USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 135:sc= 1.38 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.976 USER MOD Set 2.1: A 22 THR OG1 : rot -21:sc= 0.11 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.01 K(o=1.1,f=-5.6!) USER MOD Set 3.1: A 7 THR OG1 : rot -54:sc= 0.0212 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -177:sc= 0.586 (180deg=0.579) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -139:sc= 1.21 (180deg=0.661) 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= 0.0356 USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= 1.7 (180deg=1.17) USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.14) USER MOD Single : A 31 GLN : amide:sc= -0.319 X(o=-0.32,f=-0.17) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 41 GLN : amide:sc= 0.681 K(o=0.68,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.00868) USER MOD Single : A 49 GLN : amide:sc= 0.248 K(o=0.25,f=-1.9!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.481 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0649 F(o=-0.83,f=-0.065) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 85:sc= 1.34 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.275 F(o=-1.3,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.589 -7.469 -4.890 1.00 9.67 N ATOM 2 CA MET A 1 11.500 -7.566 -3.470 1.00 10.38 C ATOM 3 C MET A 1 10.107 -7.937 -3.051 1.00 9.62 C ATOM 4 O MET A 1 9.152 -7.642 -3.802 1.00 9.62 O ATOM 5 CB MET A 1 11.997 -6.277 -2.809 1.00 13.77 C ATOM 6 CG MET A 1 11.025 -5.132 -2.488 1.00 16.29 C ATOM 7 SD MET A 1 12.051 -3.739 -1.898 1.00 17.17 S ATOM 8 CE MET A 1 10.611 -2.701 -1.511 1.00 16.11 C ATOM 0 H1 MET A 1 12.571 -7.262 -5.163 1.00 9.67 H new ATOM 0 H2 MET A 1 11.293 -8.369 -5.319 1.00 9.67 H new ATOM 0 H3 MET A 1 10.968 -6.705 -5.225 1.00 9.67 H new ATOM 0 HA MET A 1 12.154 -8.367 -3.125 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.477 -6.562 -1.873 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.774 -5.866 -3.453 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.454 -4.847 -3.372 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.305 -5.435 -1.727 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.949 -1.744 -1.114 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.029 -2.533 -2.417 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.990 -3.203 -0.769 1.00 16.11 H new ATOM 20 N GLN A 2 9.879 -8.662 -1.953 1.00 9.27 N ATOM 21 CA GLN A 2 8.557 -9.049 -1.584 1.00 9.07 C ATOM 22 C GLN A 2 8.230 -8.384 -0.273 1.00 8.72 C ATOM 23 O GLN A 2 9.009 -8.419 0.648 1.00 8.22 O ATOM 24 CB GLN A 2 8.447 -10.583 -1.534 1.00 14.46 C ATOM 25 CG GLN A 2 8.384 -11.335 -2.856 1.00 17.01 C ATOM 26 CD GLN A 2 8.456 -12.877 -2.604 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.550 -13.338 -2.815 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.293 -13.541 -2.343 1.00 19.49 N ATOM 0 H GLN A 2 10.609 -8.983 -1.317 1.00 9.27 H new ATOM 0 HA GLN A 2 7.825 -8.723 -2.323 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.302 -10.962 -0.974 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.554 -10.836 -0.962 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.461 -11.087 -3.380 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.208 -11.025 -3.499 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.432 -13.018 -2.182 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.284 -14.560 -2.309 1.00 19.49 H new ATOM 37 N ILE A 3 7.063 -7.768 -0.198 1.00 5.87 N ATOM 38 CA ILE A 3 6.555 -7.109 1.048 1.00 5.07 C ATOM 39 C ILE A 3 5.180 -7.446 1.443 1.00 4.01 C ATOM 40 O ILE A 3 4.374 -7.880 0.596 1.00 4.61 O ATOM 41 CB ILE A 3 6.566 -5.559 1.020 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.634 -4.978 -0.055 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.992 -5.015 0.809 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.505 -3.473 0.057 1.00 10.83 C ATOM 0 H ILE A 3 6.421 -7.697 -0.987 1.00 5.87 H new ATOM 0 HA ILE A 3 7.276 -7.513 1.759 1.00 5.07 H new ATOM 0 HB ILE A 3 6.195 -5.239 1.994 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.015 -5.236 -1.043 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.648 -5.434 0.036 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.967 -3.925 0.794 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.634 -5.352 1.623 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.385 -5.382 -0.139 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.837 -3.106 -0.722 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.098 -3.214 1.035 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.487 -3.014 -0.061 1.00 10.83 H new ATOM 56 N PHE A 4 4.760 -7.339 2.729 1.00 4.55 N ATOM 57 CA PHE A 4 3.458 -7.830 3.165 1.00 4.68 C ATOM 58 C PHE A 4 2.550 -6.639 3.331 1.00 5.30 C ATOM 59 O PHE A 4 2.946 -5.576 3.726 1.00 5.58 O ATOM 60 CB PHE A 4 3.607 -8.631 4.489 1.00 4.83 C ATOM 61 CG PHE A 4 4.854 -9.536 4.431 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.846 -10.668 3.548 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.931 -9.382 5.286 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.927 -11.523 3.522 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.983 -10.297 5.293 1.00 10.61 C ATOM 66 CZ PHE A 4 7.016 -11.287 4.325 1.00 8.90 C ATOM 0 H PHE A 4 5.316 -6.914 3.472 1.00 4.55 H new ATOM 0 HA PHE A 4 3.029 -8.510 2.429 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.688 -7.943 5.331 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.717 -9.237 4.657 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.996 -10.849 2.907 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.957 -8.538 5.960 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.918 -12.382 2.867 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.759 -10.235 6.041 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.909 -11.881 4.200 1.00 8.90 H new ATOM 76 N VAL A 5 1.272 -6.823 2.914 1.00 4.44 N ATOM 77 CA VAL A 5 0.187 -5.827 2.973 1.00 3.87 C ATOM 78 C VAL A 5 -0.877 -6.439 3.856 1.00 4.93 C ATOM 79 O VAL A 5 -1.355 -7.572 3.649 1.00 6.84 O ATOM 80 CB VAL A 5 -0.353 -5.350 1.610 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.662 -4.620 1.871 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.711 -4.500 0.945 1.00 9.13 C ATOM 0 H VAL A 5 0.963 -7.708 2.512 1.00 4.44 H new ATOM 0 HA VAL A 5 0.572 -4.894 3.385 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.567 -6.167 0.921 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.076 -4.266 0.927 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.370 -5.300 2.345 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.480 -3.770 2.528 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.347 -4.153 -0.022 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.938 -3.641 1.577 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.614 -5.094 0.801 1.00 9.13 H new ATOM 92 N LYS A 6 -1.202 -5.668 4.908 1.00 6.04 N ATOM 93 CA LYS A 6 -1.895 -6.290 6.020 1.00 6.12 C ATOM 94 C LYS A 6 -3.202 -5.542 6.242 1.00 6.57 C ATOM 95 O LYS A 6 -3.235 -4.317 6.191 1.00 5.76 O ATOM 96 CB LYS A 6 -1.011 -6.137 7.163 1.00 7.45 C ATOM 97 CG LYS A 6 -1.441 -6.864 8.426 1.00 11.12 C ATOM 98 CD LYS A 6 -0.561 -6.477 9.699 1.00 14.54 C ATOM 99 CE LYS A 6 -0.845 -7.235 11.055 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.794 -8.706 10.891 1.00 20.55 N ATOM 0 H LYS A 6 -1.005 -4.672 5.002 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.128 -7.341 5.850 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.019 -6.490 6.882 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.920 -5.075 7.390 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.487 -6.636 8.631 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.376 -7.939 8.260 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.486 -6.635 9.441 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.687 -5.410 9.880 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.113 -6.928 11.802 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.826 -6.946 11.433 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.986 -9.164 11.805 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.510 -9.003 10.198 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.150 -8.985 10.555 1.00 20.55 H new ATOM 114 N THR A 7 -4.359 -6.221 6.524 1.00 7.41 N ATOM 115 CA THR A 7 -5.624 -5.548 6.497 1.00 7.48 C ATOM 116 C THR A 7 -6.142 -5.592 7.944 1.00 8.75 C ATOM 117 O THR A 7 -5.626 -6.288 8.812 1.00 8.58 O ATOM 118 CB THR A 7 -6.658 -6.109 5.537 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.020 -7.469 5.901 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.974 -6.214 4.207 1.00 9.17 C ATOM 0 H THR A 7 -4.404 -7.211 6.763 1.00 7.41 H new ATOM 0 HA THR A 7 -5.467 -4.539 6.116 1.00 7.48 H new ATOM 0 HB THR A 7 -7.544 -5.474 5.541 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.210 -8.017 5.967 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.671 -6.614 3.470 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.639 -5.226 3.891 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.114 -6.879 4.291 1.00 9.17 H