USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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: A 26 SER OG : rot 180:sc= -0.103 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.61 K(o=-0.71,f=-4.3!) USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= 0.132 USER MOD Set 2.2: A 18 CYS SG : rot -39:sc= 0.172 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -4.35! C(o=-6.4!,f=-11!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -2.36 K(o=-6.4,f=-7.5) USER MOD Single : A 13 HIS : no HD1:sc= -0.142 X(o=-0.14,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.2 K(o=-0.2,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.701 10.262 -3.392 1.00 0.00 N ATOM 137 CA HIS A 13 0.122 8.931 -3.250 1.00 0.00 C ATOM 138 C HIS A 13 -1.216 8.996 -2.520 1.00 0.00 C ATOM 139 O HIS A 13 -1.278 9.371 -1.350 1.00 0.00 O ATOM 140 CB HIS A 13 1.084 8.012 -2.497 1.00 0.00 C ATOM 141 CG HIS A 13 2.452 7.950 -3.102 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.916 6.858 -3.805 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.459 8.855 -3.108 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.150 7.093 -4.215 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.502 8.298 -3.806 1.00 0.00 N ATOM 0 HA HIS A 13 -0.048 8.527 -4.248 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.167 8.354 -1.465 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.664 7.007 -2.466 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.445 9.833 -2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.766 6.415 -4.787 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.403 8.743 -3.980 1.00 0.00 H new ATOM 153 N ARG A 14 -2.284 8.627 -3.220 1.00 0.00 N ATOM 154 CA ARG A 14 -3.621 8.646 -2.639 1.00 0.00 C ATOM 155 C ARG A 14 -4.034 7.250 -2.181 1.00 0.00 C ATOM 156 O ARG A 14 -3.732 6.254 -2.839 1.00 0.00 O ATOM 157 CB ARG A 14 -4.634 9.182 -3.652 1.00 0.00 C ATOM 158 CG ARG A 14 -6.062 9.204 -3.133 1.00 0.00 C ATOM 159 CD ARG A 14 -7.067 9.022 -4.260 1.00 0.00 C ATOM 160 NE ARG A 14 -6.832 7.791 -5.010 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.304 7.574 -6.233 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.031 8.502 -6.840 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.047 6.428 -6.850 1.00 0.00 N ATOM 0 H ARG A 14 -2.249 8.312 -4.189 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.603 9.305 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.346 10.193 -3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.593 8.569 -4.553 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.194 8.413 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.251 10.149 -2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.076 9.008 -3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.011 9.875 -4.937 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.275 7.058 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.229 9.384 -6.368 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.392 8.333 -7.779 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.487 5.713 -6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.410 6.262 -7.789 1.00 0.00 H new ATOM 177 N CYS A 15 -4.726 7.185 -1.049 1.00 0.00 N ATOM 178 CA CYS A 15 -5.181 5.912 -0.501 1.00 0.00 C ATOM 179 C CYS A 15 -6.528 5.514 -1.097 1.00 0.00 C ATOM 180 O CYS A 15 -7.313 6.368 -1.510 1.00 0.00 O ATOM 181 CB CYS A 15 -5.289 5.998 1.022 1.00 0.00 C ATOM 182 SG CYS A 15 -5.850 4.457 1.816 1.00 0.00 S ATOM 0 H CYS A 15 -4.984 8.000 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.448 5.149 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.316 6.271 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.980 6.800 1.282 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.752 4.574 3.107 1.00 0.00 H new ATOM 187 N SER A 16 -6.789 4.211 -1.136 1.00 0.00 N ATOM 188 CA SER A 16 -8.040 3.699 -1.684 1.00 0.00 C ATOM 189 C SER A 16 -8.970 3.231 -0.569 1.00 0.00 C ATOM 190 O SER A 16 -10.193 3.269 -0.708 1.00 0.00 O ATOM 