USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 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 131:sc= 1.22 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.1 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 151:sc= 1.22 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 140:sc= 1.02 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.499 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= -0.0035 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 177:sc= 0.319 (180deg=0.314) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 1.16 (180deg=0.901) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= 2.21 (180deg=1.27) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 0.895 (180deg=0.645) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= -0.0195 (180deg=-0.397) USER MOD Single : A 40 GLN : amide:sc= -0.229 X(o=-0.23,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.475 K(o=0.47,f=-2.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.983 K(o=0.98,f=-5.3!) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.219 USER MOD Single : A 60 ASN : amide:sc= -0.0294 K(o=-0.029,f=-1.4!) USER MOD Single : A 62 GLN : amide:sc= -0.042 X(o=-0.042,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0946 X(o=-0.095,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.706 4.877 -2.656 1.00 9.67 N ATOM 2 CA MET A 1 -13.210 5.301 -1.328 1.00 10.38 C ATOM 3 C MET A 1 -11.780 5.718 -1.378 1.00 9.62 C ATOM 4 O MET A 1 -10.964 5.135 -2.090 1.00 9.62 O ATOM 5 CB MET A 1 -13.390 4.308 -0.168 1.00 13.77 C ATOM 6 CG MET A 1 -12.207 3.367 0.069 1.00 16.29 C ATOM 7 SD MET A 1 -12.413 2.224 1.468 1.00 17.17 S ATOM 8 CE MET A 1 -10.682 1.977 1.957 1.00 16.11 C ATOM 0 H1 MET A 1 -14.688 4.547 -2.570 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.667 5.681 -3.314 1.00 9.67 H new ATOM 0 H3 MET A 1 -13.111 4.105 -3.018 1.00 9.67 H new ATOM 0 HA MET A 1 -13.864 6.143 -1.100 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.575 4.871 0.747 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.280 3.708 -0.359 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.037 2.784 -0.836 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.312 3.966 0.236 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.638 1.297 2.807 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.125 1.551 1.122 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.242 2.935 2.235 1.00 16.11 H new ATOM 20 N GLN A 2 -11.266 6.671 -0.580 1.00 9.27 N ATOM 21 CA GLN A 2 -9.938 7.175 -0.748 1.00 9.07 C ATOM 22 C GLN A 2 -9.069 6.816 0.408 1.00 8.72 C ATOM 23 O GLN A 2 -9.491 6.802 1.563 1.00 8.22 O ATOM 24 CB GLN A 2 -10.005 8.670 -1.103 1.00 14.46 C ATOM 25 CG GLN A 2 -10.242 9.618 0.074 1.00 17.01 C ATOM 26 CD GLN A 2 -10.092 11.079 -0.323 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.043 11.640 -0.013 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.169 11.683 -0.893 1.00 19.49 N ATOM 0 H GLN A 2 -11.778 7.098 0.192 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.443 6.693 -1.591 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.072 8.952 -1.591 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.803 8.817 -1.831 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.242 9.453 0.475 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.537 9.386 0.872 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.001 11.137 -1.117 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.145 12.682 -1.096 1.00 19.49 H new ATOM 37 N ILE A 3 -7.769 6.542 0.200 1.00 5.87 N ATOM 38 CA ILE A 3 -6.784 6.388 1.225 1.00 5.07 C ATOM 39 C ILE A 3 -5.620 7.266 0.920 1.00 4.01 C ATOM 40 O ILE A 3 -5.375 7.706 -0.202 1.00 4.61 O ATOM 41 CB ILE A 3 -6.359 4.971 1.470 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.672 4.368 0.234 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.562 4.114 1.902 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.635 3.266 0.450 1.00 10.83 C ATOM 0 H ILE A 3 -7.384 6.421 -0.737 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.249 6.694 2.162 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.630 4.976 2.280 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.449 3.970 -0.418 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.187 5.180 -0.307 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.235 3.089 2.075 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.987 4.520 2.820 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.318 4.126 1.117 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.241 2.943 -0.514 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.821 3.648 1.066 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.103 2.419 0.952 1.00 10.83 H new ATOM 56 N PHE A 4 -4.780 7.548 1.933 1.00 4.55 N ATOM 57 CA PHE A 4 -3.486 8.154 1.868 1.00 4.68 C ATOM 58 C PHE A 4 -2.416 7.138 2.077 1.00 5.30 C ATOM 59 O PHE A 4 -2.485 6.181 2.847 1.00 5.58 O ATOM 60 CB PHE A 4 -3.401 9.165 3.024 1.00 4.83 C ATOM 61 CG PHE A 4 -4.529 10.137 2.979 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.748 10.858 1.829 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.336 10.250 4.087 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.926 11.564 1.762 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.383 11.141 4.049 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.661 11.831 2.893 1.00 8.90 C ATOM 0 H PHE A 4 -5.037 7.328 2.895 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.349 8.620 0.892 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.414 8.634 3.976 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.454 9.702 2.971 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.032 10.869 1.020 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.152 9.652 4.967 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.280 11.915 0.804 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -6.988 11.299 4.929 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.446 12.573 2.873 1.00 8.90 H new ATOM 76 N VAL A 5 -1.293 7.353 1.368 1.00 4.44 N ATOM 77 CA VAL A 5 -0.079 6.614 1.523 1.00 3.87 C ATOM 78 C VAL A 5 1.009 7.583 1.835 1.00 4.93 C ATOM 79 O VAL A 5 1.200 8.556 1.106 1.00 6.84 O ATOM 80 CB VAL A 5 0.197 5.787 0.302 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.594 5.150 0.387 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.788 4.620 0.120 1.00 9.13 C ATOM 0 H VAL A 5 -1.229 8.077 0.652 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.154 5.903 2.346 1.00 3.87 H new ATOM 0 HB VAL A 5 0.103 6.480 -0.534 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.777 4.554 -0.507 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.348 5.934 0.461 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.649 4.510 1.268 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.531 4.064 -0.781 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.731 3.958 0.984 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.802 5.010 0.029 1.00 9.13 H new ATOM 92 N LYS A 6 1.777 7.445 2.930 1.00 6.04 N ATOM 93 CA LYS A 6 2.879 8.300 3.244 1.00 6.12 C ATOM 94 C LYS A 6 4.175 7.695 2.827 1.00 6.57 C ATOM 95 O LYS A 6 4.282 6.480 2.988 1.00 5.76 O ATOM 96 CB LYS A 6 2.923 8.462 4.773 1.00 7.45 C ATOM 97 CG LYS A 6 3.734 9.687 5.201 1.00 11.12 C ATOM 98 CD LYS A 6 3.006 10.992 4.871 1.00 14.54 C ATOM 99 CE LYS A 6 1.772 11.141 5.762 1.00 18.84 C ATOM 100 NZ LYS A 6 1.178 12.487 5.602 1.00 20.55 N ATOM 0 H LYS A 6 1.625 6.711 3.622 1.00 6.04 H new ATOM 0 HA LYS A 6 2.744 9.248 2.723 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.907 8.549 5.157 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.357 7.567 5.219 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.927 9.639 6.273 1.00 11.12 H new ATOM 0 HG3 LYS A 6 4.703 9.675 4.702 1.00 11.12 H new ATOM 0 HD2 LYS A 6 3.676 11.839 5.018 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.710 10.998 3.822 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.036 10.379 5.505 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.047 10.980 6.804 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.154 12.438 5.780 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.616 13.143 6.280 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.345 12.827 4.634 1.00 20.55 H new ATOM 114 N THR A 7 5.186 8.429 2.329 1.00 7.41 N ATOM 115 CA THR A 7 6.355 7.785 1.818 1.00 7.48 C ATOM 116 C THR A 7 7.410 7.776 2.870 1.00 8.75 C ATOM 117 O THR A 7 7.224 8.251 3.989 1.00 8.58 O ATOM 118 CB THR A 7 6.916 8.390 0.565 1.00 9.61 C ATOM 119 OG1 THR A 7 7.267 9.747 0.797 1.00 11.78 O ATOM 120 CG2 THR A 7 5.835 8.373 -0.528 1.00 9.17 C ATOM 0 H THR A 7 5.196 9.448 2.280 1.00 7.41 H new ATOM 0 HA THR A 7 6.041 6.777 1.546 1.00 7.48 H new ATOM 0 HB THR A 7 7.793 7.819 0.261 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.634 10.135 -0.025 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.235 8.811 -1.442 