USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -61:sc= 0.00988 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.12 K(o=1.1,f=-5.7!) USER MOD Set 2.1: A 7 THR OG1 : rot 160:sc= -0.194 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.00849 USER MOD Single : A 1 MET CE :methyl -152:sc= -0.0717 (180deg=-1.13) USER MOD Single : A 1 MET N :NH3+ 172:sc= 1.21 (180deg=1.06) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= -0.232 (180deg=-1.04) USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= 0.605 (180deg=0.0768) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0108 USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 1.22 (180deg=0.553) USER MOD Single : A 29 LYS NZ :NH3+ -122:sc= 0.698 (180deg=-0.0461) USER MOD Single : A 31 GLN : amide:sc=-0.00144 X(o=-0.0014,f=-0.047) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc=-0.00491 (180deg=-0.142) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 41 GLN : amide:sc= 0.773 K(o=0.77,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0215 X(o=-0.021,f=-0.45) USER MOD Single : A 55 THR OG1 : rot -53:sc= 0.965 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -39:sc= 0.889 USER MOD Single : A 60 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0718 K(o=-0.072,f=-0.71) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 99:sc= 0.689 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.658 X(o=-0.66,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.376 2.848 -1.839 1.00 9.67 N ATOM 2 CA MET A 1 -12.953 3.336 -0.508 1.00 10.38 C ATOM 3 C MET A 1 -11.646 4.052 -0.509 1.00 9.62 C ATOM 4 O MET A 1 -10.718 3.768 -1.264 1.00 9.62 O ATOM 5 CB MET A 1 -13.087 2.164 0.479 1.00 13.77 C ATOM 6 CG MET A 1 -12.007 1.117 0.199 1.00 16.29 C ATOM 7 SD MET A 1 -11.736 -0.006 1.603 1.00 17.17 S ATOM 8 CE MET A 1 -10.484 -1.173 0.994 1.00 16.11 C ATOM 0 H1 MET A 1 -14.219 2.248 -1.737 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.600 3.659 -2.451 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.607 2.294 -2.266 1.00 9.67 H new ATOM 0 HA MET A 1 -13.612 4.136 -0.170 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.996 2.528 1.502 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.075 1.713 0.388 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.291 0.534 -0.677 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.072 1.622 -0.043 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.598 -2.129 1.505 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.612 -1.317 -0.079 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.489 -0.774 1.190 1.00 16.11 H new ATOM 20 N GLN A 2 -11.396 5.042 0.366 1.00 9.27 N ATOM 21 CA GLN A 2 -10.152 5.682 0.663 1.00 9.07 C ATOM 22 C GLN A 2 -9.421 4.824 1.637 1.00 8.72 C ATOM 23 O GLN A 2 -10.057 4.129 2.429 1.00 8.22 O ATOM 24 CB GLN A 2 -10.190 7.139 1.152 1.00 14.46 C ATOM 25 CG GLN A 2 -11.097 8.110 0.393 1.00 17.01 C ATOM 26 CD GLN A 2 -10.911 9.589 0.701 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.747 9.949 1.865 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.689 10.451 -0.328 1.00 19.49 N ATOM 0 H GLN A 2 -12.152 5.436 0.926 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.645 5.777 -0.297 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.499 7.136 2.197 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.174 7.532 1.121 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.940 7.961 -0.675 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -12.133 7.845 0.603 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.828 10.143 -1.290 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.384 11.405 -0.137 1.00 19.49 H new ATOM 37 N ILE A 3 -8.102 4.671 1.427 1.00 5.87 N ATOM 38 CA ILE A 3 -7.153 4.294 2.429 1.00 5.07 C ATOM 39 C ILE A 3 -6.141 5.375 2.594 1.00 4.01 C ATOM 40 O ILE A 3 -6.301 6.422 1.969 1.00 4.61 O ATOM 41 CB ILE A 3 -6.471 2.989 2.145 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.680 2.840 0.834 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.568 1.921 2.285 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.285 1.393 0.542 1.00 10.83 C ATOM 0 H ILE A 3 -7.675 4.818 0.512 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.712 4.153 3.354 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.654 2.891 2.859 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.280 3.222 0.008 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.781 3.454 0.886 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.144 0.936 2.091 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.975 1.948 3.296 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.364 2.121 1.568 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.730 1.349 -0.395 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.661 1.016 1.352 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.183 0.780 0.460 1.00 10.83 H new ATOM 56 N PHE A 4 -5.196 5.212 3.537 1.00 4.55 N ATOM 57 CA PHE A 4 -4.220 6.180 3.929 1.00 4.68 C ATOM 58 C PHE A 4 -2.823 5.687 4.086 1.00 5.30 C ATOM 59 O PHE A 4 -2.548 4.937 5.022 1.00 5.58 O ATOM 60 CB PHE A 4 -4.602 6.843 5.264 1.00 4.83 C ATOM 61 CG PHE A 4 -5.958 7.453 5.167 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.367 8.306 4.168 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.774 7.326 6.266 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.580 8.952 4.133 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.943 8.047 6.328 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.355 8.809 5.259 1.00 8.90 C ATOM 0 H PHE A 4 -5.109 4.342 4.062 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.228 6.874 3.089 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.585 6.103 6.064 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.869 7.608 5.521 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.684 8.481 3.350 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -6.499 6.665 7.075 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.902 9.531 3.280 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.544 8.015 7.225 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.312 9.308 5.306 1.00 8.90 H new ATOM 76 N VAL A 5 -1.919 6.131 3.194 1.00 4.44 N ATOM 77 CA VAL A 5 -0.542 5.757 3.291 1.00 3.87 C ATOM 78 C VAL A 5 0.230 6.796 4.029 1.00 4.93 C ATOM 79 O VAL A 5 0.508 7.919 3.612 1.00 6.84 O ATOM 80 CB VAL A 5 0.080 5.459 1.959 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.567 5.088 2.085 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.610 4.201 1.404 1.00 9.13 C ATOM 0 H VAL A 5 -2.140 6.745 2.410 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.505 4.825 3.855 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.027 6.344 1.332 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.975 4.881 1.096 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.112 5.917 2.536 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.669 4.203 2.713 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.184 3.951 0.432 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.458 3.369 2.092 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.678 4.390 1.294 1.00 9.13 H new ATOM 92 N LYS A 6 0.772 6.456 5.212 1.00 6.04 N ATOM 93 CA LYS A 6 1.536 7.335 6.041 1.00 6.12 C ATOM 94 C LYS A 6 2.994 7.028 6.051 1.00 6.57 C ATOM 95 O LYS A 6 3.433 5.885 6.172 1.00 5.76 O ATOM 96 CB LYS A 6 1.069 7.044 7.477 1.00 7.45 C ATOM 97 CG LYS A 6 1.517 8.063 8.526 1.00 11.12 C ATOM 98 CD LYS A 6 1.087 7.594 9.918 1.00 14.54 C ATOM 99 CE LYS A 6 0.981 8.613 11.054 1.00 18.84 C ATOM 100 NZ LYS A 6 0.220 9.749 10.487 1.00 20.55 N ATOM 0 H LYS A 6 0.672 5.522 5.609 1.00 6.04 H new ATOM 0 HA LYS A 6 1.395 8.353 5.678 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.020 6.993 7.485 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.436 6.060 7.769 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.600 8.183 8.491 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.081 9.038 8.309 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.113 7.116 9.816 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.789 6.823 10.235 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.469 8.188 11.918 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.968 8.930 11.392 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.211 10.298 11.258 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.862 10.360 9.944 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.527 9.388 9.860 1.00 20.55 H new ATOM 114 N THR A 7 3.856 8.060 6.047 1.00 7.41 N ATOM 115 CA THR A 7 5.256 7.771 6.044 1.00 7.48 C ATOM 116 C THR A 7 5.813 7.959 7.413 1.00 8.75 C ATOM 117 O THR A 7 5.122 8.476 8.290 1.00 8.58 O ATOM 118 CB THR A 7 6.033 8.619 5.081 1.00 9.61 C ATOM 119 OG1 THR A 7 5.638 9.979 5.194 1.00 11.78 O ATOM 120 CG2 THR A 7 5.722 8.201 3.634 1.00 9.17 C ATOM 0 H THR A 7 3.602 9.048 6.046 1.00 7.41 H new ATOM 0 HA THR A 7 5.357 6.735 5.721 1.00 7.48 H new ATOM 0 HB THR A 7 7.090 8.492 5.313 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.338 10.555 4.822 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.292 8.824 2.945 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.996 7.156 3.490 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.657 8.326 3.440 1.00 9.17 H new ATOM 128 N LEU A 8 7.087 7.587 7.631 1.00 9.84 N ATOM 129 CA LEU A 8 7.910 7.791 8.783 1.00 14.15 C ATOM 130 C LEU A 8 8.127 9.238 9.060 1.00 17.37 C ATOM 131 O LEU A 8 8.003 9.703 10.192 1.00 17.01 O ATOM 132 CB LEU A 8 9.221 6.990 8.718 1.00 16.63 C ATOM 133 CG LEU A 8 9.992 6.712 10.020 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.512 5.371 10.601 