USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 55 THR OG1 : rot 118:sc= 0.949 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.821 USER MOD Set 2.1: A 22 THR OG1 : rot -170:sc= 0.697 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.63 K(o=1.3,f=0.14) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -165:sc= 1.22 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 176:sc= 1.02 USER MOD Set 4.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= 0.0548 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -162:sc= 2.21 (180deg=1.87) USER MOD Single : A 2 GLN : amide:sc= -0.0561 X(o=-0.056,f=-0.034) USER MOD Single : A 11 LYS NZ :NH3+ 132:sc= 0.793 (180deg=-0.256!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= 2.67 (180deg=2.22) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.115 K(o=-0.12,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.15 K(o=1.1,f=-3.1!) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= -0.0112 (180deg=-0.0431) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.00049) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.299 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 62 GLN : amide:sc= -0.59 X(o=-0.59,f=-0.59) USER MOD Single : A 63 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.425) USER MOD Single : A 65 SER OG : rot 96:sc= 0.731 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.627 -6.904 -5.042 1.00 9.67 N ATOM 2 CA MET A 1 11.618 -6.954 -3.507 1.00 10.38 C ATOM 3 C MET A 1 10.307 -7.510 -2.987 1.00 9.62 C ATOM 4 O MET A 1 9.300 -7.191 -3.581 1.00 9.62 O ATOM 5 CB MET A 1 11.872 -5.560 -2.912 1.00 13.77 C ATOM 6 CG MET A 1 11.833 -5.470 -1.397 1.00 16.29 C ATOM 7 SD MET A 1 12.657 -3.955 -0.717 1.00 17.17 S ATOM 8 CE MET A 1 11.166 -2.883 -0.866 1.00 16.11 C ATOM 0 H1 MET A 1 12.606 -6.818 -5.381 1.00 9.67 H new ATOM 0 H2 MET A 1 11.205 -7.776 -5.420 1.00 9.67 H new ATOM 0 H3 MET A 1 11.075 -6.084 -5.366 1.00 9.67 H new ATOM 0 HA MET A 1 12.423 -7.619 -3.194 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.847 -5.213 -3.253 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.130 -4.872 -3.317 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.794 -5.486 -1.068 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.314 -6.353 -0.977 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.402 -1.880 -0.510 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.856 -2.834 -1.910 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.357 -3.300 -0.266 1.00 16.11 H new ATOM 20 N GLN A 2 10.275 -8.424 -2.009 1.00 9.27 N ATOM 21 CA GLN A 2 9.031 -8.804 -1.369 1.00 9.07 C ATOM 22 C GLN A 2 8.517 -7.848 -0.294 1.00 8.72 C ATOM 23 O GLN A 2 9.308 -7.504 0.574 1.00 8.22 O ATOM 24 CB GLN A 2 9.166 -10.297 -0.807 1.00 14.46 C ATOM 25 CG GLN A 2 7.863 -10.846 -0.193 1.00 17.01 C ATOM 26 CD GLN A 2 7.954 -12.377 0.022 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.619 -12.806 0.974 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.260 -13.109 -0.791 1.00 19.49 N ATOM 0 H GLN A 2 11.099 -8.907 -1.652 1.00 9.27 H new ATOM 0 HA GLN A 2 8.266 -8.748 -2.143 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.481 -10.954 -1.618 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.952 -10.322 -0.052 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.669 -10.352 0.759 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.023 -10.616 -0.848 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.739 -12.673 -1.552 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.234 -14.121 -0.670 1.00 19.49 H new ATOM 37 N ILE A 3 7.226 -7.401 -0.315 1.00 5.87 N ATOM 38 CA ILE A 3 6.616 -6.806 0.859 1.00 5.07 C ATOM 39 C ILE A 3 5.317 -7.454 1.186 1.00 4.01 C ATOM 40 O ILE A 3 4.760 -8.129 0.322 1.00 4.61 O ATOM 41 CB ILE A 3 6.441 -5.292 0.781 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.567 -4.939 -0.479 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.821 -4.709 0.821 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.062 -3.523 -0.340 1.00 10.83 C ATOM 0 H ILE A 3 6.616 -7.451 -1.131 1.00 5.87 H new ATOM 0 HA ILE A 3 7.328 -6.990 1.663 1.00 5.07 H new ATOM 0 HB ILE A 3 5.888 -4.856 1.613 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.158 -5.041 -1.389 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.730 -5.632 -0.564 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.758 -3.622 0.768 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.312 -4.999 1.750 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.398 -5.081 -0.026 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.455 -3.267 -1.208 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.458 -3.439 0.563 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.909 -2.840 -0.275 1.00 10.83 H new ATOM 56 N PHE A 4 4.823 -7.219 2.363 1.00 4.55 N ATOM 57 CA PHE A 4 3.569 -7.843 2.809 1.00 4.68 C ATOM 58 C PHE A 4 2.637 -6.691 3.136 1.00 5.30 C ATOM 59 O PHE A 4 2.959 -5.660 3.689 1.00 5.58 O ATOM 60 CB PHE A 4 3.683 -8.661 4.103 1.00 4.83 C ATOM 61 CG PHE A 4 4.712 -9.715 4.031 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.551 -10.840 3.105 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.838 -9.595 4.843 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.638 -11.742 3.004 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.860 -10.577 4.787 1.00 10.61 C ATOM 66 CZ PHE A 4 6.800 -11.545 3.822 1.00 8.90 C ATOM 0 H PHE A 4 5.255 -6.601 3.050 1.00 4.55 H new ATOM 0 HA PHE A 4 3.242 -8.522 2.021 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.915 -7.991 4.931 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.718 -9.118 4.324 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.648 -10.974 2.528 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.933 -8.755 5.515 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.593 -12.573 2.316 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.674 -10.561 5.496 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.658 -12.183 3.671 1.00 8.90 H new ATOM 76 N VAL A 5 1.361 -6.799 2.743 1.00 4.44 N ATOM 77 CA VAL A 5 0.301 -5.848 3.160 1.00 3.87 C ATOM 78 C VAL A 5 -0.682 -6.573 4.047 1.00 4.93 C ATOM 79 O VAL A 5 -1.089 -7.682 3.740 1.00 6.84 O ATOM 80 CB VAL A 5 -0.483 -5.190 2.038 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.721 -4.342 2.510 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.429 -4.458 1.034 1.00 9.13 C ATOM 0 H VAL A 5 1.027 -7.542 2.129 1.00 4.44 H new ATOM 0 HA VAL A 5 0.832 -5.042 3.666 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.938 -6.014 1.488 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.219 -3.911 1.642 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.419 -4.985 3.047 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.384 -3.542 3.169 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.180 -4.005 0.252 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.991 -3.681 1.552 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.123 -5.170 0.587 1.00 9.13 H new ATOM 92 N LYS A 6 -0.954 -5.966 5.187 1.00 6.04 N ATOM 93 CA LYS A 6 -1.876 -6.472 6.200 1.00 6.12 C ATOM 94 C LYS A 6 -3.161 -5.719 6.250 1.00 6.57 C ATOM 95 O LYS A 6 -3.195 -4.483 6.312 1.00 5.76 O ATOM 96 CB LYS A 6 -1.172 -6.471 7.589 1.00 7.45 C ATOM 97 CG LYS A 6 -1.660 -7.475 8.586 1.00 11.12 C ATOM 98 CD LYS A 6 -1.147 -8.887 8.405 1.00 14.54 C ATOM 99 CE LYS A 6 -1.365 -9.836 9.560 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.683 -11.129 9.272 1.00 20.55 N ATOM 0 H LYS A 6 -0.527 -5.077 5.447 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.141 -7.492 5.923 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.106 -6.637 7.431 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.279 -5.478 8.025 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.383 -7.133 9.583 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.749 -7.497 8.548 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.621 -9.312 7.520 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.077 -8.838 8.201 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.974 -9.403 10.480 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.431 -10.001 9.714 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.032 -11.859 9.925 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.883 -11.417 8.293 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.343 -11.015 9.396 1.00 20.55 H new ATOM 114 N THR A 7 -4.355 -6.352 6.301 1.00 7.41 N ATOM 115 CA THR A 7 -5.606 -5.654 6.047 1.00 7.48 C ATOM 116 C THR A 7 -6.321 -5.252 7.350 1.00 8.75 C ATOM 117 O THR A 7 -5.780 -5.496 8.415 1.00 8.58 O ATOM 118 CB THR A 7 -6.550 -6.367 5.034 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.236 -7.471 5.573 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.748 -6.992 3.870 1.00 9.17 C ATOM 0 H THR A 7 -4.464 -7.343 6.516 1.00 7.41 H new ATOM 0 HA THR A 7 -5.319 -4.732 5.542 1.00 7.48 H new ATOM 0 HB THR A 7 -7.238 -5.578 4.731 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.810 -7.868 4.884 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.433 -7.483 3.179 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.200 -6.210 3.344 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.044 -7.725 4.265 1.00 9.17 H new ATOM 128 N LEU A 8 -7.546 -4.643 7.249 1.00 9.84 N ATOM 129 CA LEU A 8 -8.346 -4.399 8.430 1.00 14.15 C ATOM 130 C LEU A 8 -8.734 -5.676 9.112 1.00 17.37 C ATOM 131 O LEU A 8 -8.780 -5.803 10.322 1.00 17.01 O ATOM 132 CB LEU A 8 -9.638 -3.616 8.129 1.00 16.63 C ATOM 133 CG LEU A 8 -9.434 -2.287 7.395 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.808 -1.777 6.989 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.687 -1.301 8.270 1.00 18.59 C ATOM 0 H LEU A 8 -7.966 -4.331 6.373 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.709 -3.800 9.081 