USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 6 LYS NZ :NH3+ 165:sc= 0.995 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 170:sc= 0.862 USER MOD Single : A 1 MET CE :methyl -136:sc= 0 (180deg=-0.0198) USER MOD Single : A 1 MET N :NH3+ -168:sc= 2.53 (180deg=2.4) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0159 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.13 (180deg=0.889) USER MOD Single : A 14 THR OG1 : rot -87:sc= 0.58 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 1.84 (180deg=1.81) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 1.26 (180deg=1.16) USER MOD Single : A 31 GLN : amide:sc=-0.00375 X(o=-0.0037,f=-0.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.107 K(o=-0.11,f=-1.9!) USER MOD Single : A 41 GLN : amide:sc= 0.778 K(o=0.78,f=-1.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 55 THR OG1 : rot -57:sc= 1.15 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0434 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=-0.0027) USER MOD Single : A 63 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0735) USER MOD Single : A 65 SER OG : rot 100:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.346 X(o=-0.35,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.950 -7.337 -4.770 1.00 9.67 N ATOM 2 CA MET A 1 11.052 -7.736 -3.328 1.00 10.38 C ATOM 3 C MET A 1 9.742 -8.125 -2.756 1.00 9.62 C ATOM 4 O MET A 1 8.684 -7.648 -3.259 1.00 9.62 O ATOM 5 CB MET A 1 11.727 -6.634 -2.507 1.00 13.77 C ATOM 6 CG MET A 1 10.958 -5.332 -2.260 1.00 16.29 C ATOM 7 SD MET A 1 11.937 -4.092 -1.350 1.00 17.17 S ATOM 8 CE MET A 1 10.638 -2.896 -1.360 1.00 16.11 C ATOM 0 H1 MET A 1 11.903 -7.271 -5.180 1.00 9.67 H new ATOM 0 H2 MET A 1 10.398 -8.050 -5.289 1.00 9.67 H new ATOM 0 H3 MET A 1 10.477 -6.413 -4.842 1.00 9.67 H new ATOM 0 HA MET A 1 11.681 -8.625 -3.280 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.986 -7.056 -1.536 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.663 -6.377 -3.003 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.648 -4.912 -3.217 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.050 -5.553 -1.700 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.047 -1.917 -1.610 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.890 -3.177 -2.101 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.174 -2.854 -0.375 1.00 16.11 H new ATOM 20 N GLN A 2 9.691 -8.993 -1.731 1.00 9.27 N ATOM 21 CA GLN A 2 8.447 -9.158 -0.993 1.00 9.07 C ATOM 22 C GLN A 2 8.131 -8.052 -0.042 1.00 8.72 C ATOM 23 O GLN A 2 9.056 -7.441 0.494 1.00 8.22 O ATOM 24 CB GLN A 2 8.565 -10.483 -0.255 1.00 14.46 C ATOM 25 CG GLN A 2 8.418 -11.659 -1.194 1.00 17.01 C ATOM 26 CD GLN A 2 8.827 -13.030 -0.536 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.993 -13.922 -0.318 1.00 21.89 O ATOM 28 NE2 GLN A 2 10.130 -13.128 -0.249 1.00 19.49 N ATOM 0 H GLN A 2 10.470 -9.568 -1.410 1.00 9.27 H new ATOM 0 HA GLN A 2 7.618 -9.139 -1.701 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.531 -10.536 0.246 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.800 -10.538 0.520 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.383 -11.719 -1.532 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.033 -11.489 -2.078 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.758 -12.352 -0.457 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.496 -13.979 0.178 1.00 19.49 H new ATOM 37 N ILE A 3 6.834 -7.719 0.120 1.00 5.87 N ATOM 38 CA ILE A 3 6.286 -6.924 1.201 1.00 5.07 C ATOM 39 C ILE A 3 4.890 -7.389 1.468 1.00 4.01 C ATOM 40 O ILE A 3 4.088 -7.804 0.630 1.00 4.61 O ATOM 41 CB ILE A 3 6.171 -5.431 0.968 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.592 -5.259 -0.439 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.535 -4.773 1.194 