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.530 7.345 -0.722 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.973 8.951 -0.196 1.00 9.17 H new ATOM 128 N LEU A 8 8.595 7.249 2.512 1.00 9.84 N ATOM 129 CA LEU A 8 9.737 7.204 3.372 1.00 14.15 C ATOM 130 C LEU A 8 10.386 8.543 3.455 1.00 17.37 C ATOM 131 O LEU A 8 10.678 8.967 4.572 1.00 17.01 O ATOM 132 CB LEU A 8 10.602 6.074 2.788 1.00 16.63 C ATOM 133 CG LEU A 8 11.803 5.544 3.590 1.00 18.88 C ATOM 134 CD1 LEU A 8 12.516 4.353 2.928 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.946 6.565 3.717 1.00 19.31 C ATOM 0 H LEU A 8 8.764 6.840 1.593 1.00 9.84 H new ATOM 0 HA LEU A 8 9.512 6.984 4.416 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.943 5.228 2.590 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.979 6.417 1.824 1.00 16.63 H new ATOM 0 HG LEU A 8 11.337 5.288 4.541 1.00 18.88 H new ATOM 0 HD11 LEU A 8 13.351 4.036 3.553 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.814 3.527 2.814 1.00 18.59 H new ATOM 0 HD13 LEU A 8 12.889 4.651 1.948 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.761 6.128 4.294 1.00 19.31 H new ATOM 0 HD22 LEU A 8 13.307 6.833 2.724 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.581 7.458 4.224 1.00 19.31 H new ATOM 147 N THR A 9 10.597 9.264 2.340 1.00 18.33 N ATOM 148 CA THR A 9 11.116 10.595 2.395 1.00 19.24 C ATOM 149 C THR A 9 10.172 11.561 3.025 1.00 19.48 C ATOM 150 O THR A 9 10.530 12.284 3.954 1.00 23.14 O ATOM 151 CB THR A 9 11.554 11.170 1.081 1.00 18.97 C ATOM 152 OG1 THR A 9 10.502 11.109 0.129 1.00 20.24 O ATOM 153 CG2 THR A 9 12.677 10.305 0.484 1.00 19.70 C ATOM 0 H THR A 9 10.407 8.924 1.397 1.00 18.33 H new ATOM 0 HA THR A 9 12.004 10.468 3.015 1.00 19.24 H new ATOM 0 HB THR A 9 11.868 12.196 1.270 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.807 11.490 -0.721 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.992 10.726 -0.471 1.00 19.70 H new ATOM 0 HG22 THR A 9 13.524 10.285 1.169 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.311 9.290 0.330 1.00 19.70 H new ATOM 161 N GLY A 10 8.928 11.651 2.521 1.00 19.43 N ATOM 162 CA GLY A 10 7.777 12.309 3.057 1.00 18.74 C ATOM 163 C GLY A 10 6.979 13.062 2.048 1.00 17.62 C ATOM 164 O GLY A 10 7.077 14.273 1.856 1.00 19.74 O ATOM 0 H GLY A 10 8.707 11.207 1.630 1.00 19.43 H new ATOM 0 HA2 GLY A 10 7.135 11.566 3.531 1.00 18.74 H new ATOM 0 HA3 GLY A 10 8.097 12.998 3.838 1.00 18.74 H new ATOM 168 N LYS A 11 6.106 12.266 1.405 1.00 13.56 N ATOM 169 CA LYS A 11 5.079 12.678 0.499 1.00 11.91 C ATOM 170 C LYS A 11 3.833 11.968 0.902 1.00 10.18 C ATOM 171 O LYS A 11 3.871 10.907 1.523 1.00 9.10 O ATOM 172 CB LYS A 11 5.350 12.262 -0.957 1.00 13.43 C ATOM 173 CG LYS A 11 6.342 13.218 -1.623 1.00 16.69 C ATOM 174 CD LYS A 11 6.681 12.968 -3.094 1.00 17.92 C ATOM 175 CE LYS A 11 5.550 13.377 -4.040 1.00 20.81 C ATOM 176 NZ LYS A 11 5.887 13.029 -5.439 1.00 21.93 N ATOM 0 H LYS A 11 6.121 11.254 1.530 1.00 13.56 H new ATOM 0 HA LYS A 11 5.018 13.765 0.544 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.745 11.246 -0.982 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.415 12.254 -1.517 1.00 13.43 H new ATOM 0 HG2 LYS A 11 5.945 14.230 -1.536 1.00 16.69 H new ATOM 0 HG3 LYS A 11 7.271 13.190 -1.054 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.584 13.521 -3.353 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.903 11.910 -3.236 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.626 12.877 -3.748 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.372 14.449 -3.960 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.058 13.189 -6.046 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.674 13.625 -5.765 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.166 12.028 -5.490 1.00 21.93 H new ATOM 190 N THR A 12 2.709 12.631 0.575 1.00 9.63 N ATOM 191 CA THR A 12 1.405 12.062 0.715 1.00 9.85 C ATOM 192 C THR A 12 0.782 11.740 -0.599 1.00 11.66 C ATOM 193 O THR A 12 0.311 12.629 -1.307 1.00 12.33 O ATOM 194 CB THR A 12 0.441 12.753 1.633 1.00 10.85 C ATOM 195 OG1 THR A 12 1.016 12.978 2.912 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.858 11.942 1.781 1.00 9.63 C ATOM 0 H THR A 12 2.706 13.582 0.206 1.00 9.63 H new ATOM 0 HA THR A 12 1.620 11.135 1.246 1.00 9.85 H new ATOM 0 HB THR A 12 0.204 13.718 1.185 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.752 13.864 3.238 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.539 12.465 2.452 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.328 11.826 0.804 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.628 10.959 2.192 1.00 9.63 H new ATOM 204 N ILE A 13 0.656 10.449 -0.954 1.00 10.42 N ATOM 205 CA ILE A 13 -0.003 9.933 -2.114 1.00 11.84 C ATOM 206 C ILE A 13 -1.401 9.672 -1.669 1.00 10.55 C ATOM 207 O ILE A 13 -1.662 9.342 -0.514 1.00 11.92 O ATOM 208 CB ILE A 13 0.719 8.699 -2.567 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.245 8.844 -2.687 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.111 8.275 -3.914 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.050 7.547 -2.621 1.00 16.46 C ATOM 0 H ILE A 13 1.049 9.704 -0.379 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.007 10.608 -2.970 1.00 11.84 H new ATOM 0 HB ILE A 13 0.582 7.941 -1.796 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.469 9.340 -3.632 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.591 9.503 -1.891 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.614 7.378 -4.274 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.951 8.068 -3.785 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.239 9.078 -4.640 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.112 7.773 -2.716 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.868 7.054 -1.666 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.745 6.888 -3.434 1.00 16.46 H new ATOM 223 N THR A 14 -2.366 10.044 -2.529 1.00 9.39 N ATOM 224 CA THR A 14 -3.768 9.817 -2.367 1.00 9.63 C ATOM 225 C THR A 14 -4.308 8.930 -3.436 1.00 11.20 C ATOM 226 O THR A 14 -4.263 9.213 -4.633 1.00 11.63 O ATOM 227 CB THR A 14 -4.512 11.112 -2.228 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.846 12.007 -1.349 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.879 10.742 -1.628 1.00 11.66 C ATOM 0 H THR A 14 -2.151 10.537 -3.396 1.00 9.39 H new ATOM 0 HA THR A 14 -3.923 9.277 -1.433 1.00 9.63 H new ATOM 0 HB THR A 14 -4.592 11.611 -3.194 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.357 12.841 -1.282 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.476 11.645 -1.499 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.397 10.057 -2.299 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.734 10.262 -0.660 1.00 11.66 H new ATOM 237 N LEU A 15 -4.893 7.769 -3.093 1.00 8.29 N ATOM 238 CA LEU A 15 -5.431 6.875 -4.070 1.00 9.03 C ATOM 239 C LEU A 15 -6.907 6.830 -3.875 1.00 8.59 C ATOM 240 O LEU A 15 -7.373 6.927 -2.740 1.00 7.79 O ATOM 241 CB LEU A 15 -5.019 5.395 -3.999 1.00 11.08 C ATOM 242 CG LEU A 15 -3.488 5.284 -4.095 1.00 15.79 C ATOM 243 CD1 LEU A 15 -3.021 3.909 -3.586 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.929 5.680 -5.472 1.00 15.88 C ATOM 0 H LEU A 15 -4.994 7.447 -2.130 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.052 7.276 -5.010 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -5.369 4.954 -3.066 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.486 4.837 -4.810 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.053 6.030 -3.430 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.935 3.843 -3.659 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -3.323 3.784 -2.546 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -3.474 3.124 -4.192 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.844 5.578 -5.467 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.352 5.029 -6.237 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.195 6.715 -5.689 1.00 15.88 H new ATOM 256 N GLU A 16 -7.639 6.666 -4.991 1.00 11.04 N ATOM 257 CA GLU A 16 -8.872 5.959 -4.834 1.00 11.50 C ATOM 258 C GLU A 16 -8.775 4.488 -5.052 1.00 10.13 C ATOM 259 O GLU A 16 -8.272 4.101 -6.106 1.00 9.83 O ATOM 260 CB GLU A 16 -9.911 6.348 -5.899 1.00 17.22 C ATOM 261 CG GLU A 16 -10.450 7.780 -5.884 1.00 23.33 C ATOM 262 CD GLU A 16 -11.432 8.078 -7.007 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.041 8.542 -8.112 1.00 28.90 O ATOM 264 OE2 GLU A 16 -12.674 7.930 -6.856 1.00 28.86 O ATOM 0 H GLU A 16 -7.406 6.992 -5.929 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.144 6.218 -3.811 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.469 6.167 -6.879 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.759 5.670 -5.802 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.939 7.964 -4.928 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.613 8.474 -5.952 1.00 23.33 H new ATOM 271 N VAL A 17 -9.446 3.703 -4.191 1.00 8.99 N ATOM 272 CA VAL A 17 -9.392 2.280 -4.062 1.00 8.85 