USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 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 -131:sc= 0.707 USER MOD Set 1.2: B 26 CYS SG : rot 171:sc= 0.361 USER MOD Set 1.3: B 48 CYS SG : rot 153:sc= 1.7 USER MOD Set 1.4: B 51 CYS SG : rot 37:sc= 0.643 USER MOD Set 2.1: B 11 CYS SG : rot -146:sc= 1.53 USER MOD Set 2.2: B 14 CYS SG : rot 180:sc= -0.0825 USER MOD Set 2.3: B 31 HIS : no HD1:sc= 0 K(o=-2.4,f=-0.25) USER MOD Set 2.4: B 35 HIS : no HE2:sc= -3.86! C(o=-2.4!,f=-0.25!) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 SER OG : rot 74:sc= -1.49! USER MOD Single : B 44 THR OG1 : rot 31:sc= -0.395 USER MOD Single : B 47 ASN : amide:sc= 1.01 K(o=1,f=-4.5!) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU B 8 10.833 -2.163 1.185 1.00 1.35 N ATOM 100 CA LEU B 8 10.523 -0.769 0.909 1.00 1.05 C ATOM 101 C LEU B 8 11.730 -0.071 0.300 1.00 0.94 C ATOM 102 O LEU B 8 11.723 1.139 0.085 1.00 1.20 O ATOM 103 CB LEU B 8 10.056 -0.037 2.180 1.00 1.07 C ATOM 104 CG LEU B 8 11.134 0.289 3.226 1.00 1.19 C ATOM 105 CD1 LEU B 8 10.545 1.132 4.344 1.00 1.32 C ATOM 106 CD2 LEU B 8 11.752 -0.974 3.805 1.00 1.43 C ATOM 0 HA LEU B 8 9.703 -0.741 0.191 1.00 1.05 H new ATOM 0 HB2 LEU B 8 9.581 0.897 1.879 1.00 1.07 H new ATOM 0 HB3 LEU B 8 9.289 -0.645 2.660 1.00 1.07 H new ATOM 0 HG LEU B 8 11.921 0.851 2.723 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.319 1.356 5.078 1.00 1.32 H new ATOM 0 HD12 LEU B 8 10.156 2.063 3.932 1.00 1.32 H new ATOM 0 HD13 LEU B 8 9.736 0.583 4.826 1.00 1.32 H new ATOM 0 HD21 LEU B 8 12.510 -0.704 4.541 1.00 1.43 H new ATOM 0 HD22 LEU B 8 10.977 -1.571 4.285 1.00 1.43 H new ATOM 0 HD23 LEU B 8 12.213 -1.553 3.005 1.00 1.43 H new ATOM 118 N ASP B 9 12.751 -0.855 -0.003 1.00 0.94 N ATOM 119 CA ASP B 9 13.976 -0.328 -0.589 1.00 1.23 C ATOM 120 C ASP B 9 13.735 0.061 -2.041 1.00 1.14 C ATOM 121 O ASP B 9 14.359 0.983 -2.569 1.00 1.47 O ATOM 122 CB ASP B 9 15.102 -1.362 -0.496 1.00 1.62 C ATOM 123 CG ASP B 9 15.491 -1.672 0.935 1.00 2.10 C ATOM 124 OD1 ASP B 9 16.271 -0.896 1.526 1.00 2.46 O ATOM 125 OD2 ASP B 9 15.016 -2.688 1.481 1.00 2.61 O ATOM 0 H ASP B 9 12.757 -1.864 0.147 1.00 0.94 H new ATOM 0 HA ASP B 9 14.276 0.559 -0.032 1.00 1.23 H new ATOM 0 HB2 ASP B 9 14.788 -2.281 -0.991 1.00 1.62 H new ATOM 0 HB3 ASP B 9 15.975 -0.993 -1.034 1.00 1.62 H new ATOM 130 N GLU B 10 12.813 -0.646 -2.677 1.00 0.84 N ATOM 131 CA GLU B 10 12.431 -0.349 -4.052 1.00 0.80 C ATOM 132 C GLU B 10 11.258 0.623 -4.077 1.00 0.65 C ATOM 133 O GLU B 10 10.800 1.039 -5.138 1.00 0.75 O ATOM 134 CB GLU B 10 12.056 -1.633 -4.796 1.00 0.91 C ATOM 135 CG GLU B 10 13.177 -2.658 -4.859 1.00 1.39 C ATOM 136 CD GLU B 10 12.762 -3.926 -5.577 1.00 2.01 C ATOM 137 OE1 GLU B 10 12.892 -3.986 -6.818 1.00 2.28 O ATOM 138 OE2 GLU B 10 12.309 -4.877 -4.905 1.00 2.67 O ATOM 0 H GLU B 10 12.313 -1.432 -2.262 1.00 0.84 H new ATOM 0 HA GLU B 10 13.284 0.110 -4.552 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.191 -2.084 -4.309 1.00 0.91 H new ATOM 0 HB3 GLU B 10 11.753 -1.378 -5.811 1.00 0.91 H new ATOM 0 HG2 GLU B 10 14.037 -2.221 -5.367 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.497 -2.905 -3.847 1.00 1.39 H new ATOM 145 N CYS B 11 10.783 0.982 -2.898 1.00 0.50 N ATOM 146 CA CYS B 11 9.630 1.848 -2.778 1.00 0.37 C ATOM 147 C CYS B 11 10.052 3.253 -2.371 1.00 0.30 C ATOM 148 O CYS B 11 10.247 3.536 -1.185 1.00 0.30 O ATOM 149 CB CYS B 11 8.653 1.283 -1.758 1.00 0.34 C ATOM 150 SG CYS B 11 7.078 2.167 -1.670 1.00 0.26 S ATOM 0 H CYS B 11 11.182 0.684 -2.008 1.00 0.50 H new ATOM 0 HA CYS B 11 9.139 1.901 -3.750 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.457 0.238 -1.999 1.00 0.34 H new ATOM 0 HB3 CYS B 11 9.122 1.300 -0.774 1.00 0.34 H new ATOM 0 HG CYS B 11 6.646 2.162 -0.444 1.00 0.26 H new ATOM 155 N GLU B 12 10.183 4.130 -3.349 1.00 0.31 N ATOM 156 CA GLU B 12 10.534 5.517 -3.083 1.00 0.32 C ATOM 157 C GLU B 12 9.432 6.208 -2.302 1.00 0.24 C ATOM 158 O GLU B 12 9.683 7.161 -1.569 1.00 0.27 O ATOM 159 CB GLU B 12 10.802 6.276 -4.381 1.00 0.45 C ATOM 160 CG GLU B 12 12.147 5.957 -5.009 1.00 1.12 C ATOM 161 CD GLU B 12 13.305 6.312 -4.097 1.00 1.78 C ATOM 162 OE1 GLU B 12 13.444 7.503 -3.749 1.00 2.04 O ATOM 163 OE2 GLU B 12 14.079 5.403 -3.724 1.00 2.54 O ATOM 0 H GLU B 12 10.052 3.909 -4.336 1.00 0.31 H new ATOM 0 HA GLU B 12 11.446 5.518 -2.487 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.013 6.044 -5.096 1.00 0.45 H new ATOM 0 HB3 GLU B 12 10.748 7.347 -4.183 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.190 4.895 -5.251 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.246 6.502 -5.948 1.00 1.12 H new ATOM 170 N VAL B 13 8.214 5.712 -2.434 1.00 0.23 N ATOM 171 CA VAL B 13 7.087 6.316 -1.756 1.00 0.22 C ATOM 172 C VAL B 13 7.159 6.060 -0.257 1.00 0.19 C ATOM 173 O VAL B 13 7.033 6.988 0.533 1.00 0.22 O ATOM 174 CB VAL B 13 5.751 5.814 -2.326 1.00 0.27 C ATOM 175 CG1 VAL B 13 4.586 6.448 -1.592 1.00 0.64 C ATOM 176 CG2 VAL B 13 5.670 6.111 -3.811 1.00 0.81 C ATOM 0 H VAL B 13 7.984 4.897 -3.002 1.00 0.23 H new ATOM 0 HA VAL B 13 7.138 7.391 -1.927 1.00 0.22 H new ATOM 0 HB VAL B 13 5.697 4.735 -2.184 1.00 0.27 H new ATOM 0 HG11 VAL B 13 3.649 6.080 -2.010 1.00 0.64 