191 CB SER A 16 -7.764 2.545 -2.650 1.00 0.00 C ATOM 192 OG SER A 16 -8.962 1.875 -3.000 1.00 0.00 O ATOM 0 H SER A 16 -6.152 3.491 -0.795 1.00 0.00 H new ATOM 0 HA SER A 16 -8.529 4.509 -2.226 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.281 2.927 -3.549 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.070 1.840 -2.191 1.00 0.00 H new ATOM 0 HG SER A 16 -8.759 1.143 -3.619 1.00 0.00 H new ATOM 198 N ASP A 17 -8.382 2.791 0.538 1.00 0.00 N ATOM 199 CA ASP A 17 -9.156 2.317 1.679 1.00 0.00 C ATOM 200 C ASP A 17 -10.054 3.423 2.224 1.00 0.00 C ATOM 201 O ASP A 17 -11.250 3.220 2.434 1.00 0.00 O ATOM 202 CB ASP A 17 -8.224 1.811 2.781 1.00 0.00 C ATOM 203 CG ASP A 17 -7.913 0.334 2.644 1.00 0.00 C ATOM 204 OD1 ASP A 17 -7.352 -0.059 1.600 1.00 0.00 O ATOM 205 OD2 ASP A 17 -8.232 -0.429 3.580 1.00 0.00 O ATOM 0 H ASP A 17 -7.371 2.753 0.669 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.787 1.495 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.294 2.379 2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.682 1.994 3.753 1.00 0.00 H new ATOM 210 N CYS A 18 -9.470 4.595 2.451 1.00 0.00 N ATOM 211 CA CYS A 18 -10.215 5.734 2.973 1.00 0.00 C ATOM 212 C CYS A 18 -10.390 6.806 1.902 1.00 0.00 C ATOM 213 O CYS A 18 -11.480 7.345 1.719 1.00 0.00 O ATOM 214 CB CYS A 18 -9.501 6.324 4.190 1.00 0.00 C ATOM 215 SG CYS A 18 -7.748 6.726 3.900 1.00 0.00 S ATOM 0 H CYS A 18 -8.482 4.781 2.281 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.202 5.383 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.024 7.228 4.501 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.569 5.616 5.016 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.209 5.806 3.156 1.00 0.00 H new ATOM 220 N GLY A 19 -9.305 7.111 1.196 1.00 0.00 N ATOM 221 CA GLY A 19 -9.359 8.118 0.151 1.00 0.00 C ATOM 222 C GLY A 19 -8.614 9.384 0.528 1.00 0.00 C ATOM 223 O GLY A 19 -9.099 10.491 0.294 1.00 0.00 O ATOM 0 H GLY A 19 -8.390 6.679 1.329 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.934 7.709 -0.766 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.400 8.362 -0.061 1.00 0.00 H new ATOM 227 N LYS A 20 -7.433 9.221 1.114 1.00 0.00 N ATOM 228 CA LYS A 20 -6.619 10.359 1.524 1.00 0.00 C ATOM 229 C LYS A 20 -5.548 10.667 0.482 1.00 0.00 C ATOM 230 O LYS A 20 -5.505 10.045 -0.580 1.00 0.00 O ATOM 231 CB LYS A 20 -5.963 10.081 2.879 1.00 0.00 C ATOM 232 CG LYS A 20 -6.793 10.544 4.063 1.00 0.00 C ATOM 233 CD LYS A 20 -6.105 10.233 5.382 1.00 0.00 C ATOM 234 CE LYS A 20 -5.208 11.378 5.826 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.310 10.977 6.944 1.00 0.00 N ATOM 0 H LYS A 20 -7.018 8.311 1.316 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.272 11.227 1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.779 9.011 2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.992 10.575 2.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.969 11.617 3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.768 10.058 4.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.856 10.039 6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.512 9.324 5.279 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.608 11.718 4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.824 12.221 6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.715 11.785 7.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.883 10.677 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.705 10.189 6.637 1.00 0.00 H new ATOM 249 N PHE A 21 -4.685 11.628 0.793 1.00 0.00 N ATOM 250 CA PHE A 21 -3.614 12.017 -0.116 1.00 0.00 C ATOM 251 C PHE A 21 -2.311 12.247 0.644 1.00 0.00 C ATOM 252 O PHE A 21 -2.322 12.611 1.820 1.00 0.00 O ATOM 253 CB PHE A 21 -4.001 13.284 -0.882 1.00 0.00 C ATOM 254 CG PHE A 21 -3.056 13.620 -2.001 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.162 12.987 -3.228 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.063 14.570 -1.824 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.295 13.294 -4.260 