USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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 Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.151 K(o=-0.15,f=-1.9!) USER MOD Single : A 21 LYS NZ :NH3+ -138:sc= -0.376 (180deg=-1.11!) USER MOD Single : A 26 HIS : no HD1:sc= -0.0108 K(o=-0.011,f=-1.1) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 121:sc= 0.162 USER MOD Single : A 41 CYS SG : rot 30:sc= 0.133 USER MOD Single : A 45 THR OG1 : rot -110:sc= -0.408 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.708 4.351 -5.440 1.00 0.00 N ATOM 126 CA LEU A 13 3.451 2.946 -5.176 1.00 0.00 C ATOM 127 C LEU A 13 4.531 2.401 -4.239 1.00 0.00 C ATOM 128 O LEU A 13 4.222 1.835 -3.192 1.00 0.00 O ATOM 129 CB LEU A 13 3.326 2.169 -6.488 1.00 0.00 C ATOM 130 CG LEU A 13 1.901 1.898 -6.974 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.701 2.412 -8.402 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.550 0.415 -6.844 1.00 0.00 C ATOM 0 HA LEU A 13 2.495 2.823 -4.667 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.855 2.720 -7.265 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.837 1.213 -6.371 1.00 0.00 H new ATOM 0 HG LEU A 13 1.212 2.449 -6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.680 2.207 -8.723 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.881 3.487 -8.430 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.400 1.909 -9.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.532 0.250 -7.196 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.242 -0.177 -7.444 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.626 0.113 -5.799 1.00 0.00 H new ATOM 143 N ALA A 14 5.776 2.591 -4.649 1.00 0.00 N ATOM 144 CA ALA A 14 6.904 2.126 -3.860 1.00 0.00 C ATOM 145 C ALA A 14 6.631 2.398 -2.379 1.00 0.00 C ATOM 146 O ALA A 14 6.684 1.485 -1.557 1.00 0.00 O ATOM 147 CB ALA A 14 8.185 2.802 -4.350 1.00 0.00 C ATOM 0 H ALA A 14 6.029 3.061 -5.518 1.00 0.00 H new ATOM 0 HA ALA A 14 7.038 1.051 -3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.030 2.452 -3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.349 2.554 -5.399 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.090 3.883 -4.244 1.00 0.00 H new ATOM 153 N THR A 15 6.346 3.658 -2.085 1.00 0.00 N ATOM 154 CA THR A 15 6.064 4.062 -0.718 1.00 0.00 C ATOM 155 C THR A 15 4.869 3.283 -0.166 1.00 0.00 C ATOM 156 O THR A 15 5.010 2.509 0.779 1.00 0.00 O ATOM 157 CB THR A 15 5.860 5.578 -0.705 1.00 0.00 C ATOM 158 OG1 THR A 15 7.105 6.100 -1.162 1.00 0.00 O ATOM 159 CG2 THR A 15 5.718 6.138 0.711 1.00 0.00 C ATOM 0 H THR A 15 6.304 4.413 -2.770 1.00 0.00 H new ATOM 0 HA THR A 15 6.898 3.826 -0.057 1.00 0.00 H new ATOM 0 HB THR A 15 4.972 5.829 -1.285 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.060 7.079 -1.186 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.575 7.218 0.663 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.858 5.680 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.620 5.916 1.282 1.00 0.00 H new ATOM 167 N LEU A 16 3.718 3.514 -0.783 1.00 0.00 N ATOM 168 CA LEU A 16 2.499 2.843 -0.366 1.00 0.00 C ATOM 169 C LEU A 16 2.786 1.355 -0.157 1.00 0.00 C ATOM 170 O LEU A 16 2.689 0.851 0.962 1.00 0.00 O ATOM 171 CB LEU A 16 1.369 3.117 -1.361 1.00 0.00 C ATOM 172 CG LEU A 16 0.829 4.549 -1.384 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.020 4.794 -2.633 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.063 4.866 -0.098 1.00 0.00 C ATOM 0 H LEU A 16 3.605 4.156 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 16 2.155 3.239 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.723 2.867 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.543 2.442 -1.138 1.00 0.00 H new ATOM 0 HG LEU A 16 1.676 5.234 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.392 5.819 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.588 4.636 -3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.863 4.103 -2.642 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.310 5.889 -0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.776 4.178 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.729 4.757 0.758 1.00 0.00 H new ATOM 