USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.054) USER MOD Single : A 17 THR OG1 : rot -5:sc= 0.327 USER MOD Single : A 19 MET CE :methyl -176:sc= -0.902 (180deg=-0.92) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= -0.015 (180deg=-0.808) USER MOD Single : A 26 SER OG : rot -170:sc= -1.18 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -3.13! C(o=-3.1!,f=-2.8!) USER MOD Single : A 35 ASN : amide:sc= -0.557 K(o=-0.56,f=-4.4!) USER MOD Single : A 36 ASN : amide:sc= 0.124 K(o=0.12,f=-2.5!) USER MOD Single : A 42 ASN : amide:sc= -8.38! K(o=-8.4!,f=-2.5) USER MOD Single : A 46 THR OG1 : rot 5:sc= 0.688 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.968 3.762 5.897 1.00 0.00 N ATOM 67 CA VAL A 8 11.197 3.457 4.698 1.00 0.00 C ATOM 68 C VAL A 8 11.916 3.941 3.444 1.00 0.00 C ATOM 69 O VAL A 8 12.455 5.047 3.413 1.00 0.00 O ATOM 70 CB VAL A 8 9.797 4.098 4.754 1.00 0.00 C ATOM 71 CG1 VAL A 8 9.905 5.595 4.998 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.030 3.813 3.471 1.00 0.00 C ATOM 0 HA VAL A 8 11.091 2.373 4.656 1.00 0.00 H new ATOM 0 HB VAL A 8 9.247 3.657 5.585 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.907 6.031 5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.414 5.773 5.945 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.472 6.055 4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.043 4.273 3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.575 4.226 2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.922 2.736 3.344 1.00 0.00 H new ATOM 82 N ASP A 9 11.920 3.104 2.412 1.00 0.00 N ATOM 83 CA ASP A 9 12.572 3.447 1.153 1.00 0.00 C ATOM 84 C ASP A 9 11.688 4.366 0.316 1.00 0.00 C ATOM 85 O ASP A 9 10.809 3.903 -0.409 1.00 0.00 O ATOM 86 CB ASP A 9 12.904 2.179 0.365 1.00 0.00 C ATOM 87 CG ASP A 9 13.634 2.477 -0.930 1.00 0.00 C ATOM 88 OD1 ASP A 9 14.355 3.495 -0.983 1.00 0.00 O ATOM 89 OD2 ASP A 9 13.485 1.693 -1.890 1.00 0.00 O ATOM 0 H ASP A 9 11.480 2.184 2.422 1.00 0.00 H new ATOM 0 HA ASP A 9 13.498 3.975 1.383 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.517 1.522 0.981 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.983 1.640 0.144 1.00 0.00 H new ATOM 94 N GLU A 10 11.929 5.669 0.423 1.00 0.00 N ATOM 95 CA GLU A 10 11.152 6.652 -0.324 1.00 0.00 C ATOM 96 C GLU A 10 10.898 6.174 -1.751 1.00 0.00 C ATOM 97 O GLU A 10 9.772 6.232 -2.246 1.00 0.00 O ATOM 98 CB GLU A 10 11.880 7.998 -0.347 1.00 0.00 C ATOM 99 CG GLU A 10 11.486 8.922 0.793 1.00 0.00 C ATOM 100 CD GLU A 10 12.415 10.113 0.925 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.591 9.997 0.521 1.00 0.00 O ATOM 102 OE2 GLU A 10 11.966 11.162 1.433 1.00 0.00 O ATOM 0 H GLU A 10 12.655 6.068 1.018 1.00 0.00 H new ATOM 0 HA GLU A 10 10.191 6.775 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.955 7.821 -0.305 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.675 8.496 -1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.468 9.276 0.633 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.486 8.361 1.727 1.00 0.00 H new ATOM 109 N LYS A 11 11.952 5.702 -2.407 1.00 0.00 N ATOM 110 CA LYS A 11 11.845 5.213 -3.777 1.00 0.00 C ATOM 111 C LYS A 11 10.672 4.248 -3.920 1.00 0.00 C ATOM 112 O LYS A 11 9.906 4.326 -4.880 1.00 0.00 O ATOM 113 CB LYS A 11 13.143 4.519 -4.195 1.00 0.00 C ATOM 114 CG LYS A 11 14.287 5.481 -4.465 1.00 0.00 C ATOM 115 CD LYS A 11 15.517 4.754 -4.982 1.00 0.00 C ATOM 116 CE LYS A 11 16.795 5.502 -4.634 1.00 0.00 C ATOM 117 NZ LYS A 11 16.973 6.717 -5.477 1.00 0.00 N ATOM 0 H LYS A 11 12.891 5.647 -2.012 1.00 0.00 H new ATOM 0 HA LYS A 11 11.671 6.069 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.442 3.823 -3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.957 3.928 -5.092 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.971 6.228 -5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.538 6.016 -3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.554 3.751 -4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.445 4.639 -6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.773 5.789 -3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.651 4.840 -4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.855 7.199 -5.