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 58:sc= 1.52 USER MOD Set 1.2: B 26 CYS SG : rot 125:sc= 0.36 USER MOD Set 1.3: B 48 CYS SG : rot -146:sc= -0.313 USER MOD Set 1.4: B 51 CYS SG : rot 141:sc= 0.696 USER MOD Set 2.1: B 11 CYS SG : rot -136:sc= -0.346 USER MOD Set 2.2: B 14 CYS SG : rot 133:sc= -0.451 USER MOD Set 2.3: B 27 SER OG : rot -140:sc= -0.0556 USER MOD Set 2.4: B 31 HIS : no HE2:sc= 0.142 X(o=-5.1,f=-5.5) USER MOD Set 2.5: B 35 HIS : no HE2:sc= -4.35! C(o=-5.1!,f=-5.8!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 44 THR OG1 : rot 49:sc= 0.118 USER MOD Single : B 47 ASN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 11.452 -2.269 0.408 1.00 1.35 N ATOM 100 CA LEU B 8 11.099 -0.860 0.406 1.00 1.05 C ATOM 101 C LEU B 8 12.182 -0.032 -0.274 1.00 0.94 C ATOM 102 O LEU B 8 12.201 1.197 -0.168 1.00 1.20 O ATOM 103 CB LEU B 8 10.923 -0.374 1.844 1.00 1.07 C ATOM 104 CG LEU B 8 10.110 -1.294 2.754 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.148 -0.787 4.186 1.00 1.32 C ATOM 106 CD2 LEU B 8 8.673 -1.406 2.272 1.00 1.43 C ATOM 0 HA LEU B 8 10.167 -0.739 -0.145 1.00 1.05 H new ATOM 0 HB2 LEU B 8 11.910 -0.235 2.285 1.00 1.07 H new ATOM 0 HB3 LEU B 8 10.442 0.604 1.822 1.00 1.07 H new ATOM 0 HG LEU B 8 10.558 -2.287 2.720 1.00 1.19 H new ATOM 0 HD11 LEU B 8 9.565 -1.452 4.823 1.00 1.32 H new ATOM 0 HD12 LEU B 8 11.180 -0.762 4.536 1.00 1.32 H new ATOM 0 HD13 LEU B 8 9.727 0.217 4.228 1.00 1.32 H new ATOM 0 HD21 LEU B 8 8.117 -2.066 2.937 1.00 1.43 H new ATOM 0 HD22 LEU B 8 8.211 -0.419 2.271 1.00 1.43 H new ATOM 0 HD23 LEU B 8 8.659 -1.814 1.261 1.00 1.43 H new ATOM 118 N ASP B 9 13.074 -0.706 -0.977 1.00 0.94 N ATOM 119 CA ASP B 9 14.219 -0.041 -1.594 1.00 1.23 C ATOM 120 C ASP B 9 13.872 0.447 -2.991 1.00 1.14 C ATOM 121 O ASP B 9 14.539 1.323 -3.541 1.00 1.47 O ATOM 122 CB ASP B 9 15.429 -0.977 -1.653 1.00 1.62 C ATOM 123 CG ASP B 9 15.925 -1.376 -0.278 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.706 -0.610 0.324 1.00 2.46 O ATOM 125 OD2 ASP B 9 15.541 -2.459 0.212 1.00 2.61 O ATOM 0 H ASP B 9 13.032 -1.712 -1.138 1.00 0.94 H new ATOM 0 HA ASP B 9 14.475 0.820 -0.976 1.00 1.23 H new ATOM 0 HB2 ASP B 9 15.163 -1.873 -2.213 1.00 1.62 H new ATOM 0 HB3 ASP B 9 16.236 -0.488 -2.198 1.00 1.62 H new ATOM 130 N GLU B 10 12.828 -0.131 -3.561 1.00 0.84 N ATOM 131 CA GLU B 10 12.352 0.262 -4.882 1.00 0.80 C ATOM 132 C GLU B 10 11.120 1.148 -4.756 1.00 0.65 C ATOM 133 O GLU B 10 10.631 1.707 -5.736 1.00 0.75 O ATOM 134 CB GLU B 10 12.009 -0.977 -5.708 1.00 0.91 C ATOM 135 CG GLU B 10 13.154 -1.964 -5.830 1.00 1.39 C ATOM 136 CD GLU B 10 12.698 -3.311 -6.343 1.00 2.01 C ATOM 137 OE1 GLU B 10 12.155 -4.098 -5.541 1.00 2.67 O ATOM 138 OE2 GLU B 10 12.876 -3.591 -7.548 1.00 2.28 O ATOM 0 H GLU B 10 12.288 -0.880 -3.128 1.00 0.84 H new ATOM 0 HA GLU B 10 13.143 0.820 -5.383 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.154 -1.480 -5.255 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.703 -0.664 -6.706 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.910 -1.559 -6.502 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.628 -2.090 -4.856 1.00 1.39 H new ATOM 145 N CYS B 11 10.628 1.276 -3.536 1.00 0.50 N ATOM 146 CA CYS B 11 9.429 2.048 -3.285 1.00 0.37 C ATOM 147 C CYS B 11 9.820 3.423 -2.769 1.00 0.30 C ATOM 148 O CYS B 11 10.004 3.623 -1.565 1.00 0.30 O ATOM 149 CB CYS B 11 8.545 1.319 -2.275 1.00 0.34 C ATOM 150 SG CYS B 11 6.876 1.996 -2.091 1.00 0.26 S ATOM 0 H CYS B 11 11.042 0.854 -2.705 1.00 0.50 H new ATOM 0 HA CYS B 11 8.863 2.166 -4.209 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.466 0.273 -2.572 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.038 1.338 -1.303 1.00 0.34 H new ATOM 0 HG CYS B 11 6.566 2.049 -0.830 1.00 0.26 H new ATOM 155 N GLU B 12 9.940 4.365 -3.691 1.00 0.31 N ATOM 156 CA GLU B 12 10.397 5.706 -3.373 1.00 0.32 C ATOM 157 C GLU B 12 9.428 6.396 -2.428 1.00 0.24 C ATOM 158 O GLU B 12 9.827 7.207 -1.591 1.00 0.27 O ATOM 159 CB GLU B 12 10.542 6.513 -4.660 1.00 0.45 C ATOM 160 CG GLU B 12 11.416 7.746 -4.516 1.00 1.12 C ATOM 161 CD GLU B 12 12.832 7.397 -4.111 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.424 6.489 -4.735 1.00 2.54 O ATOM 163 OE2 GLU B 12 13.365 8.031 -3.176 1.00 2.04 O ATOM 0 H GLU B 12 9.724 4.221 -4.677 1.00 0.31 H new ATOM 0 HA GLU B 12 11.365 5.639 -2.876 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.961 5.871 -5.435 1.00 0.45 H new ATOM 0 HB3 GLU B 12 9.552 6.818 -5.000 1.00 0.45 H new ATOM 0 HG2 GLU B 12 11.433 8.290 -5.461 1.00 1.12 H new ATOM 0 HG3 GLU B 12 10.981 8.413 -3.772 1.00 1.12 H new ATOM 170 N VAL B 13 8.156 6.056 -2.553 1.00 0.23 N ATOM 171 CA VAL B 13 7.129 6.660 -1.730 1.00 0.22 C ATOM 172 C VAL B 13 7.222 6.162 -0.282 1.00 0.19 C ATOM 173 O VAL B 13 6.963 6.916 0.652 1.00 0.22 O ATOM 174 CB VAL B 13 5.720 6.423 -2.320 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.415 4.947 -2.449 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.655 7.114 -1.488 1.00 0.81 C ATOM 0 H VAL B 13 7.812 5.364 -3.218 1.00 0.23 H new ATOM 0 HA VAL B 13 7.299 7.737 -1.723 1.00 0.22 H new ATOM 0 HB VAL B 13 5.710 6.858 -3.320 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.417 4.817 -2.867 