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.158 -3.817 -0.691 1.00 10.83 C ATOM 0 H ILE A 3 6.118 -8.020 -0.541 1.00 5.87 H new ATOM 0 HA ILE A 3 6.998 -7.066 2.014 1.00 5.07 H new ATOM 0 HB ILE A 3 5.504 -4.929 1.668 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.337 -5.551 -1.179 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.739 -5.925 -0.567 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.453 -3.699 1.027 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.863 -4.957 2.217 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.262 -5.194 0.499 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.752 -3.730 -1.699 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.394 -3.535 0.034 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.018 -3.155 -0.588 1.00 10.83 H new ATOM 56 N PHE A 4 4.500 -7.269 2.754 1.00 4.55 N ATOM 57 CA PHE A 4 3.236 -7.732 3.205 1.00 4.68 C ATOM 58 C PHE A 4 2.336 -6.570 3.497 1.00 5.30 C ATOM 59 O PHE A 4 2.724 -5.547 4.041 1.00 5.58 O ATOM 60 CB PHE A 4 3.389 -8.471 4.521 1.00 4.83 C ATOM 61 CG PHE A 4 4.476 -9.501 4.451 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.387 -10.516 3.504 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.744 -9.337 5.122 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.399 -11.530 3.393 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.820 -10.229 4.823 1.00 10.61 C ATOM 66 CZ PHE A 4 6.646 -11.321 3.994 1.00 8.90 C ATOM 0 H PHE A 4 5.074 -6.845 3.483 1.00 4.55 H new ATOM 0 HA PHE A 4 2.827 -8.375 2.426 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.612 -7.759 5.315 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.446 -8.953 4.780 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.538 -10.543 2.837 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.878 -8.546 5.845 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.200 -12.443 2.852 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.792 -10.045 5.255 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.462 -12.005 3.812 1.00 8.90 H new ATOM 76 N VAL A 5 1.068 -6.820 3.207 1.00 4.44 N ATOM 77 CA VAL A 5 -0.033 -5.885 3.518 1.00 3.87 C ATOM 78 C VAL A 5 -1.091 -6.598 4.383 1.00 4.93 C ATOM 79 O VAL A 5 -1.565 -7.682 3.913 1.00 6.84 O ATOM 80 CB VAL A 5 -0.738 -5.310 2.273 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.729 -4.197 2.599 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.375 -4.785 1.338 1.00 9.13 C ATOM 0 H VAL A 5 0.760 -7.677 2.748 1.00 4.44 H new ATOM 0 HA VAL A 5 0.428 -5.050 4.046 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.332 -6.094 1.804 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.189 -3.838 1.678 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.502 -4.581 3.265 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.205 -3.375 3.087 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.074 -4.366 0.438 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.947 -4.013 1.852 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.038 -5.606 1.064 1.00 9.13 H new ATOM 92 N LYS A 6 -1.446 -6.061 5.562 1.00 6.04 N ATOM 93 CA LYS A 6 -2.371 -6.598 6.440 1.00 6.12 C ATOM 94 C LYS A 6 -3.478 -5.569 6.609 1.00 6.57 C ATOM 95 O LYS A 6 -3.196 -4.384 6.867 1.00 5.76 O ATOM 96 CB LYS A 6 -1.780 -6.960 7.890 1.00 7.45 C ATOM 97 CG LYS A 6 -0.855 -8.219 7.972 1.00 11.12 C ATOM 98 CD LYS A 6 -0.524 -8.662 9.431 1.00 14.54 C ATOM 99 CE LYS A 6 0.653 -9.652 9.547 1.00 18.84 C ATOM 100 NZ LYS A 6 0.221 -10.971 9.125 1.00 20.55 N ATOM 0 H LYS A 6 -1.042 -5.188 5.902 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.717 -7.540 6.015 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.218 -6.100 8.254 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.617 -7.106 8.573 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.336 -9.047 7.451 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.076 -8.009 7.446 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.297 -7.776 10.024 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.411 -9.119 9.869 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.486 -9.316 8.930 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.012 -9.687 10.576 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.053 -11.572 8.959 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.371 -11.396 9.867 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.329 -10.891 8.246 1.00 20.55 H new ATOM 114 N THR A 7 -4.657 -6.038 6.672 1.00 7.41 N ATOM 115 CA THR A 7 -5.872 -5.279 7.079 1.00 7.48 C ATOM 116 C THR A 7 -5.987 -5.084 8.605 1.00 8.75 C ATOM 117 O THR A 7 -5.211 -5.668 9.422 1.00 8.58 O ATOM 118 CB THR A 7 -7.150 -5.783 6.469 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.447 -7.035 6.997 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.007 -5.987 4.979 1.00 9.17 C ATOM 0 H THR A 7 -4.864 -7.009 6.438 1.00 7.41 H new ATOM 0 HA THR A 7 -5.722 -4.288 6.651 1.00 7.48 H new ATOM 0 HB THR A 7 -7.922 -5.044 6.681 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.281 -7.367 6.603 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.949 -6.352 4.570 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.748 -5.040 4.505 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.221 -6.717 4.785 1.00 9.17 H new ATOM 128 N LEU A 8 -6.977 -4.275 9.023 1.00 9.84 N ATOM 129 CA LEU A 8 -7.449 -4.127 10.347 1.00 14.15 C ATOM 130 C LEU A 8 -7.765 -5.491 11.081 1.00 17.37 C ATOM 131 O LEU A 8 -7.363 -5.690 12.217 1.00 17.01 O ATOM 132 CB LEU A 8 -8.791 -3.216 10.312 1.00 16.63 C ATOM 133 CG LEU A 8 -9.437 -2.799 11.625 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.480 -1.993 12.551 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.596 -1.831 11.356 1.00 18.59 C ATOM 0 H LEU A 8 -7.484 -3.678 8.369 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.648 -3.658 10.918 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.557 -2.307 9.758 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.540 -3.757 9.734 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.740 -3.733 12.098 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.002 -1.726 13.470 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.609 -2.602 12.792 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.158 -1.085 12.040 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.052 -1.538 12.302 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.219 -0.945 10.845 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.342 -2.321 10.730 1.00 18.59 H new ATOM 147 N THR A 9 -8.481 -6.392 10.405 1.00 18.33 N ATOM 148 CA THR A 9 -8.666 -7.750 10.897 1.00 19.24 C ATOM 149 C THR A 9 -7.585 -8.740 10.447 1.00 19.48 C ATOM 150 O THR A 9 -7.711 -9.955 10.690 1.00 23.14 O ATOM 151 CB THR A 9 -10.084 -8.262 10.662 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.493 -7.893 9.394 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.068 -7.638 11.707 1.00 19.70 C ATOM 0 H THR A 9 -8.941 -6.201 9.515 1.00 18.33 H new ATOM 0 HA THR A 9 -8.532 -7.683 11.977 1.00 19.24 H new ATOM 0 HB THR A 9 -10.089 -9.347 10.766 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.403 -8.220 9.236 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.076 -8.013 11.527 1.00 19.70 H new ATOM 0 HG22 THR A 9 -10.753 -7.914 12.713 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.062 -6.552 11.610 1.00 19.70 H new ATOM 161 N GLY A 10 -6.413 -8.251 9.966 1.00 19.43 N ATOM 162 CA GLY A 10 -5.157 -8.974 9.870 1.00 18.74 C ATOM 163 C GLY A 10 -4.931 -9.854 8.717 1.00 17.62 C ATOM 164 O GLY A 10 -3.929 -10.525 8.587 1.00 19.74 O ATOM 0 H GLY A 10 -6.334 -7.294 9.623 