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.296 -4.247 7.531 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.153 -3.419 9.069 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.821 -2.421 6.504 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.703 -0.829 6.462 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.287 -2.505 6.334 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.420 -1.631 7.879 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.553 -0.364 7.730 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.258 -1.117 9.180 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.712 -1.712 8.531 1.00 18.59 H new ATOM 147 N THR A 9 -9.126 -6.701 8.358 1.00 18.33 N ATOM 148 CA THR A 9 -9.582 -8.016 8.775 1.00 19.24 C ATOM 149 C THR A 9 -8.420 -8.942 8.949 1.00 19.48 C ATOM 150 O THR A 9 -8.572 -10.096 9.205 1.00 23.14 O ATOM 151 CB THR A 9 -10.577 -8.607 7.825 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.158 -8.386 6.470 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.890 -7.831 8.024 1.00 19.70 C ATOM 0 H THR A 9 -9.131 -6.618 7.341 1.00 18.33 H new ATOM 0 HA THR A 9 -10.088 -7.887 9.732 1.00 19.24 H new ATOM 0 HB THR A 9 -10.681 -9.676 8.008 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.814 -8.778 5.857 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.651 -8.225 7.351 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.225 -7.941 9.055 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.725 -6.776 7.807 1.00 19.70 H new ATOM 161 N GLY A 10 -7.174 -8.424 8.892 1.00 19.43 N ATOM 162 CA GLY A 10 -5.915 -9.140 9.276 1.00 18.74 C ATOM 163 C GLY A 10 -5.425 -10.178 8.331 1.00 17.62 C ATOM 164 O GLY A 10 -4.643 -11.018 8.696 1.00 19.74 O ATOM 0 H GLY A 10 -7.000 -7.472 8.571 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.127 -8.398 9.406 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.073 -9.610 10.247 1.00 18.74 H new ATOM 168 N LYS A 11 -5.886 -10.072 7.061 1.00 13.56 N ATOM 169 CA LYS A 11 -5.408 -10.834 5.922 1.00 11.91 C ATOM 170 C LYS A 11 -4.054 -10.324 5.550 1.00 10.18 C ATOM 171 O LYS A 11 -3.712 -9.206 5.817 1.00 9.10 O ATOM 172 CB LYS A 11 -6.374 -10.791 4.734 1.00 13.43 C ATOM 173 CG LYS A 11 -5.820 -11.451 3.452 1.00 16.69 C ATOM 174 CD LYS A 11 -6.913 -11.405 2.384 1.00 17.92 C ATOM 175 CE LYS A 11 -6.420 -12.053 1.083 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.469 -12.176 0.120 1.00 21.93 N ATOM 0 H LYS A 11 -6.631 -9.422 6.811 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.345 -11.885 6.204 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.302 -11.289 5.015 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.622 -9.752 4.518 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.929 -10.926 3.108 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.525 -12.481 3.651 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.802 -11.925 2.742 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.202 -10.371 2.196 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.610 -11.456 0.664 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.009 -13.039 1.301 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.138 -11.824 -0.801 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.742 -13.175 0.030 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.291 -11.619 0.429 1.00 21.93 H new ATOM 190 N THR A 12 -3.166 -11.210 5.003 1.00 9.63 N ATOM 191 CA THR A 12 -1.809 -10.888 4.639 1.00 9.85 C ATOM 192 C THR A 12 -1.716 -11.117 3.096 1.00 11.66 C ATOM 193 O THR A 12 -2.215 -12.122 2.544 1.00 12.33 O ATOM 194 CB THR A 12 -0.853 -11.879 5.242 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.101 -11.989 6.616 1.00 10.91 O ATOM 196 CG2 THR A 12 0.567 -11.255 5.230 1.00 9.63 C ATOM 0 H THR A 12 -3.410 -12.182 4.811 1.00 9.63 H new ATOM 0 HA THR A 12 -1.567 -9.877 4.967 1.00 9.85 H new ATOM 0 HB THR A 12 -0.951 -12.817 4.696 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.523 -12.682 6.998 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.277 -11.959 5.664 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.858 -11.032 4.203 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.565 -10.335 5.814 1.00 9.63 H new ATOM 204 N ILE A 13 -1.128 -10.147 2.359 1.00 10.42 N ATOM 205 CA ILE A 13 -1.158 -10.146 0.923 1.00 11.84 C ATOM 206 C ILE A 13 0.348 -10.011 0.608 1.00 10.55 C ATOM 207 O ILE A 13 1.002 -9.059 1.015 1.00 11.92 O ATOM 208 CB ILE A 13 -1.887 -8.920 0.407 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.268 -8.665 1.010 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.962 -9.039 -1.097 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.106 -7.462 0.534 1.00 16.46 C ATOM 0 H ILE A 13 -0.627 -9.356 2.765 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.656 -11.010 0.483 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.315 -8.048 0.723 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.865 -9.562 0.844 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.138 -8.563 2.087 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.482 -8.172 -1.505 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.954 -9.085 -1.509 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.505 -9.946 -1.364 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.053 -7.443 1.073 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.560 -6.539 0.727 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.298 -7.553 -0.535 1.00 16.46 H new ATOM 223 N THR A 14 0.894 -10.917 -0.224 1.00 9.39 N ATOM 224 CA THR A 14 2.252 -10.968 -0.550 1.00 9.63 C ATOM 225 C THR A 14 2.430 -10.241 -1.841 1.00 11.20 C ATOM 226 O THR A 14 1.824 -10.623 -2.859 1.00 11.63 O ATOM 227 CB THR A 14 2.758 -12.398 -0.663 1.00 10.38 C ATOM 228 OG1 THR A 14 2.925 -12.928 0.632 1.00 16.30 O ATOM 229 CG2 THR A 14 4.148 -12.317 -1.328 1.00 11.66 C ATOM 0 H THR A 14 0.344 -11.643 -0.683 1.00 9.39 H new ATOM 0 HA THR A 14 2.836 -10.500 0.243 1.00 9.63 H new ATOM 0 HB THR A 14 2.065 -13.020 -1.230 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.250 -13.850 0.569 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.560 -13.321 -1.434 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.054 -11.857 -2.312 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.813 -11.716 -0.708 1.00 11.66 H new ATOM 237 N LEU A 15 3.244 -9.163 -1.930 1.00 8.29 N ATOM 238 CA LEU A 15 3.487 -8.395 -3.114 1.00 9.03 C ATOM 239 C LEU A 15 4.926 -8.395 -3.604 1.00 8.59 C ATOM 240 O LEU A 15 5.883 -8.490 -2.806 1.00 7.79 O ATOM 241 CB LEU A 15 2.971 -6.928 -2.979 1.00 11.08 C ATOM 242 CG LEU A 15 1.449 -6.770 -2.742 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.046 -5.391 -2.350 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.491 -7.240 -3.912 1.00 15.27 C ATOM 0 H LEU A 15 3.761 -8.811 -1.124 1.00 8.29 H new ATOM 0 HA LEU A 15 2.910 -8.917 -3.878 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.500 -6.451 -2.154 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.237 -6.384 -3.885 1.00 11.08 H new ATOM 0 HG LEU A 15 1.308 -7.464 -1.914 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.033 -5.356 -2.201 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.550 -5.114 -1.424 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.326 -4.692 -3.138 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.547 -7.076 -3.621 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.709 -6.667 -4.813 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.650 -8.300 -4.108 1.00 15.27 H new ATOM 256 N GLU A 16 5.117 -8.215 -4.909 1.00 11.04 N ATOM 257 CA GLU A 16 6.425 -8.084 -5.517 1.00 11.50 C ATOM 258 C GLU A 16 6.639 -6.777 -6.189 1.00 10.13 C ATOM 259 O GLU A 16 6.011 -6.434 -7.152 1.00 9.83 O ATOM 260 CB GLU A 16 6.814 -9.132 -6.572 1.00 17.22 C ATOM 261 CG GLU A 16 8.220 -8.986 -7.188 1.00 23.33 C ATOM 262 CD GLU A 16 9.353 -9.342 -6.204 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.126 -10.039 -5.179 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.496 -9.019 -6.577 1.00 28.90 O ATOM 0 H GLU A 16 4.350 -8.156 -5.579 1.00 11.04 H new ATOM 0 HA GLU A 16 7.048 -8.217 -4.632 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.740 -10.120 -6.118 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.081 -9.096 -7.378 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.294 -9.629 -8.065 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.355 -7.960 -7.532 1.00 23.33 H new ATOM 271 N VAL A 17 7.441 -5.928 -5.557 1.00 8.99 N ATOM 272 CA VAL A 17 7.565 -4.519 -5.852 1.00 8.85 C ATOM 273 C VAL A 17 9.047 -4.192 -6.051 1.00 8.04 C ATOM 274 O VAL A 17 9.908 -4.993 -5.695 1.00 8.99 O ATOM 275 CB VAL A 17 7.146 -3.597 -4.669 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.619 -3.753 -4.506 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.820 -4.023 -3.246 1.00 10.54 C ATOM 0 H VAL A 17 8.047 -6.224 -4.792 1.00 8.99 H new ATOM 0 HA VAL A 17 6.928 -4.343 -6.718 1.00 8.85 H new ATOM 0 HB VAL A 17 7.472 -2.583 -4.901 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.275 -3.124 -3.685 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.122 -3.451 -5.428 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.381 -4.794 -4.289 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.486 -3.339 -2.466 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.520 -5.039 -2.991 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.906 -3.976 -3.329 1.00 10.54 H new ATOM 287 N GLU A 18 9.383 -3.055 -6.575 1.00 7.29 N ATOM 288 CA GLU A 18 10.776 -2.626 -6.653 1.00 7.08 C ATOM 289 C GLU A 18 10.861 -1.506 -5.535 1.00 6.45 C ATOM 290 O GLU A 18 9.851 -0.862 -5.258 1.00 5.28 O ATOM 291 CB GLU A 18 11.198 -1.998 -8.072 1.00 10.28 C ATOM 292 CG GLU A 18 10.849 -3.031 -9.178 1.00 12.65 C ATOM 293 CD GLU A 18 11.494 -2.720 -10.457 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.150 -1.742 -11.150 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.350 -3.526 -10.937 1.00 18.17 O ATOM 0 H GLU A 18 8.716 -2.389 -6.964 1.00 7.29 H new ATOM 0 HA GLU A 18 11.449 -3.473 -6.523 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.670 -1.061 -8.246 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.264 -1.770 -8.086 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.155 -4.025 -8.852 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.768 -3.059 -9.317 1.00 12.65 H new ATOM 302 N PRO A 19 12.016 -1.151 -4.993 1.00 7.24 N ATOM 303 CA PRO A 19 12.208 0.048 -4.209 1.00 7.07 C ATOM 304 C PRO A 19 11.751 1.384 -4.826 1.00 6.65 C ATOM 305 O PRO A 19 11.394 2.351 -4.112 1.00 6.37 O ATOM 306 CB PRO A 19 13.712 0.076 -3.966 1.00 7.61 C ATOM 307 CG PRO A 19 14.234 -1.373 -3.983 1.00 8.16 C ATOM 308 CD PRO A 19 13.242 -2.021 -4.966 1.00 7.49 C ATOM 0 HA PRO A 19 11.577 -0.015 -3.322 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.209 0.667 -4.735 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.933 0.547 -3.008 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.265 -1.438 -4.332 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.202 -1.836 -2.997 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.681 -2.099 -5.961 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.990 -3.033 -4.648 1.00 7.49 H new ATOM 316 N SER A 20 11.640 1.460 -6.153 1.00 6.80 N ATOM 317 CA SER A 20 11.268 2.719 -6.810 1.00 6.28 C ATOM 318 C SER A 20 9.793 2.613 -7.334 1.00 8.45 C ATOM 319 O SER A 20 9.376 3.466 -8.107 1.00 7.26 O ATOM 320 CB SER A 20 12.253 3.071 -7.927 1.00 8.57 C ATOM 321 OG SER A 20 12.424 2.012 -8.898 1.00 11.13 O ATOM 0 H SER A 20 11.799 0.678 -6.788 1.00 6.80 H new ATOM 0 HA SER A 20 11.318 3.534 -6.088 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.906 3.969 -8.438 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.221 3.309 -7.486 1.00 8.57 H new ATOM 0 HG SER A 20 13.062 2.298 -9.585 1.00 11.13 H new ATOM 327 N ASP A 21 9.032 1.502 -6.977 1.00 7.50 N ATOM 328 CA ASP A 21 7.685 1.464 -7.196 1.00 7.70 C ATOM 329 C ASP A 21 6.953 2.374 -6.273 1.00 7.08 C ATOM 330 O ASP A 21 7.265 2.508 -5.109 1.00 8.11 O ATOM 331 CB ASP A 21 7.034 0.115 -7.063 1.00 11.00 C ATOM 332 CG ASP A 21 7.409 -0.841 -8.146 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.915 -0.387 -9.206 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.192 -2.070 -7.990 1.00 14.36 O ATOM 0 H ASP A 21 9.414 0.663 -6.540 1.00 7.50 H new ATOM 0 HA ASP A 21 7.611 1.773 -8.238 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.306 -0.316 -6.100 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.951 0.242 -7.061 1.00 11.00 H new ATOM 339 N THR A 22 5.976 3.157 -6.783 1.00 5.37 N ATOM 340 CA THR A 22 5.176 4.116 -6.026 1.00 6.01 C ATOM 341 C THR A 22 4.141 3.424 -5.200 1.00 8.01 C ATOM 342 O THR A 22 3.608 2.351 -5.510 1.00 8.11 O ATOM 343 CB THR A 22 4.417 5.179 -6.889 1.00 8.92 C ATOM 344 OG1 THR A 22 3.484 4.601 -7.783 1.00 10.22 O ATOM 345 CG2 THR A 22 5.382 5.844 -7.882 1.00 9.65 C ATOM 0 H THR A 22 5.722 3.129 -7.771 1.00 5.37 H new ATOM 0 HA THR A 22 5.917 4.635 -5.418 1.00 6.01 H new ATOM 0 HB THR A 22 3.958 5.841 -6.154 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.156 5.286 -8.402 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.842 6.581 -8.476 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.185 6.337 -7.334 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.805 5.086 -8.541 1.00 9.65 H new ATOM 353 N ILE A 23 3.754 4.134 -4.096 1.00 8.32 N ATOM 354 CA ILE A 23 2.618 3.748 -3.194 1.00 9.92 C ATOM 355 C ILE A 23 1.322 3.431 -3.923 1.00 10.01 C ATOM 356 O ILE A 23 0.688 2.405 -3.705 1.00 8.71 O ATOM 357 CB ILE A 23 2.352 4.901 -2.256 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.580 5.248 -1.366 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.217 4.467 -1.231 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.358 4.056 -0.766 1.00 12.30 C ATOM 0 H ILE A 23 4.222 4.992 -3.805 1.00 8.32 H new ATOM 0 HA ILE A 23 2.923 2.837 -2.679 1.00 9.92 H new ATOM 0 HB ILE A 23 2.088 5.754 -2.881 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.274 5.843 -1.960 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.239 5.880 -0.546 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.012 5.289 -0.545 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.309 4.217 -1.779 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.551 3.597 -0.665 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.189 4.428 -0.167 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.692 3.467 -0.136 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.743 3.430 -1.571 1.00 12.30 H new ATOM 372 N GLU A 24 0.947 4.295 -4.886 1.00 9.54 N ATOM 373 CA GLU A 24 -0.037 4.104 -5.980 1.00 11.81 C ATOM 374 C GLU A 24 0.097 2.810 -6.765 1.00 11.14 C ATOM 375 O GLU A 24 -0.865 2.100 -7.014 1.00 10.62 O ATOM 376 CB GLU A 24 0.123 5.345 -6.909 1.00 19.24 C ATOM 377 CG GLU A 24 -0.954 5.345 -7.987 1.00 27.76 C ATOM 378 CD GLU A 24 -1.000 6.512 -8.994 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.144 7.434 -9.000 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.990 6.555 -9.792 1.00 36.51 O ATOM 0 H GLU A 24 1.358 5.228 -4.926 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.032 4.019 -5.543 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.056 6.259 -6.319 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.110 5.336 -7.372 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.850 4.422 -8.557 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.921 5.303 -7.486 1.00 27.76 H new ATOM 387 N ASN A 25 1.305 2.457 -7.197 1.00 9.43 N ATOM 388 CA ASN A 25 1.478 1.145 -7.896 1.00 10.96 C ATOM 389 C ASN A 25 1.241 -0.035 -6.947 1.00 9.68 C ATOM 390 O ASN A 25 0.704 -1.026 -7.446 1.00 9.33 O ATOM 391 CB ASN A 25 2.948 1.127 -8.525 1.00 16.78 C ATOM 392 CG ASN A 25 2.864 1.652 -9.955 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.698 0.849 -10.866 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.769 3.010 -10.177 1.00 24.70 N ATOM 0 H ASN A 25 2.152 3.015 -7.093 1.00 9.43 H new ATOM 0 HA ASN A 25 0.737 1.036 -8.687 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.622 1.746 -7.932 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.353 0.115 -8.515 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.558 3.360 -11.111 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.910 3.664 -9.407 1.00 24.70 H new ATOM 401 N VAL A 26 1.618 -0.006 -5.668 1.00 6.52 N ATOM 402 CA VAL A 26 1.237 -1.023 -4.677 1.00 5.53 C ATOM 403 C VAL A 26 -0.307 -1.149 -4.515 1.00 4.42 C ATOM 404 O VAL A 26 -0.840 -2.240 -4.437 1.00 3.40 O ATOM 405 CB VAL A 26 1.796 -0.666 -3.274 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.544 -1.771 -2.267 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.337 -0.491 -3.448 1.00 8.12 C ATOM 0 H VAL A 26 2.205 0.734 -5.282 1.00 6.52 H new ATOM 0 HA VAL A 26 1.651 -1.960 -5.049 1.00 5.53 H new ATOM 0 HB VAL A 26 1.306 0.233 -2.901 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.951 -1.480 -1.299 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.471 -1.941 -2.174 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.028 -2.688 -2.604 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.785 -0.238 -2.487 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.770 -1.421 -3.816 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.534 0.308 -4.162 1.00 8.12 H new ATOM 417 N LYS A 27 -1.041 -0.050 -4.535 1.00 2.64 N ATOM 418 CA LYS A 27 -2.490 -0.019 -4.492 1.00 4.14 C ATOM 419 C LYS A 27 -3.117 -0.632 -5.824 1.00 5.58 C ATOM 420 O LYS A 27 -4.135 -1.335 -5.742 1.00 4.11 O ATOM 421 CB LYS A 27 -3.005 1.430 -4.373 1.00 3.97 C ATOM 422 CG LYS A 27 -2.667 2.103 -3.047 1.00 7.45 C ATOM 423 CD LYS A 27 -3.564 3.298 -2.726 1.00 9.02 C ATOM 424 CE LYS A 27 -3.065 4.578 -3.368 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.193 5.608 -3.224 1.00 15.47 N ATOM 0 H LYS A 27 -0.626 0.881 -4.584 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.790 -0.607 -3.624 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.585 2.022 -5.186 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.087 1.432 -4.504 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.750 1.370 -2.245 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.629 2.434 -3.070 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.578 3.092 -3.070 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.615 3.432 -1.645 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.156 4.928 -2.879 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.820 4.415 -4.418 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.798 6.567 -3.296 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.893 5.464 -3.980 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.653 5.492 -2.299 1.00 15.47 H new ATOM 439 N ALA A 28 -2.472 -0.424 -6.947 1.00 6.61 N ATOM 440 CA ALA A 28 -2.815 -1.033 -8.212 1.00 7.74 C ATOM 441 C ALA A 28 -2.740 -2.599 -8.245 1.00 9.17 C ATOM 442 O ALA A 28 -3.563 -3.249 -8.871 1.00 11.45 O ATOM 443 CB ALA A 28 -2.052 -0.354 -9.343 1.00 7.68 C ATOM 0 H ALA A 28 -1.665 0.196 -7.008 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.880 -0.855 -8.364 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.317 -0.820 -10.292 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.312 0.704 -9.373 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.980 -0.460 -9.174 1.00 7.68 H new ATOM 449 N LYS A 29 -1.701 -3.161 -7.588 1.00 8.96 N ATOM 450 CA LYS A 29 -1.504 -4.610 -7.433 1.00 7.90 C ATOM 451 C LYS A 29 -2.475 -5.198 -6.341 1.00 6.92 C ATOM 452 O LYS A 29 -3.043 -6.325 -6.419 1.00 6.87 O ATOM 453 CB LYS A 29 -0.019 -4.850 -7.070 1.00 10.28 C ATOM 454 CG LYS A 29 1.090 -4.323 -8.018 1.00 14.94 C ATOM 455 CD LYS A 29 2.497 -4.536 -7.384 1.00 19.69 C ATOM 456 CE LYS A 29 3.674 -4.078 -8.221 1.00 22.63 C ATOM 457 NZ LYS A 29 3.682 -4.577 -9.583 1.00 24.98 N ATOM 0 H LYS A 29 -0.967 -2.607 -7.146 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.741 -5.127 -8.363 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.153 -4.410 -6.088 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.123 -5.926 -6.966 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.034 -4.841 -8.976 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.932 -3.263 -8.219 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.528 -4.010 -6.430 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.620 -5.597 -7.168 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.681 -2.988 -8.248 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.595 -4.390 -7.729 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.520 -4.214 -10.081 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.709 -5.617 -9.572 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.823 -4.258 -10.075 1.00 24.98 H new ATOM 471 N ILE A 30 -2.890 -4.346 -5.354 1.00 4.57 N ATOM 472 CA ILE A 30 -3.988 -4.692 -4.405 1.00 5.58 C ATOM 473 C ILE A 30 -5.345 -4.758 -5.119 1.00 7.26 C ATOM 474 O ILE A 30 -6.185 -5.650 -4.816 1.00 9.46 O ATOM 475 CB ILE A 30 -4.055 -3.867 -3.189 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.810 -3.982 -2.363 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.355 -4.310 -2.403 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.633 -3.007 -1.160 1.00 2.00 C ATOM 0 H ILE A 30 -2.483 -3.424 -5.198 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.731 -5.687 -4.041 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.118 -2.809 -3.444 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.759 -5.000 -1.977 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.956 -3.850 -3.027 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.446 -3.722 -1.490 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.232 -4.146 -3.029 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.283 -5.367 -2.148 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.686 -3.213 -0.661 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.637 -1.979 -1.521 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.452 -3.147 -0.455 1.00 2.00 H new ATOM 490 N GLN A 31 -5.607 -3.865 -6.103 1.00 7.06 N ATOM 491 CA GLN A 31 -6.786 -3.938 -6.989 1.00 8.67 C ATOM 492 C GLN A 31 -6.842 -5.252 -7.795 1.00 10.90 C ATOM 493 O GLN A 31 -7.823 -6.009 -7.960 1.00 9.63 O ATOM 494 CB GLN A 31 -6.816 -2.768 -7.938 1.00 9.12 C ATOM 495 CG GLN A 31 -8.100 -2.569 -8.755 1.00 10.76 C ATOM 496 CD GLN A 31 -7.985 -1.475 -9.861 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.875 -1.033 -10.059 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.119 -0.914 -10.372 1.00 14.76 N ATOM 0 H GLN A 31 -5.000 -3.070 -6.303 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.660 -3.907 -6.339 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.636 -1.860 -7.363 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.984 -2.875 -8.634 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.372 -3.516 -9.222 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.912 -2.303 -8.078 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.029 -1.330 -10.172 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.057 -0.079 -10.954 1.00 14.76 H new ATOM 507 N ASP A 32 -5.648 -5.640 -8.293 1.00 10.93 N ATOM 508 CA ASP A 32 -5.398 -6.862 -9.037 1.00 14.01 C ATOM 509 C ASP A 32 -5.718 -8.070 -8.151 1.00 14.04 C ATOM 510 O ASP A 32 -6.459 -8.957 -8.592 1.00 13.39 O ATOM 511 CB ASP A 32 -3.935 -6.912 -9.631 1.00 18.01 C ATOM 512 CG ASP A 32 -3.866 -7.935 -10.739 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.476 -7.668 -11.841 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.312 -9.008 -10.598 1.00 26.29 O ATOM 0 H ASP A 32 -4.806 -5.076 -8.175 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.059 -6.888 -9.903 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.654 -5.930 -10.012 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.223 -7.165 -8.846 1.00 18.01 H new ATOM 519 N LYS A 33 -5.184 -8.174 -6.908 1.00 14.22 N ATOM 520 CA LYS A 33 -5.543 -9.227 -5.969 1.00 14.00 C ATOM 521 C LYS A 33 -6.976 -9.293 -5.558 1.00 12.37 C ATOM 522 O LYS A 33 -7.733 -10.275 -5.710 1.00 12.17 O ATOM 523 CB LYS A 33 -4.594 -9.160 -4.764 1.00 18.62 C ATOM 524 CG LYS A 33 -3.065 -9.186 -5.028 1.00 24.00 C ATOM 525 CD LYS A 33 -2.621 -10.637 -5.406 1.00 27.61 C ATOM 526 CE LYS A 33 -1.151 -10.822 -5.117 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.811 -12.238 -5.320 1.00 30.06 N ATOM 0 H LYS A 33 -4.492 -7.520 -6.543 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.419 -10.166 -6.509 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.821 -8.247 -4.213 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.832 -9.996 -4.107 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.813 -8.497 -5.834 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.527 -8.850 -4.142 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.205 -11.363 -4.840 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.818 -10.822 -6.462 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.553 -10.191 -5.774 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.925 -10.521 -4.094 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.200 -12.384 -5.125 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.376 -12.827 -4.675 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.016 -12.507 -6.304 1.00 30.06 H new ATOM 541 N GLU A 34 -7.409 -8.115 -4.988 1.00 10.11 N ATOM 542 CA GLU A 34 -8.562 -8.061 -4.150 1.00 10.07 C ATOM 543 C GLU A 34 -9.806 -7.328 -4.659 1.00 9.32 C ATOM 544 O GLU A 34 -10.874 -7.355 -4.114 1.00 11.61 O ATOM 545 CB GLU A 34 -8.232 -7.340 -2.841 1.00 14.77 C ATOM 546 CG GLU A 34 -7.208 -8.090 -1.971 1.00 18.75 C ATOM 547 CD GLU A 34 -7.648 -9.510 -1.574 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.573 -9.721 -0.789 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.957 -10.459 -2.031 1.00 25.19 O ATOM 0 H GLU A 34 -6.946 -7.216 -5.122 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.808 -9.120 -4.075 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.845 -6.347 -3.069 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.150 -7.201 -2.270 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.263 -8.151 -2.511 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.022 -7.512 -1.066 1.00 18.75 H new ATOM 556 N GLY A 35 -9.659 -6.548 -5.780 1.00 7.22 N ATOM 557 CA GLY A 35 -10.773 -5.925 -6.430 1.00 6.29 C ATOM 558 C GLY A 35 -11.085 -4.538 -5.939 1.00 6.93 C ATOM 559 O GLY A 35 -12.088 -4.002 -6.459 1.00 7.41 O ATOM 0 H GLY A 35 -8.760 -6.360 -6.223 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.575 -5.882 -7.501 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.654 -6.552 -6.294 1.00 6.29 H new ATOM 563 N ILE A 36 -10.313 -3.874 -5.067 1.00 5.86 N ATOM 564 CA ILE A 36 -10.485 -2.582 -4.555 1.00 6.07 C ATOM 565 C ILE A 36 -9.792 -1.606 -5.465 1.00 6.36 C ATOM 566 O ILE A 36 -8.557 -1.663 -5.628 1.00 6.18 O ATOM 567 CB ILE A 36 -10.033 -2.481 -3.148 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.848 -3.497 -2.357 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.318 -1.039 -2.633 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.556 -3.549 -0.816 1.00 9.49 C ATOM 0 H ILE A 36 -9.473 -4.310 -4.687 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.547 -2.337 -4.530 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.966 -2.680 -3.044 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.906 -3.278 -2.501 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.667 -4.487 -2.776 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.990 -0.951 -1.597 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.777 -0.320 -3.248 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.387 -0.836 -2.693 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -11.189 -4.304 -0.351 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.509 -3.803 -0.653 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.767 -2.576 -0.373 1.00 9.49 H new ATOM 582 N PRO A 37 -10.459 -0.597 -5.996 1.00 8.65 N ATOM 583 CA PRO A 37 -9.817 0.583 -6.691 1.00 9.18 C ATOM 584 C PRO A 37 -8.592 1.292 -5.969 1.00 9.85 C ATOM 585 O PRO A 37 -8.593 1.391 -4.740 1.00 8.51 O ATOM 586 CB PRO A 37 -11.003 1.511 -6.888 1.00 11.42 C ATOM 587 CG PRO A 37 -12.146 0.497 -7.271 1.00 9.27 C ATOM 588 CD PRO A 37 -11.941 -0.611 -6.238 1.00 8.33 C ATOM 0 HA PRO A 37 -9.312 0.261 -7.602 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.239 2.070 -5.983 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.824 2.242 -7.677 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.135 0.948 -7.195 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.041 0.129 -8.292 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.499 -0.414 -5.322 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.277 -1.577 -6.614 1.00 8.33 H new ATOM 596 N PRO A 38 -7.584 1.946 -6.691 1.00 8.71 N ATOM 597 CA PRO A 38 -6.483 2.473 -5.833 1.00 9.08 C ATOM 598 C PRO A 38 -6.825 3.870 -5.459 1.00 9.28 C ATOM 599 O PRO A 38 -6.188 4.448 -4.586 1.00 6.50 O ATOM 600 CB PRO A 38 -5.242 2.373 -6.830 1.00 10.31 C ATOM 601 CG PRO A 38 -5.762 2.416 -8.271 1.00 10.81 C ATOM 602 CD PRO A 38 -7.071 1.614 -8.071 1.00 12.00 C ATOM 0 HA PRO A 38 -6.295 1.954 -4.893 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -4.549 3.196 -6.654 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.691 1.449 -6.655 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.939 3.431 -8.626 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.082 1.944 -8.980 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.806 1.880 -8.830 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.886 0.544 -8.167 1.00 12.00 H new ATOM 610 N ASP A 39 -7.911 4.424 -5.971 1.00 11.20 N ATOM 611 CA ASP A 39 -8.400 5.711 -5.581 1.00 14.96 C ATOM 612 C ASP A 39 -9.228 5.652 -4.283 1.00 13.99 C ATOM 613 O ASP A 39 -9.703 6.662 -3.721 1.00 13.75 O ATOM 614 CB ASP A 39 -9.206 6.355 -6.741 1.00 24.16 C ATOM 615 CG ASP A 39 -8.399 6.367 -8.033 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.337 7.058 -7.995 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.772 5.790 -9.066 1.00 35.55 O ATOM 0 H ASP A 39 -8.482 3.971 -6.685 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.537 6.342 -5.367 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.133 5.803 -6.894 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.483 7.375 -6.473 1.00 24.16 H new ATOM 622 N GLN A 40 -9.500 4.419 -3.753 1.00 11.60 N ATOM 623 CA GLN A 40 -10.310 4.096 -2.572 1.00 10.76 C ATOM 624 C GLN A 40 -9.528 3.486 -1.402 1.00 8.01 C ATOM 625 O GLN A 40 -10.038 3.403 -0.298 1.00 8.96 O ATOM 626 CB GLN A 40 -11.400 3.035 -2.991 1.00 11.14 C ATOM 627 CG GLN A 40 -12.685 3.065 -2.184 1.00 14.85 C ATOM 628 CD GLN A 40 -13.655 1.894 -2.517 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.257 1.240 -1.669 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.936 1.740 -3.817 1.00 18.16 N ATOM 0 H GLN A 40 -9.123 3.575 -4.185 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.724 5.044 -2.229 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.647 3.189 -4.041 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.963 2.040 -2.909 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.439 3.032 -1.123 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.195 4.011 -2.363 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.432 2.286 -4.516 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.654 1.076 -4.109 1.00 18.16 H new ATOM 639 N GLN A 41 -8.256 3.164 -1.648 1.00 6.52 N ATOM 640 CA GLN A 41 -7.393 2.620 -0.656 1.00 3.87 C ATOM 641 C GLN A 41 -6.437 3.739 -0.208 1.00 4.79 C ATOM 642 O GLN A 41 -5.988 4.536 -0.995 1.00 6.34 O ATOM 643 CB GLN A 41 -6.487 1.567 -1.331 1.00 4.20 C ATOM 644 CG GLN A 41 -7.114 0.304 -1.939 1.00 3.20 C ATOM 645 CD GLN A 41 -6.046 -0.524 -2.697 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.890 -0.754 -2.173 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.286 -0.843 -3.949 1.00 7.13 N ATOM 0 H GLN A 41 -7.813 3.284 -2.559 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.978 2.204 0.164 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.936 2.072 -2.124 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.755 1.244 -0.591 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.560 -0.303 -1.151 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.918 0.582 -2.621 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.203 -0.658 -4.356 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.555 -1.276 -4.514 1.00 7.13 H new ATOM 656 N ARG A 42 -6.088 3.765 1.080 1.00 5.73 N ATOM 657 CA ARG A 42 -5.086 4.664 1.607 1.00 6.97 C ATOM 658 C ARG A 42 -4.236 3.692 2.342 1.00 7.15 C ATOM 659 O ARG A 42 -4.731 2.953 3.195 1.00 7.33 O ATOM 660 CB ARG A 42 -5.682 5.784 2.498 1.00 13.23 C ATOM 661 CG ARG A 42 -6.686 6.572 1.704 1.00 21.27 C ATOM 662 CD ARG A 42 -7.112 7.814 2.430 1.00 26.14 C ATOM 663 NE ARG A 42 -7.833 8.658 1.465 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.544 9.760 1.866 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.729 9.975 3.197 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.184 10.500 1.009 1.00 36.39 N ATOM 0 H ARG A 42 -6.502 3.154 1.784 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.551 5.250 0.860 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.157 5.350 3.378 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.889 6.440 2.856 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.256 6.843 0.740 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.559 5.951 1.501 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.752 7.564 3.276 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.246 8.341 2.830 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.803 8.418 0.474 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.341 9.322 3.878 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.255 10.789 3.514 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.163 10.265 0.017 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.707 11.315 1.329 1.00 36.39 H new ATOM 680 N LEU A 43 -2.955 3.628 2.002 1.00 4.65 N ATOM 681 CA LEU A 43 -2.016 2.748 2.613 1.00 3.51 C ATOM 682 C LEU A 43 -1.306 3.401 3.764 1.00 5.56 C ATOM 683 O LEU A 43 -0.948 4.576 3.809 1.00 4.19 O ATOM 684 CB LEU A 43 -1.014 2.138 1.539 1.00 3.74 C ATOM 685 CG LEU A 43 -1.654 1.380 0.348 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.618 0.555 -0.431 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.771 0.445 0.820 1.00 6.41 C ATOM 0 H LEU A 43 -2.547 4.211 1.271 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.571 1.911 3.036 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.406 2.950 1.140 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.337 1.456 2.053 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.068 2.143 -0.312 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.109 0.040 -1.257 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.154 1.217 -0.824 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.162 -0.179 0.234 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.200 -0.072 -0.038 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.363 -0.287 1.517 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.547 1.027 1.318 1.00 6.41 H new ATOM 699 N ILE A 44 -1.039 2.595 4.841 1.00 4.58 N ATOM 700 CA ILE A 44 -0.490 2.927 6.093 1.00 5.55 C ATOM 701 C ILE A 44 0.913 2.300 6.257 1.00 5.46 C ATOM 702 O ILE A 44 1.147 1.180 5.863 1.00 6.04 O ATOM 703 CB ILE A 44 -1.400 2.547 7.240 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.828 3.022 7.031 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.860 3.017 8.592 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.953 4.526 7.303 1.00 13.90 C ATOM 0 H ILE A 44 -1.246 1.597 4.792 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.388 4.012 6.124 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.418 1.457 7.255 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.141 2.807 6.009 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.498 2.472 7.692 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.549 2.720 9.382 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.115 2.564 8.772 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.761 4.102 8.587 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.985 4.840 7.146 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.663 4.735 8.333 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.300 5.074 6.624 1.00 13.90 H new ATOM 718 N PHE A 45 1.909 3.084 6.795 1.00 6.75 N ATOM 719 CA PHE A 45 3.157 2.446 7.217 1.00 4.70 C ATOM 720 C PHE A 45 3.773 3.282 8.379 1.00 6.34 C ATOM 721 O PHE A 45 3.933 4.486 8.287 1.00 5.45 O ATOM 722 CB PHE A 45 4.198 2.320 6.033 1.00 5.51 C ATOM 723 CG PHE A 45 5.479 1.593 6.282 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.444 0.215 6.281 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.662 2.260 6.785 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.533 -0.558 6.728 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.713 1.457 7.269 1.00 6.64 C ATOM 728 CZ PHE A 45 7.649 0.029 7.211 1.00 6.84 C ATOM 0 H PHE A 45 1.859 4.094 6.931 1.00 6.75 H new ATOM 0 HA PHE A 45 2.929 1.433 7.548 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.695 1.828 5.201 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.448 3.328 5.703 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.555 -0.287 5.927 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.736 3.337 6.789 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.475 -1.636 6.684 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.586 1.930 7.693 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.481 -0.571 7.549 1.00 6.84 H new ATOM 738 N ALA A 46 4.241 2.602 9.436 1.00 6.53 N ATOM 739 CA ALA A 46 4.628 3.168 10.716 1.00 7.15 C ATOM 740 C ALA A 46 3.640 4.144 11.300 1.00 9.00 C ATOM 741 O ALA A 46 3.983 5.192 11.764 1.00 11.15 O ATOM 742 CB ALA A 46 6.042 3.791 10.573 1.00 8.99 C ATOM 0 H ALA A 46 4.362 1.590 9.409 1.00 6.53 H new ATOM 0 HA ALA A 46 4.642 2.353 11.440 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.348 4.221 11.527 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.752 3.018 10.279 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.020 4.572 9.813 1.00 8.99 H new ATOM 748 N GLY A 47 2.352 3.719 11.299 1.00 9.35 N ATOM 749 CA GLY A 47 1.206 4.377 11.965 1.00 11.68 C ATOM 750 C GLY A 47 0.730 5.659 11.264 1.00 11.14 C ATOM 751 O GLY A 47 -0.135 6.437 11.722 1.00 13.93 O ATOM 0 H GLY A 47 2.074 2.868 10.810 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.375 3.673 12.017 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.484 4.618 12.991 1.00 11.68 H new ATOM 755 N LYS A 48 1.428 6.046 10.175 1.00 10.47 N ATOM 756 CA LYS A 48 1.069 7.244 9.454 1.00 8.82 C ATOM 757 C LYS A 48 0.689 6.909 8.013 1.00 7.68 C ATOM 758 O LYS A 48 1.005 5.831 7.496 1.00 6.47 O ATOM 759 CB LYS A 48 2.086 8.357 9.565 1.00 9.74 C ATOM 760 CG LYS A 48 3.488 7.960 9.022 1.00 14.14 C ATOM 761 CD LYS A 48 4.509 9.061 9.264 1.00 16.32 C ATOM 762 CE LYS A 48 5.941 8.843 8.601 1.00 20.04 C ATOM 763 NZ LYS A 48 5.846 8.529 7.129 1.00 23.92 N ATOM 0 H LYS A 48 2.229 5.542 9.795 1.00 10.47 H new ATOM 0 HA LYS A 48 0.185 7.655 9.941 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.724 