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.148 4.480 -3.107 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.460 4.479 -1.466 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.674 6.930 -1.927 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.677 6.722 -0.471 1.00 0.81 H new ATOM 0 HG23 VAL B 13 4.848 8.187 -1.468 1.00 0.81 H new ATOM 186 N CYS B 14 7.621 4.903 -0.094 1.00 0.20 N ATOM 187 CA CYS B 14 7.868 4.381 1.251 1.00 0.22 C ATOM 188 C CYS B 14 9.038 5.115 1.888 1.00 0.22 C ATOM 189 O CYS B 14 9.027 5.434 3.075 1.00 0.28 O ATOM 190 CB CYS B 14 8.169 2.885 1.214 1.00 0.29 C ATOM 191 SG CYS B 14 6.765 1.825 1.625 1.00 0.37 S ATOM 0 H CYS B 14 7.779 4.233 -0.846 1.00 0.20 H new ATOM 0 HA CYS B 14 6.967 4.540 1.843 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.525 2.624 0.217 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.982 2.674 1.908 1.00 0.29 H new ATOM 0 HG CYS B 14 6.674 0.867 0.751 1.00 0.37 H new ATOM 196 N ARG B 15 10.037 5.390 1.067 1.00 0.22 N ATOM 197 CA ARG B 15 11.223 6.109 1.501 1.00 0.28 C ATOM 198 C ARG B 15 10.853 7.541 1.881 1.00 0.26 C ATOM 199 O ARG B 15 11.397 8.118 2.823 1.00 0.32 O ATOM 200 CB ARG B 15 12.248 6.100 0.369 1.00 0.38 C ATOM 201 CG ARG B 15 13.603 6.679 0.729 1.00 1.13 C ATOM 202 CD ARG B 15 14.494 6.731 -0.497 1.00 1.15 C ATOM 203 NE ARG B 15 15.862 7.130 -0.186 1.00 1.70 N ATOM 204 CZ ARG B 15 16.687 7.688 -1.069 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.253 7.991 -2.289 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.942 7.958 -0.729 1.00 2.84 N ATOM 0 H ARG B 15 10.049 5.122 0.083 1.00 0.22 H new ATOM 0 HA ARG B 15 11.652 5.624 2.378 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.386 5.073 0.032 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.842 6.660 -0.473 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.481 7.681 1.141 1.00 1.13 H new ATOM 0 HG3 ARG B 15 14.072 6.071 1.503 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.506 5.751 -0.973 1.00 1.15 H new ATOM 0 HD3 ARG B 15 14.071 7.431 -1.218 1.00 1.15 H new ATOM 0 HE ARG B 15 16.206 6.973 0.761 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.286 7.796 -2.550 1.00 1.61 H new ATOM 0 HH12 ARG B 15 16.887 8.419 -2.964 1.00 1.61 H new ATOM 0 HH21 ARG B 15 18.275 7.738 0.210 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.573 8.386 -1.407 1.00 2.84 H new ATOM 220 N ASP B 16 9.911 8.096 1.133 1.00 0.24 N ATOM 221 CA ASP B 16 9.397 9.438 1.386 1.00 0.31 C ATOM 222 C ASP B 16 8.548 9.481 2.660 1.00 0.35 C ATOM 223 O ASP B 16 8.288 10.550 3.208 1.00 0.50 O ATOM 224 CB ASP B 16 8.566 9.891 0.178 1.00 0.36 C ATOM 225 CG ASP B 16 8.125 11.339 0.257 1.00 1.14 C ATOM 226 OD1 ASP B 16 8.906 12.231 -0.131 1.00 1.16 O ATOM 227 OD2 ASP B 16 7.000 11.594 0.741 1.00 2.12 O ATOM 0 H ASP B 16 9.480 7.631 0.334 1.00 0.24 H new ATOM 0 HA ASP B 16 10.240 10.114 1.532 1.00 0.31 H new ATOM 0 HB2 ASP B 16 9.151 9.747 -0.730 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.685 9.255 0.094 1.00 0.36 H new ATOM 232 N GLY B 17 8.146 8.312 3.143 1.00 0.30 N ATOM 233 CA GLY B 17 7.320 8.244 4.337 1.00 0.37 C ATOM 234 C GLY B 17 5.841 8.170 4.010 1.00 0.43 C ATOM 235 O GLY B 17 4.995 8.526 4.831 1.00 0.70 O ATOM 0 H GLY B 17 8.377 7.408 2.730 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.604 7.370 4.924 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.509 9.120 4.957 1.00 0.37 H new ATOM 239 N GLY B 18 5.538 7.721 2.798 1.00 0.29 N ATOM 240 CA GLY B 18 4.162 7.595 2.350 1.00 0.44 C ATOM 241 C GLY B 18 3.339 6.623 3.177 1.00 0.35 C ATOM 242 O GLY B 18 3.871 5.873 4.000 1.00 0.47 O ATOM 0 H GLY B 18 6.233 7.438 2.107 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.688 8.576 2.380 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.156 7.269 1.310 1.00 0.44 H new ATOM 246 N GLU B 19 2.036 6.628 2.940 1.00 0.34 N ATOM 247 CA GLU B 19 1.114 5.789 3.688 1.00 0.38 C ATOM 248 C GLU B 19 0.604 4.635 2.827 1.00 0.31 C ATOM 249 O GLU B 19 0.656 4.693 1.598 1.00 0.36 O ATOM 250 CB GLU B 19 -0.055 6.635 4.211 1.00 0.56 C ATOM 251 CG GLU B 19 0.358 7.631 5.292 1.00 0.77 C ATOM 252 CD GLU B 19 -0.810 8.410 5.864 1.00 1.52 C ATOM 253 OE1 GLU B 19 -1.666 7.794 6.527 1.00 1.89 O ATOM 254 OE2 GLU B 19 -0.888 9.635 5.631 1.00 2.31 O ATOM 0 H GLU B 19 1.591 7.209 2.229 1.00 0.34 H new ATOM 0 HA GLU B 19 1.645 5.360 4.537 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.503 7.178 3.379 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.823 5.973 4.611 1.00 0.56 H new ATOM 0 HG2 GLU B 19 0.859 7.095 6.098 1.00 0.77 H new ATOM 0 HG3 GLU B 19 1.083 8.330 4.875 1.00 0.77 H new ATOM 261 N LEU B 20 0.137 3.585 3.491 1.00 0.34 N ATOM 262 CA LEU B 20 -0.385 2.402 2.816 1.00 0.30 C ATOM 263 C LEU B 20 -1.896 2.323 2.969 1.00 0.29 C ATOM 264 O LEU B 20 -2.418 2.415 4.082 1.00 0.36 O ATOM 265 CB LEU B 20 0.245 1.139 3.401 1.00 0.34 C ATOM 266 CG LEU B 20 1.631 0.781 2.868 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.292 -0.247 3.767 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.527 0.236 1.453 1.00 0.54 C ATOM 0 H LEU B 20 0.109 3.529 4.509 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.135 2.478 1.758 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.311 