USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= -0.479 X(o=-0.48,f=-0.62) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.144) USER MOD Set 2.1: A 7 THR OG1 : rot 143:sc= 1.44 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 1.07 USER MOD Single : A 1 MET CE :methyl -164:sc= 0 (180deg=-0.0578) USER MOD Single : A 1 MET N :NH3+ 178:sc= 1.29 (180deg=1.23) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 1.25 (180deg=0.673) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -84:sc= 0.0462 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0181 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 1.72 (180deg=1.21) USER MOD Single : A 31 GLN : amide:sc= -0.644 K(o=-0.64,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.00504) USER MOD Single : A 40 GLN : amide:sc= -0.0223 X(o=-0.022,f=-0.22) USER MOD Single : A 41 GLN : amide:sc= 1.03 K(o=1,f=-2.9) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -77:sc= 1.16 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.267 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 165:sc= 1.33 (180deg=0.855) USER MOD Single : A 65 SER OG : rot 92:sc= 1.25 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.732 -6.984 -5.079 1.00 9.67 N ATOM 2 CA MET A 1 11.532 -7.431 -3.666 1.00 10.38 C ATOM 3 C MET A 1 10.180 -7.841 -3.216 1.00 9.62 C ATOM 4 O MET A 1 9.171 -7.448 -3.820 1.00 9.62 O ATOM 5 CB MET A 1 12.166 -6.321 -2.696 1.00 13.77 C ATOM 6 CG MET A 1 11.376 -5.046 -2.607 1.00 16.29 C ATOM 7 SD MET A 1 12.202 -3.803 -1.513 1.00 17.17 S ATOM 8 CE MET A 1 10.819 -2.591 -1.497 1.00 16.11 C ATOM 0 H1 MET A 1 12.724 -6.702 -5.217 1.00 9.67 H new ATOM 0 H2 MET A 1 11.501 -7.765 -5.726 1.00 9.67 H new ATOM 0 H3 MET A 1 11.111 -6.174 -5.278 1.00 9.67 H new ATOM 0 HA MET A 1 12.047 -8.391 -3.616 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.263 -6.744 -1.696 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.173 -6.086 -3.042 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.250 -4.626 -3.605 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.379 -5.262 -2.224 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.182 -1.629 -1.135 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.426 -2.474 -2.507 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.028 -2.951 -0.839 1.00 16.11 H new ATOM 20 N GLN A 2 10.110 -8.573 -2.151 1.00 9.27 N ATOM 21 CA GLN A 2 8.871 -9.058 -1.513 1.00 9.07 C ATOM 22 C GLN A 2 8.399 -8.137 -0.406 1.00 8.72 C ATOM 23 O GLN A 2 9.262 -7.653 0.333 1.00 8.22 O ATOM 24 CB GLN A 2 9.112 -10.485 -0.967 1.00 14.46 C ATOM 25 CG GLN A 2 7.854 -11.041 -0.308 1.00 17.01 C ATOM 26 CD GLN A 2 7.796 -12.566 -0.171 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.166 -13.125 0.884 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.291 -13.288 -1.209 1.00 19.49 N ATOM 0 H GLN A 2 10.947 -8.880 -1.655 1.00 9.27 H new ATOM 0 HA GLN A 2 8.082 -9.074 -2.264 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.421 -11.142 -1.781 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.928 -10.468 -0.244 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.761 -10.601 0.685 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.989 -10.713 -0.884 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.994 -12.815 -2.062 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.210 -14.302 -1.133 1.00 19.49 H new ATOM 37 N ILE A 3 7.073 -7.852 -0.308 1.00 5.87 N ATOM 38 CA ILE A 3 6.470 -7.063 0.732 1.00 5.07 C ATOM 39 C ILE A 3 5.141 -7.561 1.082 1.00 4.01 C ATOM 40 O ILE A 3 4.519 -8.298 0.302 1.00 4.61 O ATOM 41 CB ILE A 3 6.321 -5.615 0.431 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.392 -5.360 -0.799 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.714 -4.917 0.228 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.865 -3.914 -0.737 1.00 10.83 C ATOM 0 H ILE A 3 6.394 -8.191 -0.989 1.00 5.87 H new ATOM 0 HA ILE A 3 7.178 -7.165 1.555 1.00 5.07 H new ATOM 0 HB ILE A 3 5.842 -5.168 1.302 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.942 -5.521 -1.726 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.560 -6.065 -0.795 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.563 -3.860 0.010 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.308 -5.019 1.136 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.239 -5.388 -0.603 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.215 -3.727 -1.592 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.302 -3.771 0.185 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.705 -3.219 -0.760 1.00 10.83 H new ATOM 56 N PHE A 4 4.558 -7.225 2.193 1.00 4.55 N ATOM 57 CA PHE A 4 3.422 -7.870 2.853 1.00 4.68 C ATOM 58 C PHE A 4 2.392 -6.880 3.244 1.00 5.30 C ATOM 59 O PHE A 4 2.706 -5.920 3.932 1.00 5.58 O ATOM 60 CB PHE A 4 3.781 -8.695 4.119 1.00 4.83 C ATOM 61 CG PHE A 4 4.820 -9.703 4.050 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.872 -10.598 2.934 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.797 -9.884 5.075 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.894 -11.565 2.853 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.793 -10.787 4.997 1.00 10.61 C ATOM 66 CZ PHE A 4 6.844 -11.612 3.892 1.00 8.90 C ATOM 0 H PHE A 4 4.884 -6.418 2.724 1.00 4.55 H new ATOM 0 HA PHE A 4 3.048 -8.563 2.100 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.065 -7.988 4.898 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.869 -9.190 4.454 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.128 -10.532 2.154 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.734 -9.265 5.958 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.947 -12.249 2.019 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.533 -10.864 5.780 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.650 -12.327 3.820 1.00 8.90 H new ATOM 76 N VAL A 5 1.146 -7.081 2.808 1.00 4.44 N ATOM 77 CA VAL A 5 0.092 -6.040 3.030 1.00 3.87 C ATOM 78 C VAL A 5 -1.042 -6.590 3.944 1.00 4.93 C ATOM 79 O VAL A 5 -1.518 -7.695 3.807 1.00 6.84 O ATOM 80 CB VAL A 5 -0.429 -5.517 1.681 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.409 -4.334 1.886 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.747 -4.949 0.833 1.00 9.13 C ATOM 0 H VAL A 5 0.831 -7.917 2.315 1.00 4.44 H new ATOM 0 HA VAL A 5 0.528 -5.191 3.556 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.920 -6.355 1.187 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.763 -3.983 0.917 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.258 -4.664 2.484 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.896 -3.522 2.401 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.365 -4.582 -0.120 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.223 -4.130 1.373 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.478 -5.737 0.651 1.00 9.13 H new ATOM 92 N LYS A 6 -1.425 -5.799 4.979 1.00 6.04 N ATOM 93 CA LYS A 6 -2.107 -6.284 6.161 1.00 6.12 C ATOM 94 C LYS A 6 -3.384 -5.499 6.429 1.00 6.57 C ATOM 95 O LYS A 6 -3.456 -4.223 6.422 1.00 5.76 O ATOM 96 CB LYS A 6 -1.195 -6.300 7.389 1.00 7.45 C ATOM 97 CG LYS A 6 -1.846 -7.147 8.511 1.00 11.12 C ATOM 98 CD LYS A 6 -0.858 -7.577 9.631 1.00 14.54 C ATOM 99 CE LYS A 6 -1.295 -8.737 10.599 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.289 -8.154 11.557 1.00 20.55 N ATOM 0 H LYS A 6 -1.256 -4.793 4.996 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.388 -7.318 5.961 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.222 -6.714 7.126 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.024 -5.282 7.741 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.660 -6.576 8.958 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.288 -8.039 8.068 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.077 -7.874 9.155 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.641 -6.699 10.239 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.736 -9.561 10.039 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.434 -9.139 11.133 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.606 -8.891 12.219 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.845 -7.378 12.089 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.107 -7.788 11.029 1.00 20.55 H new ATOM 114 N THR A 7 -4.497 -6.227 6.662 1.00 7.41 N ATOM 115 CA THR A 7 -5.828 -5.653 6.632 1.00 7.48 C ATOM 116 C THR A 7 -6.407 -5.638 8.064 1.00 8.75 C ATOM 117 O THR A 7 -5.912 -6.330 8.937 1.00 8.58 O ATOM 118 CB THR A 7 -6.803 -6.437 5.753 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.127 -7.711 6.375 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.151 -6.682 4.403 1.00 9.17 C ATOM 0 H THR A 7 -4.482 -7.225 6.874 1.00 7.41 H new ATOM 0 HA THR A 7 -5.723 -4.651 6.216 1.00 7.48 H new ATOM 0 HB THR A 7 -7.723 -5.865 5.629 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.071 -7.922 6.216 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.835 -7.241 3.765 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.915 -5.727 3.934 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.234 -7.255 4.540 1.00 9.17 H new ATOM 128 N LEU A 8 -7.488 -4.917 8.401 1.00 9.84 N ATOM 129 CA LEU A 8 -8.228 -5.019 9.589 1.00 14.15 C ATOM 130 C LEU A 8 -9.253 -6.170 9.608 1.00 17.37 C ATOM 131 O LEU A 8 -9.979 -6.391 10.612 1.00 17.01 O ATOM 132 CB LEU A 8 -8.974 -3.712 9.982 1.00 16.63 C ATOM 133 CG LEU A 8 -8.265 -2.336 9.783 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.007 -1.129 10.358 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.856 -2.297 10.460 1.00 18.59 C ATOM 0 H LEU A 8 -7.865 -4.204 7.777 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.449 -5.229 10.322 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.906 -3.685 9.417 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.242 -3.793 11.035 