USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 187 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: C 23 CYS SG : rot 54:sc= 1.48 USER MOD Set 1.2: C 26 CYS SG : rot 129:sc= 0.402 USER MOD Set 1.3: C 48 CYS SG : rot -137:sc= -0.831! USER MOD Set 1.4: C 51 CYS SG : rot 142:sc= 0.735 USER MOD Set 2.1: C 11 CYS SG : rot -142:sc= 1.11 USER MOD Set 2.2: C 14 CYS SG : rot -150:sc= -0.829 USER MOD Set 2.3: C 27 SER OG : rot -160:sc= 0.241 USER MOD Set 2.4: C 31 HIS : no HE2:sc= 0.338 K(o=-1.7,f=-4.6) USER MOD Set 2.5: C 35 HIS : no HE2:sc= -2.51 K(o=-1.7,f=-3.1!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.696 -7.248 4.008 1.00 0.58 N ATOM 146 CA CYS C 11 6.266 -7.154 3.804 1.00 0.44 C ATOM 147 C CYS C 11 5.721 -8.507 3.389 1.00 0.37 C ATOM 148 O CYS C 11 5.797 -8.885 2.218 1.00 0.37 O ATOM 149 CB CYS C 11 5.930 -6.106 2.751 1.00 0.42 C ATOM 150 SG CYS C 11 4.156 -5.795 2.566 1.00 0.31 S ATOM 0 HA CYS C 11 5.802 -6.848 4.742 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.428 -5.172 3.011 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.335 -6.427 1.791 1.00 0.42 H new ATOM 0 HG CYS C 11 3.877 -5.610 1.310 1.00 0.31 H new ATOM 155 N GLU C 12 5.176 -9.231 4.354 1.00 0.38 N ATOM 156 CA GLU C 12 4.628 -10.557 4.113 1.00 0.38 C ATOM 157 C GLU C 12 3.534 -10.501 3.055 1.00 0.32 C ATOM 158 O GLU C 12 3.351 -11.438 2.277 1.00 0.36 O ATOM 159 CB GLU C 12 4.063 -11.126 5.414 1.00 0.46 C ATOM 160 CG GLU C 12 3.575 -12.557 5.296 1.00 1.30 C ATOM 161 CD GLU C 12 2.893 -13.040 6.555 1.00 1.87 C ATOM 162 OE1 GLU C 12 3.596 -13.340 7.540 1.00 2.11 O ATOM 163 OE2 GLU C 12 1.644 -13.120 6.565 1.00 2.70 O ATOM 0 H GLU C 12 5.101 -8.918 5.322 1.00 0.38 H new ATOM 0 HA GLU C 12 5.427 -11.204 3.751 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.832 -11.077 6.185 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.237 -10.497 5.746 1.00 0.46 H new ATOM 0 HG2 GLU C 12 2.882 -12.633 4.459 1.00 1.30 H new ATOM 0 HG3 GLU C 12 4.420 -13.208 5.071 1.00 1.30 H new ATOM 170 N VAL C 13 2.837 -9.376 3.010 1.00 0.28 N ATOM 171 CA VAL C 13 1.726 -9.206 2.094 1.00 0.28 C ATOM 172 C VAL C 13 2.219 -9.098 0.657 1.00 0.22 C ATOM 173 O VAL C 13 1.777 -9.848 -0.206 1.00 0.22 O ATOM 174 CB VAL C 13 0.891 -7.966 2.459 1.00 0.35 C ATOM 175 CG1 VAL C 13 -0.275 -7.798 1.501 1.00 0.83 C ATOM 176 CG2 VAL C 13 0.399 -8.071 3.893 1.00 0.90 C ATOM 0 H VAL C 13 3.024 -8.566 3.601 1.00 0.28 H new ATOM 0 HA VAL C 13 1.091 -10.087 2.181 1.00 0.28 H new ATOM 0 HB VAL C 13 1.525 -7.084 2.372 1.00 0.35 H new ATOM 0 HG11 VAL C 13 -0.850 -6.915 1.779 1.00 0.83 H new ATOM 0 HG12 VAL C 13 0.103 -7.680 0.485 1.00 0.83 H new ATOM 0 HG13 VAL C 13 -0.916 -8.679 1.550 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.191 -7.188 4.141 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.219 -8.962 4.001 1.00 0.90 H new ATOM 0 HG23 VAL C 13 1.253 -8.138 4.567 1.00 0.90 H new ATOM 186 N CYS C 14 3.158 -8.194 0.406 1.00 0.22 N ATOM 187 CA CYS C 14 3.711 -8.041 -0.937 1.00 0.23 C ATOM 188 C CYS C 14 4.508 -9.278 -1.327 1.00 0.21 C ATOM 189 O CYS C 14 4.622 -9.615 -2.505 1.00 0.27 O ATOM 190 CB CYS C 14 4.587 -6.798 -1.038 1.00 0.31 C