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.498 6.606 9.725 1.00 19.31 C ATOM 0 H LEU A 8 7.599 7.081 6.908 1.00 9.84 H new ATOM 0 HA LEU A 8 7.364 7.393 9.638 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.996 6.028 8.257 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.895 7.517 8.043 1.00 16.63 H new ATOM 0 HG LEU A 8 9.815 7.524 10.725 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.051 5.161 11.525 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.443 5.426 10.808 1.00 18.59 H new ATOM 0 HD13 LEU A 8 9.701 4.574 9.882 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.037 6.409 10.652 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.675 5.792 9.022 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.851 7.542 9.292 1.00 19.31 H new ATOM 147 N THR A 9 8.468 10.062 8.052 1.00 18.33 N ATOM 148 CA THR A 9 8.513 11.478 8.246 1.00 19.24 C ATOM 149 C THR A 9 7.178 12.110 8.442 1.00 19.48 C ATOM 150 O THR A 9 7.086 13.146 9.098 1.00 23.14 O ATOM 151 CB THR A 9 9.219 12.162 7.113 1.00 18.97 C ATOM 152 OG1 THR A 9 8.867 11.665 5.830 1.00 20.24 O ATOM 153 CG2 THR A 9 10.739 11.997 7.283 1.00 19.70 C ATOM 0 H THR A 9 8.710 9.751 7.111 1.00 18.33 H new ATOM 0 HA THR A 9 9.071 11.612 9.173 1.00 19.24 H new ATOM 0 HB THR A 9 8.911 13.207 7.156 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.362 12.156 5.142 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.253 12.494 6.460 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.050 12.443 8.228 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.992 10.937 7.282 1.00 19.70 H new ATOM 161 N GLY A 10 6.102 11.509 7.903 1.00 19.43 N ATOM 162 CA GLY A 10 4.785 11.845 8.345 1.00 18.74 C ATOM 163 C GLY A 10 4.043 12.852 7.535 1.00 17.62 C ATOM 164 O GLY A 10 3.692 13.915 8.045 1.00 19.74 O ATOM 0 H GLY A 10 6.142 10.800 7.171 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.193 10.930 8.376 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.854 12.215 9.368 1.00 18.74 H new ATOM 168 N LYS A 11 3.779 12.521 6.259 1.00 13.56 N ATOM 169 CA LYS A 11 2.721 13.028 5.441 1.00 11.91 C ATOM 170 C LYS A 11 1.658 11.987 5.370 1.00 10.18 C ATOM 171 O LYS A 11 1.732 10.886 5.914 1.00 9.10 O ATOM 172 CB LYS A 11 3.217 13.286 4.008 1.00 13.43 C ATOM 173 CG LYS A 11 3.910 12.149 3.253 1.00 16.69 C ATOM 174 CD LYS A 11 4.538 12.625 1.942 1.00 17.92 C ATOM 175 CE LYS A 11 3.593 13.405 1.026 1.00 20.81 C ATOM 176 NZ LYS A 11 4.332 13.802 -0.193 1.00 21.93 N ATOM 0 H LYS A 11 4.354 11.843 5.759 1.00 13.56 H new ATOM 0 HA LYS A 11 2.354 13.960 5.870 1.00 11.91 H new ATOM 0 HB2 LYS A 11 2.360 13.603 3.414 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.908 14.128 4.044 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.682 11.712 3.886 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.187 11.361 3.043 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.398 13.253 2.174 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.914 11.758 1.399 1.00 17.92 H new ATOM 0 HE2 LYS A 11 2.731 12.792 0.762 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.211 14.287 1.540 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 3.964 14.710 -0.541 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.343 13.900 0.030 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.209 13.075 -0.926 1.00 21.93 H new ATOM 190 N THR A 12 0.513 12.283 4.730 1.00 9.63 N ATOM 191 CA THR A 12 -0.470 11.270 4.504 1.00 9.85 C ATOM 192 C THR A 12 -0.786 11.329 3.049 1.00 11.66 C ATOM 193 O THR A 12 -1.116 12.372 2.488 1.00 12.33 O ATOM 194 CB THR A 12 -1.785 11.381 5.219 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.497 11.498 6.604 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.602 10.079 5.253 1.00 9.63 C ATOM 0 H THR A 12 0.270 13.208 4.374 1.00 9.63 H new ATOM 0 HA THR A 12 -0.023 10.352 4.886 1.00 9.85 H new ATOM 0 HB THR A 12 -2.314 12.190 4.716 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.335 11.575 7.107 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.536 10.249 5.788 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.821 9.760 4.234 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.029 9.303 5.761 1.00 9.63 H new ATOM 204 N ILE A 13 -0.832 10.148 2.409 1.00 10.42 N ATOM 205 CA ILE A 13 -1.228 9.996 1.043 1.00 11.84 C ATOM 206 C ILE A 13 -2.495 9.211 1.018 1.00 10.55 C ATOM 207 O ILE A 13 -2.554 8.054 1.430 1.00 11.92 O ATOM 208 CB ILE A 13 -0.141 9.279 0.298 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.201 10.028 0.348 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.441 9.057 -1.194 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.472 9.188 0.472 1.00 16.46 C ATOM 0 H ILE A 13 -0.585 9.266 2.858 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.391 10.963 0.567 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.086 8.320 0.813 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.283 10.632 -0.556 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.170 10.718 1.191 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.394 8.533 -1.659 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.347 8.460 -1.298 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.583 10.020 -1.684 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.341 9.845 0.496 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.434 8.603 1.391 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.549 8.516 -0.383 1.00 16.46 H new ATOM 223 N THR A 14 -3.519 9.914 0.502 1.00 9.39 N ATOM 224 CA THR A 14 -4.870 9.451 0.436 1.00 9.63 C ATOM 225 C THR A 14 -4.968 8.651 -0.817 1.00 11.20 C ATOM 226 O THR A 14 -4.908 9.252 -1.888 1.00 11.63 O ATOM 227 CB THR A 14 -5.850 10.587 0.425 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.773 11.340 1.627 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.237 9.920 0.427 1.00 11.66 C ATOM 0 H THR A 14 -3.399 10.849 0.113 1.00 9.39 H new ATOM 0 HA THR A 14 -5.118 8.855 1.315 1.00 9.63 H new ATOM 0 HB THR A 14 -5.658 11.243 -0.424 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.420 12.075 1.594 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.010 10.688 0.419 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.340 9.292 -0.458 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.344 9.306 1.321 1.00 11.66 H new ATOM 237 N LEU A 15 -5.068 7.315 -0.700 1.00 8.29 N ATOM 238 CA LEU A 15 -5.322 6.510 -1.855 1.00 9.03 C ATOM 239 C LEU A 15 -6.724 6.025 -1.994 1.00 8.59 C ATOM 240 O LEU A 15 -7.342 5.394 -1.138 1.00 7.79 O ATOM 241 CB LEU A 15 -4.530 5.192 -1.817 1.00 11.08 C ATOM 242 CG LEU A 15 -3.014 5.434 -1.914 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.180 4.152 -2.081 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.595 6.493 -2.948 1.00 15.88 C ATOM 0 H LEU A 15 -4.975 6.800 0.175 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.050 7.188 -2.664 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.755 4.659 -0.893 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.849 4.552 -2.640 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.780 5.847 -0.933 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.123 4.411 -2.141 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.345 3.497 -1.226 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.481 3.639 -2.994 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.510 6.595 -2.945 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.928 6.185 -3.939 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.050 7.450 -2.693 1.00 15.88 H new ATOM 256 N GLU A 16 -7.287 6.104 -3.213 1.00 11.04 N ATOM 257 CA GLU A 16 -8.570 5.543 -3.501 1.00 11.50 C ATOM 258 C GLU A 16 -8.426 4.225 -4.182 1.00 10.13 C ATOM 259 O GLU A 16 -7.733 4.043 -5.182 1.00 9.83 O ATOM 260 CB GLU A 16 -9.362 6.523 -4.383 1.00 17.22 C ATOM 261 CG GLU A 16 -10.862 6.255 -4.528 1.00 23.33 C ATOM 262 CD GLU A 16 -11.486 7.335 -5.401 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.969 7.519 -6.535 1.00 28.86 O ATOM 264 OE2 GLU A 16 -12.409 8.022 -4.887 1.00 28.90 O ATOM 0 H GLU A 16 -6.846 6.564 -4.010 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.109 5.379 -2.568 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.233 7.527 -3.978 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.918 6.521 -5.378 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -11.026 5.273 -4.972 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -11.337 6.245 -3.547 1.00 23.33 H new ATOM 271 N VAL A 17 -9.133 3.213 -3.649 1.00 8.99 N ATOM 272 CA VAL A 17 -8.974 1.826 -3.959 1.00 8.85 C ATOM 273 C VAL A 17 -10.274 1.123 -3.770 1.00 8.04 C ATOM 274 O VAL A 17 -11.201 1.673 -3.177 1.00 8.99 O ATOM 275 CB VAL A 17 -7.833 1.271 -3.160 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.446 1.669 -3.693 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.041 1.685 -1.693 1.00 10.54 C ATOM 0 H VAL A 17 -9.864 3.375 -2.956 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.708 1.673 -5.005 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.840 0.185 -3.250 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.674 1.229 -3.062 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.331 1.306 -4.714 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.349 2.755 -3.681 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.224 1.295 -1.086 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.059 2.772 -1.621 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.987 1.282 -1.332 1.00 10.54 H new ATOM 287 N GLU A 18 -10.461 -0.059 -4.385 1.00 7.29 N ATOM 288 CA GLU A 18 -11.494 -0.973 -4.009 1.00 7.08 C ATOM 289 C GLU A 18 -10.913 -2.147 -3.298 1.00 6.45 C ATOM 290 O GLU A 18 -9.724 -2.403 -3.481 1.00 5.28 O ATOM 291 CB GLU A 18 -12.214 -1.689 -5.164 1.00 10.28 C ATOM 292 CG GLU A 18 -13.288 -0.837 -5.844 1.00 12.65 C ATOM 293 CD GLU A 18 -14.416 -0.338 -4.953 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.993 -1.192 -4.228 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.735 0.879 -5.038 1.00 18.17 O ATOM 0 H GLU A 18 -9.883 -0.386 -5.159 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.170 -0.329 -3.446 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.477 -1.990 -5.908 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.674 -2.601 -4.784 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.803 0.027 -6.298 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.725 -1.420 -6.655 1.00 12.65 H new ATOM 302 N PRO A 19 -11.554 -2.959 -2.512 1.00 7.24 N ATOM 303 CA PRO A 19 -10.955 -4.041 -1.787 1.00 7.07 C ATOM 304 C PRO A 19 -10.578 -5.177 -2.673 1.00 6.65 C ATOM 305 O PRO A 19 -10.022 -6.163 -2.191 1.00 6.37 O ATOM 306 CB PRO A 19 -12.015 -4.551 -0.813 1.00 7.61 C ATOM 307 CG PRO A 19 -12.980 -3.368 -0.636 1.00 8.16 C ATOM 308 CD PRO A 19 -12.899 -2.701 -2.018 1.00 7.49 C ATOM 0 HA PRO A 19 -10.050 -3.680 -1.299 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.529 -5.426 -1.210 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.571 -4.846 0.138 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.992 -3.696 -0.397 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.665 -2.697 0.163 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.648 -3.113 -2.694 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.089 -1.630 -1.946 1.00 7.49 H new ATOM 316 N SER A 20 -10.982 -5.058 -3.951 1.00 6.80 N ATOM 317 CA SER A 20 -10.559 -5.969 -4.968 1.00 6.28 C ATOM 318 C SER A 20 -9.137 -5.808 -5.384 1.00 8.45 C ATOM 319 O SER A 20 -8.457 -6.762 -5.760 1.00 7.26 O ATOM 320 CB SER A 20 -11.482 -5.803 -6.187 1.00 8.57 C ATOM 321 OG SER A 20 -11.596 -4.451 -6.605 1.00 11.13 O ATOM 0 H SER A 20 -11.608 -4.323 -4.281 1.00 6.80 H new ATOM 0 HA SER A 20 -10.627 -6.971 -4.545 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.099 -6.404 -7.012 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.472 -6.189 -5.944 1.00 8.57 H new ATOM 0 HG SER A 20 -12.191 -4.398 -7.382 1.00 11.13 H new ATOM 327 N ASP A 21 -8.520 -4.621 -5.248 1.00 7.50 N ATOM 328 CA ASP A 21 -7.143 -4.327 -5.497 1.00 7.70 C ATOM 329 C ASP A 21 -6.006 -4.900 -4.723 1.00 7.08 C ATOM 330 O ASP A 21 -6.159 -5.382 -3.602 1.00 8.11 O ATOM 331 CB ASP A 21 -7.070 -2.791 -5.468 1.00 11.00 C ATOM 332 CG ASP A 21 -7.708 -2.106 -6.668 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.164 -2.318 -7.785 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.678 -1.313 -6.536 1.00 18.03 O ATOM 0 H ASP A 21 -9.032 -3.795 -4.936 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.944 -4.860 -6.427 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.557 -2.434 -4.561 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.024 -2.491 -5.408 1.00 11.00 H new ATOM 339 N THR A 22 -4.807 -4.910 -5.333 1.00 5.37 N ATOM 340 CA THR A 22 -3.719 -5.577 -4.686 1.00 6.01 C ATOM 341 C THR A 22 -2.773 -4.657 -3.993 1.00 8.01 C ATOM 342 O THR A 22 -2.973 -3.465 -4.223 1.00 8.11 O ATOM 343 CB THR A 22 -2.958 -6.505 -5.586 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.359 -5.789 -6.657 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.899 -7.515 -6.265 1.00 9.65 C ATOM 0 H THR A 22 -4.594 -4.478 -6.232 1.00 5.37 H new ATOM 0 HA THR A 22 -4.214 -6.180 -3.924 1.00 6.01 H new ATOM 0 HB THR A 22 -2.219 -6.999 -4.955 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.056 -5.352 -7.189 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.320 -8.175 -6.911 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.407 -8.107 -5.504 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.638 -6.980 -6.862 1.00 9.65 H new ATOM 353 N ILE A 23 -1.852 -5.142 -3.142 1.00 8.32 N ATOM 354 CA ILE A 23 -0.801 -4.369 -2.557 1.00 9.92 C ATOM 355 C ILE A 23 0.126 -3.896 -3.623 1.00 10.01 C ATOM 356 O ILE A 23 0.616 -2.768 -3.610 1.00 8.71 O ATOM 357 CB ILE A 23 -0.158 -4.953 -1.334 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.200 -5.542 -0.369 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.622 -3.826 -0.635 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.082 -4.572 0.416 1.00 12.30 C ATOM 0 H ILE A 23 -1.840 -6.119 -2.848 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.257 -3.485 -2.111 1.00 9.92 H new ATOM 0 HB ILE A 23 0.503 -5.768 -1.628 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.854 -6.197 -0.944 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.672 -6.169 0.349 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.103 -4.218 0.261 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.381 -3.434 -1.312 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.065 -3.026 -0.358 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.765 -5.135 1.052 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.455 -3.930 1.035 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.656 -3.958 -0.279 1.00 12.30 H new ATOM 372 N GLU A 24 0.391 -4.672 -4.689 1.00 9.54 N ATOM 373 CA GLU A 24 0.912 -4.186 -5.929 1.00 11.81 C ATOM 374 C GLU A 24 0.361 -2.951 -6.553 1.00 11.14 C ATOM 375 O GLU A 24 1.143 -2.085 -6.944 1.00 10.62 O ATOM 376 CB GLU A 24 0.899 -5.273 -7.018 1.00 19.24 C ATOM 377 CG GLU A 24 1.490 -4.888 -8.376 1.00 27.76 C ATOM 378 CD GLU A 24 1.618 -5.992 -9.416 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.505 -6.451 -9.789 1.00 36.51 O ATOM 380 OE2 GLU A 24 2.723 -6.411 -9.852 1.00 34.80 O ATOM 0 H GLU A 24 0.236 -5.680 -4.687 1.00 9.54 H new ATOM 0 HA GLU A 24 1.904 -3.896 -5.582 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.444 -6.139 -6.642 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.133 -5.589 -7.172 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.875 -4.094 -8.800 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.481 -4.467 -8.206 1.00 27.76 H new ATOM 387 N ASN A 25 -0.979 -2.884 -6.649 1.00 9.43 N ATOM 388 CA ASN A 25 -1.689 -1.732 -7.111 1.00 10.96 C ATOM 389 C ASN A 25 -1.438 -0.595 -6.182 1.00 9.68 C ATOM 390 O ASN A 25 -1.125 0.502 -6.641 1.00 9.33 O ATOM 391 CB ASN A 25 -3.178 -2.059 -7.314 1.00 16.78 C ATOM 392 CG ASN A 25 -3.380 -3.186 -8.318 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.149 -4.118 -8.086 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.732 -3.114 -9.511 1.00 24.70 N ATOM 0 H ASN A 25 -1.590 -3.660 -6.396 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.324 -1.425 -8.091 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.622 -2.340 -6.359 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.702 -1.167 -7.659 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.883 -3.834 -10.217 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -2.095 -2.340 -9.700 1.00 24.70 H new ATOM 401 N VAL A 26 -1.428 -0.893 -4.870 1.00 6.52 N ATOM 402 CA VAL A 26 -1.029 0.032 -3.855 1.00 5.53 C ATOM 403 C VAL A 26 0.331 0.602 -4.067 1.00 4.42 C ATOM 404 O VAL A 26 0.403 1.821 -4.214 1.00 3.40 O ATOM 405 CB VAL A 26 -1.304 -0.446 -2.460 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.901 0.528 -1.341 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.791 -0.740 -2.200 1.00 8.12 C ATOM 0 H VAL A 26 -1.706 -1.804 -4.505 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.692 0.890 -3.970 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.688 -1.345 -2.421 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.141 0.089 -0.373 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.170 0.722 -1.396 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.446 1.464 -1.460 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.920 -1.081 -1.173 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.374 0.167 -2.357 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.134 -1.515 -2.886 1.00 8.12 H new ATOM 417 N LYS A 27 1.415 -0.192 -4.126 1.00 2.64 N ATOM 418 CA LYS A 27 2.731 0.301 -4.392 1.00 4.14 C ATOM 419 C LYS A 27 2.845 0.945 -5.731 1.00 5.58 C ATOM 420 O LYS A 27 3.772 1.737 -5.889 1.00 4.11 O ATOM 421 CB LYS A 27 3.814 -0.790 -4.449 1.00 3.97 C ATOM 422 CG LYS A 27 3.988 -1.494 -3.102 1.00 7.45 C ATOM 423 CD LYS A 27 4.999 -2.639 -3.191 1.00 9.02 C ATOM 424 CE LYS A 27 5.343 -3.329 -1.869 1.00 12.90 C ATOM 425 NZ LYS A 27 6.354 -4.359 -2.199 1.00 15.47 N ATOM 0 H LYS A 27 1.376 -1.202 -3.985 1.00 2.64 H new ATOM 0 HA LYS A 27 2.886 0.990 -3.562 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.550 -1.524 -5.210 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.762 -0.345 -4.751 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.319 -0.773 -2.354 1.00 7.45 H new ATOM 0 HG3 LYS A 27 3.026 -1.882 -2.767 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.610 -3.389 -3.880 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.920 -2.252 -3.627 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.736 -2.614 -1.146 1.00 12.90 H new ATOM 0 HE3 LYS A 27 4.457 -3.780 -1.422 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 6.244 -5.171 -1.558 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.222 -4.673 -3.182 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 7.307 -3.958 -2.089 1.00 15.47 H new ATOM 439 N ALA A 28 2.059 0.603 -6.768 1.00 6.61 N ATOM 440 CA ALA A 28 2.142 1.305 -8.011 1.00 7.74 C ATOM 441 C ALA A 28 1.530 2.664 -8.013 1.00 9.17 C ATOM 442 O ALA A 28 2.004 3.564 -8.704 1.00 11.45 O ATOM 443 CB ALA A 28 1.386 0.555 -9.120 1.00 7.68 C ATOM 0 H ALA A 28 1.373 -0.151 -6.747 1.00 6.61 H new ATOM 0 HA ALA A 28 3.217 1.380 -8.175 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.465 1.111 -10.054 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.820 -0.437 -9.250 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.336 0.458 -8.843 1.00 7.68 H new ATOM 449 N LYS A 29 0.454 2.963 -7.264 1.00 8.96 N ATOM 450 CA LYS A 29 -0.133 4.263 -7.161 1.00 7.90 C ATOM 451 C LYS A 29 0.784 5.161 -6.403 1.00 6.92 C ATOM 452 O LYS A 29 0.799 6.379 -6.571 1.00 6.87 O ATOM 453 CB LYS A 29 -1.545 4.149 -6.563 1.00 10.28 C ATOM 454 CG LYS A 29 -2.649 3.641 -7.493 1.00 14.94 C ATOM 455 CD LYS A 29 -4.079 3.833 -6.981 1.00 19.69 C ATOM 456 CE LYS A 29 -5.065 3.967 -8.143 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.494 4.106 -7.785 1.00 24.98 N ATOM 0 H LYS A 29 -0.031 2.263 -6.702 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.261 4.716 -8.144 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.496 3.485 -5.700 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.838 5.132 -6.193 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.554 4.148 -8.453 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.486 2.579 -7.676 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.362 2.986 -6.356 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.128 4.723 -6.354 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.776 4.834 -8.737 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.958 3.092 -8.784 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.039 3.338 -8.227 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.600 4.055 -6.752 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -6.849 5.023 -8.124 1.00 24.98 H new ATOM 471 N ILE A 30 1.594 4.522 -5.539 1.00 4.57 N ATOM 472 CA ILE A 30 2.710 5.110 -4.866 1.00 5.58 C ATOM 473 C ILE A 30 3.823 5.385 -5.818 1.00 7.26 C ATOM 474 O ILE A 30 4.543 6.375 -5.704 1.00 9.46 O ATOM 475 CB ILE A 30 3.213 4.397 -3.646 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.144 4.364 -2.540 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.449 5.086 -3.044 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.024 5.739 -1.885 1.00 2.00 C ATOM 0 H ILE A 30 1.462 3.540 -5.297 1.00 4.57 H new ATOM 0 HA ILE A 30 2.309 6.044 -4.472 1.00 5.58 H new ATOM 0 HB ILE A 30 3.466 3.390 -3.978 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.183 4.068 -2.961 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.408 3.617 -1.791 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.779 4.536 -2.163 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.251 5.104 -3.782 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.194 6.107 -2.760 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.265 5.705 -1.104 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.982 6.019 -1.448 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.739 6.476 -2.636 1.00 2.00 H new ATOM 490 N GLN A 31 4.068 4.503 -6.803 1.00 7.06 N ATOM 491 CA GLN A 31 5.164 4.750 -7.688 1.00 8.67 C ATOM 492 C GLN A 31 4.916 5.940 -8.550 1.00 10.90 C ATOM 493 O GLN A 31 5.826 6.738 -8.769 1.00 9.63 O ATOM 494 CB GLN A 31 5.408 3.484 -8.526 1.00 9.12 C ATOM 495 CG GLN A 31 6.863 3.261 -8.943 1.00 10.76 C ATOM 496 CD GLN A 31 7.213 4.060 -10.191 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.797 5.140 -10.134 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.834 3.523 -11.382 1.00 14.76 N ATOM 0 H GLN A 31 3.533 3.653 -6.984 1.00 7.06 H new ATOM 0 HA GLN A 31 6.057 4.978 -7.106 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.071 2.618 -7.956 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.791 3.535 -9.423 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.525 3.550 -8.127 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.031 2.200 -9.129 1.00 10.76 H new ATOM 0 HE21 GLN A 31 6.350 2.625 -11.406 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.033 4.018 -12.251 1.00 14.76 H new ATOM 507 N ASP A 32 3.670 5.975 -9.057 1.00 10.93 N ATOM 508 CA ASP A 32 3.054 7.059 -9.757 1.00 14.01 C ATOM 509 C ASP A 32 3.199 8.334 -9.000 1.00 14.04 C ATOM 510 O ASP A 32 3.850 9.289 -9.421 1.00 13.39 O ATOM 511 CB ASP A 32 1.603 6.639 -10.046 1.00 18.01 C ATOM 512 CG ASP A 32 0.877 7.559 -11.017 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.309 7.872 -12.159 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.123 8.125 -10.501 1.00 25.17 O ATOM 0 H ASP A 32 3.042 5.176 -8.968 1.00 10.93 H new ATOM 0 HA ASP A 32 3.542 7.265 -10.709 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.602 5.627 -10.450 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.050 6.608 -9.107 1.00 18.01 H new ATOM 519 N LYS A 33 2.527 8.492 -7.845 1.00 14.22 N ATOM 520 CA LYS A 33 2.389 9.683 -7.065 1.00 14.00 C ATOM 521 C LYS A 33 3.586 10.206 -6.349 1.00 12.37 C ATOM 522 O LYS A 33 3.917 11.385 -6.455 1.00 12.17 O ATOM 523 CB LYS A 33 1.289 9.681 -5.990 1.00 18.62 C ATOM 524 CG LYS A 33 0.726 11.042 -5.579 1.00 24.00 C ATOM 525 CD LYS A 33 -0.442 10.748 -4.635 1.00 27.61 C ATOM 526 CE LYS A 33 -1.450 11.885 -4.456 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.107 12.276 -5.723 1.00 30.06 N ATOM 0 H LYS A 33 2.033 7.708 -7.418 1.00 14.22 H new ATOM 0 HA LYS A 33 2.143 10.326 -7.910 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.464 9.066 -6.349 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.685 9.194 -5.099 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.486 11.645 -5.083 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.391 11.605 -6.450 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.973 9.871 -5.005 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.038 10.487 -3.657 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.210 11.580 -3.737 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.941 12.752 -4.034 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.915 12.898 -5.518 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.426 12.780 -6.326 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.443 11.425 -6.217 1.00 30.06 H new ATOM 541 N GLU A 34 4.286 9.383 -5.548 1.00 10.11 N ATOM 542 CA GLU A 34 5.418 9.863 -4.818 1.00 10.07 C ATOM 543 C GLU A 34 6.599 9.799 -5.725 1.00 9.32 C ATOM 544 O GLU A 34 7.202 10.848 -5.946 1.00 11.61 O ATOM 545 CB GLU A 34 5.762 9.088 -3.535 1.00 14.77 C ATOM 546 CG GLU A 34 4.845 9.265 -2.323 1.00 18.75 C ATOM 547 CD GLU A 34 4.889 10.738 -1.941 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.981 11.175 -1.490 1.00 25.19 O ATOM 549 OE2 GLU A 34 3.880 11.486 -2.044 1.00 21.95 O ATOM 0 H GLU A 34 4.072 8.396 -5.406 1.00 10.11 H new ATOM 0 HA GLU A 34 5.162 10.871 -4.493 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.788 8.027 -3.782 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.771 9.370 -3.235 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.827 8.959 -2.562 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.178 8.642 -1.493 1.00 18.75 H new ATOM 556 N GLY A 35 7.099 8.638 -6.184 1.00 7.22 N ATOM 557 CA GLY A 35 8.280 8.470 -6.973 1.00 6.29 C ATOM 558 C GLY A 35 9.168 7.370 -6.503 1.00 6.93 C ATOM 559 O GLY A 35 10.342 7.343 -6.870 1.00 7.41 O ATOM 0 H GLY A 35 6.641 7.748 -5.987 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.991 8.274 -8.005 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.842 9.404 -6.971 1.00 6.29 H new ATOM 563 N ILE A 36 8.623 6.458 -5.679 1.00 5.86 N ATOM 564 CA ILE A 36 9.408 5.414 -5.095 1.00 6.07 C ATOM 565 C ILE A 36 9.364 4.096 -5.788 1.00 6.36 C ATOM 566 O ILE A 36 8.252 3.644 -6.058 1.00 6.18 O ATOM 567 CB ILE A 36 9.020 5.241 -3.656 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.101 6.563 -2.875 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.887 4.152 -3.001 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.296 6.450 -1.581 1.00 9.49 C ATOM 0 H ILE A 36 7.637 6.443 -5.416 1.00 5.86 H new ATOM 0 HA ILE A 36 10.440 5.748 -5.201 1.00 6.07 H new ATOM 0 HB ILE A 36 7.978 4.923 -3.626 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.141 6.799 -2.648 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.715 7.380 -3.484 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.597 4.035 -1.957 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.743 3.208 -3.526 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.937 4.441 -3.056 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.357 7.389 -1.031 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.254 6.235 -1.818 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.702 5.645 -0.969 1.00 9.49 H new ATOM 582 N PRO A 37 10.416 3.401 -6.101 1.00 8.65 N ATOM 583 CA PRO A 37 10.255 2.153 -6.789 1.00 9.18 C ATOM 584 C PRO A 37 9.626 1.158 -5.876 1.00 9.85 C ATOM 585 O PRO A 37 9.766 1.323 -4.665 1.00 8.51 O ATOM 586 CB PRO A 37 11.669 1.766 -7.215 1.00 11.42 C ATOM 587 CG PRO A 37 12.256 3.151 -7.531 1.00 9.27 C ATOM 588 CD PRO A 37 11.736 3.967 -6.336 1.00 8.33 C ATOM 0 HA PRO A 37 9.598 2.208 -7.657 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.216 1.255 -6.422 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.675 1.106 -8.082 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.345 3.137 -7.579 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.900 3.542 -8.484 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.381 3.861 -5.464 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.683 5.031 -6.566 1.00 8.33 H new ATOM 596 N PRO A 38 8.944 0.155 -6.345 1.00 8.71 N ATOM 597 CA PRO A 38 8.193 -0.657 -5.432 1.00 9.08 C ATOM 598 C PRO A 38 8.950 -1.658 -4.629 1.00 9.28 C ATOM 599 O PRO A 38 8.464 -2.026 -3.561 1.00 6.50 O ATOM 600 CB PRO A 38 7.116 -1.269 -6.326 1.00 10.31 C ATOM 601 CG PRO A 38 7.801 -1.457 -7.689 1.00 10.81 C ATOM 602 CD PRO A 38 8.813 -0.302 -7.720 1.00 12.00 C ATOM 0 HA PRO A 38 7.802 -0.051 -4.615 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.762 -2.219 -5.926 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.248 -0.614 -6.406 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.292 -2.427 -7.765 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.089 -1.394 -8.512 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.773 -0.635 -8.113 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.466 0.503 -8.367 1.00 12.00 H new ATOM 610 N ASP A 39 10.184 -2.007 -5.034 1.00 11.20 N ATOM 611 CA ASP A 39 11.048 -2.921 -4.353 1.00 14.96 C ATOM 612 C ASP A 39 11.715 -2.255 -3.199 1.00 13.99 C ATOM 613 O ASP A 39 12.267 -2.874 -2.291 1.00 13.75 O ATOM 614 CB ASP A 39 12.030 -3.652 -5.284 1.00 24.16 C ATOM 615 CG ASP A 39 12.785 -2.763 -6.263 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.233 -1.902 -6.998 1.00 35.55 O ATOM 617 OD2 ASP A 39 14.037 -2.903 -6.244 1.00 34.22 O ATOM 0 H ASP A 39 10.602 -1.630 -5.885 1.00 11.20 H new ATOM 0 HA ASP A 39 10.420 -3.717 -3.953 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.755 -4.187 -4.671 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.478 -4.401 -5.851 1.00 24.16 H new ATOM 622 N GLN A 40 11.685 -0.910 -3.164 1.00 11.60 N ATOM 623 CA GLN A 40 12.179 -0.030 -2.151 1.00 10.76 C ATOM 624 C GLN A 40 11.188 0.228 -1.069 1.00 8.01 C ATOM 625 O GLN A 40 11.564 0.355 0.095 1.00 8.96 O ATOM 626 CB GLN A 40 12.570 1.355 -2.693 1.00 11.14 C ATOM 627 CG GLN A 40 13.356 2.315 -1.798 1.00 14.85 C ATOM 628 CD GLN A 40 14.133 3.417 -2.504 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.658 4.552 -2.521 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.392 3.191 -2.965 1.00 18.16 N ATOM 0 H GLN A 40 11.268 -0.385 -3.932 1.00 11.60 H new ATOM 0 HA GLN A 40 13.051 -0.558 -1.765 1.00 10.76 H new ATOM 0 HB2 GLN A 40 13.155 1.199 -3.599 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.652 1.862 -2.990 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.659 2.781 -1.102 1.00 14.85 H new ATOM 0 HG3 GLN A 40 14.057 1.730 -1.203 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.780 2.248 -2.948 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.949 3.965 -3.328 1.00 18.16 H new ATOM 639 N GLN A 41 9.883 0.257 -1.394 1.00 6.52 N ATOM 640 CA GLN A 41 8.797 0.309 -0.465 1.00 3.87 C ATOM 641 C GLN A 41 8.544 -0.930 0.322 1.00 4.79 C ATOM 642 O GLN A 41 8.485 -2.039 -0.207 1.00 6.34 O ATOM 643 CB GLN A 41 7.477 0.651 -1.178 1.00 4.20 C ATOM 644 CG GLN A 41 7.413 1.802 -2.185 1.00 3.20 C ATOM 645 CD GLN A 41 6.038 1.923 -2.826 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.001 1.951 -2.165 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.085 2.030 -4.181 1.00 7.13 N ATOM 0 H GLN A 41 9.568 0.243 -2.364 1.00 6.52 H new ATOM 0 HA GLN A 41 9.118 1.081 0.234 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.149 -0.249 -1.698 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.738 0.859 -0.404 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.663 2.737 -1.683 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.162 1.647 -2.961 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.983 1.999 -4.664 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.223 2.142 -4.714 1.00 7.13 H new ATOM 656 N ARG A 42 8.245 -0.719 1.616 1.00 5.73 N ATOM 657 CA ARG A 42 7.578 -1.680 2.439 1.00 6.97 C ATOM 658 C ARG A 42 6.433 -1.135 3.221 1.00 7.15 C ATOM 659 O ARG A 42 6.409 -0.030 3.760 1.00 7.33 O ATOM 660 CB ARG A 42 8.595 -2.252 3.442 1.00 13.23 C ATOM 661 CG ARG A 42 8.191 -3.269 4.511 1.00 21.27 C ATOM 662 CD ARG A 42 9.280 -3.503 5.559 1.00 26.14 C ATOM 663 NE ARG A 42 10.161 -4.498 4.885 1.00 32.26 N ATOM 664 CZ ARG A 42 11.412 -4.818 5.327 1.00 34.32 C ATOM 665 NH1 ARG A 42 12.228 -3.859 5.855 1.00 35.30 N ATOM 666 NH2 ARG A 42 11.990 -6.033 5.098 1.00 36.39 N ATOM 0 H ARG A 42 8.474 0.146 2.105 1.00 5.73 H new ATOM 0 HA ARG A 42 7.173 -2.431 1.761 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.391 -2.711 2.856 1.00 13.23 H new ATOM 0 HB3 ARG A 42 9.033 -1.402 3.965 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.285 -2.924 5.008 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.949 -4.216 4.030 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.815 -2.585 5.802 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.870 -3.889 6.492 1.00 26.14 H new ATOM 0 HE ARG A 42 9.810 -4.965 4.049 1.00 32.26 H new ATOM 0 HH11 ARG A 42 11.904 -2.894 5.922 1.00 35.30 H new ATOM 0 HH12 ARG A 42 13.161 -4.108 6.183 1.00 35.30 H new ATOM 0 HH21 ARG A 42 11.484 -6.748 4.576 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.928 -6.226 5.449 1.00 36.39 H new ATOM 680 N LEU A 43 5.259 -1.792 3.211 1.00 4.65 N ATOM 681 CA LEU A 43 4.038 -1.290 3.761 1.00 3.51 C ATOM 682 C LEU A 43 3.664 -2.038 4.995 1.00 5.56 C ATOM 683 O LEU A 43 3.630 -3.267 5.019 1.00 4.19 O ATOM 684 CB LEU A 43 2.948 -1.447 2.687 1.00 3.74 C ATOM 685 CG LEU A 43 3.157 -0.444 1.540 1.00 6.32 C ATOM 686 CD1 LEU A 43 2.272 -0.872 0.357 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.786 0.993 1.945 1.00 9.55 C ATOM 0 H LEU A 43 5.157 -2.719 2.799 1.00 4.65 H new ATOM 0 HA LEU A 43 4.154 -0.243 4.041 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.964 -2.463 2.294 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.966 -1.294 3.135 1.00 3.74 H new ATOM 0 HG LEU A 43 4.214 -0.448 1.274 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.405 -0.173 -0.469 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.556 -1.874 0.034 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.227 -0.873 0.666 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.951 1.663 1.101 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.737 1.029 2.237 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.407 1.306 2.784 1.00 9.55 H new ATOM 699 N ILE A 44 3.434 -1.326 6.113 1.00 4.58 N ATOM 700 CA ILE A 44 3.150 -1.940 7.373 1.00 5.55 C ATOM 701 C ILE A 44 1.777 -1.576 7.823 1.00 5.46 C ATOM 702 O ILE A 44 1.504 -0.437 8.198 1.00 6.04 O ATOM 703 CB ILE A 44 4.182 -1.548 8.388 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.624 -1.849 7.948 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.840 -2.133 9.768 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.916 -3.341 7.795 1.00 13.90 C ATOM 0 H ILE A 44 3.445 -0.306 6.143 1.00 4.58 H new ATOM 0 HA ILE A 44 3.190 -3.023 7.260 1.00 5.55 H new ATOM 0 HB ILE A 44 4.147 -0.462 8.473 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.817 -1.350 6.998 1.00 10.31 H new ATOM 0 HG13 ILE A 44 6.314 -1.425 8.677 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.602 -1.836 10.488 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.869 -1.758 10.092 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.806 -3.221 9.704 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.951 -3.479 7.483 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.755 -3.843 8.749 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.251 -3.767 7.044 1.00 13.90 H new ATOM 718 N PHE A 45 0.931 -2.622 7.836 1.00 6.75 N ATOM 719 CA PHE A 45 -0.293 -2.511 8.567 1.00 4.70 C ATOM 720 C PHE A 45 -0.236 -3.217 9.878 1.00 6.34 C ATOM 721 O PHE A 45 -0.077 -4.428 10.018 1.00 5.45 O ATOM 722 CB PHE A 45 -1.413 -3.106 7.696 1.00 5.51 C ATOM 723 CG PHE A 45 -2.801 -2.874 8.184 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.262 -1.585 8.317 1.00 6.86 C ATOM 725 CD2 PHE A 45 -3.640 -3.905 8.534 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.516 -1.371 8.840 1.00 6.68 C ATOM 727 CE2 PHE A 45 -4.908 -3.667 9.012 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.350 -2.386 9.246 1.00 6.84 C ATOM 0 H PHE A 45 1.084 -3.511 7.361 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.479 -1.460 8.788 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.326 -2.692 6.692 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.251 -4.181 7.612 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.647 -0.751 8.014 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.296 -4.924 8.432 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -4.864 -0.353 8.937 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.567 -4.500 9.207 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.299 -2.188 9.722 1.00 6.84 H new ATOM 738 N ALA A 46 -0.357 -2.428 10.961 1.00 6.53 N ATOM 739 CA ALA A 46 -0.076 -2.836 12.302 1.00 7.15 C ATOM 740 C ALA A 46 1.336 -3.222 12.583 1.00 9.00 C ATOM 741 O ALA A 46 2.135 -2.434 13.084 1.00 11.15 O ATOM 742 CB ALA A 46 -1.237 -3.678 12.855 1.00 8.99 C ATOM 0 H ALA A 46 -0.666 -1.458 10.897 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.068 -1.963 12.955 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.011 -3.983 13.877 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.152 -3.086 12.847 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.372 -4.563 12.234 1.00 8.99 H new ATOM 748 N GLY A 47 1.684 -4.475 12.238 1.00 9.35 N ATOM 749 CA GLY A 47 3.022 -4.973 12.331 1.00 11.68 C ATOM 750 C GLY A 47 3.324 -5.998 11.293 1.00 11.14 C ATOM 751 O GLY A 47 4.236 -6.820 11.353 1.00 13.93 O ATOM 0 H GLY A 47 1.017 -5.161 11.885 1.00 9.35 H new ATOM 0 HA2 GLY A 47 3.722 -4.144 12.232 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.177 -5.405 13.320 1.00 11.68 H new ATOM 755 N LYS A 48 2.443 -6.025 10.276 1.00 10.47 N ATOM 756 CA LYS A 48 2.450 -6.978 9.211 1.00 8.82 C ATOM 757 C LYS A 48 3.053 -6.396 7.978 1.00 7.68 C ATOM 758 O LYS A 48 2.732 -5.295 7.534 1.00 6.47 O ATOM 759 CB LYS A 48 0.988 -7.312 8.869 1.00 9.74 C ATOM 