H new ATOM 0 HG12 VAL B 13 4.638 6.189 -0.534 1.00 0.64 H new ATOM 0 HG13 VAL B 13 4.632 7.531 -1.703 1.00 0.64 H new ATOM 0 HG21 VAL B 13 4.719 5.750 -4.203 1.00 0.81 H new ATOM 0 HG22 VAL B 13 5.744 7.187 -3.972 1.00 0.81 H new ATOM 0 HG23 VAL B 13 6.489 5.610 -4.327 1.00 0.81 H new ATOM 186 N CYS B 14 7.400 4.811 0.136 1.00 0.20 N ATOM 187 CA CYS B 14 7.596 4.493 1.552 1.00 0.22 C ATOM 188 C CYS B 14 8.803 5.249 2.087 1.00 0.22 C ATOM 189 O CYS B 14 8.837 5.666 3.245 1.00 0.28 O ATOM 190 CB CYS B 14 7.804 2.995 1.772 1.00 0.29 C ATOM 191 SG CYS B 14 6.284 2.031 1.945 1.00 0.37 S ATOM 0 H CYS B 14 7.464 4.012 -0.494 1.00 0.20 H new ATOM 0 HA CYS B 14 6.695 4.794 2.086 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.376 2.596 0.935 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.409 2.855 2.668 1.00 0.29 H new ATOM 0 HG CYS B 14 6.583 0.778 2.124 1.00 0.37 H new ATOM 196 N ARG B 15 9.778 5.438 1.213 1.00 0.22 N ATOM 197 CA ARG B 15 11.007 6.132 1.560 1.00 0.28 C ATOM 198 C ARG B 15 10.724 7.608 1.838 1.00 0.26 C ATOM 199 O ARG B 15 11.300 8.202 2.748 1.00 0.32 O ATOM 200 CB ARG B 15 12.002 5.974 0.412 1.00 0.38 C ATOM 201 CG ARG B 15 13.362 6.592 0.658 1.00 1.13 C ATOM 202 CD ARG B 15 14.277 6.353 -0.529 1.00 1.15 C ATOM 203 NE ARG B 15 15.594 6.938 -0.336 1.00 1.70 N ATOM 204 CZ ARG B 15 16.569 6.890 -1.238 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.368 6.313 -2.419 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.744 7.433 -0.962 1.00 2.84 N ATOM 0 H ARG B 15 9.740 5.116 0.246 1.00 0.22 H new ATOM 0 HA ARG B 15 11.432 5.701 2.466 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.133 4.911 0.208 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.573 6.420 -0.485 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.255 7.663 0.833 1.00 1.13 H new ATOM 0 HG3 ARG B 15 13.805 6.165 1.558 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.379 5.281 -0.696 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.823 6.774 -1.426 1.00 1.15 H new ATOM 0 HE ARG B 15 15.781 7.415 0.546 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.460 5.903 -2.638 1.00 1.61 H new ATOM 0 HH12 ARG B 15 17.122 6.280 -3.106 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.898 7.885 -0.061 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.496 7.399 -1.650 1.00 2.84 H new ATOM 220 N ASP B 16 9.820 8.188 1.057 1.00 0.24 N ATOM 221 CA ASP B 16 9.370 9.562 1.283 1.00 0.31 C ATOM 222 C ASP B 16 8.320 9.644 2.390 1.00 0.35 C ATOM 223 O ASP B 16 7.787 10.718 2.667 1.00 0.50 O ATOM 224 CB ASP B 16 8.806 10.171 -0.006 1.00 0.36 C ATOM 225 CG ASP B 16 9.886 10.681 -0.943 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.490 11.735 -0.652 1.00 1.16 O ATOM 227 OD2 ASP B 16 10.151 10.017 -1.968 1.00 2.12 O ATOM 0 H ASP B 16 9.381 7.729 0.259 1.00 0.24 H new ATOM 0 HA ASP B 16 10.243 10.132 1.599 1.00 0.31 H new ATOM 0 HB2 ASP B 16 8.208 9.421 -0.524 1.00 0.36 H new ATOM 0 HB3 ASP B 16 8.137 10.992 0.249 1.00 0.36 H new ATOM 232 N GLY B 17 8.025 8.515 3.020 1.00 0.30 N ATOM 233 CA GLY B 17 7.058 8.499 4.108 1.00 0.37 C ATOM 234 C GLY B 17 5.622 8.412 3.621 1.00 0.43 C ATOM 235 O GLY B 17 4.707 8.932 4.263 1.00 0.70 O ATOM 0 H GLY B 17 8.436 7.608 2.800 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.267 7.651 4.761 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.179 9.401 4.708 1.00 0.37 H new ATOM 239 N GLY B 18 5.435 7.779 2.472 1.00 0.29 N ATOM 240 CA GLY B 18 4.108 7.573 1.920 1.00 0.44 C ATOM 241 C GLY B 18 3.207 6.743 2.814 1.00 0.35 C ATOM 242 O GLY B 18 3.676 6.021 3.700 1.00 0.47 O ATOM 0 H GLY B 18 6.191 7.398 1.903 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.641 8.542 1.745 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.198 7.082 0.951 1.00 0.44 H new ATOM 246 N GLU B 19 1.911 6.835 2.568 1.00 0.34 N ATOM 247 CA GLU B 19 0.913 6.155 3.379 1.00 0.38 C ATOM 248 C GLU B 19 0.411 4.889 2.689 1.00 0.31 C ATOM 249 O GLU B 19 0.312 4.834 1.463 1.00 0.36 O ATOM 250 CB GLU B 19 -0.257 7.101 3.649 1.00 0.56 C ATOM 251 CG GLU B 19 0.082 8.240 4.600 1.00 0.77 C ATOM 252 CD GLU B 19 0.028 7.820 6.052 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.957 7.118 6.499 1.00 2.31 O ATOM 254 OE2 GLU B 19 -0.936 8.188 6.755 1.00 1.89 O ATOM 0 H GLU B 19 1.520 7.383 1.801 1.00 0.34 H new ATOM 0 HA GLU B 19 1.375 5.864 4.322 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.600 7.520 2.703 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -1.087 6.529 4.063 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.079 8.615 4.371 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.613 9.063 4.438 1.00 0.77 H new ATOM 261 N LEU B 20 0.100 3.880 3.485 1.00 0.34 N ATOM 262 CA LEU B 20 -0.435 2.628 2.973 1.00 0.30 C ATOM 263 C LEU B 20 -1.927 2.531 3.262 1.00 0.29 C ATOM 264 O LEU B 20 -2.359 2.701 4.402 1.00 0.36 O ATOM 265 CB LEU B 20 0.292 1.435 3.600 1.00 0.34 C ATOM 266 CG LEU B 20 1.669 1.107 3.009 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.408 0.127 3.902 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.528 0.522 1.609 1.00 0.54 C ATOM 0 H LEU B 20 0.210 3.904 4.499 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.279 2.608 1.894 