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.019 6.441 -6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.169 7.361 -5.332 1.00 0.00 H new ATOM 131 N ALA A 12 10.537 3.341 -2.959 1.00 0.00 N ATOM 132 CA ALA A 12 9.455 2.364 -2.977 1.00 0.00 C ATOM 133 C ALA A 12 8.123 3.013 -2.616 1.00 0.00 C ATOM 134 O ALA A 12 7.069 2.606 -3.105 1.00 0.00 O ATOM 135 CB ALA A 12 9.762 1.219 -2.023 1.00 0.00 C ATOM 0 H ALA A 12 11.163 3.262 -2.158 1.00 0.00 H new ATOM 0 HA ALA A 12 9.374 1.967 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.946 0.497 -2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.688 0.730 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.873 1.608 -1.011 1.00 0.00 H new ATOM 141 N LEU A 13 8.177 4.025 -1.756 1.00 0.00 N ATOM 142 CA LEU A 13 6.974 4.731 -1.328 1.00 0.00 C ATOM 143 C LEU A 13 6.334 5.473 -2.497 1.00 0.00 C ATOM 144 O LEU A 13 5.174 5.239 -2.835 1.00 0.00 O ATOM 145 CB LEU A 13 7.308 5.715 -0.206 1.00 0.00 C ATOM 146 CG LEU A 13 6.248 6.774 0.095 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.264 6.264 1.137 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.903 8.065 0.565 1.00 0.00 C ATOM 0 H LEU A 13 9.041 4.375 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 13 6.263 3.994 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.494 5.147 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.238 6.223 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 13 5.698 6.981 -0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.517 7.032 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.771 5.367 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.798 6.028 2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.134 8.808 0.775 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.478 7.872 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.567 8.440 -0.213 1.00 0.00 H new ATOM 160 N LYS A 14 7.099 6.368 -3.113 1.00 0.00 N ATOM 161 CA LYS A 14 6.610 7.143 -4.247 1.00 0.00 C ATOM 162 C LYS A 14 5.862 6.251 -5.233 1.00 0.00 C ATOM 163 O LYS A 14 4.702 6.506 -5.560 1.00 0.00 O ATOM 164 CB LYS A 14 7.773 7.841 -4.955 1.00 0.00 C ATOM 165 CG LYS A 14 7.360 9.083 -5.724 1.00 0.00 C ATOM 166 CD LYS A 14 8.523 10.045 -5.897 1.00 0.00 C ATOM 167 CE LYS A 14 9.360 9.694 -7.118 1.00 0.00 C ATOM 168 NZ LYS A 14 10.087 10.880 -7.651 1.00 0.00 N ATOM 0 H LYS A 14 8.061 6.575 -2.845 1.00 0.00 H new ATOM 0 HA LYS A 14 5.919 7.897 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.525 8.115 -4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.243 7.138 -5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.976 8.795 -6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.547 9.584 -5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.144 11.062 -5.995 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.150 10.023 -5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.077 8.916 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.715 9.284 -7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.646 10.600 -8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.402 11.613 -7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.722 11.256 -6.918 1.00 0.00 H new ATOM 182 N HIS A 15 6.533 5.204 -5.703 1.00 0.00 N ATOM 183 CA HIS A 15 5.930 4.273 -6.651 1.00 0.00 C ATOM 184 C HIS A 15 4.511 3.909 -6.227 1.00 0.00 C ATOM 185 O HIS A 15 3.605 3.830 -7.058 1.00 0.00 O ATOM 186 CB HIS A 15 6.781 3.008 -6.766 1.00 0.00 C ATOM 187 CG HIS A 15 6.332 2.082 -7.854 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.687 2.246 -9.177 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.555 0.975 -7.810 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.145 1.282 -9.899 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.453 0.497 -9.093 1.00 0.00 N ATOM 0 H HIS A 15 7.493 4.979 -5.443 1.00 0.00 H new ATOM 0 HA HIS A 15 5.885 4.762 -7.624 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.818 3.292 -6.947 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.758 2.476 -5.815 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.100 0.547 -6.929 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.250 1.157 -10.967 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.928 -0.330 -9.378 1.00 0.00 H new ATOM 200 N ILE A 16 4.324 3.687 -4.930 1.00 0.00 N ATOM 201 CA ILE A 16 3.015 3.331 -4.397 1.00 0.00 C ATOM 202 C ILE A 16 2.085 4.539 -4.372 1.00 0.00 C ATOM 203 O ILE A 16 1.044 4.549 -5.030 1.00 0.00 O ATOM 204 CB ILE A 16 3.126 2.753 -2.973 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.973 1.478 -2.981 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.742 2.472 -2.407 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.437 1.053 -1.606 1.00 0.00 C ATOM 0 H ILE A 16 5.063 3.747 -4.229 1.00 0.00 H new ATOM 0 HA ILE A 16 2.601 2.570 -5.058 1.00 0.00 H new ATOM 0 HB ILE A 16 3.616 3.488 -2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.394 0.669 -3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.844 1.634 -3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.836 2.064 -1.401 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.169 3.398 -2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.228 1.752 -3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.031 0.143 -1.688 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.044 1.844 -1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.571 0.865 -0.972 1.00 0.00 H new ATOM 219 N THR A 17 2.468 5.558 -3.609 1.00 0.00 N ATOM 220 CA THR A 17 1.669 6.772 -3.499 1.00 0.00 C ATOM 221 C THR A 17 1.021 7.127 -4.832 1.00 0.00 C ATOM 222 O THR A 17 -0.094 7.647 -4.871 1.00 0.00 O ATOM 223 CB THR A 17 2.520 7.964 -3.021 1.00 0.00 C ATOM 224 OG1 THR A 17 3.659 8.125 -3.875 1.00 0.00 O ATOM 225 CG2 THR A 17 2.981 7.759 -1.586 1.00 0.00 C ATOM 0 H THR A 17 3.326 5.567 -3.058 1.00 0.00 H new ATOM 0 HA THR A 17 0.891 6.572 -2.762 1.00 0.00 H new ATOM 0 HB THR A 17 1.904 8.862 -3.063 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.690 7.389 -4.521 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.580 8.613 -1.271 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.112 7.665 -0.935 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.582 6.852 -1.523 1.00 0.00 H new ATOM 233 N GLU A 18 1.726 6.842 -5.922 1.00 0.00 N ATOM 234 CA GLU A 18 1.218 7.132 -7.258 1.00 0.00 C ATOM 235 C GLU A 18 -0.162 6.511 -7.461 1.00 0.00 C ATOM 236 O GLU A 18 -1.086 7.170 -7.937 1.00 0.00 O ATOM 237 CB GLU A 18 2.186 6.609 -8.321 1.00 0.00 C ATOM 238 CG GLU A 18 3.479 7.403 -8.409 1.00 0.00 C ATOM 239 CD GLU A 18 3.327 8.678 -9.216 1.00 0.00 C ATOM 240 OE1 GLU A 18 2.769 8.612 -10.331 1.00 0.00 O ATOM 241 OE2 GLU A 18 3.767 9.742 -8.732 1.00 0.00 O ATOM 0 H GLU A 18 2.650 6.411 -5.906 1.00 0.00 H new ATOM 0 HA GLU A 18 1.130 8.214 -7.359 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.423 5.567 -8.104 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.691 6.628 -9.292 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.817 7.652 -7.403 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.252 6.782 -8.860 1.00 0.00 H new ATOM 248 N MET A 19 -0.291 5.240 -7.098 1.00 0.00 N ATOM 249 CA MET A 19 -1.557 4.530 -7.240 1.00 0.00 C ATOM 250 C MET A 19 -2.675 5.259 -6.501 1.00 0.00 C ATOM 251 O MET A 19 -3.843 5.169 -6.877 1.00 0.00 O ATOM 252 CB MET A 19 -1.427 3.101 -6.711 1.00 0.00 C ATOM 253 CG MET A 19 -0.884 2.120 -7.737 1.00 0.00 C ATOM 254 SD MET A 19 -0.990 0.407 -7.185 1.00 0.00 S ATOM 255 CE MET A 19 0.561 -0.244 -7.801 1.00 0.00 C ATOM 0 H MET A 19 0.465 4.680 -6.703 1.00 0.00 H new ATOM 0 HA MET A 19 -1.809 4.495 -8.300 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.772 3.103 -5.840 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.405 2.757 -6.373 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.438 2.232 -8.669 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.156 2.364 -7.952 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.612 -1.314 -7.600 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.626 -0.073 -8.875 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.390 0.258 -7.302 1.00 0.00 H new ATOM 265 N GLY A 20 -2.309 5.981 -5.446 1.00 0.00 N ATOM 266 CA GLY A 20 -3.292 6.714 -4.671 1.00 0.00 C ATOM 267 C GLY A 20 -3.401 6.209 -3.246 1.00 0.00 C ATOM 268 O GLY A 20 -4.499 5.949 -2.753 1.00 0.00 O ATOM 0 H GLY A 20 -1.349 6.071 -5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.026 7.771 -4.659 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.265 6.635 -5.156 1.00 0.00 H new ATOM 272 N PHE A 21 -2.258 6.069 -2.581 1.00 0.00 N ATOM 273 CA PHE A 21 -2.229 5.589 -1.204 1.00 0.00 C ATOM 274 C PHE A 21 -1.646 6.647 -0.272 1.00 0.00 C ATOM 275 O PHE A 21 -0.546 7.151 -0.498 1.00 0.00 O ATOM 276 CB PHE A 21 -1.410 4.301 -1.108 1.00 0.00 C ATOM 277 CG PHE A 21 -2.183 3.069 -1.481 1.00 0.00 C ATOM 278 CD1 PHE A 21 -3.029 2.462 -0.567 1.00 0.00 C ATOM 279 CD2 PHE A 21 -2.065 2.517 -2.747 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.742 1.328 -0.907 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.776 1.384 -3.093 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.615 0.788 -2.172 1.00 0.00 C ATOM 0 H PHE A 21 -1.341 6.281 -2.973 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.254 5.383 -0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.539 