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 -43:sc= 2.31 USER MOD Set 1.2: A 57 SER OG : rot -38:sc= 1.18 USER MOD Set 2.1: A 7 THR OG1 : rot 100:sc= 0.122 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.175 USER MOD Single : A 1 MET CE :methyl -178:sc= -0.0282 (180deg=-0.0366) USER MOD Single : A 1 MET N :NH3+ -155:sc= 2.39 (180deg=1.93) USER MOD Single : A 2 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= 1.2 (180deg=1.06) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -93:sc= 0.072 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0064 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0985 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -124:sc= 0.453 (180deg=-0.122) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0866 X(o=-0.087,f=-0.36) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 41 GLN : amide:sc= 0.228 K(o=0.23,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 59 TYR OH : rot 50:sc= 0.353 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+ -153:sc= 1.25 (180deg=1.09) USER MOD Single : A 65 SER OG : rot 180:sc= -0.0759 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.112 K(o=0.11,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.183 -7.190 -5.236 1.00 9.67 N ATOM 2 CA MET A 1 11.222 -7.079 -3.736 1.00 10.38 C ATOM 3 C MET A 1 9.824 -7.482 -3.181 1.00 9.62 C ATOM 4 O MET A 1 8.811 -7.289 -3.813 1.00 9.62 O ATOM 5 CB MET A 1 11.492 -5.557 -3.311 1.00 13.77 C ATOM 6 CG MET A 1 11.851 -5.334 -1.821 1.00 16.29 C ATOM 7 SD MET A 1 12.222 -3.593 -1.446 1.00 17.17 S ATOM 8 CE MET A 1 10.436 -3.203 -1.144 1.00 16.11 C ATOM 0 H1 MET A 1 12.145 -7.346 -5.598 1.00 9.67 H new ATOM 0 H2 MET A 1 10.576 -7.989 -5.509 1.00 9.67 H new ATOM 0 H3 MET A 1 10.800 -6.311 -5.639 1.00 9.67 H new ATOM 0 HA MET A 1 12.010 -7.722 -3.344 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.303 -5.165 -3.925 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.604 -4.970 -3.544 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.022 -5.668 -1.197 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.713 -5.949 -1.562 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.329 -2.143 -0.914 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.856 -3.441 -2.035 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.071 -3.795 -0.305 1.00 16.11 H new ATOM 20 N GLN A 2 9.685 -7.976 -1.969 1.00 9.27 N ATOM 21 CA GLN A 2 8.480 -8.428 -1.354 1.00 9.07 C ATOM 22 C GLN A 2 8.097 -7.474 -0.210 1.00 8.72 C ATOM 23 O GLN A 2 8.921 -6.829 0.430 1.00 8.22 O ATOM 24 CB GLN A 2 8.679 -9.931 -0.972 1.00 14.46 C ATOM 25 CG GLN A 2 7.582 -10.600 -0.140 1.00 17.01 C ATOM 26 CD GLN A 2 7.900 -12.060 0.119 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.411 -12.454 1.123 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.785 -12.868 -0.966 1.00 19.49 N ATOM 0 H GLN A 2 10.487 -8.075 -1.346 1.00 9.27 H new ATOM 0 HA GLN A 2 7.617 -8.399 -2.019 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.796 -10.500 -1.894 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.617 -10.017 -0.424 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.472 -10.076 0.809 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.628 -10.520 -0.661 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.346 -12.519 -1.818 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.138 -13.824 -0.929 1.00 19.49 H new ATOM 37 N ILE A 3 6.738 -7.219 -0.100 1.00 5.87 N ATOM 38 CA ILE A 3 6.161 -6.524 1.020 1.00 5.07 C ATOM 39 C ILE A 3 4.895 -7.282 1.333 1.00 4.01 C ATOM 40 O ILE A 3 4.372 -8.066 0.556 1.00 4.61 O ATOM 41 CB ILE A 3 5.800 -5.024 0.753 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.092 -4.867 -0.588 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.036 -4.126 0.860 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.442 -3.509 -0.761 1.00 10.83 C ATOM 0 H ILE A 3 6.056 -7.505 -0.802 1.00 5.87 H new ATOM 0 HA ILE A 3 6.891 -6.494 1.829 1.00 5.07 H new ATOM 0 HB ILE A 3 5.106 -4.698 1.527 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.811 -5.024 -1.392 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.332 -5.642 -0.684 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.752 -3.091 0.669 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.459 -4.207 1.861 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.778 -4.439 0.126 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.955 -3.460 -1.735 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.700 -3.358 0.023 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.202 -2.731 -0.696 1.00 10.83 H new ATOM 56 N PHE A 4 4.399 -7.006 2.552 1.00 4.55 N ATOM 57 CA PHE A 4 3.138 -7.661 3.055 1.00 4.68 C ATOM 58 C PHE A 4 2.084 -6.581 3.232 1.00 5.30 C ATOM 59 O PHE A 4 2.450 -5.660 3.922 1.00 5.58 O ATOM 60 CB PHE A 4 3.372 -8.449 4.391 1.00 4.83 C ATOM 61 CG PHE A 4 4.511 -9.441 4.277 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.415 -10.497 3.414 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.687 -9.331 5.042 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.499 -11.372 3.216 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.762 -10.258 4.883 1.00 10.61 C ATOM 66 CZ PHE A 4 6.667 -11.235 3.924 1.00 8.90 C ATOM 0 H PHE A 4 4.827 -6.352 3.208 1.00 4.55 H new ATOM 0 HA PHE A 4 2.803 -8.399 2.327 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.585 -7.744 5.194 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.458 -8.977 4.664 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.493 -10.662 2.876 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.778 -8.531 5.762 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.410 -12.168 2.492 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.639 -10.191 5.510 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.503 -11.890 3.728 1.00 8.90 H new ATOM 76 N VAL A 5 0.872 -6.627 2.661 1.00 4.44 N ATOM 77 CA VAL A 5 -0.208 -5.694 2.895 1.00 3.87 C ATOM 78 C VAL A 5 -1.216 -6.352 3.844 1.00 4.93 C ATOM 79 O VAL A 5 -2.006 -7.259 3.582 1.00 6.84 O ATOM 80 CB VAL A 5 -0.841 -5.089 1.631 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.984 -4.156 2.035 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.278 -4.298 0.955 1.00 9.13 C ATOM 0 H VAL A 5 0.619 -7.356 1.994 1.00 4.44 H new ATOM 0 HA VAL A 5 0.212 -4.807 3.370 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.251 -5.848 0.965 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.435 -3.725 1.141 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.737 -4.720 2.586 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.596 -3.357 2.666 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.102 -3.837 0.043 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.636 -3.522 1.632 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.100 -4.970 0.707 1.00 9.13 H new ATOM 92 N LYS A 6 -1.275 -5.864 5.093 1.00 6.04 N ATOM 93 CA LYS A 6 -2.238 -6.288 6.076 1.00 6.12 C ATOM 94 C LYS A 6 -3.510 -5.426 6.024 1.00 6.57 C ATOM 95 O LYS A 6 -3.545 -4.234 6.294 1.00 5.76 O ATOM 96 CB LYS A 6 -1.645 -6.259 7.480 1.00 7.45 C ATOM 97 CG LYS A 6 -0.451 -7.237 7.710 1.00 11.12 C ATOM 98 CD LYS A 6 -0.088 -7.311 9.247 1.00 14.54 C ATOM 99 CE LYS A 6 0.864 -8.410 9.647 1.00 18.84 C ATOM 100 NZ LYS A 6 1.305 -8.138 11.002 1.00 20.55 N ATOM 0 H LYS A 6 -0.634 -5.150 5.438 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.509 -7.316 5.835 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.311 -5.244 7.697 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.432 -6.495 8.196 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.710 -8.230 7.343 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.416 -6.903 7.141 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.345 -6.356 9.545 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.011 -7.433 9.813 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.372 -9.381 9.592 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.715 -8.445 8.967 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.965 -8.881 11.308 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.784 -7.215 11.033 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.482 -8.122 11.638 1.00 20.55 H new ATOM 114 N THR A 7 -4.584 -6.053 5.477 1.00 7.41 N ATOM 115 CA THR A 7 -5.960 -5.486 5.396 1.00 7.48 C ATOM 116 C THR A 7 -6.648 -5.608 6.761 1.00 8.75 C ATOM 117 O THR A 7 -6.419 -6.575 7.504 1.00 8.58 O ATOM 118 CB THR A 7 -6.787 -6.143 4.258 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.402 -7.367 4.682 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.995 -6.399 3.021 1.00 9.17 C ATOM 0 H THR A 7 -4.518 -6.986 5.071 1.00 7.41 H new ATOM 0 HA THR A 7 -5.890 -4.428 5.143 1.00 7.48 H new ATOM 0 HB THR A 7 -7.558 -5.412 4.016 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.344 -7.203 4.895 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.635 -6.859 2.268 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.604 -5.457 2.638 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.167 -7.069 3.251 1.00 9.17 H new ATOM 128 N LEU A 8 -7.384 -4.605 7.166 1.00 9.84 N ATOM 