new ATOM 128 N LEU A 8 -7.252 -4.830 8.170 1.00 9.84 N ATOM 129 CA LEU A 8 -7.853 -4.682 9.491 1.00 14.15 C ATOM 130 C LEU A 8 -8.519 -5.949 9.915 1.00 17.37 C ATOM 131 O LEU A 8 -8.539 -6.371 11.113 1.00 17.01 O ATOM 132 CB LEU A 8 -8.908 -3.587 9.304 1.00 16.63 C ATOM 133 CG LEU A 8 -9.547 -3.141 10.633 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.554 -2.515 11.610 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.725 -2.109 10.293 1.00 18.59 C ATOM 0 H LEU A 8 -7.737 -4.314 7.436 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.112 -4.441 10.253 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.449 -2.725 8.820 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.688 -3.951 8.635 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.930 -4.028 11.138 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.075 -2.225 12.523 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.775 -3.239 11.851 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.102 -1.634 11.155 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.196 -1.776 11.218 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.314 -1.248 9.765 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.468 -2.599 9.664 1.00 18.59 H new ATOM 147 N THR A 9 -9.149 -6.663 8.989 1.00 18.33 N ATOM 148 CA THR A 9 -10.010 -7.776 9.289 1.00 19.24 C ATOM 149 C THR A 9 -9.171 -9.081 9.253 1.00 19.48 C ATOM 150 O THR A 9 -9.687 -10.222 9.248 1.00 23.14 O ATOM 151 CB THR A 9 -11.100 -7.912 8.281 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.596 -7.801 6.948 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.028 -6.697 8.394 1.00 19.70 C ATOM 0 H THR A 9 -9.067 -6.471 7.991 1.00 18.33 H new ATOM 0 HA THR A 9 -10.451 -7.604 10.271 1.00 19.24 H new ATOM 0 HB THR A 9 -11.579 -8.874 8.464 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.334 -7.896 6.310 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.831 -6.783 7.662 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.454 -6.656 9.397 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.460 -5.786 8.204 1.00 19.70 H new ATOM 161 N GLY A 10 -7.856 -8.961 9.248 1.00 19.43 N ATOM 162 CA GLY A 10 -7.003 -10.076 9.623 1.00 18.74 C ATOM 163 C GLY A 10 -6.078 -10.636 8.486 1.00 17.62 C ATOM 164 O GLY A 10 -5.171 -11.441 8.702 1.00 19.74 O ATOM 0 H GLY A 10 -7.357 -8.109 8.990 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.374 -9.764 10.457 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.635 -10.887 9.985 1.00 18.74 H new ATOM 168 N LYS A 11 -6.375 -10.236 7.252 1.00 13.56 N ATOM 169 CA LYS A 11 -5.693 -10.866 6.094 1.00 11.91 C ATOM 170 C LYS A 11 -4.335 -10.331 5.817 1.00 10.18 C ATOM 171 O LYS A 11 -4.125 -9.151 6.018 1.00 9.10 O ATOM 172 CB LYS A 11 -6.546 -10.668 4.785 1.00 13.43 C ATOM 173 CG LYS A 11 -6.109 -11.581 3.600 1.00 16.69 C ATOM 174 CD LYS A 11 -6.991 -11.397 2.335 1.00 17.92 C ATOM 175 CE LYS A 11 -6.759 -12.526 1.328 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.776 -12.488 0.320 1.00 21.93 N ATOM 0 H LYS A 11 -7.053 -9.510 7.019 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.593 -11.916 6.368 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.594 -10.863 5.013 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.477 -9.626 4.472 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.071 -11.366 3.347 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.151 -12.623 3.917 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.042 -11.373 2.622 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.766 -10.438 1.868 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.775 -12.422 0.870 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.773 -13.490 1.837 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.083 -13.457 0.099 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.588 -11.938 0.667 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.397 -12.041 -0.539 1.00 21.93 H new ATOM 190 N THR A 12 -3.391 -11.116 5.370 1.00 9.63 N ATOM 191 CA THR A 12 -2.142 -10.575 4.862 1.00 9.85 C ATOM 192 C THR A 12 -1.963 -11.000 3.394 1.00 11.66 C ATOM 193 O THR A 12 -2.106 -12.179 3.107 1.00 12.33 O ATOM 194 CB THR A 12 -0.947 -10.947 5.706 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.117 -10.700 7.068 1.00 10.91 O ATOM 196 CG2 THR A 12 0.284 -10.036 5.368 1.00 9.63 C ATOM 0 H THR A 12 -3.456 -12.134 5.344 1.00 9.63 H new ATOM 0 HA THR A 12 -2.201 -9.488 4.917 1.00 9.85 H new ATOM 0 HB THR A 12 -0.811 -12.007 5.493 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.307 -10.965 7.552 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.132 -10.324 5.990 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.547 -10.155 4.317 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.030 -8.994 5.562 1.00 9.63 H new ATOM 204 N ILE A 13 -1.705 -10.066 2.480 1.00 10.42 N ATOM 205 CA ILE A 13 -1.517 -10.417 1.065 1.00 11.84 C ATOM 206 C ILE A 13 -0.120 -10.059 0.736 1.00 10.55 C ATOM 207 O ILE A 13 0.309 -8.979 0.986 1.00 11.92 O ATOM 208 CB ILE A 13 -2.492 -9.718 0.088 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.710 -8.226 0.456 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.790 -10.470 0.178 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.369 -7.479 -0.698 1.00 16.46 C ATOM 0 H ILE A 13 -1.621 -9.070 2.686 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.729 -11.479 0.941 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.085 -9.728 -0.923 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.334 -8.153 1.347 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.754 -7.762 0.698 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.520 -10.018 -0.494 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.629 -11.510 -0.107 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.164 -10.428 1.201 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.513 -6.435 -0.420 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.730 -7.535 -1.580 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.335 -7.932 -0.920 1.00 16.46 H new ATOM 223 N THR A 14 0.661 -10.987 0.110 1.00 9.39 N ATOM 224 CA THR A 14 2.045 -10.714 -0.287 1.00 9.63 C ATOM 225 C THR A 14 2.204 -10.040 -1.584 1.00 11.20 C ATOM 226 O THR A 14 1.639 -10.449 -2.607 1.00 11.63 O ATOM 227 CB THR A 14 3.029 -11.856 -0.182 1.00 10.38 C ATOM 228 OG1 THR A 14 2.779 -12.586 1.013 1.00 16.30 O ATOM 229 CG2 THR A 14 4.444 -11.357 -0.148 1.00 11.66 C ATOM 0 H THR A 14 0.340 -11.927 -0.124 1.00 9.39 H new ATOM 0 HA THR A 14 2.314 -10.011 0.501 1.00 9.63 H new ATOM 0 HB THR A 14 2.901 -12.491 -1.058 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.415 -13.328 1.082 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.127 -12.203 -0.072 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.656 -10.801 -1.061 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.579 -10.704 0.714 1.00 11.66 H new ATOM 237 N LEU A 15 2.936 -8.925 -1.696 1.00 8.29 N ATOM 238 CA LEU A 15 3.107 -8.299 -2.985 1.00 9.03 C ATOM 239 C LEU A 15 4.623 -8.257 -3.424 1.00 8.59 C ATOM 240 O LEU A 15 5.497 -8.179 -2.551 1.00 7.79 O ATOM 241 CB LEU A 15 2.676 -6.784 -2.860 1.00 11.08 C ATOM 242 CG LEU A 15 1.232 -6.600 -2.319 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.846 -5.109 -2.362 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.064 -7.303 -3.121 1.00 15.27 C ATOM 0 H LEU A 15 3.405 -8.456 -0.921 1.00 8.29 H new ATOM 0 HA LEU A 15 2.518 -8.870 -3.703 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.373 -6.268 -2.199 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.754 -6.309 -3.838 1.00 11.08 H new ATOM 0 HG LEU A 15 1.298 -7.053 -1.330 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.168 -4.985 -1.982 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.538 -4.536 -1.745 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.894 -4.750 -3.390 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.889 -7.093 -2.635 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.043 -6.921 -4.142 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.232 -8.380 -3.140 1.00 15.27 H new ATOM 256 N GLU A 16 4.935 -8.440 -4.767 1.00 11.04 N ATOM 257 CA GLU A 16 6.283 -8.276 -5.324 1.00 11.50 C ATOM 258 C GLU A 16 6.416 -7.011 -6.114 1.00 10.13 C ATOM 259 O GLU A 16 5.804 -6.777 -7.153 1.00 9.83 O ATOM 260 CB GLU A 16 6.613 -9.461 -6.173 1.00 17.22 C ATOM 261 CG GLU A 16 7.999 -9.595 -6.844 1.00 23.33 C ATOM 262 CD GLU A 16 7.899 -10.693 -7.895 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.052 -11.915 -7.596 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.676 -10.343 -9.124 1.00 28.90 O ATOM 0 H GLU A 16 4.239 -8.704 -5.465 1.00 11.04 H new ATOM 0 HA GLU A 16 6.988 -8.207 -4.495 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.470 -10.347 -5.555 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.868 -9.503 -6.967 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.295 -8.652 -7.303 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.760 -9.842 -6.104 1.00 23.33 H new ATOM 271 N VAL A 17 7.292 -6.145 -5.592 1.00 8.99 N ATOM 272 CA VAL A 17 7.452 -4.750 -5.963 1.00 8.85 C ATOM 273 C VAL A 17 8.931 -4.410 -6.121 1.00 8.04 C ATOM 274 O VAL A 17 9.778 -5.190 -5.692 1.00 8.99 O ATOM 275 CB VAL A 17 6.881 -3.852 -4.796 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.344 -3.940 -4.857 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.312 -4.252 -3.411 1.00 10.54 C ATOM 0 H VAL A 17 7.942 -6.424 -4.857 1.00 8.99 H new ATOM 0 HA VAL A 17 6.928 -4.572 -6.902 1.00 8.85 H new ATOM 0 HB VAL A 17 7.275 -2.848 -4.956 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.913 -3.330 -4.063 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.997 -3.575 -5.824 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.033 -4.977 -4.727 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.867 -3.575 -2.682 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.983 -5.271 -3.208 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.398 -4.200 -3.339 1.00 10.54 H new ATOM 287 N GLU A 18 9.303 -3.244 -6.659 1.00 7.29 N ATOM 288 CA GLU A 18 10.686 -2.799 -6.675 1.00 7.08 C ATOM 289 C GLU A 18 10.729 -1.633 -5.790 1.00 6.45 C ATOM 290 O GLU A 18 9.670 -1.062 -5.500 1.00 5.28 O ATOM 291 CB GLU A 18 11.152 -2.382 -8.092 1.00 10.28 C ATOM 292 CG GLU A 18 11.442 -3.489 -9.089 1.00 12.65 C ATOM 293 CD GLU A 18 12.529 -4.441 -8.766 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.669 -3.983 -8.418 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.363 -5.670 -8.800 1.00 14.33 O ATOM 0 H GLU A 18 8.651 -2.590 -7.092 1.00 7.29 H new ATOM 0 HA GLU A 18 11.346 -3.606 -6.357 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.387 -1.735 -8.521 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.055 -1.780 -7.986 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.525 -4.062 -9.229 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.677 -3.024 -10.047 1.00 12.65 H new ATOM 302 N PRO A 19 11.866 -1.131 -5.262 1.00 7.24 N ATOM 303 CA PRO A 19 11.998 0.138 -4.519 1.00 7.07 C ATOM 304 C PRO A 19 11.444 1.407 -5.124 1.00 6.65 C ATOM 305 O PRO A 19 11.060 2.298 -4.415 1.00 6.37 O ATOM 306 CB PRO A 19 13.476 0.214 -4.350 1.00 7.61 C ATOM 307 CG PRO A 19 13.960 -1.222 -4.299 1.00 8.16 C ATOM 308 CD PRO A 19 13.103 -1.933 -5.333 1.00 7.49 C ATOM 0 HA PRO A 19 11.386 0.102 -3.618 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.937 0.753 -5.178 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.738 0.748 -3.437 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.020 -1.295 -4.540 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.829 -1.653 -3.306 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.552 -1.914 -6.326 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.933 -2.979 -5.080 1.00 7.49 H new ATOM 316 N SER A 20 11.544 1.547 -6.449 1.00 6.80 N ATOM 317 CA SER A 20 11.089 2.731 -7.153 1.00 6.28 C ATOM 318 C SER A 20 9.640 2.791 -7.400 1.00 8.45 C ATOM 319 O SER A 20 9.127 3.832 -7.884 1.00 7.26 O ATOM 320 CB SER A 20 11.803 2.900 -8.531 1.00 8.57 C ATOM 321 OG SER A 20 12.103 1.679 -9.147 1.00 11.13 O ATOM 0 H SER A 20 11.946 0.835 -7.059 1.00 6.80 H new ATOM 0 HA SER A 20 11.348 3.539 -6.469 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.167 3.488 -9.193 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.724 3.465 -8.389 1.00 8.57 H new ATOM 0 HG SER A 20 12.546 1.846 -10.005 1.00 11.13 H new ATOM 327 N ASP A 21 8.925 1.712 -7.086 1.00 7.50 N ATOM 328 CA ASP A 21 7.512 1.653 -7.357 1.00 7.70 C ATOM 329 C ASP A 21 6.742 2.633 -6.365 1.00 7.08 C ATOM 330 O ASP A 21 7.094 2.722 -5.180 1.00 8.11 O ATOM 331 CB ASP A 21 6.969 0.236 -7.115 1.00 11.00 C ATOM 332 CG ASP A 21 7.281 -0.723 -8.195 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.663 -0.357 -9.336 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.097 -1.943 -7.906 1.00 18.03 O ATOM 0 H ASP A 21 9.310 0.876 -6.646 1.00 7.50 H new ATOM 0 HA ASP A 21 7.357 1.939 -8.397 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.378 -0.143 -6.178 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.887 0.289 -6.992 1.00 11.00 H new ATOM 339 N THR A 22 5.714 3.358 -6.811 1.00 5.37 N ATOM 340 CA THR A 22 5.028 4.301 -6.012 1.00 6.01 C ATOM 341 C THR A 22 3.836 3.625 -5.343 1.00 8.01 C ATOM 342 O THR A 22 3.459 2.505 -5.612 1.00 8.11 O ATOM 343 CB THR A 22 4.580 5.542 -6.767 1.00 8.92 C ATOM 344 OG1 THR A 22 3.842 5.362 -7.920 1.00 10.22 O ATOM 345 CG2 THR A 22 5.856 6.295 -7.151 1.00 9.65 C ATOM 0 H THR A 22 5.349 3.284 -7.761 1.00 5.37 H new ATOM 0 HA THR A 22 5.738 4.654 -5.264 1.00 6.01 H new ATOM 0 HB THR A 22 3.900 6.063 -6.092 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.994 4.459 -8.268 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.593 7.200 -7.699 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.406 6.563 -6.249 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.479 5.659 -7.779 1.00 9.65 H new ATOM 353 N ILE A 23 3.202 4.386 -4.430 1.00 8.32 N ATOM 354 CA ILE A 23 2.078 3.915 -3.674 1.00 9.92 C ATOM 355 C ILE A 23 0.844 3.800 -4.570 1.00 10.01 C ATOM 356 O ILE A 23 0.038 2.861 -4.343 1.00 8.71 O ATOM 357 CB ILE A 23 1.892 4.879 -2.506 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.136 4.862 -1.560 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.634 4.621 -1.670 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.249 3.567 -0.648 1.00 12.30 C ATOM 0 H ILE A 23 3.474 5.345 -4.212 1.00 8.32 H new ATOM 0 HA ILE A 23 2.242 2.912 -3.280 1.00 9.92 H new ATOM 0 HB ILE A 23 1.775 5.858 -2.971 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.039 4.945 -2.165 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.101 5.742 -0.918 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.579 5.350 -0.862 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.249 4.713 -2.303 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.676 3.616 -1.250 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.140 3.638 -0.024 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.366 3.491 -0.013 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.319 2.682 -1.280 1.00 12.30 H new ATOM 372 N GLU A 24 0.840 4.545 -5.690 1.00 9.54 N ATOM 373 CA GLU A 24 -0.046 4.315 -6.790 1.00 11.81 C ATOM 374 C GLU A 24 0.096 2.934 -7.342 1.00 11.14 C ATOM 375 O GLU A 24 -0.905 2.259 -7.611 1.00 10.62 O ATOM 376 CB GLU A 24 0.287 5.386 -7.810 1.00 19.24 C ATOM 377 CG GLU A 24 -0.423 5.234 -9.214 1.00 27.76 C ATOM 378 CD GLU A 24 -0.252 6.483 -10.083 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.376 7.449 -9.619 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.727 6.522 -11.224 1.00 36.51 O ATOM 0 H GLU A 24 1.473 5.332 -5.835 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.090 4.379 -6.484 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.021 6.357 -7.391 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.366 5.391 -7.967 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.012 4.370 -9.736 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.485 5.040 -9.064 1.00 27.76 H new ATOM 387 N ASN A 25 1.356 2.436 -7.545 1.00 9.43 N ATOM 388 CA ASN A 25 1.578 1.132 -7.995 1.00 10.96 C ATOM 389 C ASN A 25 1.187 0.042 -7.033 1.00 9.68 C ATOM 390 O ASN A 25 0.561 -0.964 -7.415 1.00 9.33 O ATOM 391 CB ASN A 25 3.069 0.882 -8.409 1.00 16.78 C ATOM 392 CG ASN A 25 3.489 1.863 -9.493 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.376 2.675 -9.282 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.892 1.725 -10.731 1.00 24.70 N ATOM 0 H ASN A 25 2.208 2.973 -7.385 1.00 9.43 H new ATOM 0 HA ASN A 25 0.917 1.070 -8.860 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.718 0.991 -7.540 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.187 -0.140 -8.769 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.189 2.314 -11.509 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.154 1.034 -10.867 1.00 24.70 H new ATOM 401 N VAL A 26 1.479 0.244 -5.739 1.00 6.52 N ATOM 402 CA VAL A 26 1.003 -0.680 -4.674 1.00 5.53 C ATOM 403 C VAL A 26 -0.513 -0.829 -4.673 1.00 4.42 C ATOM 404 O VAL A 26 -1.028 -1.966 -4.525 1.00 3.40 O ATOM 405 CB VAL A 26 1.495 -0.191 -3.309 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.088 -1.240 -2.271 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.061 -0.038 -3.294 1.00 8.12 C ATOM 0 H VAL A 26 2.036 1.027 -5.398 1.00 6.52 H new ATOM 0 HA VAL A 26 1.418 -1.667 -4.881 1.00 5.53 H new ATOM 0 HB VAL A 26 1.057 0.783 -3.090 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.423 -0.924 -1.283 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.003 -1.348 -2.269 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.547 -2.196 -2.521 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.383 0.311 -2.313 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.523 -1.002 -3.506 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.363 0.684 -4.053 1.00 8.12 H new ATOM 417 N LYS A 27 -1.229 0.307 -4.823 1.00 2.64 N ATOM 418 CA LYS A 27 -2.669 0.326 -4.888 1.00 4.14 C ATOM 419 C LYS A 27 -3.183 -0.378 -6.128 1.00 5.58 C ATOM 420 O LYS A 27 -4.095 -1.205 -6.015 1.00 4.11 O ATOM 421 CB LYS A 27 -3.239 1.754 -4.781 1.00 3.97 C ATOM 422 CG LYS A 27 -3.067 2.432 -3.428 1.00 7.45 C ATOM 423 CD LYS A 27 -3.247 3.969 -3.246 1.00 9.02 C ATOM 424 CE LYS A 27 -3.241 4.394 -1.723 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.741 5.784 -1.613 1.00 15.47 N ATOM 0 H LYS A 27 -0.802 1.230 -4.901 1.00 2.64 H new ATOM 0 HA LYS A 27 -3.027 -0.228 -4.020 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.763 2.374 -5.541 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.302 1.720 -5.018 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.766 1.950 -2.744 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -2.063 2.190 -3.080 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.447 4.492 -3.771 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.186 4.280 -3.705 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.869 3.720 -1.141 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.233 4.322 -1.315 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.226 6.280 -0.858 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.593 6.279 -2.516 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.756 5.771 -1.388 1.00 15.47 H new ATOM 439 N ALA A 28 -2.609 -0.212 -7.329 1.00 6.61 N ATOM 440 CA ALA A 28 -2.860 -0.959 -8.566 1.00 7.74 C ATOM 441 C ALA A 28 -2.660 -2.432 -8.439 1.00 9.17 C ATOM 442 O ALA A 28 -3.425 -3.224 -8.938 1.00 11.45 O ATOM 443 CB ALA A 28 -1.958 -0.436 -9.653 1.00 7.68 C ATOM 0 H ALA A 28 -1.900 0.507 -7.469 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.912 -0.807 -8.807 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.141 -0.988 -10.575 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.162 0.622 -9.817 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.917 -0.563 -9.355 1.00 7.68 H new ATOM 449 N LYS A 29 -1.623 -2.867 -7.652 1.00 8.96 N ATOM 450 CA LYS A 29 -1.258 -4.188 -7.327 1.00 7.90 C ATOM 451 C LYS A 29 -2.303 -4.930 -6.459 1.00 6.92 C ATOM 452 O LYS A 29 -2.790 -6.042 -6.726 1.00 6.87 O ATOM 453 CB LYS A 29 0.259 -4.237 -6.838 1.00 10.28 C ATOM 454 CG LYS A 29 0.824 -5.679 -6.816 1.00 14.94 C ATOM 455 CD LYS A 29 2.343 -5.753 -7.102 1.00 19.69 C ATOM 456 CE LYS A 29 2.730 -5.765 -8.588 1.00 22.63 C ATOM 457 NZ LYS A 29 4.138 -5.307 -8.761 1.00 24.98 N ATOM 0 H LYS A 29 -0.994 -2.195 -7.213 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.282 -4.796 -8.232 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.871 -3.620 -7.496 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.330 -3.806 -5.839 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.624 -6.124 -5.841 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.294 -6.279 -7.555 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.828 -4.902 -6.624 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.741 -6.652 -6.632 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.616 -6.771 -8.992 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.058 -5.117 -9.151 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.436 -5.464 -9.745 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.203 -4.294 -8.537 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.759 -5.844 -8.122 1.00 24.98 H new ATOM 471 N ILE A 30 -2.702 -4.154 -5.439 1.00 4.57 N ATOM 472 CA ILE A 30 -3.848 -4.494 -4.577 1.00 5.58 C ATOM 473 C ILE A 30 -5.120 -4.610 -5.451 1.00 7.26 C ATOM 474 O ILE A 30 -5.935 -5.518 -5.223 1.00 9.46 O ATOM 475 CB ILE A 30 -3.991 -3.501 -3.432 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.873 -3.761 -2.381 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.370 -3.508 -2.768 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.516 -2.542 -1.483 1.00 2.00 C ATOM 0 H ILE A 30 -2.243 -3.278 -5.188 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.683 -5.461 -4.101 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.884 -2.506 -3.863 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -3.183 -4.586 -1.740 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.973 -4.084 -2.903 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.390 -2.774 -1.963 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.131 -3.257 -3.507 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.573 -4.498 -2.361 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.728 -2.823 -0.784 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.170 -1.719 -2.108 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.399 -2.229 -0.927 1.00 2.00 H new ATOM 490 N GLN A 31 -5.311 -3.705 -6.486 1.00 7.06 N ATOM 491 CA GLN A 31 -6.495 -3.868 -7.312 1.00 8.67 C ATOM 492 C GLN A 31 -6.496 -5.236 -8.079 1.00 10.90 C ATOM 493 O GLN A 31 -7.536 -5.899 -8.043 1.00 9.63 O ATOM 494 CB GLN A 31 -6.633 -2.730 -8.367 1.00 9.12 C ATOM 495 CG GLN A 31 -7.942 -2.705 -9.079 1.00 10.76 C ATOM 496 CD GLN A 31 -8.224 -1.417 -9.851 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.321 -0.721 -10.291 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.490 -0.997 -9.937 1.00 14.76 N ATOM 0 H GLN A 31 -4.695 -2.928 -6.726 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.336 -3.834 -6.619 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.485 -1.771 -7.870 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.835 -2.834 -9.102 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.979 -3.544 -9.774 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.739 -2.858 -8.351 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.245 -1.576 -9.571 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.701 -0.097 -10.369 1.00 14.76 H new ATOM 507 N ASP A 32 -5.389 -5.642 -8.742 1.00 10.93 N ATOM 508 CA ASP A 32 -5.164 -6.909 -9.368 1.00 14.01 C ATOM 509 C ASP A 32 -5.284 -8.112 -8.464 1.00 14.04 C ATOM 510 O ASP A 32 -5.856 -9.121 -8.865 1.00 13.39 O ATOM 511 CB ASP A 32 -3.764 -7.080 -9.981 1.00 18.01 C ATOM 512 CG ASP A 32 -3.567 -6.126 -11.130 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.468 -6.169 -12.025 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.565 -5.393 -11.233 1.00 25.17 O ATOM 0 H ASP A 32 -4.584 -5.024 -8.845 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.955 -6.882 -10.117 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.004 -6.903 -9.220 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.636 -8.106 -10.327 1.00 18.01 H new ATOM 519 N LYS A 33 -4.725 -8.030 -7.239 1.00 14.22 N ATOM 520 CA LYS A 33 -4.878 -9.054 -6.268 1.00 14.00 C ATOM 521 C LYS A 33 -6.285 -9.149 -5.620 1.00 12.37 C ATOM 522 O LYS A 33 -6.898 -10.175 -5.696 1.00 12.17 O ATOM 523 CB LYS A 33 -3.873 -8.682 -5.069 1.00 18.62 C ATOM 524 CG LYS A 33 -3.710 -9.749 -4.050 1.00 24.00 C ATOM 525 CD LYS A 33 -2.520 -10.692 -4.359 1.00 27.61 C ATOM 526 CE LYS A 33 -2.861 -11.765 -5.387 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.935 -12.882 -5.251 1.00 30.06 N ATOM 0 H LYS A 33 -4.161 -7.240 -6.927 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.693 -10.000 -6.776 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.896 -8.447 -5.491 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.233 -7.779 -4.577 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.562 -9.292 -3.072 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.627 -10.335 -3.993 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.680 -10.101 -4.724 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.194 -11.172 -3.436 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.885 -12.109 -5.243 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.802 -11.351 -6.394 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.168 -13.614 -5.952 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.963 -12.548 -5.409 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.012 -13.283 -4.294 1.00 30.06 H new ATOM 541 N GLU A 34 -6.817 -8.080 -5.031 1.00 10.11 N ATOM 542 CA GLU A 34 -8.000 -8.139 -4.167 1.00 10.07 C ATOM 543 C GLU A 34 -9.233 -7.469 -4.723 1.00 9.32 C ATOM 544 O GLU A 34 -10.291 -7.610 -4.111 1.00 11.61 O ATOM 545 CB GLU A 34 -7.668 -7.354 -2.827 1.00 14.77 C ATOM 546 CG GLU A 34 -6.841 -8.234 -1.788 1.00 18.75 C ATOM 547 CD GLU A 34 -7.569 -9.484 -1.225 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.788 -9.478 -0.918 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.871 -10.530 -1.216 1.00 25.19 O ATOM 0 H GLU A 34 -6.438 -7.139 -5.139 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.216 -9.200 -4.043 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.100 -6.455 -3.068 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.598 -7.028 -2.362 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.920 -8.561 -2.271 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.553 -7.598 -0.951 1.00 18.75 H new ATOM 556 N GLY A 35 -9.164 -6.787 -5.859 1.00 7.22 N ATOM 557 CA GLY A 35 -10.283 -6.327 -6.636 1.00 6.29 C ATOM 558 C GLY A 35 -10.684 -4.939 -6.165 1.00 6.93 C ATOM 559 O GLY A 35 -11.569 -4.285 -6.695 1.00 7.41 O ATOM 0 H GLY A 35 -8.270 -6.531 -6.277 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.021 -6.303 -7.694 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.121 -7.016 -6.531 1.00 6.29 H new ATOM 563 N ILE A 36 -9.996 -4.374 -5.186 1.00 5.86 N ATOM 564 CA ILE A 36 -10.226 -3.067 -4.538 1.00 6.07 C ATOM 565 C ILE A 36 -9.619 -1.908 -5.370 1.00 6.36 C ATOM 566 O ILE A 36 -8.421 -1.796 -5.594 1.00 6.18 O ATOM 567 CB ILE A 36 -9.458 -2.972 -3.200 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.718 -4.201 -2.351 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.737 -1.681 -2.375 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.886 -4.215 -1.080 1.00 9.49 C ATOM 0 H ILE A 36 -9.190 -4.849 -4.780 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.307 -2.988 -4.424 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.405 -2.919 -3.478 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.775 -4.242 -2.090 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.499 -5.095 -2.935 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.154 -1.705 -1.454 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.454 -0.807 -2.961 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.798 -1.627 -2.131 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.110 -5.116 -0.508 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.827 -4.203 -1.338 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.123 -3.336 -0.480 1.00 9.49 H new ATOM 582 N PRO A 37 -10.404 -0.963 -5.816 1.00 8.65 N ATOM 583 CA PRO A 37 -9.952 0.061 -6.693 1.00 9.18 C ATOM 584 C PRO A 37 -9.122 1.064 -5.903 1.00 9.85 C ATOM 585 O PRO A 37 -9.416 1.255 -4.694 1.00 8.51 O ATOM 586 CB PRO A 37 -11.234 0.683 -7.331 1.00 11.42 C ATOM 587 CG PRO A 37 -12.362 0.289 -6.394 1.00 9.27 C ATOM 588 CD PRO A 37 -11.857 -0.879 -5.590 1.00 8.33 C ATOM 0 HA PRO A 37 -9.303 -0.307 -7.487 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.149 1.766 -7.414 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.402 0.298 -8.337 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.635 1.120 -5.743 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.256 0.017 -6.955 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.075 -0.741 -4.531 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.349 -1.801 -5.899 1.00 8.33 H new ATOM 596 N PRO A 38 -8.109 1.712 -6.457 1.00 8.71 N ATOM 597 CA PRO A 38 -7.289 2.736 -5.817 1.00 9.08 C ATOM 598 C PRO A 38 -7.955 3.887 -5.090 1.00 9.28 C ATOM 599 O PRO A 38 -7.402 4.352 -4.094 1.00 6.50 O ATOM 600 CB PRO A 38 -6.381 3.275 -6.912 1.00 10.31 C ATOM 601 CG PRO A 38 -6.211 2.013 -7.831 1.00 10.81 C ATOM 602 CD PRO A 38 -7.516 1.256 -7.718 1.00 12.00 C ATOM 0 HA PRO A 38 -6.794 2.232 -4.987 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.833 4.112 -7.444 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.427 3.626 -6.518 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.013 2.302 -8.863 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.371 1.399 -7.505 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.171 1.470 -8.563 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.348 0.179 -7.709 1.00 12.00 H new ATOM 610 N ASP A 39 -9.160 4.381 -5.524 1.00 11.20 N ATOM 611 CA ASP A 39 -9.841 5.571 -4.977 1.00 14.96 C ATOM 612 C ASP A 39 -10.377 5.336 -3.550 1.00 13.99 C ATOM 613 O ASP A 39 -10.664 6.247 -2.720 1.00 13.75 O ATOM 614 CB ASP A 39 -11.087 5.899 -5.850 1.00 24.16 C ATOM 615 CG ASP A 39 -10.639 5.855 -7.262 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.791 6.723 -7.593 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.078 4.982 -8.039 1.00 35.55 O ATOM 0 H ASP A 39 -9.684 3.942 -6.281 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.104 6.374 -4.970 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.884 5.177 -5.674 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.487 6.882 -5.601 1.00 24.16 H new ATOM 622 N GLN A 40 -10.524 4.034 -3.282 1.00 11.60 N ATOM 623 CA GLN A 40 -11.086 3.529 -2.039 1.00 10.76 C ATOM 624 C GLN A 40 -10.020 3.010 -1.078 1.00 8.01 C ATOM 625 O GLN A 40 -10.392 2.434 -0.037 1.00 8.96 O ATOM 626 CB GLN A 40 -12.088 2.374 -2.237 1.00 11.14 C ATOM 627 CG GLN A 40 -13.374 2.818 -3.107 1.00 14.85 C ATOM 628 CD GLN A 40 -14.296 1.603 -3.301 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.967 0.415 -3.161 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.596 1.955 -3.543 1.00 18.16 N ATOM 0 H GLN A 40 -10.251 3.299 -3.934 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.596 4.399 -1.625 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.587 1.543 -2.733 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.419 2.012 -1.263 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.911 3.620 -2.601 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.057 3.207 -4.074 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.846 2.938 -3.655 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.315 1.235 -3.611 1.00 18.16 H new ATOM 639 N GLN A 41 -8.742 3.201 -1.460 1.00 6.52 N ATOM 640 CA GLN A 41 -7.554 2.756 -0.788 1.00 3.87 C ATOM 641 C GLN A 41 -6.792 3.855 -0.103 1.00 4.79 C ATOM 642 O GLN A 41 -6.424 4.871 -0.669 1.00 6.34 O ATOM 643 CB GLN A 41 -6.539 2.052 -1.692 1.00 4.20 C ATOM 644 CG GLN A 41 -7.159 0.693 -2.168 1.00 3.20 C ATOM 645 CD GLN A 41 -6.020 -0.153 -2.869 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.919 -0.278 -2.391 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.271 -0.626 -4.062 1.00 7.13 N ATOM 0 H GLN A 41 -8.521 3.712 -2.315 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.967 2.056 -0.062 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.296 2.679 -2.550 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.609 1.876 -1.152 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.571 0.146 -1.320 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.980 0.872 -2.862 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.201 -0.521 -4.467 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.537 -1.100 -4.588 1.00 7.13 H new ATOM 656 N ARG A 42 -6.447 3.600 1.165 1.00 5.73 N ATOM 657 CA ARG A 42 -5.571 4.365 2.022 1.00 6.97 C ATOM 658 C ARG A 42 -4.494 3.444 2.490 1.00 7.15 C ATOM 659 O ARG A 42 -4.636 2.232 2.324 1.00 7.33 O ATOM 660 CB ARG A 42 -6.288 4.963 3.276 1.00 13.23 C ATOM 661 CG ARG A 42 -7.111 6.231 2.932 1.00 21.27 C ATOM 662 CD ARG A 42 -7.914 6.497 4.187 1.00 26.14 C ATOM 663 NE ARG A 42 -7.056 7.132 5.296 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.522 7.229 6.539 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.625 6.668 6.893 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.774 7.722 7.495 1.00 36.39 N ATOM 0 H ARG A 42 -6.813 2.779 1.647 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.192 5.209 1.445 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.947 4.210 3.708 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.545 5.209 4.034 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.464 7.073 2.686 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.759 6.065 2.071 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.748 7.158 3.951 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -8.341 5.562 4.549 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.123 7.481 5.077 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.166 6.132 6.214 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.958 6.759 7.853 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.825 8.036 7.290 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.140 7.792 8.444 1.00 36.39 H new ATOM 680 N LEU A 43 -3.339 3.919 3.088 1.00 4.65 N ATOM 681 CA LEU A 43 -2.262 2.966 3.378 1.00 3.51 C ATOM 682 C LEU A 43 -1.420 3.585 4.497 1.00 5.56 C ATOM 683 O LEU A 43 -1.131 4.782 4.508 1.00 4.19 O ATOM 684 CB LEU A 43 -1.411 2.680 2.146 1.00 3.74 C ATOM 685 CG LEU A 43 -0.466 1.432 2.078 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.197 0.099 2.035 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.455 1.473 0.850 1.00 6.41 C ATOM 0 H LEU A 43 -3.161 4.888 3.352 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.677 2.005 3.683 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -2.093 2.608 1.299 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.788 3.559 1.980 1.00 3.74 H new ATOM 0 HG LEU A 43 0.105 1.495 3.004 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.471 -0.713 1.989 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.807 -0.010 2.932 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.837 0.064 1.154 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.092 0.589 0.844 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.149 1.492 -0.057 1.00 6.41 H new ATOM 0 HD23 LEU A 43 1.076 2.368 0.891 1.00 6.41 H new ATOM 699 N ILE A 44 -0.923 2.732 5.389 1.00 4.58 N ATOM 700 CA ILE A 44 -0.062 3.080 6.521 1.00 5.55 C ATOM 701 C ILE A 44 1.251 2.195 6.432 1.00 5.46 C ATOM 702 O ILE A 44 1.322 1.021 6.132 1.00 6.04 O ATOM 703 CB ILE A 44 -0.752 2.916 7.901 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.196 3.475 7.988 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.128 3.553 9.029 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.908 2.805 9.150 1.00 13.90 C ATOM 0 H ILE A 44 -1.118 1.732 5.342 1.00 4.58 H new ATOM 0 HA ILE A 44 0.179 4.141 6.450 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.845 1.839 8.040 