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.352 -8.239 9.887 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.055 -9.579 10.771 1.00 18.74 H new ATOM 168 N LYS A 11 -5.824 -9.790 7.731 1.00 13.56 N ATOM 169 CA LYS A 11 -5.707 -10.485 6.469 1.00 11.91 C ATOM 170 C LYS A 11 -4.470 -10.051 5.645 1.00 10.18 C ATOM 171 O LYS A 11 -4.387 -8.975 5.085 1.00 9.10 O ATOM 172 CB LYS A 11 -7.004 -10.280 5.647 1.00 13.43 C ATOM 173 CG LYS A 11 -6.868 -11.152 4.392 1.00 16.69 C ATOM 174 CD LYS A 11 -7.911 -10.704 3.282 1.00 17.92 C ATOM 175 CE LYS A 11 -7.490 -11.165 1.896 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.091 -10.393 0.867 1.00 21.93 N ATOM 0 H LYS A 11 -6.675 -9.231 7.800 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.566 -11.542 6.693 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.880 -10.569 6.227 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.131 -9.231 5.379 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.855 -11.075 3.998 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.031 -12.198 4.651 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.893 -11.113 3.519 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.008 -9.618 3.291 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.405 -11.102 1.808 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.760 -12.213 1.766 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.686 -10.664 -0.052 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.117 -10.565 0.858 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.911 -9.383 1.040 1.00 21.93 H new ATOM 190 N THR A 12 -3.499 -11.023 5.601 1.00 9.63 N ATOM 191 CA THR A 12 -2.206 -10.933 4.905 1.00 9.85 C ATOM 192 C THR A 12 -2.275 -11.219 3.422 1.00 11.66 C ATOM 193 O THR A 12 -2.875 -12.165 2.968 1.00 12.33 O ATOM 194 CB THR A 12 -1.176 -11.876 5.542 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.243 -11.847 6.960 1.00 10.91 O ATOM 196 CG2 THR A 12 0.158 -11.322 5.154 1.00 9.63 C ATOM 0 H THR A 12 -3.619 -11.918 6.074 1.00 9.63 H new ATOM 0 HA THR A 12 -1.901 -9.893 5.017 1.00 9.85 H new ATOM 0 HB THR A 12 -1.353 -12.900 5.212 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.693 -12.570 7.328 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.947 -11.945 5.574 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.245 -11.310 4.068 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.255 -10.306 5.537 1.00 9.63 H new ATOM 204 N ILE A 13 -1.557 -10.424 2.659 1.00 10.42 N ATOM 205 CA ILE A 13 -1.284 -10.735 1.249 1.00 11.84 C ATOM 206 C ILE A 13 0.141 -10.318 1.100 1.00 10.55 C ATOM 207 O ILE A 13 0.560 -9.463 1.930 1.00 11.92 O ATOM 208 CB ILE A 13 -2.149 -10.011 0.209 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.119 -8.443 0.426 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.537 -10.604 0.255 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.057 -7.613 -0.502 1.00 16.46 C ATOM 0 H ILE A 13 -1.144 -9.549 2.982 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.508 -11.783 1.051 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.750 -10.160 -0.794 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.385 -8.233 1.462 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.096 -8.095 0.283 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.171 -10.104 -0.477 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.486 -11.668 0.024 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.958 -10.469 1.251 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.956 -6.553 -0.267 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.781 -7.782 -1.543 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.090 -7.923 -0.346 1.00 16.46 H new ATOM 223 N THR A 14 0.843 -10.876 0.101 1.00 9.39 N ATOM 224 CA THR A 14 2.288 -10.592 -0.113 1.00 9.63 C ATOM 225 