USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=7 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+ 158:sc= -0.156 (180deg=-0.846) USER MOD Single : A 15 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-0.43) USER MOD Single : A 17 THR OG1 : rot -35:sc= 0.945 USER MOD Single : A 19 MET CE :methyl 149:sc= -0.816 (180deg=-1.96) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0214 (180deg=-0.224) USER MOD Single : A 26 SER OG : rot 180:sc=-0.000888 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= -3.7! C(o=-3.7!,f=-6.8!) USER MOD Single : A 35 ASN : amide:sc= -2.83 X(o=-2.8,f=-3.3!) USER MOD Single : A 36 ASN : amide:sc= -2.59 K(o=-2.6,f=-4!) USER MOD Single : A 42 ASN : amide:sc= -8.48! K(o=-8.5!,f=-2.5) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 11.909 3.480 5.930 1.00 0.00 N ATOM 67 CA VAL A 8 11.104 3.310 4.726 1.00 0.00 C ATOM 68 C VAL A 8 11.854 3.796 3.491 1.00 0.00 C ATOM 69 O VAL A 8 12.498 4.845 3.515 1.00 0.00 O ATOM 70 CB VAL A 8 9.767 4.067 4.832 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.009 5.540 5.125 1.00 0.00 C ATOM 72 CG2 VAL A 8 8.955 3.894 3.558 1.00 0.00 C ATOM 0 HA VAL A 8 10.902 2.243 4.629 1.00 0.00 H new ATOM 0 HB VAL A 8 9.195 3.646 5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.053 6.059 5.196 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.547 5.640 6.068 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.600 5.978 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.013 4.435 3.650 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.518 4.287 2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.751 2.835 3.398 1.00 0.00 H new ATOM 82 N ASP A 9 11.766 3.026 2.411 1.00 0.00 N ATOM 83 CA ASP A 9 12.435 3.379 1.164 1.00 0.00 C ATOM 84 C ASP A 9 11.567 4.314 0.328 1.00 0.00 C ATOM 85 O ASP A 9 10.634 3.875 -0.343 1.00 0.00 O ATOM 86 CB ASP A 9 12.767 2.118 0.364 1.00 0.00 C ATOM 87 CG ASP A 9 13.651 2.408 -0.832 1.00 0.00 C ATOM 88 OD1 ASP A 9 13.714 3.582 -1.253 1.00 0.00 O ATOM 89 OD2 ASP A 9 14.279 1.460 -1.349 1.00 0.00 O ATOM 0 H ASP A 9 11.238 2.154 2.374 1.00 0.00 H new ATOM 0 HA ASP A 9 13.362 3.897 1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.265 1.399 1.015 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.842 1.653 0.024 1.00 0.00 H new ATOM 94 N GLU A 10 11.882 5.605 0.374 1.00 0.00 N ATOM 95 CA GLU A 10 11.129 6.601 -0.379 1.00 0.00 C ATOM 96 C GLU A 10 10.802 6.092 -1.780 1.00 0.00 C ATOM 97 O GLU A 10 9.647 6.110 -2.206 1.00 0.00 O ATOM 98 CB GLU A 10 11.920 7.908 -0.471 1.00 0.00 C ATOM 99 CG GLU A 10 11.613 8.885 0.651 1.00 0.00 C ATOM 100 CD GLU A 10 12.565 10.065 0.674 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.749 9.879 0.322 1.00 0.00 O ATOM 102 OE2 GLU A 10 12.126 11.174 1.044 1.00 0.00 O ATOM 0 H GLU A 10 12.652 5.985 0.924 1.00 0.00 H new ATOM 0 HA GLU A 10 10.193 6.787 0.148 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.986 7.679 -0.461 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.706 8.386 -1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.592 9.249 0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.664 8.363 1.606 1.00 0.00 H new ATOM 109 N LYS A 11 11.828 5.638 -2.493 1.00 0.00 N ATOM 110 CA LYS A 11 11.652 5.123 -3.845 1.00 0.00 C ATOM 111 C LYS A 11 10.432 4.211 -3.925 1.00 0.00 C ATOM 112 O LYS A 11 9.626 4.316 -4.849 1.00 0.00 O ATOM 113 CB LYS A 11 12.902 4.361 -4.289 1.00 0.00 C ATOM 114 CG LYS A 11 14.002 5.258 -4.830 1.00 0.00 C ATOM 115 CD LYS A 11 15.282 4.480 -5.084 1.00 0.00 C ATOM 116 CE LYS A 11 15.256 3.790 -6.439 1.00 0.00 C ATOM 117 NZ LYS A 11 16.239 2.675 -6.512 1.00 0.00 N ATOM 0 H LYS A 11 12.790 5.617 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 11 11.495 5.970 -4.512 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.291 3.794 -3.443 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.623 3.639 -5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.669 5.725 -5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.199 6.062 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.136 5.156 -5.035 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.419 3.737 -4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.255 3.405 -6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.473 4.517 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.190 2.230 -7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.198 3.046 -6.