185 N ALA A 17 3.133 0.693 -1.250 1.00 0.00 N ATOM 186 CA ALA A 17 3.435 -0.727 -1.201 1.00 0.00 C ATOM 187 C ALA A 17 4.231 -1.032 0.069 1.00 0.00 C ATOM 188 O ALA A 17 4.044 -2.078 0.689 1.00 0.00 O ATOM 189 CB ALA A 17 4.185 -1.135 -2.470 1.00 0.00 C ATOM 0 H ALA A 17 3.212 1.114 -2.176 1.00 0.00 H new ATOM 0 HA ALA A 17 2.516 -1.312 -1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.411 -2.201 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.565 -0.926 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.114 -0.569 -2.541 1.00 0.00 H new ATOM 195 N GLN A 18 5.104 -0.098 0.421 1.00 0.00 N ATOM 196 CA GLN A 18 5.929 -0.253 1.607 1.00 0.00 C ATOM 197 C GLN A 18 5.052 -0.333 2.858 1.00 0.00 C ATOM 198 O GLN A 18 5.197 -1.249 3.665 1.00 0.00 O ATOM 199 CB GLN A 18 6.944 0.886 1.721 1.00 0.00 C ATOM 200 CG GLN A 18 8.349 0.343 1.991 1.00 0.00 C ATOM 201 CD GLN A 18 9.182 1.352 2.786 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.743 2.445 3.103 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.404 0.925 3.087 1.00 0.00 N ATOM 0 H GLN A 18 5.257 0.768 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 18 6.486 -1.185 1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.946 1.469 0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.650 1.561 2.525 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.281 -0.594 2.544 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.845 0.120 1.046 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.708 -0.002 2.790 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.038 1.525 3.615 1.00 0.00 H new ATOM 210 N ARG A 19 4.159 0.639 2.979 1.00 0.00 N ATOM 211 CA ARG A 19 3.258 0.690 4.117 1.00 0.00 C ATOM 212 C ARG A 19 2.292 -0.496 4.084 1.00 0.00 C ATOM 213 O ARG A 19 2.367 -1.385 4.931 1.00 0.00 O ATOM 214 CB ARG A 19 2.455 1.992 4.126 1.00 0.00 C ATOM 215 CG ARG A 19 3.382 3.209 4.102 1.00 0.00 C ATOM 216 CD ARG A 19 3.668 3.711 5.519 1.00 0.00 C ATOM 217 NE ARG A 19 5.079 3.448 5.875 1.00 0.00 N ATOM 218 CZ ARG A 19 5.711 4.016 6.910 1.00 0.00 C ATOM 219 NH1 ARG A 19 5.060 4.883 7.699 1.00 0.00 N ATOM 220 NH2 ARG A 19 6.994 3.718 7.159 1.00 0.00 N ATOM 0 H ARG A 19 4.041 1.397 2.307 1.00 0.00 H new ATOM 0 HA ARG A 19 3.865 0.644 5.021 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.791 2.020 3.262 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.824 2.028 5.014 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.319 2.947 3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.926 4.006 3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.461 4.779 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.007 3.215 6.230 1.00 0.00 H new ATOM 0 HE ARG A 19 5.604 2.793 5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.084 5.110 7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.541 5.316 8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.490 3.058 6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.474 4.151 7.948 1.00 0.00 H new ATOM 231 N VAL A 20 1.409 -0.471 3.096 1.00 0.00 N ATOM 232 CA VAL A 20 0.430 -1.534 2.942 1.00 0.00 C ATOM 233 C VAL A 20 1.093 -2.880 3.240 1.00 0.00 C ATOM 234 O VAL A 20 0.500 -3.738 3.891 1.00 0.00 O ATOM 235 CB VAL A 20 -0.194 -1.471 1.547 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.440 -0.583 1.544 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.824 -0.990 0.512 1.00 0.00 C ATOM 0 H VAL A 20 1.351 0.268 2.395 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.385 -1.409 3.655 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.500 -2.480 1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.864 -0.555 0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.177 -0.987 2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.168 0.427 1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.354 -0.954 -0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.175 0.006 0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.669 -1.678 0.486 1.00 0.00 H new ATOM 247 N LYS A 21 2.315 -3.024 2.748 1.00 0.00 N ATOM 248 CA LYS A 21 3.065 -4.250 2.954 1.00 0.00 C ATOM 249 C LYS A 21 3.497 -4.341 4.419 1.00 0.00 C ATOM 250 O LYS A 21 3.316 -5.376 5.060 1.00 