ATOM 191 SG CYS C 14 3.658 -5.250 -1.080 1.00 0.42 S ATOM 0 H CYS C 14 3.550 -7.562 1.104 1.00 0.22 H new ATOM 0 HA CYS C 14 2.877 -7.923 -1.629 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.271 -6.777 -0.189 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.198 -6.868 -1.938 1.00 0.31 H new ATOM 0 HG CYS C 14 4.319 -4.365 -1.766 1.00 0.42 H new ATOM 196 N ARG C 15 5.046 -9.952 -0.322 1.00 0.21 N ATOM 197 CA ARG C 15 5.746 -11.209 -0.529 1.00 0.27 C ATOM 198 C ARG C 15 4.783 -12.254 -1.085 1.00 0.27 C ATOM 199 O ARG C 15 5.143 -13.055 -1.948 1.00 0.36 O ATOM 200 CB ARG C 15 6.334 -11.684 0.799 1.00 0.36 C ATOM 201 CG ARG C 15 7.017 -13.035 0.734 1.00 1.07 C ATOM 202 CD ARG C 15 7.386 -13.523 2.123 1.00 1.04 C ATOM 203 NE ARG C 15 8.017 -14.844 2.102 1.00 1.79 N ATOM 204 CZ ARG C 15 7.456 -15.944 2.604 1.00 2.20 C ATOM 205 NH1 ARG C 15 6.223 -15.907 3.094 1.00 2.17 N ATOM 206 NH2 ARG C 15 8.121 -17.091 2.590 1.00 3.06 N ATOM 0 H ARG C 15 5.010 -9.646 0.651 1.00 0.21 H new ATOM 0 HA ARG C 15 6.553 -11.064 -1.247 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.053 -10.944 1.149 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.536 -11.729 1.540 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.357 -13.758 0.254 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.914 -12.964 0.119 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.064 -12.807 2.588 1.00 1.04 H new ATOM 0 HD3 ARG C 15 6.489 -13.562 2.742 1.00 1.04 H new ATOM 0 HE ARG C 15 8.941 -14.928 1.678 1.00 1.79 H new ATOM 0 HH11 ARG C 15 5.698 -15.033 3.088 1.00 2.17 H new ATOM 0 HH12 ARG C 15 5.801 -16.753 3.476 1.00 2.17 H new ATOM 0 HH21 ARG C 15 9.061 -17.131 2.195 1.00 3.06 H new ATOM 0 HH22 ARG C 15 7.693 -17.933 2.974 1.00 3.06 H new ATOM 220 N ASP C 16 3.556 -12.226 -0.586 1.00 0.25 N ATOM 221 CA ASP C 16 2.493 -13.092 -1.087 1.00 0.35 C ATOM 222 C ASP C 16 1.919 -12.565 -2.402 1.00 0.40 C ATOM 223 O ASP C 16 1.230 -13.281 -3.125 1.00 0.55 O ATOM 224 CB ASP C 16 1.383 -13.203 -0.037 1.00 0.39 C ATOM 225 CG ASP C 16 0.242 -14.102 -0.473 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.431 -15.337 -0.491 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.856 -13.582 -0.774 1.00 1.87 O ATOM 0 H ASP C 16 3.268 -11.608 0.172 1.00 0.25 H new ATOM 0 HA ASP C 16 2.917 -14.078 -1.279 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.806 -13.587 0.891 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.993 -12.208 0.178 1.00 0.39 H new ATOM 232 N GLY C 17 2.225 -11.317 -2.715 1.00 0.33 N ATOM 233 CA GLY C 17 1.671 -10.691 -3.900 1.00 0.42 C ATOM 234 C GLY C 17 0.370 -9.977 -3.596 1.00 0.37 C ATOM 235 O GLY C 17 -0.433 -9.713 -4.494 1.00 0.46 O ATOM 0 H GLY C 17 2.849 -10.723 -2.169 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.390 -9.980 -4.307 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.501 -11.447 -4.666 1.00 0.42 H new ATOM 239 N GLY C 18 0.172 -9.678 -2.319 1.00 0.27 N ATOM 240 CA GLY C 18 -1.029 -9.002 -1.869 1.00 0.30 C ATOM 241 C GLY C 18 -1.191 -7.610 -2.444 1.00 0.33 C ATOM 242 O GLY C 18 -0.293 -7.087 -3.107 1.00 0.41 O ATOM 0 H GLY C 18 0.835 -9.896 -1.575 