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.017 1.968 -5.782 1.00 0.00 H new ATOM 131 N ALA A 12 10.303 3.316 -2.951 1.00 0.00 N ATOM 132 CA ALA A 12 9.180 2.388 -2.911 1.00 0.00 C ATOM 133 C ALA A 12 7.896 3.097 -2.491 1.00 0.00 C ATOM 134 O ALA A 12 6.810 2.774 -2.973 1.00 0.00 O ATOM 135 CB ALA A 12 9.481 1.235 -1.964 1.00 0.00 C ATOM 0 H ALA A 12 10.962 3.214 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 12 9.034 1.991 -3.915 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.634 0.550 -1.944 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.369 0.704 -2.308 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.656 1.624 -0.961 1.00 0.00 H new ATOM 141 N LEU A 13 8.028 4.064 -1.589 1.00 0.00 N ATOM 142 CA LEU A 13 6.879 4.819 -1.103 1.00 0.00 C ATOM 143 C LEU A 13 6.211 5.586 -2.240 1.00 0.00 C ATOM 144 O LEU A 13 5.019 5.421 -2.500 1.00 0.00 O ATOM 145 CB LEU A 13 7.309 5.789 -0.002 1.00 0.00 C ATOM 146 CG LEU A 13 6.315 6.899 0.341 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.363 6.444 1.435 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.051 8.163 0.763 1.00 0.00 C ATOM 0 H LEU A 13 8.920 4.343 -1.180 1.00 0.00 H new ATOM 0 HA LEU A 13 6.158 4.112 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.508 5.215 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.250 6.251 -0.300 1.00 0.00 H new ATOM 0 HG LEU A 13 5.730 7.124 -0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.663 7.247 1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.811 5.568 1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.932 6.190 2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.328 8.942 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.662 7.952 1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.691 8.501 -0.052 1.00 0.00 H new ATOM 160 N LYS A 14 6.988 6.425 -2.917 1.00 0.00 N ATOM 161 CA LYS A 14 6.475 7.216 -4.029 1.00 0.00 C ATOM 162 C LYS A 14 5.814 6.322 -5.073 1.00 0.00 C ATOM 163 O LYS A 14 4.705 6.601 -5.531 1.00 0.00 O ATOM 164 CB LYS A 14 7.606 8.021 -4.674 1.00 0.00 C ATOM 165 CG LYS A 14 7.206 8.696 -5.975 1.00 0.00 C ATOM 166 CD LYS A 14 7.466 7.797 -7.172 1.00 0.00 C ATOM 167 CE LYS A 14 8.865 8.004 -7.732 1.00 0.00 C ATOM 168 NZ LYS A 14 9.876 7.176 -7.017 1.00 0.00 N ATOM 0 H LYS A 14 7.976 6.575 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 14 5.725 7.904 -3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.947 8.780 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.451 7.358 -4.863 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.149 8.959 -5.939 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.763 9.626 -6.090 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.341 6.755 -6.879 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.728 8.001 -7.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.873 7.752 -8.792 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.136 9.057 -7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.710 7.045 -7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.159 7.656 -6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.466 6.248 -6.788 1.00 0.00 H new ATOM 182 N HIS A 15 6.500 5.246 -5.444 1.00 0.00 N ATOM 183 CA HIS A 15 5.978 4.310 -6.433 1.00 0.00 C ATOM 184 C HIS A 15 4.569 3.857 -6.062 1.00 0.00 C ATOM 185 O HIS A 15 3.730 3.630 -6.934 1.00 0.00 O ATOM 186 CB HIS A 15 6.900 3.096 -6.555 1.00 0.00 C ATOM 187 CG HIS A 15 6.541 2.182 -7.685 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.987 2.369 -8.976 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.774 1.067 -7.712 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.509 1.410 -9.749 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.770 0.606 -9.006 1.00 0.00 N ATOM 0 H HIS A 15 7.419 5.001 -5.075 1.00 0.00 H new ATOM 0 HA HIS A 15 5.935 4.823 -7.394 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.925 3.441 -6.689 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.873 2.534 -5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.261 0.622 -6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.691 1.302 -10.808 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.277 -0.222 -9.339 1.00 0.00 H new ATOM 200 N ILE A 16 4.317 3.728 -4.763 1.00 0.00 N ATOM 201 CA ILE A 16 3.010 3.303 -4.278 1.00 0.00 C ATOM 202 C ILE A 16 2.017 4.459 -4.289 1.00 0.00 C ATOM 203 O ILE A 16 0.944 4.366 -4.888 1.00 0.00 O ATOM 204 CB ILE A 16 3.099 2.731 -2.850 1.00 0.00 C ATOM 205 CG1 ILE A 16 4.024 1.513 -2.822 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.713 2.363 -2.340 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.448 1.108 -1.427 1.00 