0.00 O ATOM 251 CB LYS A 21 4.229 -4.339 1.964 1.00 0.00 C ATOM 252 CG LYS A 21 4.988 -5.658 2.126 1.00 0.00 C ATOM 253 CD LYS A 21 4.432 -6.729 1.185 1.00 0.00 C ATOM 254 CE LYS A 21 5.471 -7.820 0.922 1.00 0.00 C ATOM 255 NZ LYS A 21 5.110 -8.599 -0.285 1.00 0.00 N ATOM 0 H LYS A 21 2.804 -2.311 2.207 1.00 0.00 H new ATOM 0 HA LYS A 21 2.437 -5.118 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.851 -4.256 0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.909 -3.502 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.046 -5.501 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.913 -6.001 3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.537 -7.172 1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.134 -6.271 0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.455 -7.370 0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.537 -8.484 1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.276 -9.610 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.106 -8.447 -0.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.694 -8.287 -1.087 1.00 0.00 H new ATOM 265 N GLU A 22 4.056 -3.243 4.907 1.00 0.00 N ATOM 266 CA GLU A 22 4.513 -3.186 6.284 1.00 0.00 C ATOM 267 C GLU A 22 3.432 -3.723 7.225 1.00 0.00 C ATOM 268 O GLU A 22 3.732 -4.454 8.168 1.00 0.00 O ATOM 269 CB GLU A 22 4.917 -1.761 6.669 1.00 0.00 C ATOM 270 CG GLU A 22 6.402 -1.518 6.392 1.00 0.00 C ATOM 271 CD GLU A 22 7.166 -1.254 7.691 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.943 -2.027 8.648 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.956 -0.285 7.696 1.00 0.00 O ATOM 0 H GLU A 22 4.202 -2.386 4.373 1.00 0.00 H new ATOM 0 HA GLU A 22 5.396 -3.817 6.380 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.317 -1.045 6.108 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.708 -1.593 7.726 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.828 -2.384 5.885 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.516 -0.668 5.720 1.00 0.00 H new ATOM 278 N VAL A 23 2.198 -3.338 6.937 1.00 0.00 N ATOM 279 CA VAL A 23 1.070 -3.771 7.746 1.00 0.00 C ATOM 280 C VAL A 23 0.765 -5.240 7.442 1.00 0.00 C ATOM 281 O VAL A 23 0.469 -6.016 8.349 1.00 0.00 O ATOM 282 CB VAL A 23 -0.128 -2.850 7.509 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.386 -3.404 8.182 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.171 -1.428 7.990 1.00 0.00 C ATOM 0 H VAL A 23 1.954 -2.731 6.155 1.00 0.00 H new ATOM 0 HA VAL A 23 1.311 -3.701 8.807 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.313 -2.809 6.436 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.223 -2.731 7.998 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.615 -4.388 7.772 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.217 -3.489 9.255 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.697 -0.793 7.810 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.394 -1.444 9.057 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.029 -1.033 7.446 1.00 0.00 H new ATOM 294 N LEU A 24 0.847 -5.576 6.163 1.00 0.00 N ATOM 295 CA LEU A 24 0.583 -6.937 5.729 1.00 0.00 C ATOM 296 C LEU A 24 1.697 -7.390 4.783 1.00 0.00 C ATOM 297 O LEU A 24 1.606 -7.196 3.571 1.00 0.00 O ATOM 298 CB LEU A 24 -0.819 -7.044 5.124 1.00 0.00 C ATOM 299 CG LEU A 24 -1.984 -6.849 6.095 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.217 -6.306 5.370 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.289 -8.143 6.853 1.00 0.00 C ATOM 0 H LEU A 24 1.093 -4.929 5.413 1.00 0.00 H new ATOM 0 HA LEU A 24 0.590 -7.617 6.581 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.907 -6.304 4.328 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.919 -8.025 4.660 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.691 -6.104 6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.031 -6.177 6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.977 -5.345 4.914 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.522 -7.009 4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.121 -7.977 7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.554 -8.927 6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.410 -8.449 7.420 1.00 