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.897 -9.602 -2.141 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.014 -8.938 -0.781 1.00 0.30 H new ATOM 246 N GLU C 19 -2.335 -7.007 -2.166 1.00 0.44 N ATOM 247 CA GLU C 19 -2.689 -5.716 -2.734 1.00 0.55 C ATOM 248 C GLU C 19 -1.950 -4.568 -2.058 1.00 0.42 C ATOM 249 O GLU C 19 -1.601 -4.637 -0.877 1.00 0.45 O ATOM 250 CB GLU C 19 -4.195 -5.498 -2.626 1.00 0.83 C ATOM 251 CG GLU C 19 -5.007 -6.438 -3.499 1.00 1.15 C ATOM 252 CD GLU C 19 -4.626 -6.336 -4.960 1.00 1.59 C ATOM 253 OE1 GLU C 19 -4.996 -5.333 -5.608 1.00 1.93 O ATOM 254 OE2 GLU C 19 -3.942 -7.249 -5.465 1.00 2.16 O ATOM 0 H GLU C 19 -3.042 -7.396 -1.543 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.389 -5.726 -3.782 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.499 -5.626 -1.587 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.426 -4.469 -2.901 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.862 -7.463 -3.158 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -6.067 -6.211 -3.385 1.00 1.15 H new ATOM 261 N LEU C 20 -1.715 -3.518 -2.830 1.00 0.40 N ATOM 262 CA LEU C 20 -1.076 -2.309 -2.342 1.00 0.34 C ATOM 263 C LEU C 20 -1.972 -1.117 -2.676 1.00 0.31 C ATOM 264 O LEU C 20 -2.257 -0.858 -3.845 1.00 0.38 O ATOM 265 CB LEU C 20 0.302 -2.166 -3.003 1.00 0.40 C ATOM 266 CG LEU C 20 1.350 -1.353 -2.230 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.723 -1.550 -2.852 1.00 0.55 C ATOM 268 CD2 LEU C 20 1.002 0.129 -2.210 1.00 0.59 C ATOM 0 H LEU C 20 -1.964 -3.482 -3.818 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.935 -2.353 -1.262 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.703 -3.165 -3.175 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.165 -1.705 -3.981 1.00 0.40 H new ATOM 0 HG LEU C 20 1.359 -1.712 -1.201 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.460 -0.970 -2.297 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.991 -2.606 -2.816 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.704 -1.216 -3.889 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.765 0.674 -1.655 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.958 0.506 -3.232 1.00 0.59 H new ATOM 0 HD23 LEU C 20 0.034 0.269 -1.729 1.00 0.59 H new ATOM 280 N PHE C 21 -2.413 -0.393 -1.657 1.00 0.31 N ATOM 281 CA PHE C 21 -3.419 0.650 -1.846 1.00 0.32 C ATOM 282 C PHE C 21 -2.803 2.039 -1.714 1.00 0.29 C ATOM 283 O PHE C 21 -3.340 2.906 -1.021 1.00 0.35 O ATOM 284 CB PHE C 21 -4.544 0.487 -0.815 1.00 0.41 C ATOM 285 CG PHE C 21 -5.072 -0.917 -0.711 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.831 -1.460 -1.738 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.811 -1.694 0.408 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.321 -2.747 -1.650 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.301 -2.982 0.499 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.040 -3.512 -0.507 1.00 0.75 C ATOM 0 H PHE C 21 -2.094 -0.505 -0.695 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.826 0.547 -2.852 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.177 0.801 0.162 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.364 1.155 -1.077 