760 CG LYS A 48 0.131 -7.799 10.039 1.00 14.14 C ATOM 761 CD LYS A 48 -1.141 -8.551 9.642 1.00 16.32 C ATOM 762 CE LYS A 48 -1.037 -9.898 8.924 1.00 20.04 C ATOM 763 NZ LYS A 48 -0.556 -10.947 9.851 1.00 23.92 N ATOM 0 H LYS A 48 1.687 -5.346 10.194 1.00 10.47 H new ATOM 0 HA LYS A 48 3.022 -7.850 9.527 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.521 -6.423 8.445 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.981 -8.077 8.093 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.738 -8.450 10.668 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.149 -6.939 10.647 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.721 -8.711 10.551 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.725 -7.887 9.004 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.011 -10.178 8.523 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -0.356 -9.813 8.077 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -0.492 -11.854 9.346 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 0.383 -10.686 10.214 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -1.221 -11.040 10.645 1.00 23.92 H new ATOM 777 N GLN A 49 3.986 -7.167 7.392 1.00 8.89 N ATOM 778 CA GLN A 49 4.552 -6.910 6.104 1.00 7.18 C ATOM 779 C GLN A 49 3.634 -7.263 4.985 1.00 8.23 C ATOM 780 O GLN A 49 3.259 -8.428 4.861 1.00 9.70 O ATOM 781 CB GLN A 49 5.917 -7.574 5.854 1.00 11.67 C ATOM 782 CG GLN A 49 6.934 -6.831 6.722 1.00 15.82 C ATOM 783 CD GLN A 49 8.356 -7.198 6.322 1.00 20.21 C ATOM 784 OE1 GLN A 49 8.658 -7.489 5.166 1.00 23.23 O ATOM 785 NE2 GLN A 49 9.134 -7.464 7.406 1.00 20.67 N ATOM 0 H GLN A 49 4.362 -8.005 7.835 1.00 8.89 H new ATOM 0 HA GLN A 49 4.710 -5.832 6.121 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.886 -8.632 6.114 1.00 11.67 H new ATOM 0 HB3 GLN A 49 6.190 -7.513 4.800 1.00 11.67 H new ATOM 0 HG2 GLN A 49 6.789 -5.756 6.620 1.00 15.82 H new ATOM 0 HG3 GLN A 49 6.772 -7.077 7.771 1.00 15.82 H new ATOM 0 HE21 GLN A 49 8.820 -7.193 8.338 1.00 20.67 H new ATOM 0 HE22 GLN A 49 10.031 -7.934 7.287 1.00 20.67 H new ATOM 794 N LEU A 50 3.246 -6.330 4.098 1.00 6.51 N ATOM 795 CA LEU A 50 2.259 -6.543 3.085 1.00 7.41 C ATOM 796 C LEU A 50 2.870 -7.055 1.827 1.00 8.27 C ATOM 797 O LEU A 50 3.785 -6.436 1.285 1.00 8.34 O ATOM 798 CB LEU A 50 1.328 -5.339 2.860 1.00 7.13 C ATOM 799 CG LEU A 50 0.771 -4.827 4.199 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.010 -3.543 3.867 1.00 9.11 C ATOM 801 CD2 LEU A 50 -0.217 -5.821 4.831 1.00 8.14 C ATOM 0 H LEU A 50 3.636 -5.388 4.086 1.00 6.51 H new ATOM 0 HA LEU A 50 1.600 -7.325 3.461 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.873 -4.540 2.357 1.00 7.13 H new ATOM 0 HB3 LEU A 50 0.506 -5.626 2.204 1.00 7.13 H new ATOM 0 HG LEU A 50 1.591 -4.676 4.901 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -0.433 -3.128 4.782 1.00 9.11 H new ATOM 0 HD12 LEU A 50 0.663 -2.814 3.415 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -0.814 -3.776 3.169 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -0.585 -5.418 5.775 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.056 -5.981 4.153 1.00 8.14 H new ATOM 0 HD23 LEU A 50 0.288 -6.770 5.014 1.00 8.14 H new ATOM 813 N GLU A 51 2.453 -8.239 1.343 1.00 9.43 N ATOM 814 CA GLU A 51 2.853 -8.750 0.069 1.00 11.90 C ATOM 815 C GLU A 51 2.105 -8.204 -1.098 1.00 11.49 C ATOM 816 O GLU A 51 0.911 -7.917 -1.039 1.00 9.88 O ATOM 817 CB GLU A 51 2.836 -10.287 0.009 1.00 16.56 C ATOM 818 CG GLU A 51 3.868 -10.952 0.922 1.00 26.06 C ATOM 819 CD GLU A 51 3.409 -12.388 1.130 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.647 -13.200 0.198 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.785 -12.701 2.180 1.00 32.13 O ATOM 0 H GLU A 51 1.821 -8.857 1.851 1.00 9.43 H new ATOM 0 HA GLU A 51 3.879 -8.394 -0.020 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.842 -10.641 0.282 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.016 -10.603 -1.018 1.00 16.56 H new ATOM 0 HG2 GLU A 51 4.859 -10.925 0.470 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.938 -10.426 1.874 1.00 26.06 H new ATOM 828 N ASP A 52 2.795 -8.000 -2.235 1.00 12.71 N ATOM 829 CA ASP A 52 2.445 -7.363 -3.466 1.00 16.56 C ATOM 830 C ASP A 52 1.325 -8.087 -4.129 1.00 15.83 C ATOM 831 O ASP A 52 0.407 -7.448 -4.642 1.00 17.21 O ATOM 832 CB ASP A 52 3.636 -7.335 -4.439 1.00 21.05 C ATOM 833 CG ASP A 52 4.980 -6.917 -3.859 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.522 -7.622 -2.967 1.00 25.82 O ATOM 835 OD2 ASP A 52 5.539 -5.870 -4.281 1.00 28.37 O ATOM 0 H ASP A 52 3.755 -8.341 -2.291 1.00 12.71 H new ATOM 0 HA ASP A 52 2.147 -6.343 -3.224 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.746 -8.329 -4.872 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.392 -6.657 -5.257 1.00 21.05 H new ATOM 840 N GLY A 53 1.331 -9.432 -4.150 1.00 15.00 N ATOM 841 CA GLY A 53 0.458 -10.290 -4.890 1.00 11.77 C ATOM 842 C GLY A 53 -0.880 -10.480 -4.263 1.00 11.10 C ATOM 843 O GLY A 53 -1.690 -11.263 -4.756 1.00 11.25 O ATOM 0 H GLY A 53 2.006 -9.964 -3.601 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.324 -9.879 -5.891 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.935 -11.263 -5.006 1.00 11.77 H new ATOM 847 N ARG A 54 -1.049 -9.970 -3.029 1.00 8.53 N ATOM 848 CA ARG A 54 -2.167 -10.211 -2.172 1.00 9.05 C ATOM 849 C ARG A 54 -3.090 -9.042 -2.213 1.00 8.96 C ATOM 850 O ARG A 54 -2.718 -7.943 -2.623 1.00 11.60 O ATOM 851 CB ARG A 54 -1.866 -10.502 -0.692 1.00 7.97 C ATOM 852 CG ARG A 54 -0.887 -11.663 -0.503 1.00 9.62 C ATOM 853 CD ARG A 54 -0.877 -12.448 0.810 1.00 12.20 C ATOM 854 NE ARG A 54 0.341 -13.306 0.813 1.00 18.23 N ATOM 855 CZ ARG A 54 0.408 -14.535 0.222 1.00 22.08 C ATOM 856 NH1 ARG A 54 -0.632 -15.265 -0.278 1.00 23.38 N ATOM 857 NH2 ARG A 54 1.644 -15.081 0.029 1.00 25.50 N ATOM 0 H ARG A 54 -0.359 -9.350 -2.604 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.597 -11.128 -2.574 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.454 -9.606 -0.227 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -2.798 -10.731 -0.175 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.071 -12.377 -1.306 1.00 9.62 H new ATOM 0 HG3 ARG A 54 0.118 -11.268 -0.652 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -0.869 -11.768 1.662 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -1.776 -13.059 0.898 1.00 12.20 H new ATOM 0 HE ARG A 54 1.174 -12.954 1.285 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -1.582 -14.898 -0.230 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -0.458 -16.177 -0.700 1.00 23.38 H new ATOM 0 HH21 ARG A 54 2.478 -14.572 0.323 1.00 25.50 H new ATOM 0 HH22 ARG A 54 1.734 -15.998 -0.409 1.00 25.50 H new ATOM 871 N THR A 55 -4.388 -9.220 -1.908 1.00 9.05 N ATOM 872 CA THR A 55 -5.348 -8.169 -2.039 1.00 9.03 C ATOM 873 C THR A 55 -5.530 -7.471 -0.735 1.00 8.15 C ATOM 874 O THR A 55 -5.003 -7.883 0.297 1.00 5.91 O ATOM 875 CB THR A 55 -6.685 -8.584 -2.578 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.430 -9.555 -1.858 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.496 -9.065 -4.027 1.00 11.71 C ATOM 0 H THR A 55 -4.775 -10.100 -1.568 1.00 9.05 H new ATOM 0 HA THR A 55 -4.926 -7.499 -2.788 1.00 9.03 H new ATOM 0 HB THR A 55 -7.296 -7.686 -2.484 1.00 11.15 H new ATOM 0 HG1 THR A 55 -6.872 -10.346 -1.702 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.458 -9.372 -4.437 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.087 -8.254 -4.629 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.809 -9.911 -4.043 1.00 11.71 H new ATOM 885 N LEU A 56 -6.191 -6.299 -0.747 1.00 6.91 N ATOM 886 CA LEU A 56 -6.604 -5.476 0.347 1.00 8.29 C ATOM 887 C LEU A 56 -7.487 -6.213 1.294 1.00 8.05 C ATOM 888 O LEU A 56 -7.162 -6.270 2.479 1.00 10.17 O ATOM 889 CB LEU A 56 -7.191 -4.112 -0.053 1.00 6.60 C ATOM 890 CG LEU A 56 -6.093 -3.106 -0.436 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.603 -2.012 -1.389 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.548 -2.489 0.864 1.00 9.85 C ATOM 0 H LEU A 56 -6.468 -5.881 -1.635 1.00 6.91 H new ATOM 0 HA LEU A 56 -5.681 -5.229 0.872 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -7.873 -4.242 -0.893 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.777 -3.712 0.774 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.304 -3.629 -0.977 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.788 -1.328 -1.628 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -6.972 -2.471 -2.306 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.411 -1.460 -0.910 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.765 -1.769 0.625 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.356 -1.984 1.394 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.136 -3.276 1.496 1.00 9.85 H new ATOM 904 N SER A 57 -8.620 -6.799 0.867 1.00 8.92 N ATOM 905 CA SER A 57 -9.370 -7.886 1.414 1.00 9.00 C ATOM 906 C SER A 57 -8.637 -9.012 2.059 1.00 9.44 C ATOM 907 O SER A 57 -9.075 -9.581 3.057 1.00 10.91 O ATOM 908 CB SER A 57 -10.550 -8.285 0.513 1.00 10.32 C ATOM 909 OG SER A 57 -11.520 -9.069 1.192 1.00 13.59 O ATOM 0 H SER A 57 -9.068 -6.457 0.017 1.00 8.92 H new ATOM 0 HA SER A 57 -9.792 -7.455 2.322 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.025 -7.384 0.124 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.174 -8.843 -0.345 1.00 10.32 H new ATOM 0 HG SER A 57 -12.248 -9.294 0.576 1.00 13.59 H new ATOM 915 N ASP A 58 -7.471 -9.498 1.598 1.00 9.11 N ATOM 916 CA ASP A 58 -6.795 -10.620 2.173 1.00 7.91 C ATOM 917 C ASP A 58 -6.192 -10.259 3.486 1.00 9.12 C ATOM 918 O ASP A 58 -6.430 -10.886 4.517 1.00 8.61 O ATOM 919 CB ASP A 58 -5.662 -11.127 1.265 1.00 8.41 C ATOM 920 CG ASP A 58 -6.130 -11.906 0.044 1.00 11.50 C ATOM 921 OD1 ASP A 58 -6.851 -12.910 0.288 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.726 -11.618 -1.114 1.00 10.05 O ATOM 0 H ASP A 58 -6.982 -9.097 0.798 1.00 9.11 H new ATOM 0 HA ASP A 58 -7.545 -11.401 2.297 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.072 -10.273 0.931 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -4.999 -11.762 1.853 1.00 8.41 H new ATOM 927 N TYR A 59 -5.503 -9.104 3.519 1.00 7.97 N ATOM 928 CA TYR A 59 -5.058 -8.423 4.694 1.00 8.45 C ATOM 929 C TYR A 59 -6.050 -7.802 5.617 1.00 10.98 C ATOM 930 O TYR A 59 -5.741 -7.280 6.687 1.00 12.95 O ATOM 931 CB TYR A 59 -4.018 -7.400 4.207 1.00 7.94 C ATOM 932 CG TYR A 59 -2.781 -8.117 3.789 1.00 6.91 C ATOM 933 CD1 TYR A 59 -2.142 -8.716 4.849 1.00 6.98 C ATOM 934 CD2 TYR A 59 -2.211 -8.168 2.538 1.00 4.59 C ATOM 935 CE1 TYR A 59 -0.887 -9.248 4.668 1.00 6.52 C ATOM 936 CE2 TYR A 59 -1.013 -8.816 2.354 1.00 5.39 C ATOM 937 CZ TYR A 59 -0.314 -9.332 3.421 1.00 6.76 C ATOM 938 OH TYR A 59 1.004 -9.815 3.279 1.00 7.63 O ATOM 0 H TYR A 59 -5.239 -8.613 2.664 1.00 7.97 H new ATOM 0 HA TYR A 59 -4.674 -9.197 5.358 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -4.419 -6.826 3.372 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -3.790 -6.690 5.002 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -2.622 -8.768 5.815 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -2.705 -7.699 1.700 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -0.338 -9.608 5.526 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -0.614 -8.922 1.356 1.00 5.39 H new ATOM 0 HH TYR A 59 1.557 -9.477 4.014 1.00 7.63 H new ATOM 948 N ASN A 60 -7.337 -7.866 5.234 1.00 12.38 N ATOM 949 CA ASN A 60 -8.438 -7.263 5.920 1.00 13.94 C ATOM 950 C ASN A 60 -8.401 -5.773 5.953 1.00 14.16 C ATOM 951 O ASN A 60 -8.971 -5.171 6.861 1.00 14.26 O ATOM 952 CB ASN A 60 -8.720 -7.795 7.335 1.00 19.23 C ATOM 953 CG ASN A 60 -8.816 -9.310 7.438 1.00 22.65 C ATOM 954 OD1 ASN A 60 -8.189 -9.978 8.257 1.00 25.45 O ATOM 955 ND2 ASN A 60 -9.609 -9.914 6.512 1.00 24.09 N ATOM 0 H ASN A 60 -7.626 -8.369 4.395 1.00 12.38 H new ATOM 0 HA ASN A 60 -9.270 -7.579 5.290 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -7.931 -7.448 8.002 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -9.654 -7.360 7.692 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -9.687 -10.931 6.493 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.125 -9.350 5.837 1.00 24.09 H new ATOM 962 N ILE A 61 -7.775 -5.100 4.972 1.00 11.08 N ATOM 963 CA ILE A 61 -7.647 -3.681 5.092 1.00 11.78 C ATOM 964 C ILE A 61 -8.883 -3.035 4.568 1.00 13.74 C ATOM 965 O ILE A 61 -9.342 -3.266 3.451 1.00 14.60 O ATOM 966 CB ILE A 61 -6.415 -3.307 4.322 1.00 11.80 C ATOM 967 CG1 ILE A 61 -5.135 -3.738 5.058 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.455 -1.781 4.131 1.00 13.29 C ATOM 969 CD1 ILE A 61 -3.812 -3.521 4.324 1.00 11.42 C ATOM 0 H ILE A 61 -7.373 -5.514 4.131 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.541 -3.345 6.123 1.00 11.78 H new ATOM 0 HB ILE A 61 -6.398 -3.820 3.360 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.090 -3.200 6.005 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.221 -4.798 5.297 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.575 -1.461 3.573 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.354 -1.507 3.579 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.465 -1.292 5.105 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -2.988 -3.866 4.949 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -3.818 -4.082 3.390 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -3.685 -2.460 4.109 1.00 11.42 H new ATOM 981 N GLN A 62 -9.555 -2.361 5.519 1.00 13.97 N ATOM 982 CA GLN A 62 -10.806 -1.721 5.256 1.00 15.52 C ATOM 983 C GLN A 62 -10.606 -0.269 4.989 1.00 13.94 C ATOM 984 O GLN A 62 -9.547 0.292 4.712 1.00 12.15 O ATOM 985 CB GLN A 62 -11.742 -2.015 6.440 1.00 19.53 C ATOM 986 CG GLN A 62 -12.239 -3.445 6.659 1.00 26.38 C ATOM 987 CD GLN A 62 -12.876 -3.594 8.033 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.275 -3.141 9.006 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.105 -4.174 8.086 1.00 32.71 N ATOM 0 H GLN A 62 -9.227 -2.259 6.479 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.273 -2.113 4.352 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.229 -1.703 7.350 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.618 -1.376 6.333 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.964 -3.704 5.888 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.407 -4.142 6.562 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.540 -4.527 7.233 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.592 -4.256 8.978 1.00 32.71 H new ATOM 998 N LYS A 63 -11.689 0.527 5.025 1.00 11.73 N ATOM 999 CA LYS A 63 -11.657 1.913 4.674 1.00 11.97 C ATOM 1000 C LYS A 63 -11.054 2.768 5.735 1.00 10.41 C ATOM 1001 O LYS A 63 -11.136 2.458 6.922 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.057 2.441 4.317 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.017 2.495 5.507 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.404 3.127 5.379 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.878 3.834 6.650 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.976 4.777 6.342 1.00 25.97 N ATOM 0 H LYS A 63 -12.613 0.198 5.306 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.017 1.976 3.794 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.961 3.441 3.893 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.488 1.807 3.543 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.165 1.469 5.843 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.500 3.022 6.309 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.392 3.844 4.558 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.124 2.352 5.115 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.218 3.097 7.378 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.046 4.372 7.105 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.285 5.248 7.216 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.641 5.491 5.664 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.775 4.256 5.928 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.439 3.865 5.258 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.694 4.784 6.061 1.00 10.94 C ATOM 1022 C GLU A 64 -8.617 4.134 6.860 1.00 9.74 C ATOM 1023 O GLU A 64 -8.427 4.421 8.041 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.601 5.750 6.843 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.343 6.714 5.915 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.174 7.714 6.708 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.592 8.481 7.521 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.332 7.947 6.271 1.00 32.61 O ATOM 0 H GLU A 64 -10.462 4.122 4.271 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.142 5.426 5.374 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.324 5.178 7.425 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.999 6.319 7.552 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.625 7.247 5.292 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.991 6.150 5.244 1.00 24.16 H new ATOM 1035 N SER A 65 -7.986 3.100 6.276 1.00 6.85 N ATOM 1036 CA SER A 65 -7.007 2.292 6.935 1.00 6.90 C ATOM 1037 C SER A 65 -5.672 2.936 6.780 1.00 4.72 C ATOM 1038 O SER A 65 -5.276 3.459 5.739 1.00 3.91 O ATOM 1039 CB SER A 65 -6.809 0.856 6.421 1.00 7.28 C ATOM 1040 OG SER A 65 -7.885 0.063 6.900 1.00 10.56 O ATOM 0 H SER A 65 -8.163 2.817 5.312 1.00 6.85 H new ATOM 0 HA SER A 65 -7.392 2.220 7.952 1.00 6.90 H new ATOM 0 HB2 SER A 65 -6.782 0.842 5.331 1.00 7.28 H new ATOM 0 HB3 SER A 65 -5.857 0.455 6.769 1.00 7.28 H new ATOM 0 HG SER A 65 -8.560 -0.032 6.196 1.00 10.56 H new ATOM 1046 N THR A 66 -4.906 3.021 7.883 1.00 4.48 N ATOM 1047 CA THR A 66 -3.629 3.664 7.871 1.00 3.80 C ATOM 1048 C THR A 66 -2.594 2.613 7.664 1.00 4.60 C ATOM 1049 O THR A 66 -2.486 1.593 8.343 1.00 5.33 O ATOM 1050 CB THR A 66 -3.275 4.377 9.142 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.157 5.472 9.342 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.890 5.046 9.097 1.00 3.40 C ATOM 0 H THR A 66 -5.175 2.641 8.790 1.00 4.48 H new ATOM 0 HA THR A 66 -3.671 4.413 7.081 1.00 3.80 H new ATOM 0 HB THR A 66 -3.320 3.610 9.915 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.922 5.933 10.174 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.695 5.544 10.047 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.126 4.289 8.921 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.866 5.780 8.291 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.844 2.722 6.552 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.807 1.846 6.102 1.00 3.85 C ATOM 1062 C LEU A 67 0.395 2.697 6.326 1.00 3.80 C ATOM 1063 O LEU A 67 0.361 3.923 6.224 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.791 1.487 4.607 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.983 0.618 4.173 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.403 1.204 4.250 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.608 0.044 2.796 1.00 8.12 C ATOM 0 H LEU A 67 -1.979 3.501 5.907 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.900 0.888 6.613 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.789 2.406 4.021 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.135 0.960 4.378 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.112 -0.154 4.931 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.123 0.460 3.908 