1.256 4.483 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.425 0.300 3.211 1.00 0.34 H new ATOM 0 HG LEU B 20 2.240 1.685 2.856 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.279 -0.492 3.375 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.392 0.160 4.773 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.680 -1.149 3.800 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.522 -0.015 1.086 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.904 -0.658 1.452 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.080 0.990 0.805 1.00 0.54 H new ATOM 280 N PHE B 21 -2.598 2.126 1.864 1.00 0.28 N ATOM 281 CA PHE B 21 -4.053 2.098 1.891 1.00 0.32 C ATOM 282 C PHE B 21 -4.576 0.676 1.712 1.00 0.27 C ATOM 283 O PHE B 21 -5.528 0.433 0.966 1.00 0.31 O ATOM 284 CB PHE B 21 -4.616 3.027 0.809 1.00 0.42 C ATOM 285 CG PHE B 21 -4.109 4.436 0.947 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.515 5.228 2.011 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.209 4.966 0.030 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.037 6.511 2.158 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.732 6.254 0.175 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.147 7.026 1.241 1.00 0.95 C ATOM 0 H PHE B 21 -2.187 1.984 0.941 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.388 2.453 2.865 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.347 2.641 -0.174 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.705 3.028 0.864 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.215 4.834 2.733 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.879 4.365 -0.804 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.360 7.114 2.993 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.035 6.657 -0.545 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.774 8.033 1.356 1.00 0.95 H new ATOM 300 N CYS B 22 -3.934 -0.269 2.384 1.00 0.22 N ATOM 301 CA CYS B 22 -4.398 -1.642 2.378 1.00 0.20 C ATOM 302 C CYS B 22 -3.926 -2.384 3.625 1.00 0.22 C ATOM 303 O CYS B 22 -3.198 -1.823 4.449 1.00 0.28 O ATOM 304 CB CYS B 22 -3.922 -2.355 1.109 1.00 0.25 C ATOM 305 SG CYS B 22 -2.126 -2.603 1.033 1.00 0.61 S ATOM 0 H CYS B 22 -3.093 -0.107 2.938 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.488 -1.637 2.386 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -4.416 -3.324 1.042 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -4.236 -1.777 0.240 1.00 0.25 H new ATOM 310 N CYS B 23 -4.348 -3.641 3.759 1.00 0.22 N ATOM 311 CA CYS B 23 -3.985 -4.458 4.914 1.00 0.28 C ATOM 312 C CYS B 23 -2.517 -4.864 4.832 1.00 0.25 C ATOM 313 O CYS B 23 -1.914 -4.770 3.764 1.00 0.27 O ATOM 314 CB CYS B 23 -4.851 -5.721 4.974 1.00 0.44 C ATOM 315 SG CYS B 23 -6.595 -5.450 4.601 1.00 0.96 S ATOM 0 H CYS B 23 -4.943 -4.116 3.080 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.151 -3.865 5.813 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -4.452 -6.454 4.272 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -4.769 -6.156 5.970 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.709 -4.930 3.415 1.00 0.96 H new ATOM 320 N ASP B 24 -1.951 -5.320 5.942 1.00 0.29 N ATOM 321 CA ASP B 24 -0.556 -5.765 5.968 1.00 0.36 C ATOM 322 C ASP B 24 -0.295 -6.822 4.898 1.00 0.38 C ATOM 323 O ASP B 24 0.634 -6.698 4.099 1.00 0.40 O ATOM 324 CB ASP B 24 -0.197 -6.330 7.346 1.00 0.45 C ATOM 325 CG ASP B 24 -0.185 -5.270 8.428 1.00 0.92 C ATOM 326 OD1 ASP B 24 -1.273 -4.891 8.906 1.00 1.44 O ATOM 327 OD2 ASP B 24 0.915 -4.806 8.800 1.00 1.15 O ATOM 0 H ASP B 24 -2.433 -5.393 6.838 1.00 0.29 H new ATOM 0 HA ASP B 24 0.071 -4.898 5.761 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -0.913 -7.108 7.613 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.784 -6.803 7.296 1.00 0.45 H new ATOM 332 N THR B 25 -1.134 -7.851 4.880 1.00 0.42 N ATOM 333 CA THR B 25 -0.997 -8.941 3.927 1.00 0.46 C ATOM 334 C THR B 25 -1.208 -8.460 2.491 1.00 0.35 C ATOM 335 O THR B 25 -0.452 -8.821 1.590 1.00 0.37 O ATOM 336 CB THR B 25 -1.991 -10.068 4.254 1.00 0.59 C ATOM 337 OG1 THR B 25 -1.832 -10.459 5.626 1.00 0.72 O ATOM 338 CG2 THR B 25 -1.777 -11.272 3.351 1.00 0.64 C ATOM 0 H THR B 25 -1.921 -7.951 5.521 1.00 0.42 H new ATOM 0 HA THR B 25 0.020 -9.324 4.009 1.00 0.46 H new ATOM 0 HB THR B 25 -3.001 -9.695 4.086 1.00 0.59 H new ATOM 0 HG1 THR B 25 -2.466 -11.176 5.837 1.00 0.72 H new ATOM 0 HG21 THR B 25 -2.495 -12.051 3.607 1.00 0.64 H new ATOM 0 HG22 THR B 25 -1.918 -10.977 2.311 1.00 0.64 H new ATOM 0 HG23 THR B 25 -0.765 -11.653 3.486 1.00 0.64 H new ATOM 346 N CYS B 26 -2.225 -7.629 2.284 1.00 0.30 N ATOM 347 CA CYS B 26 -2.509 -7.084 0.960 1.00 0.28 C ATOM 348 C CYS B 26 -1.348 -6.206 0.484 1.00 0.22 C ATOM 349 O CYS B 26 -1.016 -6.188 -0.699 1.00 0.25 O ATOM 350 CB CYS B 26 -3.823 -6.293 0.990 1.00 0.41 C ATOM 351 SG CYS B 26 -5.228 -7.260 1.603 1.00 0.59 S ATOM 0 H CYS B 26 -2.865 -7.318 3.015 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.619 -7.906 0.253 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.695 -5.412 1.619 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -4.047 -5.936 -0.015 1.00 0.41 H new ATOM 0 HG CYS B 26 -5.776 -6.641 2.607 1.00 0.59 H new ATOM 356 N SER B 27 -0.727 -5.504 1.426 