0.00 H new ATOM 312 N PRO A 25 2.750 -8.003 5.387 1.00 0.00 N ATOM 313 CA PRO A 25 3.880 -8.487 4.612 1.00 0.00 C ATOM 314 C PRO A 25 3.521 -9.770 3.860 1.00 0.00 C ATOM 315 O PRO A 25 4.146 -10.099 2.853 1.00 0.00 O ATOM 316 CB PRO A 25 4.996 -8.685 5.626 1.00 0.00 C ATOM 317 CG PRO A 25 4.318 -8.751 6.985 1.00 0.00 C ATOM 318 CD PRO A 25 2.892 -8.252 6.819 1.00 0.00 C ATOM 0 HA PRO A 25 4.186 -7.788 3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.551 -9.600 5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.711 -7.863 5.586 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.323 -9.773 7.365 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.855 -8.139 7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.171 -8.992 7.166 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.720 -7.344 7.398 1.00 0.00 H new ATOM 323 N HIS A 26 2.516 -10.460 4.378 1.00 0.00 N ATOM 324 CA HIS A 26 2.066 -11.700 3.769 1.00 0.00 C ATOM 325 C HIS A 26 1.731 -11.455 2.296 1.00 0.00 C ATOM 326 O HIS A 26 2.351 -12.041 1.410 1.00 0.00 O ATOM 327 CB HIS A 26 0.894 -12.296 4.551 1.00 0.00 C ATOM 328 CG HIS A 26 1.055 -12.220 6.051 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.575 -11.163 6.804 1.00 0.00 N ATOM 330 CD2 HIS A 26 1.646 -13.081 6.929 1.00 0.00 C ATOM 331 CE1 HIS A 26 0.870 -11.387 8.076 1.00 0.00 C ATOM 332 NE2 HIS A 26 1.535 -12.576 8.151 1.00 0.00 N ATOM 0 H HIS A 26 2.000 -10.184 5.213 1.00 0.00 H new ATOM 0 HA HIS A 26 2.866 -12.439 3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.021 -11.776 4.267 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.770 -13.340 4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.123 -14.015 6.673 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.627 -10.742 8.907 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.889 -13.006 9.006 1.00 0.00 H new ATOM 339 N VAL A 27 0.752 -10.589 2.081 1.00 0.00 N ATOM 340 CA VAL A 27 0.328 -10.259 0.730 1.00 0.00 C ATOM 341 C VAL A 27 1.552 -9.879 -0.106 1.00 0.00 C ATOM 342 O VAL A 27 2.478 -9.243 0.396 1.00 0.00 O ATOM 343 CB VAL A 27 -0.734 -9.159 0.769 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.291 -8.000 1.664 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.067 -8.668 -0.641 1.00 0.00 C ATOM 0 H VAL A 27 0.240 -10.106 2.819 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.135 -11.123 0.254 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.641 -9.584 1.198 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.064 -7.232 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.129 -8.365 2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.636 -7.576 1.278 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.825 -7.886 -0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.167 -8.268 -1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.447 -9.499 -1.235 1.00 0.00 H new ATOM 355 N PRO A 28 1.516 -10.294 -1.401 1.00 0.00 N ATOM 356 CA PRO A 28 2.611 -10.004 -2.310 1.00 0.00 C ATOM 357 C PRO A 28 2.588 -8.538 -2.745 1.00 0.00 C ATOM 358 O PRO A 28 1.590 -7.845 -2.553 1.00 0.00 O ATOM 359 CB PRO A 28 2.425 -10.970 -3.470 1.00 0.00 C ATOM 360 CG PRO A 28 0.982 -11.442 -3.392 1.00 0.00 C ATOM 361 CD PRO A 28 0.436 -11.050 -2.029 1.00 0.00 C ATOM 0 HA PRO A 28 3.589 -10.140 -1.848 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.624 -10.479 -4.423 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.115 -11.810 -3.393 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.389 -10.988 -4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.926 -12.522 -3.530 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.467 -10.447 -2.123 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.173 -11.929 -1.440 1.00 0.00 H new ATOM 366 N LEU A 29 3.700 -8.108 -3.323 1.00 0.00 N ATOM 367 CA LEU A 29 3.820 -6.736 -3.786 1.00 0.00 C ATOM 368 C LEU A 29 3.155 -6.605 -5.158 1.00 0.00 C ATOM 369 O LEU A 29 2.463 -5.625 -5.426 1.00 0.00 O ATOM 370 CB LEU A 29 5.283 -6.290 -3.767 1.00 0.00 C ATOM 371 CG LEU A 29 5.819 -5.800 -2.421 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.348 -5.765 -2.418 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.213 -4.446 -2.049 1.00 0.00 C ATOM 0 H LEU A 29 4.526 -8.685 -3.481 1.00 0.00 H new ATOM 0 HA LEU A 29 3.296 -6.059 -3.111 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.901 -7.125 -4.099 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.408 -5.491 -4.498 1.00 0.00 H new ATOM 0 HG LEU A 29 5.513 -6.511 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.702 -5.413 -1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.735 -6.767 -2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.698 -5.090 -3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.611 -4.121 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.466 -3.712 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.129 -4.539 -1.980 1.00 0.00 H new ATOM 384 N GLY A 30 3.389 -7.609 -5.991 1.00 0.00 N ATOM 385 CA GLY A 30 2.821 -7.619 -7.329 1.00 0.00 C ATOM 386 C GLY A 30 1.321 -7.322 -7.290 1.00 0.00 C ATOM 387 O GLY A 30 0.817 -6.541 -8.096 1.00 0.00 O ATOM 0 H GLY A 30 3.964 -8.421 -5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.326 -6.877 -7.948 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.991 -8.591 -7.793 1.00 0.00 H new ATOM 391 N VAL A 31 0.648 -7.961 -6.343 1.00 0.00 N ATOM 392 CA VAL A 31 -0.785 -7.776 -6.189 1.00 0.00 C ATOM 393 C VAL A 31 -1.053 -6.403 -5.569 1.00 0.00 C ATOM 394 O VAL A 31 -1.901 -5.655 -6.054 1.00 0.00 O ATOM 395 CB VAL A 31 -1.376 -8.927 -5.372 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.248 -8.656 -3.871 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.833 -9.182 -5.760 1.00 0.00 C ATOM 0 H VAL A 31 1.069 -8.607 -5.675 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.280 -7.797 -7.160 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.806 -9.827 -5.600 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.676 -9.489 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.196 -8.546 -3.610 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.782 -7.739 -3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.229 -10.005 -5.165 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.422 -8.283 -5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.888 -9.440 -6.818 1.00 0.00 H new ATOM 407 N ILE A 32 -0.315 -6.113 -4.508 1.00 0.00 N ATOM 408 CA ILE A 32 -0.463 -4.844 -3.817 1.00 0.00 C ATOM 409 C ILE A 32 -0.353 -3.702 -4.830 1.00 0.00 C ATOM 410 O ILE A 32 -1.206 -2.816 -4.866 1.00 0.00 O ATOM 411 CB ILE A 32 0.538 -4.741 -2.664 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.091 -5.593 -1.474 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.773 -3.282 -2.270 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.295 -6.076 -0.663 1.00 0.00 C ATOM 0 H ILE A 32 0.388 -6.736 -4.110 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.450 -4.772 -3.359 1.00 0.00 H new ATOM 0 HB ILE A 32 1.494 -5.139 -3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.573 -5.011 -0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.480 -6.451 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.488 -3.238 -1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.168 -2.733 -3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.169 -2.834 -1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.950 -6.679 0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.944 -6.677 -1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.850 -5.216 -0.288 1.00 0.00 H new ATOM 425 N GLN A 33 0.704 -3.759 -5.626 1.00 0.00 N ATOM 426 CA GLN A 33 0.936 -2.741 -6.637 1.00 0.00 C ATOM 427 C GLN A 33 -0.320 -2.540 -7.486 1.00 0.00 C ATOM 428 O GLN A 33 -0.662 -1.411 -7.837 1.00 0.00 O ATOM 429 CB GLN A 33 2.138 -3.101 -7.512 1.00 0.00 C ATOM 430 CG GLN A 33 3.437 -2.563 -6.908 1.00 0.00 C ATOM 431 CD GLN A 33 4.606 -2.737 -7.879 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.437 -3.060 -9.044 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.799 -2.506 -7.337 1.00 0.00 N ATOM 0 H GLN A 33 1.410 -4.494 -5.592 1.00 0.00 H new ATOM 0 HA GLN A 33 1.164 -1.802 -6.133 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.203 -4.184 -7.618 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.000 -2.690 -8.512 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.318 -1.508 -6.662 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.653 -3.086 -5.976 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.870 -2.239 -6.355 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.643 -2.596 -7.903 1.00 0.00 H new ATOM 440 N ARG A 34 -0.973 -3.651 -7.791 1.00 0.00 N ATOM 441 CA ARG A 34 -2.185 -3.610 -8.593 1.00 0.00 C ATOM 442 C ARG A 34 -3.368 -3.144 -7.743 1.00 0.00 C ATOM 443 O ARG A 34 -4.179 -2.336 -8.192 1.00 0.00 O ATOM 444 CB ARG A 34 -2.501 -4.986 -9.183 1.00 0.00 C ATOM 445 CG ARG A 34 -3.560 -4.881 -10.283 1.00 0.00 C ATOM 446 CD ARG A 34 -4.788 -5.728 -9.942 1.00 0.00 C ATOM 447 NE ARG A 34 -5.236 -6.473 -11.140 1.00 0.00 N ATOM 448 CZ ARG A 34 -4.545 -7.474 -11.703 1.00 0.00 C ATOM 449 NH1 ARG A 34 -3.370 -7.855 -11.181 1.00 0.00 N ATOM 450 NH2 ARG A 34 -5.028 -8.095 -12.788 1.00 0.00 N ATOM 0 H ARG A 34 -0.687 -4.585 -7.498 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.020 -2.906 -9.409 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.592 -5.429 -9.590 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.855 -5.651 -8.395 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.856 -3.840 -10.410 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.138 -5.211 -11.232 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.548 -6.425 -9.139 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -5.592 -5.088 -9.579 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.125 -6.208 -11.563 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.002 -7.383 -10.355 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.845 -8.617 -11.610 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.922 -7.806 -13.186 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.502 -8.857 -13.216 1.00 0.00 H new ATOM 461 N ASP A 35 -3.430 -3.674 -6.530 1.00 0.00 N ATOM 462 CA ASP A 35 -4.501 -3.322 -5.614 1.00 0.00 C ATOM 463 C ASP A 35 -4.509 -1.807 -5.402 1.00 0.00 C ATOM 464 O ASP A 35 -5.569 -1.202 -5.252 1.00 0.00 O ATOM 465 CB ASP A 35 -4.301 -3.989 -4.251 1.00 0.00 C ATOM 466 CG ASP A 35 -5.272 -5.130 -3.941 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.437 -4.813 -3.619 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.825 -6.295 -4.033 1.00 0.00 O ATOM 0 H ASP A 35 -2.756 -4.344 -6.161 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.441 -3.662 -6.048 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.283 -4.374 -4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.396 -3.230 -3.474 1.00 0.00 H new ATOM 472 N LEU A 36 -3.313 -1.236 -5.397 1.00 0.00 N ATOM 473 CA LEU A 36 -3.168 0.197 -5.208 1.00 0.00 C ATOM 474 C LEU A 36 -3.817 0.931 -6.382 1.00 0.00 C ATOM 475 O LEU A 36 -4.634 1.830 -6.183 1.00 0.00 O ATOM 476 CB LEU A 36 -1.698 0.562 -4.990 1.00 0.00 C ATOM 477 CG LEU A 36 -1.135 0.275 -3.596 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.370 0.548 -3.546 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.895 1.058 -2.525 1.00 0.00 C ATOM 0 H LEU A 36 -2.435 -1.741 -5.521 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.689 0.517 -4.306 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.098 0.021 -5.721 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.573 1.624 -5.199 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.278 -0.784 -3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.745 0.336 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.880 -0.091 -4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.558 1.593 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.474 0.835 -1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.807 2.126 -2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.947 0.771 -2.542 1.00 0.00 H new ATOM 490 N ALA A 37 -3.429 0.523 -7.581 1.00 0.00 N ATOM 491 CA ALA A 37 -3.963 1.130 -8.788 1.00 0.00 C ATOM 492 C ALA A 37 -5.485 0.977 -8.801 1.00 0.00 C ATOM 493 O ALA A 37 -6.184 1.736 -9.470 1.00 0.00 O ATOM 494 CB ALA A 37 -3.303 0.496 -10.014 1.00 0.00 C ATOM 0 H ALA A 37 -2.750 -0.221 -7.743 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.739 2.196 -8.812 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.704 0.952 -10.919 