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.041 -0.868 -2.617 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.219 -1.288 1.215 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.914 -3.161 -2.452 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.094 -3.572 1.379 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.412 -4.523 -0.429 1.00 0.75 H new ATOM 300 N CYS C 22 -1.683 2.252 -2.388 1.00 0.23 N ATOM 301 CA CYS C 22 -0.948 3.503 -2.268 1.00 0.23 C ATOM 302 C CYS C 22 -0.250 3.856 -3.576 1.00 0.20 C ATOM 303 O CYS C 22 0.143 2.968 -4.333 1.00 0.25 O ATOM 304 CB CYS C 22 0.093 3.381 -1.150 1.00 0.33 C ATOM 305 SG CYS C 22 -0.613 3.175 0.511 1.00 0.77 S ATOM 0 H CYS C 22 -1.263 1.575 -3.024 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.657 4.296 -2.031 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.741 2.531 -1.364 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.722 4.271 -1.157 1.00 0.33 H new ATOM 310 N CYS C 23 -0.112 5.158 -3.844 1.00 0.20 N ATOM 311 CA CYS C 23 0.690 5.635 -4.971 1.00 0.21 C ATOM 312 C CYS C 23 2.154 5.282 -4.716 1.00 0.22 C ATOM 313 O CYS C 23 2.494 4.885 -3.605 1.00 0.24 O ATOM 314 CB CYS C 23 0.551 7.156 -5.132 1.00 0.22 C ATOM 315 SG CYS C 23 -1.137 7.775 -4.973 1.00 0.24 S ATOM 0 H CYS C 23 -0.546 5.900 -3.295 1.00 0.20 H new ATOM 0 HA CYS C 23 0.338 5.159 -5.886 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.176 7.646 -4.385 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.939 7.442 -6.110 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.641 7.375 -3.844 1.00 0.24 H new ATOM 320 N ASP C 24 3.019 5.436 -5.711 1.00 0.25 N ATOM 321 CA ASP C 24 4.431 5.064 -5.554 1.00 0.29 C ATOM 322 C ASP C 24 5.057 5.787 -4.365 1.00 0.26 C ATOM 323 O ASP C 24 5.674 5.163 -3.501 1.00 0.28 O ATOM 324 CB ASP C 24 5.230 5.375 -6.824 1.00 0.37 C ATOM 325 CG ASP C 24 4.788 4.552 -8.016 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.309 3.429 -8.198 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.914 5.018 -8.778 1.00 2.23 O ATOM 0 H ASP C 24 2.777 5.811 -6.628 1.00 0.25 H new ATOM 0 HA ASP C 24 4.465 3.990 -5.373 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.127 6.434 -7.062 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.288 5.192 -6.635 1.00 0.37 H new ATOM 332 N THR C 25 4.865 7.098 -4.312 1.00 0.25 N ATOM 333 CA THR C 25 5.386 7.905 -3.220 1.00 0.26 C ATOM 334 C THR C 25 4.709 7.543 -1.896 1.00 0.20 C ATOM 335 O THR C 25 5.376 7.372 -0.875 1.00 0.23 O ATOM 336 CB THR C 25 5.201 9.406 -3.513 1.00 0.32 C ATOM 337 OG1 THR C 25 5.755 9.714 -4.800 1.00 0.75 O ATOM 338 CG2 THR C 25 5.877 10.262 -2.451 1.00 0.74 C ATOM 0 H THR C 25 4.350 7.626 -5.016 1.00 0.25 H new ATOM 0 HA THR C 25 6.452 7.693 -3.132 1.00 0.26 H new ATOM 0 HB THR C 25 4.134 9.628 -3.503 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.636 10.669 -4.987 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.729 11.316 -2.685 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.442 10.042 -1.476 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.944 10.041 -2.431 1.00 0.74 H new ATOM 346 N CYS C 26 3.388 7.395 -1.931 1.00 0.16 N ATOM 347 CA CYS C 26 2.619 