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.175 4.556 8.130 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.731 3.286 7.057 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.369 3.430 9.991 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.099 3.058 9.056 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.268 4.615 8.826 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.926 3.189 9.223 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.937 1.728 8.986 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.373 3.017 10.076 1.00 13.90 H new ATOM 718 N PHE A 45 2.399 2.867 6.673 1.00 6.75 N ATOM 719 CA PHE A 45 3.705 2.171 6.986 1.00 4.70 C ATOM 720 C PHE A 45 4.116 2.698 8.333 1.00 6.34 C ATOM 721 O PHE A 45 4.301 3.913 8.496 1.00 5.45 O ATOM 722 CB PHE A 45 4.847 2.420 5.982 1.00 5.51 C ATOM 723 CG PHE A 45 6.221 1.797 6.339 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.270 0.385 6.649 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.450 2.438 6.287 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.484 -0.270 6.966 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.656 1.787 6.472 1.00 6.64 C ATOM 728 CZ PHE A 45 8.690 0.376 6.676 1.00 6.84 C ATOM 0 H PHE A 45 2.466 3.885 6.661 1.00 6.75 H new ATOM 0 HA PHE A 45 3.538 1.095 6.945 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.539 2.035 5.010 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.977 3.497 5.872 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.353 -0.186 6.638 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.466 3.500 6.092 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.479 -1.249 7.423 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.577 2.350 6.462 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.616 -0.175 6.609 1.00 6.84 H new ATOM 738 N ALA A 46 4.248 1.824 9.372 1.00 6.53 N ATOM 739 CA ALA A 46 4.876 2.259 10.648 1.00 7.15 C ATOM 740 C ALA A 46 4.378 3.556 11.322 1.00 9.00 C ATOM 741 O ALA A 46 5.174 4.392 11.755 1.00 11.15 O ATOM 742 CB ALA A 46 6.433 2.125 10.578 1.00 8.99 C ATOM 0 H ALA A 46 3.940 0.852 9.353 1.00 6.53 H new ATOM 0 HA ALA A 46 4.487 1.542 11.372 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.869 2.449 11.523 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.701 1.085 10.393 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.816 2.748 9.769 1.00 8.99 H new ATOM 748 N GLY A 47 3.019 3.609 11.417 1.00 9.35 N ATOM 749 CA GLY A 47 2.385 4.832 11.996 1.00 11.68 C ATOM 750 C GLY A 47 2.218 6.038 11.069 1.00 11.14 C ATOM 751 O GLY A 47 1.785 7.145 11.419 1.00 13.93 O ATOM 0 H GLY A 47 2.377 2.873 11.123 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.400 4.556 12.372 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.978 5.146 12.855 1.00 11.68 H new ATOM 755 N LYS A 48 2.607 5.948 9.769 1.00 10.47 N ATOM 756 CA LYS A 48 2.614 7.067 8.828 1.00 8.82 C ATOM 757 C LYS A 48 1.581 6.900 7.750 1.00 7.68 C ATOM 758 O LYS A 48 1.593 5.892 7.030 1.00 6.47 O ATOM 759 CB LYS A 48 4.048 7.198 8.173 1.00 9.74 C ATOM 760 CG LYS A 48 4.205 8.403 7.193 1.00 14.14 C ATOM 761 CD LYS A 48 5.472 8.294 6.274 1.00 16.32 C ATOM 762 CE LYS A 48 6.866 8.531 6.916 1.00 20.04 C ATOM 763 NZ LYS A 48 6.955 9.947 7.129 1.00 23.92 N ATOM 0 H LYS A 48 2.928 5.074 9.352 1.00 10.47 H new ATOM 0 HA LYS A 48 2.370 7.972 9.384 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.789 7.293 8.967 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.273 6.277 7.635 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.315 8.472 6.567 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.261 9.326 7.769 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.475 7.299 5.828 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.355 9.008 5.459 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.963 7.986 7.855 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.664 8.182 6.261 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.900 10.281 6.850 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.234 10.430 6.556 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.796 10.157 8.135 1.00 23.92 H new ATOM 777 N GLN A 49 0.720 7.947 7.524 1.00 8.89 N ATOM 778 CA GLN A 49 -0.086 8.087 6.338 1.00 7.18 C ATOM 779 C GLN A 49 0.791 8.317 5.087 1.00 8.23 C ATOM 780 O GLN A 49 1.689 9.174 5.013 1.00 9.70 O ATOM 781 CB GLN A 49 -1.223 9.070 6.473 1.00 11.67 C ATOM 782 CG GLN A 49 -2.140 8.700 7.585 1.00 15.82 C ATOM 783 CD GLN A 49 -3.211 9.763 7.731 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.361 9.568 7.236 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.920 10.852 8.473 1.00 20.67 N ATOM 0 H GLN A 49 0.591 8.708 8.191 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.593 7.132 6.198 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.822 10.068 6.648 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.782 9.111 5.538 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.599 7.731 7.386 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.580 8.602 8.515 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.982 10.973 8.854 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.638 11.554 8.652 1.00 20.67 H new ATOM 794 N LEU A 50 0.558 7.462 4.021 1.00 6.51 N ATOM 795 CA LEU A 50 1.374 7.436 2.787 1.00 7.41 C ATOM 796 C LEU A 50 0.604 7.998 1.618 1.00 8.27 C ATOM 797 O LEU A 50 -0.612 7.883 1.546 1.00 8.34 O ATOM 798 CB LEU A 50 1.942 5.966 2.424 1.00 7.13 C ATOM 799 CG LEU A 50 2.430 5.183 3.656 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.733 3.822 3.166 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.689 5.773 4.211 1.00 9.11 C ATOM 0 H LEU A 50 -0.203 6.783 4.015 1.00 6.51 H new ATOM 0 HA LEU A 50 2.239 8.068 2.988 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.160 5.394 1.925 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.765 6.066 1.716 1.00 7.13 H new ATOM 0 HG LEU A 50 1.676 5.202 4.443 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.087 3.208 3.994 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.831 3.378 2.744 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.504 3.875 2.398 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.008 5.198 5.080 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.470 5.745 3.451 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.507 6.806 4.507 1.00 9.11 H new ATOM 813 N GLU A 51 1.336 8.710 0.775 1.00 9.43 N ATOM 814 CA GLU A 51 0.757 9.417 -0.375 1.00 11.90 C ATOM 815 C GLU A 51 1.077 8.680 -1.665 1.00 11.49 C ATOM 816 O GLU A 51 2.045 7.909 -1.796 1.00 9.88 O ATOM 817 CB GLU A 51 1.313 10.868 -0.497 1.00 16.56 C ATOM 818 CG GLU A 51 0.986 11.669 0.816 1.00 26.06 C ATOM 819 CD GLU A 51 1.415 13.144 0.784 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.615 13.427 0.946 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.550 13.984 0.695 1.00 32.13 O ATOM 0 H GLU A 51 2.346 8.819 0.862 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.320 9.457 -0.213 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.390 10.843 -0.661 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.871 11.367 -1.359 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.087 11.619 0.999 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.476 11.179 1.657 1.00 26.06 H new ATOM 828 N ASP A 52 0.169 8.847 -2.726 1.00 12.71 N ATOM 829 CA ASP A 52 0.187 8.079 -3.926 1.00 16.56 C ATOM 830 C ASP A 52 1.442 8.176 -4.806 1.00 15.83 C ATOM 831 O ASP A 52 2.004 7.184 -5.264 1.00 17.21 O ATOM 832 CB ASP A 52 -1.062 8.464 -4.777 1.00 21.05 C ATOM 833 CG ASP A 52 -2.376 8.419 -3.948 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.847 7.277 -3.715 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.908 9.514 -3.557 1.00 28.37 O ATOM 0 H ASP A 52 -0.577 9.542 -2.706 1.00 12.71 H new ATOM 0 HA ASP A 52 0.183 7.043 -3.589 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.926 9.466 -5.185 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.146 7.783 -5.624 1.00 21.05 H new ATOM 840 N GLY A 53 1.927 9.395 -5.081 1.00 15.00 N ATOM 841 CA GLY A 53 2.975 9.614 -6.047 1.00 11.77 C ATOM 842 C GLY A 53 4.368 9.471 -5.431 1.00 11.10 C ATOM 843 O GLY A 53 5.367 9.671 -6.140 1.00 11.25 O ATOM 0 H GLY A 53 1.593 10.248 -4.631 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.867 8.902 -6.866 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.870 10.611 -6.475 1.00 11.77 H new ATOM 847 N ARG A 54 4.515 8.963 -4.168 1.00 8.53 N ATOM 848 CA ARG A 54 5.842 8.806 -3.523 1.00 9.05 C ATOM 849 C ARG A 54 6.237 7.360 -3.645 1.00 8.96 C ATOM 850 O ARG A 54 5.370 6.519 -3.765 1.00 11.60 O ATOM 851 CB ARG A 54 5.704 9.026 -2.037 1.00 7.97 C ATOM 852 CG ARG A 54 5.591 10.542 -1.574 1.00 9.62 C ATOM 853 CD ARG A 54 6.671 11.516 -2.179 1.00 12.20 C ATOM 854 NE ARG A 54 6.664 12.802 -1.505 1.00 18.23 N ATOM 855 CZ ARG A 54 7.761 13.510 -1.428 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.960 13.033 -1.672 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.638 14.756 -1.003 1.00 23.38 N ATOM 0 H ARG A 54 3.733 8.660 -3.588 1.00 8.53 H new ATOM 0 HA ARG A 54 6.548 9.499 -3.981 