C ATOM 273 C VAL A 17 -10.800 1.870 -3.800 1.00 8.04 C ATOM 274 O VAL A 17 -11.652 2.642 -3.362 1.00 8.99 O ATOM 275 CB VAL A 17 -8.489 1.820 -2.956 1.00 9.78 C ATOM 276 CG1 VAL A 17 -7.138 2.455 -3.325 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.895 2.239 -1.533 1.00 10.54 C ATOM 0 H VAL A 17 -10.093 4.110 -3.516 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.975 1.828 -4.962 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.503 0.732 -2.899 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.392 2.184 -2.578 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.821 2.093 -4.303 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -7.242 3.540 -3.356 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -8.170 1.850 -0.818 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.922 3.327 -1.468 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.882 1.837 -1.303 1.00 10.54 H new ATOM 287 N GLU A 18 -11.088 0.590 -4.098 1.00 7.29 N ATOM 288 CA GLU A 18 -12.271 -0.082 -3.658 1.00 7.08 C ATOM 289 C GLU A 18 -11.743 -0.953 -2.571 1.00 6.45 C ATOM 290 O GLU A 18 -10.604 -1.391 -2.722 1.00 5.28 O ATOM 291 CB GLU A 18 -12.906 -0.850 -4.829 1.00 10.28 C ATOM 292 CG GLU A 18 -14.226 -1.586 -4.587 1.00 12.65 C ATOM 293 CD GLU A 18 -14.752 -2.075 -5.929 1.00 14.15 C ATOM 294 OE1 GLU A 18 -15.277 -1.171 -6.632 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.746 -3.298 -6.230 1.00 18.17 O ATOM 0 H GLU A 18 -10.476 0.003 -4.665 1.00 7.29 H new ATOM 0 HA GLU A 18 -13.076 0.561 -3.302 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -13.065 -0.142 -5.643 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.178 -1.581 -5.180 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -14.074 -2.426 -3.910 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -14.950 -0.922 -4.114 1.00 12.65 H new ATOM 302 N PRO A 19 -12.422 -1.243 -1.501 1.00 7.24 N ATOM 303 CA PRO A 19 -11.820 -1.989 -0.434 1.00 7.07 C ATOM 304 C PRO A 19 -11.684 -3.464 -0.590 1.00 6.65 C ATOM 305 O PRO A 19 -11.007 -4.134 0.188 1.00 6.37 O ATOM 306 CB PRO A 19 -12.604 -1.601 0.818 1.00 7.61 C ATOM 307 CG PRO A 19 -13.964 -1.170 0.245 1.00 8.16 C ATOM 308 CD PRO A 19 -13.636 -0.539 -1.117 1.00 7.49 C ATOM 0 HA PRO A 19 -10.765 -1.718 -0.398 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.703 -2.438 1.509 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.120 -0.792 1.364 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.634 -2.022 0.135 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.461 -0.456 0.902 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.439 -0.689 -1.839 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.475 0.536 -1.039 1.00 7.49 H new ATOM 316 N SER A 20 -12.296 -3.974 -1.674 1.00 6.80 N ATOM 317 CA SER A 20 -12.224 -5.371 -1.968 1.00 6.28 C ATOM 318 C SER A 20 -11.206 -5.633 -3.023 1.00 8.45 C ATOM 319 O SER A 20 -11.261 -6.722 -3.593 1.00 7.26 O ATOM 320 CB SER A 20 -13.545 -5.898 -2.555 1.00 8.57 C ATOM 321 OG SER A 20 -14.554 -5.833 -1.558 1.00 11.13 O ATOM 0 H SER A 20 -12.836 -3.424 -2.342 1.00 6.80 H new ATOM 0 HA SER A 20 -11.983 -5.861 -1.024 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.834 -5.305 -3.422 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.421 -6.925 -2.898 1.00 8.57 H new ATOM 0 HG SER A 20 -15.399 -6.166 -1.926 1.00 11.13 H new ATOM 327 N ASP A 21 -10.293 -4.710 -3.375 1.00 7.50 N ATOM 328 CA ASP A 21 -9.161 -5.078 -4.166 1.00 7.70 C ATOM 329 C ASP A 21 -7.956 -5.048 -3.290 1.00 7.08 C ATOM 330 O ASP A 21 -7.980 -4.459 -2.211 1.00 8.11 O ATOM 331 CB ASP A 21 -8.875 -4.088 -5.308 1.00 11.00 C ATOM 332 CG ASP A 21 -9.975 -3.956 -6.351 1.00 15.32 C ATOM 333 OD1 ASP A 21 -10.531 -5.017 -6.740 1.00 18.03 O ATOM 334 OD2 ASP A 21 -10.419 -2.859 -6.784 1.00 14.36 O ATOM 0 H ASP A 21 -10.337 -3.724 -3.117 1.00 7.50 H new ATOM 0 HA ASP A 21 -9.377 -6.058 -4.591 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.689 -3.105 -4.875 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -7.957 -4.394 -5.810 1.00 11.00 H new ATOM 339 N THR A 22 -6.928 -5.759 -3.787 1.00 5.37 N ATOM 340 CA THR A 22 -5.793 -6.206 -3.039 1.00 6.01 C ATOM 341 C THR A 22 -4.694 -5.200 -3.003 1.00 8.01 C ATOM 342 O THR A 22 -4.703 -4.160 -3.660 1.00 8.11 O ATOM 343 CB THR A 22 -5.242 -7.495 -3.570 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.730 -7.406 -4.892 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.381 -8.527 -3.611 1.00 9.65 C ATOM 0 H THR A 22 -6.887 -6.038 -4.767 1.00 5.37 H new ATOM 0 HA THR A 22 -6.164 -6.358 -2.025 1.00 6.01 H new ATOM 0 HB THR A 22 -4.421 -7.771 -2.908 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.387 -8.281 -5.170 1.00 10.22 H new ATOM 0 HG21 THR A 22 -6.001 -9.474 -3.995 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.774 -8.675 -2.605 1.00 9.65 H new ATOM 0 HG23 THR A 22 -7.177 -8.165 -4.262 1.00 9.65 H new ATOM 353 N ILE A 23 -3.620 -5.429 -2.227 1.00 8.32 N ATOM 354 CA ILE A 23 -2.506 -4.554 -2.028 1.00 9.92 C ATOM 355 C ILE A 23 -1.643 -4.542 -3.243 1.00 10.01 C ATOM 356 O ILE A 23 -1.084 -3.517 -3.629 1.00 8.71 O ATOM 357 CB ILE A 23 -1.812 -4.966 -0.763 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.694 -5.172 0.481 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.671 -3.938 -0.683 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.533 -3.918 0.723 1.00 12.30 C ATOM 0 H ILE A 23 -3.524 -6.295 -1.697 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.816 -3.517 -1.897 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.440 -5.990 -0.785 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.344 -6.036 0.340 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.071 -5.380 1.351 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.074 -4.126 0.210 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.039 -4.026 -1.567 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.090 -2.933 -0.635 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.158 -4.063 1.604 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.874 -3.064 0.882 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.166 -3.731 -0.144 1.00 12.30 H new ATOM 372 N GLU A 24 -1.615 -5.609 -4.061 1.00 9.54 N ATOM 373 CA GLU A 24 -0.982 -5.595 -5.343 1.00 11.81 C ATOM 374 C GLU A 24 -1.570 -4.704 -6.382 1.00 11.14 C ATOM 375 O GLU A 24 -0.923 -4.258 -7.329 1.00 10.62 O ATOM 376 CB GLU A 24 -0.929 -7.048 -5.845 1.00 19.24 C ATOM 377 CG GLU A 24 0.088 -7.515 -6.888 1.00 27.76 C ATOM 378 CD GLU A 24 1.497 -7.108 -6.481 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.121 -7.725 -5.577 1.00 36.51 O ATOM 380 OE2 GLU A 24 2.064 -6.201 -7.148 1.00 34.80 O ATOM 0 H GLU A 24 -2.043 -6.504 -3.825 1.00 9.54 H new ATOM 0 HA GLU A 24 0.004 -5.157 -5.187 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.788 -7.678 -4.967 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.916 -7.277 -6.246 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.034 -8.598 -6.997 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.155 -7.084 -7.859 1.00 27.76 H new ATOM 387 N ASN A 25 -2.857 -4.369 -6.181 1.00 9.43 N ATOM 388 CA ASN A 25 -3.533 -3.350 -6.923 1.00 10.96 C ATOM 389 C ASN A 25 -3.268 -1.981 -6.399 1.00 9.68 C ATOM 390 O ASN A 25 -3.063 -1.087 -7.219 1.00 9.33 O ATOM 391 CB ASN A 25 -5.014 -3.739 -7.067 1.00 16.78 C ATOM 392 CG ASN A 25 -5.784 -2.737 -7.916 1.00 22.31 C ATOM 393 OD1 ASN A 25 -6.699 -2.083 -7.420 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.456 -2.709 -9.236 1.00 24.70 N ATOM 0 H ASN A 25 -3.445 -4.821 -5.481 1.00 9.43 H new ATOM 0 HA ASN A 25 -3.127 -3.290 -7.933 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -5.087 -4.729 -7.518 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -5.470 -3.804 -6.079 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.983 -2.119 -9.880 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.683 -3.278 -9.582 1.00 24.70 H new ATOM 401 N VAL A 26 -3.263 -1.880 -5.058 1.00 6.52 N ATOM 402 CA VAL A 26 -2.903 -0.676 -4.374 1.00 5.53 C ATOM 403 C VAL A 26 -1.550 -0.118 -4.656 1.00 4.42 C ATOM 404 O VAL A 26 -1.383 1.088 -4.832 1.00 3.40 O ATOM 405 CB VAL A 26 -3.056 -0.808 -2.888 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.509 0.368 -2.062 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.575 -0.876 -2.659 1.00 8.12 C ATOM 0 H VAL A 26 -3.514 -2.649 -4.436 1.00 6.52 H new ATOM 0 HA VAL A 26 -3.615 0.037 -4.790 1.00 5.53 H new ATOM 0 HB VAL A 26 -2.486 -1.677 -2.560 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.669 0.173 -1.002 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.442 0.482 -2.253 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -3.028 1.284 -2.345 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.778 -0.974 -1.593 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -5.041 0.035 -3.035 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.984 -1.737 -3.187 1.00 8.12 H new ATOM 417 N