7.042 -0.742 1.00 0.16 C ATOM 348 C CYS C 26 3.045 5.672 -0.204 1.00 0.16 C ATOM 349 O CYS C 26 3.082 5.448 1.005 1.00 0.21 O ATOM 350 CB CYS C 26 1.125 7.049 -1.073 1.00 0.17 C ATOM 351 SG CYS C 26 0.540 8.625 -1.735 1.00 0.20 S ATOM 0 H CYS C 26 2.826 7.515 -2.774 1.00 0.16 H new ATOM 0 HA CYS C 26 2.815 7.782 0.034 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.918 6.261 -1.797 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.560 6.811 -0.172 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.114 8.416 -2.839 1.00 0.20 H new ATOM 356 N SER C 27 3.383 4.772 -1.118 1.00 0.16 N ATOM 357 CA SER C 27 3.843 3.438 -0.762 1.00 0.21 C ATOM 358 C SER C 27 5.203 3.505 -0.078 1.00 0.22 C ATOM 359 O SER C 27 5.499 2.724 0.813 1.00 0.29 O ATOM 360 CB SER C 27 3.932 2.559 -2.015 1.00 0.26 C ATOM 361 OG SER C 27 4.386 1.251 -1.704 1.00 1.03 O ATOM 0 H SER C 27 3.346 4.946 -2.122 1.00 0.16 H new ATOM 0 HA SER C 27 3.125 3.000 -0.069 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.953 2.502 -2.490 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.609 3.018 -2.735 1.00 0.26 H new ATOM 0 HG SER C 27 4.732 0.823 -2.515 1.00 1.03 H new ATOM 367 N ARG C 28 6.022 4.455 -0.491 1.00 0.20 N ATOM 368 CA ARG C 28 7.368 4.574 0.043 1.00 0.25 C ATOM 369 C ARG C 28 7.357 5.153 1.452 1.00 0.23 C ATOM 370 O ARG C 28 8.191 4.801 2.286 1.00 0.31 O ATOM 371 CB ARG C 28 8.218 5.437 -0.884 1.00 0.33 C ATOM 372 CG ARG C 28 8.518 4.772 -2.218 1.00 0.42 C ATOM 373 CD ARG C 28 9.161 5.738 -3.196 1.00 0.57 C ATOM 374 NE ARG C 28 10.484 6.174 -2.754 1.00 1.30 N ATOM 375 CZ ARG C 28 11.157 7.184 -3.303 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.634 7.863 -4.322 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.351 7.518 -2.835 1.00 2.57 N ATOM 0 H ARG C 28 5.780 5.154 -1.193 1.00 0.20 H new ATOM 0 HA ARG C 28 7.803 3.576 0.101 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.703 6.381 -1.064 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.157 5.677 -0.386 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.180 3.921 -2.059 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.594 4.382 -2.646 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.245 5.261 -4.172 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.517 6.608 -3.321 1.00 0.57 H new ATOM 0 HE ARG C 28 10.918 5.675 -1.978 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.715 7.610 -4.685 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.153 8.636 -4.740 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.755 7.002 -2.054 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.866 8.291 -3.256 1.00 2.57 H new ATOM 391 N VAL C 29 6.406 6.035 1.723 1.00 0.20 N ATOM 392 CA VAL C 29 6.335 6.694 3.019 1.00 0.25 C ATOM 393 C VAL C 29 5.499 5.911 4.035 1.00 0.22 C ATOM 394 O VAL C 29 5.771 5.972 5.236 1.00 0.31 O ATOM 395 CB VAL C 29 5.797 8.134 2.891 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.769 8.989 2.097 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.426 8.153 2.236 1.00 0.89 C ATOM 0 H VAL C 29 5.676 6.310 1.066 1.00 0.20 H new ATOM 0 HA VAL C 29 7.358 6.731 3.394 1.00 0.25 H new ATOM 0 HB VAL C 29 5.697 8.547 