00 0.25 H new ATOM 310 N CYS B 23 -4.302 -3.337 3.837 1.00 0.22 N ATOM 311 CA CYS B 23 -4.057 -4.067 5.062 1.00 0.28 C ATOM 312 C CYS B 23 -2.780 -4.883 4.893 1.00 0.25 C ATOM 313 O CYS B 23 -2.289 -5.014 3.770 1.00 0.27 O ATOM 314 CB CYS B 23 -5.245 -4.978 5.384 1.00 0.44 C ATOM 315 SG CYS B 23 -5.333 -6.469 4.366 1.00 0.96 S ATOM 0 H CYS B 23 -4.925 -3.808 3.181 1.00 0.22 H new ATOM 0 HA CYS B 23 -3.937 -3.372 5.893 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.190 -5.270 6.433 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.168 -4.411 5.259 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.513 -6.558 3.828 1.00 0.96 H new ATOM 320 N ASP B 24 -2.270 -5.445 5.985 1.00 0.29 N ATOM 321 CA ASP B 24 -0.986 -6.161 5.974 1.00 0.36 C ATOM 322 C ASP B 24 -0.888 -7.156 4.823 1.00 0.38 C ATOM 323 O ASP B 24 0.060 -7.110 4.042 1.00 0.40 O ATOM 324 CB ASP B 24 -0.750 -6.889 7.299 1.00 0.45 C ATOM 325 CG ASP B 24 -0.049 -6.023 8.322 1.00 0.92 C ATOM 326 OD1 ASP B 24 -0.694 -5.093 8.855 1.00 1.44 O ATOM 327 OD2 ASP B 24 1.143 -6.270 8.606 1.00 1.15 O ATOM 0 H ASP B 24 -2.725 -5.421 6.897 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.214 -5.405 5.834 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.707 -7.220 7.703 1.00 0.45 H new ATOM 0 HB3 ASP B 24 -0.155 -7.784 7.117 1.00 0.45 H new ATOM 332 N THR B 25 -1.876 -8.030 4.709 1.00 0.42 N ATOM 333 CA THR B 25 -1.865 -9.074 3.695 1.00 0.46 C ATOM 334 C THR B 25 -1.768 -8.493 2.281 1.00 0.35 C ATOM 335 O THR B 25 -0.907 -8.889 1.498 1.00 0.37 O ATOM 336 CB THR B 25 -3.123 -9.956 3.811 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.237 -10.464 5.146 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.077 -11.118 2.828 1.00 0.64 C ATOM 0 H THR B 25 -2.700 -8.037 5.310 1.00 0.42 H new ATOM 0 HA THR B 25 -0.979 -9.684 3.871 1.00 0.46 H new ATOM 0 HB THR B 25 -3.990 -9.340 3.573 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.039 -11.023 5.216 1.00 0.72 H new ATOM 0 HG21 THR B 25 -3.979 -11.721 2.935 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.018 -10.732 1.810 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.202 -11.734 3.034 1.00 0.64 H new ATOM 346 N CYS B 26 -2.627 -7.531 1.966 1.00 0.30 N ATOM 347 CA CYS B 26 -2.676 -6.982 0.613 1.00 0.28 C ATOM 348 C CYS B 26 -1.466 -6.094 0.319 1.00 0.22 C ATOM 349 O CYS B 26 -0.960 -6.084 -0.800 1.00 0.25 O ATOM 350 CB CYS B 26 -3.964 -6.188 0.400 1.00 0.41 C ATOM 351 SG CYS B 26 -5.475 -7.126 0.703 1.00 0.59 S ATOM 0 H CYS B 26 -3.293 -7.118 2.619 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.655 -7.824 -0.078 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.953 -5.318 1.056 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.981 -5.815 -0.624 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.702 -7.182 1.982 1.00 0.59 H new ATOM 356 N SER B 27 -0.998 -5.363 1.329 1.00 0.19 N ATOM 357 CA SER B 27 0.123 -4.443 1.158 1.00 0.20 C ATOM 358 C SER B 27 1.398 -5.179 0.768 1.00 0.24 C ATOM 359 O SER B 27 2.276 -4.616 0.119 1.00 0.33 O ATOM 360 CB SER B 27 0.370 -3.660 2.447 1.00 0.24 C ATOM 361 OG SER B 27 -0.755 -2.877 2.801 1.00 1.21 O ATOM 0 H SER B 27 -1.379 -5.391 2.275 1.00 0.19 H new ATOM 0 HA SER B 27 -0.141 -3.757 0.353 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.602 -4.353 3.256 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.239 -3.014 2.321 1.00 0.24 H new ATOM 0 HG SER B 27 -1.444 -3.453 3.194 1.00 1.21 H new ATOM 367 N ARG B 28 1.508 -6.427 1.187 1.00 0.23 N ATOM 368 CA ARG B 28 2.680 -7.228 0.884 1.00 0.29 C ATOM 369 C ARG B 28 2.567 -7.865 -0.499 1.00 0.25 C ATOM 370 O ARG B 28 3.575 -8.199 -1.125 1.00 0.32 O ATOM 371 CB ARG B 28 