9.227 9.017 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.178 8.654 10.610 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.820 7.041 9.505 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.421 7.752 7.954 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.097 9.999 8.892 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.642 9.176 10.340 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.545 9.740 8.741 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.456 8.029 9.112 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.802 8.479 6.722 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.366 7.616 6.999 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.304 9.276 6.649 1.00 23.92 H new ATOM 777 N GLN A 49 -0.098 7.748 7.361 1.00 8.89 N ATOM 778 CA GLN A 49 -0.654 7.439 6.028 1.00 7.18 C ATOM 779 C GLN A 49 0.302 7.951 4.966 1.00 8.23 C ATOM 780 O GLN A 49 0.895 8.969 5.067 1.00 9.70 O ATOM 781 CB GLN A 49 -2.008 8.175 5.815 1.00 11.67 C ATOM 782 CG GLN A 49 -2.857 7.741 4.615 1.00 15.82 C ATOM 783 CD GLN A 49 -3.980 8.679 4.666 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.039 8.399 5.257 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.894 9.859 3.965 1.00 20.67 N ATOM 0 H GLN A 49 -0.376 8.659 7.726 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.798 6.361 5.958 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.607 8.049 6.717 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.802 9.241 5.716 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.305 7.819 3.678 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.188 6.706 4.705 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.032 10.100 3.476 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.692 10.493 3.934 1.00 20.67 H new ATOM 794 N LEU A 50 0.449 7.173 3.820 1.00 6.51 N ATOM 795 CA LEU A 50 1.387 7.357 2.724 1.00 7.41 C ATOM 796 C LEU A 50 0.764 8.037 1.506 1.00 8.27 C ATOM 797 O LEU A 50 -0.353 7.683 1.166 1.00 8.34 O ATOM 798 CB LEU A 50 1.807 5.959 2.309 1.00 7.13 C ATOM 799 CG LEU A 50 2.461 5.153 3.372 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.050 3.878 2.681 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.525 5.846 4.241 1.00 9.11 C ATOM 0 H LEU A 50 -0.144 6.357 3.667 1.00 6.51 H new ATOM 0 HA LEU A 50 2.206 7.993 3.059 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.926 5.422 1.958 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.490 6.038 1.463 1.00 7.13 H new ATOM 0 HG LEU A 50 1.685 4.932 4.105 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.542 3.254 3.427 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.244 3.314 2.211 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.774 4.177 1.923 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.915 5.138 4.972 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.339 6.199 3.608 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.076 6.693 4.760 1.00 9.11 H new ATOM 813 N GLU A 51 1.515 8.918 0.839 1.00 9.43 N ATOM 814 CA GLU A 51 1.066 9.677 -0.294 1.00 11.90 C ATOM 815 C GLU A 51 1.285 8.849 -1.605 1.00 11.49 C ATOM 816 O GLU A 51 2.378 8.315 -1.853 1.00 9.88 O ATOM 817 CB GLU A 51 1.711 11.035 -0.412 1.00 16.56 C ATOM 818 CG GLU A 51 1.619 11.868 0.915 1.00 26.06 C ATOM 819 CD GLU A 51 2.499 13.103 0.881 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.631 13.149 0.376 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.003 14.121 1.360 1.00 32.13 O ATOM 0 H GLU A 51 2.482 9.117 1.095 1.00 9.43 H new ATOM 0 HA GLU A 51 0.003 9.866 -0.142 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.759 10.912 -0.687 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.233 11.591 -1.219 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.584 12.166 1.083 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.910 11.240 1.757 1.00 26.06 H new ATOM 828 N ASP A 52 0.321 8.971 -2.558 1.00 12.71 N ATOM 829 CA ASP A 52 0.149 8.109 -3.737 1.00 16.56 C ATOM 830 C ASP A 52 1.379 8.190 -4.661 1.00 15.83 C ATOM 831 O ASP A 52 1.934 7.179 -5.074 1.00 17.21 O ATOM 832 CB ASP A 52 -1.008 8.603 -4.586 1.00 21.05 C ATOM 833 CG ASP A 52 -2.204 8.741 -3.669 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.298 9.589 -2.756 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.132 7.943 -3.954 1.00 28.37 O ATOM 0 H ASP A 52 -0.383 9.708 -2.514 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.011 7.098 -3.362 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.765 9.559 -5.049 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.220 7.902 -5.393 1.00 21.05 H new ATOM 840 N GLY A 53 1.942 9.385 -4.975 1.00 15.00 N ATOM 841 CA GLY A 53 3.087 9.617 -5.846 1.00 11.77 C ATOM 842 C GLY A 53 4.472 9.261 -5.287 1.00 11.10 C ATOM 843 O GLY A 53 5.478 9.388 -6.028 1.00 11.25 O ATOM 0 H GLY A 53 1.574 10.257 -4.595 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.936 9.048 -6.763 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.094 10.671 -6.122 1.00 11.77 H new ATOM 847 N ARG A 54 4.603 8.791 -3.994 1.00 8.53 N ATOM 848 CA ARG A 54 5.930 8.546 -3.339 1.00 9.05 C ATOM 849 C ARG A 54 6.335 7.146 -3.528 1.00 8.96 C ATOM 850 O ARG A 54 5.485 6.325 -3.948 1.00 11.60 O ATOM 851 CB ARG A 54 5.838 8.838 -1.815 1.00 7.97 C ATOM 852 CG ARG A 54 5.444 10.262 -1.336 1.00 9.62 C ATOM 853 CD ARG A 54 6.563 11.232 -1.516 1.00 12.20 C ATOM 854 NE ARG A 54 5.990 12.480 -0.955 1.00 18.23 N ATOM 855 CZ ARG A 54 6.383 13.717 -1.264 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.448 13.992 -2.005 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.622 14.718 -0.881 1.00 23.38 N ATOM 0 H ARG A 54 3.805 8.578 -3.395 1.00 8.53 H new ATOM 0 HA ARG A 54 6.666 9.208 -3.796 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.118 8.139 -1.390 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.808 8.602 -1.377 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.572 10.605 -1.892 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.158 10.227 -0.285 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.461 10.921 -0.983 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.838 11.346 -2.564 1.00 12.20 H new ATOM 0 HE ARG A 54 5.234 12.385 -0.277 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.021 13.234 -2.375 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.694 14.962 -2.205 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.761 14.536 -0.365 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.892 15.677 -1.100 1.00 23.38 H new ATOM 871 N THR A 55 7.521 6.757 -3.296 1.00 9.05 N ATOM 872 CA THR A 55 8.032 5.381 -3.545 1.00 9.03 C ATOM 873 C THR A 55 8.481 4.661 -2.257 1.00 8.15 C ATOM 874 O THR A 55 8.569 5.336 -1.263 1.00 5.91 O ATOM 875 CB THR A 55 9.237 5.376 -4.483 1.00 11.15 C ATOM 876 OG1 THR A 55 10.271 6.229 -4.041 1.00 11.95 O ATOM 877 CG2 THR A 55 8.859 5.753 -5.944 1.00 11.71 C ATOM 0 H THR A 55 8.232 7.379 -2.910 1.00 9.05 H new ATOM 0 HA THR A 55 7.185 4.859 -3.991 1.00 9.03 H new ATOM 0 HB THR A 55 9.599 4.348 -4.469 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.074 5.700 -3.854 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.753 5.734 -6.568 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.133 5.037 -6.328 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.426 6.753 -5.961 1.00 11.71 H new ATOM 885 N LEU A 56 8.662 3.333 -2.277 1.00 6.91 N ATOM 886 CA LEU A 56 9.120 2.607 -1.141 1.00 8.29 C ATOM 887 C LEU A 56 10.482 3.143 -0.564 1.00 8.05 C ATOM 888 O LEU A 56 10.673 3.305 0.615 1.00 10.17 O ATOM 889 CB LEU A 56 9.360 1.136 -1.417 1.00 6.60 C ATOM 890 CG LEU A 56 8.060 0.500 -1.949 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.263 -0.956 -2.222 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.806 0.680 -1.040 1.00 8.64 C ATOM 0 H LEU A 56 8.487 2.753 -3.098 1.00 6.91 H new ATOM 0 HA LEU A 56 8.306 2.746 -0.430 1.00 8.29 H new ATOM 0 HB2 LEU A 56 10.162 1.017 -2.146 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.680 0.630 -0.506 1.00 6.60 H new ATOM 0 HG LEU A 56 7.845 1.049 -2.866 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.335 -1.389 -2.597 1.00 9.85 H new ATOM 0 HD12 LEU A 56 9.049 -1.080 -2.967 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.553 -1.462 -1.301 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.947 0.196 -1.505 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.994 0.227 -0.067 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.599 1.742 -0.912 1.00 8.64 H new ATOM 904 N SER A 57 11.454 3.518 -1.405 1.00 8.92 N ATOM 905 CA SER A 57 12.741 4.120 -1.102 1.00 9.00 C ATOM 906 C SER A 57 12.569 5.405 -0.314 1.00 9.44 C ATOM 907 O SER A 57 13.336 5.616 0.624 1.00 10.91 O ATOM 908 CB SER A 57 13.524 4.327 -2.438 1.00 10.32 C ATOM 909 OG SER A 57 12.809 5.231 -3.365 1.00 13.59 O ATOM 0 H SER A 57 11.339 3.391 -2.411 1.00 8.92 H new ATOM 0 HA SER A 57 13.325 3.457 -0.464 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.510 4.737 -2.220 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.679 3.362 -2.920 1.00 10.32 H new ATOM 0 HG SER A 57 13.331 5.336 -4.188 1.00 13.59 H new ATOM 915 N ASP A 58 11.564 6.276 -0.687 1.00 9.11 N ATOM 916 CA ASP A 58 11.238 7.461 0.033 1.00 7.91 C ATOM 917 C ASP A 58 10.876 7.233 1.484 1.00 9.12 C ATOM 918 O ASP A 58 11.203 8.056 2.321 1.00 8.61 O ATOM 919 CB ASP A 58 9.971 8.228 -0.506 1.00 8.41 C ATOM 920 CG ASP A 58 10.310 8.831 -1.800 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.470 9.032 -2.251 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.369 9.260 -2.497 1.00 10.05 O ATOM 0 H ASP A 58 10.981 6.129 -1.511 1.00 9.11 H new ATOM 0 HA ASP A 58 12.163 8.024 -0.094 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.131 7.542 -0.616 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.664 8.998 0.202 1.00 8.41 H new ATOM 927 N TYR A 59 10.126 