129 CA LEU A 8 -7.953 -4.488 8.487 1.00 14.15 C ATOM 130 C LEU A 8 -8.929 -5.618 8.805 1.00 17.37 C ATOM 131 O LEU A 8 -9.164 -5.913 9.989 1.00 17.01 O ATOM 132 CB LEU A 8 -8.546 -3.119 8.777 1.00 16.63 C ATOM 133 CG LEU A 8 -7.580 -1.964 8.985 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.232 -0.566 9.020 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.768 -2.149 10.206 1.00 18.59 C ATOM 0 H LEU A 8 -7.613 -3.816 6.562 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.111 -4.593 9.171 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.209 -2.858 7.952 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.166 -3.204 9.670 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.947 -1.990 8.098 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.462 0.191 9.173 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.743 -0.379 8.075 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.952 -0.521 9.837 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.089 -1.304 10.323 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.425 -2.209 11.074 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.191 -3.070 10.123 1.00 18.59 H new ATOM 147 N THR A 9 -9.456 -6.317 7.806 1.00 18.33 N ATOM 148 CA THR A 9 -10.416 -7.401 7.904 1.00 19.24 C ATOM 149 C THR A 9 -9.767 -8.769 7.906 1.00 19.48 C ATOM 150 O THR A 9 -10.499 -9.736 7.679 1.00 23.14 O ATOM 151 CB THR A 9 -11.290 -7.417 6.622 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.464 -7.330 5.476 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.247 -6.213 6.757 1.00 19.70 C ATOM 0 H THR A 9 -9.202 -6.124 6.837 1.00 18.33 H new ATOM 0 HA THR A 9 -10.963 -7.228 8.831 1.00 19.24 H new ATOM 0 HB THR A 9 -11.861 -8.339 6.509 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.021 -7.342 4.670 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.896 -6.164 5.882 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.855 -6.331 7.654 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.667 -5.293 6.830 1.00 19.70 H new ATOM 161 N GLY A 10 -8.465 -8.936 8.190 1.00 19.43 N ATOM 162 CA GLY A 10 -7.890 -10.191 8.685 1.00 18.74 C ATOM 163 C GLY A 10 -7.035 -10.837 7.641 1.00 17.62 C ATOM 164 O GLY A 10 -6.754 -12.024 7.752 1.00 19.74 O ATOM 0 H GLY A 10 -7.776 -8.192 8.080 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.295 -9.996 9.577 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.690 -10.871 8.977 1.00 18.74 H new ATOM 168 N LYS A 11 -6.612 -10.137 6.602 1.00 13.56 N ATOM 169 CA LYS A 11 -5.858 -10.780 5.518 1.00 11.91 C ATOM 170 C LYS A 11 -4.519 -10.104 5.327 1.00 10.18 C ATOM 171 O LYS A 11 -4.303 -8.894 5.310 1.00 9.10 O ATOM 172 CB LYS A 11 -6.653 -10.728 4.203 1.00 13.43 C ATOM 173 CG LYS A 11 -6.096 -11.506 3.060 1.00 16.69 C ATOM 174 CD LYS A 11 -7.176 -11.515 1.955 1.00 17.92 C ATOM 175 CE LYS A 11 -6.851 -12.574 0.939 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.842 -12.575 -0.134 1.00 21.93 N ATOM 0 H LYS A 11 -6.770 -9.137 6.478 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.694 -11.822 5.794 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.663 -11.087 4.400 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.739 -9.685 3.897 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.175 -11.051 2.696 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.850 -12.522 3.368 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.156 -11.705 2.392 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.226 -10.538 1.474 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.858 -12.397 0.525 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.826 -13.552 1.420 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.725 -13.431 -0.713 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.798 -12.562 0.276 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.710 -11.733 -0.730 1.00 21.93 H new ATOM 190 N THR A 12 -3.446 -10.901 5.096 1.00 9.63 N ATOM 191 CA THR A 12 -2.094 -10.375 4.756 1.00 9.85 C ATOM 192 C THR A 12 -1.793 -10.791 3.304 1.00 11.66 C ATOM 193 O THR A 12 -1.710 -12.001 3.093 1.00 12.33 O ATOM 194 CB THR A 12 -0.992 -10.938 5.661 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.428 -10.871 7.052 1.00 10.91 O ATOM 196 CG2 THR A 12 0.287 -10.218 5.524 1.00 9.63 C ATOM 0 H THR A 12 -3.489 -11.919 5.139 1.00 9.63 H new ATOM 0 HA THR A 12 -2.102 -9.294 4.892 1.00 9.85 H new ATOM 0 HB THR A 12 -0.820 -11.969 5.352 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.726 -11.232 7.633 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.028 -10.662 6.189 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.636 -10.289 4.494 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.145 -9.170 5.788 1.00 9.63 H new ATOM 204 N ILE A 13 -1.670 -9.919 2.325 1.00 10.42 N ATOM 205 CA ILE A 13 -1.437 -10.228 0.937 1.00 11.84 C ATOM 206 C ILE A 13 -0.003 -9.936 0.573 1.00 10.55 C ATOM 207 O ILE A 13 0.580 -8.886 0.841 1.00 11.92 O ATOM 208 CB ILE A 13 -2.397 -9.585 -0.061 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.564 -8.045 0.241 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.724 -10.312 -0.107 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.170 -7.283 -0.964 1.00 16.46 C ATOM 0 H ILE A 13 -1.735 -8.915 2.492 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.643 -11.295 0.849 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.964 -9.676 -1.057 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.204 -7.913 1.113 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.593 -7.617 0.491 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.381 -9.825 -0.828 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.561 -11.348 -0.405 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.187 -10.287 0.880 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.268 -6.227 -0.714 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.516 -7.392 -1.829 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.152 -7.693 -1.197 1.00 16.46 H new ATOM 223 N THR A 14 0.661 -10.905 -0.110 1.00 9.39 N ATOM 224 CA THR A 14 2.074 -10.797 -0.406 1.00 9.63 C ATOM 225 C THR A 14 2.238 -10.276 -1.823 1.00 11.20 C ATOM 226 O THR A 14 1.634 -10.776 -2.766 1.00 11.63 O ATOM 227 CB THR A 14 2.725 -12.160 -0.228 1.00 10.38 C ATOM 228 OG1 THR A 14 2.684 -12.488 1.190 1.00 16.30 O ATOM 229 CG2 THR A 14 4.283 -12.252 -0.461 1.00 11.66 C ATOM 0 H THR A 14 0.223 -11.759 -0.456 1.00 9.39 H new ATOM 0 HA THR A 14 2.563 -10.099 0.274 1.00 9.63 H new ATOM 0 HB THR A 14 2.188 -12.780 -0.946 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.517 -12.197 1.617 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.615 -13.278 -0.301 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.517 -11.950 -1.482 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.795 -11.592 0.239 1.00 11.66 H new ATOM 237 N LEU A 15 3.076 -9.260 -2.058 1.00 8.29 N ATOM 238 CA LEU A 15 2.996 -8.465 -3.286 1.00 9.03 C ATOM 239 C LEU A 15 4.438 -8.414 -3.797 1.00 8.59 C ATOM 240 O LEU A 15 5.372 -8.649 -3.054 1.00 7.79 O ATOM 241 CB LEU A 15 2.578 -6.981 -3.032 1.00 11.08 C ATOM 242 CG LEU A 15 1.139 -6.703 -2.537 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.842 -5.192 -2.477 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.096 -7.463 -3.478 1.00 15.27 C ATOM 0 H LEU A 15 3.814 -8.971 -1.416 1.00 8.29 H new ATOM 0 HA LEU A 15 2.261 -8.909 -3.958 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.269 -6.561 -2.301 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.723 -6.430 -3.961 1.00 11.08 H new ATOM 0 HG LEU A 15 1.040 -7.083 -1.520 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.178 -5.035 -2.125 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.540 -4.711 -1.792 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.953 -4.760 -3.471 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.918 -7.267 -3.130 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.203 -7.106 -4.502 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.290 -8.535 -3.445 1.00 15.27 H new ATOM 256 N GLU A 16 4.741 -8.254 -5.112 1.00 11.04 N ATOM 257 CA GLU A 16 6.036 -8.231 -5.717 1.00 11.50 C ATOM 258 C GLU A 16 6.127 -6.813 -6.366 1.00 10.13 C ATOM 259 O GLU A 16 5.356 -6.487 -7.261 1.00 9.83 O ATOM 260 CB GLU A 16 6.201 -9.322 -6.766 1.00 17.22 C ATOM 261 CG GLU A 16 7.562 -9.438 -7.424 1.00 23.33 C ATOM 262 CD GLU A 16 8.706 -9.652 -6.440 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.736 -10.617 -5.626 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.680 -8.852 -6.597 1.00 28.86 O ATOM 0 H GLU A 16 4.003 -8.130 -5.805 1.00 11.04 H new ATOM 0 HA GLU A 16 6.826 -8.418 -4.989 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.966 -10.279 -6.300 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.459 -9.157 -7.547 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.544 -10.267 -8.131 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.755 -8.533 -8.000 1.00 23.33 H new ATOM 271 N VAL A 17 7.063 -5.998 -5.826 1.00 8.99 N ATOM 272 CA VAL A 17 7.278 -4.550 -6.221 1.00 8.85 C ATOM 273 C VAL A 17 8.779 -4.278 -6.236 1.00 8.04 