C THR A 14 2.539 -10.070 -1.555 1.00 11.20 C ATOM 226 O THR A 14 2.259 -10.811 -2.487 1.00 11.63 O ATOM 227 CB THR A 14 3.147 -11.917 -0.099 1.00 10.38 C ATOM 228 OG1 THR A 14 2.987 -12.460 1.184 1.00 16.30 O ATOM 229 CG2 THR A 14 4.602 -11.780 -0.374 1.00 11.66 C ATOM 0 H THR A 14 0.443 -11.526 -0.575 1.00 9.39 H new ATOM 0 HA THR A 14 2.558 -9.888 0.674 1.00 9.63 H new ATOM 0 HB THR A 14 2.783 -12.536 -0.919 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.658 -12.077 1.787 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.074 -12.762 -0.334 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.746 -11.348 -1.364 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.054 -11.130 0.375 1.00 11.66 H new ATOM 237 N LEU A 15 3.036 -8.813 -1.687 1.00 8.29 N ATOM 238 CA LEU A 15 3.086 -8.270 -3.020 1.00 9.03 C ATOM 239 C LEU A 15 4.520 -8.481 -3.462 1.00 8.59 C ATOM 240 O LEU A 15 5.464 -8.405 -2.672 1.00 7.79 O ATOM 241 CB LEU A 15 2.833 -6.767 -3.053 1.00 11.08 C ATOM 242 CG LEU A 15 1.619 -6.188 -2.385 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.474 -4.672 -2.807 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.264 -6.826 -2.605 1.00 15.27 C ATOM 0 H LEU A 15 3.378 -8.215 -0.935 1.00 8.29 H new ATOM 0 HA LEU A 15 2.329 -8.747 -3.642 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.705 -6.283 -2.613 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.798 -6.469 -4.101 1.00 11.08 H new ATOM 0 HG LEU A 15 1.838 -6.375 -1.334 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.595 -4.243 -2.326 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.362 -4.121 -2.497 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.365 -4.604 -3.889 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.493 -6.275 -2.046 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.019 -6.803 -3.667 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.288 -7.860 -2.261 1.00 15.27 H new ATOM 256 N GLU A 16 4.718 -8.589 -4.785 1.00 11.04 N ATOM 257 CA GLU A 16 6.017 -8.559 -5.315 1.00 11.50 C ATOM 258 C GLU A 16 6.224 -7.328 -6.069 1.00 10.13 C ATOM 259 O GLU A 16 5.572 -7.034 -7.056 1.00 9.83 O ATOM 260 CB GLU A 16 6.177 -9.759 -6.287 1.00 17.22 C ATOM 261 CG GLU A 16 7.520 -9.883 -6.979 1.00 23.33 C ATOM 262 CD GLU A 16 8.766 -10.046 -6.019 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.835 -10.972 -5.171 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.692 -9.305 -6.229 1.00 28.86 O ATOM 0 H GLU A 16 3.974 -8.696 -5.474 1.00 11.04 H new ATOM 0 HA GLU A 16 6.740 -8.612 -4.501 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.992 -10.678 -5.731 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.403 -9.687 -7.051 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.486 -10.741 -7.651 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.673 -8.999 -7.598 1.00 23.33 H new ATOM 271 N VAL A 17 7.141 -6.467 -5.551 1.00 8.99 N ATOM 272 CA VAL A 17 7.275 -5.105 -5.962 1.00 8.85 C ATOM 273 C VAL A 17 8.718 -4.617 -6.244 1.00 8.04 C ATOM 274 O VAL A 17 9.678 -5.242 -5.793 1.00 8.99 O ATOM 275 CB VAL A 17 6.673 -4.164 -4.931 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.087 -4.184 -4.918 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.273 -4.397 -3.500 1.00 10.54 C ATOM 0 H VAL A 17 7.804 -6.737 -4.825 1.00 8.99 H new ATOM 0 HA VAL A 17 6.740 -5.082 -6.911 1.00 8.85 H new ATOM 0 HB VAL A 17 6.958 -3.159 -5.243 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.721 -3.491 -4.161 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.711 -3.884 -5.896 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.738 -5.191 -4.688 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.814 -3.703 -2.796 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.073 -5.421 -3.184 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.350 -4.229 -3.525 1.00 10.54 H new ATOM 287 N GLU A 18 8.799 -3.424 -6.831 1.00 7.29 N ATOM 288 CA GLU A 18 10.063 -2.783 -6.968 1.00 7.08 C ATOM 289 C GLU A 18 10.095 -1.592 -6.007 1.00 6.45 C ATOM 290 O GLU A 18 9.082 -0.916 -5.850 1.00 5.28 O ATOM 291 CB GLU A 18 10.261 -2.153 -8.352 1.00 10.28 C ATOM 292 CG GLU A 18 10.689 -3.163 -9.461 1.00 12.65 C ATOM 293 CD GLU A 18 11.020 -2.473 -10.783 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.176 -1.685 -11.333 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.116 -2.708 -11.279 1.00 14.33 O ATOM 0 H GLU A 18 8.006 -2.905 -7.207 1.00 7.29 H new ATOM 0 HA GLU A 18 10.822 -3.543 -6.784 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.332 -1.671 -8.655 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.017 -1.371 -8.278 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.559 -3.725 -9.120 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.887 -3.883 -9.621 1.00 12.65 H new ATOM 302 N PRO A 19 11.242 -1.292 -5.321 1.00 7.24 N ATOM 303 CA PRO A 19 11.374 -0.111 -4.450 1.00 7.07 C ATOM 304 C PRO A 19 11.248 1.284 -5.149 1.00 6.65 C ATOM 305 O PRO A 19 11.221 2.318 -4.454 1.00 6.37 O ATOM 306 CB PRO A 19 12.761 -0.304 -3.857 1.00 7.61 C ATOM 307 CG PRO A 19 13.621 -0.873 -5.051 1.00 8.16 C ATOM 308 CD PRO A 19 12.568 -1.809 -5.739 1.00 7.49 C ATOM 0 HA PRO A 19 10.553 -0.070 -3.734 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.169 0.636 -3.486 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.741 -0.997 -3.016 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.976 -0.087 -5.718 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.499 -1.419 -4.706 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.673 -1.787 -6.824 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.701 -2.845 -5.427 1.00 7.49 H new ATOM 316 N SER A 20 11.269 1.317 -6.497 1.00 6.80 N ATOM 317 CA SER A 20 11.040 2.569 -7.339 1.00 6.28 C ATOM 318 C SER A 20 9.547 2.753 -7.731 1.00 8.45 C ATOM 319 O SER A 20 9.167 3.656 -8.530 1.00 7.26 O ATOM 320 CB SER A 20 12.011 2.466 -8.573 1.00 8.57 C ATOM 321 OG SER A 20 11.904 1.135 -9.182 1.00 11.13 O ATOM 0 H SER A 20 11.444 0.485 -7.061 1.00 6.80 H new ATOM 0 HA SER A 20 11.267 3.470 -6.770 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.763 3.233 -9.307 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.038 2.649 -8.256 1.00 8.57 H new ATOM 0 HG SER A 20 12.509 1.077 -9.951 1.00 11.13 H new ATOM 327 N ASP A 21 8.706 1.692 -7.378 1.00 7.50 N ATOM 328 CA ASP A 21 7.274 1.800 -7.548 1.00 7.70 C ATOM 329 C ASP A 21 6.633 2.920 -6.712 1.00 7.08 C ATOM 330 O ASP A 21 6.936 3.093 -5.501 1.00 8.11 O ATOM 331 CB ASP A 21 6.466 0.488 -7.306 1.00 11.00 C ATOM 332 CG ASP A 21 6.745 -0.573 -8.347 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.215 -0.363 -9.479 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.580 -1.741 -7.918 1.00 14.36 O ATOM 0 H ASP A 21 9.027 0.804 -6.992 1.00 7.50 H new ATOM 0 HA ASP A 21 7.202 2.043 -8.608 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.708 0.094 -6.319 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.401 0.718 -7.305 1.00 11.00 H new ATOM 339 N THR A 22 5.669 3.703 -7.275 1.00 5.37 N ATOM 340 CA THR A 22 4.914 4.723 -6.589 1.00 6.01 C ATOM 341 C THR A 22 3.841 4.093 -5.750 1.00 8.01 C ATOM 342 O THR A 22 3.491 2.962 -6.024 1.00 8.11 O ATOM 343 CB THR A 22 4.301 5.801 -7.376 1.00 8.92 C ATOM 344 OG1 THR A 22 3.576 5.225 -8.433 1.00 10.22 O ATOM 345 CG2 THR A 22 5.439 6.641 -8.071 1.00 9.65 C ATOM 0 H THR A 22 5.408 3.616 -8.257 1.00 5.37 H new ATOM 0 HA THR A 22 5.691 5.224 -6.012 1.00 6.01 H new ATOM 0 HB THR A 22 3.679 6.410 -6.720 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.159 5.933 -8.967 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.992 