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.226 0.658 -9.972 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.508 -0.574 -10.025 1.00 0.00 H new ATOM 500 N LYS A 38 -5.954 -0.012 -8.054 1.00 0.00 N ATOM 501 CA LYS A 38 -7.381 -0.275 -7.971 1.00 0.00 C ATOM 502 C LYS A 38 -8.071 0.894 -7.265 1.00 0.00 C ATOM 503 O LYS A 38 -9.215 1.221 -7.572 1.00 0.00 O ATOM 504 CB LYS A 38 -7.638 -1.631 -7.311 1.00 0.00 C ATOM 505 CG LYS A 38 -8.392 -2.567 -8.257 1.00 0.00 C ATOM 506 CD LYS A 38 -7.506 -2.993 -9.430 1.00 0.00 C ATOM 507 CE LYS A 38 -8.099 -2.529 -10.761 1.00 0.00 C ATOM 508 NZ LYS A 38 -7.171 -2.829 -11.875 1.00 0.00 N ATOM 0 H LYS A 38 -5.371 -0.641 -7.501 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.814 -0.345 -8.969 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.690 -2.085 -7.024 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.214 -1.491 -6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.727 -3.449 -7.711 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.284 -2.067 -8.634 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.507 -2.574 -9.307 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.398 -4.078 -9.434 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.055 -3.025 -10.933 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.298 -1.458 -10.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.589 -2.507 -12.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.269 -2.336 -11.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.002 -3.854 -11.920 1.00 0.00 H new ATOM 518 N THR A 39 -7.344 1.492 -6.332 1.00 0.00 N ATOM 519 CA THR A 39 -7.871 2.617 -5.579 1.00 0.00 C ATOM 520 C THR A 39 -6.792 3.686 -5.392 1.00 0.00 C ATOM 521 O THR A 39 -6.805 4.710 -6.072 1.00 0.00 O ATOM 522 CB THR A 39 -8.432 2.083 -4.260 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.463 1.130 -3.832 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.705 1.256 -4.457 1.00 0.00 C ATOM 0 H THR A 39 -6.394 1.218 -6.081 1.00 0.00 H new ATOM 0 HA THR A 39 -8.681 3.108 -6.118 1.00 0.00 H new ATOM 0 HB THR A 39 -8.641 2.917 -3.590 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.115 1.389 -2.953 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.062 0.901 -3.490 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.473 1.875 -4.922 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.489 0.402 -5.099 1.00 0.00 H new ATOM 532 N GLY A 40 -5.886 3.410 -4.467 1.00 0.00 N ATOM 533 CA GLY A 40 -4.802 4.335 -4.182 1.00 0.00 C ATOM 534 C GLY A 40 -4.894 4.862 -2.748 1.00 0.00 C ATOM 535 O GLY A 40 -4.566 6.018 -2.485 1.00 0.00 O ATOM 0 H GLY A 40 -5.880 2.559 -3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.845 3.835 -4.329 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.837 5.169 -4.883 1.00 0.00 H new ATOM 539 N CYS A 41 -5.343 3.989 -1.858 1.00 0.00 N ATOM 540 CA CYS A 41 -5.482 4.351 -0.458 1.00 0.00 C ATOM 541 C CYS A 41 -5.178 3.116 0.391 1.00 0.00 C ATOM 542 O CYS A 41 -5.963 2.169 0.419 1.00 0.00 O ATOM 543 CB CYS A 41 -6.869 4.924 -0.157 1.00 0.00 C ATOM 544 SG CYS A 41 -6.834 6.749 -0.281 1.00 0.00 S ATOM 0 H CYS A 41 -5.615 3.031 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.773 5.142 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.599 4.518 -0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.186 4.625 0.842 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.937 7.108 -1.151 1.00 0.00 H new ATOM 549 N VAL A 42 -4.036 3.165 1.063 1.00 0.00 N ATOM 550 CA VAL A 42 -3.619 2.061 1.911 1.00 0.00 C ATOM 551 C VAL A 42 -4.832 1.523 2.673 1.00 0.00 C ATOM 552 O VAL A 42 -5.130 0.331 2.611 1.00 0.00 O ATOM 553 CB VAL A 42 -2.483 2.510 2.832 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.197 2.750 2.039 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.880 3.757 3.625 1.00 0.00 C ATOM 0 H VAL A 42 -3.387 3.952 1.037 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.226 1.242 1.308 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.292 1.707 3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.405 3.068 2.717 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.899 1.827 1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.369 