2.851 -8.295 1.961 1.00 0.41 C ATOM 372 CG ARG B 28 2.941 -7.710 3.359 1.00 1.16 C ATOM 373 CD ARG B 28 2.942 -8.788 4.431 1.00 1.29 C ATOM 374 NE ARG B 28 2.749 -8.222 5.766 1.00 1.92 N ATOM 375 CZ ARG B 28 3.205 -8.779 6.885 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.946 -9.879 6.829 1.00 2.25 N ATOM 377 NH2 ARG B 28 2.927 -8.229 8.060 1.00 3.35 N ATOM 0 H ARG B 28 0.798 -6.908 1.739 1.00 0.23 H new ATOM 0 HA ARG B 28 3.559 -6.583 0.874 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.011 -8.989 1.916 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.752 -8.872 1.755 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.849 -7.114 3.444 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.101 -7.036 3.524 1.00 1.16 H new ATOM 0 HD2 ARG B 28 2.151 -9.509 4.223 1.00 1.29 H new ATOM 0 HD3 ARG B 28 3.886 -9.332 4.399 1.00 1.29 H new ATOM 0 HE ARG B 28 2.233 -7.346 5.844 1.00 1.92 H new ATOM 0 HH11 ARG B 28 4.167 -10.299 5.926 1.00 2.25 H new ATOM 0 HH12 ARG B 28 4.294 -10.304 7.689 1.00 2.25 H new ATOM 0 HH21 ARG B 28 2.364 -7.380 8.105 1.00 3.35 H new ATOM 0 HH22 ARG B 28 3.276 -8.656 8.918 1.00 3.35 H new ATOM 391 N VAL B 29 1.337 -8.013 -0.977 1.00 0.21 N ATOM 392 CA VAL B 29 1.086 -8.640 -2.268 1.00 0.22 C ATOM 393 C VAL B 29 1.024 -7.601 -3.390 1.00 0.20 C ATOM 394 O VAL B 29 1.606 -7.798 -4.457 1.00 0.24 O ATOM 395 CB VAL B 29 -0.224 -9.462 -2.244 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.495 -10.100 -3.596 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.167 -10.531 -1.167 1.00 0.30 C ATOM 0 H VAL B 29 0.496 -7.706 -0.488 1.00 0.21 H new ATOM 0 HA VAL B 29 1.920 -9.314 -2.464 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.041 -8.777 -2.017 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.422 -10.671 -3.549 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.586 -9.322 -4.354 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.329 -10.765 -3.856 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.098 -11.098 -1.167 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.667 -11.204 -1.366 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.029 -10.060 -0.194 1.00 0.30 H new ATOM 407 N PHE B 30 0.331 -6.495 -3.146 1.00 0.18 N ATOM 408 CA PHE B 30 0.179 -5.445 -4.150 1.00 0.21 C ATOM 409 C PHE B 30 0.790 -4.148 -3.635 1.00 0.18 C ATOM 410 O PHE B 30 0.155 -3.097 -3.675 1.00 0.21 O ATOM 411 CB PHE B 30 -1.301 -5.203 -4.481 1.00 0.25 C ATOM 412 CG PHE B 30 -2.072 -6.439 -4.855 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.899 -7.046 -6.091 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.983 -6.986 -3.967 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.620 -8.176 -6.427 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.705 -8.114 -4.297 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.524 -8.711 -5.528 1.00 0.53 C ATOM 0 H PHE B 30 -0.136 -6.300 -2.260 1.00 0.18 H new ATOM 0 HA PHE B 30 0.692 -5.769 -5.056 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.781 -4.739 -3.619 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.363 -4.490 -5.303 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.194 -6.631 -6.797 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.130 -6.523 -3.003 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.477 -8.641 -7.391 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.411 -8.529 -3.593 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.088 -9.595 -5.789 1.00 0.53 H new ATOM 427 N HIS B 31 2.026 -4.234 -3.164 1.00 0.18 N ATOM 428 CA HIS B 31 2.687 -3.118 -2.494 1.00 0.19 C ATOM 429 C HIS B 31 2.636 -1.838 -3.323 1.00 0.22 C ATOM 430 O HIS B 31 2.207 -0.799 -2.835 1.00 0.25 O