C ATOM 274 O VAL A 17 9.553 -5.193 -5.898 1.00 8.99 O ATOM 275 CB VAL A 17 6.594 -3.543 -5.256 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.099 -3.781 -5.262 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.183 -3.657 -3.824 1.00 10.54 C ATOM 0 H VAL A 17 7.704 -6.311 -5.097 1.00 8.99 H new ATOM 0 HA VAL A 17 6.826 -4.405 -7.202 1.00 8.85 H new ATOM 0 HB VAL A 17 6.788 -2.527 -5.600 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.616 -3.076 -4.586 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.712 -3.639 -6.271 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.891 -4.799 -4.933 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.687 -2.941 -3.168 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.025 -4.667 -3.445 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.251 -3.443 -3.852 1.00 10.54 H new ATOM 287 N GLU A 18 9.160 -3.087 -6.634 1.00 7.29 N ATOM 288 CA GLU A 18 10.508 -2.571 -6.430 1.00 7.08 C ATOM 289 C GLU A 18 10.381 -1.292 -5.671 1.00 6.45 C ATOM 290 O GLU A 18 9.285 -0.705 -5.616 1.00 5.28 O ATOM 291 CB GLU A 18 11.248 -2.418 -7.760 1.00 10.28 C ATOM 292 CG GLU A 18 11.395 -3.770 -8.528 1.00 12.65 C ATOM 293 CD GLU A 18 12.411 -4.620 -7.884 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.499 -4.118 -7.487 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.206 -5.864 -7.859 1.00 14.33 O ATOM 0 H GLU A 18 8.540 -2.435 -7.115 1.00 7.29 H new ATOM 0 HA GLU A 18 11.115 -3.267 -5.852 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.714 -1.705 -8.388 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.238 -2.001 -7.574 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.437 -4.290 -8.548 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.676 -3.578 -9.564 1.00 12.65 H new ATOM 302 N PRO A 19 11.427 -0.822 -4.985 1.00 7.24 N ATOM 303 CA PRO A 19 11.232 0.305 -4.058 1.00 7.07 C ATOM 304 C PRO A 19 11.247 1.590 -4.773 1.00 6.65 C ATOM 305 O PRO A 19 10.870 2.640 -4.291 1.00 6.37 O ATOM 306 CB PRO A 19 12.503 0.211 -3.184 1.00 7.61 C ATOM 307 CG PRO A 19 13.569 -0.498 -4.019 1.00 8.16 C ATOM 308 CD PRO A 19 12.740 -1.473 -4.837 1.00 7.49 C ATOM 0 HA PRO A 19 10.286 0.258 -3.519 1.00 7.07 H new ATOM 0 HB2 PRO A 19 12.842 1.204 -2.889 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.300 -0.342 -2.267 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.120 0.198 -4.651 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.301 -1.010 -3.395 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.198 -1.664 -5.807 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.650 -2.435 -4.332 1.00 7.49 H new ATOM 316 N SER A 20 11.581 1.529 -6.069 1.00 6.80 N ATOM 317 CA SER A 20 11.483 2.659 -6.963 1.00 6.28 C ATOM 318 C SER A 20 10.106 2.902 -7.620 1.00 8.45 C ATOM 319 O SER A 20 9.859 3.918 -8.279 1.00 7.26 O ATOM 320 CB SER A 20 12.499 2.577 -8.082 1.00 8.57 C ATOM 321 OG SER A 20 12.544 1.262 -8.686 1.00 11.13 O ATOM 0 H SER A 20 11.928 0.681 -6.517 1.00 6.80 H new ATOM 0 HA SER A 20 11.671 3.496 -6.291 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.257 3.317 -8.845 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.486 2.830 -7.694 1.00 8.57 H new ATOM 0 HG SER A 20 13.211 1.254 -9.404 1.00 11.13 H new ATOM 327 N ASP A 21 9.188 1.896 -7.463 1.00 7.50 N ATOM 328 CA ASP A 21 7.763 2.046 -7.783 1.00 7.70 C ATOM 329 C ASP A 21 7.085 3.015 -6.843 1.00 7.08 C ATOM 330 O ASP A 21 7.256 3.085 -5.608 1.00 8.11 O ATOM 331 CB ASP A 21 7.097 0.674 -7.692 1.00 11.00 C ATOM 332 CG ASP A 21 7.681 -0.438 -8.574 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.410 -0.060 -9.529 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.423 -1.635 -8.327 1.00 18.03 O ATOM 0 H ASP A 21 9.432 0.970 -7.112 1.00 7.50 H new ATOM 0 HA ASP A 21 7.667 2.448 -8.792 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.141 0.343 -6.654 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.043 0.790 -7.945 1.00 11.00 H new ATOM 339 N THR A 22 6.138 3.753 -7.443 1.00 5.37 N ATOM 340 CA THR A 22 5.277 4.667 -6.721 1.00 6.01 C ATOM 341 C THR A 22 4.225 3.977 -5.846 1.00 8.01 C ATOM 342 O THR A 22 3.817 2.828 -6.036 1.00 8.11 O ATOM 343 CB THR A 22 4.506 5.687 -7.552 1.00 8.92 C ATOM 344 OG1 THR A 22 3.586 5.144 -8.504 1.00 10.22 O ATOM 345 CG2 THR A 22 5.410 6.580 -8.448 1.00 9.65 C ATOM 0 H THR A 22 5.957 3.723 -8.446 1.00 5.37 H new ATOM 0 HA THR A 22 6.029 5.186 -6.127 1.00 6.01 H new ATOM 0 HB THR A 22 3.998 6.229 -6.755 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.142 5.874 -8.983 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.790 7.280 -9.008 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.108 7.135 -7.822 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.967 5.952 -9.143 1.00 9.65 H new ATOM 353 N ILE A 23 3.770 4.688 -4.785 1.00 8.32 N ATOM 354 CA ILE A 23 2.740 4.187 -3.906 1.00 9.92 C ATOM 355 C ILE A 23 1.418 3.899 -4.636 1.00 10.01 C ATOM 356 O ILE A 23 0.747 2.948 -4.370 1.00 8.71 O ATOM 357 CB ILE A 23 2.603 5.197 -2.792 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.927 5.281 -1.924 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.447 4.765 -1.860 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.393 3.974 -1.230 1.00 12.30 C ATOM 0 H ILE A 23 4.117 5.614 -4.535 1.00 8.32 H new ATOM 0 HA ILE A 23 3.018 3.214 -3.500 1.00 9.92 H new ATOM 0 HB ILE A 23 2.409 6.171 -3.241 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.734 5.630 -2.568 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.782 6.040 -1.156 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.341 5.489 -1.052 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.519 4.718 -2.429 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.665 3.783 -1.441 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.308 4.166 -0.669 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.616 3.627 -0.549 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.583 3.210 -1.984 1.00 12.30 H new ATOM 372 N GLU A 24 1.032 4.687 -5.639 1.00 9.54 N ATOM 373 CA GLU A 24 -0.034 4.466 -6.577 1.00 11.81 C ATOM 374 C GLU A 24 0.104 3.231 -7.399 1.00 11.14 C ATOM 375 O GLU A 24 -0.839 2.432 -7.559 1.00 10.62 O ATOM 376 CB GLU A 24 -0.182 5.644 -7.553 1.00 19.24 C ATOM 377 CG GLU A 24 -1.229 5.502 -8.669 1.00 27.76 C ATOM 378 CD GLU A 24 -1.231 6.725 -9.522 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.510 7.844 -9.000 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.116 6.605 -10.801 1.00 36.51 O ATOM 0 H GLU A 24 1.509 5.571 -5.819 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.913 4.357 -5.941 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.424 6.535 -6.974 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.787 5.821 -8.019 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.008 4.625 -9.277 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.217 5.349 -8.235 1.00 27.76 H new ATOM 387 N ASN A 25 1.359 2.923 -7.898 1.00 9.43 N ATOM 388 CA ASN A 25 1.641 1.639 -8.504 1.00 10.96 C ATOM 389 C ASN A 25 1.495 0.405 -7.589 1.00 9.68 C ATOM 390 O ASN A 25 0.962 -0.597 -8.059 1.00 9.33 O ATOM 391 CB ASN A 25 3.131 1.735 -9.100 1.00 16.78 C ATOM 392 CG ASN A 25 3.368 0.749 -10.205 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.849 -0.333 -9.918 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.117 1.088 -11.488 1.00 24.70 N ATOM 0 H ASN A 25 2.154 3.562 -7.875 1.00 9.43 H new ATOM 0 HA ASN A 25 0.882 1.464 -9.267 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.306 2.744 -9.473 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.851 1.561 -8.301 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.331 0.433 -12.240 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.714 1.999 -11.705 1.00 24.70 H new ATOM 401 N VAL A 26 1.828 0.443 -6.277 1.00 6.52 N ATOM 402 CA VAL A 26 1.512 -0.602 -5.359 1.00 5.53 C ATOM 403 C VAL A 26 -0.008 -0.762 -5.136 1.00 4.42 C ATOM 404 O VAL A 26 -0.454 -1.888 -5.015 1.00 3.40 O ATOM 405 CB VAL A 26 2.191 -0.362 -4.005 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.927 -1.667 -3.187 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.657 -0.111 -4.256 1.00 8.12 C ATOM 0 H VAL A 26 2.329 1.223 -5.852 1.00 6.52 H new ATOM 0 HA VAL A 26 1.886 -1.522 -5.808 1.00 5.53 H new ATOM 0 HB VAL A 26 1.814 0.501 -3.455 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.382 -1.577 -2.201 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.853 -1.817 -3.078 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.361 -2.519 -3.710 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.164 0.063 -3.307 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.096 -0.979 -4.748 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.772 0.765 -4.895 1.00 8.12 H new ATOM 417 N LYS A 27 -0.894 0.281 -5.272 1.00 2.64 N ATOM 418 CA LYS A 27 -2.312 0.187 -5.241 1.00 4.14 C ATOM 419 C LYS A 27 -2.960 -0.635 -6.337 1.00 5.58 C ATOM 420 O LYS A 27 -3.910 -1.380 -6.164 1.00 4.11 O ATOM 421 CB LYS A 27 -2.992 1.627 -5.134 1.00 3.97 C ATOM 422 CG LYS A 27 -2.573 2.452 -3.898 1.00 7.45 C ATOM 423 CD LYS A 27 -3.264 3.793 -3.754 1.00 