1.00 0.19 N ATOM 357 CA SER B 27 0.431 -4.663 1.141 1.00 0.20 C ATOM 358 C SER B 27 1.637 -5.505 0.734 1.00 0.24 C ATOM 359 O SER B 27 2.548 -5.023 0.063 1.00 0.33 O ATOM 360 CB SER B 27 0.776 -3.815 2.366 1.00 0.24 C ATOM 361 OG SER B 27 1.885 -2.968 2.114 1.00 1.21 O ATOM 0 H SER B 27 -1.011 -5.501 2.406 1.00 0.19 H new ATOM 0 HA SER B 27 0.177 -4.008 0.308 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.087 -3.212 2.648 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.999 -4.467 3.211 1.00 0.24 H new ATOM 0 HG SER B 27 2.462 -2.941 2.905 1.00 1.21 H new ATOM 367 N ARG B 28 1.653 -6.761 1.145 1.00 0.23 N ATOM 368 CA ARG B 28 2.732 -7.651 0.768 1.00 0.29 C ATOM 369 C ARG B 28 2.551 -8.104 -0.676 1.00 0.25 C ATOM 370 O ARG B 28 3.522 -8.294 -1.409 1.00 0.32 O ATOM 371 CB ARG B 28 2.792 -8.858 1.708 1.00 0.41 C ATOM 372 CG ARG B 28 3.922 -9.819 1.384 1.00 1.16 C ATOM 373 CD ARG B 28 3.914 -11.030 2.300 1.00 1.29 C ATOM 374 NE ARG B 28 4.975 -11.969 1.948 1.00 1.92 N ATOM 375 CZ ARG B 28 5.048 -13.222 2.392 1.00 2.37 C ATOM 376 NH1 ARG B 28 4.143 -13.685 3.244 1.00 2.25 N ATOM 377 NH2 ARG B 28 6.039 -14.006 1.989 1.00 3.35 N ATOM 0 H ARG B 28 0.936 -7.183 1.735 1.00 0.23 H new ATOM 0 HA ARG B 28 3.676 -7.112 0.852 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.907 -8.506 2.733 1.00 0.41 H new ATOM 0 HB3 ARG B 28 1.844 -9.394 1.660 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.834 -10.147 0.348 1.00 1.16 H new ATOM 0 HG3 ARG B 28 4.877 -9.301 1.475 1.00 1.16 H new ATOM 0 HD2 ARG B 28 4.039 -10.707 3.334 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.947 -11.530 2.237 1.00 1.29 H new ATOM 0 HE ARG B 28 5.710 -11.643 1.320 1.00 1.92 H new ATOM 0 HH11 ARG B 28 3.386 -13.080 3.562 1.00 2.25 H new ATOM 0 HH12 ARG B 28 4.204 -14.646 3.581 1.00 2.25 H new ATOM 0 HH21 ARG B 28 6.741 -13.648 1.341 1.00 3.35 H new ATOM 0 HH22 ARG B 28 6.099 -14.967 2.327 1.00 3.35 H new ATOM 391 N VAL B 29 1.299 -8.241 -1.086 1.00 0.21 N ATOM 392 CA VAL B 29 0.985 -8.712 -2.423 1.00 0.22 C ATOM 393 C VAL B 29 0.949 -7.559 -3.424 1.00 0.20 C ATOM 394 O VAL B 29 1.597 -7.615 -4.467 1.00 0.24 O ATOM 395 CB VAL B 29 -0.363 -9.466 -2.457 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.653 -9.991 -3.854 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.366 -10.609 -1.452 1.00 0.30 C ATOM 0 H VAL B 29 0.484 -8.032 -0.510 1.00 0.21 H new ATOM 0 HA VAL B 29 1.779 -9.403 -2.707 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.149 -8.762 -2.183 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.607 -10.518 -3.854 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.700 -9.157 -4.554 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.140 -10.675 -4.157 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.324 -11.127 -1.492 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.434 -11.308 -1.694 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.210 -10.212 -0.449 1.00 0.30 H new ATOM 407 N PHE B 30 0.215 -6.505 -3.096 1.00 0.18 N ATOM 408 CA PHE B 30 0.033 -5.388 -4.018 1.00 0.21 C ATOM 409 C PHE B 30 0.648 -4.117 -3.450 1.00 0.18 C ATOM 410 O PHE B 30 0.009 -3.070 -3.439 1.00 0.21 O ATOM 411 CB PHE B 30 -1.456 -5.141 -4.299 1.00 0.25 C ATOM 412 CG PHE B 30 -2.199 -6.322 -4.860 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.928 -6.794 -6.136 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.180 -6.951 -4.111 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.621 -7.873 -6.650 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.875 -8.031 -4.621 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.594 -8.493 -5.891 1.00 0.53 C ATOM 0 H PHE B 30 -0.264 -6.398 -2.202 1.00 0.18 H new ATOM 0 HA PHE B 30 0.533 -5.650 -4.950 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.940 -4.833 -3.372 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.546 -4.309 -4.997 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.168 -6.313 -6.734 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.404 -6.593 -3.117 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.402 -8.231 -7.645 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.637 -8.513 -4.027 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.134 -9.338 -6.291 1.00 0.53 H new ATOM 427 N HIS B 31 1.892 -4.215 -3.003 1.00 0.18 N ATOM 428 CA HIS B 31 2.573 -3.101 -2.343 1.00 0.19 C ATOM 429 C HIS B 31 2.537 -1.836 -3.193 1.00 0.22 C ATOM 430 O HIS B 31 2.125 -0.783 -2.723 1.00 0.25 O ATOM 431 CB HIS B 31 4.022 -3.486 -2.042 1.00 0.23 C ATOM 432 CG HIS B 31 4.770 -2.490 -1.203 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.508 -2.260 0.130 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.835 -1.709 -1.516 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.406 -1.365 0.579 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.240 -1.001 -0.383 1.00 0.32 N ATOM 0 H HIS B 31 2.457 -5.060 -3.085 1.00 0.18 H new ATOM 0 HA HIS B 31 2.047 -2.891 -1.412 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.030 -4.450 -1.533 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.553 -3.619 -2.985 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.765 -2.692 0.679 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.297 -1.645 -2.490 