ATOM 431 CB HIS B 31 4.138 -3.497 -2.195 1.00 0.23 C ATOM 432 CG HIS B 31 4.888 -2.509 -1.346 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.639 -2.305 -0.008 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.947 -1.717 -1.654 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.536 -1.418 0.449 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.361 -1.032 -0.512 1.00 0.32 N ATOM 0 H HIS B 31 2.599 -5.075 -3.234 1.00 0.18 H new ATOM 0 HA HIS B 31 2.154 -2.918 -1.564 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.150 -4.466 -1.696 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.668 -3.619 -3.139 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.902 -2.750 0.540 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.398 -1.631 -2.631 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.579 -1.065 1.469 1.00 0.31 H new ATOM 444 N GLU B 32 3.006 -1.936 -4.590 1.00 0.27 N ATOM 445 CA GLU B 32 3.138 -0.754 -5.435 1.00 0.34 C ATOM 446 C GLU B 32 1.778 -0.137 -5.724 1.00 0.35 C ATOM 447 O GLU B 32 1.636 1.085 -5.768 1.00 0.41 O ATOM 448 CB GLU B 32 3.835 -1.102 -6.747 1.00 0.42 C ATOM 449 CG GLU B 32 5.279 -1.544 -6.579 1.00 0.77 C ATOM 450 CD GLU B 32 5.931 -1.870 -7.902 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.484 -0.949 -8.539 1.00 1.50 O ATOM 452 OE2 GLU B 32 5.888 -3.049 -8.312 1.00 2.31 O ATOM 0 H GLU B 32 3.220 -2.817 -5.057 1.00 0.27 H new ATOM 0 HA GLU B 32 3.744 -0.027 -4.894 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.278 -1.896 -7.244 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.805 -0.233 -7.404 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.844 -0.755 -6.082 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.317 -2.420 -5.931 1.00 0.77 H new ATOM 459 N ASP B 33 0.782 -0.990 -5.906 1.00 0.32 N ATOM 460 CA ASP B 33 -0.574 -0.535 -6.183 1.00 0.36 C ATOM 461 C ASP B 33 -1.224 0.006 -4.918 1.00 0.33 C ATOM 462 O ASP B 33 -2.132 0.831 -4.979 1.00 0.39 O ATOM 463 CB ASP B 33 -1.428 -1.669 -6.758 1.00 0.38 C ATOM 464 CG ASP B 33 -1.057 -2.028 -8.181 1.00 1.02 C ATOM 465 OD1 ASP B 33 -0.119 -2.835 -8.373 1.00 1.51 O ATOM 466 OD2 ASP B 33 -1.696 -1.505 -9.118 1.00 1.80 O ATOM 0 H ASP B 33 0.886 -2.004 -5.867 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.512 0.263 -6.923 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.322 -2.552 -6.127 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.478 -1.378 -6.725 1.00 0.38 H new ATOM 471 N CYS B 34 -0.746 -0.456 -3.775 1.00 0.27 N ATOM 472 CA CYS B 34 -1.296 -0.049 -2.489 1.00 0.30 C ATOM 473 C CYS B 34 -0.750 1.304 -2.036 1.00 0.44 C ATOM 474 O CYS B 34 -1.146 1.827 -0.992 1.00 0.65 O ATOM 475 CB CYS B 34 -1.022 -1.130 -1.445 1.00 0.33 C ATOM 476 SG CYS B 34 -2.127 -2.569 -1.591 1.00 1.14 S ATOM 0 H CYS B 34 0.027 -1.118 -3.710 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.373 0.070 -2.603 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.011 -1.463 -1.540 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.128 -0.699 -0.449 1.00 0.33 H new ATOM 481 N HIS B 35 0.167 1.858 -2.819 1.00 0.39 N ATOM 482 CA HIS B 35 0.641 3.224 -2.605 1.00 0.50 C ATOM 483 C HIS B 35 -0.042 4.170 -3.585 1.00 0.65 C ATOM 484 O HIS B 35 0.318 5.343 -3.699 1.00 0.78 O ATOM 485 CB HIS B 35 2.158 3.309 -2.778 1.00 0.43 C ATOM 486 CG HIS B 35 2.923 2.666 -1.665 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.266 3.307 -0.495 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.393 1.402 -1.551 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.928 2.428 0.271 1.00 0.35 C ATOM 490 NE2 HIS B 35 4.031 1.249 -0.327 1.00 0.32 N ATOM 0 H HIS B 35 0.600 1.383 -3.611 1.00 0.39 H new ATOM 0 