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.411 1.626 4.666 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.343 0.555 3.503 1.00 0.34 H new ATOM 0 HG LEU B 20 2.240 2.033 2.947 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.383 -0.096 3.469 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.542 0.565 4.891 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.831 -0.793 3.988 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.516 0.296 1.208 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.937 -0.393 1.655 1.00 0.54 H new ATOM 0 HD23 LEU B 20 1.030 1.244 0.962 1.00 0.54 H new ATOM 280 N PHE B 21 -2.713 2.263 2.229 1.00 0.28 N ATOM 281 CA PHE B 21 -4.159 2.139 2.382 1.00 0.32 C ATOM 282 C PHE B 21 -4.576 0.683 2.194 1.00 0.27 C ATOM 283 O PHE B 21 -5.663 0.379 1.698 1.00 0.31 O ATOM 284 CB PHE B 21 -4.884 3.034 1.367 1.00 0.42 C ATOM 285 CG PHE B 21 -4.409 4.464 1.376 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.679 5.294 2.456 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.697 4.982 0.303 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.249 6.607 2.466 1.00 0.86 C ATOM 289 CE2 PHE B 21 -3.266 6.295 0.309 1.00 0.88 C ATOM 290 CZ PHE B 21 -3.520 7.100 1.394 1.00 0.95 C ATOM 0 H PHE B 21 -2.376 2.127 1.276 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.436 2.462 3.386 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.747 2.621 0.368 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.954 3.014 1.576 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.232 4.908 3.299 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -3.477 4.352 -0.546 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.480 7.247 3.305 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -2.728 6.690 -0.541 1.00 0.88 H new ATOM 0 HZ PHE B 21 -3.152 8.115 1.412 1.00 0.95 H new ATOM 300 N CYS B 22 -3.695 -0.214 2.596 1.00 0.22 N ATOM 301 CA CYS B 22 -3.902 -1.634 2.395 1.00 0.20 C ATOM 302 C CYS B 22 -3.691 -2.383 3.703 1.00 0.22 C ATOM 303 O CYS B 22 -3.019 -1.886 4.610 1.00 0.28 O ATOM 304 CB CYS B 22 -2.923 -2.145 1.333 1.00 0.25 C ATOM 305 SG CYS B 22 -3.012 -1.248 -0.245 1.00 0.61 S ATOM 0 H CYS B 22 -2.822 0.020 3.068 1.00 0.22 H new ATOM 0 HA CYS B 22 -4.924 -1.805 2.056 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -1.908 -2.072 1.724 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.119 -3.201 1.150 1.00 0.25 H new ATOM 310 N CYS B 23 -4.284 -3.564 3.814 1.00 0.22 N ATOM 311 CA CYS B 23 -4.073 -4.397 4.983 1.00 0.28 C ATOM 312 C CYS B 23 -2.775 -5.170 4.809 1.00 0.25 C ATOM 313 O CYS B 23 -2.264 -5.255 3.690 1.00 0.27 O ATOM 314 CB CYS B 23 -5.244 -5.363 5.189 1.00 0.44 C ATOM 315 SG CYS B 23 -5.268 -6.757 4.042 1.00 0.96 S ATOM 0 H CYS B 23 -4.910 -3.962 3.113 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.010 -3.762 5.867 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.208 -5.747 6.208 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.178 -4.810 5.090 1.00 0.44 H new ATOM 0 HG CYS B 23 -6.458 -6.879 3.533 1.00 0.96 H new ATOM 320 N ASP B 24 -2.261 -5.742 5.891 1.00 0.29 N ATOM 321 CA ASP B 24 -0.954 -6.411 5.875 1.00 0.36 C ATOM 322 C ASP B 24 -0.820 -7.382 4.707 1.00 0.38 C ATOM 323 O ASP B 24 0.212 -7.419 4.034 1.00 0.40 O ATOM 324 CB ASP B 24 -0.722 -7.158 7.188 1.00 0.45 C ATOM 325 CG ASP B 24 -0.688 -6.227 8.378 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.383 -5.654 8.656 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.731 -6.048 9.033 1.00 1.44 O ATOM 0 H ASP B 24 -2.728 -5.759 6.798 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.199 -5.634 5.754 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.512 -7.895 7.329 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.219 -7.706 7.131 1.00 0.45 H new ATOM 332 N THR B 25 -1.877 -8.142 4.459 1.00 0.42 N ATOM 333 CA THR B 25 -1.881 -9.133 3.396 1.00 0.46 C ATOM 334 C THR B 25 -1.775 -8.477 2.019 1.00 0.35 C ATOM 335 O THR B 25 -0.902 -8.822 1.224 1.00 0.37 O ATOM 336 CB THR B 25 -3.156 -9.987 3.464 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.336 -10.478 4.797 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.086 -11.158 2.493 1.00 0.64 C ATOM 0 H THR B 25 -2.749 -8.089 4.985 1.00 0.42 H new ATOM 0 HA THR B 25 -1.009 -9.771 3.540 1.00 0.46 H new ATOM 0 HB THR B 25 -4.002 -9.360 3.183 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.151 -11.021 4.838 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.002 -11.744 2.564 1.00 0.64 H new ATOM 0 HG22 THR B 25 -2.974 -10.781 1.476 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.232 -11.788 2.743 1.00 0.64 H new ATOM 346 N CYS B 26 -2.643 -7.508 1.747 1.00 0.30 N ATOM 347 CA CYS B 26 -2.678 -6.882 0.430 1.00 0.28 C ATOM 348 C CYS B 26 -1.452 -6.006 0.196 1.00 0.22 C ATOM 349 O CYS B 26 -0.990 -5.882 -0.932 1.00 0.25 O ATOM 350 CB CYS B 26 -3.949 -6.057 0.241 1.00 0.41 C ATOM 351 SG CYS B 26 -5.480 -7.008 0.343 1.00 0.59 S ATOM 0 H CYS B 26 -3.324 -7.142 2.412 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.673 -7.687 -0.305 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.973 -5.271 0.996 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.906 -5.564 -0.730 1.00 0.41 H new ATOM 0 HG CYS B 26 -6.495 -6.196 0.363 