LYS A 27 -0.566 -1.030 -4.746 1.00 2.64 N ATOM 418 CA LYS A 27 0.797 -0.923 -5.166 1.00 4.14 C ATOM 419 C LYS A 27 0.941 -0.536 -6.598 1.00 5.58 C ATOM 420 O LYS A 27 1.788 0.272 -6.976 1.00 4.11 O ATOM 421 CB LYS A 27 1.638 -2.195 -4.967 1.00 3.97 C ATOM 422 CG LYS A 27 2.027 -2.452 -3.510 1.00 7.45 C ATOM 423 CD LYS A 27 2.820 -3.733 -3.243 1.00 9.02 C ATOM 424 CE LYS A 27 2.317 -5.038 -3.862 1.00 12.90 C ATOM 425 NZ LYS A 27 3.175 -6.200 -3.534 1.00 15.47 N ATOM 0 H LYS A 27 -0.766 -1.994 -4.480 1.00 2.64 H new ATOM 0 HA LYS A 27 1.175 -0.139 -4.510 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.079 -3.052 -5.341 1.00 3.97 H new ATOM 0 HB3 LYS A 27 2.544 -2.119 -5.568 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.614 -1.604 -3.157 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.117 -2.481 -2.911 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.840 -3.571 -3.591 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.870 -3.874 -2.163 1.00 9.02 H new ATOM 0 HE2 LYS A 27 1.303 -5.232 -3.514 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.266 -4.925 -4.945 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.031 -6.949 -4.242 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.173 -5.907 -3.538 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 2.924 -6.562 -2.592 1.00 15.47 H new ATOM 439 N ALA A 28 0.075 -1.154 -7.420 1.00 6.61 N ATOM 440 CA ALA A 28 -0.009 -0.875 -8.820 1.00 7.74 C ATOM 441 C ALA A 28 -0.525 0.490 -9.124 1.00 9.17 C ATOM 442 O ALA A 28 -0.345 1.078 -10.189 1.00 11.45 O ATOM 443 CB ALA A 28 -0.923 -1.807 -9.633 1.00 7.68 C ATOM 0 H ALA A 28 -0.584 -1.866 -7.104 1.00 6.61 H new ATOM 0 HA ALA A 28 1.033 -1.010 -9.111 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -0.912 -1.505 -10.680 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -0.565 -2.833 -9.548 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.941 -1.745 -9.248 1.00 7.68 H new ATOM 449 N LYS A 29 -1.306 1.033 -8.174 1.00 8.96 N ATOM 450 CA LYS A 29 -1.767 2.384 -8.258 1.00 7.90 C ATOM 451 C LYS A 29 -0.730 3.374 -7.851 1.00 6.92 C ATOM 452 O LYS A 29 -0.682 4.499 -8.345 1.00 6.87 O ATOM 453 CB LYS A 29 -2.990 2.563 -7.343 1.00 10.28 C ATOM 454 CG LYS A 29 -4.226 1.807 -7.835 1.00 14.94 C ATOM 455 CD LYS A 29 -5.339 2.114 -6.830 1.00 19.69 C ATOM 456 CE LYS A 29 -6.671 1.549 -7.327 1.00 22.63 C ATOM 457 NZ LYS A 29 -7.326 2.499 -8.253 1.00 24.98 N ATOM 0 H LYS A 29 -1.620 0.533 -7.342 1.00 8.96 H new ATOM 0 HA LYS A 29 -2.018 2.569 -9.302 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.738 2.221 -6.339 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -3.227 3.624 -7.268 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -4.507 2.129 -8.838 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -4.032 0.736 -7.887 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -5.092 1.683 -5.860 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -5.423 3.191 -6.688 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -6.503 0.598 -7.832 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -7.326 1.349 -6.479 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -8.038 1.996 -8.820 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -7.789 3.253 -7.707 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -6.612 2.917 -8.884 1.00 24.98 H new ATOM 471 N ILE A 30 0.179 3.039 -6.918 1.00 4.57 N ATOM 472 CA ILE A 30 1.329 3.828 -6.599 1.00 5.58 C ATOM 473 C ILE A 30 2.305 3.894 -7.723 1.00 7.26 C ATOM 474 O ILE A 30 2.984 4.875 -8.020 1.00 9.46 O ATOM 475 CB ILE A 30 1.936 3.399 -5.296 1.00 5.36 C ATOM 476 CG1 ILE A 30 0.937 3.642 -4.153 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.288 4.082 -5.028 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.368 2.868 -2.908 1.00 2.00 C ATOM 0 H ILE A 30 0.111 2.185 -6.364 1.00 4.57 H new ATOM 0 HA ILE A 30 0.997 4.857 -6.458 1.00 5.58 H new ATOM 0 HB ILE A 30 2.147 2.331 -5.355 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.882 4.707 -3.928 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -0.061 3.328 -4.459 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.686 3.738 -4.073 1.00 2.78 H new ATOM 0 HG22 ILE A 30 3.987 3.830 -5.825 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.150 5.163 -4.996 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.654 3.046 -2.104 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.400 1.802 -3.135 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.357 3.202 -2.596 1.00 2.00 H new ATOM 490 N GLN A 31 2.431 2.793 -8.486 1.00 7.06 N ATOM 491 CA GLN A 31 3.069 2.628 -9.755 1.00 8.67 C ATOM 492 C GLN A 31 2.528 3.459 -10.867 1.00 10.90 C ATOM 493 O GLN A 31 3.184 4.255 -11.538 1.00 9.63 O ATOM 494 CB GLN A 31 3.117 1.180 -10.272 1.00 9.12 C ATOM 495 CG GLN A 31 4.187 0.805 -11.299 1.00 10.76 C ATOM 496 CD GLN A 31 4.016 -0.599 -11.861 1.00 13.78 C ATOM 497 OE1 GLN A 31 3.233 -1.436 -11.416 1.00 14.48 O ATOM 498 NE2 GLN A 31 4.872 -0.976 -12.848 1.00 14.76 N ATOM 0 H GLN A 31 2.033 1.909 -8.168 1.00 7.06 H new ATOM 0 HA GLN A 31 4.072 2.974 -9.504 1.00 8.67 H new ATOM 0 HB2 GLN A 31 3.241 0.525 -9.410 1.00 9.12 H new ATOM 0 HB3 GLN A 31 2.145 0.952 -10.708 1.00 9.12 H new ATOM 0 HG2 GLN A 31 4.161 1.523 -12.119 1.00 10.76 H new ATOM 0 HG3 GLN A 31 5.170 0.886 -10.835 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.532 -0.302 -13.236 1.00 14.76 H new ATOM 0 HE22 GLN A 31 4.854 -1.933 -13.201 1.00 14.76 H new ATOM 507 N ASP A 32 1.190 3.484 -11.002 1.00 10.93 N ATOM 508 CA ASP A 32 0.466 4.383 -11.846 1.00 14.01 C ATOM 509 C ASP A 32 0.757 5.828 -11.628 1.00 14.04 C ATOM 510 O ASP A 32 1.127 6.581 -12.528 1.00 13.39 O ATOM 511 CB ASP A 32 -1.030 4.042 -11.744 1.00 18.01 C ATOM 512 CG ASP A 32 -1.703 4.693 -12.944 1.00 24.33 C ATOM 513 OD1 ASP A 32 -1.376 4.505 -14.147 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.535 5.581 -12.620 1.00 25.17 O ATOM 0 H ASP A 32 0.581 2.842 -10.495 1.00 10.93 H new ATOM 0 HA ASP A 32 0.811 4.231 -12.869 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -1.184 2.963 -11.751 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -1.451 4.418 -10.812 1.00 18.01 H new ATOM 519 N LYS A 33 0.586 6.362 -10.405 1.00 14.22 N ATOM 520 CA LYS A 33 0.972 7.674 -9.988 1.00 14.00 C ATOM 521 C LYS A 33 2.433 7.961 -9.938 1.00 12.37 C ATOM 522 O LYS A 33 3.057 8.478 -10.864 1.00 12.17 O ATOM 523 CB LYS A 33 0.468 8.050 -8.584 1.00 18.62 C ATOM 524 CG LYS A 33 -1.047 8.260 -8.641 1.00 24.00 C ATOM 525 CD LYS A 33 -1.537 9.159 -7.505 1.00 27.61 C ATOM 526 CE LYS A 33 -3.016 9.545 -7.587 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.163 10.401 -8.784 1.00 30.06 N ATOM 0 H LYS A 33 0.144 5.835 -9.652 1.00 14.22 H new ATOM 0 HA LYS A 33 0.507 8.257 -10.783 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.713 7.262 -7.872 1.00 18.62 H new ATOM 0 HB3 LYS A 33 0.962 8.958 -8.237 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.317 8.704 -9.599 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.550 7.295 -8.584 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.360 8.652 -6.557 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.938 10.070 -7.496 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.644 8.658 -7.666 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.328 10.078 -6.689 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.047 10.945 -8.715 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.357 11.056 -8.844 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.188 9.805 -9.636 1.00 30.06 H new ATOM 541 N GLU A 34 3.199 7.569 -8.904 1.00 10.11 N ATOM 542 CA GLU A 34 4.597 7.841 -8.769 1.00 10.07 C ATOM 543 C GLU A 34 5.533 7.002 -9.570 1.00 9.32 C ATOM 544 O GLU A 34 6.590 7.551 -9.877 1.00 11.61 O ATOM 545 CB GLU A 34 5.042 7.803 -7.297 1.00 14.77 C ATOM 546 CG GLU A 34 4.363 8.613 -6.191 1.00 18.75 C ATOM 547 CD GLU A 34 4.752 10.084 -6.237 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.971 10.341 -6.049 1.00 25.19 O ATOM 549 OE2 GLU A 34 3.945 11.049 -6.314 1.00 21.95 O ATOM 0 H GLU A 34 2.823 7.034 -8.121 1.00 10.11 H new ATOM 0 HA GLU A 34 4.674 8.844 -9.188 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.993 6.759 -6.988 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.094 8.089 -7.286 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.281 8.521 -6.287 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.633 8.197 -5.220 1.00 18.75 H new ATOM 556 N GLY A 35 5.309 5.726 -9.931 1.00 7.22 N ATOM 557 CA GLY A 35 6.241 4.972 -10.710 1.00 6.29 C ATOM 558 C GLY A 35 7.090 3.984 -9.986 1.00 6.93 C ATOM 559 O GLY A 35 7.999 3.436 -10.607 1.00 7.41 O ATOM 0 H GLY A 35 4.467 5.209 -9.678 1.00 7.22 H new ATOM 0 HA2 GLY A 35 5.684 4.439 -11.480 1.00 6.29 H new ATOM 0 HA3 GLY A 35 6.900 5.674 -11.221 1.00 6.29 H new ATOM 563 N ILE A 36 6.839 3.803 -8.677 1.00 5.86 N ATOM 564 CA ILE A 36 7.592 2.928 -7.833 1.00 6.07 C ATOM 565 C ILE A 36 7.398 