HA HIS B 35 0.393 3.516 -1.585 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.435 2.835 -3.720 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.449 4.357 -2.850 1.00 0.43 H new ATOM 0 HD1 HIS B 35 3.055 4.275 -0.255 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.288 0.630 -2.298 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.326 2.652 1.250 1.00 0.35 H new ATOM 498 N ILE B 36 -1.017 3.635 -4.306 1.00 0.84 N ATOM 499 CA ILE B 36 -1.742 4.387 -5.314 1.00 1.05 C ATOM 500 C ILE B 36 -3.246 4.314 -5.041 1.00 1.43 C ATOM 501 O ILE B 36 -3.770 3.246 -4.730 1.00 1.74 O ATOM 502 CB ILE B 36 -1.442 3.827 -6.726 1.00 1.38 C ATOM 503 CG1 ILE B 36 0.067 3.853 -6.995 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.192 4.611 -7.797 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.464 3.281 -8.341 1.00 1.59 C ATOM 0 H ILE B 36 -1.326 2.668 -4.207 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.417 5.427 -5.270 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.788 2.794 -6.765 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.419 4.883 -6.931 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.575 3.293 -6.210 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -1.963 4.196 -8.779 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.264 4.541 -7.615 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -1.886 5.657 -7.764 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.547 3.336 -8.455 1.00 1.59 H new ATOM 0 HD12 ILE B 36 0.145 2.241 -8.403 1.00 1.59 H new ATOM 0 HD13 ILE B 36 -0.014 3.855 -9.135 1.00 1.59 H new ATOM 517 N PRO B 37 -3.964 5.442 -5.132 1.00 1.52 N ATOM 518 CA PRO B 37 -3.395 6.755 -5.437 1.00 1.26 C ATOM 519 C PRO B 37 -2.824 7.428 -4.193 1.00 1.31 C ATOM 520 O PRO B 37 -3.404 7.335 -3.111 1.00 1.67 O ATOM 521 CB PRO B 37 -4.599 7.559 -5.970 1.00 1.57 C ATOM 522 CG PRO B 37 -5.780 6.633 -5.911 1.00 1.96 C ATOM 523 CD PRO B 37 -5.412 5.530 -4.959 1.00 2.02 C ATOM 0 HA PRO B 37 -2.568 6.687 -6.143 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.771 8.449 -5.365 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -4.420 7.897 -6.991 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -6.670 7.161 -5.568 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.008 6.233 -6.899 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.685 5.771 -3.932 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -5.910 4.593 -5.210 1.00 2.02 H new ATOM 531 N PRO B 38 -1.674 8.107 -4.334 1.00 1.27 N ATOM 532 CA PRO B 38 -1.056 8.845 -3.231 1.00 1.71 C ATOM 533 C PRO B 38 -1.973 9.952 -2.728 1.00 1.99 C ATOM 534 O PRO B 38 -2.622 10.635 -3.525 1.00 1.85 O ATOM 535 CB PRO B 38 0.222 9.435 -3.840 1.00 1.88 C ATOM 536 CG PRO B 38 0.013 9.388 -5.317 1.00 1.65 C ATOM 537 CD PRO B 38 -0.894 8.212 -5.577 1.00 1.19 C ATOM 0 HA PRO B 38 -0.856 8.207 -2.370 1.00 1.71 H new ATOM 0 HB2 PRO B 38 0.385 10.457 -3.498 1.00 1.88 H new ATOM 0 HB3 PRO B 38 1.099 8.858 -3.548 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.437 10.313 -5.676 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.962 9.271 -5.841 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.536 8.382 -6.442 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.327 7.302 -5.775 1.00 1.19 H new ATOM 545 N VAL B 39 -2.024 10.116 -1.409 1.00 2.53 N ATOM 546 CA VAL B 39 -2.961 11.037 -0.774 1.00 2.92 C ATOM 547 C VAL B 39 -2.874 12.450 -1.360 1.00 2.94 C ATOM 548 O VAL B 39 -1.828 13.104 -1.317 1.00 3.39 O ATOM 549 CB VAL B 39 -2.777 11.073 0.763 1.00 3.68 C ATOM 550 CG1 VAL B 39 -1.383 11.535 1.158 1.00 4.52 C ATOM 551 CG2 VAL B 39 -3.842 11.947 1.411 1.00 3.96 C ATOM 0 H VAL B 39 -1.421 9.618 -0.754 1.00 