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.628 1.479 5.281 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.466 2.089 3.616 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.419 -0.586 2.431 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.440 0.861 2.095 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.699 -0.550 2.885 1.00 8.12 H new ATOM 1079 N HIS A 68 1.565 2.164 6.720 1.00 2.94 N ATOM 1080 CA HIS A 68 2.728 2.945 7.004 1.00 4.17 C ATOM 1081 C HIS A 68 3.741 2.503 6.005 1.00 5.32 C ATOM 1082 O HIS A 68 4.072 1.323 5.894 1.00 7.70 O ATOM 1083 CB HIS A 68 3.309 2.663 8.400 1.00 5.57 C ATOM 1084 CG HIS A 68 2.256 3.072 9.387 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.166 2.334 9.802 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.238 4.156 10.208 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.462 3.084 10.690 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.089 4.212 10.971 1.00 16.30 N ATOM 0 H HIS A 68 1.706 1.161 6.845 1.00 2.94 H new ATOM 0 HA HIS A 68 2.476 4.005 6.964 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.557 1.607 8.512 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.229 3.225 8.559 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.930 1.390 9.496 1.00 13.74 H new ATOM 0 HD2 HIS A 68 3.031 4.888 10.257 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.489 2.795 11.112 1.00 14.75 H new ATOM 1096 N LEU A 69 4.334 3.450 5.257 1.00 5.29 N ATOM 1097 CA LEU A 69 5.272 3.212 4.204 1.00 3.97 C ATOM 1098 C LEU A 69 6.641 3.449 4.743 1.00 5.07 C ATOM 1099 O LEU A 69 6.998 4.519 5.233 1.00 4.34 O ATOM 1100 CB LEU A 69 4.997 4.075 2.960 1.00 6.08 C ATOM 1101 CG LEU A 69 6.065 4.060 1.854 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.257 2.622 1.344 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.548 4.943 0.706 1.00 6.87 C ATOM 0 H LEU A 69 4.147 4.443 5.396 1.00 5.29 H new ATOM 0 HA LEU A 69 5.174 2.180 3.867 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.052 3.750 2.524 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.860 5.106 3.286 1.00 6.08 H new ATOM 0 HG LEU A 69 7.018 4.430 2.232 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.014 2.612 0.560 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.579 1.984 2.167 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.314 2.249 0.943 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.281 4.957 -0.101 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.606 4.540 0.333 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.390 5.958 1.071 1.00 6.87 H new ATOM 1115 N VAL A 70 7.490 2.407 4.710 1.00 4.29 N ATOM 1116 CA VAL A 70 8.880 2.597 4.991 1.00 6.26 C ATOM 1117 C VAL A 70 9.767 2.256 3.844 1.00 9.22 C ATOM 1118 O VAL A 70 9.423 1.523 2.918 1.00 9.36 O ATOM 1119 CB VAL A 70 9.335 1.873 6.223 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.537 2.299 7.467 1.00 9.76 C ATOM 1121 CG2 VAL A 70 9.194 0.354 6.033 1.00 8.54 C ATOM 0 H VAL A 70 7.221 1.447 4.493 1.00 4.29 H new ATOM 0 HA VAL A 70 8.972 3.667 5.175 1.00 6.26 H new ATOM 0 HB VAL A 70 10.382 2.134 6.379 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.899 1.751 8.337 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.666 3.369 7.633 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.480 2.080 7.314 1.00 9.76 H new ATOM 0 HG21 VAL A 70 9.528 -0.158 6.935 1.00 8.54 H new ATOM 0 HG22 VAL A 70 8.150 0.107 5.841 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.804 0.035 5.188 1.00 8.54 H new ATOM 1131 N LEU A 71 10.989 2.817 3.895 1.00 12.71 N ATOM 1132 CA LEU A 71 12.003 2.647 2.902 1.00 16.06 C ATOM 1133 C LEU A 71 12.837 1.490 3.335 1.00 18.09 C ATOM 1134 O LEU A 71 13.602 1.597 4.292 1.00 19.26 O ATOM 1135 CB LEU A 71 12.854 3.916 2.724 1.00 17.10 C ATOM 1136 CG LEU A 71 12.107 5.208 2.354 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.132 6.352 2.288 1.00 19.57 C ATOM 1138 CD2 LEU A 71 11.182 5.010 1.141 1.00 17.51 C ATOM 0 H LEU A 71 11.283 3.417 4.665 1.00 12.71 H new ATOM 0 HA LEU A 71 11.551 2.459 1.928 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.398 4.093 3.652 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.597 3.720 1.951 1.00 17.10 H new ATOM 0 HG LEU A 71 11.391 5.500 3.122 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.625 7.281 2.027 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.616 6.464 3.258 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.883 6.124 1.532 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.674 5.947 0.914 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.773 4.700 0.279 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.442 4.242 1.369 1.00 17.51 H new ATOM 1150 N ARG A 72 12.843 0.341 2.636 1.00 21.47 N ATOM 1151 CA ARG A 72 13.721 -0.774 2.812 1.00 25.83 C ATOM 1152 C ARG A 72 14.847 -0.827 1.837 1.00 27.74 C ATOM 1153 O ARG A 72 14.989 0.081 1.020 1.00 30.65 O ATOM 1154 CB ARG A 72 12.949 -2.104 2.833 1.00 28.49 C ATOM 1155 CG ARG A 72 12.081 -2.363 1.600 1.00 31.79 C ATOM 1156 CD ARG A 72 11.611 -3.811 1.447 1.00 34.05 C ATOM 1157 NE ARG A 72 12.647 -4.555 0.678 1.00 35.08 N ATOM 1158 CZ ARG A 72 12.865 -5.902 0.713 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.982 -6.732 1.342 1.00 35.02 N ATOM 1160 NH2 ARG A 72 14.093 -6.394 0.376 1.00 34.97 N ATOM 0 H ARG A 72 12.175 0.180 1.883 1.00 21.47 H new ATOM 0 HA ARG A 72 14.182 -0.620 3.788 1.00 25.83 H new ATOM 0 HB2 ARG A 72 13.664 -2.921 2.935 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.313 -2.125 3.718 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.207 -1.713 1.644 1.00 31.79 H new ATOM 0 HG3 ARG A 72 12.643 -2.081 0.710 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.462 -4.268 2.425 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.653 -3.847 0.929 1.00 34.05 H new ATOM 0 HE ARG A 72 13.251 -4.006 0.067 1.00 35.08 H new ATOM 0 HH11 ARG A 72 11.151 -6.347 1.791 1.00 35.02 H new ATOM 0 HH12 ARG A 72 12.153 -7.737 1.363 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.840 -5.756 0.101 1.00 34.97 H new ATOM 0 HH22 ARG A 72 14.264 -7.399 0.400 1.00 34.97 H new ATOM 1174 N LEU A 73 15.723 -1.843 1.922 1.00 28.93 N ATOM 1175 CA LEU A 73 16.655 -2.154 0.882 1.00 30.76 C ATOM 1176 C LEU A 73 15.917 -2.803 -0.237 1.00 32.18 C ATOM 1177 O LEU A 73 14.838 -3.373 -0.079 1.00 32.31 O ATOM 1178 CB LEU A 73 17.586 -3.149 1.596 1.00 30.53 C ATOM 1179 CG LEU A 73 18.434 -2.614 2.762 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.125 -3.865 3.329 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.635 -1.710 2.437 1.00 29.57 C ATOM 0 H LEU A 73 15.786 -2.462 2.730 1.00 28.93 H new ATOM 0 HA LEU A 73 17.186 -1.306 0.451 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.976 -3.970 1.972 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.263 -3.570 0.852 1.00 30.53 H new ATOM 0 HG LEU A 73 17.744 -2.031 3.372 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.756 -3.582 4.171 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.371 -4.577 3.664 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.738 -4.325 2.554 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.130 -1.416 3.363 1.00 29.57 H new ATOM 0 HD22 LEU A 73 20.339 -2.253 1.806 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.289 -0.820 1.912 1.00 29.57 H new ATOM 1193 N ARG A 74 16.491 -2.800 -1.454 1.00 33.82 N ATOM 1194 CA ARG A 74 15.810 -3.249 -2.628 1.00 35.33 C ATOM 1195 C ARG A 74 15.801 -4.731 -2.779 1.00 36.22 C ATOM 1196 O ARG A 74 16.866 -5.325 -2.934 1.00 36.70 O ATOM 1197 CB ARG A 74 16.259 -2.509 -3.899 1.00 36.91 C ATOM 1198 CG ARG A 74 15.929 -1.017 -3.820 1.00 38.62 C ATOM 1199 CD ARG A 74 16.282 -0.176 -5.049 1.00 39.75 C ATOM 1200 NE ARG A 74 15.254 -0.321 -6.117 1.00 41.13 N ATOM 1201 CZ ARG A 74 15.329 0.177 -7.386 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.070 1.255 -7.777 1.00 42.75 N ATOM 1203 NH2 ARG A 74 14.395 -0.253 -8.284 1.00 41.93 N ATOM 0 H ARG A 74 17.444 -2.480 -1.625 1.00 33.82 H new ATOM 0 HA ARG A 74 14.765 -2.976 -2.482 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.332 -2.639 -4.038 1.00 36.91 H new ATOM 0 HB3 ARG A 74 15.769 -2.946 -4.769 1.00 36.91 H new ATOM 0 HG2 ARG A 74 14.861 -0.913 -3.630 1.00 38.62 H new ATOM 0 HG3 ARG A 74 16.448 -0.597 -2.958 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.367 0.872 -4.763 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.255 -0.481 -5.434 1.00 39.75 H new ATOM 0 HE ARG A 74 14.412 -0.843 -5.877 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.632 1.763 -7.094 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.062 1.553 -8.753 1.00 42.75 H new ATOM 0 HH21 ARG A 74 13.679 -0.920 -7.995 1.00 41.93 H new ATOM 0 HH22 ARG A 74 14.413 0.093 -9.243 1.00 41.93 H new ATOM 1217 N GLY A 75 14.584 -5.298 -2.871 1.00 36.31 N ATOM 1218 CA GLY A 75 14.392 -6.669 -3.228 1.00 36.07 C ATOM 1219 C GLY A 75 12.937 -6.975 -3.327 1.00 36.16 C ATOM 1220 O GLY A 75 12.128 -6.390 -2.609 1.00 36.26 O ATOM 0 H GLY A 75 13.716 -4.793 -2.694 1.00 36.31 H new ATOM 0 HA2 GLY A 75 14.880 -6.876 -4.180 1.00 36.07 H new ATOM 0 HA3 GLY A 75 14.857 -7.315 -2.484 1.00 36.07 H new ATOM 1224 N GLY A 76 12.539 -7.886 -4.234 1.00 36.05 N ATOM 1225 CA GLY A 76 11.179 -8.195 -4.547 1.00 36.19 C ATOM 1226 C GLY A 76 11.097 -8.861 -5.913 1.00 36.20 C ATOM 1227 O GLY A 76 11.466 -8.227 -6.938 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.633 -10.032 -5.961 1.00 36.27 O ATOM 0 H GLY A 76 13.204 -8.436 -4.778 1.00 36.05 H new ATOM 0 HA2 GLY A 76 10.763 -8.855 -3.786 1.00 36.19 H new ATOM 0 HA3 GLY A 76 10.580 -7.284 -4.541 1.00 36.19 H new TER 1232 GLY A 76