1.477 -8.110 1.00 6.36 C ATOM 566 O ILE A 36 6.262 1.043 -8.299 1.00 6.18 O ATOM 567 CB ILE A 36 7.393 3.202 -6.372 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.293 4.704 -6.054 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.522 2.536 -5.567 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.319 5.665 -6.652 1.00 9.49 C ATOM 0 H ILE A 36 6.084 4.284 -8.188 1.00 5.86 H new ATOM 0 HA ILE A 36 8.624 3.163 -8.092 1.00 6.07 H new ATOM 0 HB ILE A 36 6.435 2.771 -6.080 1.00 7.47 H new ATOM 0 HG12 ILE A 36 6.306 5.041 -6.370 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.335 4.813 -4.970 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.378 2.735 -4.505 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.506 1.460 -5.740 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.483 2.941 -5.885 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.099 6.681 -6.325 1.00 9.49 H new ATOM 0 HD12 ILE A 36 9.318 5.384 -6.318 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.273 5.616 -7.740 1.00 9.49 H new ATOM 582 N PRO A 37 8.355 0.618 -8.299 1.00 8.65 N ATOM 583 CA PRO A 37 8.094 -0.715 -8.758 1.00 9.18 C ATOM 584 C PRO A 37 7.368 -1.523 -7.737 1.00 9.85 C ATOM 585 O PRO A 37 7.616 -1.198 -6.577 1.00 8.51 O ATOM 586 CB PRO A 37 9.444 -1.364 -9.052 1.00 11.42 C ATOM 587 CG PRO A 37 10.283 -0.160 -9.509 1.00 9.27 C ATOM 588 CD PRO A 37 9.734 0.960 -8.610 1.00 8.33 C ATOM 0 HA PRO A 37 7.462 -0.674 -9.645 1.00 9.18 H new ATOM 0 HB2 PRO A 37 9.867 -1.845 -8.170 1.00 11.42 H new ATOM 0 HB3 PRO A 37 9.370 -2.128 -9.826 1.00 11.42 H new ATOM 0 HG2 PRO A 37 11.350 -0.322 -9.356 1.00 9.27 H new ATOM 0 HG3 PRO A 37 10.143 0.059 -10.568 1.00 9.27 H new ATOM 0 HD2 PRO A 37 10.325 1.047 -7.698 1.00 8.33 H new ATOM 0 HD3 PRO A 37 9.787 1.923 -9.118 1.00 8.33 H new ATOM 596 N PRO A 38 6.527 -2.499 -7.906 1.00 8.71 N ATOM 597 CA PRO A 38 5.784 -3.202 -6.902 1.00 9.08 C ATOM 598 C PRO A 38 6.556 -4.157 -6.057 1.00 9.28 C ATOM 599 O PRO A 38 6.080 -4.501 -4.976 1.00 6.50 O ATOM 600 CB PRO A 38 4.748 -4.013 -7.677 1.00 10.31 C ATOM 601 CG PRO A 38 4.533 -3.227 -8.980 1.00 10.81 C ATOM 602 CD PRO A 38 5.953 -2.694 -9.229 1.00 12.00 C ATOM 0 HA PRO A 38 5.395 -2.461 -6.204 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.105 -5.023 -7.878 1.00 10.31 H new ATOM 0 HB3 PRO A 38 3.819 -4.109 -7.115 1.00 10.31 H new ATOM 0 HG2 PRO A 38 4.181 -3.862 -9.793 1.00 10.81 H new ATOM 0 HG3 PRO A 38 3.804 -2.425 -8.864 1.00 10.81 H new ATOM 0 HD2 PRO A 38 6.542 -3.401 -9.813 1.00 12.00 H new ATOM 0 HD3 PRO A 38 5.930 -1.759 -9.789 1.00 12.00 H new ATOM 610 N ASP A 39 7.749 -4.576 -6.514 1.00 11.20 N ATOM 611 CA ASP A 39 8.789 -5.301 -5.851 1.00 14.96 C ATOM 612 C ASP A 39 9.506 -4.550 -4.783 1.00 13.99 C ATOM 613 O ASP A 39 10.080 -5.127 -3.861 1.00 13.75 O ATOM 614 CB ASP A 39 9.716 -5.862 -6.943 1.00 24.16 C ATOM 615 CG ASP A 39 10.282 -4.759 -7.826 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.359 -4.229 -7.443 1.00 35.55 O ATOM 617 OD2 ASP A 39 9.770 -4.392 -8.917 1.00 34.22 O ATOM 0 H ASP A 39 8.015 -4.377 -7.478 1.00 11.20 H new ATOM 0 HA ASP A 39 8.341 -6.113 -5.278 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.535 -6.411 -6.478 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.164 -6.573 -7.558 1.00 24.16 H new ATOM 622 N GLN A 40 9.488 -3.216 -4.959 1.00 11.60 N ATOM 623 CA GLN A 40 10.234 -2.301 -4.153 1.00 10.76 C ATOM 624 C GLN A 40 9.479 -1.710 -3.013 1.00 8.01 C ATOM 625 O GLN A 40 10.042 -1.355 -1.978 1.00 8.96 O ATOM 626 CB GLN A 40 10.799 -1.245 -5.119 1.00 11.14 C ATOM 627 CG GLN A 40 11.778 -0.249 -4.494 1.00 14.85 C ATOM 628 CD GLN A 40 12.426 0.602 -5.577 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.516 1.821 -5.440 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.076 -0.019 -6.597 1.00 18.16 N ATOM 0 H GLN A 40 8.936 -2.760 -5.686 1.00 11.60 H new ATOM 0 HA GLN A 40 11.032 -2.836 -3.638 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.301 -1.758 -5.939 1.00 11.14 H new ATOM 0 HB3 GLN A 40 9.967 -0.690 -5.552 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.254 0.391 -3.784 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.545 -0.784 -3.935 1.00 14.85 H new ATOM 0 HE21 GLN A 40 13.000 -1.030 -6.709 1.00 18.16 H new ATOM 0 HE22 GLN A 40 13.639 0.526 -7.250 1.00 18.16 H new ATOM 639 N GLN A 41 8.141 -1.704 -3.148 1.00 6.52 N ATOM 640 CA GLN A 41 7.258 -1.034 -2.245 1.00 3.87 C ATOM 641 C GLN A 41 6.961 -1.945 -1.104 1.00 4.79 C ATOM 642 O GLN A 41 6.483 -3.057 -1.324 1.00 6.34 O ATOM 643 CB GLN A 41 6.000 -0.714 -3.069 1.00 4.20 C ATOM 644 CG GLN A 41 6.106 0.361 -4.153 1.00 3.20 C ATOM 645 CD GLN A 41 4.705 0.413 -4.746 1.00 4.89 C ATOM 646 OE1 GLN A 41 3.768 0.928 -4.139 1.00 5.21 O ATOM 647 NE2 GLN A 41 4.521 -0.007 -6.027 1.00 7.13 N ATOM 0 H GLN A 41 7.658 -2.181 -3.910 1.00 6.52 H new ATOM 0 HA GLN A 41 7.677 -0.120 -1.824 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.669 -1.637 -3.545 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.214 -0.413 -2.376 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.400 1.324 -3.735 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.850 0.099 -4.905 1.00 3.20 H new ATOM 0 HE21 GLN A 41 5.292 -0.435 -6.539 1.00 7.13 H new ATOM 0 HE22 GLN A 41 3.612 0.107 -6.475 1.00 7.13 H new ATOM 656 N ARG A 42 7.325 -1.554 0.130 1.00 5.73 N ATOM 657 CA ARG A 42 6.984 -2.194 1.363 1.00 6.97 C ATOM 658 C ARG A 42 6.005 -1.310 2.056 1.00 7.15 C ATOM 659 O ARG A 42 6.360 -0.179 2.384 1.00 7.33 O ATOM 660 CB ARG A 42 8.143 -2.264 2.372 1.00 13.23 C ATOM 661 CG ARG A 42 8.182 -3.588 3.137 1.00 21.27 C ATOM 662 CD ARG A 42 9.440 -3.878 3.958 1.00 26.14 C ATOM 663 NE ARG A 42 9.010 -5.134 4.635 1.00 32.26 N ATOM 664 CZ ARG A 42 9.630 -5.708 5.706 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.744 -5.133 6.247 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.205 -6.896 6.227 1.00 36.39 N ATOM 0 H ARG A 42 7.903 -0.726 0.276 1.00 5.73 H new ATOM 0 HA ARG A 42 6.647 -3.197 1.102 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.087 -2.126 1.845 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.051 -1.442 3.082 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.325 -3.616 3.809 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.051 -4.398 2.419 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.323 -4.020 3.335 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.672 -3.080 4.664 1.00 26.14 H new ATOM 0 HE ARG A 42 8.183 -5.604 4.267 1.00 32.26 H new ATOM 0 HH11 ARG A 42 11.116 -4.270 5.850 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.204 -5.566 7.048 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.405 -7.377 5.815 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.687 -7.303 7.028 1.00 36.39 H new ATOM 680 N LEU A 43 4.773 -1.814 2.245 1.00 4.65 N ATOM 681 CA LEU A 43 3.729 -1.036 2.837 1.00 3.51 C ATOM 682 C LEU A 43 3.542 -1.442 4.258 1.00 5.56 C ATOM 683 O LEU A 43 3.138 -2.571 4.535 1.00 4.19 O ATOM 684 CB LEU A 43 2.384 -1.041 2.091 1.00 3.74 C ATOM 685 CG LEU A 43 2.215 -0.016 0.957 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.877 -0.305 0.256 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.375 1.430 1.457 1.00 9.55 C ATOM 0 H LEU A 43 4.499 -2.762 1.987 1.00 4.65 H new ATOM 0 HA LEU A 43 4.069 -0.003 2.768 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.231 -2.037 1.674 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.591 -0.875 2.820 1.00 3.74 H new ATOM 0 HG LEU A 43 3.012 -0.120 0.220 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.730 0.408 -0.555 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.889 -1.317 -0.149 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.062 -0.211 0.974 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.248 2.120 0.623 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.622 1.637 2.217 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.369 1.559 1.886 1.00 9.55 H new ATOM 699 N ILE A 44 3.875 -0.586 5.240 1.00 4.58 N ATOM 700 CA ILE A 44 3.725 -0.878 6.632 1.00 5.55 C ATOM 701 C ILE A 44 2.512 -0.147 7.097 1.00 5.46 C ATOM 702 O ILE A 44 2.433 1.072 6.954 1.00 6.04 O ATOM 703 CB ILE A 44 4.887 -0.554 7.524 1.00 6.80 C ATOM 704 CG1 ILE A 44 6.221 -0.983 6.891 1.00 10.31 C ATOM 705 CG2 ILE A 44 4.583 -1.113 8.924 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.540 -2.477 6.902 1.00 13.90 C ATOM 0 H ILE A 44 4.262 0.340 5.059 1.00 4.58 H new ATOM 0 HA ILE A 44 3.647 -1.962 6.712 1.00 5.55 H new ATOM 0 HB ILE A 44 5.018 0.521 7.644 1.00 6.80 H new ATOM 0 HG12 ILE A 44 6.231 -0.641 5.856 1.00 10.31 H new ATOM 0 HG13 ILE A 44 7.026 -0.460 7.408 1.00 10.31 H new ATOM 0 HG21 ILE A 44 5.414 -0.890 9.593 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.673 -0.653 9.310 1.00 7.39 H new ATOM 0 HG23 ILE A 44 4.446 -2.193 8.863 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.506 -2.646 6.427 1.00 13.90 H new ATOM 0 HD12 