2.53 H new ATOM 0 HA VAL B 39 -3.959 10.653 -0.988 1.00 2.92 H new ATOM 0 HB VAL B 39 -2.894 10.053 1.130 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -1.297 11.546 2.245 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -0.642 10.852 0.742 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -1.209 12.539 0.771 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -3.695 11.959 2.491 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -3.765 12.963 1.023 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -4.830 11.546 1.184 1.00 3.96 H new ATOM 561 N GLU B 40 -3.980 12.893 -1.944 1.00 2.65 N ATOM 562 CA GLU B 40 -4.062 14.218 -2.537 1.00 2.74 C ATOM 563 C GLU B 40 -5.459 14.801 -2.331 1.00 3.10 C ATOM 564 O GLU B 40 -5.614 15.974 -1.981 1.00 3.45 O ATOM 565 CB GLU B 40 -3.731 14.152 -4.030 1.00 2.44 C ATOM 566 CG GLU B 40 -3.469 15.511 -4.651 1.00 2.64 C ATOM 567 CD GLU B 40 -2.246 16.181 -4.064 1.00 2.87 C ATOM 568 OE1 GLU B 40 -1.121 15.860 -4.505 1.00 2.98 O ATOM 569 OE2 GLU B 40 -2.395 17.030 -3.163 1.00 3.47 O ATOM 0 H GLU B 40 -4.839 12.347 -2.019 1.00 2.65 H new ATOM 0 HA GLU B 40 -3.336 14.866 -2.047 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -2.854 13.521 -4.172 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -4.557 13.674 -4.557 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -3.338 15.398 -5.727 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -4.339 16.151 -4.501 1.00 2.64 H new ATOM 576 N ALA B 41 -6.474 13.976 -2.548 1.00 3.25 N ATOM 577 CA ALA B 41 -7.852 14.387 -2.336 1.00 3.66 C ATOM 578 C ALA B 41 -8.365 13.839 -1.010 1.00 3.50 C ATOM 579 O ALA B 41 -8.553 14.586 -0.048 1.00 3.77 O ATOM 580 CB ALA B 41 -8.733 13.924 -3.488 1.00 4.09 C ATOM 0 H ALA B 41 -6.367 13.015 -2.872 1.00 3.25 H new ATOM 0 HA ALA B 41 -7.890 15.476 -2.299 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -9.761 14.241 -3.311 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -8.374 14.362 -4.419 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -8.696 12.837 -3.560 1.00 4.09 H new ATOM 586 N GLU B 42 -8.564 12.532 -0.959 1.00 3.29 N ATOM 587 CA GLU B 42 -9.005 11.866 0.255 1.00 3.23 C ATOM 588 C GLU B 42 -8.573 10.402 0.244 1.00 2.80 C ATOM 589 O GLU B 42 -8.818 9.679 -0.721 1.00 3.07 O ATOM 590 CB GLU B 42 -10.522 11.974 0.412 1.00 3.77 C ATOM 591 CG GLU B 42 -11.298 11.512 -0.806 1.00 4.31 C ATOM 592 CD GLU B 42 -12.788 11.441 -0.552 1.00 4.93 C ATOM 593 OE1 GLU B 42 -13.488 12.452 -0.775 1.00 5.32 O ATOM 594 OE2 GLU B 42 -13.269 10.369 -0.133 1.00 5.23 O ATOM 0 H GLU B 42 -8.425 11.906 -1.753 1.00 3.29 H new ATOM 0 HA GLU B 42 -8.538 12.361 1.106 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -10.832 11.383 1.274 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -10.783 13.011 0.626 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -11.106 12.193 -1.635 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -10.938 10.530 -1.111 1.00 4.31 H new ATOM 601 N ARG B 43 -7.908 9.978 1.307 1.00 2.49 N ATOM 602 CA ARG B 43 -7.424 8.609 1.419 1.00 2.34 C ATOM 603 C ARG B 43 -7.568 8.117 2.850 1.00 2.04 C ATOM 604 O ARG B 43 -7.355 8.875 3.795 1.00 2.30 O ATOM 605 CB ARG B 43 -5.953 8.522 1.005 1.00 2.80 C ATOM 606 CG ARG B 43 -5.687 8.708 -0.483 1.00 3.35 C ATOM 607 CD ARG B 43 -6.104 7.493 -1.302 1.00 4.31 C ATOM 608 NE ARG B 43 -7.552 7.403 -1.477 1.00 4.98 N ATOM 609 CZ ARG B 43 -8.179 6.320 -1.934 1.00 5.90 C ATOM 610 NH1 ARG B 43 -7.493 5.214 -2.204 1.00 6.19 N ATOM 611 NH2 ARG B 43 -9.491 6.343 -2.119 1.00 6.74 N ATOM 0 H ARG B 43 -7.689 10.567 2.111 1.00 2.49 H new ATOM 0 HA ARG B 43 -8.021 7.984 0.755 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -5.392 