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.194 14.882 -2.852 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.309 14.243 -4.071 1.00 0.00 C ATOM 0 H PHE A 21 -4.707 12.152 1.668 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.461 11.204 -0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.005 13.161 -1.289 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.040 14.122 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.931 12.245 -3.381 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.967 15.072 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.388 12.793 -5.212 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.425 15.625 -2.702 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.629 14.485 -4.875 1.00 0.00 H new ATOM 269 N PHE A 22 -1.190 12.031 -0.036 1.00 0.00 N ATOM 270 CA PHE A 22 0.122 12.213 0.575 1.00 0.00 C ATOM 271 C PHE A 22 1.144 12.675 -0.459 1.00 0.00 C ATOM 272 O PHE A 22 0.869 12.684 -1.660 1.00 0.00 O ATOM 273 CB PHE A 22 0.591 10.910 1.225 1.00 0.00 C ATOM 274 CG PHE A 22 -0.384 10.353 2.223 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.626 9.893 1.816 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.058 10.289 3.568 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.525 9.382 2.732 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.953 9.777 4.489 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.188 9.322 4.070 1.00 0.00 C ATOM 0 H PHE A 22 -1.163 11.730 -1.010 1.00 0.00 H new ATOM 0 HA PHE A 22 0.034 12.982 1.342 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.766 10.167 0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.546 11.084 1.720 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.894 9.934 0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.906 10.643 3.901 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.491 9.030 2.402 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.687 9.733 5.535 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.889 8.920 4.787 1.00 0.00 H new ATOM 289 N LEU A 23 2.324 13.059 0.015 1.00 0.00 N ATOM 290 CA LEU A 23 3.389 13.524 -0.867 1.00 0.00 C ATOM 291 C LEU A 23 4.636 12.659 -0.718 1.00 0.00 C ATOM 292 O LEU A 23 5.314 12.357 -1.699 1.00 0.00 O ATOM 293 CB LEU A 23 3.728 14.984 -0.565 1.00 0.00 C ATOM 294 CG LEU A 23 2.695 16.020 -1.010 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.589 16.051 -2.527 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.339 15.723 -0.385 1.00 0.00 C ATOM 0 H LEU A 23 2.568 13.058 1.005 1.00 0.00 H new ATOM 0 HA LEU A 23 3.035 13.445 -1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.876 15.087 0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.679 15.221 -1.042 1.00 0.00 H new ATOM 0 HG LEU A 23 3.023 17.002 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.849 16.794 -2.825 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.557 16.312 -2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.284 15.070 -2.891 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.616 16.470 -0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.004 14.733 -0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.425 15.753 0.701 1.00 0.00 H new ATOM 308 N GLN A 24 4.931 12.262 0.516 1.00 0.00 N ATOM 309 CA GLN A 24 6.096 11.430 0.793 1.00 0.00 C ATOM 310 C GLN A 24 5.709 9.956 0.860 1.00 0.00 C ATOM 311 O GLN A 24 5.006 9.531 1.776 1.00 0.00 O ATOM 312 CB GLN A 24 6.753 11.857 2.106 1.00 0.00 C ATOM 313 CG GLN A 24 6.993 13.355 2.208 1.00 0.00 C ATOM 314 CD GLN A 24 8.202 13.697 3.055 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.937 12.812 3.495 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.417 14.986 3.288 1.00 0.00 N ATOM 0 H GLN A 24 4.379 12.503 1.339 1.00 0.00 H new ATOM 0 HA GLN A 24 6.808 11.563 -0.022 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.123 11.541 2.937 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.705 11.337 2.212 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.127 