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.820 8.492 -1.690 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.564 8.576 -1.540 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.602 10.913 -1.841 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.662 10.578 -0.487 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.659 11.064 -2.093 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.478 11.660 -3.242 1.00 12.20 H new ATOM 0 HE ARG A 54 5.801 13.154 -1.090 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.075 12.056 -1.940 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.776 13.640 -1.594 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.719 15.121 -0.754 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.462 15.352 -0.924 1.00 23.38 H new ATOM 871 N THR A 55 7.559 7.066 -3.621 1.00 9.05 N ATOM 872 CA THR A 55 8.122 5.693 -3.850 1.00 9.03 C ATOM 873 C THR A 55 8.199 4.979 -2.523 1.00 8.15 C ATOM 874 O THR A 55 8.286 5.583 -1.435 1.00 5.91 O ATOM 875 CB THR A 55 9.486 5.541 -4.543 1.00 11.15 C ATOM 876 OG1 THR A 55 10.623 6.086 -3.897 1.00 11.95 O ATOM 877 CG2 THR A 55 9.322 6.385 -5.840 1.00 11.71 C ATOM 0 H THR A 55 8.276 7.769 -3.443 1.00 9.05 H new ATOM 0 HA THR A 55 7.423 5.268 -4.571 1.00 9.03 H new ATOM 0 HB THR A 55 9.684 4.472 -4.619 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.356 5.435 -3.920 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.245 6.347 -6.418 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.504 5.981 -6.436 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.102 7.419 -5.576 1.00 11.71 H new ATOM 885 N LEU A 56 8.370 3.643 -2.545 1.00 6.91 N ATOM 886 CA LEU A 56 8.764 2.785 -1.424 1.00 8.29 C ATOM 887 C LEU A 56 10.180 3.202 -0.796 1.00 8.05 C ATOM 888 O LEU A 56 10.347 3.234 0.431 1.00 10.17 O ATOM 889 CB LEU A 56 8.728 1.275 -1.821 1.00 6.60 C ATOM 890 CG LEU A 56 7.333 0.736 -2.161 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.398 -0.783 -2.536 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.319 0.868 -1.062 1.00 8.64 C ATOM 0 H LEU A 56 8.227 3.107 -3.401 1.00 6.91 H new ATOM 0 HA LEU A 56 8.024 2.937 -0.638 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.381 1.123 -2.681 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.140 0.687 -1.000 1.00 6.60 H new ATOM 0 HG LEU A 56 7.011 1.357 -2.997 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.397 -1.142 -2.773 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.046 -0.917 -3.402 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.797 -1.349 -1.694 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.365 0.460 -1.396 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.661 0.320 -0.184 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.194 1.920 -0.807 1.00 8.64 H new ATOM 904 N SER A 57 11.106 3.564 -1.648 1.00 8.92 N ATOM 905 CA SER A 57 12.442 4.025 -1.282 1.00 9.00 C ATOM 906 C SER A 57 12.512 5.358 -0.548 1.00 9.44 C ATOM 907 O SER A 57 13.286 5.532 0.407 1.00 10.91 O ATOM 908 CB SER A 57 13.418 3.902 -2.534 1.00 10.32 C ATOM 909 OG SER A 57 12.969 4.657 -3.689 1.00 13.59 O ATOM 0 H SER A 57 10.954 3.549 -2.657 1.00 8.92 H new ATOM 0 HA SER A 57 12.801 3.350 -0.505 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.411 4.247 -2.247 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.513 2.852 -2.810 1.00 10.32 H new ATOM 0 HG SER A 57 13.608 4.543 -4.423 1.00 13.59 H new ATOM 915 N ASP A 58 11.586 6.246 -0.973 1.00 9.11 N ATOM 916 CA ASP A 58 11.352 7.506 -0.279 1.00 7.91 C ATOM 917 C ASP A 58 11.008 7.286 1.219 1.00 9.12 C ATOM 918 O ASP A 58 11.654 7.821 2.101 1.00 8.61 O ATOM 919 CB ASP A 58 10.266 8.269 -1.085 1.00 8.41 C ATOM 920 CG ASP A 58 10.151 9.810 -0.895 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.111 10.267 0.267 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.104 10.579 -1.879 1.00 10.05 O ATOM 0 H ASP A 58 10.996 6.103 -1.793 1.00 9.11 H new ATOM 0 HA ASP A 58 12.254 8.117 -0.243 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.442 8.077 -2.143 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.299 7.831 -0.838 1.00 8.41 H new ATOM 927 N TYR A 59 9.952 6.422 1.488 1.00 7.97 N ATOM 928 CA TYR A 59 9.463 6.246 2.826 1.00 8.45 C ATOM 929 C TYR A 59 10.185 5.094 3.561 1.00 10.98 C ATOM 930 O TYR A 59 9.779 4.660 4.624 1.00 12.95 O ATOM 931 CB TYR A 59 7.987 5.665 2.743 1.00 7.94 C ATOM 932 CG TYR A 59 7.026 6.705 2.276 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.953 7.776 3.067 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.173 6.544 1.192 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.009 8.767 2.825 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.165 7.507 0.965 1.00 6.52 C ATOM 937 CZ TYR A 59 5.113 8.642 1.724 1.00 6.76 C ATOM 938 OH TYR A 59 4.116 9.536 1.470 1.00 7.63 O ATOM 0 H TYR A 59 9.466 5.871 0.780 1.00 7.97 H new ATOM 0 HA TYR A 59 9.581 7.209 3.322 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.966 4.814 2.062 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.682 5.297 3.723 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.632 7.874 3.901 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.279 5.695 0.533 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.955 9.631 3.471 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.432 7.346 0.188 1.00 6.52 H new ATOM 0 HH TYR A 59 4.384 10.424 1.788 1.00 7.63 H new ATOM 948 N ASN A 60 11.280 4.559 3.056 1.00 12.38 N ATOM 949 CA ASN A 60 12.145 3.458 3.565 1.00 13.94 C ATOM 950 C ASN A 60 11.398 2.176 3.815 1.00 14.16 C ATOM 951 O ASN A 60 11.623 1.557 4.871 1.00 14.26 O ATOM 952 CB ASN A 60 13.177 3.948 4.667 1.00 19.23 C ATOM 953 CG ASN A 60 14.170 4.967 4.078 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.699 4.687 2.880 1.00 25.45 O flip ATOM 955 ND2 ASN A 60 14.439 5.998 4.700 1.00 24.09 N flip ATOM 0 H ASN A 60 11.647 4.913 2.173 1.00 12.38 H new ATOM 0 HA ASN A 60 12.810 3.153 2.757 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.638 4.400 5.500 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.722 3.093 5.066 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.012 6.170 5.610 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.088 6.678 4.304 1.00 24.09 H new ATOM 962 N ILE A 61 10.667 1.785 2.826 1.00 11.08 N ATOM 963 CA ILE A 61 9.900 0.559 2.911 1.00 11.78 C ATOM 964 C ILE A 61 10.780 -0.362 2.133 1.00 13.74 C ATOM 965 O ILE A 61 11.088 -0.076 0.993 1.00 14.60 O ATOM 966 CB ILE A 61 8.519 0.741 2.180 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.664 1.743 2.945 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.828 -0.673 2.172 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.490 2.395 2.178 1.00 11.42 C ATOM 0 H ILE A 61 10.575 2.287 1.943 1.00 11.08 H new ATOM 0 HA ILE A 61 9.667 0.225 3.922 1.00 11.78 H new ATOM 0 HB ILE A 61 8.648 1.117 1.165 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.258 1.241 3.823 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.316 2.538 3.306 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.861 -0.603 1.674 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.460 -1.384 1.639 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.684 -1.013 3.197 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.964 3.086 2.837 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.876 2.938 1.316 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.801 1.621 1.840 1.00 11.42 H new ATOM 981 N GLN A 62 11.250 -1.456 2.712 1.00 13.97 N ATOM 982 CA GLN A 62 12.285 -2.261 2.058 1.00 15.52 C ATOM 983 C GLN A 62 11.831 -3.675 2.103 1.00 13.94 C ATOM 984 O GLN A 62 10.710 -3.994 2.517 1.00 12.15 O ATOM 985 CB GLN A 62 13.661 -2.105 2.793 1.00 19.53 C ATOM 986 CG GLN A 62 13.783 -2.660 4.219 1.00 26.38 C ATOM 987 CD GLN A 62 15.063 -2.140 4.829 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.183 -0.946 5.049 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.036 -3.040 5.220 1.00 32.71 N ATOM 0 H GLN A 62 10.941 -1.808 3.618 1.00 13.97 H new ATOM 0 HA GLN A 62 12.431 -1.932 1.029 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.423 -2.587 2.181 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.903 -1.043 2.826 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.926 -2.354 4.819 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.787 -3.750 4.202 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.918 -4.035 5.027 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.872 -2.710 5.701 1.00 32.71 H new ATOM 998 N LYS A 63 12.666 -4.643 1.602 1.00 11.73 N ATOM 999 CA LYS A 63 12.228 -6.062 1.509 1.00 11.97 C ATOM 1000 C LYS A 63 11.697 -6.705 2.800 1.00 10.41 C ATOM 1001 O LYS A 63 12.249 -6.502 3.889 1.00 9.59 O ATOM 1002 CB LYS A 63 13.281 -7.043 0.823 1.00 13.73 C ATOM 1003 CG LYS A 63 14.470 -7.423 1.727 1.00 16.98 C ATOM 1004 CD LYS A 63 15.601 -8.191 1.101 1.00 20.19 C ATOM 1005 CE LYS A 63 15.238 -9.704 0.790 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.414 -10.447 0.399 1.00 25.97 N ATOM 0 H LYS A 63 13.614 -4.467 1.269 1.00 11.73 H new ATOM 0 HA LYS A 63 11.371 -5.949 0.845 