6.128 1.837 1.00 7.97 N ATOM 928 CA TYR A 59 9.633 5.931 3.171 1.00 8.45 C ATOM 929 C TYR A 59 10.427 4.948 3.944 1.00 10.98 C ATOM 930 O TYR A 59 9.995 4.473 4.958 1.00 12.95 O ATOM 931 CB TYR A 59 8.191 5.362 2.955 1.00 7.94 C ATOM 932 CG TYR A 59 7.244 6.551 2.620 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.974 7.509 3.573 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.495 6.567 1.430 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.046 8.563 3.364 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.421 7.508 1.301 1.00 6.52 C ATOM 937 CZ TYR A 59 5.319 8.556 2.198 1.00 6.76 C ATOM 938 OH TYR A 59 4.312 9.500 2.034 1.00 7.63 O ATOM 0 H TYR A 59 9.873 5.385 1.185 1.00 7.97 H new ATOM 0 HA TYR A 59 9.677 6.860 3.740 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.187 4.633 2.144 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.849 4.844 3.851 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.491 7.456 4.520 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.725 5.882 0.627 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.916 9.345 4.098 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.696 7.399 0.508 1.00 6.52 H new ATOM 0 HH TYR A 59 4.711 10.388 1.922 1.00 7.63 H new ATOM 948 N ASN A 60 11.642 4.484 3.461 1.00 12.38 N ATOM 949 CA ASN A 60 12.519 3.568 4.057 1.00 13.94 C ATOM 950 C ASN A 60 11.892 2.284 4.447 1.00 14.16 C ATOM 951 O ASN A 60 11.846 1.959 5.656 1.00 14.26 O ATOM 952 CB ASN A 60 13.150 4.186 5.332 1.00 19.23 C ATOM 953 CG ASN A 60 14.044 5.378 5.158 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.681 6.464 5.655 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.200 5.206 4.499 1.00 24.09 N ATOM 0 H ASN A 60 12.002 4.810 2.564 1.00 12.38 H new ATOM 0 HA ASN A 60 13.264 3.353 3.291 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.340 4.469 6.004 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.723 3.407 5.834 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.841 5.990 4.381 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.438 4.291 4.116 1.00 24.09 H new ATOM 962 N ILE A 61 11.469 1.539 3.477 1.00 11.08 N ATOM 963 CA ILE A 61 10.749 0.260 3.624 1.00 11.78 C ATOM 964 C ILE A 61 11.709 -0.841 3.221 1.00 13.74 C ATOM 965 O ILE A 61 12.217 -0.820 2.088 1.00 14.60 O ATOM 966 CB ILE A 61 9.495 0.277 2.765 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.545 1.337 3.295 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.936 -1.168 2.777 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.248 1.567 2.468 1.00 11.42 C ATOM 0 H ILE A 61 11.611 1.796 2.500 1.00 11.08 H new ATOM 0 HA ILE A 61 10.422 0.093 4.650 1.00 11.78 H new ATOM 0 HB ILE A 61 9.677 0.554 1.727 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.260 1.065 4.312 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.085 2.282 3.357 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.030 -1.213 2.172 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.681 -1.850 2.366 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.703 -1.460 3.801 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.648 2.345 2.941 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.511 1.876 1.457 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.674 0.641 2.426 1.00 11.42 H new ATOM 981 N GLN A 62 12.036 -1.796 4.047 1.00 13.97 N ATOM 982 CA GLN A 62 12.883 -2.892 3.624 1.00 15.52 C ATOM 983 C GLN A 62 12.151 -4.107 3.005 1.00 13.94 C ATOM 984 O GLN A 62 10.955 -4.177 3.063 1.00 12.15 O ATOM 985 CB GLN A 62 13.706 -3.368 4.859 1.00 19.53 C ATOM 986 CG GLN A 62 14.914 -2.563 5.186 1.00 26.38 C ATOM 987 CD GLN A 62 14.503 -1.142 5.596 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.898 -0.882 6.678 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.940 -0.145 4.737 1.00 32.71 N ATOM 0 H GLN A 62 11.732 -1.843 5.019 1.00 13.97 H new ATOM 0 HA GLN A 62 13.505 -2.500 2.820 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.049 -3.372 5.729 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.016 -4.399 4.689 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.469 -3.038 5.995 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.579 -2.523 4.323 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.424 -0.392 3.874 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.777 0.835 4.968 1.00 32.71 H new ATOM 998 N LYS A 63 12.890 -5.109 2.505 1.00 11.73 N ATOM 999 CA LYS A 63 12.340 -6.416 2.203 1.00 11.97 C ATOM 1000 C LYS A 63 11.747 -7.161 3.378 1.00 10.41 C ATOM 1001 O LYS A 63 12.205 -7.191 4.488 1.00 9.59 O ATOM 1002 CB LYS A 63 13.417 -7.240 1.525 1.00 13.73 C ATOM 1003 CG LYS A 63 14.603 -7.488 2.330 1.00 16.98 C ATOM 1004 CD LYS A 63 15.854 -7.904 1.482 1.00 20.19 C ATOM 1005 CE LYS A 63 16.878 -8.650 2.266 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.223 -7.836 3.430 1.00 25.97 N ATOM 0 H LYS A 63 13.886 -5.024 2.303 1.00 11.73 H new ATOM 0 HA LYS A 63 11.487 -6.251 1.545 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.989 -8.199 1.232 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.718 -6.732 0.609 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.841 -6.589 2.899 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.385 -8.274 3.052 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.527 -8.521 0.645 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.311 -7.009 1.059 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.490 -9.619 2.578 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.762 -8.842 1.657 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.136 -8.152 3.816 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.293 -6.838 3.147 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.486 -7.939 4.156 1.00 25.97 H new ATOM 1020 N GLU A 64 10.525 -7.648 3.112 1.00 10.04 N ATOM 1021 CA GLU A 64 9.709 -8.434 4.030 1.00 10.94 C ATOM 1022 C GLU A 64 9.003 -7.615 5.017 1.00 9.74 C ATOM 1023 O GLU A 64 8.494 -8.117 6.086 1.00 9.42 O ATOM 1024 CB GLU A 64 10.382 -9.702 4.657 1.00 18.31 C ATOM 1025 CG GLU A 64 10.952 -10.614 3.631 1.00 24.16 C ATOM 1026 CD GLU A 64 11.803 -11.728 4.248 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.263 -11.687 5.429 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.963 -12.724 3.495 1.00 32.61 O ATOM 0 H GLU A 64 10.067 -7.495 2.214 1.00 10.04 H new ATOM 0 HA GLU A 64 8.956 -8.863 3.369 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.173 -9.389 5.339 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.645 -10.244 5.250 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.142 -11.058 3.053 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.562 -10.038 2.935 1.00 24.16 H new ATOM 1035 N SER A 65 8.914 -6.283 4.725 1.00 6.85 N ATOM 1036 CA SER A 65 8.121 -5.256 5.494 1.00 6.90 C ATOM 1037 C SER A 65 6.635 -5.405 5.461 1.00 4.72 C ATOM 1038 O SER A 65 6.117 -5.936 4.493 1.00 3.91 O ATOM 1039 CB SER A 65 8.542 -3.818 5.163 1.00 7.28 C ATOM 1040 OG SER A 65 9.896 -3.581 5.608 1.00 10.56 O ATOM 0 H SER A 65 9.403 -5.876 3.928 1.00 6.85 H new ATOM 0 HA SER A 65 8.390 -5.472 6.528 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.469 -3.648 4.089 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.864 -3.113 5.644 1.00 7.28 H new ATOM 0 HG SER A 65 10.514 -3.715 4.860 1.00 10.56 H new ATOM 1046 N THR A 66 5.921 -4.933 6.580 1.00 4.48 N ATOM 1047 CA THR A 66 4.497 -5.026 6.706 1.00 3.80 C ATOM 1048 C THR A 66 3.948 -3.685 6.423 1.00 4.60 C ATOM 1049 O THR A 66 4.301 -2.750 7.136 1.00 5.33 O ATOM 1050 CB THR A 66 3.942 -5.450 8.041 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.475 -6.694 8.456 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.419 -5.578 7.950 1.00 3.40 C ATOM 0 H THR A 66 6.372 -4.491 7.381 1.00 4.48 H new ATOM 0 HA THR A 66 4.207 -5.816 6.013 1.00 3.80 H new ATOM 0 HB THR A 66 4.221 -4.689 8.770 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.096 -6.939 9.326 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.021 -5.885 8.917 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.989 -4.616 7.669 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.161 -6.324 7.198 1.00 3.40 H new ATOM 1060 N LEU A 67 3.174 -3.513 5.334 1.00 4.17 N ATOM 1061 CA LEU A 67 2.349 -2.332 5.049 1.00 3.85 C ATOM 1062 C LEU A 67 0.987 -2.669 5.629 1.00 3.80 C ATOM 1063 O LEU A 67 0.677 -3.840 5.869 1.00 5.54 O ATOM 1064 CB LEU A 67 2.279 -2.122 3.506 1.00 7.18 C ATOM 1065 CG LEU A 67 3.390 -1.336 2.786 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.348 0.148 3.212 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.748 -1.869 2.898 1.00 11.66 C ATOM 0 H LEU A 67 3.106 -4.222 4.604 1.00 4.17 H new ATOM 0 HA LEU A 67 2.742 -1.410 5.477 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.230 -3.109 3.046 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.335 -1.622 3.289 1.00 7.18 H new ATOM 0 HG LEU A 67 3.158 -1.447 1.727 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.137 0.697 2.698 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.380 0.574 2.950 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.497 0.222 4.289 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.437 -1.227 2.349 1.00 11.66 H new ATOM 0 HD22 LEU A 67 5.041 -1.902 3.947 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.779 -2.876 2.481 1.00 11.66 H new ATOM 1079 N HIS A 68 0.113 -1.610 5.844 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.271 -1.816 6.274 1.00 4.17 C ATOM 1081 C HIS A 68 -2.146 -1.023 5.324 1.00 5.32 C ATOM 1082 O HIS A 68 -1.708 -0.143 4.574 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.397 -1.365 7.735 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.901 -2.339 8.687 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.399 -2.354 9.112 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.597 -3.283 9.465 