ILE A 44 6.574 -2.834 7.931 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.767 -3.018 6.356 1.00 13.90 H new ATOM 718 N PHE A 45 1.527 -0.831 7.706 1.00 6.75 N ATOM 719 CA PHE A 45 0.471 -0.142 8.381 1.00 4.70 C ATOM 720 C PHE A 45 0.509 -0.501 9.826 1.00 6.34 C ATOM 721 O PHE A 45 0.651 -1.630 10.294 1.00 5.45 O ATOM 722 CB PHE A 45 -0.832 -0.679 7.766 1.00 5.51 C ATOM 723 CG PHE A 45 -2.063 0.036 8.207 1.00 5.98 C ATOM 724 CD1 PHE A 45 -2.295 1.375 8.002 1.00 6.86 C ATOM 725 CD2 PHE A 45 -2.893 -0.650 9.063 1.00 5.87 C ATOM 726 CE1 PHE A 45 -3.304 2.062 8.636 1.00 6.68 C ATOM 727 CE2 PHE A 45 -3.915 0.035 9.678 1.00 6.64 C ATOM 728 CZ PHE A 45 -4.141 1.377 9.485 1.00 6.84 C ATOM 0 H PHE A 45 1.461 -1.849 7.732 1.00 6.75 H new ATOM 0 HA PHE A 45 0.555 0.940 8.282 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -0.760 -0.616 6.680 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -0.930 -1.735 8.018 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -1.658 1.911 7.314 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -2.745 -1.704 9.248 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -3.436 3.121 8.470 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -4.570 -0.507 10.344 1.00 6.64 H new ATOM 0 HZ PHE A 45 -4.954 1.880 9.987 1.00 6.84 H new ATOM 738 N ALA A 46 0.540 0.519 10.703 1.00 6.53 N ATOM 739 CA ALA A 46 1.097 0.462 12.019 1.00 7.15 C ATOM 740 C ALA A 46 2.518 0.014 12.043 1.00 9.00 C ATOM 741 O ALA A 46 3.395 0.809 11.708 1.00 11.15 O ATOM 742 CB ALA A 46 0.270 -0.348 13.032 1.00 8.99 C ATOM 0 H ALA A 46 0.154 1.436 10.480 1.00 6.53 H new ATOM 0 HA ALA A 46 1.062 1.502 12.343 1.00 7.15 H new ATOM 0 HB1 ALA A 46 0.769 -0.336 14.001 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -0.722 0.094 13.129 1.00 8.99 H new ATOM 0 HB3 ALA A 46 0.176 -1.377 12.685 1.00 8.99 H new ATOM 748 N GLY A 47 2.784 -1.275 12.320 1.00 9.35 N ATOM 749 CA GLY A 47 4.067 -1.899 12.401 1.00 11.68 C ATOM 750 C GLY A 47 4.002 -3.292 11.876 1.00 11.14 C ATOM 751 O GLY A 47 4.721 -4.182 12.328 1.00 13.93 O ATOM 0 H GLY A 47 2.031 -1.938 12.503 1.00 9.35 H new ATOM 0 HA2 GLY A 47 4.795 -1.322 11.831 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.409 -1.909 13.436 1.00 11.68 H new ATOM 755 N LYS A 48 3.161 -3.544 10.857 1.00 10.47 N ATOM 756 CA LYS A 48 3.118 -4.804 10.184 1.00 8.82 C ATOM 757 C LYS A 48 2.824 -4.585 8.740 1.00 7.68 C ATOM 758 O LYS A 48 2.057 -3.716 8.327 1.00 6.47 O ATOM 759 CB LYS A 48 2.230 -5.888 10.819 1.00 9.74 C ATOM 760 CG LYS A 48 2.483 -7.365 10.508 1.00 14.14 C ATOM 761 CD LYS A 48 1.470 -8.199 11.295 1.00 16.32 C ATOM 762 CE LYS A 48 1.758 -9.696 11.423 1.00 20.04 C ATOM 763 NZ LYS A 48 1.661 -10.417 10.134 1.00 23.92 N ATOM 0 H LYS A 48 2.498 -2.859 10.494 1.00 10.47 H new ATOM 0 HA LYS A 48 4.112 -5.237 10.298 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.296 -5.769 11.900 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.200 -5.669 10.537 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.380 -7.551 9.439 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.500 -7.643 10.784 1.00 14.14 H new ATOM 0 HD2 LYS A 48 1.393 -7.781 12.299 1.00 16.32 H new ATOM 0 HD3 LYS A 48 0.494 -8.080 10.825 1.00 16.32 H new ATOM 0 HE2 LYS A 48 2.757 -9.834 11.836 1.00 20.04 H new ATOM 0 HE3 LYS A 48 1.057 -10.136 12.132 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 1.866 -11.425 10.284 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 0.700 -10.313 9.749 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 2.348 -10.020 9.462 1.00 23.92 H new ATOM 777 N GLN A 49 3.468 -5.418 7.903 1.00 8.89 N ATOM 778 CA GLN A 49 3.360 -5.366 6.478 1.00 7.18 C ATOM 779 C GLN A 49 2.134 -6.017 5.934 1.00 8.23 C ATOM 780 O GLN A 49 1.762 -7.143 6.257 1.00 9.70 O ATOM 781 CB GLN A 49 4.635 -5.890 5.797 1.00 11.67 C ATOM 782 CG GLN A 49 4.819 -5.507 4.327 1.00 15.82 C ATOM 783 CD GLN A 49 5.606 -6.566 3.569 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.827 -6.601 3.707 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.889 -7.434 2.806 1.00 20.67 N ATOM 0 H GLN A 49 4.089 -6.157 8.232 1.00 8.89 H new ATOM 0 HA GLN A 49 3.253 -4.309 6.233 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.497 -5.527 6.357 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.642 -6.977 5.872 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.843 -5.374 3.860 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.337 -4.550 4.261 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.875 -7.339 2.742 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.365 -8.180 2.298 1.00 20.67 H new ATOM 794 N LEU A 50 1.355 -5.257 5.144 1.00 6.51 N ATOM 795 CA LEU A 50 0.236 -5.802 4.439 1.00 7.41 C ATOM 796 C LEU A 50 0.726 -6.764 3.411 1.00 8.27 C ATOM 797 O LEU A 50 1.635 -6.532 2.616 1.00 8.34 O ATOM 798 CB LEU A 50 -0.683 -4.727 3.834 1.00 7.13 C ATOM 799 CG LEU A 50 -1.090 -3.536 4.716 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.104 -2.597 4.040 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.809 -3.946 6.013 1.00 8.14 C ATOM 0 H LEU A 50 1.501 -4.259 4.993 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.390 -6.331 5.158 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.191 -4.330 2.946 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.596 -5.220 3.499 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.130 -3.056 4.906 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.349 -1.778 4.716 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.672 -2.194 3.124 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.011 -3.153 3.800 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.066 -3.054 6.584 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.719 -4.494 5.767 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.153 -4.581 6.608 1.00 8.14 H new ATOM 813 N GLU A 51 0.136 -7.971 3.349 1.00 9.43 N ATOM 814 CA GLU A 51 0.550 -8.908 2.351 1.00 11.90 C ATOM 815 C GLU A 51 -0.096 -8.677 1.028 1.00 11.49 C ATOM 816 O GLU A 51 -1.124 -8.010 0.922 1.00 9.88 O ATOM 817 CB GLU A 51 0.300 -10.347 2.833 1.00 16.56 C ATOM 818 CG GLU A 51 0.994 -10.773 4.128 1.00 26.06 C ATOM 819 CD GLU A 51 0.266 -12.057 4.497 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.877 -11.976 5.021 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.834 -13.150 4.231 1.00 33.44 O ATOM 0 H GLU A 51 -0.606 -8.292 3.970 1.00 9.43 H new ATOM 0 HA GLU A 51 1.619 -8.757 2.202 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.774 -10.479 2.964 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.611 -11.029 2.041 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.060 -10.942 3.978 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.897 -10.016 4.906 1.00 26.06 H new ATOM 828 N ASP A 52 0.500 -9.178 -0.068 1.00 12.71 N ATOM 829 CA ASP A 52 0.239 -8.764 -1.412 1.00 16.56 C ATOM 830 C ASP A 52 -1.127 -9.074 -1.920 1.00 15.83 C ATOM 831 O ASP A 52 -1.762 -8.345 -2.680 1.00 17.21 O ATOM 832 CB ASP A 52 1.300 -9.412 -2.317 1.00 21.05 C ATOM 833 CG ASP A 52 2.683 -9.130 -1.750 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.143 -7.968 -1.588 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.361 -10.178 -1.576 1.00 25.82 O ATOM 0 H ASP A 52 1.204 -9.914 -0.013 1.00 12.71 H new ATOM 0 HA ASP A 52 0.292 -7.675 -1.424 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.133 -10.487 -2.381 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.222 -9.016 -3.330 1.00 21.05 H new ATOM 840 N GLY A 53 -1.532 -10.324 -1.634 1.00 15.00 N ATOM 841 CA GLY A 53 -2.792 -10.863 -2.045 1.00 11.77 C ATOM 842 C GLY A 53 -3.924 -10.616 -1.108 1.00 11.10 C ATOM 843 O GLY A 53 -5.012 -11.138 -1.346 1.00 11.25 O ATOM 0 H GLY A 53 -0.964 -10.982 -1.099 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.049 -10.444 -3.018 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.682 -11.939 -2.181 1.00 11.77 H new ATOM 847 N ARG A 54 -3.793 -9.858 -0.005 1.00 8.53 N ATOM 848 CA ARG A 54 -4.902 -9.620 0.865 1.00 9.05 C ATOM 849 C ARG A 54 -5.577 -8.360 0.446 1.00 8.96 C ATOM 850 O ARG A 54 -4.973 -7.563 -0.270 1.00 11.60 O ATOM 851 CB ARG A 54 -4.496 -9.447 2.338 1.00 7.97 C ATOM 852 CG ARG A 54 -3.458 -10.455 2.836 1.00 9.62 C ATOM 853 CD ARG A 54 -3.891 -11.910 3.020 1.00 12.20 C ATOM 854 NE ARG A 54 -2.739 -12.834 3.220 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.131 -13.678 2.336 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.763 -14.001 1.170 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.896 -14.207 2.577 1.00 25.50 N ATOM 0 H ARG A 54 -2.923 -9.411 0.284 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.549 -10.494 0.790 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.101 -8.441 2.476 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.388 -9.528 2.959 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.621 -10.443 2.138 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.080 -10.097 