3.895 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.378 10.003 2.014 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.733 9.013 2.606 1.00 1.04 H new ATOM 0 HG13 VAL C 29 6.895 8.566 1.100 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.073 9.182 2.160 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.493 7.718 1.239 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.727 7.573 2.839 1.00 0.89 H new ATOM 407 N PHE C 30 4.491 5.178 3.566 1.00 0.15 N ATOM 408 CA PHE C 30 3.644 4.382 4.458 1.00 0.17 C ATOM 409 C PHE C 30 3.326 3.025 3.836 1.00 0.17 C ATOM 410 O PHE C 30 2.165 2.706 3.592 1.00 0.25 O ATOM 411 CB PHE C 30 2.328 5.113 4.772 1.00 0.20 C ATOM 412 CG PHE C 30 2.493 6.419 5.501 1.00 0.32 C ATOM 413 CD1 PHE C 30 2.893 6.445 6.830 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.260 7.624 4.854 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.050 7.646 7.497 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.418 8.825 5.518 1.00 0.54 C ATOM 417 CZ PHE C 30 2.783 8.830 6.855 1.00 0.62 C ATOM 0 H PHE C 30 4.240 5.117 2.579 1.00 0.15 H new ATOM 0 HA PHE C 30 4.199 4.234 5.385 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.799 5.299 3.837 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.697 4.456 5.370 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.084 5.517 7.349 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.951 7.623 3.819 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.383 7.653 8.524 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.258 9.757 4.997 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.857 9.764 7.391 1.00 0.62 H new ATOM 427 N HIS C 31 4.359 2.231 3.582 1.00 0.17 N ATOM 428 CA HIS C 31 4.179 0.940 2.923 1.00 0.20 C ATOM 429 C HIS C 31 3.459 -0.060 3.817 1.00 0.22 C ATOM 430 O HIS C 31 2.465 -0.642 3.415 1.00 0.25 O ATOM 431 CB HIS C 31 5.529 0.359 2.496 1.00 0.26 C ATOM 432 CG HIS C 31 5.421 -0.901 1.680 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.997 -0.940 0.369 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.712 -2.185 2.016 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.042 -2.219 -0.041 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.473 -3.015 0.921 1.00 0.37 N ATOM 0 H HIS C 31 5.325 2.455 3.820 1.00 0.17 H new ATOM 0 HA HIS C 31 3.562 1.117 2.042 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.070 1.109 1.918 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.123 0.153 3.387 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.702 -0.140 -0.191 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.072 -2.512 2.980 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.762 -2.553 -1.029 1.00 0.38 H new ATOM 444 N GLU C 32 3.930 -0.225 5.042 1.00 0.27 N ATOM 445 CA GLU C 32 3.404 -1.265 5.916 1.00 0.33 C ATOM 446 C GLU C 32 1.974 -0.935 6.320 1.00 0.35 C ATOM 447 O GLU C 32 1.091 -1.791 6.300 1.00 0.41 O ATOM 448 CB GLU C 32 4.279 -1.416 7.155 1.00 0.42 C ATOM 449 CG GLU C 32 3.852 -2.560 8.058 1.00 0.90 C ATOM 450 CD GLU C 32 4.662 -2.630 9.330 1.00 1.72 C ATOM 451 OE1 GLU C 32 4.477 -1.762 10.207 1.00 2.56 O ATOM 452 OE2 GLU C 32 5.488 -3.558 9.464 1.00 2.15 O ATOM 