1.00 0.59 H new ATOM 356 N SER B 27 -0.924 -5.404 1.256 1.00 0.19 N ATOM 357 CA SER B 27 0.280 -4.589 1.145 1.00 0.20 C ATOM 358 C SER B 27 1.474 -5.457 0.756 1.00 0.24 C ATOM 359 O SER B 27 2.405 -4.995 0.102 1.00 0.33 O ATOM 360 CB SER B 27 0.562 -3.878 2.469 1.00 0.24 C ATOM 361 OG SER B 27 -0.542 -3.090 2.872 1.00 1.21 O ATOM 0 H SER B 27 -1.309 -5.465 2.199 1.00 0.19 H new ATOM 0 HA SER B 27 0.121 -3.841 0.369 1.00 0.20 H new ATOM 0 HB2 SER B 27 0.787 -4.615 3.240 1.00 0.24 H new ATOM 0 HB3 SER B 27 1.444 -3.246 2.365 1.00 0.24 H new ATOM 0 HG SER B 27 -1.261 -3.674 3.194 1.00 1.21 H new ATOM 367 N ARG B 28 1.439 -6.716 1.175 1.00 0.23 N ATOM 368 CA ARG B 28 2.485 -7.671 0.843 1.00 0.29 C ATOM 369 C ARG B 28 2.423 -8.062 -0.634 1.00 0.25 C ATOM 370 O ARG B 28 3.453 -8.267 -1.278 1.00 0.32 O ATOM 371 CB ARG B 28 2.342 -8.915 1.726 1.00 0.41 C ATOM 372 CG ARG B 28 3.352 -10.008 1.427 1.00 1.16 C ATOM 373 CD ARG B 28 3.092 -11.249 2.267 1.00 1.29 C ATOM 374 NE ARG B 28 4.091 -12.289 2.026 1.00 1.92 N ATOM 375 CZ ARG B 28 4.326 -13.309 2.853 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.610 -13.452 3.962 1.00 2.25 N ATOM 377 NH2 ARG B 28 5.276 -14.189 2.564 1.00 3.35 N ATOM 0 H ARG B 28 0.690 -7.100 1.750 1.00 0.23 H new ATOM 0 HA ARG B 28 3.453 -7.204 1.026 1.00 0.29 H new ATOM 0 HB2 ARG B 28 2.442 -8.619 2.770 1.00 0.41 H new ATOM 0 HB3 ARG B 28 1.338 -9.320 1.604 1.00 0.41 H new ATOM 0 HG2 ARG B 28 3.308 -10.267 0.369 1.00 1.16 H new ATOM 0 HG3 ARG B 28 4.359 -9.639 1.623 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.096 -10.980 3.323 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.100 -11.639 2.041 1.00 1.29 H new ATOM 0 HE ARG B 28 4.644 -12.231 1.171 1.00 1.92 H new ATOM 0 HH11 ARG B 28 2.876 -12.780 4.185 1.00 2.25 H new ATOM 0 HH12 ARG B 28 3.794 -14.234 4.591 1.00 2.25 H new ATOM 0 HH21 ARG B 28 5.825 -14.085 1.711 1.00 3.35 H new ATOM 0 HH22 ARG B 28 5.457 -14.970 3.195 1.00 3.35 H new ATOM 391 N VAL B 29 1.214 -8.144 -1.169 1.00 0.21 N ATOM 392 CA VAL B 29 1.020 -8.597 -2.540 1.00 0.22 C ATOM 393 C VAL B 29 1.024 -7.423 -3.519 1.00 0.20 C ATOM 394 O VAL B 29 1.682 -7.471 -4.558 1.00 0.24 O ATOM 395 CB VAL B 29 -0.296 -9.392 -2.695 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.432 -9.944 -4.107 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.366 -10.521 -1.679 1.00 0.30 C ATOM 0 H VAL B 29 0.354 -7.904 -0.677 1.00 0.21 H new ATOM 0 HA VAL B 29 1.856 -9.256 -2.774 1.00 0.22 H new ATOM 0 HB VAL B 29 -1.125 -8.708 -2.511 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.366 -10.500 -4.192 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.434 -9.120 -4.821 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.406 -10.608 -4.320 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.301 -11.067 -1.806 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.474 -11.199 -1.830 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.322 -10.107 -0.672 1.00 0.30 H new ATOM 407 N PHE B 30 0.310 -6.361 -3.169 1.00 0.18 N ATOM 408 CA PHE B 30 0.151 -5.220 -4.057 1.00 0.21 C ATOM 409 C PHE B 30 0.772 -3.971 -3.444 1.00 0.18 C ATOM 410 O PHE B 30 0.134 -2.922 -3.389 1.00 0.21 O ATOM 411 CB PHE B 30 -1.333 -4.947 -4.346 1.00 0.25 C ATOM 412 CG PHE B 30 -2.087 -6.107 -4.938 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.813 -6.533 -6.228 1.00 0.42 C ATOM 414 CD2 PHE B 30 -3.061 -6.774 -4.209 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.494 -7.599 -6.781 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.745 -7.840 -4.759 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.498 -8.245 -6.015 1.00 0.53 C ATOM 0 H PHE B 30 -0.169 -6.267 -2.273 1.00 0.18 H new ATOM 0 HA PHE B 30 0.659 -5.461 -4.991 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.821 -4.652 -3.417 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.405 -4.099 -5.028 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -1.057 -6.025 -6.808 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.286 -6.456 -3.202 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -2.266 -7.936 -7.781 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.489 -8.355 -4.170 1.00 0.46 H new ATOM 0 HZ PHE B 30 -4.063 -9.061 -6.441 1.00 0.53 H new ATOM 427 N HIS B 31 2.010 -4.084 -2.981 1.00 0.18 N ATOM 428 CA HIS B 31 2.695 -2.955 -2.357 1.00 0.19 C ATOM 429 C HIS B 31 2.812 -1.793 -3.339 1.00 0.22 C ATOM 430 O HIS B 31 2.421 -0.677 -3.032 1.00 0.25 O ATOM 431 CB HIS B 31 4.081 -3.382 -1.865 1.00 0.23 C ATOM 432 CG HIS B 31 4.781 -2.370 -0.994 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.482 -2.163 0.335 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.822 -1.547 -1.275 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.335 -1.235 0.811 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.172 -0.830 -0.126 1.00 0.32 N ATOM 0 H HIS B 31 2.560 -4.942 -3.024 1.00 0.18 H new ATOM 0 HA HIS B 31 2.109 -2.623 -1.500 1.00 0.19 H new ATOM 0 HB2 HIS B 31 3.982 -4.314 -1.308 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.709 -3.593 -2.730 1.00 0.23 H new ATOM 0 HD2 HIS B 31 6.306 -1.459 -2.237 1.00 0.29 H new ATOM 0 HE1 HIS B 31 5.334 -0.870 1.827 1.00 0.31 H new ATOM 0 HE2 HIS B 31 6.917 -0.140 -0.032 