7.444 -8.658 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.092 7.068 -7.310 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.021 5.993 -8.727 1.00 9.65 H new ATOM 353 N ILE A 23 3.322 4.817 -4.767 1.00 8.32 N ATOM 354 CA ILE A 23 2.232 4.234 -3.987 1.00 9.92 C ATOM 355 C ILE A 23 1.042 3.988 -4.883 1.00 10.01 C ATOM 356 O ILE A 23 0.306 3.019 -4.746 1.00 8.71 O ATOM 357 CB ILE A 23 1.913 5.032 -2.754 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.132 5.009 -1.797 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.602 4.654 -2.056 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.450 3.681 -1.140 1.00 12.30 C ATOM 0 H ILE A 23 3.615 5.756 -4.498 1.00 8.32 H new ATOM 0 HA ILE A 23 2.553 3.267 -3.600 1.00 9.92 H new ATOM 0 HB ILE A 23 1.728 6.055 -3.080 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.010 5.333 -2.355 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.964 5.746 -1.012 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.462 5.285 -1.179 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.231 4.798 -2.744 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.642 3.609 -1.748 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.322 3.793 -0.495 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.597 3.357 -0.544 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.660 2.936 -1.908 1.00 12.30 H new ATOM 372 N GLU A 24 0.798 4.813 -5.948 1.00 9.54 N ATOM 373 CA GLU A 24 -0.203 4.562 -6.980 1.00 11.81 C ATOM 374 C GLU A 24 -0.073 3.209 -7.675 1.00 11.14 C ATOM 375 O GLU A 24 -1.130 2.506 -7.897 1.00 10.62 O ATOM 376 CB GLU A 24 -0.190 5.685 -8.088 1.00 19.24 C ATOM 377 CG GLU A 24 -1.236 5.605 -9.200 1.00 27.76 C ATOM 378 CD GLU A 24 -1.012 6.713 -10.193 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.013 6.584 -10.983 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.907 7.607 -10.291 1.00 36.51 O ATOM 0 H GLU A 24 1.313 5.681 -6.096 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.147 4.565 -6.435 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.305 6.648 -7.590 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.795 5.683 -8.555 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.175 4.638 -9.700 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.237 5.682 -8.776 1.00 27.76 H new ATOM 387 N ASN A 25 1.149 2.794 -8.090 1.00 9.43 N ATOM 388 CA ASN A 25 1.528 1.566 -8.735 1.00 10.96 C ATOM 389 C ASN A 25 1.377 0.364 -7.788 1.00 9.68 C ATOM 390 O ASN A 25 1.048 -0.716 -8.166 1.00 9.33 O ATOM 391 CB ASN A 25 2.970 1.777 -9.276 1.00 16.78 C ATOM 392 CG ASN A 25 3.279 0.872 -10.485 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.755 -0.226 -10.319 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.046 1.425 -11.727 1.00 24.70 N ATOM 0 H ASN A 25 1.962 3.395 -7.954 1.00 9.43 H new ATOM 0 HA ASN A 25 0.869 1.324 -9.569 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.099 2.820 -9.564 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.687 1.575 -8.481 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.279 0.901 -12.570 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.641 2.358 -11.802 1.00 24.70 H new ATOM 401 N VAL A 26 1.654 0.541 -6.485 1.00 6.52 N ATOM 402 CA VAL A 26 1.362 -0.447 -5.419 1.00 5.53 C ATOM 403 C VAL A 26 -0.154 -0.600 -5.189 1.00 4.42 C ATOM 404 O VAL A 26 -0.563 -1.765 -5.038 1.00 3.40 O ATOM 405 CB VAL A 26 2.110 -0.012 -4.133 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.748 -0.992 -2.992 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.656 -0.052 -4.318 1.00 8.12 C ATOM 0 H VAL A 26 2.096 1.389 -6.131 1.00 6.52 H new ATOM 0 HA VAL A 26 1.716 -1.433 -5.721 1.00 5.53 H new ATOM 0 HB VAL A 26 1.810 1.010 -3.904 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.268 -0.697 -2.081 