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.220 -2.258 8.697 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.431 -0.223 10.167 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.985 -1.044 9.885 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.134 -1.258 11.433 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.400 -1.321 10.296 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.962 -2.472 11.531 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.222 -3.071 10.026 1.00 18.59 H new ATOM 147 N THR A 9 -9.329 -6.889 8.498 1.00 18.33 N ATOM 148 CA THR A 9 -10.281 -8.058 8.265 1.00 19.24 C ATOM 149 C THR A 9 -9.611 -9.422 8.633 1.00 19.48 C ATOM 150 O THR A 9 -10.212 -10.458 8.381 1.00 23.14 O ATOM 151 CB THR A 9 -10.762 -8.233 6.857 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.726 -8.373 5.872 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.496 -6.952 6.484 1.00 19.70 C ATOM 0 H THR A 9 -8.733 -6.703 7.692 1.00 18.33 H new ATOM 0 HA THR A 9 -11.127 -7.800 8.903 1.00 19.24 H new ATOM 0 HB THR A 9 -11.357 -9.146 6.847 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.130 -8.483 4.986 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.867 -7.030 5.462 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.334 -6.802 7.164 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.812 -6.106 6.558 1.00 19.70 H new ATOM 161 N GLY A 10 -8.371 -9.461 9.243 1.00 19.43 N ATOM 162 CA GLY A 10 -7.665 -10.650 9.644 1.00 18.74 C ATOM 163 C GLY A 10 -7.117 -11.310 8.427 1.00 17.62 C ATOM 164 O GLY A 10 -7.251 -12.540 8.383 1.00 19.74 O ATOM 0 H GLY A 10 -7.852 -8.610 9.458 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.859 -10.397 10.333 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.335 -11.328 10.173 1.00 18.74 H new ATOM 168 N LYS A 11 -6.553 -10.575 7.435 1.00 13.56 N ATOM 169 CA LYS A 11 -5.908 -11.132 6.300 1.00 11.91 C ATOM 170 C LYS A 11 -4.621 -10.508 6.112 1.00 10.18 C ATOM 171 O LYS A 11 -4.356 -9.381 6.481 1.00 9.10 O ATOM 172 CB LYS A 11 -6.801 -10.938 4.984 1.00 13.43 C ATOM 173 CG LYS A 11 -6.449 -11.891 3.829 1.00 16.69 C ATOM 174 CD LYS A 11 -7.276 -11.751 2.578 1.00 17.92 C ATOM 175 CE LYS A 11 -6.943 -12.812 1.469 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.896 -12.609 0.344 1.00 21.93 N ATOM 0 H LYS A 11 -6.554 -9.555 7.437 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.773 -12.200 6.472 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.849 -11.078 5.248 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.695 -9.911 4.636 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.402 -11.740 3.567 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.543 -12.916 4.189 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.331 -11.834 2.841 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.128 -10.752 2.167 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.915 -12.695 1.125 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.033 -13.822 1.868 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.534 -13.084 -0.508 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.822 -13.010 0.597 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.999 -11.591 0.156 1.00 21.93 H new ATOM 190 N THR A 12 -3.663 -11.270 5.556 1.00 9.63 N ATOM 191 CA THR A 12 -2.302 -10.775 5.229 1.00 9.85 C ATOM 192 C THR A 12 -2.135 -11.312 3.876 1.00 11.66 C ATOM 193 O THR A 12 -2.428 -12.432 3.565 1.00 12.33 O ATOM 194 CB THR A 12 -1.166 -11.261 6.088 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.395 -10.898 7.422 1.00 10.91 O ATOM 196 CG2 THR A 12 0.131 -10.571 5.656 1.00 9.63 C ATOM 0 H THR A 12 -3.805 -12.251 5.317 1.00 9.63 H new ATOM 0 HA THR A 12 -2.252 -9.695 5.369 1.00 9.85 H new ATOM 0 HB THR A 12 -1.091 -12.343 5.984 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.655 -11.217 7.980 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.955 -10.922 6.278 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.338 -10.807 4.612 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.025 -9.492 5.770 1.00 9.63 H new ATOM 204 N ILE A 13 -1.686 -10.507 2.963 1.00 10.42 N ATOM 205 CA ILE A 13 -1.443 -10.838 1.562 1.00 11.84 C ATOM 206 C ILE A 13 0.032 -10.486 1.187 1.00 10.55 C ATOM 207 O ILE A 13 0.657 -9.740 1.910 1.00 11.92 O ATOM 208 CB ILE A 13 -2.436 -10.173 0.572 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.547 -8.651 0.799 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.795 -10.885 0.647 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.177 -7.906 -0.403 1.00 16.46 C ATOM 0 H ILE A 13 -1.460 -9.535 3.174 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.611 -11.910 1.463 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.051 -10.288 -0.441 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.147 -8.465 1.690 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.554 -8.244 0.992 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.490 -10.416 -0.049 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.671 -11.935 0.383 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.190 -10.810 1.660 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.228 -6.840 -0.184 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.565 -8.065 -1.291 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.182 -8.288 -0.582 1.00 16.46 H new ATOM 223 N THR A 14 0.502 -11.073 0.082 1.00 9.39 N ATOM 224 CA THR A 14 1.898 -10.851 -0.370 1.00 9.63 C ATOM 225 C THR A 14 1.996 -10.363 -1.762 1.00 11.20 C ATOM 226 O THR A 14 1.488 -10.917 -2.737 1.00 11.63 O ATOM 227 CB THR A 14 2.673 -12.136 -0.262 1.00 10.38 C ATOM 228 OG1 THR A 14 2.656 -12.608 1.034 1.00 16.30 O ATOM 229 CG2 THR A 14 4.162 -11.927 -0.543 1.00 11.66 C ATOM 0 H THR A 14 -0.044 -11.696 -0.513 1.00 9.39 H new ATOM 0 HA THR A 14 2.310 -10.078 0.279 1.00 9.63 H new ATOM 0 HB THR A 14 2.207 -12.814 -0.977 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.363 -12.169 1.551 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.686 -12.879 -0.455 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.290 -11.534 -1.552 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.572 -11.219 0.177 1.00 11.66 H new ATOM 237 N LEU A 15 2.698 -9.245 -1.973 1.00 8.29 N ATOM 238 CA LEU A 15 2.876 -8.717 -3.325 1.00 9.03 C ATOM 239 C LEU A 15 4.347 -8.886 -3.678 1.00 8.59 C ATOM 240 O LEU A 15 5.158 -9.424 -2.897 1.00 7.79 O ATOM 241 CB LEU A 15 2.614 -7.201 -3.303 1.00 11.08 C ATOM 242 CG LEU A 15 1.296 -6.622 -2.761 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.399 -5.133 -2.572 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.150 -7.092 -3.677 1.00 15.27 C ATOM 0 H LEU A 15 3.145 -8.698 -1.237 1.00 8.29 H new ATOM 0 HA LEU A 15 2.210 -9.224 -4.023 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.420 -6.748 -2.726 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.718 -6.846 -4.328 1.00 11.08 H new ATOM 0 HG LEU A 15 1.075 -6.997 -1.762 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.454 -4.749 -2.188 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.196 -4.911 -1.863 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.622 -4.659 -3.528 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.796 -6.692 -3.311 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.326 -6.735 -4.692 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.108 -8.181 -3.677 1.00 15.27 H new ATOM 256 N GLU A 16 4.684 -8.429 -4.914 1.00 11.04 N ATOM 257 CA GLU A 16 6.073 -8.234 -5.342 1.00 11.50 C ATOM 258 C GLU A 16 6.230 -6.878 -5.950 1.00 10.13 C ATOM 259 O GLU A 16 5.479 -6.459 -6.864 1.00 9.83 O ATOM 260 CB GLU A 16 6.546 -9.333 -6.227 1.00 17.22 C ATOM 261 CG GLU A 16 8.113 -9.532 -6.222 1.00 23.33 C ATOM 262 CD GLU A 16 8.442 -10.729 -7.119 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.239 -10.557 -8.342 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.870 -11.813 -6.676 1.00 28.86 O ATOM 0 H GLU A 16 3.996 -8.190 -5.629 1.00 11.04 H new ATOM 0 HA GLU A 16 6.720 -8.278 -4.466 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.071 -10.264 -5.919 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.219 -9.131 -7.247 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.612 -8.634 -6.587 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.472 -9.706 -5.208 1.00 23.33 H new ATOM 271 N VAL A 17 7.330 -6.147 -5.580 1.00 8.99 N ATOM 272 CA VAL A 17 7.483 -4.723 -5.916 1.00 8.85 C ATOM 273 C VAL A 17 8.929 -4.504 -6.295 1.00 8.04 C ATOM 274 O VAL A 17 9.743 -5.426 -6.062 1.00 8.99 O ATOM 275 CB VAL A 17 7.007 -3.920 -4.685 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.451 -3.993 -4.436 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.810 -4.299 -3.389 1.00 10.54 C ATOM 0 H VAL A 17 8.112 -6.535 -5.051 1.00 8.99 H new ATOM 0 HA VAL A 17 6.886 -4.391 -6.765 1.00 8.85 H new ATOM 0 HB VAL A 17 7.223 -2.879 -4.925 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.196 -3.404 -3.555 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.925 -3.595 -5.303 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.156 -5.030 -4.277 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.442 -3.711 -2.548 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.677 -5.360 -3.176 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.869 -4.090 -3.543 1.00 10.54 H new ATOM 287 N GLU A 18 9.319 -3.317 -6.701 1.00 7.29 N ATOM 288 CA GLU A 18 10.671 -2.835 -6.640 1.00 7.08 C ATOM 289 C GLU A 18 10.667 -1.624 -5.703 1.00 6.45 C ATOM 290 O GLU A 18 9.618 -1.018 -5.564 1.00 5.28 O ATOM 291 CB GLU A 18 11.321 -2.416 -8.045 1.00 10.28 C ATOM 292 CG GLU A 18 11.400 -3.600 -8.954 1.00 12.65 C ATOM 293 CD GLU A 18 12.555 -4.522 -8.486 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.380 -4.218 -7.602 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.625 -5.637 -9.061 1.00 18.17 O ATOM 0 H GLU A 18 8.672 -2.636 -7.099 1.00 7.29 H new ATOM 0 HA GLU A 18 11.290 -3.660 -6.287 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.724 -1.631 -8.510 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.318 -2.005 -7.884 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.456 -4.145 -8.944 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.570 -3.275 -9.981 1.00 12.65 H new ATOM 302 N PRO A 19 11.667 -1.202 -4.972 1.00 7.24 N ATOM 303 CA PRO A 19 11.634 -0.061 -4.122 1.00 7.07 C ATOM 304 C PRO A 19 11.374 1.257 -4.841 1.00 6.65 C ATOM 305 O PRO A 19 10.996 2.205 -4.178 1.00 6.37 O ATOM 306 CB PRO A 19 13.050 -0.106 -3.466 1.00 7.61 C ATOM 307 CG PRO A 19 14.059 -0.820 -4.387 1.00 8.16 C ATOM 308 CD PRO A 19 13.089 -1.784 -5.083 1.00 7.49 C ATOM 0 HA PRO A 19 10.806 -0.099 -3.414 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.393 0.908 -3.261 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.996 -0.624 -2.508 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.552 -0.140 -5.082 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.845 -1.336 -3.835 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.366 -1.912 -6.129 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.134 -2.769 -4.618 1.00 7.49 H new ATOM 316 N SER A 20 11.486 1.335 -6.191 1.00 6.80 N ATOM 317 CA SER A 20 11.254 2.578 -6.947 1.00 6.28 C ATOM 318 C SER A 20 9.835 2.685 -7.526 1.00 8.45 C ATOM 319 O SER A 20 9.441 3.696 -8.035 1.00 7.26 O ATOM 320 CB SER A 20 12.228 2.780 -8.148 1.00 8.57 C ATOM 321 OG SER A 20 12.429 1.522 -8.687 1.00 11.13 O ATOM 0 H SER A 20 11.738 0.539 -6.777 1.00 6.80 H new ATOM 0 HA SER A 20 11.423 3.346 -6.192 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.802 3.458 -8.887 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.170 3.219 -7.818 1.00 8.57 H new ATOM 0 HG SER A 20 13.037 1.588 -9.453 1.00 11.13 H new ATOM 327 N ASP A 21 9.000 1.686 -7.342 1.00 7.50 N ATOM 328 CA ASP A 21 7.560 1.780 -7.712 1.00 7.70 C ATOM 329 C ASP A 21 6.860 2.844 -6.846 1.00 7.08 C ATOM 330 O ASP A 21 7.191 3.091 -5.694 1.00 8.11 O ATOM 331 CB ASP A 21 6.907 0.403 -7.502 1.00 11.00 C ATOM 332 CG ASP A 21 7.542 -0.544 -8.466 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.029 -0.183 -9.587 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.661 -1.758 -8.101 1.00 14.36 O ATOM 0 H ASP A 21 9.271 0.789 -6.940 1.00 7.50 H new ATOM 0 HA ASP A 21 7.463 2.075 -8.757 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.052 0.062 -6.477 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.832 0.459 -7.670 1.00 11.00 H new ATOM 339 N THR A 22 5.873 3.523 -7.385 1.00 5.37 N ATOM 340 CA THR A 22 5.163 4.480 -6.541 1.00 6.01 C ATOM 341 C THR A 22 4.091 3.827 -5.599 1.00 8.01 C ATOM 342 O THR A 22 3.745 2.637 -5.760 1.00 8.11 O ATOM 343 CB THR A 22 4.366 5.654 -7.261 1.00 8.92 C ATOM 344 OG1 THR A 22 3.363 5.207 -8.142 1.00 10.22 O ATOM 345 CG2 THR A 22 5.375 6.467 -8.048 1.00 9.65 C ATOM 0 H THR A 22 5.550 3.446 -8.349 1.00 5.37 H new ATOM 0 HA THR A 22 6.022 4.891 -6.011 1.00 6.01 H new ATOM 0 HB THR A 22 3.860 6.233 -6.489 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.915 5.979 -8.546 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.865 7.285 -8.558 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.124 6.874 -7.368 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.862 5.828 -8.784 1.00 9.65 H new ATOM 353 N ILE A 23 3.674 4.535 -4.547 1.00 8.32 N ATOM 354 CA ILE A 23 2.597 4.087 -3.604 1.00 9.92 C ATOM 355 C ILE A 23 1.380 3.738 -4.351 1.00 10.01 C ATOM 356 O ILE A 23 0.726 2.776 -4.044 1.00 8.71 O ATOM 357 CB ILE A 23 2.327 5.091 -2.419 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.616 5.477 -1.735 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.234 4.643 -1.413 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.516 4.259 -1.321 1.00 12.30 C ATOM 0 H ILE A 23 4.065 5.446 -4.307 1.00 8.32 H new ATOM 0 HA ILE A 23 2.959 3.187 -3.107 1.00 9.92 H new ATOM 0 HB ILE A 23 1.901 5.980 -2.883 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.186 6.126 -2.399 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.381 6.060 -0.844 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.122 5.399 -0.636 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.286 4.518 -1.937 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.524 3.696 -0.958 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.422 4.624 -0.836 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.967 3.619 -0.630 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.785 3.687 -2.209 1.00 12.30 H new ATOM 372 N GLU A 24 1.022 4.655 -5.314 1.00 9.54 N ATOM 373 CA GLU A 24 -0.064 4.527 -6.245 1.00 11.81 C ATOM 374 C GLU A 24 0.017 3.291 -7.086 1.00 11.14 C ATOM 375 O GLU A 24 -0.963 2.565 -7.330 1.00 10.62 O ATOM 376 CB GLU A 24 -0.151 5.829 -7.052 1.00 19.24 C ATOM 377 CG GLU A 24 -1.504 5.920 -7.868 1.00 27.76 C ATOM 378 CD GLU A 24 -1.438 6.999 -8.914 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.523 7.021 -9.793 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.331 7.902 -8.870 1.00 36.51 O ATOM 0 H GLU A 24 1.532 5.530 -5.434 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.998 4.388 -5.700 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.074 6.682 -6.377 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.693 5.889 -7.739 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.710 4.961 -8.344 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.330 6.121 -7.186 1.00 27.76 H new ATOM 387 N ASN A 25 1.212 2.918 -7.620 1.00 9.43 N ATOM 388 CA ASN A 25 1.536 1.682 -8.342 1.00 10.96 C ATOM 389 C ASN A 25 1.340 0.460 -7.415 1.00 9.68 C ATOM 390 O ASN A 25 0.751 -0.518 -7.855 1.00 9.33 O ATOM 391 CB ASN A 25 2.997 1.623 -8.897 1.00 16.78 C ATOM 392 CG ASN A 25 3.180 0.607 -9.971 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.135 -0.258 -9.948 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.278 0.586 -10.923 1.00 24.70 N ATOM 0 H ASN A 25 2.027 3.527 -7.545 1.00 9.43 H new ATOM 0 HA ASN A 25 0.857 1.666 -9.195 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.271 2.604 -9.285 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.681 1.402 -8.077 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.327 -0.121 -11.657 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.527 1.276 -10.930 1.00 24.70 H new ATOM 401 N VAL A 26 1.795 0.536 -6.098 1.00 6.52 N ATOM 402 CA VAL A 26 1.515 -0.583 -5.106 1.00 5.53 C ATOM 403 C VAL A 26 0.045 -0.864 -4.965 1.00 4.42 C ATOM 404 O VAL A 26 -0.421 -2.003 -4.899 1.00 3.40 O ATOM 405 CB VAL A 26 2.226 -0.339 -3.768 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.959 -1.438 -2.683 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.685 -0.241 -4.109 1.00 8.12 C ATOM 0 H VAL A 26 2.329 1.318 -5.719 1.00 6.52 H new ATOM 0 HA VAL A 26 1.943 -1.499 -5.512 1.00 5.53 H new ATOM 0 HB VAL A 26 1.840 0.569 -3.304 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.499 -1.187 -1.770 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.891 -1.488 -2.471 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.301 -2.405 -3.053 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.260 -0.066 -3.200 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.013 -1.171 -4.573 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.842 0.585 -4.802 1.00 8.12 H new ATOM 417 N LYS A 27 -0.748 0.251 -4.878 1.00 2.64 N ATOM 418 CA LYS A 27 -2.184 0.101 -4.915 1.00 4.14 C ATOM 419 C LYS A 27 -2.833 -0.492 -6.217 1.00 5.58 C ATOM 420 O LYS A 27 -3.805 -1.234 -6.092 1.00 4.11 O ATOM 421 CB LYS A 27 -2.843 1.464 -4.636 1.00 3.97 C ATOM 422 CG LYS A 27 -2.646 2.107 -3.323 1.00 7.45 C ATOM 423 CD LYS A 27 -3.385 3.453 -3.283 1.00 9.02 C ATOM 424 CE LYS A 27 -2.683 4.393 -2.318 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.553 5.511 -1.884 1.00 15.47 N ATOM 0 H LYS A 27 -0.408 1.208 -4.787 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.372 -0.652 -4.150 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.491 2.160 -5.397 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.916 1.345 -4.785 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.015 1.456 -2.531 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.583 2.261 -3.140 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.413 3.893 -4.280 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.419 3.302 -2.972 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.354 3.832 -1.443 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.789 4.796 -2.793 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.087 6.035 -1.116 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.723 6.151 -2.686 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.461 5.133 -1.545 1.00 15.47 H new ATOM 439 N ALA A 28 -2.230 -0.239 -7.436 1.00 6.61 N ATOM 440 CA ALA A 28 -2.648 -0.910 -8.668 1.00 7.74 C ATOM 441 C ALA A 28 -2.450 -2.448 -8.531 1.00 9.17 C ATOM 442 O ALA A 28 -3.257 -3.255 -8.981 1.00 11.45 O ATOM 443 CB ALA A 28 -1.852 -0.280 -9.841 1.00 7.68 C ATOM 0 H ALA A 28 -1.464 0.422 -7.561 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.710 -0.768 -8.867 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.141 -0.760 -10.776 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.070 0.786 -9.897 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.784 -0.424 -9.675 1.00 7.68 H new ATOM 449 N LYS A 29 -1.335 -2.903 -7.896 1.00 8.96 N ATOM 450 CA LYS A 29 -1.093 -4.288 -7.650 1.00 7.90 C ATOM 451 C LYS A 29 -2.026 -4.855 -6.578 1.00 6.92 C ATOM 452 O LYS A 29 -2.394 -6.039 -6.600 1.00 6.87 O ATOM 453 CB LYS A 29 0.399 -4.457 -7.209 1.00 10.28 C ATOM 454 CG LYS A 29 1.431 -3.936 -8.245 1.00 14.94 C ATOM 455 CD LYS A 29 2.865 -4.004 -7.677 1.00 19.69 C ATOM 456 CE LYS A 29 3.889 -3.161 -8.444 1.00 22.63 C ATOM 457 NZ LYS A 29 3.748 -3.387 -9.913 1.00 24.98 N ATOM 0 H LYS A 29 -0.597 -2.289 -7.552 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.290 -4.844 -8.566 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.550 -3.931 -6.266 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.593 -5.513 -7.019 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.368 -4.530 -9.157 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.192 -2.908 -8.517 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.847 -3.676 -6.638 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.194 -5.043 -7.677 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.745 -2.105 -8.216 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.898 -3.422 -8.124 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.557 -2.962 -10.409 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.721 -4.409 -10.106 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.867 -2.948 -10.249 1.00 24.98 H new ATOM 471 N ILE A 30 -2.465 -4.024 -5.537 1.00 4.57 N ATOM 472 CA ILE A 30 -3.411 -4.396 -4.475 1.00 5.58 C ATOM 473 C ILE A 30 -4.796 -4.640 -5.113 1.00 7.26 C ATOM 474 O ILE A 30 -5.578 -5.534 -4.786 1.00 9.46 O ATOM 475 CB ILE A 30 -3.391 -3.529 -3.237 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.055 -3.650 -2.558 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.553 -3.991 -2.275 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.666 -2.528 -1.585 1.00 2.00 C ATOM 0 H ILE A 30 -2.140 -3.062 -5.446 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.074 -5.333 -4.031 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.544 -2.484 -3.505 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.036 -4.594 -2.013 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.287 -3.712 -3.329 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.549 -3.373 -1.377 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.511 -3.885 -2.785 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.403 -5.034 -1.998 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.682 -2.736 -1.165 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.639 -1.577 -2.118 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.400 -2.473 -0.781 1.00 2.00 H new ATOM 490 N GLN A 31 -5.121 -3.797 -6.097 1.00 7.06 N ATOM 491 CA GLN A 31 -6.335 -3.721 -6.890 1.00 8.67 C ATOM 492 C GLN A 31 -6.540 -4.959 -7.744 1.00 10.90 C ATOM 493 O GLN A 31 -7.602 -5.559 -7.689 1.00 9.63 O ATOM 494 CB GLN A 31 -6.503 -2.425 -7.751 1.00 9.12 C ATOM 495 CG GLN A 31 -7.771 -2.256 -8.583 1.00 10.76 C ATOM 496 CD GLN A 31 -7.996 -0.976 -9.266 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.066 -0.444 -9.111 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.002 -0.443 -10.026 1.00 14.76 N ATOM 0 H GLN A 31 -4.461 -3.074 -6.383 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.123 -3.668 -6.138 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.433 -1.570 -7.078 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.652 -2.367 -8.430 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.778 -3.041 -9.339 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.623 -2.437 -7.928 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.114 -0.936 -10.124 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.144 0.450 -10.498 1.00 14.76 H new ATOM 507 N ASP A 32 -5.512 -5.288 -8.534 1.00 10.93 N ATOM 508 CA ASP A 32 -5.514 -6.445 -9.380 1.00 14.01 C ATOM 509 C ASP A 32 -5.554 -7.689 -8.444 1.00 14.04 C ATOM 510 O ASP A 32 -6.177 -8.640 -8.891 1.00 13.39 O ATOM 511 CB ASP A 32 -4.270 -6.360 -10.433 1.00 18.01 C ATOM 512 CG ASP A 32 -4.443 -7.289 -11.570 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.531 -7.427 -12.185 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.463 -8.038 -11.897 1.00 26.29 O ATOM 0 H ASP A 32 -4.654 -4.740 -8.591 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.388 -6.517 -10.027 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.181 -5.340 -10.808 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.339 -6.591 -9.914 1.00 18.01 H new ATOM 519 N LYS A 33 -4.923 -7.680 -7.267 1.00 14.22 N ATOM 520 CA LYS A 33 -5.104 -8.861 -6.400 1.00 14.00 C ATOM 521 C LYS A 33 -6.525 -9.051 -5.782 1.00 12.37 C ATOM 522 O LYS A 33 -7.061 -10.110 -5.895 1.00 12.17 O ATOM 523 CB LYS A 33 -4.081 -8.699 -5.315 1.00 18.62 C ATOM 524 CG LYS A 33 -3.786 -10.034 -4.576 1.00 24.00 C ATOM 525 CD LYS A 33 -2.477 -9.937 -3.766 1.00 27.61 C ATOM 526 CE LYS A 33 -1.886 -11.221 -3.221 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.260 -11.903 -4.383 1.00 30.06 N ATOM 0 H LYS A 33 -4.326 -6.935 -6.907 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.983 -9.758 -7.007 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.157 -8.313 -5.745 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.432 -7.959 -4.596 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.614 -10.276 -3.909 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.711 -10.846 -5.299 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.726 -9.465 -4.399 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.653 -9.266 -2.925 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.149 -11.014 -2.445 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.657 -11.846 -2.770 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.470 -12.921 -4.342 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.641 -11.506 -5.265 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.230 -11.760 -4.356 1.00 30.06 H new ATOM 541 N GLU A 34 -7.012 -8.024 -5.031 1.00 10.11 N ATOM 542 CA GLU A 34 -8.109 -8.202 -4.113 1.00 10.07 C ATOM 543 C GLU A 34 -9.357 -7.394 -4.444 1.00 9.32 C ATOM 544 O GLU A 34 -10.276 -7.320 -3.684 1.00 11.61 O ATOM 545 CB GLU A 34 -7.632 -7.821 -2.717 1.00 14.77 C ATOM 546 CG GLU A 34 -6.521 -8.661 -2.032 1.00 18.75 C ATOM 547 CD GLU A 34 -6.977 -10.138 -1.638 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.918 -10.143 -0.783 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.433 -11.149 -2.112 1.00 25.19 O ATOM 0 H GLU A 34 -6.643 -7.074 -5.063 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.404 -9.249 -4.185 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.281 -6.790 -2.762 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.502 -7.833 -2.060 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.662 -8.723 -2.700 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.189 -8.142 -1.133 1.00 18.75 H new ATOM 556 N GLY A 35 -9.372 -6.765 -5.621 1.00 7.22 N ATOM 557 CA GLY A 35 -10.450 -5.997 -6.213 1.00 6.29 C ATOM 558 C GLY A 35 -10.776 -4.697 -5.556 1.00 6.93 C ATOM 559 O GLY A 35 -11.918 -4.460 -5.207 1.00 7.41 O ATOM 0 H GLY A 35 -8.555 -6.787 -6.231 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.197 -5.800 -7.255 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.349 -6.614 -6.215 1.00 6.29 H new ATOM 563 N ILE A 36 -9.750 -3.871 -5.190 1.00 5.86 N ATOM 564 CA ILE A 36 -9.903 -2.651 -4.364 1.00 6.07 C ATOM 565 C ILE A 36 -9.469 -1.393 -4.982 1.00 6.36 C ATOM 566 O ILE A 36 -8.331 -1.356 -5.355 1.00 6.18 O ATOM 567 CB ILE A 36 -9.240 -2.686 -2.908 1.00 7.47 C ATOM 568 CG1 ILE A 36 -8.975 -4.156 -2.438 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.194 -1.975 -1.899 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.437 -4.189 -0.948 1.00 9.49 C ATOM 0 H ILE A 36 -8.784 -4.044 -5.469 1.00 5.86 H new ATOM 0 HA ILE A 36 -10.989 -2.667 -4.272 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.281 -2.170 -2.949 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -9.896 -4.735 -2.509 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.250 -4.628 -3.101 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.750 -1.994 -0.904 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.346 -0.941 -2.209 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.153 -2.492 -1.879 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.261 -5.222 -0.647 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.504 -3.629 -0.886 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.175 -3.738 -0.285 1.00 9.49 H new ATOM 582 N PRO A 37 -10.257 -0.286 -5.163 1.00 8.65 N ATOM 583 CA PRO A 37 -9.767 0.881 -5.952 1.00 9.18 C ATOM 584 C PRO A 37 -8.684 1.653 -5.262 1.00 9.85 C ATOM 585 O PRO A 37 -8.870 1.898 -4.066 1.00 8.51 O ATOM 586 CB PRO A 37 -10.997 1.783 -6.121 1.00 11.42 C ATOM 587 CG PRO A 37 -12.174 0.777 -6.094 1.00 9.27 C ATOM 588 CD PRO A 37 -11.691 -0.226 -4.996 1.00 8.33 C ATOM 0 HA PRO A 37 -9.332 0.539 -6.891 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.074 2.515 -5.317 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.963 2.340 -7.057 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.117 1.254 -5.829 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.322 0.291 -7.058 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -11.960 0.119 -3.998 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.147 -1.207 -5.127 1.00 8.33 H new ATOM 596 N PRO A 38 -7.553 2.135 -5.860 1.00 8.71 N ATOM 597 CA PRO A 38 -6.557 3.040 -5.263 1.00 9.08 C ATOM 598 C PRO A 38 -7.106 4.227 -4.446 1.00 9.28 C ATOM 599 O PRO A 38 -6.546 4.468 -3.396 1.00 6.50 O ATOM 600 CB PRO A 38 -5.531 3.369 -6.352 1.00 10.31 C ATOM 601 CG PRO A 38 -5.684 2.181 -7.326 1.00 10.81 C ATOM 602 CD PRO A 38 -7.108 1.724 -7.215 1.00 12.00 C ATOM 0 HA PRO A 38 -6.052 2.525 -4.446 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.745 4.321 -6.837 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.520 3.436 -5.950 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.452 2.483 -8.347 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.996 1.376 -7.068 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.728 