4.384 -1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.038 4.192 -0.089 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.133 2.880 0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.410 2.978 -3.471 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.398 0.865 -0.185 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.676 0.965 -4.083 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.171 -0.098 -2.440 1.00 0.00 H new ATOM 292 N SER A 22 -2.392 6.979 0.777 1.00 0.00 N ATOM 293 CA SER A 22 -1.953 7.980 1.742 1.00 0.00 C ATOM 294 C SER A 22 -0.485 7.777 2.104 1.00 0.00 C ATOM 295 O SER A 22 -0.091 6.710 2.575 1.00 0.00 O ATOM 296 CB SER A 22 -2.815 7.916 3.004 1.00 0.00 C ATOM 297 OG SER A 22 -4.169 8.218 2.712 1.00 0.00 O ATOM 0 H SER A 22 -3.304 6.569 0.980 1.00 0.00 H new ATOM 0 HA SER A 22 -2.064 8.963 1.285 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.748 6.921 3.444 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.434 8.619 3.745 1.00 0.00 H new ATOM 0 HG SER A 22 -4.700 8.169 3.534 1.00 0.00 H new ATOM 303 N LYS A 23 0.322 8.809 1.881 1.00 0.00 N ATOM 304 CA LYS A 23 1.746 8.747 2.184 1.00 0.00 C ATOM 305 C LYS A 23 1.989 8.044 3.516 1.00 0.00 C ATOM 306 O LYS A 23 2.993 7.355 3.690 1.00 0.00 O ATOM 307 CB LYS A 23 2.342 10.156 2.223 1.00 0.00 C ATOM 308 CG LYS A 23 3.841 10.190 1.981 1.00 0.00 C ATOM 309 CD LYS A 23 4.280 11.516 1.384 1.00 0.00 C ATOM 310 CE LYS A 23 4.574 12.544 2.466 1.00 0.00 C ATOM 311 NZ LYS A 23 3.325 13.099 3.058 1.00 0.00 N ATOM 0 H LYS A 23 0.013 9.699 1.491 1.00 0.00 H new ATOM 0 HA LYS A 23 2.235 8.174 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.847 10.771 1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.129 10.605 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.366 10.022 2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.121 9.378 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.170 11.364 0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.500 11.895 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.174 12.084 3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.168 13.355 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.512 14.050 3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.589 13.156 2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.000 12.479 3.828 1.00 0.00 H new ATOM 325 N GLU A 24 1.062 8.223 4.452 1.00 0.00 N ATOM 326 CA GLU A 24 1.177 7.605 5.768 1.00 0.00 C ATOM 327 C GLU A 24 0.926 6.101 5.686 1.00 0.00 C ATOM 328 O GLU A 24 1.698 5.303 6.216 1.00 0.00 O ATOM 329 CB GLU A 24 0.189 8.245 6.745 1.00 0.00 C ATOM 330 CG GLU A 24 0.470 7.912 8.200 1.00 0.00 C ATOM 331 CD GLU A 24 -0.767 8.016 9.072 1.00 0.00 C ATOM 332 OE1 GLU A 24 -1.829 7.507 8.658 1.00 0.00 O ATOM 333 OE2 GLU A 24 -0.671 8.607 10.168 1.00 0.00 O ATOM 0 H GLU A 24 0.224 8.790 4.324 1.00 0.00 H new ATOM 0 HA GLU A 24 2.192 7.768 6.130 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.214 9.327 6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.820 7.918 6.495 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.873 6.901 8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.237 8.586 8.582 1.00 0.00 H new ATOM 340 N ALA A 25 -0.159 5.724 5.018 1.00 0.00 N ATOM 341 CA ALA A 25 -0.511 4.318 4.865 1.00 0.00 C ATOM 342 C ALA A 25 0.646 3.524 4.269 1.00 0.00 C ATOM 343 O ALA A 25 1.025 2.476 4.790 1.00 0.00 O ATOM 344 CB ALA A 25 -1.754 4.176 3.998 1.00 0.00 C ATOM 0 H ALA A 25 -0.809 6.373 4.574 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.724 3.913 5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.005 3.121 3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.586 4.702 4.466 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.562 4.604 3.014 1.00 0.00 H new ATOM 350 N SER A 26 1.202 4.030 3.172 1.00 0.00 N ATOM 351 CA SER A 26 2.313 3.364 2.502 1.00 0.00 C ATOM 352 C SER A 26 3.565 3.387 3.374 1.00 0.00 C ATOM 353 O SER A 26 4.093 2.340 3.749 1.00 0.00 O ATOM 354 CB SER A 26 2.601 4.036 1.158 1.00 0.00 C ATOM 355 OG SER A 26 2.555 5.447 1.273 1.00 0.00 O ATOM 0 H SER A 26 0.901 4.898 2.729 1.00 0.00 H new ATOM 0 HA SER A 26 2.032 2.325 2.328 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.583 3.729 0.798 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.872 3.704 0.419 1.00 0.00 H new ATOM 0 HG SER A 26 2.584 5.849 0.380 1.00 0.00 H new ATOM 361 N ARG A 27 4.035 4.589 3.691 1.00 0.00 N ATOM 362 CA ARG A 27 5.226 4.750 4.517 1.00 0.00 C ATOM 363 C ARG A 27 5.256 