1.00 0.32 H new ATOM 444 N GLU B 32 3.284 -2.082 -4.544 1.00 0.27 N ATOM 445 CA GLU B 32 3.495 -1.052 -5.558 1.00 0.34 C ATOM 446 C GLU B 32 2.176 -0.378 -5.921 1.00 0.35 C ATOM 447 O GLU B 32 2.093 0.844 -6.029 1.00 0.41 O ATOM 448 CB GLU B 32 4.122 -1.667 -6.810 1.00 0.42 C ATOM 449 CG GLU B 32 5.531 -2.197 -6.599 1.00 0.77 C ATOM 450 CD GLU B 32 6.570 -1.099 -6.563 1.00 1.41 C ATOM 451 OE1 GLU B 32 6.673 -0.408 -5.524 1.00 2.31 O ATOM 452 OE2 GLU B 32 7.279 -0.910 -7.568 1.00 1.50 O ATOM 0 H GLU B 32 3.530 -3.025 -4.846 1.00 0.27 H new ATOM 0 HA GLU B 32 4.171 -0.301 -5.149 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.487 -2.481 -7.159 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.142 -0.916 -7.600 1.00 0.42 H new ATOM 0 HG2 GLU B 32 5.568 -2.757 -5.664 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.775 -2.896 -7.399 1.00 0.77 H new ATOM 459 N ASP B 33 1.145 -1.193 -6.087 1.00 0.32 N ATOM 460 CA ASP B 33 -0.184 -0.703 -6.443 1.00 0.36 C ATOM 461 C ASP B 33 -0.823 0.046 -5.285 1.00 0.33 C ATOM 462 O ASP B 33 -1.695 0.890 -5.486 1.00 0.39 O ATOM 463 CB ASP B 33 -1.096 -1.850 -6.879 1.00 0.38 C ATOM 464 CG ASP B 33 -0.811 -2.308 -8.290 1.00 1.02 C ATOM 465 OD1 ASP B 33 0.151 -3.081 -8.481 1.00 1.51 O ATOM 466 OD2 ASP B 33 -1.560 -1.920 -9.210 1.00 1.80 O ATOM 0 H ASP B 33 1.202 -2.206 -5.980 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.060 -0.015 -7.279 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -0.971 -2.690 -6.195 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.136 -1.531 -6.806 1.00 0.38 H new ATOM 471 N CYS B 34 -0.390 -0.269 -4.073 1.00 0.27 N ATOM 472 CA CYS B 34 -0.915 0.388 -2.883 1.00 0.30 C ATOM 473 C CYS B 34 -0.455 1.844 -2.840 1.00 0.44 C ATOM 474 O CYS B 34 -1.080 2.689 -2.198 1.00 0.65 O ATOM 475 CB CYS B 34 -0.460 -0.342 -1.611 1.00 0.33 C ATOM 476 SG CYS B 34 -1.459 0.053 -0.138 1.00 1.14 S ATOM 0 H CYS B 34 0.323 -0.975 -3.887 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.004 0.357 -2.928 1.00 0.30 H new ATOM 0 HB2 CYS B 34 -0.499 -1.417 -1.787 1.00 0.33 H new ATOM 0 HB3 CYS B 34 0.581 -0.089 -1.411 1.00 0.33 H new ATOM 481 N HIS B 35 0.638 2.131 -3.535 1.00 0.39 N ATOM 482 CA HIS B 35 1.184 3.480 -3.572 1.00 0.50 C ATOM 483 C HIS B 35 0.855 4.154 -4.896 1.00 0.65 C ATOM 484 O HIS B 35 0.836 5.377 -4.995 1.00 0.78 O ATOM 485 CB HIS B 35 2.699 3.451 -3.387 1.00 0.43 C ATOM 486 CG HIS B 35 3.139 2.837 -2.095 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.248 3.519 -0.902 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.502 1.565 -1.832 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.680 2.651 0.022 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.847 1.445 -0.496 1.00 0.32 N ATOM 0 H HIS B 35 1.163 1.448 -4.080 1.00 0.39 H new ATOM 0 HA HIS B 35 0.732 4.046 -2.757 1.00 0.50 H new ATOM 0 HB2 HIS B 35 3.146 2.897 -4.212 1.00 0.43 H new ATOM 0 HB3 HIS B 35 3.082 4.470 -3.443 1.00 0.43 H new ATOM 0 HD1 HIS B 35 3.038 4.506 -0.750 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.521 0.762 -2.554 1.00 0.33 H new ATOM 0 HE1 HIS B 35 3.868 2.903 1.055 1.00 0.35 H new ATOM 498 N ILE B 36 0.618 3.344 -5.916 1.00 0.84 N ATOM 499 CA ILE B 36 0.362 3.847 -7.254 1.00 1.05 C ATOM 500 C ILE B 36 -0.836 3.132 -7.876 1.00 1.43 C ATOM 501 O ILE B 36 -0.763 1.931 -8.143 1.00 1.74 O ATOM 502 CB ILE B 36 1.588 3.626 -8.169 1.00 1.38 C ATOM 503 CG1 ILE B 36 2.856 4.182 -7.515 1.00 1.29 C ATOM 504 CG2 ILE B 36 1.361 4.274 -9.530 1.00 1.85 C ATOM 505 CD1 ILE B 36 4.125 3.900 -8.295 1.00 1.59 C ATOM 0 H ILE B 36 0.598 2.327 -5.840 1.00 0.84 H new ATOM 0 HA ILE B 36 0.156 4.914 -7.167 1.00 1.05 H new ATOM 0 HB ILE B 36 1.719 2.554 -8.314 1.00 1.38 H new ATOM 0 HG12 ILE B 36 2.748 5.260 -7.394 1.00 1.29 H new ATOM 0 HG13 ILE B 36 2.954 3.757 -6.516 1.00 1.29 H new ATOM 0 HG21 ILE B 36 2.234 4.109 -10.162 1.00 1.85 H new ATOM 0 HG22 ILE B 36 0.483 3.832 -10.001 1.00 1.85 H new ATOM 0 HG23 ILE B 36 1.204 5.345 -9.401 1.00 1.85 H new ATOM 0 HD11 ILE B 36 4.979 4.325 -7.767 1.00 1.59 H new ATOM 0 HD12 ILE B 36 4.260 2.823 -8.394 1.00 1.59 H new ATOM 0 HD13 ILE B 36 4.051 4.349 -9.286 1.00 1.59 H new ATOM 517 N PRO B 37 -1.958 3.832 -8.119 1.00 1.52 N ATOM 518 CA PRO B 37 -2.178 5.227 -7.738 1.00 1.26 C ATOM 519 C PRO B 37 -2.848 5.351 -6.363 1.00 1.31 C ATOM 520 O PRO B 37 -3.711 4.541 -6.011 1.00 1.67 O ATOM 521 CB PRO B 37 -3.134 5.738 -8.837 1.00 1.57 C ATOM 522 CG PRO B 37 -3.521 4.533 -9.649 1.00 1.96 C ATOM 523 CD PRO B 37 -3.113 3.327 -8.850 1.00 2.02 C ATOM 0 HA PRO B 37 -1.245 5.785 -7.659 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -4.013 6.211 -8.399 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -2.646 6.487 -9.460 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -4.594 4.525 -9.843 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -3.022 4.542 -10.618 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -3.906 2.992 -8.181 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -2.856 2.482 -9.488 1.00 2.02 H new ATOM 531 N PRO B 38 -2.471 6.364 -5.568 1.00 1.27 N ATOM 532 CA PRO B 38 -3.060 6.588 -4.248 1.00 1.71 C ATOM 533 C PRO B 38 -4.464 7.177 -4.342 1.00 1.99 C ATOM 534 O PRO B 38 -4.709 8.091 -5.131 1.00 1.85 O