13.766 1.208 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.110 13.832 2.633 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.783 15.686 2.904 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.217 15.276 3.851 1.00 0.00 H new ATOM 325 N ALA A 25 6.172 9.183 -0.116 1.00 0.00 N ATOM 326 CA ALA A 25 5.875 7.757 -0.166 1.00 0.00 C ATOM 327 C ALA A 25 5.807 7.160 1.235 1.00 0.00 C ATOM 328 O ALA A 25 4.793 6.582 1.625 1.00 0.00 O ATOM 329 CB ALA A 25 6.920 7.030 -1.001 1.00 0.00 C ATOM 0 H ALA A 25 6.754 9.520 -0.883 1.00 0.00 H new ATOM 0 HA ALA A 25 4.898 7.631 -0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.686 5.966 -1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.918 7.430 -2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.905 7.173 -0.556 1.00 0.00 H new ATOM 335 N SER A 26 6.892 7.305 1.989 1.00 0.00 N ATOM 336 CA SER A 26 6.957 6.776 3.346 1.00 0.00 C ATOM 337 C SER A 26 5.681 7.101 4.117 1.00 0.00 C ATOM 338 O SER A 26 5.005 6.207 4.625 1.00 0.00 O ATOM 339 CB SER A 26 8.170 7.348 4.082 1.00 0.00 C ATOM 340 OG SER A 26 8.157 8.765 4.062 1.00 0.00 O ATOM 0 H SER A 26 7.738 7.785 1.683 1.00 0.00 H new ATOM 0 HA SER A 26 7.057 5.692 3.283 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.173 6.996 5.114 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.086 6.983 3.618 1.00 0.00 H new ATOM 0 HG SER A 26 8.941 9.106 4.540 1.00 0.00 H new ATOM 346 N ASN A 27 5.357 8.387 4.198 1.00 0.00 N ATOM 347 CA ASN A 27 4.163 8.832 4.907 1.00 0.00 C ATOM 348 C ASN A 27 2.917 8.140 4.361 1.00 0.00 C ATOM 349 O ASN A 27 1.945 7.927 5.085 1.00 0.00 O ATOM 350 CB ASN A 27 4.010 10.350 4.790 1.00 0.00 C ATOM 351 CG ASN A 27 5.172 11.097 5.416 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.334 10.754 5.201 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.861 12.126 6.196 1.00 0.00 N ATOM 0 H ASN A 27 5.905 9.140 3.781 1.00 0.00 H new ATOM 0 HA ASN A 27 4.274 8.565 5.958 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.929 10.625 3.738 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.082 10.657 5.272 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.600 12.667 6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.883 12.375 6.346 1.00 0.00 H new ATOM 360 N PHE A 28 2.955 7.792 3.079 1.00 0.00 N ATOM 361 CA PHE A 28 1.829 7.125 2.434 1.00 0.00 C ATOM 362 C PHE A 28 1.794 5.644 2.799 1.00 0.00 C ATOM 363 O PHE A 28 0.725 5.037 2.870 1.00 0.00 O ATOM 364 CB PHE A 28 1.915 7.287 0.915 1.00 0.00 C ATOM 365 CG PHE A 28 0.980 6.384 0.163 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.309 6.795 -0.137 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.390 5.125 -0.246 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.172 5.966 -0.828 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.531 4.292 -0.938 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.751 4.713 -1.231 1.00 0.00 C ATOM 0 H PHE A 28 3.753 7.961 2.466 1.00 0.00 H new ATOM 0 HA PHE A 28 0.910 7.590 2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.695 8.322 0.655 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.937 7.088 0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.643 7.774 0.173 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.392 4.791 -0.021 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.175 6.297 -1.053 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.862 3.312 -1.249 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.423 4.065 -1.774 1.00 0.00 H new ATOM 380 N ILE A 29 2.970 5.069 3.028 1.00 0.00 N ATOM 381 CA ILE A 29 3.074 3.660 3.385 1.00 0.00 C ATOM 382 C ILE A 29 2.621 3.422 4.821 1.00 0.00 C ATOM 383 O ILE A 29 1.815 2.531 5.088 1.00 0.00 O ATOM 384 CB ILE A 29 4.515 3.142 3.220 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.994 3.352 1.782 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.597 1.672 3.603 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.444 2.975 1.568 1.00 0.00 C ATOM 0 H ILE A 29 3.864 5.557 2.973 1.00 