9.02 C ATOM 424 CE LYS A 27 -3.115 4.374 -2.315 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.807 5.751 -2.177 1.00 15.47 N ATOM 0 H LYS A 27 -0.574 1.239 -5.411 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.505 -0.384 -4.333 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.749 2.195 -6.032 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.075 1.502 -5.119 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.770 1.862 -3.003 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.497 2.618 -3.940 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.845 4.496 -4.474 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.322 3.684 -3.993 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.545 3.677 -1.595 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.057 4.473 -2.070 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.118 6.454 -1.841 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.180 6.046 -3.102 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.589 5.680 -1.495 1.00 15.47 H new ATOM 439 N ALA A 28 -2.355 -0.708 -7.554 1.00 6.61 N ATOM 440 CA ALA A 28 -2.703 -1.637 -8.590 1.00 7.74 C ATOM 441 C ALA A 28 -2.376 -3.105 -8.286 1.00 9.17 C ATOM 442 O ALA A 28 -3.057 -4.012 -8.800 1.00 11.45 O ATOM 443 CB ALA A 28 -1.963 -1.219 -9.848 1.00 7.68 C ATOM 0 H ALA A 28 -1.590 -0.088 -7.819 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.787 -1.598 -8.695 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.206 -1.906 -10.658 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.262 -0.209 -10.127 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.889 -1.241 -9.663 1.00 7.68 H new ATOM 449 N LYS A 29 -1.384 -3.318 -7.452 1.00 8.96 N ATOM 450 CA LYS A 29 -0.980 -4.645 -7.065 1.00 7.90 C ATOM 451 C LYS A 29 -2.007 -5.176 -6.037 1.00 6.92 C ATOM 452 O LYS A 29 -2.443 -6.316 -6.196 1.00 6.87 O ATOM 453 CB LYS A 29 0.391 -4.593 -6.341 1.00 10.28 C ATOM 454 CG LYS A 29 1.531 -3.952 -7.231 1.00 14.94 C ATOM 455 CD LYS A 29 1.994 -4.854 -8.384 1.00 19.69 C ATOM 456 CE LYS A 29 3.267 -4.429 -9.125 1.00 22.63 C ATOM 457 NZ LYS A 29 3.556 -5.333 -10.270 1.00 24.98 N ATOM 0 H LYS A 29 -0.835 -2.573 -7.023 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.918 -5.275 -7.953 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.289 -4.018 -5.420 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.684 -5.603 -6.055 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.172 -3.008 -7.641 1.00 14.94 H new ATOM 0 HG3 LYS A 29 2.387 -3.719 -6.597 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.150 -5.858 -7.989 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.184 -4.920 -9.110 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.155 -3.407 -9.486 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.110 -4.433 -8.434 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.423 -5.018 -10.750 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.686 -6.304 -9.921 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.761 -5.309 -10.940 1.00 24.98 H new ATOM 471 N ILE A 30 -2.541 -4.317 -5.178 1.00 4.57 N ATOM 472 CA ILE A 30 -3.671 -4.446 -4.346 1.00 5.58 C ATOM 473 C ILE A 30 -4.987 -4.646 -5.120 1.00 7.26 C ATOM 474 O ILE A 30 -5.874 -5.442 -4.765 1.00 9.46 O ATOM 475 CB ILE A 30 -3.784 -3.285 -3.365 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.499 -3.261 -2.443 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.051 -3.446 -2.411 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.302 -1.996 -1.608 1.00 2.00 C ATOM 0 H ILE A 30 -2.113 -3.400 -5.053 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.510 -5.362 -3.777 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.883 -2.368 -3.946 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.543 -4.116 -1.768 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.620 -3.398 -3.073 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.100 -2.600 -1.725 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.959 -3.477 -3.014 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.962 -4.371 -1.841 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.392 -2.089 -1.016 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.218 -1.133 -2.269 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.155 -1.862 -0.943 1.00 2.00 H new ATOM 490 N GLN A 31 -5.204 -3.926 -6.233 1.00 7.06 N ATOM 491 CA GLN A 31 -6.356 -4.119 -7.150 1.00 8.67 C ATOM 492 C GLN A 31 -6.298 -5.427 -7.872 1.00 10.90 C ATOM 493 O GLN A 31 -7.332 -6.118 -7.910 1.00 9.63 O ATOM 494 CB GLN A 31 -6.483 -2.921 -8.149 1.00 9.12 C ATOM 495 CG GLN A 31 -7.820 -2.940 -8.808 1.00 10.76 C ATOM 496 CD GLN A 31 -8.025 -1.699 -9.614 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.112 -1.308 -10.346 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.221 -1.060 -9.487 1.00 14.76 N ATOM 0 H GLN A 31 -4.577 -3.179 -6.532 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.254 -4.144 -6.533 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.344 -1.979 -7.618 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.697 -2.981 -8.902 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.902 -3.816 -9.451 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.602 -3.024 -8.054 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.936 -1.435 -8.864 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.402 -0.206 -10.015 1.00 14.76 H new ATOM 507 N ASP A 32 -5.161 -5.895 -8.392 1.00 10.93 N ATOM 508 CA ASP A 32 -4.974 -7.274 -8.885 1.00 14.01 C ATOM 509 C ASP A 32 -5.343 -8.333 -7.842 1.00 14.04 C ATOM 510 O ASP A 32 -6.011 -9.316 -8.161 1.00 13.39 O ATOM 511 CB ASP A 32 -3.592 -7.520 -9.394 1.00 18.01 C ATOM 512 CG ASP A 32 -3.333 -6.865 -10.724 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.218 -6.268 -11.392 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.228 -7.173 -11.281 1.00 25.17 O ATOM 0 H ASP A 32 -4.324 -5.320 -8.487 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.666 -7.371 -9.721 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.871 -7.150 -8.666 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.430 -8.594 -9.486 1.00 18.01 H new ATOM 519 N LYS A 33 -4.862 -8.218 -6.627 1.00 14.22 N ATOM 520 CA LYS A 33 -5.265 -9.178 -5.612 1.00 14.00 C ATOM 521 C LYS A 33 -6.710 -9.102 -5.143 1.00 12.37 C ATOM 522 O LYS A 33 -7.444 -10.139 -5.139 1.00 12.17 O ATOM 523 CB LYS A 33 -4.446 -8.979 -4.309 1.00 18.62 C ATOM 524 CG LYS A 33 -2.937 -9.303 -4.444 1.00 24.00 C ATOM 525 CD LYS A 33 -2.595 -10.806 -4.646 1.00 27.61 C ATOM 526 CE LYS A 33 -1.079 -11.104 -4.669 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.948 -12.576 -4.833 1.00 30.06 N ATOM 0 H LYS A 33 -4.211 -7.496 -6.317 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.101 -10.127 -6.122 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.555 -7.945 -3.980 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.872 -9.608 -3.527 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.535 -8.740 -5.286 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.425 -8.948 -3.550 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.057 -11.385 -3.846 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.037 -11.147 -5.582 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.591 -10.576 -5.488 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.603 -10.771 -3.747 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.059 -12.835 -4.855 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.412 -13.057 -4.036 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.400 -12.868 -5.723 1.00 30.06 H new ATOM 541 N GLU A 34 -7.167 -7.936 -4.653 1.00 10.11 N ATOM 542 CA GLU A 34 -8.427 -7.803 -3.852 1.00 10.07 C ATOM 543 C GLU A 34 -9.457 -7.009 -4.599 1.00 9.32 C ATOM 544 O GLU A 34 -10.616 -6.870 -4.238 1.00 11.61 O ATOM 545 CB GLU A 34 -8.150 -7.130 -2.462 1.00 14.77 C ATOM 546 CG GLU A 34 -7.136 -7.888 -1.639 1.00 18.75 C ATOM 547 CD GLU A 34 -7.695 -9.175 -1.048 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.534 -9.133 -0.156 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.428 -10.234 -1.668 1.00 25.19 O ATOM 0 H GLU A 34 -6.682 -7.050 -4.794 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.809 -8.810 -3.682 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.795 -6.112 -2.620 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.084 -7.059 -1.905 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.274 -8.125 -2.262 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.780 -7.248 -0.832 1.00 18.75 H new ATOM 556 N GLY A 35 -9.123 -6.471 -5.818 1.00 7.22 N ATOM 557 CA GLY A 35 -10.126 -5.867 -6.659 1.00 6.29 C ATOM 558 C GLY A 35 -10.585 -4.552 -6.289 1.00 6.93 C ATOM 559 O GLY A 35 -11.542 -3.976 -6.824 1.00 7.41 O ATOM 0 H GLY A 35 -8.178 -6.459 -6.203 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.731 -5.815 -7.673 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.989 -6.532 -6.687 1.00 6.29 H new ATOM 563 N ILE A 36 -9.879 -3.923 -5.355 1.00 5.86 N ATOM 564 CA ILE A 36 -10.226 -2.644 -4.785 1.00 6.07 C ATOM 565 C ILE A 36 -9.695 -1.477 -5.649 1.00 