0.00 C ATOM 0 H ILE A 16 5.001 3.912 -4.029 1.00 0.00 H new ATOM 0 HA ILE A 16 2.661 2.522 -4.953 1.00 0.00 H new ATOM 0 HB ILE A 16 3.516 3.495 -2.193 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.519 0.672 -3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.913 1.728 -3.415 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.792 1.960 -1.330 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.082 3.252 -2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.271 1.613 -2.996 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.102 0.238 -1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.981 1.933 -0.955 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.566 0.861 -0.836 1.00 0.00 H new ATOM 219 N THR A 17 2.380 5.552 -3.625 1.00 0.00 N ATOM 220 CA THR A 17 1.522 6.728 -3.559 1.00 0.00 C ATOM 221 C THR A 17 0.902 7.033 -4.918 1.00 0.00 C ATOM 222 O THR A 17 -0.270 7.398 -5.007 1.00 0.00 O ATOM 223 CB THR A 17 2.300 7.965 -3.073 1.00 0.00 C ATOM 224 OG1 THR A 17 3.361 8.266 -3.986 1.00 0.00 O ATOM 225 CG2 THR A 17 2.872 7.733 -1.683 1.00 0.00 C ATOM 0 H THR A 17 3.264 5.647 -3.125 1.00 0.00 H new ATOM 0 HA THR A 17 0.731 6.502 -2.844 1.00 0.00 H new ATOM 0 HB THR A 17 1.609 8.807 -3.029 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.729 7.432 -4.347 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.417 8.620 -1.361 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.060 7.533 -0.984 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.550 6.879 -1.706 1.00 0.00 H new ATOM 233 N GLU A 18 1.696 6.880 -5.973 1.00 0.00 N ATOM 234 CA GLU A 18 1.224 7.140 -7.328 1.00 0.00 C ATOM 235 C GLU A 18 -0.083 6.400 -7.600 1.00 0.00 C ATOM 236 O GLU A 18 -1.019 6.960 -8.170 1.00 0.00 O ATOM 237 CB GLU A 18 2.282 6.722 -8.350 1.00 0.00 C ATOM 238 CG GLU A 18 3.545 7.566 -8.299 1.00 0.00 C ATOM 239 CD GLU A 18 3.339 8.959 -8.860 1.00 0.00 C ATOM 240 OE1 GLU A 18 2.415 9.656 -8.391 1.00 0.00 O ATOM 241 OE2 GLU A 18 4.100 9.352 -9.769 1.00 0.00 O ATOM 0 H GLU A 18 2.668 6.578 -5.916 1.00 0.00 H new ATOM 0 HA GLU A 18 1.042 8.211 -7.423 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.546 5.678 -8.181 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.853 6.785 -9.350 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.886 7.641 -7.266 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.335 7.066 -8.860 1.00 0.00 H new ATOM 248 N MET A 19 -0.137 5.138 -7.187 1.00 0.00 N ATOM 249 CA MET A 19 -1.329 4.320 -7.386 1.00 0.00 C ATOM 250 C MET A 19 -2.544 4.960 -6.723 1.00 0.00 C ATOM 251 O MET A 19 -3.679 4.743 -7.143 1.00 0.00 O ATOM 252 CB MET A 19 -1.108 2.914 -6.824 1.00 0.00 C ATOM 253 CG MET A 19 -0.096 2.097 -7.611 1.00 0.00 C ATOM 254 SD MET A 19 0.742 0.865 -6.596 1.00 0.00 S ATOM 255 CE MET A 19 1.055 -0.416 -7.809 1.00 0.00 C ATOM 0 H MET A 19 0.629 4.660 -6.713 1.00 0.00 H new ATOM 0 HA MET A 19 -1.517 4.250 -8.457 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.773 2.994 -5.790 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.060 2.383 -6.811 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.602 1.598 -8.438 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.645 2.767 -8.048 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.972 -0.945 -7.551 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.221 -1.118 -7.820 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.162 0.035 -8.795 1.00 0.00 H new ATOM 265 N GLY A 20 -2.297 5.751 -5.682 1.00 0.00 N ATOM 266 CA GLY A 20 -3.382 6.410 -4.978 1.00 0.00 C ATOM 267 C GLY A 20 -3.501 5.951 -3.538 1.00 0.00 C ATOM 268 O GLY A 20 -4.539 5.430 -3.129 1.00 0.00 O ATOM 0 H GLY A 20 -1.366 5.947 -5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.224 7.488 -5.001 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.320 6.214 -5.497 1.00 0.00 H new ATOM 272 N PHE A 21 -2.435 6.142 -2.767 1.00 0.00 N ATOM 273 CA PHE A 21 -2.424 5.742 -1.365 1.00 0.00 C ATOM 274 C PHE A 21 -1.990 6.901 -0.472 1.00 0.00 C ATOM 275 O PHE A 21 -1.425 7.886 -0.947 1.00 0.00 O ATOM 276 CB PHE A 21 -1.489 4.548 -1.161 1.00 0.00 C ATOM 277 CG PHE A 21 -2.113 3.230 -1.519 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.927 2.566 -0.615 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.886 2.654 -2.759 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.503 1.353 -0.941 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.460 1.441 -3.090 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.269 0.789 -2.180 1.00 0.00 C ATOM 0 H PHE A 21 -1.568 6.571 -3.090 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.438 5.453 -1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.592 4.692 -1.764 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -1.171 4.519 -0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.113 3.002 0.356 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.254 3.159 -3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.136 0.846 -0.227 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.276 1.003 -4.060 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.717 -0.159 -2.437 1.00 0.00 H new ATOM 292 N SER A 22 -2.258 6.774 0.823 1.00 0.00 N ATOM 293 CA SER A 22 -1.899 7.812 1.783 1.00 0.00 C ATOM 294 C SER A 22 -0.428 7.707 2.173 1.00 0.00 C ATOM 295 O SER A 22 0.033 6.660 2.628 1.00 0.00 O ATOM 296 CB SER A 22 -2.778 7.707 3.031 1.00 0.00 C ATOM 297 OG SER A 22 -2.966 8.977 3.631 1.00 0.00 O ATOM 0 H SER A 22 -2.722 5.963 1.232 1.00 0.00 H new ATOM 0 HA SER A 22 -2.063 8.781 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.745 7.281 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.317 7.027 3.748 1.00 0.00 H new ATOM 0 HG SER A 22 -3.532 8.883 4.425 1.00 0.00 H new ATOM 303 N LYS A 23 0.305 8.800 1.989 1.00 0.00 N ATOM 304 CA LYS A 23 1.725 8.834 2.322 1.00 0.00 C ATOM 305 C LYS A 23 2.004 8.045 3.597 1.00 0.00 C ATOM 306 O LYS A 23 2.930 7.237 3.647 1.00 0.00 O ATOM 307 CB LYS A 23 2.195 10.280 2.490 1.00 0.00 C ATOM 308 CG LYS A 23 3.706 10.433 2.484 1.00 0.00 C ATOM 309 CD LYS A 23 4.238 10.652 1.077 1.00 0.00 C ATOM 310 CE LYS A 23 5.518 11.474 1.087 1.00 0.00 C ATOM 311 NZ LYS A 23 5.263 12.894 1.458 1.00 0.00 N ATOM 0 H LYS A 23 -0.060 9.674 1.611 1.00 0.00 H new ATOM 0 HA LYS A 23 2.276 8.372 1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.774 10.886 1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.802 10.674 3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.990 11.274 3.117 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.165 9.542 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.427 9.688 0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.483 11.159 0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.225 11.036 1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.983 11.434 0.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.056 13.485 1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.384 13.218 1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.171 12.972 2.491 1.00 0.00 H new ATOM 325 N GLU A 24 1.196 8.285 4.625 1.00 0.00 N ATOM 326 CA GLU A 24 1.357 7.596 5.900 1.00 0.00 C ATOM 327 C GLU A 24 1.087 6.102 5.749 1.00 0.00 C ATOM 328 O GLU A 24 1.868 5.270 6.209 1.00 0.00 O ATOM 329 CB GLU A 24 0.416 8.192 6.950 1.00 0.00 C ATOM 330 CG GLU A 24 -1.052 8.117 6.563 1.00 0.00 C ATOM 331 CD GLU A 24 -1.964 8.707 7.621 1.00 0.00 C ATOM 332 OE1 GLU A 24 -1.543 8.777 8.795 1.00 0.00 O ATOM 333 OE2 GLU A 24 -3.098 9.099 7.276 1.00 0.00 O ATOM 0 H GLU A 24 0.424 8.951 4.600 1.00 0.00 H new ATOM 0 HA GLU A 24 2.388 7.730 6.228 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.561 7.669 7.895 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.686 9.235 7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.203 8.646 5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.326 7.076 6.391 1.00 0.00 H new ATOM 340 N ALA A 25 -0.024 5.770 5.101 1.00 0.00 N ATOM 341 CA ALA A 25 -0.397 4.377 4.887 1.00 0.00 C ATOM 342 C ALA A 25 0.717 3.613 4.179 1.00 0.00 C ATOM 343 O ALA A 25 1.095 2.519 4.597 1.00 0.00 O ATOM 344 CB ALA A 25 -1.689 4.293 4.087 1.00 0.00 C ATOM 0 H ALA A 25 -0.682 6.447 4.715 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.556 3.915 5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.955 3.247 3.935 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.488 4.795 4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.550 4.776 3.120 1.00 0.00 H new ATOM 350 N SER A 26 1.237 4.196 3.104 1.00 0.00 N ATOM 351 CA SER A 26 2.305 3.568 2.334 1.00 0.00 C ATOM 352 C SER A 26 3.591 3.495 3.151 1.00 0.00 C ATOM 353 O SER A 26 4.201 2.432 3.275 1.00 0.00 O ATOM 354 CB SER A 26 2.553 4.343 1.039 1.00 0.00 C ATOM 355 OG SER A 26 1.342 4.564 0.337 1.00 0.00 O ATOM 0 H SER A 26 0.936 5.103 2.746 1.00 0.00 H new ATOM 0 HA SER A 26 1.993 2.553 2.087 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.024 5.299 1.268 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.247 3.789 0.407 1.00 0.00 H new ATOM 0 HG SER A 26 1.527 5.063 -0.486 1.00 0.00 H new ATOM 361 N ARG A 27 3.999 4.632 