0.00 H new ATOM 0 HA ILE A 29 2.420 3.113 2.705 1.00 0.00 H new ATOM 0 HB ILE A 29 5.167 3.707 3.886 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.370 2.762 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.855 4.398 1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.622 1.321 3.481 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.293 1.549 4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.935 1.091 2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.715 3.149 0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.077 3.582 2.215 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.585 1.921 1.808 1.00 0.00 H new ATOM 399 N GLN A 30 3.144 4.226 5.741 1.00 0.00 N ATOM 400 CA GLN A 30 2.792 4.103 7.151 1.00 0.00 C ATOM 401 C GLN A 30 1.317 4.422 7.374 1.00 0.00 C ATOM 402 O GLN A 30 0.804 4.293 8.486 1.00 0.00 O ATOM 403 CB GLN A 30 3.661 5.034 7.998 1.00 0.00 C ATOM 404 CG GLN A 30 5.124 5.044 7.586 1.00 0.00 C ATOM 405 CD GLN A 30 6.043 5.487 8.707 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.653 6.271 9.572 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.273 4.986 8.697 1.00 0.00 N ATOM 0 H GLN A 30 3.812 4.969 5.536 1.00 0.00 H new ATOM 0 HA GLN A 30 2.972 3.072 7.456 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.266 6.048 7.930 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.589 4.734 9.043 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.412 4.045 7.259 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.252 5.709 6.732 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.554 4.339 7.960 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.936 5.248 9.426 1.00 0.00 H new ATOM 416 N HIS A 31 0.640 4.840 6.309 1.00 0.00 N ATOM 417 CA HIS A 31 -0.777 5.177 6.389 1.00 0.00 C ATOM 418 C HIS A 31 -1.641 4.003 5.939 1.00 0.00 C ATOM 419 O HIS A 31 -2.725 3.775 6.477 1.00 0.00 O ATOM 420 CB HIS A 31 -1.079 6.406 5.530 1.00 0.00 C ATOM 421 CG HIS A 31 -2.512 6.501 5.104 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.505 7.014 5.911 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.116 6.146 3.946 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.658 6.969 5.268 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.450 6.447 4.073 1.00 0.00 N ATOM 0 H HIS A 31 1.049 4.953 5.382 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.014 5.402 7.429 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.814 7.304 6.089 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.445 6.384 4.643 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.370 7.372 6.857 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.638 5.708 3.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.610 7.303 5.654 1.00 0.00 H new ATOM 433 N ARG A 32 -1.155 3.261 4.950 1.00 0.00 N ATOM 434 CA ARG A 32 -1.883 2.111 4.427 1.00 0.00 C ATOM 435 C ARG A 32 -1.908 0.974 5.444 1.00 0.00 C ATOM 436 O ARG A 32 -2.629 -0.009 5.274 1.00 0.00 O ATOM 437 CB ARG A 32 -1.248 1.628 3.122 1.00 0.00 C ATOM 438 CG ARG A 32 -1.112 2.718 2.071 1.00 0.00 C ATOM 439 CD ARG A 32 -2.350 2.802 1.192 1.00 0.00 C ATOM 440 NE ARG A 32 -2.697 1.509 0.610 1.00 0.00 N ATOM 441 CZ ARG A 32 -2.010 0.936 -0.371 1.00 0.00 C ATOM 442 NH1 ARG A 32 -0.943 1.539 -0.878 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.388 -0.243 -0.848 1.00 0.00 N ATOM 0 H ARG A 32 -0.259 3.436 4.494 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.909 2.422 4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.261 1.218 3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.849 0.815 2.714 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.946 3.678 2.560 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.237 2.520 1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.189 3.171 1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.180 3.525 0.394 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.512 1.019 0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.648 2.445 -0.514 