ATOM 535 CB PRO B 38 -2.118 7.598 -3.574 1.00 1.88 C ATOM 536 CG PRO B 38 -0.972 7.795 -4.519 1.00 1.65 C ATOM 537 CD PRO B 38 -1.456 7.373 -5.883 1.00 1.19 C ATOM 0 HA PRO B 38 -3.160 5.653 -3.696 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -2.631 8.541 -3.382 1.00 1.88 H new ATOM 0 HB3 PRO B 38 -1.769 7.223 -2.612 1.00 1.88 H new ATOM 0 HG2 PRO B 38 -0.652 8.837 -4.527 1.00 1.65 H new ATOM 0 HG3 PRO B 38 -0.112 7.200 -4.213 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.877 8.210 -6.440 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -0.649 6.960 -6.489 1.00 1.19 H new ATOM 545 N VAL B 39 -5.387 6.637 -3.558 1.00 2.53 N ATOM 546 CA VAL B 39 -6.731 7.192 -3.476 1.00 2.92 C ATOM 547 C VAL B 39 -6.721 8.423 -2.573 1.00 2.94 C ATOM 548 O VAL B 39 -5.928 8.498 -1.634 1.00 3.39 O ATOM 549 CB VAL B 39 -7.753 6.158 -2.948 1.00 3.68 C ATOM 550 CG1 VAL B 39 -7.824 4.950 -3.868 1.00 4.52 C ATOM 551 CG2 VAL B 39 -7.419 5.737 -1.526 1.00 3.96 C ATOM 0 H VAL B 39 -5.230 5.817 -2.971 1.00 2.53 H new ATOM 0 HA VAL B 39 -7.040 7.472 -4.483 1.00 2.92 H new ATOM 0 HB VAL B 39 -8.734 6.632 -2.935 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -8.549 4.237 -3.476 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -8.130 5.269 -4.864 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -6.844 4.477 -3.924 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -8.153 5.010 -1.180 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -6.426 5.289 -1.503 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -7.438 6.610 -0.874 1.00 3.96 H new ATOM 561 N GLU B 40 -7.579 9.394 -2.860 1.00 2.65 N ATOM 562 CA GLU B 40 -7.571 10.644 -2.108 1.00 2.74 C ATOM 563 C GLU B 40 -8.919 10.935 -1.453 1.00 3.10 C ATOM 564 O GLU B 40 -8.985 11.620 -0.434 1.00 3.45 O ATOM 565 CB GLU B 40 -7.176 11.810 -3.018 1.00 2.44 C ATOM 566 CG GLU B 40 -5.843 11.613 -3.725 1.00 2.64 C ATOM 567 CD GLU B 40 -5.383 12.864 -4.437 1.00 2.87 C ATOM 568 OE1 GLU B 40 -4.707 13.695 -3.796 1.00 3.47 O ATOM 569 OE2 GLU B 40 -5.702 13.029 -5.636 1.00 2.98 O ATOM 0 H GLU B 40 -8.281 9.343 -3.598 1.00 2.65 H new ATOM 0 HA GLU B 40 -6.834 10.533 -1.312 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -7.955 11.955 -3.766 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -7.130 12.723 -2.424 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -5.089 11.313 -2.997 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -5.932 10.800 -4.445 1.00 2.64 H new ATOM 576 N ALA B 41 -9.988 10.410 -2.027 1.00 3.25 N ATOM 577 CA ALA B 41 -11.324 10.664 -1.502 1.00 3.66 C ATOM 578 C ALA B 41 -11.612 9.772 -0.302 1.00 3.50 C ATOM 579 O ALA B 41 -12.238 10.197 0.668 1.00 3.77 O ATOM 580 CB ALA B 41 -12.378 10.466 -2.584 1.00 4.09 C ATOM 0 H ALA B 41 -9.961 9.809 -2.851 1.00 3.25 H new ATOM 0 HA ALA B 41 -11.365 11.702 -1.173 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -13.367 10.661 -2.169 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -12.188 11.154 -3.407 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -12.334 9.441 -2.951 1.00 4.09 H new ATOM 586 N GLU B 42 -11.139 8.538 -0.370 1.00 3.29 N ATOM 587 CA GLU B 42 -11.332 7.581 0.708 1.00 3.23 C ATOM 588 C GLU B 42 -9.989 7.039 1.173 1.00 2.80 C ATOM 589 O GLU B 42 -9.814 5.833 1.354 1.00 3.07 O ATOM 590 CB GLU B 42 -12.232 6.437 0.245 1.00 3.77 C ATOM 591 CG GLU B 42 -13.614 6.891 -0.188 1.00 4.31 C ATOM 592 CD GLU B 42 -14.473 5.745 -0.677 1.00 4.93 C ATOM 593 OE1 GLU B 42 -15.145 5.104 0.158 1.00 5.23 O ATOM 594 OE2 GLU B 42 -14.482 5.482 -1.897 1.00 5.32 O ATOM 0 H GLU B 42 -10.615 8.174 -1.166 1.00 3.29 H new ATOM 0 HA GLU B 42 -11.815 8.087 1.544 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -11.751 5.920 -0.586 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -12.333 5.714 1.055 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -14.111 7.382 0.649 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -13.518 7.633 -0.981 1.00 4.31 H new ATOM 601 N ARG B 43 -9.045 7.947 1.362 1.00 2.49 N ATOM 602 CA ARG B 43 -7.693 7.583 1.759 1.00 2.34 C ATOM 603 C ARG B 43 -7.610 7.297 3.257 1.00 2.04 C ATOM 604 O ARG B 43 -7.067 8.086 4.037 1.00 2.30 O ATOM 605 CB ARG B 43 -6.701 8.680 1.370 1.00 2.80 C ATOM 606 CG ARG B 43 -7.094 10.077 1.823 1.00 3.35 C ATOM 607 CD ARG B 43 -5.915 11.033 1.745 1.00 4.31 C ATOM 608 NE ARG B 43 -4.855 10.668 2.687 1.00 4.98 N ATOM 609 CZ ARG B 43 -3.597 11.107 2.608 1.00 5.90 C ATOM 610 NH1 ARG B 43 -3.226 11.918 1.623 1.00 6.19 N ATOM 611 NH2 ARG B 43 -2.706 10.736 3.520 1.00 6.74 N ATOM 0 H ARG B 43 -9.192 8.950 1.246 1.00 2.49 H new ATOM 0 HA ARG B 43 -7.428 6.669 1.227 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -5.726 8.436 1.792 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -6.588 8.682 0.286 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -7.908 10.448 1.201 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -7.467 10.039 2.846 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -5.515 11.035 0.731 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -6.255 12.047 1.955 1.00 4.31 H new ATOM 0 HE ARG B 43 -5.093 10.038 3.453 1.00 4.98 H new ATOM 0 HH11 ARG B 43 -3.905 12.210 0.920 1.00 6.19 H new ATOM 0 HH12 ARG B 43 -2.263 12.249 