3.705 1.00 0.00 N ATOM 362 CA ARG A 27 5.213 4.698 4.508 1.00 0.00 C ATOM 363 C ARG A 27 5.194 3.643 5.611 1.00 0.00 C ATOM 364 O ARG A 27 6.022 2.733 5.626 1.00 0.00 O ATOM 365 CB ARG A 27 5.369 6.091 5.122 1.00 0.00 C ATOM 366 CG ARG A 27 6.705 6.305 5.815 1.00 0.00 C ATOM 367 CD ARG A 27 6.741 7.632 6.557 1.00 0.00 C ATOM 368 NE ARG A 27 7.883 7.721 7.463 1.00 0.00 N ATOM 369 CZ ARG A 27 8.134 8.779 8.227 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.328 9.831 8.194 1.00 0.00 N ATOM 371 NH2 ARG A 27 9.194 8.786 9.025 1.00 0.00 N ATOM 0 H ARG A 27 3.506 5.520 3.612 1.00 0.00 H new ATOM 0 HA ARG A 27 6.062 4.500 3.854 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.252 6.839 4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.566 6.254 5.841 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.887 5.490 6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.507 6.277 5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.785 8.449 5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.818 7.756 7.124 1.00 0.00 H new ATOM 0 HE ARG A 27 8.523 6.928 7.512 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.513 9.830 7.581 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.523 10.642 8.782 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.817 7.979 9.052 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.386 9.599 9.611 1.00 0.00 H new ATOM 385 N GLN A 28 4.244 3.775 6.532 1.00 0.00 N ATOM 386 CA GLN A 28 4.119 2.834 7.639 1.00 0.00 C ATOM 387 C GLN A 28 4.108 1.396 7.132 1.00 0.00 C ATOM 388 O GLN A 28 4.838 0.544 7.637 1.00 0.00 O ATOM 389 CB GLN A 28 2.843 3.116 8.433 1.00 0.00 C ATOM 390 CG GLN A 28 2.759 2.348 9.743 1.00 0.00 C ATOM 391 CD GLN A 28 3.389 3.098 10.900 1.00 0.00 C ATOM 392 OE1 GLN A 28 2.861 4.111 11.360 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.525 2.602 11.378 1.00 0.00 N ATOM 0 H GLN A 28 3.551 4.523 6.533 1.00 0.00 H new ATOM 0 HA GLN A 28 4.982 2.963 8.292 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.784 4.184 8.643 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.979 2.864 7.818 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.713 2.144 9.974 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.254 1.384 9.627 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.927 1.760 10.966 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.995 3.063 12.157 1.00 0.00 H new ATOM 402 N ALA A 29 3.276 1.132 6.130 1.00 0.00 N ATOM 403 CA ALA A 29 3.172 -0.202 5.553 1.00 0.00 C ATOM 404 C ALA A 29 4.549 -0.763 5.214 1.00 0.00 C ATOM 405 O ALA A 29 4.977 -1.769 5.779 1.00 0.00 O ATOM 406 CB ALA A 29 2.290 -0.174 4.313 1.00 0.00 C ATOM 0 H ALA A 29 2.664 1.826 5.701 1.00 0.00 H new ATOM 0 HA ALA A 29 2.715 -0.857 6.295 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.221 -1.177 3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.293 0.175 4.583 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.723 0.500 3.574 1.00 0.00 H new ATOM 412 N LEU A 30 5.237 -0.106 4.287 1.00 0.00 N ATOM 413 CA LEU A 30 6.567 -0.539 3.871 1.00 0.00 C ATOM 414 C LEU A 30 7.431 -0.880 5.080 1.00 0.00 C ATOM 415 O LEU A 30 8.042 -1.946 5.138 1.00 0.00 O ATOM 416 CB LEU A 30 7.242 0.552 3.038 1.00 0.00 C ATOM 417 CG LEU A 30 6.811 0.641 1.573 1.00 0.00 C ATOM 418 CD1 LEU A 30 6.944 2.068 1.064 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.633 -0.312 0.717 1.00 0.00 C ATOM 0 H LEU A 30 4.896 0.728 3.809 1.00 0.00 H new ATOM 0 HA LEU A 30 6.457 -1.436 3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.049 1.515 3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.320 0.391 3.070 1.00 0.00 H new ATOM 0 HG LEU A 30 5.763 0.348 1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.633 2.112 0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.312 2.727 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.982 2.389 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.313 -0.236 -0.322 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.688 -0.050 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.487 -1.334 1.067 1.00 0.00 H new ATOM 431 N MET A 31 7.476 0.033 6.045 1.00 0.00 N ATOM 432 CA MET A 31 8.264 -0.173 7.255 1.00 0.00 C ATOM 433 C MET A 31 7.861 -1.469 7.952 1.00 0.00 C ATOM 434 O MET A 31 8.685 -2.122 8.593 1.00 0.00 O ATOM 435 CB MET A 31 8.088 1.009 8.211 1.00 0.00 C ATOM 436 CG MET A 31 8.373 2.357 7.569 1.00 0.00 C ATOM 437 SD MET A 31 7.623 3.727 8.470 1.00 0.00 S ATOM 438 CE MET A 31 8.979 4.214 9.535 1.00 0.00 C ATOM 0 H MET A 31 6.977 0.922 6.013 1.00 