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.462 -3.316 10.147 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.741 -3.875 10.360 1.00 16.30 N ATOM 0 H HIS A 68 0.370 -0.631 5.719 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.583 -2.860 6.239 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.852 -0.430 7.866 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.444 -1.156 7.953 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.649 -3.508 9.372 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.359 -3.568 10.694 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.971 -4.593 11.047 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.402 -1.469 5.279 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.476 -1.093 4.383 1.00 3.97 C ATOM 1098 C LEU A 69 -5.712 -0.605 5.127 1.00 5.07 C ATOM 1099 O LEU A 69 -6.120 -1.359 5.984 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.743 -2.203 3.294 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.082 -2.255 2.448 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.127 -1.226 1.269 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.301 -3.679 1.952 1.00 9.96 C ATOM 0 H LEU A 69 -3.716 -2.177 5.943 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.151 -0.220 3.817 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.923 -2.143 2.578 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.655 -3.165 3.799 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.897 -1.959 3.108 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -7.074 -1.323 0.738 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.035 -0.215 1.665 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.304 -1.423 0.582 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.221 -3.724 1.369 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.460 -3.980 1.327 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.379 -4.353 2.805 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.141 0.656 4.811 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.402 1.220 5.301 1.00 6.26 C ATOM 1117 C VAL A 70 -8.073 1.762 4.067 1.00 9.22 C ATOM 1118 O VAL A 70 -7.430 1.749 3.017 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.317 2.393 6.280 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.651 1.847 7.562 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.470 3.517 5.749 1.00 8.54 C ATOM 0 H VAL A 70 -5.613 1.291 4.212 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.906 0.426 5.852 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.317 2.790 6.453 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.566 2.647 8.297 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.259 1.041 7.973 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.658 1.467 7.323 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.440 4.326 6.479 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.458 3.155 5.566 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.897 3.885 4.816 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.343 2.207 4.123 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.105 2.673 2.982 1.00 16.06 C ATOM 1133 C LEU A 71 -10.373 4.153 3.095 1.00 18.09 C ATOM 1134 O LEU A 71 -10.043 4.791 4.105 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.446 1.940 2.917 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.331 0.409 2.568 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.705 -0.211 2.777 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.772 0.010 1.169 1.00 19.57 C ATOM 0 H LEU A 71 -9.869 2.247 4.996 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.524 2.475 2.081 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.951 2.045 3.877 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.076 2.424 2.171 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.563 0.024 3.239 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.663 -1.275 2.544 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.010 -0.079 3.815 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.427 0.276 2.122 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.755 -1.076 1.080 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.410 0.428 0.390 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.760 0.399 1.057 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.768 4.725 1.964 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.947 6.142 1.839 1.00 25.83 C ATOM 1152 C ARG A 72 -11.959 6.784 2.793 1.00 27.74 C ATOM 1153 O ARG A 72 -13.129 6.352 2.969 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.407 6.412 0.388 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.466 7.848 -0.078 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.477 8.026 -1.534 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.432 9.491 -1.808 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.071 10.043 -2.900 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.677 9.266 -3.909 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.959 11.366 -3.106 1.00 35.02 N ATOM 0 H ARG A 72 -10.971 4.204 1.111 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.991 6.595 2.101 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.739 5.870 -0.281 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.400 5.979 0.266 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.361 8.313 0.337 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.610 8.383 0.332 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.622 7.525 -1.988 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.373 7.582 -1.968 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.717 10.111 -1.050 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.669 8.252 -3.799 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.384 9.685 -4.791 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.171 12.019 -2.352 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.662 11.717 -4.016 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.535 7.934 3.417 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.519 8.686 4.220 1.00 30.76 C ATOM 1176 C LEU A 73 -13.192 9.750 3.409 1.00 32.18 C ATOM 1177 O LEU A 73 -12.641 10.231 2.380 1.00 32.31 O ATOM 1178 CB LEU A 73 -11.887 9.307 5.494 1.00 30.53 C ATOM 1179 CG LEU A 73 -11.229 8.290 6.474 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -10.469 9.062 7.529 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -12.169 7.362 7.156 1.00 29.11 C ATOM 0 H LEU A 73 -10.593 8.323 3.378 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.270 7.963 4.538 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.133 10.032 5.189 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -12.659 9.857 6.032 1.00 30.53 H new ATOM 0 HG LEU A 73 -10.585 7.661 5.859 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -10.002 8.365 8.224 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -9.700 9.669 7.052 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -11.157 9.709 8.072 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -11.610 6.697 7.814 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -12.885 7.936 7.743 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -12.702 6.771 6.411 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.416 10.128 3.801 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.306 11.101 3.146 1.00 35.33 C ATOM 1195 C ARG A 74 -15.178 12.493 3.625 1.00 36.22 C ATOM 1196 O ARG A 74 -15.518 13.445 2.943 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.789 10.631 3.172 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.966 9.188 2.495 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.861 9.267 0.994 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.695 7.867 0.515 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.087 7.581 -0.634 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.647 8.531 -1.444 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.856 6.342 -1.026 1.00 41.93 N ATOM 0 H ARG A 74 -14.841 9.736 4.641 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.961 11.128 2.112 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.141 10.595 4.203 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.410 11.357 2.648 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.205 8.509 2.879 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.934 8.771 2.772 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.754 9.722 0.565 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.014 9.884 0.695 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.059 7.103 1.085 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.770 9.512 -1.194 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.185 8.282 -2.318 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.147 5.559 -0.440 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.387 6.167 -1.915 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.611 12.622 4.910 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.384 13.972 5.484 1.00 36.07 C ATOM 1219 C GLY A 75 -13.026 14.542 4.988 1.00 36.16 C ATOM 1220 O GLY A 75 -12.585 15.553 5.447 1.00 36.26 O ATOM 0 H GLY A 75 -14.331 11.843 5.505 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.195 14.640 5.194 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.389 13.918 6.573 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.346 13.791 4.081 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.129 14.192 3.386 1.00 36.19 C ATOM 1226 C GLY A 76 -10.352 12.967 2.966 1.00 36.20 C ATOM 1227 O GLY A 76 -10.028 12.172 3.882 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.926 12.889 1.727 1.00 0.00 O ATOM 0 H GLY A 76 -12.656 12.856 3.816 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.380 14.792 2.511 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.517 14.817 4.037 1.00 36.19 H new TER 1232 GLY A 76