1.570 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -2.983 10.116 4.281 1.00 6.74 H new ATOM 0 HH22 ARG B 43 -1.745 11.071 3.460 1.00 6.74 H new ATOM 625 N THR B 44 -8.143 6.157 3.647 1.00 1.74 N ATOM 626 CA THR B 44 -8.154 5.753 5.039 1.00 1.49 C ATOM 627 C THR B 44 -7.170 4.607 5.277 1.00 1.26 C ATOM 628 O THR B 44 -7.425 3.475 4.869 1.00 1.13 O ATOM 629 CB THR B 44 -9.567 5.315 5.464 1.00 1.47 C ATOM 630 OG1 THR B 44 -10.024 4.258 4.613 1.00 1.56 O ATOM 631 CG2 THR B 44 -10.541 6.481 5.384 1.00 1.71 C ATOM 0 H THR B 44 -8.578 5.488 3.012 1.00 1.74 H new ATOM 0 HA THR B 44 -7.851 6.611 5.639 1.00 1.49 H new ATOM 0 HB THR B 44 -9.521 4.965 6.495 1.00 1.47 H new ATOM 0 HG1 THR B 44 -9.257 3.730 4.306 1.00 1.56 H new ATOM 0 HG21 THR B 44 -11.533 6.148 5.689 1.00 1.71 H new ATOM 0 HG22 THR B 44 -10.207 7.280 6.046 1.00 1.71 H new ATOM 0 HG23 THR B 44 -10.582 6.852 4.360 1.00 1.71 H new ATOM 639 N PRO B 45 -6.027 4.882 5.928 1.00 1.32 N ATOM 640 CA PRO B 45 -4.994 3.867 6.187 1.00 1.21 C ATOM 641 C PRO B 45 -5.470 2.760 7.130 1.00 1.05 C ATOM 642 O PRO B 45 -4.914 1.660 7.142 1.00 1.03 O ATOM 643 CB PRO B 45 -3.846 4.661 6.830 1.00 1.51 C ATOM 644 CG PRO B 45 -4.136 6.091 6.519 1.00 1.74 C ATOM 645 CD PRO B 45 -5.632 6.201 6.445 1.00 1.61 C ATOM 0 HA PRO B 45 -4.710 3.351 5.270 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.805 4.493 7.906 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.881 4.358 6.423 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -3.734 6.748 7.290 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -3.675 6.387 5.576 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -6.072 6.402 7.422 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -5.947 7.007 5.782 1.00 1.61 H new ATOM 653 N TRP B 46 -6.512 3.046 7.907 1.00 1.03 N ATOM 654 CA TRP B 46 -7.049 2.072 8.857 1.00 1.02 C ATOM 655 C TRP B 46 -8.135 1.214 8.209 1.00 0.92 C ATOM 656 O TRP B 46 -8.948 0.590 8.894 1.00 1.16 O ATOM 657 CB TRP B 46 -7.599 2.773 10.109 1.00 1.17 C ATOM 658 CG TRP B 46 -8.650 3.810 9.825 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.001 3.614 9.757 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.436 5.207 9.583 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.637 4.800 9.487 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.700 5.792 9.377 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.299 6.020 9.521 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.857 7.150 9.115 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.459 7.368 9.260 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.727 7.921 9.061 1.00 2.19 C ATOM 0 H TRP B 46 -7.001 3.941 7.899 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.231 1.418 9.159 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.018 2.021 10.778 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -6.772 3.246 10.639 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.496 2.664 9.896 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.644 4.922 9.385 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.315 5.602 9.674 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.835 7.580 8.960 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.589 8.005 9.209 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -8.817 8.978 8.860 1.00 2.19 H new ATOM 677 N ASN B 47 -8.137 1.185 6.888 1.00 0.78 N ATOM 678 CA ASN B 47 -9.095 0.397 6.126 1.00 0.85 C ATOM 679 C ASN B 47 -8.425 -0.088 4.850 1.00 0.71 C ATOM 680 O ASN B 47 -7.645 0.644 4.246 1.00 0.73 O ATOM 681 CB ASN B 47 -10.337 1.235 5.787 1.00 1.10 C ATOM 682 CG ASN B 47 -11.385 0.451 5.007 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.377 0.442 3.777 1.00 1.79 O ATOM 684 ND2 ASN B 47 -12.294 -0.208 5.712 1.00 2.31 N ATOM 0 H ASN B 47 -7.476 1.706 6.312 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.418 -0.457 6.722 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.781 1.607 6.710 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -10.034 2.106 5.205 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -13.018 -0.745 5.235 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -12.269 -0.178 6.731 1.00 2.31 H new ATOM 691 N CYS B 48 -8.692 -1.322 4.452 1.00 0.60 N ATOM 692 CA CYS B 48 -8.084 -1.846 3.246 1.00 0.48 C ATOM 693 C CYS B 48 -8.992 -1.608 2.049 1.00 0.49 C ATOM 694 O CYS B 48 -10.132 -2.073 2.017 1.00 0.54 O ATOM 695 CB CYS B 48 -7.790 -3.342 3.388 1.00 0.43 C ATOM 696 SG CYS B 48 -6.885 -4.036 1.986 1.00 0.35 S ATOM 0 H CYS B 48 -9.315 -1.967 4.938 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.142 -1.322 3.088 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.214 -3.506 4.299 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.731 -3.880 3.505 1.00 0.43 H new ATOM 0 HG CYS B 48 -6.199 -5.067 2.380 1.00 0.35 H new ATOM 701 N ILE B 49 -8.472 -0.907 1.052 1.00 0.48 N ATOM 702 CA ILE B 49 -9.234 -0.643 -0.159 1.00 0.53 C ATOM 703 C ILE B 49 -9.184 -1.831 -1.112 1.00 0.46 C ATOM 704 O ILE B 49 -10.096 -2.018 -1.907 1.00 0.51 O ATOM 705 CB ILE B 49 -8.756 0.631 -0.899 1.00 0.63 C ATOM 706 CG1 ILE B 49 -7.237 0.622 -1.095 1.00 0.55 C ATOM 707 CG2 ILE B 49 -9.189 1.883 -0.142 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.734 