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.442 -0.992 1.592 1.00 0.31 H new ATOM 444 N GLU B 32 2.909 -1.964 -4.458 1.00 0.27 N ATOM 445 CA GLU B 32 3.027 -0.811 -5.343 1.00 0.34 C ATOM 446 C GLU B 32 1.676 -0.150 -5.555 1.00 0.35 C ATOM 447 O GLU B 32 1.567 1.077 -5.596 1.00 0.41 O ATOM 448 CB GLU B 32 3.620 -1.231 -6.686 1.00 0.42 C ATOM 449 CG GLU B 32 5.092 -1.590 -6.609 1.00 0.77 C ATOM 450 CD GLU B 32 5.942 -0.409 -6.201 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.365 0.359 -7.086 1.00 1.50 O ATOM 452 OE2 GLU B 32 6.197 -0.246 -4.989 1.00 2.31 O ATOM 0 H GLU B 32 3.135 -2.856 -4.897 1.00 0.27 H new ATOM 0 HA GLU B 32 3.693 -0.089 -4.871 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.064 -2.087 -7.068 1.00 0.42 H new ATOM 0 HB3 GLU B 32 3.488 -0.420 -7.402 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.231 -2.401 -5.894 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.426 -1.960 -7.578 1.00 0.77 H new ATOM 459 N ASP B 33 0.648 -0.974 -5.666 1.00 0.32 N ATOM 460 CA ASP B 33 -0.702 -0.488 -5.897 1.00 0.36 C ATOM 461 C ASP B 33 -1.301 0.055 -4.611 1.00 0.33 C ATOM 462 O ASP B 33 -2.192 0.900 -4.639 1.00 0.39 O ATOM 463 CB ASP B 33 -1.591 -1.600 -6.454 1.00 0.38 C ATOM 464 CG ASP B 33 -1.075 -2.166 -7.756 1.00 1.02 C ATOM 465 OD1 ASP B 33 -1.129 -1.457 -8.782 1.00 1.51 O ATOM 466 OD2 ASP B 33 -0.613 -3.326 -7.763 1.00 1.80 O ATOM 0 H ASP B 33 0.724 -1.989 -5.599 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.648 0.317 -6.630 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.666 -2.402 -5.719 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.598 -1.212 -6.606 1.00 0.38 H new ATOM 471 N CYS B 34 -0.799 -0.430 -3.482 1.00 0.27 N ATOM 472 CA CYS B 34 -1.267 0.011 -2.173 1.00 0.30 C ATOM 473 C CYS B 34 -0.811 1.435 -1.865 1.00 0.44 C ATOM 474 O CYS B 34 -1.262 2.045 -0.894 1.00 0.65 O ATOM 475 CB CYS B 34 -0.770 -0.940 -1.083 1.00 0.33 C ATOM 476 SG CYS B 34 -1.716 -2.489 -0.949 1.00 1.14 S ATOM 0 H CYS B 34 -0.062 -1.134 -3.447 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.357 0.001 -2.192 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.275 -1.182 -1.278 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -0.804 -0.423 -0.124 1.00 0.33 H new ATOM 481 N HIS B 35 0.097 1.950 -2.684 1.00 0.39 N ATOM 482 CA HIS B 35 0.557 3.327 -2.554 1.00 0.50 C ATOM 483 C HIS B 35 -0.116 4.212 -3.596 1.00 0.65 C ATOM 484 O HIS B 35 0.249 5.377 -3.771 1.00 0.78 O ATOM 485 CB HIS B 35 2.075 3.405 -2.714 1.00 0.43 C ATOM 486 CG HIS B 35 2.828 2.729 -1.612 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.152 3.331 -0.414 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.293 1.461 -1.530 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.796 2.425 0.335 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.903 1.269 -0.300 1.00 0.32 N ATOM 0 H HIS B 35 0.531 1.433 -3.448 1.00 0.39 H new ATOM 0 HA HIS B 35 0.289 3.682 -1.559 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.356 2.953 -3.665 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.374 4.452 -2.758 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.940 4.292 -0.146 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.203 0.713 -2.304 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.178 2.614 1.327 1.00 0.35 H new ATOM 498 N ILE B 36 -1.079 3.639 -4.302 1.00 0.84 N ATOM 499 CA ILE B 36 -1.824 4.351 -5.328 1.00 1.05 C ATOM 500 C ILE B 36 -3.317 4.276 -5.016 1.00 1.43 C ATOM 501 O ILE B 36 -3.853 3.187 -4.824 1.00 1.74 O ATOM 502 CB ILE B 36 -1.562 3.748 -6.729 1.00 1.38 C ATOM 503 CG1 ILE B 36 -0.060 3.744 -7.035 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.324 4.517 -7.799 1.00 1.85 C ATOM 505 CD1 ILE B 36 0.295 3.126 -8.372 1.00 1.59 C ATOM 0 H ILE B 36 -1.366 2.668 -4.180 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.493 5.389 -5.333 1.00 1.05 H new ATOM 0 HB ILE B 36 -1.920 2.718 -6.732 1.00 1.38 H new ATOM 0 HG12 ILE B 36 0.308 4.770 -7.011 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.460 3.201 -6.246 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -2.125 4.076 -8.776 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.393 4.469 -7.590 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -2.001 5.558 -7.799 1.00 1.85 H new ATOM 0 HD11 ILE B 36 1.375 3.161 -8.514 1.00 1.59 H new ATOM 0 HD12 ILE B 36 -0.040 2.089 -8.394 1.00 1.59 H new ATOM 0 HD13 ILE B 36 -0.194 3.682 -9.171 1.00 1.59 H new ATOM 517 N PRO B 37 -4.020 5.418 -4.961 1.00 1.52 N ATOM 518 CA PRO B 37 -3.447 6.744 -5.237 1.00 1.26 C ATOM 519 C PRO B 37 -2.513 7.227 -4.129 1.00 1.31 C ATOM 520 O PRO B 37 -2.679 6.866 -2.963 1.00 1.67 O ATOM 521 CB PRO B 37 -4.685 7.645 -5.320 1.00 1.57 C ATOM 522 CG PRO B 37 -5.690 6.974 -4.446 1.00 1.96 C ATOM 523 CD PRO B 37 -5.451 5.498 -4.611 1.00 2.02 C ATOM 0 HA PRO B 37 -2.833 6.742 -6.138 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.466 8.654 -4.972 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -5.045 7.733 -6.345 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -5.569 7.277 -3.406 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.705 7.242 -4.739 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.671 4.951 -3.694 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -6.080 