9.277 1.555 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -5.563 7.551 1.309 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -6.226 9.586 -0.839 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.626 8.901 -0.639 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -5.626 7.537 -2.280 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -5.744 6.588 -0.812 1.00 4.31 H new ATOM 0 HE ARG B 43 -8.116 8.218 -1.235 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -6.483 5.193 -2.061 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -7.976 4.387 -2.554 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -10.021 7.190 -1.912 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -9.971 5.514 -2.469 1.00 6.74 H new ATOM 625 N THR B 44 -7.936 6.858 3.008 1.00 1.74 N ATOM 626 CA THR B 44 -8.035 6.257 4.328 1.00 1.49 C ATOM 627 C THR B 44 -6.963 5.180 4.503 1.00 1.26 C ATOM 628 O THR B 44 -7.131 4.054 4.040 1.00 1.13 O ATOM 629 CB THR B 44 -9.429 5.640 4.553 1.00 1.47 C ATOM 630 OG1 THR B 44 -9.742 4.736 3.487 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.496 6.722 4.631 1.00 1.71 C ATOM 0 H THR B 44 -8.172 6.231 2.239 1.00 1.74 H new ATOM 0 HA THR B 44 -7.880 7.044 5.066 1.00 1.49 H new ATOM 0 HB THR B 44 -9.412 5.098 5.499 1.00 1.47 H new ATOM 0 HG1 THR B 44 -8.942 4.223 3.248 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.471 6.261 4.790 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.273 7.394 5.460 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.510 7.287 3.699 1.00 1.71 H new ATOM 639 N PRO B 45 -5.841 5.514 5.162 1.00 1.32 N ATOM 640 CA PRO B 45 -4.721 4.581 5.342 1.00 1.21 C ATOM 641 C PRO B 45 -5.063 3.420 6.279 1.00 1.05 C ATOM 642 O PRO B 45 -4.438 2.364 6.227 1.00 1.03 O ATOM 643 CB PRO B 45 -3.603 5.447 5.945 1.00 1.51 C ATOM 644 CG PRO B 45 -4.061 6.863 5.795 1.00 1.74 C ATOM 645 CD PRO B 45 -5.563 6.821 5.772 1.00 1.61 C ATOM 0 HA PRO B 45 -4.444 4.110 4.399 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.438 5.198 6.993 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.659 5.284 5.426 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.702 7.477 6.621 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.670 7.303 4.877 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.985 6.898 6.774 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.982 7.639 5.186 1.00 1.61 H new ATOM 653 N TRP B 46 -6.068 3.614 7.123 1.00 1.03 N ATOM 654 CA TRP B 46 -6.482 2.579 8.069 1.00 1.02 C ATOM 655 C TRP B 46 -7.622 1.739 7.490 1.00 0.92 C ATOM 656 O TRP B 46 -8.366 1.083 8.220 1.00 1.16 O ATOM 657 CB TRP B 46 -6.906 3.210 9.403 1.00 1.17 C ATOM 658 CG TRP B 46 -7.985 4.245 9.257 1.00 1.26 C ATOM 659 CD1 TRP B 46 -9.332 4.025 9.236 1.00 1.50 C ATOM 660 CD2 TRP B 46 -7.809 5.662 9.115 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.001 5.209 9.081 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.091 6.229 9.007 1.00 1.82 C ATOM 663 CE3 TRP B 46 -6.694 6.506 9.066 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.289 7.597 8.854 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -6.894 7.865 8.915 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.182 8.398 8.810 1.00 2.19 C ATOM 0 H TRP B 46 -6.612 4.475 7.174 1.00 1.03 H new ATOM 0 HA TRP B 46 -5.631 1.922 8.250 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -7.255 2.424 10.073 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.035 3.667 9.873 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -9.802 3.057 9.328 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.014 5.314 9.029 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -5.695 6.103 9.145 