1.723 -2.005 1.00 0.68 C ATOM 0 H ILE B 49 -7.531 -0.513 1.057 1.00 0.48 H new ATOM 0 HA ILE B 49 -10.262 -0.478 0.163 1.00 0.53 H new ATOM 0 HB ILE B 49 -9.221 0.640 -1.885 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.754 0.717 -0.123 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.938 -0.342 -1.506 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.845 2.769 -0.676 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -10.276 1.905 -0.066 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.756 1.871 0.858 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.650 1.653 -2.096 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -7.189 1.617 -2.990 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -7.001 2.693 -1.585 1.00 0.68 H new ATOM 720 N PHE B 50 -8.137 -2.648 -1.014 1.00 0.40 N ATOM 721 CA PHE B 50 -7.978 -3.785 -1.922 1.00 0.44 C ATOM 722 C PHE B 50 -8.889 -4.942 -1.536 1.00 0.49 C ATOM 723 O PHE B 50 -9.406 -5.643 -2.404 1.00 0.65 O ATOM 724 CB PHE B 50 -6.519 -4.246 -1.999 1.00 0.48 C ATOM 725 CG PHE B 50 -5.706 -3.436 -2.966 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.126 -2.243 -2.567 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.510 -3.871 -4.265 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.369 -1.498 -3.447 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.753 -3.130 -5.150 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.221 -1.938 -4.770 1.00 0.67 C ATOM 0 H PHE B 50 -7.393 -2.547 -0.324 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.273 -3.443 -2.914 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -6.069 -4.181 -1.008 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.489 -5.295 -2.294 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.268 -1.892 -1.555 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -5.954 -4.800 -4.590 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -3.895 -0.584 -3.120 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.582 -3.499 -6.150 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.686 -1.331 -5.485 1.00 0.67 H new ATOM 740 N CYS B 51 -9.099 -5.134 -0.238 1.00 0.43 N ATOM 741 CA CYS B 51 -10.016 -6.171 0.224 1.00 0.54 C ATOM 742 C CYS B 51 -11.433 -5.859 -0.244 1.00 0.72 C ATOM 743 O CYS B 51 -12.129 -6.717 -0.785 1.00 0.99 O ATOM 744 CB CYS B 51 -9.975 -6.307 1.753 1.00 0.44 C ATOM 745 SG CYS B 51 -8.648 -7.369 2.374 1.00 0.48 S ATOM 0 H CYS B 51 -8.654 -4.594 0.504 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.700 -7.122 -0.204 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.865 -5.315 2.191 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.931 -6.703 2.096 1.00 0.44 H new ATOM 0 HG CYS B 51 -7.586 -7.209 1.642 1.00 0.48 H new ATOM 750 N ARG B 52 -11.835 -4.610 -0.059 1.00 0.70 N ATOM 751 CA ARG B 52 -13.151 -4.149 -0.475 1.00 0.95 C ATOM 752 C ARG B 52 -13.207 -3.922 -1.994 1.00 1.06 C ATOM 753 O ARG B 52 -14.284 -3.795 -2.577 1.00 1.24 O ATOM 754 CB ARG B 52 -13.490 -2.875 0.309 1.00 1.08 C ATOM 755 CG ARG B 52 -14.693 -2.099 -0.196 1.00 1.39 C ATOM 756 CD ARG B 52 -15.100 -1.018 0.794 1.00 1.65 C ATOM 757 NE ARG B 52 -13.940 -0.323 1.357 1.00 2.26 N ATOM 758 CZ ARG B 52 -13.440 0.813 0.876 1.00 2.98 C ATOM 759 NH1 ARG B 52 -13.965 1.377 -0.204 1.00 3.10 N ATOM 760 NH2 ARG B 52 -12.403 1.381 1.476 1.00 4.00 N ATOM 0 H ARG B 52 -11.261 -3.891 0.382 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.897 -4.912 -0.254 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -13.665 -3.146 1.350 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -12.621 -2.217 0.292 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -14.459 -1.645 -1.159 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -15.528 -2.781 -0.359 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -15.748 -0.297 0.297 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -15.681 -1.465 1.601 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.486 -0.737 2.171 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -14.758 0.940 -0.673 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -13.575 2.248 -0.565 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -11.992 0.947 2.303 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -12.017 2.251 1.111 1.00 4.00 H new ATOM 774 N MET B 53 -12.042 -3.917 -2.631 1.00 1.05 N ATOM 775 CA MET B 53 -11.964 -3.721 -4.080 1.00 1.25 C ATOM 776 C MET B 53 -12.430 -4.975 -4.801 1.00 1.89 C ATOM 777 O MET B 53 -13.066 -4.905 -5.851 1.00 2.26 O ATOM 778 CB MET B 53 -10.538 -3.373 -4.516 1.00 1.60 C ATOM 779 CG MET B 53 -10.431 -2.959 -5.973 1.00 2.25 C ATOM 780 SD MET B 53 -11.477 -1.543 -6.365 1.00 3.15 S ATOM 781 CE MET B 53 -11.029 -1.262 -8.073 1.00 3.89 C ATOM 0 H MET B 53 -11.140 -4.046 -2.172 1.00 1.05 H new ATOM 0 HA MET B 53 -12.615 -2.887 -4.343 1.00 1.25 H new ATOM 0 HB2 MET B 53 -10.163 -2.564 -3.889 1.00 1.60 H new ATOM 0 HB3 MET B 53 -9.894 -4.235 -4.344 1.00 1.60 H new ATOM 0 HG2 MET B 53 -9.394 -2.716 -6.203 1.00 2.25 H new ATOM 0 HG3 MET B 53 -10.710 -3.800 -6.608 1.00 2.25 H new ATOM 0 HE1 MET B 53 -11.593 -0.414 -8.462 1.00 3.89 H new ATOM 0 HE2 MET B 53 -9.962 -1.049 -8.139 1.00 3.89 H new ATOM 0 HE3 MET B 53 -11.259 -2.151 -8.660 1.00 3.89 H new