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.417 1.096 -1.632 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.208 -0.711 -0.461 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.859 -0.682 -1.602 1.00 0.00 H new ATOM 457 N ARG A 33 -1.115 1.116 6.502 1.00 0.00 N ATOM 458 CA ARG A 33 -1.045 0.101 7.545 1.00 0.00 C ATOM 459 C ARG A 33 -2.272 0.165 8.450 1.00 0.00 C ATOM 460 O ARG A 33 -2.840 -0.865 8.815 1.00 0.00 O ATOM 461 CB ARG A 33 0.226 0.282 8.378 1.00 0.00 C ATOM 462 CG ARG A 33 1.242 1.218 7.743 1.00 0.00 C ATOM 463 CD ARG A 33 2.664 0.835 8.120 1.00 0.00 C ATOM 464 NE ARG A 33 3.105 1.503 9.341 1.00 0.00 N ATOM 465 CZ ARG A 33 4.099 1.059 10.103 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.752 -0.046 9.771 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.443 1.723 11.200 1.00 0.00 N ATOM 0 H ARG A 33 -0.513 1.924 6.659 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.020 -0.877 7.064 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.046 0.667 9.361 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.690 -0.692 8.534 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.133 1.194 6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.043 2.242 8.060 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.725 -0.245 8.255 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.338 1.092 7.303 1.00 0.00 H new ATOM 0 HE ARG A 33 2.624 2.357 9.624 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.492 -0.558 8.928 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.514 -0.384 10.358 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.944 2.574 11.458 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.206 1.382 11.785 1.00 0.00 H new ATOM 481 N ILE A 34 -2.673 1.380 8.808 1.00 0.00 N ATOM 482 CA ILE A 34 -3.833 1.577 9.669 1.00 0.00 C ATOM 483 C ILE A 34 -4.984 0.665 9.260 1.00 0.00 C ATOM 484 O ILE A 34 -5.695 0.126 10.109 1.00 0.00 O ATOM 485 CB ILE A 34 -4.315 3.040 9.637 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.229 3.271 8.431 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.127 3.989 9.598 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.810 4.667 8.373 1.00 0.00 C ATOM 0 H ILE A 34 -2.213 2.242 8.516 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.519 1.328 10.683 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.884 3.240 10.545 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.666 3.082 7.517 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.044 2.548 8.459 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.484 5.019 9.576 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.511 3.838 10.485 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.533 3.792 8.706 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.447 4.760 7.493 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.401 4.853 9.270 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.001 5.395 8.314 1.00 0.00 H new ATOM 500 N HIS A 35 -5.160 0.493 7.954 1.00 0.00 N ATOM 501 CA HIS A 35 -6.224 -0.357 7.431 1.00 0.00 C ATOM 502 C HIS A 35 -5.881 -1.832 7.617 1.00 0.00 C ATOM 503 O HIS A 35 -6.769 -2.676 7.744 1.00 0.00 O ATOM 504 CB HIS A 35 -6.462 -0.060 5.950 1.00 0.00 C ATOM 505 CG HIS A 35 -6.556 1.402 5.641 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.596 2.198 6.073 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.731 2.213 4.938 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.407 3.434 5.648 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.282 3.471 4.957 1.00 0.00 N ATOM 0 H HIS A 35 -4.580 0.931 7.238 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.135 -0.140 7.988 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.651 -0.495 5.366 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.382 -0.550 5.633 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.387 1.882 6.633 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.811 1.924 4.452 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.062 4.273 5.834 1.00 0.00 H new