0 H GLU C 32 4.671 0.343 5.453 1.00 0.27 H new ATOM 0 HA GLU C 32 3.409 -2.210 5.373 1.00 0.33 H new ATOM 0 HB2 GLU C 32 5.312 -1.574 6.844 1.00 0.42 H new ATOM 0 HB3 GLU C 32 4.256 -0.486 7.723 1.00 0.42 H new ATOM 0 HG2 GLU C 32 2.798 -2.445 8.309 1.00 0.90 H new ATOM 0 HG3 GLU C 32 3.950 -3.501 7.517 1.00 0.90 H new ATOM 459 N ASP C 33 1.762 0.329 6.653 1.00 0.35 N ATOM 460 CA ASP C 33 0.446 0.828 7.039 1.00 0.39 C ATOM 461 C ASP C 33 -0.528 0.726 5.872 1.00 0.38 C ATOM 462 O ASP C 33 -1.742 0.692 6.059 1.00 0.44 O ATOM 463 CB ASP C 33 0.544 2.280 7.516 1.00 0.42 C ATOM 464 CG ASP C 33 1.330 2.425 8.805 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.557 2.195 8.791 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.725 2.762 9.846 1.00 1.28 O ATOM 0 H ASP C 33 2.494 1.039 6.664 1.00 0.35 H new ATOM 0 HA ASP C 33 0.074 0.213 7.859 1.00 0.39 H new ATOM 0 HB2 ASP C 33 1.016 2.882 6.739 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.460 2.678 7.662 1.00 0.42 H new ATOM 471 N CYS C 34 0.018 0.691 4.667 1.00 0.32 N ATOM 472 CA CYS C 34 -0.784 0.616 3.454 1.00 0.34 C ATOM 473 C CYS C 34 -1.520 -0.720 3.362 1.00 0.45 C ATOM 474 O CYS C 34 -2.594 -0.808 2.770 1.00 0.71 O ATOM 475 CB CYS C 34 0.108 0.798 2.226 1.00 0.37 C ATOM 476 SG CYS C 34 -0.798 1.164 0.698 1.00 1.35 S ATOM 0 H CYS C 34 1.024 0.714 4.501 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.525 1.415 3.489 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.813 1.606 2.420 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.695 -0.109 2.079 1.00 0.37 H new ATOM 481 N HIS C 35 -0.946 -1.758 3.960 1.00 0.36 N ATOM 482 CA HIS C 35 -1.537 -3.089 3.896 1.00 0.44 C ATOM 483 C HIS C 35 -2.285 -3.401 5.189 1.00 0.54 C ATOM 484 O HIS C 35 -2.790 -4.507 5.375 1.00 0.71 O ATOM 485 CB HIS C 35 -0.457 -4.159 3.662 1.00 0.37 C ATOM 486 CG HIS C 35 0.498 -3.845 2.547 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.300 -4.181 1.224 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.680 -3.189 2.591 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.356 -3.732 0.528 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.224 -3.117 1.313 1.00 0.39 N ATOM 0 H HIS C 35 -0.077 -1.704 4.492 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.236 -3.104 3.060 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.111 -4.292 4.583 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.945 -5.110 3.448 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.504 -4.680 0.843 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.133 -2.783 3.483 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.481 -3.857 -0.537 1.00 0.38 H new ATOM 691 N CYS C 48 -5.758 4.551 -3.646 1.00 0.39 N ATOM 692 CA CYS C 48 -4.876 4.986 -2.575 1.00 0.28 C ATOM 693 C CYS C 48 -5.707 5.534 -1.425 1.00 0.25 C ATOM 694 O CYS C 48 -6.193 6.668 -1.477 1.00 0.27 O ATOM 695 CB CYS C 48 -3.894 6.044 -3.078 1.00 0.24 C ATOM 696 SG CYS C 48 -2.672 6.592 -1.854 1.00 0.19 S ATOM 0 HA CYS C 48 -4.297 4.132 -2.224 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.366 5.646 -3.945 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.459 6.911 -3.419 