3.712 5.635 1.00 0.00 C ATOM 364 O ARG A 27 6.212 2.946 5.756 1.00 0.00 O ATOM 365 CB ARG A 27 5.272 6.158 5.113 1.00 0.00 C ATOM 366 CG ARG A 27 6.508 6.421 5.959 1.00 0.00 C ATOM 367 CD ARG A 27 6.277 7.555 6.946 1.00 0.00 C ATOM 368 NE ARG A 27 7.523 8.217 7.320 1.00 0.00 N ATOM 369 CZ ARG A 27 8.211 9.006 6.502 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.775 9.229 5.269 1.00 0.00 N ATOM 371 NH2 ARG A 27 9.337 9.573 6.915 1.00 0.00 N ATOM 0 H ARG A 27 3.610 5.465 3.389 1.00 0.00 H new ATOM 0 HA ARG A 27 6.100 4.602 3.883 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.234 6.887 4.304 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.383 6.314 5.725 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.779 5.515 6.501 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.349 6.667 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.596 8.285 6.507 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.792 7.164 7.840 1.00 0.00 H new ATOM 0 HE ARG A 27 7.885 8.065 8.261 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.910 8.794 4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.305 9.835 4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.676 9.403 7.862 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.864 10.178 6.286 1.00 0.00 H new ATOM 385 N GLN A 28 4.205 3.693 6.448 1.00 0.00 N ATOM 386 CA GLN A 28 4.113 2.750 7.556 1.00 0.00 C ATOM 387 C GLN A 28 4.224 1.313 7.057 1.00 0.00 C ATOM 388 O GLN A 28 5.145 0.586 7.428 1.00 0.00 O ATOM 389 CB GLN A 28 2.795 2.941 8.308 1.00 0.00 C ATOM 390 CG GLN A 28 2.717 2.156 9.608 1.00 0.00 C ATOM 391 CD GLN A 28 3.403 2.864 10.760 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.817 3.732 11.407 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.651 2.496 11.022 1.00 0.00 N ATOM 0 H GLN A 28 3.405 4.320 6.360 1.00 0.00 H new ATOM 0 HA GLN A 28 4.942 2.945 8.236 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.660 4.001 8.524 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.971 2.640 7.662 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.671 1.985 9.863 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.174 1.177 9.465 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.098 1.772 10.460 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.163 2.937 11.786 1.00 0.00 H new ATOM 402 N ALA A 29 3.278 0.909 6.216 1.00 0.00 N ATOM 403 CA ALA A 29 3.270 -0.441 5.665 1.00 0.00 C ATOM 404 C ALA A 29 4.679 -0.892 5.298 1.00 0.00 C ATOM 405 O ALA A 29 5.166 -1.909 5.794 1.00 0.00 O ATOM 406 CB ALA A 29 2.358 -0.509 4.449 1.00 0.00 C ATOM 0 H ALA A 29 2.507 1.497 5.901 1.00 0.00 H new ATOM 0 HA ALA A 29 2.888 -1.117 6.430 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.362 -1.522 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.343 -0.237 4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.715 0.184 3.687 1.00 0.00 H new ATOM 412 N LEU A 30 5.331 -0.130 4.426 1.00 0.00 N ATOM 413 CA LEU A 30 6.685 -0.452 3.991 1.00 0.00 C ATOM 414 C LEU A 30 7.575 -0.785 5.184 1.00 0.00 C ATOM 415 O LEU A 30 8.228 -1.828 5.213 1.00 0.00 O ATOM 416 CB LEU A 30 7.282 0.717 3.206 1.00 0.00 C ATOM 417 CG LEU A 30 7.008 0.724 1.702 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.192 2.122 1.132 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.917 -0.267 0.990 1.00 0.00 C ATOM 0 H LEU A 30 4.943 0.715 4.007 1.00 0.00 H new ATOM 0 HA LEU A 30 6.633 -1.327 3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.900 1.646 3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.361 0.718 3.359 1.00 0.00 H new ATOM 0 HG LEU A 30 5.974 0.421 1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.993 2.107 0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.500 2.808 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.215 2.454 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.708 -0.249 -0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.958 0.006 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.737 -1.270 1.378 1.00 0.00 H new ATOM 431 N MET A 31 7.595 0.108 6.168 1.00 0.00 N ATOM 432 CA MET A 31 8.403 -0.093 7.366 1.00 0.00 C ATOM 433 C MET A 31 8.025 -1.396 8.064 1.00 0.00 C ATOM 434 O MET A 31 8.847 -2.005 8.750 1.00 0.00 O ATOM 435 CB MET A 31 8.229 1.083 8.328 1.00 0.00 C ATOM 436 CG MET A 31 8.441 2.439 7.675 1.00 0.00 C ATOM 437 SD MET A 31 7.484 3.748 8.463 1.00 0.00 S ATOM 438 CE MET A 31 8.548 4.162 9.843 1.00 0.00 C ATOM 0 H MET A 31 7.061 0.977 6.160 1.00 0.00 H new ATOM 0 HA MET A 31 9.448 -0.153 