2.181 -7.987 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.184 0.644 -7.342 1.00 12.00 H new ATOM 610 N ASP A 39 -8.229 4.815 -4.894 1.00 11.20 N ATOM 611 CA ASP A 39 -8.917 5.965 -4.246 1.00 14.96 C ATOM 612 C ASP A 39 -9.527 5.564 -2.937 1.00 13.99 C ATOM 613 O ASP A 39 -9.417 6.311 -2.004 1.00 13.75 O ATOM 614 CB ASP A 39 -10.007 6.481 -5.216 1.00 24.16 C ATOM 615 CG ASP A 39 -9.430 7.144 -6.354 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.738 8.179 -6.221 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.639 6.641 -7.506 1.00 34.22 O ATOM 0 H ASP A 39 -8.703 4.501 -5.741 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.194 6.753 -4.036 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.620 5.645 -5.553 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.668 7.169 -4.689 1.00 24.16 H new ATOM 622 N GLN A 40 -10.104 4.335 -2.864 1.00 11.60 N ATOM 623 CA GLN A 40 -10.626 3.801 -1.570 1.00 10.76 C ATOM 624 C GLN A 40 -9.576 3.284 -0.612 1.00 8.01 C ATOM 625 O GLN A 40 -9.875 3.231 0.573 1.00 8.96 O ATOM 626 CB GLN A 40 -11.609 2.644 -1.921 1.00 11.14 C ATOM 627 CG GLN A 40 -12.474 2.055 -0.746 1.00 14.85 C ATOM 628 CD GLN A 40 -13.240 0.788 -1.177 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.246 -0.179 -0.457 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.063 0.932 -2.275 1.00 18.16 N ATOM 0 H GLN A 40 -10.219 3.708 -3.660 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.098 4.632 -1.046 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.289 3.001 -2.695 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.030 1.829 -2.356 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.827 1.819 0.098 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.183 2.809 -0.403 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.009 1.776 -2.845 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.725 0.194 -2.516 1.00 18.16 H new ATOM 639 N GLN A 41 -8.381 2.911 -1.117 1.00 6.52 N ATOM 640 CA GLN A 41 -7.270 2.402 -0.484 1.00 3.87 C ATOM 641 C GLN A 41 -6.460 3.516 0.153 1.00 4.79 C ATOM 642 O GLN A 41 -6.042 4.484 -0.486 1.00 6.34 O ATOM 643 CB GLN A 41 -6.236 1.662 -1.365 1.00 4.20 C ATOM 644 CG GLN A 41 -6.652 0.226 -1.935 1.00 3.20 C ATOM 645 CD GLN A 41 -5.526 -0.416 -2.758 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.393 -0.504 -2.248 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.766 -0.740 -4.027 1.00 7.13 N ATOM 0 H GLN A 41 -8.211 2.995 -2.119 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.719 1.691 0.209 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.994 2.304 -2.212 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.322 1.542 -0.784 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.914 -0.431 -1.106 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.542 0.327 -2.556 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.709 -0.653 -4.406 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.007 -1.075 -4.620 1.00 7.13 H new ATOM 656 N ARG A 42 -6.270 3.372 1.502 1.00 5.73 N ATOM 657 CA ARG A 42 -5.346 4.224 2.268 1.00 6.97 C ATOM 658 C ARG A 42 -4.260 3.336 2.687 1.00 7.15 C ATOM 659 O ARG A 42 -4.437 2.360 3.410 1.00 7.33 O ATOM 660 CB ARG A 42 -6.006 4.816 3.474 1.00 13.23 C ATOM 661 CG ARG A 42 -7.359 5.537 3.123 1.00 21.27 C ATOM 662 CD ARG A 42 -7.815 6.436 4.204 1.00 26.14 C ATOM 663 NE ARG A 42 -8.941 7.195 3.633 1.00 32.26 N ATOM 664 CZ ARG A 42 -10.007 7.595 4.264 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.130 7.486 5.584 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.982 8.148 3.559 1.00 36.39 N ATOM 0 H ARG A 42 -6.751 2.671 2.066 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.999 5.061 1.662 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.195 4.029 4.204 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.328 5.529 3.943 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.234 6.111 2.205 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.127 4.788 2.929 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.128 5.869 5.081 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.014 7.103 4.525 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.879 7.431 2.643 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.374 7.078 6.135 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.980 7.810 6.045 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.886 8.251 2.549 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.829 8.471 4.026 1.00 36.39 H new ATOM 680 N LEU A 43 -3.014 3.543 2.269 1.00 4.65 N ATOM 681 CA LEU A 43 -1.860 2.706 2.708 1.00 3.51 C ATOM 682 C LEU A 43 -1.141 3.391 3.795 1.00 5.56 C ATOM 683 O LEU A 43 -0.954 4.591 3.799 1.00 4.19 O ATOM 684 CB LEU A 43 -0.781 2.325 1.675 1.00 3.74 C ATOM 685 CG LEU A 43 -1.128 1.469 0.411 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.003 1.200 -0.504 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.710 0.134 0.875 1.00 6.41 C ATOM 0 H LEU A 43 -2.758 4.287 1.620 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.356 1.774 2.978 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.342 3.256 1.317 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.001 1.791 2.215 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.836 2.064 -0.165 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.344 0.601 -1.345 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.405 2.144 -0.872 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.782 0.657 0.031 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.958 -0.476 0.007 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.977 -0.389 1.489 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.611 0.314 1.461 1.00 6.41 H new ATOM 699 N ILE A 44 -0.704 2.659 4.812 1.00 4.58 N ATOM 700 CA ILE A 44 -0.148 3.164 6.045 1.00 5.55 C ATOM 701 C ILE A 44 1.181 2.469 6.350 1.00 5.46 C ATOM 702 O ILE A 44 1.271 1.241 6.215 1.00 6.04 O ATOM 703 CB ILE A 44 -0.994 2.978 7.265 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.492 3.376 7.153 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.301 3.672 8.503 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.775 4.788 6.733 1.00 13.90 C ATOM 0 H ILE A 44 -0.733 1.640 4.789 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.053 4.234 5.860 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.047 1.898 7.402 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.972 2.705 6.441 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.965 3.206 8.120 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.919 3.535 9.390 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.678 3.224 8.670 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.183 4.737 8.304 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.853 4.946 6.691 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.335 5.477 7.454 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.343 4.968 5.749 1.00 13.90 H new ATOM 718 N PHE A 45 2.215 3.315 6.587 1.00 6.75 N ATOM 719 CA PHE A 45 3.456 2.800 7.197 1.00 4.70 C ATOM 720 C PHE A 45 4.198 3.900 7.915 1.00 6.34 C ATOM 721 O PHE A 45 3.906 5.075 7.696 1.00 5.45 O ATOM 722 CB PHE A 45 4.251 2.013 6.098 1.00 5.51 C ATOM 723 CG PHE A 45 5.614 1.478 6.517 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.786 2.235 6.394 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.710 0.104 6.890 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.983 1.657 6.753 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.924 -0.472 7.158 1.00 6.68 C ATOM 728 CZ PHE A 45 8.051 0.319 7.183 1.00 6.84 C ATOM 0 H PHE A 45 2.214 4.313 6.375 1.00 6.75 H new ATOM 0 HA PHE A 45 3.259 2.082 7.993 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.640 1.174 5.766 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.388 2.668 5.238 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.752 3.250 6.026 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.812 -0.491 6.962 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.889 2.243 6.703 1.00 6.64 H new ATOM 0 HE2 PHE A 45 6.996 -1.533 7.347 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.988 -0.088 7.533 1.00 6.84 H new ATOM 738 N ALA A 46 5.110 3.584 8.862 1.00 6.53 N ATOM 739 CA ALA A 46 5.902 4.396 9.749 1.00 7.15 C ATOM 740 C ALA A 46 5.065 5.327 10.531 1.00 9.00 C ATOM 741 O ALA A 46 5.483 6.451 10.964 1.00 11.15 O ATOM 742 CB ALA A 46 7.015 5.131 8.946 1.00 8.99 C ATOM 0 H ALA A 46 5.320 2.599 9.026 1.00 6.53 H new ATOM 0 HA ALA A 46 6.388 3.745 10.476 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.609 5.743 9.625 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.659 4.397 8.461 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.557 5.768 8.189 1.00 8.99 H new ATOM 748 N GLY A 47 3.832 4.918 10.890 1.00 9.35 N ATOM 749 CA GLY A 47 2.775 5.755 11.551 1.00 11.68 C ATOM 750 C GLY A 47 2.116 6.826 10.656 1.00 11.14 C ATOM 751 O GLY A 47 1.319 7.668 11.086 1.00 13.93 O ATOM 0 H GLY A 47 3.519 3.961 10.727 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.996 5.093 11.928 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.217 6.251 12.415 1.00 11.68 H new ATOM 755 N LYS A 48 2.347 6.774 9.327 1.00 10.47 N ATOM 756 CA LYS A 48 1.987 7.865 8.389 1.00 8.82 C ATOM 757 C LYS A 48 1.092 7.404 7.300 1.00 7.68 C ATOM 758 O LYS A 48 1.360 6.354 6.719 1.00 6.47 O ATOM 759 CB LYS A 48 3.184 8.412 7.616 1.00 9.74 C ATOM 760 CG LYS A 48 4.394 8.878 8.383 1.00 14.14 C ATOM 761 CD LYS A 48 5.481 9.275 7.436 1.00 16.32 C ATOM 762 CE LYS A 48 7.040 9.058 7.741 1.00 20.04 C ATOM 763 NZ LYS A 48 7.542 9.878 8.900 1.00 23.92 N ATOM 0 H LYS A 48 2.788 5.975 8.871 1.00 10.47 H new ATOM 0 HA LYS A 48 1.531 8.607 9.045 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.511 7.637 6.923 