6.36 C ATOM 566 O ILE A 36 -8.512 -1.476 -5.900 1.00 6.18 O ATOM 567 CB ILE A 36 -9.670 -2.418 -3.421 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.741 -3.663 -2.554 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.490 -1.228 -2.790 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.179 -3.372 -1.068 1.00 9.49 C ATOM 0 H ILE A 36 -9.020 -4.312 -4.966 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.315 -2.667 -4.741 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.610 -2.173 -3.484 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.773 -4.009 -2.494 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.162 -4.464 -3.014 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.119 -1.023 -1.786 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.374 -0.338 -3.409 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.544 -1.499 -2.739 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.242 -4.281 -0.470 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.140 -3.050 -1.129 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.775 -2.588 -0.600 1.00 9.49 H new ATOM 582 N PRO A 37 -10.506 -0.525 -6.106 1.00 8.65 N ATOM 583 CA PRO A 37 -9.981 0.772 -6.569 1.00 9.18 C ATOM 584 C PRO A 37 -8.902 1.504 -5.698 1.00 9.85 C ATOM 585 O PRO A 37 -9.077 1.761 -4.484 1.00 8.51 O ATOM 586 CB PRO A 37 -11.275 1.618 -6.709 1.00 11.42 C ATOM 587 CG PRO A 37 -12.328 0.557 -6.962 1.00 9.27 C ATOM 588 CD PRO A 37 -11.968 -0.586 -6.122 1.00 8.33 C ATOM 0 HA PRO A 37 -9.397 0.619 -7.476 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.485 2.193 -5.807 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.209 2.330 -7.532 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.322 0.927 -6.710 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.351 0.274 -8.015 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.388 -0.500 -5.120 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.330 -1.526 -6.540 1.00 8.33 H new ATOM 596 N PRO A 38 -7.856 2.012 -6.302 1.00 8.71 N ATOM 597 CA PRO A 38 -6.893 2.864 -5.600 1.00 9.08 C ATOM 598 C PRO A 38 -7.333 4.107 -4.808 1.00 9.28 C ATOM 599 O PRO A 38 -6.568 4.588 -3.953 1.00 6.50 O ATOM 600 CB PRO A 38 -5.901 3.241 -6.725 1.00 10.31 C ATOM 601 CG PRO A 38 -5.875 1.995 -7.663 1.00 10.81 C ATOM 602 CD PRO A 38 -7.354 1.587 -7.663 1.00 12.00 C ATOM 0 HA PRO A 38 -6.523 2.288 -4.752 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.229 4.133 -7.260 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.910 3.456 -6.324 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.516 2.241 -8.663 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.231 1.204 -7.278 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.904 2.083 -8.463 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.471 0.514 -7.813 1.00 12.00 H new ATOM 610 N ASP A 39 -8.553 4.617 -5.065 1.00 11.20 N ATOM 611 CA ASP A 39 -9.280 5.665 -4.330 1.00 14.96 C ATOM 612 C ASP A 39 -9.758 5.236 -2.935 1.00 13.99 C ATOM 613 O ASP A 39 -9.970 6.083 -2.040 1.00 13.75 O ATOM 614 CB ASP A 39 -10.547 5.957 -5.152 1.00 24.16 C ATOM 615 CG ASP A 39 -10.123 6.732 -6.344 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.439 7.750 -6.231 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.525 6.267 -7.409 1.00 34.22 O ATOM 0 H ASP A 39 -9.098 4.277 -5.857 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.604 6.510 -4.198 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.036 5.029 -5.449 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.268 6.522 -4.561 1.00 24.16 H new ATOM 622 N GLN A 40 -9.958 3.910 -2.770 1.00 11.60 N ATOM 623 CA GLN A 40 -10.614 3.401 -1.546 1.00 10.76 C ATOM 624 C GLN A 40 -9.586 2.960 -0.542 1.00 8.01 C ATOM 625 O GLN A 40 -9.878 2.452 0.543 1.00 8.96 O ATOM 626 CB GLN A 40 -11.614 2.225 -1.802 1.00 11.14 C ATOM 627 CG GLN A 40 -12.925 2.592 -2.534 1.00 14.85 C ATOM 628 CD GLN A 40 -13.783 1.356 -2.968 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.583 0.190 -2.599 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.844 1.628 -3.769 1.00 18.16 N ATOM 0 H GLN A 40 -9.685 3.194 -3.444 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.197 4.237 -1.160 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.100 1.459 -2.382 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.871 1.779 -0.841 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.526 3.227 -1.884 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.682 3.181 -3.419 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.018 2.584 -4.078 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.468 0.876 -4.062 1.00 18.16 H new ATOM 639 N GLN A 41 -8.335 3.061 -0.942 1.00 6.52 N ATOM 640 CA GLN A 41 -7.154 2.496 -0.251 1.00 3.87 C ATOM 641 C GLN A 41 -6.378 3.656 0.394 1.00 4.79 C ATOM 642 O GLN A 41 -5.620 4.473 -0.231 1.00 6.34 O ATOM 643 CB GLN A 41 -6.246 1.817 -1.307 1.00 4.20 C ATOM 644 CG GLN A 41 -6.856 0.673 -2.142 1.00 3.20 C ATOM 645 CD GLN A 41 -5.864 0.043 -3.067 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.670 0.025 -2.646 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.290 -0.531 -4.189 1.00 7.13 N ATOM 0 H GLN A 41 -8.083 3.559 -1.796 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.458 1.772 0.505 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.897 2.587 -1.995 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.367 1.427 -0.794 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.256 -0.088 -1.472 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.694 1.059 -2.722 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.273 -0.467 -4.453 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.634 -1.035 -4.785 1.00 7.13 H new ATOM 656 N ARG A 42 -6.548 3.759 1.772 1.00 5.73 N ATOM 657 CA ARG A 42 -5.560 4.507 2.561 1.00 6.97 C ATOM 658 C ARG A 42 -4.571 3.500 3.087 1.00 7.15 C ATOM 659 O ARG A 42 -4.903 2.343 3.389 1.00 7.33 O ATOM 660 CB ARG A 42 -6.174 5.284 3.731 1.00 13.23 C ATOM 661 CG ARG A 42 -5.167 5.955 4.700 1.00 21.27 C ATOM 662 CD ARG A 42 -5.743 6.802 5.783 1.00 26.14 C ATOM 663 NE ARG A 42 -6.437 8.025 5.083 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.984 8.992 5.807 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.915 9.061 7.173 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.568 10.051 5.191 1.00 36.39 N ATOM 0 H ARG A 42 -7.318 3.351 2.302 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.095 5.255 1.919 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.828 6.056 3.326 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.802 4.603 4.305 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.567 5.172 5.163 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.487 6.571 4.111 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.462 6.236 6.375 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.963 7.139 6.466 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.467 8.076 4.065 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.419 8.339 7.696 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.359 9.834 7.668 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.586 10.102 4.172 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.989 10.796 5.747 1.00 36.39 H new ATOM 680 N LEU A 43 -3.252 3.824 3.193 1.00 4.65 N ATOM 681 CA LEU A 43 -2.222 2.860 3.531 1.00 3.51 C ATOM 682 C LEU A 43 -1.421 3.422 4.719 1.00 5.56 C ATOM 683 O LEU A 43 -1.161 4.585 4.694 1.00 4.19 O ATOM 684 CB LEU A 43 -1.284 2.652 2.266 1.00 3.74 C ATOM 685 CG LEU A 43 -2.036 2.184 1.008 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.132 2.177 -0.213 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.588 0.765 1.164 1.00 6.41 C ATOM 0 H LEU A 43 -2.896 4.768 3.042 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.652 1.897 3.807 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.773 3.589 2.045 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.515 1.920 2.512 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.853 2.893 0.877 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.697 1.841 -1.082 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.755 3.184 -0.392 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.294 1.501 -0.042 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.111 0.476 0.252 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.766 0.073 1.346 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.281 0.734 2.005 1.00 6.41 H new ATOM 699 N ILE A 44 -1.116 2.615 5.743 1.00 4.58 N ATOM 700 CA ILE A 44 -0.300 3.041 6.877 1.00 5.55 C ATOM 701 C ILE A 44 0.976 2.242 7.110 1.00 5.46 C ATOM 702 O ILE A 44 0.902 1.017 7.151 1.00 6.04 O ATOM 703 CB ILE A 44 -1.170 3.039 8.180 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.569 3.725 8.145 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.424 3.557 9.425 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.414 5.254 7.902 1.00 13.90 C ATOM 0 H ILE A 44 -1.431 1.647 5.805 1.00 4.58 H new ATOM 0 HA ILE A 44 0.039 4.045 6.621 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.365 1.968 8.244 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.178 