7.063 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.227 1.047 8.755 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.931 0.973 9.154 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.500 2.695 7.714 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.166 2.377 6.622 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.091 4.960 10.428 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.685 3.283 10.473 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.516 4.495 9.469 1.00 0.00 H new ATOM 448 N ASP A 32 6.779 -1.818 7.885 1.00 0.00 N ATOM 449 CA ASP A 32 6.293 -3.049 8.497 1.00 0.00 C ATOM 450 C ASP A 32 6.723 -4.267 7.685 1.00 0.00 C ATOM 451 O ASP A 32 7.153 -5.276 8.242 1.00 0.00 O ATOM 452 CB ASP A 32 4.769 -3.016 8.620 1.00 0.00 C ATOM 453 CG ASP A 32 4.307 -2.417 9.934 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.770 -1.309 10.276 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.483 -3.057 10.621 1.00 0.00 O ATOM 0 H ASP A 32 6.086 -1.326 7.321 1.00 0.00 H new ATOM 0 HA ASP A 32 6.729 -3.126 9.493 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.353 -2.438 7.795 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.378 -4.029 8.529 1.00 0.00 H new ATOM 460 N ASN A 33 6.604 -4.164 6.365 1.00 0.00 N ATOM 461 CA ASN A 33 6.979 -5.257 5.476 1.00 0.00 C ATOM 462 C ASN A 33 8.488 -5.281 5.250 1.00 0.00 C ATOM 463 O ASN A 33 9.020 -6.207 4.640 1.00 0.00 O ATOM 464 CB ASN A 33 6.254 -5.124 4.135 1.00 0.00 C ATOM 465 CG ASN A 33 4.757 -5.329 4.265 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.265 -6.455 4.190 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.025 -4.239 4.462 1.00 0.00 N ATOM 0 H ASN A 33 6.251 -3.335 5.888 1.00 0.00 H new ATOM 0 HA ASN A 33 6.685 -6.194 5.949 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.448 -4.136 3.717 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.658 -5.853 3.433 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.012 -4.315 4.558 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.475 -3.325 4.518 1.00 0.00 H new ATOM 474 N GLY A 34 9.172 -4.255 5.748 1.00 0.00 N ATOM 475 CA GLY A 34 10.613 -4.178 5.591 1.00 0.00 C ATOM 476 C GLY A 34 11.019 -3.541 4.277 1.00 0.00 C ATOM 477 O GLY A 34 11.755 -4.138 3.492 1.00 0.00 O ATOM 0 H GLY A 34 8.754 -3.476 6.257 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.035 -3.604 6.416 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.036 -5.181 5.651 1.00 0.00 H new ATOM 481 N ASN A 35 10.538 -2.326 4.036 1.00 0.00 N ATOM 482 CA ASN A 35 10.854 -1.609 2.806 1.00 0.00 C ATOM 483 C ASN A 35 10.469 -2.433 1.581 1.00 0.00 C ATOM 484 O ASN A 35 11.126 -2.364 0.543 1.00 0.00 O ATOM 485 CB ASN A 35 12.345 -1.269 2.758 1.00 0.00 C ATOM 486 CG ASN A 35 12.840 -0.654 4.053 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.786 -1.281 5.111 1.00 0.00 O ATOM 488 ND2 ASN A 35 13.326 0.579 3.975 1.00 0.00 N ATOM 0 H ASN A 35 9.928 -1.817 4.676 1.00 0.00 H new ATOM 0 HA ASN A 35 10.277 -0.684 2.796 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.915 -2.174 2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.531 -0.577 1.936 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.674 1.044 4.814 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.351 1.061 3.077 1.00 0.00 H new ATOM 495 N ASN A 36 9.399 -3.211 1.711 1.00 0.00 N ATOM 496 CA ASN A 36 8.926 -4.048 0.615 1.00 0.00 C ATOM 497 C ASN A 36 7.952 -3.282 -0.274 1.00 0.00 C ATOM 498 O ASN A 36 6.816 -3.012 0.119 1.00 0.00 O ATOM 499 CB ASN A 36 8.252 -5.308 1.162 1.00 0.00 C ATOM 500 CG ASN A 36 8.394 -6.493 0.226 1.00 0.00 C ATOM 501 OD1 ASN A 36 7.894 -6.473 -0.898 1.00 0.00 O ATOM 502 ND2 ASN A 36 9.079 -7.533 0.689 1.00 0.00 N ATOM 0 H ASN A 36 8.844 -3.279 2.564 1.00 0.00 H new ATOM 0 HA ASN A 36 9.788 -4.337 0.014 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.687 -5.559 2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.194 -5.107 1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.208 -8.359 0.105 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.476 -7.505 1.628 1.00 0.00 H new ATOM 509 N LEU A 37 8.402 -2.934 -1.475 1.00 0.00 N ATOM 510 CA LEU A 37 7.571 -2.199 -2.421 1.00 0.00 C ATOM 511 C LEU A 37 6.276 -2.953 -2.708 1.00 0.00 C ATOM 512 O LEU A 37 5.186 -2.389 -2.620 1.00 0.00 O ATOM 513 CB LEU A 37 8.335 -1.960 -3.724 1.00 0.00 C ATOM 514 CG LEU A 37 7.523 -1.381 -4.883 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.064 0.033 -4.559 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.338 -1.398 -6.167 1.00 0.00 C ATOM 0 H LEU A 37 9.339 -3.150 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 37 7.319 -1.237 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.165 -1.285 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.767 -2.907 -4.047 1.00 0.00 H new ATOM 0 HG LEU A 37 6.640 -2.003 -5.029 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.488 0.429 -5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.442 0.017 -3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.933 0.667 -4.385 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.744 -0.982 -6.981 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.239 -0.800 -6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.616 -2.424 -6.408 1.00 0.00 H new ATOM 528 N GLU A 38 6.405 -4.231 -3.050 1.00 0.00 N ATOM 529 CA GLU A 38 5.245 -5.062 -3.349 1.00 0.00 C ATOM 530 C GLU A 38 4.412 -5.304 -2.094 1.00 0.00 C ATOM 531 O GLU A 38 3.288 -4.817 -1.979 1.00 0.00 O ATOM 532 CB GLU A 38 5.688 -6.400 -3.946 1.00 0.00 C ATOM 533 CG GLU A 38 5.800 -6.383 -5.461 1.00 0.00 C ATOM 534 CD GLU A 38 6.844 -7.352 -5.980 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.021 -7.226 -5.582 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.484 -8.237 -6.785 1.00 0.00 O ATOM 0 H GLU A 38 7.301 -4.713 -3.127 1.00 0.00 H new ATOM 0 HA GLU A 38 4.630 -4.534 -4.077 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.653 -6.676 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.978 -7.173 -3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.832 -6.631 -5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.049 -5.375 -5.792 1.00 0.00 H new ATOM 543 N ALA A 39 4.971 -6.062 -1.156 1.00 0.00 N ATOM 544 CA ALA A 39 4.281 -6.368 0.091 1.00 0.00 C ATOM 545 C ALA A 39 3.504 -5.158 0.599 1.00 0.00 C ATOM 546 O ALA A 39 2.378 -5.290 1.079 1.00 0.00 O ATOM 547 CB ALA A 39 5.275 -6.838 1.143 1.00 0.00 C ATOM 0 H ALA A 39 5.900 -6.475 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 39 3.569 -7.170 -0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.746 -7.063 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.783 -7.735 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.009 -6.053 1.326 1.00 0.00 H new ATOM 553 N ALA A 40 4.111 -3.982 0.491 1.00 0.00 N ATOM 554 CA ALA A 40 3.475 -2.749 0.938 1.00 0.00 C ATOM 555 C ALA A 40 2.008 -2.707 0.525 1.00 0.00 C ATOM 556 O ALA A 40 1.114 -2.676 1.372 1.00 0.00 O ATOM 557 CB ALA A 40 4.216 -1.541 0.384 1.00 0.00 C ATOM 0 H ALA A 40 5.044 -3.856 0.097 1.00 0.00 H new ATOM 0 HA ALA A 40 3.520 -2.721 2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.730 -0.627 0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.248 -1.555 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.202 -1.574 -0.705 1.00 0.00 H new ATOM 563 N LEU A 41 1.766 -2.706 -0.781 1.00 0.00 N ATOM 564 CA LEU A 41 0.406 -2.668 -1.308 1.00 0.00 C ATOM 565 C LEU A 41 -0.442 -3.785 -0.708 1.00 0.00 C ATOM 566 O LEU A 41 -1.474 -3.530 -0.088 1.00 0.00 O ATOM 567 CB LEU A 41 0.424 -2.788 -2.832 1.00 0.00 C ATOM 568 CG LEU A 41 0.719 -1.502 -3.604 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.345 -1.820 -4.953 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.551 -0.684 -3.783 1.00 0.00 C ATOM 0 H LEU A 41 2.494 -2.731 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.037 -1.712 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.170 -3.533 -3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.544 -3.169 -3.158 1.00 0.00 H new ATOM 0 HG LEU A 41 1.430 -0.910 -3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.548 -0.892 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.278 -2.363 -4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.659 -2.433 -5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.322 0.228 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.285 -1.269 -4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.957 -0.424 -2.805 1.00 0.00 H new ATOM 582 N ASN A 42 0.002 -5.023 -0.895 1.00 0.00 N ATOM 583 CA ASN A 42 -0.715 -6.180 -0.371 1.00 0.00 C ATOM 584 C ASN A 42 -1.378 -5.850 0.963 1.00 0.00 C ATOM 585 O ASN A 42 -2.582 -6.040 1.134 1.00 0.00 O ATOM 586 CB ASN A 42 0.239 -7.364 -0.201 1.00 0.00 C ATOM 587 CG ASN A 42 1.003 -7.678 -1.472 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.646 -8.594 -2.213 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.060 -6.918 -1.731 1.00 0.00 N ATOM 0 H ASN A 42 0.855 -5.251 -1.406 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.492 -6.449 -1.086 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.946 -7.146 0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.328 -8.243 0.105 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.613 -7.083 -2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.320 -6.169 -1.089 1.00 0.00 H new ATOM 596 N VAL A 43 -0.582 -5.355 1.906 1.00 0.00 N ATOM 597 CA VAL A 43 -1.091 -4.997 3.225 1.00 0.00 C ATOM 598 C VAL A 43 -2.155 -3.909 3.127 1.00 0.00 C ATOM 599 O VAL A 43 -3.237 -4.031 3.702 1.00 0.00 O ATOM 600 CB VAL A 43 0.040 -4.512 4.151 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.528 -3.993 5.462 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.041 -5.630 4.399 1.00 0.00 C ATOM 0 H VAL A 43 0.417 -5.193 1.781 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.535 -5.898 3.648 1.00 0.00 H new ATOM 0 HB VAL A 43 0.561 -3.691 3.659 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.286 -3.655 6.103 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.202 -3.160 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.076 -4.791 5.962 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.833 -5.270 5.055 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.535 -6.473 4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.473 -5.949 3.450 1.00 0.00 H new ATOM 612 N LEU A 44 -1.840 -2.846 2.396 1.00 0.00 N ATOM 613 CA LEU A 44 -2.769 -1.735 2.221 1.00 0.00 C ATOM 614 C LEU A 44 -4.097 -2.221 1.651 1.00 0.00 C ATOM 615 O LEU A 44 -5.160 -1.700 1.993 1.00 0.00 O ATOM 616 CB LEU A 44 -2.161 -0.677 1.298 1.00 0.00 C ATOM 617 CG LEU A 44 -0.840 -0.061 1.761 1.00 0.00 C ATOM 618 CD1 LEU A 44 -0.088 0.537 0.583 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.089 0.995 2.828 1.00 0.00 C ATOM 0 H LEU A 44 -0.948 -2.730 1.915 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.955 -1.291 3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.005 -1.126 0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.888 0.125 1.170 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.226 -0.850 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.849 0.971 0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.123 -0.244 -0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.696 1.313 0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.138 1.423 3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.723 1.782 2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.585 0.537 3.684 1.00 0.00 H new ATOM 631 N LEU A 45 -4.031 -3.223 0.781 1.00 0.00 N ATOM 632 CA LEU A 45 -5.230 -3.782 0.165 1.00 0.00 C ATOM 633 C LEU A 45 -5.966 -4.697 1.137 1.00 0.00 C ATOM 634 O LEU A 45 -7.121 -4.451 1.486 1.00 0.00 O ATOM 635 CB LEU A 45 -4.862 -4.555 -1.102 1.00 0.00 C ATOM 636 CG LEU A 45 -3.957 -3.825 -2.096 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.306 -4.813 -3.051 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.748 -2.778 -2.867 1.00 0.00 C ATOM 0 H LEU A 45 -3.160 -3.665 0.486 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.892 -2.957 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.371 -5.482 -0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.783 -4.831 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.170 -3.319 -1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.666 -4.275 -3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.706 -5.525 -2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.078 -5.348 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.089 -2.268 -3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.556 -3.263 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.166 -2.052 -2.170 1.00 0.00 H new ATOM 650 N THR A 46 -5.289 -5.755 1.575 1.00 0.00 N ATOM 651 CA THR A 46 -5.878 -6.706 2.508 1.00 0.00 C ATOM 652 C THR A 46 -6.819 -6.009 3.484 1.00 0.00 C ATOM 653 O THR A 46 -7.885 -6.529 3.812 1.00 0.00 O ATOM 654 CB THR A 46 -4.793 -7.456 3.305 1.00 0.00 C ATOM 655 OG1 THR A 46 -3.836 -6.526 3.824 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.089 -8.481 2.429 1.00 0.00 C ATOM 0 H THR A 46 -4.332 -5.974 1.298 1.00 0.00 H new ATOM 0 HA THR A 46 -6.443 -7.423 1.913 1.00 0.00 H new ATOM 0 HB THR A 46 -5.276 -7.979 4.131 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.130 -5.612 3.629 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.328 -8.998 3.013 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.816 -9.204 2.060 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.618 -7.976 1.585 1.00 0.00 H new