3.793 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.560 -11.980 3.878 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.459 -12.229 2.146 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.345 -12.836 4.161 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.683 -13.612 0.964 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.315 -14.631 0.505 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -0.401 -13.974 3.438 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.468 -14.835 1.896 1.00 25.50 H new ATOM 871 N THR A 55 -6.847 -8.166 0.845 1.00 9.05 N ATOM 872 CA THR A 55 -7.490 -6.908 0.623 1.00 9.03 C ATOM 873 C THR A 55 -7.223 -5.937 1.721 1.00 8.15 C ATOM 874 O THR A 55 -6.652 -6.253 2.764 1.00 5.91 O ATOM 875 CB THR A 55 -8.960 -7.099 0.395 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.590 -7.626 1.554 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.381 -8.070 -0.721 1.00 11.71 C ATOM 0 H THR A 55 -7.421 -8.867 1.314 1.00 9.05 H new ATOM 0 HA THR A 55 -7.061 -6.474 -0.280 1.00 9.03 H new ATOM 0 HB THR A 55 -9.263 -6.090 0.116 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.391 -7.100 1.759 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.469 -8.112 -0.776 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.983 -7.723 -1.675 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.990 -9.064 -0.505 1.00 11.71 H new ATOM 885 N LEU A 56 -7.632 -4.673 1.513 1.00 6.91 N ATOM 886 CA LEU A 56 -7.613 -3.636 2.498 1.00 8.29 C ATOM 887 C LEU A 56 -8.709 -3.949 3.457 1.00 8.05 C ATOM 888 O LEU A 56 -8.530 -3.775 4.662 1.00 10.17 O ATOM 889 CB LEU A 56 -7.965 -2.306 1.811 1.00 6.60 C ATOM 890 CG LEU A 56 -6.992 -1.677 0.799 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.812 -0.832 -0.189 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.933 -0.829 1.523 1.00 9.85 C ATOM 0 H LEU A 56 -7.994 -4.358 0.613 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.641 -3.566 2.987 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.917 -2.449 1.299 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.133 -1.570 2.598 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.456 -2.454 0.254 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.144 -0.374 -0.918 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.530 -1.470 -0.705 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.345 -0.052 0.355 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.254 -0.392 0.791 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.424 -0.033 2.082 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.369 -1.460 2.210 1.00 9.85 H new ATOM 904 N SER A 57 -9.835 -4.534 3.012 1.00 8.92 N ATOM 905 CA SER A 57 -10.918 -4.999 3.821 1.00 9.00 C ATOM 906 C SER A 57 -10.741 -6.133 4.771 1.00 9.44 C ATOM 907 O SER A 57 -11.586 -6.373 5.632 1.00 10.91 O ATOM 908 CB SER A 57 -12.187 -5.362 3.030 1.00 10.32 C ATOM 909 OG SER A 57 -11.938 -6.515 2.240 1.00 13.59 O ATOM 0 H SER A 57 -9.999 -4.693 2.018 1.00 8.92 H new ATOM 0 HA SER A 57 -10.988 -4.091 4.419 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.014 -5.549 3.715 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.482 -4.528 2.393 1.00 10.32 H new ATOM 0 HG SER A 57 -12.746 -6.747 1.737 1.00 13.59 H new ATOM 915 N ASP A 58 -9.573 -6.798 4.714 1.00 9.11 N ATOM 916 CA ASP A 58 -9.273 -7.952 5.504 1.00 7.91 C ATOM 917 C ASP A 58 -8.782 -7.524 6.844 1.00 9.12 C ATOM 918 O ASP A 58 -9.194 -7.928 7.930 1.00 8.61 O ATOM 919 CB ASP A 58 -8.240 -8.677 4.626 1.00 8.41 C ATOM 920 CG ASP A 58 -8.124 -10.141 5.027 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.996 -10.938 4.589 1.00 10.05 O ATOM 922 OD2 ASP A 58 -7.195 -10.467 5.814 1.00 11.70 O ATOM 0 H ASP A 58 -8.810 -6.522 4.096 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.109 -8.610 5.741 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.531 -8.604 3.578 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.269 -8.191 4.722 1.00 8.41 H new ATOM 927 N TYR A 59 -7.917 -6.494 6.807 1.00 7.97 N ATOM 928 CA TYR A 59 -7.315 -5.818 7.914 1.00 8.45 C ATOM 929 C TYR A 59 -8.247 -4.857 8.568 1.00 10.98 C ATOM 930 O TYR A 59 -7.865 -4.278 9.583 1.00 12.95 O ATOM 931 CB TYR A 59 -6.005 -5.192 7.407 1.00 7.94 C ATOM 932 CG TYR A 59 -4.995 -6.202 6.984 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.027 -6.611 7.871 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.798 -6.513 5.659 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.040 -7.466 7.442 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.738 -7.257 5.197 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.841 -7.755 6.113 1.00 6.76 C ATOM 938 OH TYR A 59 -1.740 -8.565 5.761 1.00 7.63 O ATOM 0 H TYR A 59 -7.612 -6.099 5.917 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.080 -6.517 8.716 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.226 -4.535 6.566 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.579 -4.570 8.194 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.042 -6.264 8.894 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.518 -6.152 4.939 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.397 -7.928 8.176 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.613 -7.446 4.141 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.045 -9.484 5.609 1.00 7.63 H new ATOM 948 N ASN A 60 -9.365 -4.560 7.881 1.00 12.38 N ATOM 949 CA ASN A 60 -10.327 -3.565 8.240 1.00 13.94 C ATOM 950 C ASN A 60 -9.775 -2.182 8.200 1.00 14.16 C ATOM 951 O ASN A 60 -9.881 -1.392 9.137 1.00 14.26 O ATOM 952 CB ASN A 60 -10.979 -3.812 9.611 1.00 19.23 C ATOM 953 CG ASN A 60 -11.808 -5.088 9.575 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.227 -5.575 8.526 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.134 -5.698 10.746 1.00 24.09 N ATOM 0 H ASN A 60 -9.612 -5.047 7.019 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.099 -3.655 7.476 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.210 -3.891 10.379 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.612 -2.966 9.879 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.712 -6.538 10.740 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.800 -5.315 11.631 1.00 24.09 H new ATOM 962 N ILE A 61 -9.140 -1.815 7.073 1.00 11.08 N ATOM 963 CA ILE A 61 -8.536 -0.548 6.800 1.00 11.78 C ATOM 964 C ILE A 61 -9.650 0.304 6.298 1.00 13.74 C ATOM 965 O ILE A 61 -10.602 -0.170 5.680 1.00 14.60 O ATOM 966 CB ILE A 61 -7.325 -0.590 5.915 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.264 -1.422 6.654 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.794 0.821 5.609 1.00 13.29 C ATOM 969 CD1 ILE A 61 -4.985 -1.573 5.832 1.00 11.42 C ATOM 0 H ILE A 61 -9.042 -2.459 6.288 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.091 -0.129 7.702 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.577 -1.036 4.953 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.029 -0.948 7.607 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.669 -2.408 6.880 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.917 0.748 4.966 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.568 1.399 5.104 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.521 1.317 6.540 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.262 -2.167 6.390 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.214 -2.072 4.890 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.565 -0.588 5.628 1.00 11.42 H new ATOM 981 N GLN A 62 -9.725 1.576 6.730 1.00 13.97 N ATOM 982 CA GLN A 62 -10.811 2.438 6.380 1.00 15.52 C ATOM 983 C GLN A 62 -10.412 3.536 5.456 1.00 13.94 C ATOM 984 O GLN A 62 -9.233 3.775 5.200 1.00 12.15 O ATOM 985 CB GLN A 62 -11.364 3.049 7.679 1.00 19.53 C ATOM 986 CG GLN A 62 -11.855 1.923 8.590 1.00 26.38 C ATOM 987 CD GLN A 62 -12.530 2.424 9.859 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.014 3.286 10.569 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.706 1.772 10.066 1.00 32.71 N ATOM 0 H GLN A 62 -9.024 2.011 7.329 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.559 1.843 5.855 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -10.590 3.629 8.181 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.181 3.735 7.454 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.556 1.298 8.037 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.010 1.291 8.862 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.026 1.072 9.396 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.268 1.983 10.891 1.00 32.71 H new ATOM 998 N LYS A 63 -11.410 4.245 4.899 1.00 11.73 N ATOM 999 CA LYS A 63 -11.161 5.399 4.092 1.00 11.97 C ATOM 1000 C LYS A 63 -10.584 6.514 4.894 1.00 10.41 C ATOM 1001 O LYS A 63 -10.818 6.594 6.099 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.389 5.906 3.318 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.651 6.214 4.126 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.929 6.234 3.286 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.150 