3.284 7.356 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.091 3.550 9.086 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.090 3.526 10.287 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.446 2.929 9.616 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.100 4.583 9.254 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.399 5.721 7.880 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.823 5.692 8.706 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.911 5.422 6.949 1.00 13.90 H new ATOM 718 N PHE A 45 2.088 2.871 7.314 1.00 6.75 N ATOM 719 CA PHE A 45 3.302 2.233 7.815 1.00 4.70 C ATOM 720 C PHE A 45 3.977 3.279 8.747 1.00 6.34 C ATOM 721 O PHE A 45 4.297 4.410 8.362 1.00 5.45 O ATOM 722 CB PHE A 45 4.237 1.874 6.652 1.00 5.51 C ATOM 723 CG PHE A 45 5.606 1.328 7.045 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.720 0.120 7.740 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.806 1.958 6.588 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.984 -0.403 8.100 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.034 1.362 6.903 1.00 6.64 C ATOM 728 CZ PHE A 45 8.191 0.284 7.720 1.00 6.84 C ATOM 0 H PHE A 45 2.199 3.870 7.138 1.00 6.75 H new ATOM 0 HA PHE A 45 3.078 1.307 8.345 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.739 1.135 6.025 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.384 2.764 6.040 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.826 -0.424 8.007 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.766 2.872 6.014 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.044 -1.323 8.663 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.924 1.790 6.465 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.164 -0.037 8.063 1.00 6.84 H new ATOM 738 N ALA A 46 4.393 2.861 9.951 1.00 6.53 N ATOM 739 CA ALA A 46 5.294 3.580 10.871 1.00 7.15 C ATOM 740 C ALA A 46 4.590 4.834 11.341 1.00 9.00 C ATOM 741 O ALA A 46 5.162 5.872 11.585 1.00 11.15 O ATOM 742 CB ALA A 46 6.667 3.768 10.203 1.00 8.99 C ATOM 0 H ALA A 46 4.095 1.963 10.333 1.00 6.53 H new ATOM 0 HA ALA A 46 5.517 3.018 11.778 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.333 4.299 10.883 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.093 2.793 9.966 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.549 4.345 9.286 1.00 8.99 H new ATOM 748 N GLY A 47 3.234 4.731 11.393 1.00 9.35 N ATOM 749 CA GLY A 47 2.257 5.749 11.876 1.00 11.68 C ATOM 750 C GLY A 47 2.036 6.851 10.846 1.00 11.14 C ATOM 751 O GLY A 47 1.393 7.874 11.063 1.00 13.93 O ATOM 0 H GLY A 47 2.763 3.882 11.079 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.307 5.264 12.100 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.618 6.187 12.806 1.00 11.68 H new ATOM 755 N LYS A 48 2.548 6.631 9.612 1.00 10.47 N ATOM 756 CA LYS A 48 2.585 7.592 8.558 1.00 8.82 C ATOM 757 C LYS A 48 1.856 7.023 7.385 1.00 7.68 C ATOM 758 O LYS A 48 2.156 5.925 6.969 1.00 6.47 O ATOM 759 CB LYS A 48 4.031 7.988 8.082 1.00 9.74 C ATOM 760 CG LYS A 48 5.000 8.595 9.200 1.00 14.14 C ATOM 761 CD LYS A 48 4.552 9.959 9.846 1.00 16.32 C ATOM 762 CE LYS A 48 4.460 11.047 8.809 1.00 20.04 C ATOM 763 NZ LYS A 48 4.063 12.334 9.375 1.00 23.92 N ATOM 0 H LYS A 48 2.955 5.735 9.344 1.00 10.47 H new ATOM 0 HA LYS A 48 2.127 8.499 8.953 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.507 7.103 7.660 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.939 8.716 7.276 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.107 7.858 9.996 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.987 8.733 8.759 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.585 9.834 10.333 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.263 10.249 10.620 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.426 11.155 8.315 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.741 10.754 8.044 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.015 13.046 8.618 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.129 12.243 9.824 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.761 12.631 10.086 1.00 23.92 H new ATOM 777 N GLN A 49 0.847 7.754 6.832 1.00 8.89 N ATOM 778 CA GLN A 49 0.207 7.414 5.569 1.00 7.18 C ATOM 779 C GLN A 49 1.141 7.383 4.390 1.00 8.23 C ATOM 780 O GLN A 49 2.147 8.062 4.351 1.00 9.70 O ATOM 781 CB GLN A 49 -1.177 8.028 5.275 1.00 11.67 C ATOM 782 CG GLN A 49 -1.153 9.567 5.111 1.00 15.82 C ATOM 783 CD GLN A 49 -2.525 10.227 4.880 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.804 11.302 5.431 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.413 9.583 4.118 1.00 20.67 N ATOM 0 H GLN A 49 0.468 8.595 7.267 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.070 6.376 5.751 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.577 7.581 4.365 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.859 7.768 6.084 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -0.704 10.004 6.003 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -0.503 9.816 4.272 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.160 8.700 3.675 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.345 9.974 3.979 1.00 20.67 H new ATOM 794 N LEU A 50 0.838 6.532 3.366 1.00 6.51 N ATOM 795 CA LEU A 50 1.626 6.536 2.205 1.00 7.41 C ATOM 796 C LEU A 50 0.941 7.275 1.045 1.00 8.27 C ATOM 797 O LEU A 50 -0.171 7.081 0.554 1.00 8.34 O ATOM 798 CB LEU A 50 1.967 5.104 1.762 1.00 7.13 C ATOM 799 CG LEU A 50 2.536 4.217 2.858 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.918 2.829 2.302 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.801 4.734 3.551 1.00 9.11 C ATOM 0 H LEU A 50 0.063 5.869 3.366 1.00 6.51 H new ATOM 0 HA LEU A 50 2.544 7.066 2.457 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.065 4.636 1.367 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.685 5.153 0.944 1.00 7.13 H new ATOM 0 HG LEU A 50 1.726 4.192 3.587 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.322 2.214 3.106 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.033 2.347 1.887 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.669 2.944 1.520 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.116 4.021 4.313 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.596 4.853 2.815 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.592 5.696 4.019 1.00 9.11 H new ATOM 813 N GLU A 51 1.665 8.351 0.687 1.00 9.43 N ATOM 814 CA GLU A 51 1.214 9.303 -0.282 1.00 11.90 C ATOM 815 C GLU A 51 1.521 8.773 -1.691 1.00 11.49 C ATOM 816 O GLU A 51 2.667 8.471 -2.058 1.00 9.88 O ATOM 817 CB GLU A 51 1.854 10.734 -0.121 1.00 16.56 C ATOM 818 CG GLU A 51 1.437 11.405 1.173 1.00 26.06 C ATOM 819 CD GLU A 51 1.840 12.873 1.183 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.998 13.222 1.468 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.884 13.713 1.074 1.00 33.44 O ATOM 0 H GLU A 51 2.582 8.564 1.078 1.00 9.43 H new ATOM 0 HA GLU A 51 0.142 9.422 -0.122 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.940 10.650 -0.151 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.559 11.359 -0.964 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.358 11.320 1.299 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.898 10.892 2.017 1.00 26.06 H new ATOM 828 N ASP A 52 0.484 8.670 -2.528 1.00 12.71 N ATOM 829 CA ASP A 52 0.330 8.019 -3.743 1.00 16.56 C ATOM 830 C ASP A 52 1.446 8.399 -4.807 1.00 15.83 C ATOM 831 O ASP A 52 1.946 7.503 -5.466 1.00 17.21 O ATOM 832 CB ASP A 52 -1.148 7.964 -4.297 1.00 21.05 C ATOM 833 CG ASP A 52 -1.614 9.356 -4.653 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.196 10.111 -3.838 1.00 25.82 O ATOM 835 OD2 ASP A 52 -1.472 9.728 -5.827 1.00 28.37 O ATOM 0 H ASP A 52 -0.388 9.137 -2.282 1.00 12.71 H new ATOM 0 HA ASP A 52 0.520 6.970 -3.518 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.193 7.320 -5.175 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.811 7.529 -3.549 1.00 21.05 H new ATOM 840 N GLY A 53 1.824 9.669 -4.937 1.00 15.00 N ATOM 841 CA GLY A 53 2.780 10.206 -5.834 1.00 11.77 C ATOM 842 C GLY A 53 4.203 10.211 -5.369 1.00 11.10 C ATOM 843 O GLY A 53 5.102 10.642 -6.059 1.00 11.25 O ATOM 0 H GLY A 53 1.415 10.396 -4.350 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.728 9.643 -6.766 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.493 11.232 -6.065 1.00 11.77 H new ATOM 847 N ARG A 54 4.518 9.631 -4.163 1.00 8.53 N ATOM 848 CA ARG A 54 5.819 9.313 -3.660 1.00 9.05 C ATOM 849 C ARG A 54 6.192 7.858 -4.003 1.00 8.96 C ATOM 850 O ARG A 54 5.348 7.079 -4.486 1.00 11.60 O ATOM 851 CB ARG A 54 5.733 9.604 -2.168 1.00 7.97 C ATOM 852 CG ARG A 54 5.313 11.037 -1.802 1.00 9.62 C ATOM 853 CD ARG A 54 5.660 11.454 -0.378 1.00 12.20 C ATOM 854 NE ARG A 54 5.128 12.865 -0.195 1.00 18.23 N ATOM 855 CZ ARG A 54 5.947 13.944 -0.256 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.229 13.912 -0.515 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.378 15.115 0.035 1.00 23.38 N ATOM 0 H ARG A 54 3.787 9.371 -3.501 1.00 8.53 H new ATOM 0 HA ARG A 54 6.620 9.901 -4.109 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.023 8.909 -1.719 