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.833 9.250 7.014 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.128 9.723 9.019 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.746 8.083 9.040 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.276 8.758 6.499 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.350 10.341 7.247 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.219 8.003 7.948 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.616 9.311 6.850 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.555 9.692 9.044 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.401 10.888 8.697 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.017 9.621 9.760 1.00 23.92 H new ATOM 777 N GLN A 49 0.010 8.200 6.933 1.00 8.89 N ATOM 778 CA GLN A 49 -0.793 7.934 5.685 1.00 7.18 C ATOM 779 C GLN A 49 0.028 8.241 4.458 1.00 8.23 C ATOM 780 O GLN A 49 0.498 9.380 4.288 1.00 9.70 O ATOM 781 CB GLN A 49 -2.073 8.785 5.791 1.00 11.67 C ATOM 782 CG GLN A 49 -3.026 8.264 4.691 1.00 15.82 C ATOM 783 CD GLN A 49 -4.223 9.195 4.641 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.185 9.048 5.404 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.246 10.069 3.599 1.00 20.67 N ATOM 0 H GLN A 49 -0.310 9.004 7.472 1.00 8.89 H new ATOM 0 HA GLN A 49 -1.070 6.884 5.592 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.526 8.687 6.778 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.851 9.842 5.646 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.520 8.240 3.726 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.343 7.244 4.911 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.431 10.161 2.992 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.078 10.633 3.424 1.00 20.67 H new ATOM 794 N LEU A 50 0.232 7.216 3.618 1.00 6.51 N ATOM 795 CA LEU A 50 1.225 7.335 2.571 1.00 7.41 C ATOM 796 C LEU A 50 0.647 8.131 1.438 1.00 8.27 C ATOM 797 O LEU A 50 -0.520 8.006 1.061 1.00 8.34 O ATOM 798 CB LEU A 50 1.677 5.974 1.988 1.00 7.13 C ATOM 799 CG LEU A 50 2.416 5.059 3.021 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.733 3.683 2.420 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.584 5.742 3.712 1.00 9.11 C ATOM 0 H LEU A 50 -0.266 6.326 3.649 1.00 6.51 H new ATOM 0 HA LEU A 50 2.092 7.814 3.026 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.804 5.444 1.607 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.336 6.154 1.139 1.00 7.13 H new ATOM 0 HG LEU A 50 1.724 4.870 3.842 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.246 3.071 3.162 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.806 3.193 2.124 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.373 3.806 1.546 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.048 5.048 4.413 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.318 6.050 2.967 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.225 6.618 4.252 1.00 9.11 H new ATOM 813 N GLU A 51 1.469 8.986 0.787 1.00 9.43 N ATOM 814 CA GLU A 51 0.965 9.808 -0.317 1.00 11.90 C ATOM 815 C GLU A 51 1.212 9.219 -1.658 1.00 11.49 C ATOM 816 O GLU A 51 2.298 8.771 -1.956 1.00 9.88 O ATOM 817 CB GLU A 51 1.763 11.152 -0.238 1.00 16.56 C ATOM 818 CG GLU A 51 1.320 12.109 -1.374 1.00 26.06 C ATOM 819 CD GLU A 51 1.889 13.505 -1.212 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.089 13.743 -1.471 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.104 14.378 -0.729 1.00 33.44 O ATOM 0 H GLU A 51 2.457 9.117 1.005 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.115 9.912 -0.212 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.597 11.625 0.730 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.832 10.953 -0.317 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.637 11.700 -2.333 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.232 12.164 -1.395 1.00 26.06 H new ATOM 828 N ASP A 52 0.181 9.190 -2.539 1.00 12.71 N ATOM 829 CA ASP A 52 0.203 8.456 -3.738 1.00 16.56 C ATOM 830 C ASP A 52 1.292 8.739 -4.743 1.00 15.83 C ATOM 831 O ASP A 52 1.812 7.846 -5.362 1.00 17.21 O ATOM 832 CB ASP A 52 -1.130 8.704 -4.365 1.00 21.05 C ATOM 833 CG ASP A 52 -2.265 8.336 -3.431 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.637 9.093 -2.489 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.973 7.373 -3.744 1.00 25.82 O ATOM 0 H ASP A 52 -0.689 9.702 -2.392 1.00 12.71 H new ATOM 0 HA ASP A 52 0.422 7.424 -3.463 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.212 9.755 -4.642 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.213 8.125 -5.285 1.00 21.05 H new ATOM 840 N GLY A 53 1.733 9.990 -4.830 1.00 15.00 N ATOM 841 CA GLY A 53 2.677 10.514 -5.786 1.00 11.77 C ATOM 842 C GLY A 53 4.134 10.275 -5.456 1.00 11.10 C ATOM 843 O GLY A 53 4.994 10.912 -6.074 1.00 11.25 O ATOM 0 H GLY A 53 1.411 10.709 -4.182 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.465 10.073 -6.760 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.515 11.588 -5.881 1.00 11.77 H new ATOM 847 N ARG A 54 4.446 9.436 -4.447 1.00 8.53 N ATOM 848 CA ARG A 54 5.829 9.216 -4.068 1.00 9.05 C ATOM 849 C ARG A 54 6.141 7.719 -4.207 1.00 8.96 C ATOM 850 O ARG A 54 5.289 6.886 -4.443 1.00 11.60 O ATOM 851 CB ARG A 54 5.981 9.561 -2.575 1.00 7.97 C ATOM 852 CG ARG A 54 5.444 10.948 -2.248 1.00 9.62 C ATOM 853 CD ARG A 54 6.279 12.019 -2.954 1.00 12.20 C ATOM 854 NE ARG A 54 5.704 13.297 -2.536 1.00 18.23 N ATOM 855 CZ ARG A 54 6.256 14.499 -2.727 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.401 14.638 -3.384 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.647 15.590 -2.319 1.00 23.38 N ATOM 0 H ARG A 54 3.763 8.915 -3.898 1.00 8.53 H new ATOM 0 HA ARG A 54 6.487 9.821 -4.692 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.453 8.818 -1.977 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.033 9.506 -2.296 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.402 11.025 -2.559 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.468 11.110 -1.170 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.329 11.949 -2.670 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.233 11.903 -4.037 1.00 12.20 H new ATOM 0 HE ARG A 54 4.804 13.269 -2.057 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.879 13.817 -3.756 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.803 15.566 -3.517 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.743 15.525 -1.851 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.078 16.502 -2.470 1.00 23.38 H new ATOM 871 N THR A 55 7.424 7.312 -4.134 1.00 9.05 N ATOM 872 CA THR A 55 7.854 5.907 -4.125 1.00 9.03 C ATOM 873 C THR A 55 8.096 5.253 -2.758 1.00 8.15 C ATOM 874 O THR A 55 8.330 5.884 -1.699 1.00 5.91 O ATOM 875 CB THR A 55 9.093 5.730 -5.048 1.00 11.15 C ATOM 876 OG1 THR A 55 10.348 6.267 -4.466 1.00 11.95 O ATOM 877 CG2 THR A 55 8.885 6.435 -6.387 1.00 11.71 C ATOM 0 H THR A 55 8.203 7.968 -4.079 1.00 9.05 H new ATOM 0 HA THR A 55 6.989 5.363 -4.505 1.00 9.03 H new ATOM 0 HB THR A 55 9.193 4.652 -5.174 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.356 7.243 -4.549 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.767 6.295 -7.013 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.014 6.014 -6.888 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.726 7.500 -6.217 1.00 11.71 H new ATOM 885 N LEU A 56 8.137 3.882 -2.765 1.00 6.91 N ATOM 886 CA LEU A 56 8.423 2.989 -1.625 1.00 8.29 C ATOM 887 C LEU A 56 9.783 3.336 -0.983 1.00 8.05 C ATOM 888 O LEU A 56 9.938 3.502 0.231 1.00 10.17 O ATOM 889 CB LEU A 56 8.433 1.511 -2.156 1.00 6.60 C ATOM 890 CG LEU A 56 7.114 0.751 -2.371 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.408 -0.604 -2.899 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.333 0.620 -1.049 1.00 8.64 C ATOM 0 H LEU A 56 7.960 3.356 -3.621 1.00 6.91 H new ATOM 0 HA LEU A 56 7.658 3.112 -0.859 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.961 1.515 -3.109 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.033 0.924 -1.461 1.00 6.60 H new ATOM 0 HG LEU A 56 6.505 1.309 -3.082 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.474 -1.145 -3.052 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.938 -0.518 -3.848 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.028 -1.146 -2.185 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.404 0.079 -1.227 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.936 0.076 -0.322 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.106 1.613 -0.661 1.00 8.64 H new ATOM 904 N SER A 57 10.755 3.565 -1.847 1.00 8.92 N ATOM 905 CA SER A 57 12.087 4.075 -1.585 1.00 9.00 C ATOM 906 C SER A 57 12.086 5.480 -1.003 1.00 9.44 C ATOM 907 O SER A 57 12.915 5.699 -0.164 1.00 10.91 O ATOM 908 CB SER A 57 13.133 4.002 -2.762 1.00 10.32 C ATOM 909 OG SER A 57 14.440 4.275 -2.325 1.00 13.59 O ATOM 0 H SER A 57 10.618 3.381 -2.841 1.00 8.92 H new ATOM 0 HA SER A 57 12.436 3.358 -0.842 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.102 3.010 -3.213 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.855 4.714 -3.539 1.00 10.32 H new ATOM 0 HG SER A 57 15.057 4.218 -3.084 1.00 13.59 H new ATOM 915 N ASP A 58 11.193 6.417 -1.383 1.00 9.11 N ATOM 916 CA ASP A 58 11.073 7.692 -0.743 1.00 7.91 C ATOM 917 C ASP A 58 10.617 7.559 0.748 1.00 9.12 C ATOM 918 O ASP A 58 11.092 8.282 1.592 1.00 8.61 O ATOM 919 CB ASP A 58 10.178 8.620 -1.469 1.00 8.41 C ATOM 920 CG ASP A 58 10.646 9.009 -2.830 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.731 9.639 -2.916 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.991 8.717 -3.891 1.00 11.70 O ATOM 0 H ASP A 58 10.539 6.283 -2.154 1.00 9.11 H new ATOM 0 HA ASP A 58 12.075 8.122 -0.762 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.195 8.158 -1.557 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.054 9.523 -0.872 1.00 8.41 