6.647 4.112 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.374 6.374 3.325 1.00 25.97 N ATOM 0 H LYS A 63 -12.398 4.016 5.009 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.436 5.063 3.350 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.101 6.812 2.785 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.644 5.160 2.565 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.757 5.470 4.915 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.532 7.181 4.614 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.804 6.925 2.452 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.098 5.246 2.858 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.174 6.095 5.051 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.093 7.705 4.366 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.211 6.651 3.877 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.347 6.920 2.440 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.426 5.359 3.104 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.855 7.414 4.210 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.063 8.434 4.825 1.00 10.94 C ATOM 1022 C GLU A 64 -8.077 8.001 5.854 1.00 9.74 C ATOM 1023 O GLU A 64 -7.608 8.796 6.667 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.980 9.602 5.227 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.679 10.239 4.024 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.502 11.473 4.364 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.538 11.313 5.063 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -11.158 12.561 3.828 1.00 31.72 O ATOM 0 H GLU A 64 -9.816 7.432 3.191 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.359 8.787 4.071 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.731 9.244 5.932 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.392 10.360 5.745 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.927 10.510 3.282 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.330 9.497 3.561 1.00 24.16 H new ATOM 1035 N SER A 65 -7.629 6.737 5.750 1.00 6.85 N ATOM 1036 CA SER A 65 -6.532 6.232 6.516 1.00 6.90 C ATOM 1037 C SER A 65 -5.248 6.412 5.782 1.00 4.72 C ATOM 1038 O SER A 65 -5.223 6.555 4.561 1.00 3.91 O ATOM 1039 CB SER A 65 -6.781 4.754 6.860 1.00 7.28 C ATOM 1040 OG SER A 65 -6.048 4.134 7.907 1.00 10.56 O ATOM 0 H SER A 65 -8.039 6.049 5.118 1.00 6.85 H new ATOM 0 HA SER A 65 -6.454 6.795 7.446 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.839 4.651 7.101 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.603 4.176 5.953 1.00 7.28 H new ATOM 0 HG SER A 65 -6.329 3.199 7.994 1.00 10.56 H new ATOM 1046 N THR A 66 -4.086 6.550 6.446 1.00 4.48 N ATOM 1047 CA THR A 66 -2.745 6.726 5.981 1.00 3.80 C ATOM 1048 C THR A 66 -1.895 5.517 6.173 1.00 4.60 C ATOM 1049 O THR A 66 -1.614 5.166 7.318 1.00 5.33 O ATOM 1050 CB THR A 66 -1.949 7.829 6.612 1.00 2.85 C ATOM 1051 OG1 THR A 66 -2.766 8.989 6.682 1.00 2.15 O ATOM 1052 CG2 THR A 66 -0.689 8.350 5.900 1.00 3.40 C ATOM 0 H THR A 66 -4.097 6.535 7.466 1.00 4.48 H new ATOM 0 HA THR A 66 -2.941 6.964 4.935 1.00 3.80 H new ATOM 0 HB THR A 66 -1.629 7.361 7.543 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.261 9.721 7.094 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.238 9.145 6.494 1.00 3.40 H new ATOM 0 HG22 THR A 66 0.025 7.535 5.782 1.00 3.40 H new ATOM 0 HG23 THR A 66 -0.960 8.740 4.919 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.313 4.938 5.108 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.397 3.842 5.186 1.00 3.85 C ATOM 1062 C LEU A 67 0.977 4.416 5.123 1.00 3.80 C ATOM 1063 O LEU A 67 1.228 5.575 4.798 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.555 2.779 4.086 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.009 2.517 3.658 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.068 1.449 2.553 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.020 2.192 4.770 1.00 8.12 C ATOM 0 H LEU A 67 -1.488 5.247 4.152 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.602 3.314 6.117 1.00 3.85 H new ATOM 0 HB2 LEU A 67 0.017 3.090 3.212 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.118 1.844 4.436 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.338 3.487 3.285 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.106 1.280 2.266 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.503 1.791 1.686 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.638 0.518 2.923 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.004 2.030 4.331 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.705 1.291 5.297 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.069 3.024 5.472 1.00 8.12 H new ATOM 1079 N HIS A 68 2.037 3.677 5.498 1.00 2.94 N ATOM 1080 CA HIS A 68 3.398 4.101 5.391 1.00 4.17 C ATOM 1081 C HIS A 68 4.133 3.163 4.497 1.00 5.32 C ATOM 1082 O HIS A 68 4.015 1.940 4.569 1.00 7.70 O ATOM 1083 CB HIS A 68 4.077 4.180 6.768 1.00 5.57 C ATOM 1084 CG HIS A 68 5.375 4.921 6.892 1.00 9.95 C ATOM 1085 ND1 HIS A 68 5.780 5.893 5.999 1.00 13.74 N ATOM 1086 CD2 HIS A 68 6.396 4.783 7.780 1.00 12.79 C ATOM 1087 CE1 HIS A 68 6.976 6.362 6.443 1.00 14.75 C ATOM 1088 NE2 HIS A 68 7.400 5.686 7.495 1.00 16.30 N ATOM 0 H HIS A 68 1.940 2.742 5.894 1.00 2.94 H new ATOM 0 HA HIS A 68 3.418 5.105 4.966 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.369 4.637 7.459 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.245 3.160 7.112 1.00 5.57 H new ATOM 0 HD2 HIS A 68 6.418 4.070 8.591 1.00 12.79 H new ATOM 0 HE1 HIS A 68 7.512 7.184 5.992 1.00 14.75 H new ATOM 0 HE2 HIS A 68 8.283 5.806 7.992 1.00 16.30 H new ATOM 1096 N LEU A 69 4.840 3.736 3.507 1.00 5.29 N ATOM 1097 CA LEU A 69 5.638 3.100 2.505 1.00 3.97 C ATOM 1098 C LEU A 69 7.096 3.256 2.770 1.00 5.07 C ATOM 1099 O LEU A 69 7.662 4.340 2.895 1.00 4.34 O ATOM 1100 CB LEU A 69 5.239 3.631 1.118 1.00 6.08 C ATOM 1101 CG LEU A 69 6.101 3.223 -0.089 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.825 1.776 -0.530 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.789 4.008 -1.374 1.00 6.87 C ATOM 0 H LEU A 69 4.852 4.750 3.400 1.00 5.29 H new ATOM 0 HA LEU A 69 5.445 2.028 2.533 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.216 3.312 0.920 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.229 4.720 1.168 1.00 6.08 H new ATOM 0 HG LEU A 69 7.113 3.401 0.274 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.455 1.530 -1.385 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.048 1.096 0.293 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.777 1.675 -0.811 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.438 3.662 -2.178 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.748 3.849 -1.654 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.960 5.071 -1.202 1.00 6.87 H new ATOM 1115 N VAL A 70 7.809 2.127 2.936 1.00 4.29 N ATOM 1116 CA VAL A 70 9.239 2.093 2.968 1.00 6.26 C ATOM 1117 C VAL A 70 9.770 1.048 2.049 1.00 9.22 C ATOM 1118 O VAL A 70 9.213 0.495 1.102 1.00 9.36 O ATOM 1119 CB VAL A 70 9.778 1.863 4.348 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.433 2.996 5.328 1.00 9.76 C ATOM 1121 CG2 VAL A 70 9.261 0.539 4.935 1.00 8.54 C ATOM 0 H VAL A 70 7.378 1.210 3.051 1.00 4.29 H new ATOM 0 HA VAL A 70 9.574 3.076 2.636 1.00 6.26 H new ATOM 0 HB VAL A 70 10.861 1.828 4.232 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.852 2.769 6.308 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.852 3.933 4.963 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.350 3.090 5.409 1.00 9.76 H new ATOM 0 HG21 VAL A 70 9.669 0.401 5.936 1.00 8.54 H new ATOM 0 HG22 VAL A 70 8.173 0.565 4.988 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.574 -0.288 4.298 1.00 8.54 H new ATOM 1131 N LEU A 71 11.026 0.621 2.270 1.00 12.71 N ATOM 1132 CA LEU A 71 11.742 -0.197 1.341 1.00 16.06 C ATOM 1133 C LEU A 71 11.564 -1.653 1.605 1.00 18.09 C ATOM 1134 O LEU A 71 11.560 -2.032 2.775 1.00 19.26 O ATOM 1135 CB LEU A 71 13.241 0.106 1.504 1.00 17.10 C ATOM 1136 CG LEU A 71 14.106 -0.398 0.337 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.585 0.167 -0.995 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.529 0.169 0.474 1.00 17.51 C ATOM 0 H LEU A 71 11.555 0.849 3.112 1.00 12.71 H new ATOM 0 HA LEU A 71 11.363 0.025 0.344 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.376 1.183 1.605 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.595 -0.348 2.429 1.00 17.10 H new ATOM 0 HG LEU A 71 14.082 -1.488 0.356 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.206 -0.198 -1.813 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.556 -0.156 -1.149 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.623 1.256 -0.968 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.144 -0.187 -0.353 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.490 1.258 0.454 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.963 -0.161 1.418 1.00 17.51 H new