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.705 9.402 -1.718 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.789 11.730 -2.496 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.237 11.134 -1.943 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.210 10.774 0.345 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.738 11.423 -0.217 1.00 12.20 H new ATOM 0 HE ARG A 54 4.132 13.004 -0.022 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.691 13.020 -0.692 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.766 14.779 -0.540 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.389 15.154 0.282 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.932 15.971 0.010 1.00 23.38 H new ATOM 871 N THR A 55 7.474 7.445 -3.792 1.00 9.05 N ATOM 872 CA THR A 55 7.928 6.079 -4.058 1.00 9.03 C ATOM 873 C THR A 55 7.941 5.308 -2.699 1.00 8.15 C ATOM 874 O THR A 55 7.765 5.868 -1.622 1.00 5.91 O ATOM 875 CB THR A 55 9.168 5.796 -4.847 1.00 11.15 C ATOM 876 OG1 THR A 55 10.339 6.073 -4.097 1.00 11.95 O ATOM 877 CG2 THR A 55 9.262 6.654 -6.198 1.00 11.71 C ATOM 0 H THR A 55 8.206 8.058 -3.434 1.00 9.05 H new ATOM 0 HA THR A 55 7.196 5.731 -4.787 1.00 9.03 H new ATOM 0 HB THR A 55 9.103 4.736 -5.093 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.225 6.918 -3.613 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.183 6.404 -6.725 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.407 6.426 -6.834 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.261 7.717 -5.955 1.00 11.71 H new ATOM 885 N LEU A 56 8.062 3.962 -2.776 1.00 6.91 N ATOM 886 CA LEU A 56 8.265 3.138 -1.578 1.00 8.29 C ATOM 887 C LEU A 56 9.539 3.494 -0.891 1.00 8.05 C ATOM 888 O LEU A 56 9.528 3.608 0.326 1.00 10.17 O ATOM 889 CB LEU A 56 8.332 1.680 -2.016 1.00 6.60 C ATOM 890 CG LEU A 56 6.933 0.985 -2.222 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.106 -0.386 -2.929 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.186 0.913 -0.885 1.00 8.64 C ATOM 0 H LEU A 56 8.022 3.435 -3.649 1.00 6.91 H new ATOM 0 HA LEU A 56 7.443 3.307 -0.883 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.892 1.621 -2.950 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.895 1.117 -1.271 1.00 6.60 H new ATOM 0 HG LEU A 56 6.309 1.581 -2.889 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.130 -0.852 -3.063 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.574 -0.237 -3.902 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.736 -1.033 -2.319 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.219 0.432 -1.034 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.773 0.335 -0.171 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.034 1.921 -0.499 1.00 8.64 H new ATOM 904 N SER A 57 10.666 3.766 -1.572 1.00 8.92 N ATOM 905 CA SER A 57 11.977 4.141 -1.048 1.00 9.00 C ATOM 906 C SER A 57 11.938 5.282 -0.090 1.00 9.44 C ATOM 907 O SER A 57 12.694 5.293 0.914 1.00 10.91 O ATOM 908 CB SER A 57 13.085 4.474 -2.097 1.00 10.32 C ATOM 909 OG SER A 57 12.706 5.570 -2.978 1.00 13.59 O ATOM 0 H SER A 57 10.676 3.723 -2.591 1.00 8.92 H new ATOM 0 HA SER A 57 12.253 3.212 -0.549 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.008 4.732 -1.577 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.294 3.587 -2.695 1.00 10.32 H new ATOM 0 HG SER A 57 11.750 5.507 -3.186 1.00 13.59 H new ATOM 915 N ASP A 58 11.072 6.318 -0.320 1.00 9.11 N ATOM 916 CA ASP A 58 10.976 7.604 0.314 1.00 7.91 C ATOM 917 C ASP A 58 10.438 7.403 1.728 1.00 9.12 C ATOM 918 O ASP A 58 10.535 8.213 2.627 1.00 8.61 O ATOM 919 CB ASP A 58 9.847 8.442 -0.375 1.00 8.41 C ATOM 920 CG ASP A 58 10.278 9.026 -1.689 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.957 10.084 -1.662 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.037 8.410 -2.746 1.00 11.70 O ATOM 0 H ASP A 58 10.358 6.225 -1.043 1.00 9.11 H new ATOM 0 HA ASP A 58 11.955 8.082 0.270 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.975 7.808 -0.533 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.539 9.247 0.292 1.00 8.41 H new ATOM 927 N TYR A 59 9.697 6.322 1.988 1.00 7.97 N ATOM 928 CA TYR A 59 9.143 6.022 3.316 1.00 8.45 C ATOM 929 C TYR A 59 10.019 4.950 4.023 1.00 10.98 C ATOM 930 O TYR A 59 9.645 4.470 5.096 1.00 12.95 O ATOM 931 CB TYR A 59 7.714 5.389 3.118 1.00 7.94 C ATOM 932 CG TYR A 59 6.769 6.463 2.657 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.479 7.359 3.699 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.093 6.629 1.452 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.543 8.454 3.491 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.192 7.635 1.280 1.00 6.52 C ATOM 937 CZ TYR A 59 4.955 8.563 2.288 1.00 6.76 C ATOM 938 OH TYR A 59 3.990 9.537 2.080 1.00 7.63 O ATOM 0 H TYR A 59 9.462 5.625 1.281 1.00 7.97 H new ATOM 0 HA TYR A 59 9.109 6.937 3.908 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.756 4.583 2.385 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.362 4.952 4.052 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.954 7.235 4.661 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.287 5.947 0.638 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.327 9.158 4.281 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.654 7.713 0.347 1.00 6.52 H new ATOM 0 HH TYR A 59 4.328 10.404 2.389 1.00 7.63 H new ATOM 948 N ASN A 60 11.150 4.603 3.415 1.00 12.38 N ATOM 949 CA ASN A 60 12.088 3.649 3.911 1.00 13.94 C ATOM 950 C ASN A 60 11.476 2.283 3.901 1.00 14.16 C ATOM 951 O ASN A 60 11.642 1.655 4.917 1.00 14.26 O ATOM 952 CB ASN A 60 12.666 4.052 5.344 1.00 19.23 C ATOM 953 CG ASN A 60 13.275 5.380 5.266 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.697 6.437 5.616 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.523 5.430 4.655 1.00 24.09 N ATOM 0 H ASN A 60 11.434 5.009 2.523 1.00 12.38 H new ATOM 0 HA ASN A 60 12.951 3.639 3.245 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.866 4.049 6.085 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.405 3.320 5.670 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.974 6.330 4.489 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.988 4.567 4.373 1.00 24.09 H new ATOM 962 N ILE A 61 10.877 1.733 2.819 1.00 11.08 N ATOM 963 CA ILE A 61 10.314 0.411 2.819 1.00 11.78 C ATOM 964 C ILE A 61 11.392 -0.480 2.126 1.00 13.74 C ATOM 965 O ILE A 61 12.002 -0.197 1.066 1.00 14.60 O ATOM 966 CB ILE A 61 8.985 0.323 2.135 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.986 1.054 3.101 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.607 -1.176 1.845 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.792 1.714 2.400 1.00 11.42 C ATOM 0 H ILE A 61 10.783 2.218 1.927 1.00 11.08 H new ATOM 0 HA ILE A 61 10.094 0.083 3.835 1.00 11.78 H new ATOM 0 HB ILE A 61 8.973 0.797 1.154 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.611 0.334 3.829 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.531 1.816 3.658 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.638 -1.217 1.348 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.364 -1.624 1.202 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.557 -1.727 2.784 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.155 2.195 3.142 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.153 2.461 1.693 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.219 0.956 1.866 1.00 11.42 H new ATOM 981 N GLN A 62 11.744 -1.597 2.838 1.00 13.97 N ATOM 982 CA GLN A 62 12.868 -2.496 2.465 1.00 15.52 C ATOM 983 C GLN A 62 12.296 -3.899 2.337 1.00 13.94 C ATOM 984 O GLN A 62 11.107 -4.125 2.449 1.00 12.15 O ATOM 985 CB GLN A 62 13.962 -2.431 3.485 1.00 19.53 C ATOM 986 CG GLN A 62 14.747 -1.061 3.380 1.00 26.38 C ATOM 987 CD GLN A 62 15.814 -0.975 4.428 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.819 -0.037 5.239 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.839 -1.870 4.365 1.00 32.71 N ATOM 0 H GLN A 62 11.253 -1.892 3.682 1.00 13.97 H new ATOM 0 HA GLN A 62 13.316 -2.190 1.519 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.540 -2.538 4.484 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.651 -3.263 3.339 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.195 -0.969 2.391 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.052 -0.229 3.494 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.809 -2.632 3.688 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.636 -1.778 4.995 1.00 32.71 H new ATOM 998 N LYS A 63 13.175 -4.917 2.017 1.00 11.73 N ATOM 999 CA LYS A 63 12.822 -6.318 1.775 1.00 11.97 C ATOM 1000 C LYS A 63 12.113 -7.003 2.905 1.00 10.41 C ATOM 1001 O LYS A 63 12.602 -7.208 4.018 1.00 9.59 O ATOM 1002 CB LYS A 63 14.182 -7.129 1.574 1.00 13.73 C ATOM 1003 CG LYS A 63 14.147 -8.658 1.501 1.00 16.98 C ATOM 1004 CD LYS A 63 15.239 -9.231 0.642 1.00 20.19 C ATOM 1005 CE LYS A 63 15.308 -10.759 0.535 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.402 -11.377 1.839 1.00 25.97 N ATOM 0 H LYS A 63 14.177 -4.749 1.924 1.00 11.73 H new ATOM 0 HA LYS A 63 12.150 -6.309 0.917 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.643 -6.769 0.654 