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.539 7.883 -1.922 1.00 0.19 H new ATOM 701 N ILE C 49 -5.868 4.717 -0.391 1.00 0.27 N ATOM 702 CA ILE C 49 -6.713 5.064 0.747 1.00 0.34 C ATOM 703 C ILE C 49 -6.245 6.345 1.432 1.00 0.35 C ATOM 704 O ILE C 49 -7.061 7.154 1.875 1.00 0.46 O ATOM 705 CB ILE C 49 -6.783 3.915 1.787 1.00 0.39 C ATOM 706 CG1 ILE C 49 -5.373 3.434 2.168 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.631 2.761 1.257 1.00 0.46 C ATOM 708 CD1 ILE C 49 -5.360 2.297 3.169 1.00 0.47 C ATOM 0 H ILE C 49 -5.421 3.803 -0.317 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.712 5.229 0.344 1.00 0.34 H new ATOM 0 HB ILE C 49 -7.260 4.299 2.689 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.852 3.115 1.265 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.813 4.273 2.580 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.668 1.965 2.001 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.642 3.115 1.054 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -7.190 2.378 0.337 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -4.330 2.015 3.386 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.850 2.616 4.089 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.891 1.440 2.753 1.00 0.47 H new ATOM 720 N PHE C 50 -4.935 6.549 1.489 1.00 0.30 N ATOM 721 CA PHE C 50 -4.389 7.720 2.166 1.00 0.37 C ATOM 722 C PHE C 50 -4.650 8.993 1.366 1.00 0.40 C ATOM 723 O PHE C 50 -4.889 10.048 1.943 1.00 0.57 O ATOM 724 CB PHE C 50 -2.890 7.559 2.436 1.00 0.39 C ATOM 725 CG PHE C 50 -2.558 6.398 3.334 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.878 6.431 4.683 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.924 5.274 2.831 1.00 0.60 C ATOM 728 CE1 PHE C 50 -2.575 5.367 5.509 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.618 4.207 3.652 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.943 4.252 4.993 1.00 0.89 C ATOM 0 H PHE C 50 -4.237 5.927 1.080 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.901 7.807 3.125 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.370 7.432 1.486 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.511 8.476 2.887 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -3.371 7.300 5.093 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.666 5.232 1.783 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -2.832 5.406 6.557 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.124 3.337 3.245 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.704 3.418 5.637 1.00 0.89 H new ATOM 740 N CYS C 51 -4.623 8.895 0.041 1.00 0.27 N ATOM 741 CA CYS C 51 -4.903 10.052 -0.807 1.00 0.31 C ATOM 742 C CYS C 51 -6.374 10.453 -0.720 1.00 0.46 C ATOM 743 O CYS C 51 -6.721 11.609 -0.952 1.00 0.57 O ATOM 744 CB CYS C 51 -4.506 9.797 -2.268 1.00 0.24 C ATOM 745 SG CYS C 51 -2.795 10.247 -2.669 1.00 0.29 S ATOM 0 H CYS C 51 -4.412 8.036 -0.467 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.295 10.876 -0.434 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.653 8.741 -2.493 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.178 10.358 -2.918 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.300 9.375 -3.496 1.00 0.29 H new