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.766 -7.954 0.516 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.663 -6.572 -0.083 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.879 -6.505 2.148 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.085 -8.011 2.560 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.897 -7.698 0.175 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.463 -8.161 1.767 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.789 -10.163 1.671 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.494 -9.747 -0.006 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.151 -11.434 0.201 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.826 -10.020 -0.455 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.112 -10.423 1.170 1.00 25.97 H new ATOM 1020 N GLU A 64 10.557 -7.385 2.730 1.00 10.04 N ATOM 1021 CA GLU A 64 9.990 -7.976 3.896 1.00 10.94 C ATOM 1022 C GLU A 64 9.501 -7.139 5.077 1.00 9.74 C ATOM 1023 O GLU A 64 9.618 -7.611 6.202 1.00 9.42 O ATOM 1024 CB GLU A 64 10.750 -9.208 4.310 1.00 18.31 C ATOM 1025 CG GLU A 64 11.151 -10.173 3.160 1.00 24.16 C ATOM 1026 CD GLU A 64 11.940 -11.380 3.676 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.177 -11.444 4.897 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.304 -12.224 2.782 1.00 32.61 O ATOM 0 H GLU A 64 10.023 -7.530 1.873 1.00 10.04 H new ATOM 0 HA GLU A 64 9.002 -8.221 3.507 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.656 -8.896 4.829 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.145 -9.761 5.029 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.254 -10.518 2.647 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.751 -9.634 2.426 1.00 24.16 H new ATOM 1035 N SER A 65 8.907 -5.946 4.700 1.00 6.85 N ATOM 1036 CA SER A 65 8.365 -4.988 5.613 1.00 6.90 C ATOM 1037 C SER A 65 6.875 -5.138 5.510 1.00 4.72 C ATOM 1038 O SER A 65 6.353 -5.737 4.604 1.00 3.91 O ATOM 1039 CB SER A 65 8.689 -3.552 5.138 1.00 7.28 C ATOM 1040 OG SER A 65 10.049 -3.359 5.061 1.00 10.56 O ATOM 0 H SER A 65 8.814 -5.665 3.724 1.00 6.85 H new ATOM 0 HA SER A 65 8.764 -5.145 6.615 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.236 -3.376 4.162 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.253 -2.829 5.827 1.00 7.28 H new ATOM 0 HG SER A 65 10.376 -3.680 4.195 1.00 10.56 H new ATOM 1046 N THR A 66 6.104 -4.704 6.517 1.00 4.48 N ATOM 1047 CA THR A 66 4.628 -4.845 6.546 1.00 3.80 C ATOM 1048 C THR A 66 3.983 -3.477 6.460 1.00 4.60 C ATOM 1049 O THR A 66 4.362 -2.562 7.160 1.00 5.33 O ATOM 1050 CB THR A 66 4.161 -5.460 7.868 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.717 -6.808 7.937 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.634 -5.638 8.010 1.00 3.40 C ATOM 0 H THR A 66 6.483 -4.241 7.343 1.00 4.48 H new ATOM 0 HA THR A 66 4.346 -5.481 5.707 1.00 3.80 H new ATOM 0 HB THR A 66 4.488 -4.773 8.649 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.439 -7.234 8.775 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.408 -6.081 8.980 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.146 -4.667 7.932 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.269 -6.293 7.219 1.00 3.40 H new ATOM 1060 N LEU A 67 3.053 -3.403 5.535 1.00 4.17 N ATOM 1061 CA LEU A 67 2.266 -2.250 5.208 1.00 3.85 C ATOM 1062 C LEU A 67 0.770 -2.489 5.641 1.00 3.80 C ATOM 1063 O LEU A 67 0.327 -3.634 5.508 1.00 5.54 O ATOM 1064 CB LEU A 67 2.332 -1.932 3.701 1.00 7.18 C ATOM 1065 CG LEU A 67 3.253 -0.790 3.277 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.704 -1.065 3.743 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.159 -0.756 1.742 1.00 11.66 C ATOM 0 H LEU A 67 2.815 -4.207 4.954 1.00 4.17 H new ATOM 0 HA LEU A 67 2.674 -1.396 5.749 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.647 -2.834 3.177 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.324 -1.700 3.358 1.00 7.18 H new ATOM 0 HG LEU A 67 2.965 0.164 3.720 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.348 -0.242 3.433 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.727 -1.154 4.829 1.00 8.12 H new ATOM 0 HD13 LEU A 67 5.060 -1.993 3.295 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.795 0.041 1.356 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.489 -1.712 1.336 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.126 -0.573 1.445 1.00 11.66 H new ATOM 1079 N HIS A 68 0.016 -1.476 6.090 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.252 -1.740 6.679 1.00 4.17 C ATOM 1081 C HIS A 68 -2.284 -0.975 5.826 1.00 5.32 C ATOM 1082 O HIS A 68 -2.172 0.162 5.388 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.266 -1.140 8.113 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.251 -1.729 9.007 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.243 -2.910 9.630 1.00 13.74 N flip ATOM 1086 CD2 HIS A 68 0.970 -1.200 9.208 1.00 12.79 C flip ATOM 1087 CE1 HIS A 68 0.975 -3.124 10.252 1.00 14.75 C flip ATOM 1088 NE2 HIS A 68 1.711 -2.107 9.835 1.00 16.30 N flip ATOM 0 H HIS A 68 0.278 -0.491 6.047 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.465 -2.808 6.724 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.103 -0.064 8.050 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.253 -1.287 8.550 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.291 -0.212 8.912 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.256 -3.927 10.917 1.00 14.75 H new ATOM 0 HE2 HIS A 68 2.718 -2.029 9.977 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.288 -1.690 5.392 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.178 -1.294 4.304 1.00 3.97 C ATOM 1098 C LEU A 69 -5.466 -0.778 4.977 1.00 5.07 C ATOM 1099 O LEU A 69 -5.951 -1.434 5.864 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.460 -2.511 3.394 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.512 -2.160 2.257 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.877 -1.071 1.352 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.954 -3.370 1.389 1.00 9.96 C ATOM 0 H LEU A 69 -3.527 -2.597 5.792 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.742 -0.521 3.671 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.529 -2.848 2.938 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.837 -3.337 3.997 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.421 -1.815 2.749 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.575 -0.806 0.558 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.653 -0.187 1.949 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.956 -1.455 0.913 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.672 -3.037 0.640 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.084 -3.799 0.892 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.417 -4.124 2.025 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.938 0.433 4.570 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.150 1.024 5.121 1.00 6.26 C ATOM 1117 C VAL A 70 -8.128 1.294 3.952 1.00 9.22 C ATOM 1118 O VAL A 70 -7.711 1.562 2.822 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.831 2.337 5.806 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.056 3.008 6.497 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.786 2.098 6.912 1.00 8.54 C ATOM 0 H VAL A 70 -5.483 1.006 3.859 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.590 0.344 5.850 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.476 2.997 5.014 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.744 3.942 6.964 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.826 3.213 5.753 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.456 2.338 7.258 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.556 3.042 7.405 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.184 1.394 7.643 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.877 1.688 6.471 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.447 1.220 4.231 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.554 1.438 3.311 1.00 16.06 C ATOM 1133 C LEU A 71 -11.293 2.690 3.600 1.00 18.09 C ATOM 1134 O LEU A 71 -11.544 3.099 4.701 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.530 0.216 3.344 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.893 -1.156 2.874 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.023 -2.158 2.617 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.990 -1.074 1.596 1.00 19.57 C ATOM 0 H LEU A 71 -9.775 0.991 5.169 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.128 1.540 2.313 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.906 0.097 4.360 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.389 0.438 2.710 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.230 -1.467 3.682 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.600 -3.108 2.292 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.591 -2.309 3.535 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.683 -1.771 1.841 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.604 -2.065 1.359 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.580 -0.704 0.757 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.158 -0.395 1.782 1.00 19.57 H new