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.848 -6.857 2.393 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.233 -9.066 2.508 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.180 -8.975 1.110 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.128 -8.825 -0.364 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.195 -8.874 1.026 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.422 -11.129 0.019 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.171 -11.044 -0.067 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.889 -12.292 1.755 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.938 -10.757 2.479 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.447 -11.527 2.222 1.00 25.97 H new ATOM 1020 N GLU A 64 10.855 -7.465 2.554 1.00 10.04 N ATOM 1021 CA GLU A 64 10.025 -8.220 3.440 1.00 10.94 C ATOM 1022 C GLU A 64 9.433 -7.386 4.633 1.00 9.74 C ATOM 1023 O GLU A 64 9.171 -8.001 5.691 1.00 9.42 O ATOM 1024 CB GLU A 64 10.632 -9.548 3.949 1.00 18.31 C ATOM 1025 CG GLU A 64 10.888 -10.601 2.843 1.00 24.16 C ATOM 1026 CD GLU A 64 11.983 -11.618 3.260 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.205 -11.248 3.422 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.679 -12.836 3.409 1.00 32.61 O ATOM 0 H GLU A 64 10.434 -7.299 1.640 1.00 10.04 H new ATOM 0 HA GLU A 64 9.196 -8.498 2.789 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.574 -9.333 4.453 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.962 -9.977 4.694 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.962 -11.133 2.626 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.190 -10.098 1.924 1.00 24.16 H new ATOM 1035 N SER A 65 9.093 -6.136 4.355 1.00 6.85 N ATOM 1036 CA SER A 65 8.435 -5.230 5.303 1.00 6.90 C ATOM 1037 C SER A 65 6.951 -5.330 5.255 1.00 4.72 C ATOM 1038 O SER A 65 6.389 -5.840 4.268 1.00 3.91 O ATOM 1039 CB SER A 65 8.909 -3.790 5.123 1.00 7.28 C ATOM 1040 OG SER A 65 8.371 -2.885 6.064 1.00 10.56 O ATOM 0 H SER A 65 9.268 -5.708 3.446 1.00 6.85 H new ATOM 0 HA SER A 65 8.733 -5.554 6.300 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.997 -3.765 5.192 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.645 -3.454 4.120 1.00 7.28 H new ATOM 0 HG SER A 65 8.719 -1.986 5.889 1.00 10.56 H new ATOM 1046 N THR A 66 6.301 -4.826 6.301 1.00 4.48 N ATOM 1047 CA THR A 66 4.851 -4.970 6.515 1.00 3.80 C ATOM 1048 C THR A 66 4.113 -3.648 6.484 1.00 4.60 C ATOM 1049 O THR A 66 4.406 -2.708 7.239 1.00 5.33 O ATOM 1050 CB THR A 66 4.508 -5.710 7.822 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.064 -6.983 7.824 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.018 -6.000 7.927 1.00 3.40 C ATOM 0 H THR A 66 6.767 -4.297 7.038 1.00 4.48 H new ATOM 0 HA THR A 66 4.513 -5.575 5.674 1.00 3.80 H new ATOM 0 HB THR A 66 4.874 -5.066 8.621 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.837 -7.438 8.662 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.814 -6.523 8.862 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.463 -5.062 7.907 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.709 -6.623 7.088 1.00 3.40 H new ATOM 1060 N LEU A 67 3.097 -3.472 5.558 1.00 4.17 N ATOM 1061 CA LEU A 67 2.261 -2.278 5.389 1.00 3.85 C ATOM 1062 C LEU A 67 0.843 -2.602 5.758 1.00 3.80 C ATOM 1063 O LEU A 67 0.549 -3.763 5.944 1.00 5.54 O ATOM 1064 CB LEU A 67 2.291 -1.712 3.933 1.00 7.18 C ATOM 1065 CG LEU A 67 3.640 -1.508 3.267 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.520 -0.982 1.840 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.562 -0.575 4.092 1.00 11.66 C ATOM 0 H LEU A 67 2.851 -4.207 4.895 1.00 4.17 H new ATOM 0 HA LEU A 67 2.671 -1.510 6.046 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.708 -2.384 3.303 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.775 -0.752 3.939 1.00 7.18 H new ATOM 0 HG LEU A 67 4.094 -2.498 3.223 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.515 -0.855 1.414 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.955 -1.692 1.237 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.004 -0.022 1.848 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.516 -0.458 3.577 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.088 0.400 4.203 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.732 -1.010 5.077 1.00 11.66 H new ATOM 1079 N HIS A 68 0.035 -1.524 5.912 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.332 -1.678 6.439 1.00 4.17 C ATOM 1081 C HIS A 68 -2.232 -1.039 5.527 1.00 5.32 C ATOM 1082 O HIS A 68 -2.032 0.137 5.207 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.451 -1.072 7.900 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.515 -1.697 8.941 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.673 -1.100 9.326 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.545 -2.867 9.571 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.279 -1.909 10.192 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.585 -3.014 10.393 1.00 16.30 N ATOM 0 H HIS A 68 0.301 -0.566 5.684 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.586 -2.735 6.522 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.251 -0.002 7.850 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.479 -1.188 8.242 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.023 -0.198 9.003 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.329 -3.602 9.466 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.222 -1.689 10.671 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.269 -1.748 5.018 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.382 -1.158 4.261 1.00 3.97 C ATOM 1098 C LEU A 69 -5.733 -0.962 4.909 1.00 5.07 C ATOM 1099 O LEU A 69 -6.338 -1.859 5.472 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.587 -2.002 2.970 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.875 -1.803 2.101 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.752 -0.489 1.297 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.051 -3.066 1.231 1.00 9.96 C ATOM 0 H LEU A 69 -3.350 -2.759 5.127 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.044 -0.132 4.117 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.728 -1.820 2.324 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.550 -3.052 3.260 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.775 -1.695 2.706 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.647 -0.348 0.691 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.643 0.350 1.985 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.878 -0.541 0.647 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.942 -2.960 0.612 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.177 -3.192 0.592 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.158 -3.939 1.875 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.211 0.268 4.840 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.395 0.764 5.435 1.00 6.26 C ATOM 1117 C VAL A 70 -8.353 1.102 4.337 1.00 9.22 C ATOM 1118 O VAL A 70 -8.001 1.729 3.342 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.980 2.085 6.077 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.164 2.729 6.749 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.803 1.946 7.094 1.00 8.54 C ATOM 0 H VAL A 70 -5.722 0.993 4.315 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.842 0.058 6.135 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.615 2.716 5.266 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.857 3.671 7.204 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.942 2.920 6.010 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.551 2.063 7.520 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.563 2.925 7.509 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.095 1.272 7.899 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.927 1.544 6.584 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.612 0.631 4.404 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.582 1.105 3.421 1.00 16.06 C ATOM 1133 C LEU A 71 -11.031 2.588 3.747 1.00 18.09 C ATOM 1134 O LEU A 71 -11.708 2.776 4.754 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.900 0.264 3.493 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.740 -1.201 3.133 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.047 -2.035 3.167 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.018 -1.266 1.761 1.00 19.57 C ATOM 0 H LEU A 71 -9.961 -0.039 5.089 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.097 1.027 2.448 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.304 0.333 4.503 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.636 0.710 2.824 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.141 -1.680 3.908 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.827 -3.067 2.895 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.471 -2.007 4.171 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.763 -1.618 2.459 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.885 -2.308 1.469 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.617 -0.752 1.010 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.043 -0.784 1.839 1.00 19.57 H new