H new ATOM 927 N TYR A 59 9.727 6.557 1.021 1.00 7.97 N ATOM 928 CA TYR A 59 9.278 6.269 2.366 1.00 8.45 C ATOM 929 C TYR A 59 10.178 5.237 3.061 1.00 10.98 C ATOM 930 O TYR A 59 9.868 4.839 4.193 1.00 12.95 O ATOM 931 CB TYR A 59 7.755 5.609 2.167 1.00 7.94 C ATOM 932 CG TYR A 59 6.756 6.790 2.121 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.597 7.527 3.239 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.048 7.119 0.915 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.641 8.549 3.261 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.100 8.197 0.934 1.00 6.52 C ATOM 937 CZ TYR A 59 4.884 8.853 2.126 1.00 6.76 C ATOM 938 OH TYR A 59 3.883 9.849 2.374 1.00 7.63 O ATOM 0 H TYR A 59 9.322 5.951 0.308 1.00 7.97 H new ATOM 0 HA TYR A 59 9.293 7.167 2.983 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.704 5.024 1.248 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.517 4.933 2.988 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.203 7.330 4.111 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.226 6.563 0.006 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.486 9.112 4.170 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.571 8.486 0.038 1.00 6.52 H new ATOM 0 HH TYR A 59 3.943 10.550 1.692 1.00 7.63 H new ATOM 948 N ASN A 60 11.340 4.860 2.574 1.00 12.38 N ATOM 949 CA ASN A 60 12.296 3.944 3.035 1.00 13.94 C ATOM 950 C ASN A 60 11.748 2.472 3.182 1.00 14.16 C ATOM 951 O ASN A 60 12.206 1.765 4.082 1.00 14.26 O ATOM 952 CB ASN A 60 13.014 4.478 4.257 1.00 19.23 C ATOM 953 CG ASN A 60 13.807 5.728 4.096 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.558 6.811 4.667 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.800 5.706 3.207 1.00 24.09 N ATOM 0 H ASN A 60 11.661 5.276 1.700 1.00 12.38 H new ATOM 0 HA ASN A 60 13.053 3.845 2.257 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.271 4.649 5.036 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.684 3.699 4.621 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.329 6.556 3.012 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.031 4.839 2.722 1.00 24.09 H new ATOM 962 N ILE A 61 10.785 2.053 2.333 1.00 11.08 N ATOM 963 CA ILE A 61 10.236 0.773 2.350 1.00 11.78 C ATOM 964 C ILE A 61 11.170 -0.183 1.687 1.00 13.74 C ATOM 965 O ILE A 61 11.724 0.141 0.633 1.00 14.60 O ATOM 966 CB ILE A 61 8.708 0.717 2.032 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.871 1.462 3.093 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.276 -0.734 1.942 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.630 2.085 2.509 1.00 11.42 C ATOM 0 H ILE A 61 10.387 2.653 1.610 1.00 11.08 H new ATOM 0 HA ILE A 61 10.171 0.398 3.371 1.00 11.78 H new ATOM 0 HB ILE A 61 8.535 1.218 1.080 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.588 0.767 3.883 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.481 2.238 3.555 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.210 -0.783 1.720 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.835 -1.232 1.149 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.472 -1.232 2.892 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.075 2.597 3.295 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.911 2.802 1.737 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.004 1.307 2.071 1.00 11.42 H new ATOM 981 N GLN A 62 11.399 -1.321 2.370 1.00 13.97 N ATOM 982 CA GLN A 62 12.479 -2.248 2.097 1.00 15.52 C ATOM 983 C GLN A 62 11.918 -3.655 2.195 1.00 13.94 C ATOM 984 O GLN A 62 10.730 -3.815 2.467 1.00 12.15 O ATOM 985 CB GLN A 62 13.708 -2.106 3.048 1.00 19.53 C ATOM 986 CG GLN A 62 14.693 -0.980 2.601 1.00 26.38 C ATOM 987 CD GLN A 62 15.790 -0.817 3.622 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.588 -0.489 4.785 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.055 -1.114 3.158 1.00 32.71 N ATOM 0 H GLN A 62 10.810 -1.617 3.149 1.00 13.97 H new ATOM 0 HA GLN A 62 12.857 -2.021 1.100 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.357 -1.895 4.058 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.242 -3.055 3.088 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.123 -1.226 1.630 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.154 -0.040 2.482 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.191 -1.384 2.184 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.855 -1.064 3.789 1.00 32.71 H new ATOM 998 N LYS A 63 12.623 -4.746 1.950 1.00 11.73 N ATOM 999 CA LYS A 63 12.030 -6.069 1.795 1.00 11.97 C ATOM 1000 C LYS A 63 11.261 -6.595 3.008 1.00 10.41 C ATOM 1001 O LYS A 63 11.587 -6.233 4.170 1.00 9.59 O ATOM 1002 CB LYS A 63 13.110 -7.055 1.231 1.00 13.73 C ATOM 1003 CG LYS A 63 14.129 -7.494 2.323 1.00 16.98 C ATOM 1004 CD LYS A 63 15.165 -8.466 1.726 1.00 20.19 C ATOM 1005 CE LYS A 63 16.206 -9.095 2.692 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.551 -9.841 3.772 1.00 25.97 N ATOM 0 H LYS A 63 13.638 -4.741 1.851 1.00 11.73 H new ATOM 0 HA LYS A 63 11.226 -5.980 1.064 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.617 -7.936 0.821 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.643 -6.577 0.409 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.634 -6.619 2.732 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.604 -7.974 3.149 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.623 -9.278 1.242 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.710 -7.937 0.944 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.865 -9.761 2.135 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.831 -8.310 3.117 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.248 -10.451 4.245 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.151 -9.174 4.462 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.789 -10.428 3.376 1.00 25.97 H new ATOM 1020 N GLU A 64 10.154 -7.301 2.743 1.00 10.04 N ATOM 1021 CA GLU A 64 9.417 -8.062 3.776 1.00 10.94 C ATOM 1022 C GLU A 64 8.639 -7.228 4.749 1.00 9.74 C ATOM 1023 O GLU A 64 8.087 -7.744 5.760 1.00 9.42 O ATOM 1024 CB GLU A 64 10.342 -9.125 4.420 1.00 18.31 C ATOM 1025 CG GLU A 64 10.994 -9.975 3.332 1.00 24.16 C ATOM 1026 CD GLU A 64 12.041 -10.891 3.969 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.749 -11.549 4.993 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.177 -11.069 3.372 1.00 31.72 O ATOM 0 H GLU A 64 9.741 -7.365 1.813 1.00 10.04 H new ATOM 0 HA GLU A 64 8.616 -8.597 3.266 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.109 -8.636 5.020 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.767 -9.760 5.094 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.239 -10.569 2.817 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.461 -9.334 2.584 1.00 24.16 H new ATOM 1035 N SER A 65 8.520 -5.950 4.450 1.00 6.85 N ATOM 1036 CA SER A 65 7.859 -4.948 5.259 1.00 6.90 C ATOM 1037 C SER A 65 6.354 -5.050 5.335 1.00 4.72 C ATOM 1038 O SER A 65 5.788 -5.416 4.290 1.00 3.91 O ATOM 1039 CB SER A 65 8.131 -3.510 4.831 1.00 7.28 C ATOM 1040 OG SER A 65 9.558 -3.332 4.827 1.00 10.56 O ATOM 0 H SER A 65 8.904 -5.562 3.588 1.00 6.85 H new ATOM 0 HA SER A 65 8.303 -5.173 6.229 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.716 -3.318 3.841 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.657 -2.808 5.517 1.00 7.28 H new ATOM 0 HG SER A 65 9.910 -3.528 3.934 1.00 10.56 H new ATOM 1046 N THR A 66 5.837 -4.816 6.550 1.00 4.48 N ATOM 1047 CA THR A 66 4.427 -5.028 6.747 1.00 3.80 C ATOM 1048 C THR A 66 3.726 -3.722 6.552 1.00 4.60 C ATOM 1049 O THR A 66 3.778 -2.828 7.401 1.00 5.33 O ATOM 1050 CB THR A 66 4.013 -5.620 8.112 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.665 -6.883 8.440 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.529 -5.950 8.181 1.00 3.40 C ATOM 0 H THR A 66 6.358 -4.495 7.366 1.00 4.48 H new ATOM 0 HA THR A 66 4.139 -5.784 6.016 1.00 3.80 H new ATOM 0 HB THR A 66 4.306 -4.831 8.804 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.355 -7.193 9.316 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.293 -6.363 9.162 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.947 -5.043 8.020 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.283 -6.681 7.411 1.00 3.40 H new ATOM 1060 N LEU A 67 3.066 -3.585 5.397 1.00 4.17 N ATOM 1061 CA LEU A 67 2.288 -2.390 5.040 1.00 3.85 C ATOM 1062 C LEU A 67 0.902 -2.598 5.623 1.00 3.80 C ATOM 1063 O LEU A 67 0.234 -3.588 5.413 1.00 5.54 O ATOM 1064 CB LEU A 67 2.192 -2.141 3.501 1.00 7.18 C ATOM 1065 CG LEU A 67 3.326 -1.278 2.902 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.867 0.186 3.129 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.707 -1.521 3.455 1.00 11.66 C ATOM 0 H LEU A 67 3.056 -4.306 4.676 1.00 4.17 H new ATOM 0 HA LEU A 67 2.786 -1.507 5.440 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.184 -3.105 2.993 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.238 -1.659 3.286 1.00 7.18 H new ATOM 0 HG LEU A 67 3.458 -1.540 1.852 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.618 0.869 2.731 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.918 0.353 2.619 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.742 0.367 4.197 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.419 -0.860 2.960 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.710 -1.321 4.527 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.992 -2.558 3.278 1.00 11.66 H new ATOM 1079 N HIS A 68 0.279 -1.621 6.246 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.071 -1.715 6.776 1.00 4.17 C ATOM 1081 C HIS A 68 -1.994 -0.957 5.824 1.00 5.32 C ATOM 1082 O HIS A 68 -1.747 0.129 5.318 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.242 -1.211 8.213 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.671 -2.361 9.041 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.808 -2.975 