5.075 -5.394 1.00 2.02 H new ATOM 531 N PRO B 38 -1.505 8.039 -4.491 1.00 1.27 N ATOM 532 CA PRO B 38 -0.559 8.607 -3.528 1.00 1.71 C ATOM 533 C PRO B 38 -1.259 9.490 -2.503 1.00 1.99 C ATOM 534 O PRO B 38 -2.134 10.288 -2.853 1.00 1.85 O ATOM 535 CB PRO B 38 0.397 9.439 -4.391 1.00 1.88 C ATOM 536 CG PRO B 38 -0.334 9.671 -5.671 1.00 1.65 C ATOM 537 CD PRO B 38 -1.211 8.463 -5.869 1.00 1.19 C ATOM 0 HA PRO B 38 -0.051 7.834 -2.951 1.00 1.71 H new ATOM 0 HB2 PRO B 38 0.648 10.381 -3.904 1.00 1.88 H new ATOM 0 HB3 PRO B 38 1.334 8.910 -4.563 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.930 10.582 -5.621 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.361 9.790 -6.502 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -2.120 8.709 -6.418 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.701 7.681 -6.432 1.00 1.19 H new ATOM 545 N VAL B 39 -0.863 9.333 -1.243 1.00 2.53 N ATOM 546 CA VAL B 39 -1.488 10.045 -0.134 1.00 2.92 C ATOM 547 C VAL B 39 -1.496 11.556 -0.365 1.00 2.94 C ATOM 548 O VAL B 39 -0.464 12.163 -0.668 1.00 3.39 O ATOM 549 CB VAL B 39 -0.800 9.708 1.213 1.00 3.68 C ATOM 550 CG1 VAL B 39 0.673 10.085 1.205 1.00 4.52 C ATOM 551 CG2 VAL B 39 -1.522 10.380 2.370 1.00 3.96 C ATOM 0 H VAL B 39 -0.104 8.712 -0.963 1.00 2.53 H new ATOM 0 HA VAL B 39 -2.523 9.707 -0.084 1.00 2.92 H new ATOM 0 HB VAL B 39 -0.859 8.628 1.348 1.00 3.68 H new ATOM 0 HG11 VAL B 39 1.118 9.833 2.167 1.00 4.52 H new ATOM 0 HG12 VAL B 39 1.184 9.537 0.414 1.00 4.52 H new ATOM 0 HG13 VAL B 39 0.774 11.156 1.028 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -1.022 10.130 3.306 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -1.508 11.461 2.229 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -2.554 10.032 2.406 1.00 3.96 H new ATOM 561 N GLU B 40 -2.677 12.148 -0.252 1.00 2.65 N ATOM 562 CA GLU B 40 -2.848 13.577 -0.459 1.00 2.74 C ATOM 563 C GLU B 40 -3.855 14.146 0.541 1.00 3.10 C ATOM 564 O GLU B 40 -3.591 15.157 1.190 1.00 3.45 O ATOM 565 CB GLU B 40 -3.315 13.851 -1.893 1.00 2.44 C ATOM 566 CG GLU B 40 -3.455 15.328 -2.218 1.00 2.64 C ATOM 567 CD GLU B 40 -2.120 16.034 -2.341 1.00 2.87 C ATOM 568 OE1 GLU B 40 -1.554 16.427 -1.296 1.00 3.47 O ATOM 569 OE2 GLU B 40 -1.628 16.197 -3.478 1.00 2.98 O ATOM 0 H GLU B 40 -3.538 11.654 -0.016 1.00 2.65 H new ATOM 0 HA GLU B 40 -1.888 14.068 -0.301 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -2.607 13.401 -2.589 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -4.275 13.360 -2.053 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -4.006 15.439 -3.152 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -4.046 15.812 -1.440 1.00 2.64 H new ATOM 576 N ALA B 41 -5.005 13.490 0.668 1.00 3.25 N ATOM 577 CA ALA B 41 -6.048 13.954 1.575 1.00 3.66 C ATOM 578 C ALA B 41 -6.740 12.783 2.260 1.00 3.50 C ATOM 579 O ALA B 41 -6.931 12.789 3.476 1.00 3.77 O ATOM 580 CB ALA B 41 -7.064 14.809 0.832 1.00 4.09 C ATOM 0 H ALA B 41 -5.237 12.639 0.156 1.00 3.25 H new ATOM 0 HA ALA B 41 -5.575 14.565 2.344 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -7.834 15.145 1.527 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -6.563 15.675 0.398 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -7.524 14.220 0.038 1.00 4.09 H new ATOM 586 N GLU B 42 -7.108 11.779 1.477 1.00 3.29 N ATOM 587 CA GLU B 42 -7.767 10.594 2.014 1.00 3.23 C ATOM 588 C GLU B 42 -6.752 9.672 2.669 1.00 2.80 C ATOM 589 O GLU B 42 -6.302 8.693 2.070 1.00 3.07 O ATOM 590 CB GLU B 42 -8.519 9.845 0.911 1.00 3.77 C ATOM 591 CG GLU B 42 -9.721 10.602 0.378 1.00 4.31 C ATOM 592 CD GLU B 42 -10.806 10.772 1.421 1.00 4.93 C ATOM 593 OE1 GLU B 42 -10.715 11.721 2.231 1.00 5.32 O ATOM 594 OE2 GLU B 42 -11.754 9.958 1.438 1.00 5.23 O ATOM 0 H GLU B 42 -6.962 11.760 0.468 1.00 3.29 H new ATOM 0 HA GLU B 42 -8.486 10.918 2.766 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -7.834 9.641 0.088 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -8.849 8.881 1.297 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -9.402 11.583 0.026 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -10.128 10.072 -0.483 1.00 4.31 H new ATOM 601 N ARG B 43 -6.386 9.996 3.898 1.00 2.49 N ATOM 602 CA ARG B 43 -5.409 9.215 4.632 1.00 2.34 C ATOM 603 C ARG B 43 -6.112 8.137 5.441 1.00 2.04 C ATOM 604 O ARG B 43 -6.457 8.339 6.607 1.00 2.30 O ATOM 605 CB ARG B 43 -4.581 10.112 5.548 1.00 2.80 C ATOM 606 CG ARG B 43 -4.014 11.337 4.852 1.00 3.35 C ATOM 607 CD ARG B 43 -2.861 11.940 5.637 1.00 4.31 C ATOM 608 NE ARG B 43 -3.236 12.285 7.009 1.00 4.98 N ATOM 609 CZ ARG B 43 -2.604 11.827 8.091 1.00 5.90 C ATOM 610 NH1 ARG B 43 -1.633 10.928 7.969 1.00 6.19 N ATOM 611 NH2 ARG B 43 -2.965 12.249 9.298 1.00 6.74 N ATOM 0 H ARG B 43 -6.754 10.799 4.409 1.00 2.49 H new ATOM 0 HA ARG B 43 -4.734 8.741 3.920 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -5.202 10.435 6.384 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -3.760 9.530 5.967 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -3.672 11.064 3.854 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.800 12.082 4.727 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -2.031 11.234 5.657 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -2.506 