3.526 1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.055 4.055 4.272 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.112 4.568 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.757 3.537 4.234 1.00 0.00 H new ATOM 565 N ASP A 43 -5.498 2.428 3.377 1.00 0.00 N ATOM 566 CA ASP A 43 -6.670 2.059 4.151 1.00 0.00 C ATOM 567 C ASP A 43 -7.570 1.154 3.307 1.00 0.00 C ATOM 568 O ASP A 43 -8.044 0.125 3.785 1.00 0.00 O ATOM 569 CB ASP A 43 -7.480 3.295 4.545 1.00 0.00 C ATOM 570 CG ASP A 43 -8.906 3.009 5.022 1.00 0.00 C ATOM 571 OD1 ASP A 43 -9.161 1.838 5.376 1.00 0.00 O ATOM 572 OD2 ASP A 43 -9.708 3.967 5.022 1.00 0.00 O ATOM 0 H ASP A 43 -5.247 3.415 3.427 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.332 1.546 5.051 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.947 3.823 5.336 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.527 3.968 3.689 1.00 0.00 H new ATOM 576 N LEU A 44 -7.776 1.570 2.065 1.00 0.00 N ATOM 577 CA LEU A 44 -8.610 0.809 1.151 1.00 0.00 C ATOM 578 C LEU A 44 -7.940 -0.535 0.854 1.00 0.00 C ATOM 579 O LEU A 44 -8.564 -1.585 0.986 1.00 0.00 O ATOM 580 CB LEU A 44 -8.920 1.632 -0.101 1.00 0.00 C ATOM 581 CG LEU A 44 -10.305 2.282 -0.151 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.587 3.069 1.130 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.459 3.149 -1.402 1.00 0.00 C ATOM 0 H LEU A 44 -7.380 2.424 1.671 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.575 0.590 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.169 2.417 -0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.812 0.986 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.052 1.491 -0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.577 3.521 1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.547 2.396 1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.838 3.852 1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.452 3.599 -1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.704 3.935 -1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.331 2.531 -2.291 1.00 0.00 H new ATOM 594 N THR A 45 -6.678 -0.455 0.458 1.00 0.00 N ATOM 595 CA THR A 45 -5.916 -1.651 0.141 1.00 0.00 C ATOM 596 C THR A 45 -6.112 -2.711 1.227 1.00 0.00 C ATOM 597 O THR A 45 -6.401 -3.868 0.925 1.00 0.00 O ATOM 598 CB THR A 45 -4.455 -1.244 -0.055 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.453 -0.542 -1.294 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.540 -2.445 -0.304 1.00 0.00 C ATOM 0 H THR A 45 -6.164 0.419 0.349 1.00 0.00 H new ATOM 0 HA THR A 45 -6.266 -2.109 -0.784 1.00 0.00 H new ATOM 0 HB THR A 45 -4.109 -0.701 0.825 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.989 -1.076 -1.972 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.515 -2.100 -0.436 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.588 -3.122 0.549 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.865 -2.970 -1.202 1.00 0.00 H new ATOM 608 N ILE A 46 -5.945 -2.278 2.468 1.00 0.00 N ATOM 609 CA ILE A 46 -6.100 -3.176 3.600 1.00 0.00 C ATOM 610 C ILE A 46 -7.414 -3.946 3.460 1.00 0.00 C ATOM 611 O ILE A 46 -7.424 -5.175 3.507 1.00 0.00 O ATOM 612 CB ILE A 46 -5.978 -2.403 4.916 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.510 -2.168 5.280 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.740 -3.110 6.039 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.228 -0.678 5.484 1.00 0.00 C ATOM 0 H ILE A 46 -5.704 -1.318 2.714 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.298 -3.914 3.613 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.437 -1.424 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.265 -2.716 6.190 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.869 -2.558 4.490 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.637 -2.541 6.963 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.795 -3.183 5.773 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.332 -4.110 6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.178 -0.538 5.742 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.451 -0.136 4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.854 -0.296 6.291 1.00 0.00 H new