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.283 8.012 8.773 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.041 8.526 8.877 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.305 9.464 8.692 1.00 2.19 H new ATOM 677 N ASN B 47 -7.743 1.755 6.175 1.00 0.78 N ATOM 678 CA ASN B 47 -8.806 1.040 5.487 1.00 0.85 C ATOM 679 C ASN B 47 -8.238 0.431 4.213 1.00 0.71 C ATOM 680 O ASN B 47 -7.516 1.103 3.479 1.00 0.73 O ATOM 681 CB ASN B 47 -9.957 1.999 5.154 1.00 1.10 C ATOM 682 CG ASN B 47 -11.217 1.293 4.680 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.920 1.791 3.799 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.535 0.151 5.274 1.00 2.31 N ATOM 0 H ASN B 47 -7.111 2.261 5.555 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.197 0.250 6.128 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.193 2.592 6.038 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.628 2.695 4.382 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.385 -0.344 5.005 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -10.929 -0.232 6.000 1.00 2.31 H new ATOM 691 N CYS B 48 -8.545 -0.830 3.949 1.00 0.60 N ATOM 692 CA CYS B 48 -7.933 -1.516 2.823 1.00 0.48 C ATOM 693 C CYS B 48 -8.801 -1.388 1.576 1.00 0.49 C ATOM 694 O CYS B 48 -9.964 -1.792 1.574 1.00 0.54 O ATOM 695 CB CYS B 48 -7.702 -2.997 3.161 1.00 0.43 C ATOM 696 SG CYS B 48 -6.675 -3.874 1.958 1.00 0.35 S ATOM 0 H CYS B 48 -9.203 -1.391 4.490 1.00 0.60 H new ATOM 0 HA CYS B 48 -6.970 -1.048 2.620 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.233 -3.066 4.143 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.668 -3.498 3.233 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.151 -4.924 2.518 1.00 0.35 H new ATOM 701 N ILE B 49 -8.223 -0.841 0.511 1.00 0.48 N ATOM 702 CA ILE B 49 -8.939 -0.689 -0.750 1.00 0.53 C ATOM 703 C ILE B 49 -8.891 -1.972 -1.579 1.00 0.46 C ATOM 704 O ILE B 49 -9.800 -2.254 -2.353 1.00 0.51 O ATOM 705 CB ILE B 49 -8.398 0.492 -1.600 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.876 0.404 -1.771 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.788 1.826 -0.975 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.312 1.420 -2.747 1.00 0.68 C ATOM 0 H ILE B 49 -7.263 -0.496 0.496 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.973 -0.472 -0.483 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.851 0.425 -2.589 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.401 0.544 -0.800 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.615 -0.598 -2.112 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.400 2.641 -1.585 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.874 1.899 -0.921 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.370 1.893 0.029 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.231 1.297 -2.816 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.758 1.267 -3.730 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.541 2.427 -2.397 1.00 0.68 H new ATOM 720 N PHE B 50 -7.839 -2.758 -1.398 1.00 0.40 N ATOM 721 CA PHE B 50 -7.649 -3.963 -2.199 1.00 0.44 C ATOM 722 C PHE B 50 -8.513 -5.119 -1.714 1.00 0.49 C ATOM 723 O PHE B 50 -8.883 -5.985 -2.499 1.00 0.65 O ATOM 724 CB PHE B 50 -6.177 -4.366 -2.299 1.00 0.48 C ATOM 725 CG PHE B 50 -5.573 -3.928 -3.604 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.626 -4.759 -4.712 1.00 0.49 C ATOM 727 CD2 PHE B 50 -4.983 -2.681 -3.736 1.00 0.55 C ATOM 728 CE1 PHE B 50 -5.102 -4.356 -5.924 1.00 0.59 C ATOM 729 CE2 PHE B 50 -4.452 -2.276 -4.943 1.00 0.69 C ATOM 730 CZ PHE B 50 -4.514 -3.113 -6.039 1.00 0.67 C ATOM 0 H PHE B 50 -7.107 -2.586 -0.709 1.00 0.40 H new ATOM 0 HA PHE B 50 -7.982 -3.715 -3.207 