0.00 H new ATOM 0 HA MET A 31 9.313 -0.246 6.968 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.068 1.007 8.595 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.750 0.876 9.066 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.451 2.509 7.516 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.000 2.353 6.545 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.670 5.054 10.157 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.261 3.376 10.172 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.833 4.509 8.925 1.00 0.00 H new ATOM 448 N ASP A 32 6.591 -1.836 7.821 1.00 0.00 N ATOM 449 CA ASP A 32 6.080 -3.055 8.437 1.00 0.00 C ATOM 450 C ASP A 32 6.408 -4.275 7.582 1.00 0.00 C ATOM 451 O ASP A 32 6.477 -5.396 8.084 1.00 0.00 O ATOM 452 CB ASP A 32 4.568 -2.953 8.643 1.00 0.00 C ATOM 453 CG ASP A 32 4.090 -3.761 9.833 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.681 -4.828 10.102 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.125 -3.327 10.495 1.00 0.00 O ATOM 0 H ASP A 32 5.896 -1.307 7.294 1.00 0.00 H new ATOM 0 HA ASP A 32 6.564 -3.173 9.407 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.293 -1.908 8.783 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.058 -3.299 7.744 1.00 0.00 H new ATOM 460 N ASN A 33 6.609 -4.047 6.288 1.00 0.00 N ATOM 461 CA ASN A 33 6.928 -5.129 5.363 1.00 0.00 C ATOM 462 C ASN A 33 8.398 -5.081 4.957 1.00 0.00 C ATOM 463 O ASN A 33 8.766 -5.513 3.866 1.00 0.00 O ATOM 464 CB ASN A 33 6.042 -5.041 4.119 1.00 0.00 C ATOM 465 CG ASN A 33 4.572 -5.230 4.442 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.011 -6.304 4.229 1.00 0.00 O ATOM 467 ND2 ASN A 33 3.941 -4.182 4.959 1.00 0.00 N ATOM 0 H ASN A 33 6.557 -3.124 5.857 1.00 0.00 H new ATOM 0 HA ASN A 33 6.739 -6.075 5.870 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.185 -4.071 3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.354 -5.799 3.400 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.951 -4.249 5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.446 -3.310 5.119 1.00 0.00 H new ATOM 474 N GLY A 34 9.235 -4.554 5.846 1.00 0.00 N ATOM 475 CA GLY A 34 10.655 -4.461 5.563 1.00 0.00 C ATOM 476 C GLY A 34 10.941 -3.736 4.263 1.00 0.00 C ATOM 477 O GLY A 34 11.658 -4.249 3.404 1.00 0.00 O ATOM 0 H GLY A 34 8.955 -4.190 6.757 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.152 -3.941 6.382 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.080 -5.464 5.517 1.00 0.00 H new ATOM 481 N ASN A 35 10.377 -2.542 4.117 1.00 0.00 N ATOM 482 CA ASN A 35 10.574 -1.747 2.910 1.00 0.00 C ATOM 483 C ASN A 35 10.298 -2.577 1.660 1.00 0.00 C ATOM 484 O ASN A 35 11.034 -2.501 0.677 1.00 0.00 O ATOM 485 CB ASN A 35 12.000 -1.194 2.864 1.00 0.00 C ATOM 486 CG ASN A 35 12.383 -0.476 4.144 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.350 -1.056 5.229 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.749 0.795 4.021 1.00 0.00 N ATOM 0 H ASN A 35 9.780 -2.104 4.819 1.00 0.00 H new ATOM 0 HA ASN A 35 9.870 -0.915 2.935 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.698 -2.012 2.686 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.093 -0.507 2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.018 1.331 4.847 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.762 1.235 3.101 1.00 0.00 H new ATOM 495 N ASN A 36 9.232 -3.370 1.707 1.00 0.00 N ATOM 496 CA ASN A 36 8.858 -4.215 0.578 1.00 0.00 C ATOM 497 C ASN A 36 7.943 -3.464 -0.384 1.00 0.00 C ATOM 498 O ASN A 36 6.783 -3.194 -0.073 1.00 0.00 O ATOM 499 CB ASN A 36 8.163 -5.485 1.074 1.00 0.00 C ATOM 500 CG ASN A 36 9.148 -6.582 1.427 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.281 -6.593 0.946 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.718 -7.514 2.270 1.00 0.00 N ATOM 0 H ASN A 36 8.612 -3.445 2.514 1.00 0.00 H new ATOM 0 HA ASN A 36 9.768 -4.491 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.559 -5.247 1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.481 -5.847 0.305 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.335 -8.279 2.543 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.770 -7.465 2.644 1.00 0.00 H new ATOM 509 N LEU A 37 8.474 -3.129 -1.556 1.00 0.00 N ATOM 510 CA LEU A 37 7.705 -2.409 -2.566 1.00 0.00 C ATOM 511 C LEU A 37 6.366 -3.094 -2.821 1.00 0.00 C ATOM 512 O LEU A 37 5.309 -2.478 -2.690 1.00 0.00 O ATOM 513 CB LEU A 37 8.500 -2.316 -3.869 1.00 0.00 C ATOM 514 CG LEU A 37 7.762 -1.713 -5.064 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.413 -0.257 -4.796 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.600 -1.838 -6.328 1.00 0.00 C ATOM 0 H LEU A 37 9.433 -3.344 -1.830 1.00 0.00 H new ATOM 0 HA LEU A 37 7.512 -1.403 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.395 -1.723 -3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.832 -3.318 -4.141 1.00 0.00 H new ATOM 0 HG LEU A 37 6.835 -2.267 -5.211 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.888 0.156 -5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.773 -0.192 -3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.327 0.310 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.058 -1.403 -7.168 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.544 -1.310 -6.192 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.799 -2.890 -6.530 1.00 0.00 H new ATOM 528 N GLU A 38 6.420 -4.371 -3.185 1.00 0.00 N ATOM 529 CA GLU A 38 5.211 -5.139 -3.457 1.00 0.00 C ATOM 530 C GLU A 38 4.421 -5.383 -2.174 1.00 0.00 C ATOM 531 O GLU A 38 3.325 -4.853 -1.997 1.00 0.00 O ATOM 532 CB GLU A 38 5.565 -6.475 -4.113 1.00 0.00 C ATOM 533 CG GLU A 38 5.614 -6.414 -5.631 1.00 0.00 C ATOM 534 CD GLU A 38 6.591 -7.411 -6.223 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.789 -7.075 -6.334 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.157 -8.528 -6.576 1.00 0.00 O ATOM 0 H GLU A 38 7.288 -4.895 -3.298 1.00 0.00 H new ATOM 0 HA GLU A 38 4.590 -4.560 -4.141 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.533 -6.808 -3.740 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.832 -7.224 -3.811 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.618 -6.605 -6.031 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.894 -5.408 -5.942 1.00 0.00 H new ATOM 543 N ALA A 39 4.987 -6.191 -1.283 1.00 0.00 N ATOM 544 CA ALA A 39 4.338 -6.505 -0.016 1.00 0.00 C ATOM 545 C ALA A 39 3.595 -5.293 0.535 1.00 0.00 C ATOM 546 O ALA A 39 2.467 -5.409 1.015 1.00 0.00 O ATOM 547 CB ALA A 39 5.362 -7.002 0.993 1.00 0.00 C ATOM 0 H ALA A 39 5.893 -6.640 -1.415 1.00 0.00 H new ATOM 0 HA ALA A 39 3.609 -7.295 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.863 -7.233 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.845 -7.900 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.113 -6.230 1.160 1.00 0.00 H new ATOM 553 N ALA A 40 4.234 -4.130 0.464 1.00 0.00 N ATOM 554 CA ALA A 40 3.633 -2.896 0.955 1.00 0.00 C ATOM 555 C ALA A 40 2.159 -2.814 0.573 1.00 0.00 C ATOM 556 O ALA A 40 1.281 -2.833 1.437 1.00 0.00 O ATOM 557 CB ALA A 40 4.387 -1.690 0.416 1.00 0.00 C ATOM 0 H ALA A 40 5.168 -4.017 0.071 1.00 0.00 H new ATOM 0 HA ALA A 40 3.701 -2.896 2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.927 -0.776 0.791 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.426 -1.734 0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.350 -1.695 -0.673 1.00 0.00 H new ATOM 563 N LEU A 41 1.893 -2.722 -0.725 1.00 0.00 N ATOM 564 CA LEU A 41 0.524 -2.636 -1.222 1.00 0.00 C ATOM 565 C LEU A 41 -0.342 -3.741 -0.626 1.00 0.00 C ATOM 566 O LEU A 41 -1.360 -3.470 0.009 1.00 0.00 O ATOM 567 CB LEU A 41 0.508 -2.727 -2.749 1.00 0.00 C ATOM 568 CG LEU A 41 0.788 -1.426 -3.503 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.330 -1.721 -4.893 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.473 -0.579 -3.588 1.00 0.00 C ATOM 0 H LEU A 41 2.607 -2.705 -1.453 1.00 0.00 H new ATOM 0 HA LEU A 41 0.113 -1.674 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.246 -3.468 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.467 -3.101 -3.060 1.00 0.00 H new ATOM 0 HG LEU A 41 1.543 -0.864 -2.954 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.523 -0.784 -5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.257 -2.288 -4.809 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.598 -2.303 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.256 0.343 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.249 -1.134 -4.115 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.818 -0.338 -2.582 1.00 0.00 H new ATOM 582 N ASN A 42 0.072 -4.987 -0.833 1.00 0.00 N ATOM 583 CA ASN A 42 -0.665 -6.133 -0.314 1.00 0.00 C ATOM 584 C ASN A 42 -1.300 -5.807 1.034 1.00 0.00 C ATOM 585 O ASN A 42 -2.492 -6.034 1.242 1.00 0.00 O ATOM 586 CB ASN A 42 0.263 -7.342 -0.175 1.00 0.00 C ATOM 587 CG ASN A 42 0.981 -7.672 -1.469 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.582 -8.578 -2.200 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.048 -6.935 -1.757 1.00 0.00 N ATOM 0 H ASN A 42 0.914 -5.228 -1.356 