9.840 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.936 -2.922 9.232 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.525 -3.864 10.587 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -2.821 -3.871 10.244 1.00 16.30 N ATOM 0 H HIS A 68 0.709 -0.709 6.404 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.324 -2.773 6.836 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.306 -0.797 8.588 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.983 -0.412 8.253 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.837 -2.667 8.694 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.100 -4.486 11.361 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -3.563 -4.448 10.640 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.167 -1.645 5.481 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.116 -1.197 4.535 1.00 3.97 C ATOM 1098 C LEU A 69 -5.463 -0.899 5.155 1.00 5.07 C ATOM 1099 O LEU A 69 -6.014 -1.838 5.737 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.371 -2.328 3.495 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.467 -2.147 2.416 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.034 -1.088 1.399 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.717 -3.450 1.609 1.00 9.96 C ATOM 0 H LEU A 69 -3.419 -2.539 5.904 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.705 -0.289 4.093 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.430 -2.511 2.976 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.609 -3.234 4.052 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.373 -1.858 2.948 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.812 -0.968 0.645 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.874 -0.138 1.909 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.108 -1.402 0.918 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.494 -3.274 0.865 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.796 -3.750 1.109 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.037 -4.242 2.286 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.931 0.369 5.161 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.218 0.790 5.673 1.00 6.26 C ATOM 1117 C VAL A 70 -8.088 1.329 4.529 1.00 9.22 C ATOM 1118 O VAL A 70 -7.666 2.109 3.633 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.161 1.622 6.914 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.512 0.843 8.020 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.625 3.058 6.811 1.00 8.54 C ATOM 0 H VAL A 70 -5.385 1.147 4.789 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.733 -0.091 6.057 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.209 1.821 7.139 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.473 1.454 8.922 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.091 -0.059 8.218 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.500 0.567 7.725 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.648 3.527 7.795 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.599 3.038 6.443 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.247 3.630 6.122 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.333 0.872 4.469 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.299 1.226 3.429 1.00 16.06 C ATOM 1133 C LEU A 71 -11.374 2.182 3.868 1.00 18.09 C ATOM 1134 O LEU A 71 -11.978 2.074 4.936 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.092 -0.005 2.954 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.221 -1.212 2.602 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.135 -2.272 2.001 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.100 -0.914 1.566 1.00 19.57 C ATOM 0 H LEU A 71 -9.712 0.226 5.161 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.669 1.675 2.661 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.796 -0.294 3.735 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.682 0.271 2.080 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.725 -1.527 3.520 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.548 -3.151 1.736 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.897 -2.550 2.729 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.615 -1.874 1.107 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.531 -1.824 1.374 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.548 -0.563 0.636 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.435 -0.146 1.961 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.650 3.156 3.018 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.759 4.117 3.081 1.00 25.83 C ATOM 1152 C ARG A 72 -14.097 3.364 3.065 1.00 27.74 C ATOM 1153 O ARG A 72 -14.338 2.296 2.406 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.636 5.123 1.985 1.00 28.49 C ATOM 1155 CG ARG A 72 -13.569 6.406 1.889 1.00 31.79 C ATOM 1156 CD ARG A 72 -13.176 7.442 0.782 1.00 34.05 C ATOM 1157 NE ARG A 72 -14.386 8.345 0.631 1.00 35.08 N ATOM 1158 CZ ARG A 72 -14.469 9.372 -0.228 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -13.405 9.720 -0.992 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -15.635 10.005 -0.397 1.00 35.02 N ATOM 0 H ARG A 72 -11.064 3.315 2.199 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.719 4.676 4.016 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.609 5.487 2.011 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.758 4.579 1.048 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -14.592 6.077 1.708 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -13.563 6.912 2.855 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -12.294 8.012 1.072 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.938 6.943 -0.157 1.00 34.05 H new ATOM 0 HE ARG A 72 -15.194 8.158 1.225 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -12.531 9.199 -0.917 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -13.478 10.502 -1.642 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -16.458 9.707 0.127 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -15.701 10.786 -1.049 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.037 3.992 3.818 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.450 3.574 3.871 1.00 30.76 C ATOM 1176 C LEU A 73 -17.169 3.693 2.520 1.00 32.18 C ATOM 1177 O LEU A 73 -16.944 4.608 1.729 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.259 4.321 5.009 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.735 3.993 6.420 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.211 5.136 7.365 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.216 2.584 6.848 1.00 29.11 C ATOM 0 H LEU A 73 -14.830 4.802 4.403 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.423 2.514 4.122 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.201 5.397 4.845 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.311 4.045 4.943 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.646 3.951 6.458 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.859 4.941 8.378 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.807 6.087 7.018 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.300 5.181 7.362 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.841 2.359 7.847 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.306 2.558 6.855 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.840 1.842 6.144 1.00 29.11 H new ATOM 1193 N ARG A 74 -18.146 2.765 2.244 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.927 2.705 1.045 1.00 35.33 C ATOM 1195 C ARG A 74 -20.381 3.098 1.283 1.00 36.22 C ATOM 1196 O ARG A 74 -21.216 3.089 0.384 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.890 1.300 0.328 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.456 0.778 0.136 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.316 -0.504 -0.716 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.893 -1.680 0.060 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.192 -2.791 0.283 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.891 -2.818 0.495 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.847 -3.955 0.385 1.00 41.93 N ATOM 0 H ARG A 74 -18.389 2.027 2.904 1.00 33.82 H new ATOM 0 HA ARG A 74 -18.454 3.431 0.383 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.460 0.580 0.915 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.379 1.378 -0.643 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.861 1.566 -0.327 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.024 0.588 1.118 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.840 -0.385 -1.664 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.268 -0.687 -0.952 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.845 -1.615 0.420 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.356 -1.949 0.495 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.419 -3.707 0.659 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.862 -3.979 0.292 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.330 -4.818 0.556 1.00 41.93 H new ATOM 1217 N GLY A 75 -20.731 3.424 2.600 1.00 36.31 N ATOM 1218 CA GLY A 75 -22.054 3.814 2.986 1.00 36.07 C ATOM 1219 C GLY A 75 -22.415 5.280 2.710 1.00 36.16 C ATOM 1220 O GLY A 75 -23.572 5.667 2.924 1.00 36.26 O ATOM 0 H GLY A 75 -20.067 3.406 3.374 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -22.769 3.177 2.465 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -22.174 3.622 4.052 1.00 36.07 H new ATOM 1224 N GLY A 76 -21.402 5.985 2.146 1.00 36.05 N ATOM 1225 CA GLY A 76 -21.522 7.372 1.737 1.00 36.19 C ATOM 1226 C GLY A 76 -20.168 7.920 1.351 1.00 36.20 C ATOM 1227 O GLY A 76 -19.402 8.067 2.297 1.00 0.00 O ATOM 1228 OXT GLY A 76 -19.902 8.084 0.168 1.00 0.00 O ATOM 0 H GLY A 76 -20.480 5.587 1.969 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -22.209 7.452 0.894 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -21.944 7.963 2.550 1.00 36.19 H new TER 1232 GLY A 76