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.621 -3.923 -1.473 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.087 -5.448 -2.200 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -6.083 -5.734 -4.626 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -4.938 -2.019 -2.884 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -5.152 -5.012 -6.780 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.988 -1.305 -5.030 1.00 0.69 H new ATOM 0 HZ PHE B 50 -4.103 -2.795 -6.986 1.00 0.67 H new ATOM 740 N CYS B 51 -8.821 -5.145 -0.420 1.00 0.43 N ATOM 741 CA CYS B 51 -9.654 -6.209 0.141 1.00 0.54 C ATOM 742 C CYS B 51 -11.023 -6.279 -0.538 1.00 0.72 C ATOM 743 O CYS B 51 -11.637 -7.343 -0.600 1.00 0.99 O ATOM 744 CB CYS B 51 -9.838 -6.018 1.645 1.00 0.44 C ATOM 745 SG CYS B 51 -8.692 -6.981 2.657 1.00 0.48 S ATOM 0 H CYS B 51 -8.510 -4.448 0.257 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.134 -7.149 -0.043 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.717 -4.961 1.884 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.859 -6.290 1.913 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.620 -7.241 1.970 1.00 0.48 H new ATOM 750 N ARG B 52 -11.495 -5.153 -1.058 1.00 0.70 N ATOM 751 CA ARG B 52 -12.784 -5.123 -1.734 1.00 0.95 C ATOM 752 C ARG B 52 -12.608 -5.389 -3.227 1.00 1.06 C ATOM 753 O ARG B 52 -13.570 -5.375 -3.993 1.00 1.24 O ATOM 754 CB ARG B 52 -13.486 -3.781 -1.506 1.00 1.08 C ATOM 755 CG ARG B 52 -12.812 -2.606 -2.194 1.00 1.39 C ATOM 756 CD ARG B 52 -13.356 -1.277 -1.696 1.00 1.65 C ATOM 757 NE ARG B 52 -13.099 -1.092 -0.268 1.00 2.26 N ATOM 758 CZ ARG B 52 -12.655 0.042 0.272 1.00 2.98 C ATOM 759 NH1 ARG B 52 -12.424 1.103 -0.488 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.451 0.116 1.579 1.00 4.00 N ATOM 0 H ARG B 52 -11.009 -4.257 -1.025 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.410 -5.910 -1.313 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -14.514 -3.856 -1.861 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -13.532 -3.584 -0.435 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -11.737 -2.649 -2.018 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.962 -2.680 -3.271 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -12.898 -0.462 -2.257 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -14.429 -1.229 -1.883 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.271 -1.882 0.354 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -12.586 1.055 -1.494 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -12.084 1.968 -0.067 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -12.634 -0.695 2.170 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.111 0.984 1.994 1.00 4.00 H new ATOM 774 N MET B 53 -11.371 -5.647 -3.625 1.00 1.05 N ATOM 775 CA MET B 53 -11.039 -5.919 -5.016 1.00 1.25 C ATOM 776 C MET B 53 -10.637 -7.379 -5.174 1.00 1.89 C ATOM 777 O MET B 53 -9.811 -7.721 -6.020 1.00 2.26 O ATOM 778 CB MET B 53 -9.892 -5.018 -5.481 1.00 1.60 C ATOM 779 CG MET B 53 -10.192 -3.531 -5.381 1.00 2.25 C ATOM 780 SD MET B 53 -8.792 -2.510 -5.879 1.00 3.15 S ATOM 781 CE MET B 53 -9.438 -0.870 -5.560 1.00 3.89 C ATOM 0 H MET B 53 -10.570 -5.674 -2.994 1.00 1.05 H new ATOM 0 HA MET B 53 -11.917 -5.714 -5.629 1.00 1.25 H new ATOM 0 HB2 MET B 53 -9.006 -5.240 -4.886 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.650 -5.260 -6.516 1.00 1.60 H new ATOM 0 HG2 MET B 53 -11.052 -3.294 -6.008 1.00 2.25 H new ATOM 0 HG3 MET B 53 -10.469 -3.287 -4.355 1.00 2.25 H new ATOM 0 HE1 MET B 53 -8.685 -0.126 -5.820 1.00 3.89 H new ATOM 0 HE2 MET B 53 -10.332 -0.708 -6.162 1.00 3.89 H new ATOM 0 HE3 MET B 53 -9.691 -0.778 -4.504 1.00 3.89 H new