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.460 -6.373 -1.021 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.998 -7.144 0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.317 -8.207 0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.573 -7.110 -2.614 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.343 -6.194 -1.121 1.00 0.00 H new ATOM 596 N VAL A 43 -0.496 -5.272 1.947 1.00 0.00 N ATOM 597 CA VAL A 43 -0.979 -4.912 3.275 1.00 0.00 C ATOM 598 C VAL A 43 -2.014 -3.795 3.199 1.00 0.00 C ATOM 599 O VAL A 43 -3.023 -3.820 3.906 1.00 0.00 O ATOM 600 CB VAL A 43 0.177 -4.465 4.190 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.357 -4.003 5.537 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.184 -5.591 4.364 1.00 0.00 C ATOM 0 H VAL A 43 0.493 -5.078 1.791 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.442 -5.804 3.697 1.00 0.00 H new ATOM 0 HB VAL A 43 0.686 -3.623 3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.474 -3.691 6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.037 -3.164 5.390 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.891 -4.823 6.017 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.994 -5.258 5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.691 -6.454 4.812 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.590 -5.870 3.392 1.00 0.00 H new ATOM 612 N LEU A 44 -1.758 -2.817 2.338 1.00 0.00 N ATOM 613 CA LEU A 44 -2.669 -1.689 2.168 1.00 0.00 C ATOM 614 C LEU A 44 -3.989 -2.143 1.553 1.00 0.00 C ATOM 615 O LEU A 44 -5.039 -1.549 1.802 1.00 0.00 O ATOM 616 CB LEU A 44 -2.025 -0.616 1.289 1.00 0.00 C ATOM 617 CG LEU A 44 -0.707 -0.032 1.799 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.165 0.414 0.636 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.970 1.130 2.747 1.00 0.00 C ATOM 0 H LEU A 44 -0.928 -2.781 1.747 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.874 -1.268 3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.852 -1.040 0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.737 0.200 1.166 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.175 -0.810 2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.098 0.827 1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.382 -0.441 -0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.359 1.176 0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.021 1.533 3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.523 1.909 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.555 0.780 3.598 1.00 0.00 H new ATOM 631 N LEU A 45 -3.929 -3.200 0.750 1.00 0.00 N ATOM 632 CA LEU A 45 -5.120 -3.735 0.100 1.00 0.00 C ATOM 633 C LEU A 45 -5.922 -4.603 1.064 1.00 0.00 C ATOM 634 O LEU A 45 -7.081 -4.312 1.363 1.00 0.00 O ATOM 635 CB LEU A 45 -4.729 -4.551 -1.133 1.00 0.00 C ATOM 636 CG LEU A 45 -3.802 -3.856 -2.132 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.226 -4.862 -3.115 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.545 -2.751 -2.869 1.00 0.00 C ATOM 0 H LEU A 45 -3.068 -3.703 0.534 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.743 -2.896 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.246 -5.469 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.640 -4.842 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.977 -3.406 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.569 -4.349 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.658 -5.617 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.038 -5.342 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.870 -2.267 -3.575 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.390 -3.178 -3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.907 -2.015 -2.151 1.00 0.00 H new ATOM 650 N THR A 46 -5.298 -5.672 1.551 1.00 0.00 N ATOM 651 CA THR A 46 -5.953 -6.582 2.481 1.00 0.00 C ATOM 652 C THR A 46 -6.763 -5.816 3.521 1.00 0.00 C ATOM 653 O THR A 46 -7.832 -6.259 3.939 1.00 0.00 O ATOM 654 CB THR A 46 -4.930 -7.479 3.203 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.610 -8.424 4.038 1.00 0.00 O ATOM 656 CG2 THR A 46 -3.977 -6.645 4.045 1.00 0.00 C ATOM 0 H THR A 46 -4.339 -5.928 1.316 1.00 0.00 H new ATOM 0 HA THR A 46 -6.623 -7.208 1.892 1.00 0.00 H new ATOM 0 HB THR A 46 -4.351 -8.012 2.448 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.953 -8.991 4.492 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.264 -7.301 4.545 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.440 -5.947 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.543 -6.088 4.792 1.00 0.00 H new