12.834 5.125 1.00 4.31 H new ATOM 0 HE ARG B 43 -4.028 12.913 7.146 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -1.368 10.585 7.045 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -1.152 10.581 8.799 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -3.725 12.922 9.397 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -2.482 11.899 10.126 1.00 6.74 H new ATOM 625 N THR B 44 -6.349 7.001 4.808 1.00 1.74 N ATOM 626 CA THR B 44 -7.080 5.921 5.442 1.00 1.49 C ATOM 627 C THR B 44 -6.289 4.610 5.408 1.00 1.26 C ATOM 628 O THR B 44 -6.522 3.759 4.549 1.00 1.13 O ATOM 629 CB THR B 44 -8.444 5.712 4.753 1.00 1.47 C ATOM 630 OG1 THR B 44 -8.248 5.460 3.354 1.00 1.56 O ATOM 631 CG2 THR B 44 -9.336 6.932 4.927 1.00 1.71 C ATOM 0 H THR B 44 -6.045 6.804 3.855 1.00 1.74 H new ATOM 0 HA THR B 44 -7.236 6.204 6.483 1.00 1.49 H new ATOM 0 HB THR B 44 -8.932 4.856 5.218 1.00 1.47 H new ATOM 0 HG1 THR B 44 -7.565 4.767 3.239 1.00 1.56 H new ATOM 0 HG21 THR B 44 -10.291 6.758 4.432 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.505 7.111 5.989 1.00 1.71 H new ATOM 0 HG23 THR B 44 -8.852 7.803 4.485 1.00 1.71 H new ATOM 639 N PRO B 45 -5.342 4.425 6.341 1.00 1.32 N ATOM 640 CA PRO B 45 -4.528 3.203 6.417 1.00 1.21 C ATOM 641 C PRO B 45 -5.348 1.989 6.855 1.00 1.05 C ATOM 642 O PRO B 45 -4.902 0.846 6.745 1.00 1.03 O ATOM 643 CB PRO B 45 -3.459 3.532 7.471 1.00 1.51 C ATOM 644 CG PRO B 45 -3.545 5.011 7.677 1.00 1.74 C ATOM 645 CD PRO B 45 -4.967 5.390 7.381 1.00 1.61 C ATOM 0 HA PRO B 45 -4.112 2.938 5.445 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.646 2.994 8.401 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.466 3.240 7.128 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.275 5.279 8.698 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -2.856 5.537 7.017 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.602 5.304 8.263 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.048 6.418 7.029 1.00 1.61 H new ATOM 653 N TRP B 46 -6.549 2.249 7.350 1.00 1.03 N ATOM 654 CA TRP B 46 -7.448 1.192 7.795 1.00 1.02 C ATOM 655 C TRP B 46 -8.462 0.857 6.706 1.00 0.92 C ATOM 656 O TRP B 46 -9.317 -0.009 6.880 1.00 1.16 O ATOM 657 CB TRP B 46 -8.172 1.617 9.079 1.00 1.17 C ATOM 658 CG TRP B 46 -8.867 2.940 8.955 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.119 3.162 8.459 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.351 4.225 9.326 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.410 4.502 8.498 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.342 5.175 9.026 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.146 4.664 9.885 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.168 6.536 9.264 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -6.975 6.015 10.120 1.00 1.96 C ATOM 666 CH2 TRP B 46 -7.979 6.936 9.810 1.00 2.19 C ATOM 0 H TRP B 46 -6.927 3.191 7.455 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.856 0.301 8.003 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.903 0.854 9.346 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.451 1.668 9.895 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.783 2.395 8.090 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.282 4.928 8.184 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.364 3.960 10.128 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -9.943 7.250 9.026 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.049 6.365 10.551 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -7.813 7.985 10.005 1.00 2.19 H new ATOM 677 N ASN B 47 -8.360 1.553 5.585 1.00 0.78 N ATOM 678 CA ASN B 47 -9.262 1.326 4.468 1.00 0.85 C ATOM 679 C ASN B 47 -8.500 0.700 3.315 1.00 0.71 C ATOM 680 O ASN B 47 -7.725 1.373 2.637 1.00 0.73 O ATOM 681 CB ASN B 47 -9.921 2.632 4.004 1.00 1.10 C ATOM 682 CG ASN B 47 -10.907 2.408 2.865 1.00 1.54 C ATOM 683 OD1 ASN B 47 -12.095 2.192 3.095 1.00 1.79 O ATOM 684 ND2 ASN B 47 -10.426 2.449 1.626 1.00 2.31 N ATOM 0 H ASN B 47 -7.662 2.279 5.425 1.00 0.78 H new ATOM 0 HA ASN B 47 -10.050 0.651 4.802 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.439 3.094 4.845 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.150 3.331 3.682 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -11.048 2.299 0.832 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -9.435 2.631 1.470 1.00 2.31 H new ATOM 691 N CYS B 48 -8.721 -0.581 3.098 1.00 0.60 N ATOM 692 CA CYS B 48 -8.034 -1.298 2.044 1.00 0.48 C ATOM 693 C CYS B 48 -8.835 -1.200 0.757 1.00 0.49 C ATOM 694 O CYS B 48 -9.982 -1.636 0.693 1.00 0.54 O ATOM 695 CB CYS B 48 -7.872 -2.757 2.471 1.00 0.43 C ATOM 696 SG CYS B 48 -6.943 -3.833 1.348 1.00 0.35 S ATOM 0 H CYS B 48 -9.373 -1.148 3.640 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.050 -0.864 1.868 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.381 -2.775 3.444 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.865 -3.184 2.608 1.00 0.43 H new ATOM 0 HG CYS B 48 -7.447 -5.031 1.379 1.00 0.35 H new ATOM 701 N ILE B 49 -8.213 -0.652 -0.272 1.00 0.48 N ATOM 702 CA ILE B 49 -8.891 -0.433 -1.542 1.00 0.53 C ATOM 703 C ILE B 49 -9.211 -1.749 -2.243 1.00 0.46 C ATOM 704 O ILE B 49 -10.194 -1.845 -2.976 1.00 0.51 O ATOM 705 CB ILE B 49 -8.079 0.488 -2.486 1.00 0.63 C ATOM 706 CG1 ILE B 49 -6.587 0.140 -2.445 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.298 1.951 -2.120 1.00 0.78 C ATOM 708 CD1 ILE B 49 -5.748 0.935 -3.424 1.00 0.68 C ATOM 0 H ILE B 49 -7.239 -0.350 -0.255 1.00 0.48 H new ATOM 0 HA ILE B 49 -9.828 0.070 -1.305 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.434 0.327 -3.504 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.211 0.311 -1.436 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.465 -0.923 -2.655 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -7.720 2.585 -2.793 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -9.357 2.194 -2.212 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -7.974 2.122 -1.093 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -4.704 0.634 -3.337 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.097 0.746 -4.439 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -5.839 1.998 -3.201 1.00 0.68 H new ATOM 720 N PHE B 50 -8.399 -2.770 -1.996 1.00 0.40 N ATOM 721 CA PHE B 50 -8.601 -4.066 -2.634 1.00 0.44 C ATOM 722 C PHE B 50 -9.678 -4.873 -1.907 1.00 0.49 C ATOM 723 O PHE B 50 -10.498 -5.539 -2.534 1.00 0.65 O ATOM 724 CB PHE B 50 -7.284 -4.840 -2.731 1.00 0.48 C ATOM 725 CG PHE B 50 -6.331 -4.230 -3.718 1.00 0.42 C ATOM 726 CD1 PHE B 50 -6.349 -4.621 -5.047 1.00 0.49 C ATOM 727 CD2 PHE B 50 -5.401 -3.282 -3.315 1.00 0.55 C ATOM 728 CE1 PHE B 50 -5.461 -4.083 -5.952 1.00 0.59 C ATOM 729 CE2 PHE B 50 -4.512 -2.739 -4.219 1.00 0.69 C ATOM 730 CZ PHE B 50 -4.600 -3.065 -5.549 1.00 0.67 C ATOM 0 H PHE B 50 -7.600 -2.727 -1.363 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.954 -3.893 -3.651 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.813 -4.874 -1.749 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -7.492 -5.870 -3.020 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -7.068 -5.356 -5.377 1.00 0.49 H new ATOM 0 HD2 PHE B 50 -5.373 -2.966 -2.283 1.00 0.55 H new ATOM 0 HE1 PHE B 50 -5.432 -4.448 -6.968 1.00 0.59 H new ATOM 0 HE2 PHE B 50 -3.746 -2.057 -3.880 1.00 0.69 H new ATOM 0 HZ PHE B 50 -4.005 -2.536 -6.279 1.00 0.67 H new ATOM 740 N CYS B 51 -9.682 -4.794 -0.577 1.00 0.43 N ATOM 741 CA CYS B 51 -10.666 -5.511 0.236 1.00 0.54 C ATOM 742 C CYS B 51 -12.055 -4.893 0.118 1.00 0.72 C ATOM 743 O CYS B 51 -13.055 -5.554 0.386 1.00 0.99 O ATOM 744 CB CYS B 51 -10.248 -5.577 1.711 1.00 0.44 C ATOM 745 SG CYS B 51 -9.020 -6.857 2.087 1.00 0.48 S ATOM 0 H CYS B 51 -9.015 -4.241 -0.039 1.00 0.43 H new ATOM 0 HA CYS B 51 -10.706 -6.527 -0.156 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.846 -4.608 2.005 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -11.135 -5.752 2.320 1.00 0.44 H new ATOM 0 HG CYS B 51 -8.166 -6.398 2.953 1.00 0.48 H new ATOM 750 N ARG B 52 -12.126 -3.632 -0.292 1.00 0.70 N ATOM 751 CA ARG B 52 -13.400 -2.929 -0.305 1.00 0.95 C ATOM 752 C ARG B 52 -13.947 -2.865 -1.724 1.00 1.06 C ATOM 753 O ARG B 52 -15.060 -2.399 -1.951 1.00 1.24 O ATOM 754 CB ARG B 52 -13.264 -1.513 0.267 1.00 1.08 C ATOM 755 CG ARG B 52 -12.848 -1.471 1.730 1.00 1.39 C ATOM 756 CD ARG B 52 -13.809 -2.254 2.614 1.00 1.65 C ATOM 757 NE ARG B 52 -15.187 -1.779 2.490 1.00 2.26 N ATOM 758 CZ ARG B 52 -16.220 -2.309 3.147 1.00 2.98 C ATOM 759 NH1 ARG B 52 -16.033 -3.329 3.978 1.00 3.10 N ATOM 760 NH2 ARG B 52 -17.440 -1.818 2.971 1.00 4.00 N ATOM 0 H ARG B 52 -11.329 -3.084 -0.615 1.00 0.70 H new ATOM 0 HA ARG B 52 -14.094 -3.483 0.327 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.532 -0.963 -0.324 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.217 -0.995 0.156 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -11.843 -1.880 1.834 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -12.807 -0.435 2.067 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -13.765 -3.310 2.348 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -13.491 -2.173 3.653 1.00 1.65 H new ATOM 0 HE ARG B 52 -15.369 -0.995 1.863 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -15.097 -3.710 4.116 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -16.826 -3.731 4.478 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -17.588 -1.036 2.334 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -18.230 -2.223 3.473 1.00 4.00 H new ATOM 774 N MET B 53 -13.165 -3.354 -2.681 1.00 1.05 N ATOM 775 CA MET B 53 -13.588 -3.345 -4.079 1.00 1.25 C ATOM 776 C MET B 53 -14.386 -4.606 -4.392 1.00 1.89 C ATOM 777 O MET B 53 -14.729 -4.874 -5.544 1.00 2.26 O ATOM 778 CB MET B 53 -12.387 -3.228 -5.029 1.00 1.60 C ATOM 779 CG MET B 53 -11.600 -4.516 -5.210 1.00 2.25 C ATOM 780 SD MET B 53 -10.185 -4.317 -6.309 1.00 3.15 S ATOM 781 CE MET B 53 -9.599 -6.006 -6.414 1.00 3.89 C ATOM 0 H MET B 53 -12.243 -3.758 -2.518 1.00 1.05 H new ATOM 0 HA MET B 53 -14.221 -2.471 -4.233 1.00 1.25 H new ATOM 0 HB2 MET B 53 -12.742 -2.894 -6.004 1.00 1.60 H new ATOM 0 HB3 MET B 53 -11.716 -2.456 -4.652 1.00 1.60 H new ATOM 0 HG2 MET B 53 -11.253 -4.865 -4.237 1.00 2.25 H new ATOM 0 HG3 MET B 53 -12.259 -5.287 -5.609 1.00 2.25 H new ATOM 0 HE1 MET B 53 -8.723 -6.048 -7.062 1.00 3.89 H new ATOM 0 HE2 MET B 53 -9.332 -6.361 -5.419 1.00 3.89 H new ATOM 0 HE3 MET B 53 -10.385 -6.639 -6.826 1.00 3.89 H new