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.672 -0.968 -2.820 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.049 -2.002 -3.271 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.141 0.260 -3.393 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.967 -1.067 -4.566 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.944 0.623 -5.124 1.00 8.12 H new ATOM 417 N LYS A 27 -1.025 0.447 -5.130 1.00 2.64 N ATOM 418 CA LYS A 27 -2.449 0.243 -4.995 1.00 4.14 C ATOM 419 C LYS A 27 -3.064 -0.395 -6.162 1.00 5.58 C ATOM 420 O LYS A 27 -4.113 -1.049 -6.017 1.00 4.11 O ATOM 421 CB LYS A 27 -3.124 1.613 -4.793 1.00 3.97 C ATOM 422 CG LYS A 27 -2.791 2.316 -3.466 1.00 7.45 C ATOM 423 CD LYS A 27 -3.660 3.545 -3.124 1.00 9.02 C ATOM 424 CE LYS A 27 -3.561 4.731 -4.149 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.597 5.814 -3.877 1.00 15.47 N ATOM 0 H LYS A 27 -0.742 1.426 -5.176 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.592 -0.424 -4.145 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.835 2.268 -5.615 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.204 1.481 -4.855 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.886 1.591 -2.658 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.747 2.628 -3.493 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.701 3.228 -3.056 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.374 3.911 -2.138 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.563 5.166 -4.104 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.696 4.347 -5.160 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.473 6.592 -4.556 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.552 5.415 -3.979 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.475 6.176 -2.910 1.00 15.47 H new ATOM 439 N ALA A 28 -2.606 -0.099 -7.409 1.00 6.61 N ATOM 440 CA ALA A 28 -3.043 -0.678 -8.578 1.00 7.74 C ATOM 441 C ALA A 28 -2.805 -2.183 -8.602 1.00 9.17 C ATOM 442 O ALA A 28 -3.708 -2.930 -8.894 1.00 11.45 O ATOM 443 CB ALA A 28 -2.308 0.015 -9.741 1.00 7.68 C ATOM 0 H ALA A 28 -1.879 0.600 -7.566 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.121 -0.545 -8.668 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.631 -0.420 -10.687 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.539 1.080 -9.734 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.233 -0.124 -9.626 1.00 7.68 H new ATOM 449 N LYS A 29 -1.608 -2.620 -8.193 1.00 8.96 N ATOM 450 CA LYS A 29 -1.261 -3.989 -7.962 1.00 7.90 C ATOM 451 C LYS A 29 -2.192 -4.713 -6.978 1.00 6.92 C ATOM 452 O LYS A 29 -2.616 -5.843 -7.105 1.00 6.87 O ATOM 453 CB LYS A 29 0.265 -4.078 -7.516 1.00 10.28 C ATOM 454 CG LYS A 29 0.768 -5.573 -7.309 1.00 14.94 C ATOM 455 CD LYS A 29 2.360 -5.614 -7.451 1.00 19.69 C ATOM 456 CE LYS A 29 2.886 -5.642 -8.913 1.00 22.63 C ATOM 457 NZ LYS A 29 4.308 -5.491 -8.936 1.00 24.98 N ATOM 0 H LYS A 29 -0.833 -1.983 -8.011 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.397 -4.521 -8.903 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.886 -3.593 -8.269 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.399 -3.524 -6.587 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.469 -5.938 -6.326 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.308 -6.230 -8.047 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.778 -4.743 -6.947 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.734 -6.494 -6.929 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.606 -6.582 -9.389 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.420 -4.842 -9.489 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.669 -5.746 -9.878 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.556 -4.503 -8.726 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.735 -6.114 -8.221 1.00 24.98 H new ATOM 471 N ILE A 30 -2.609 -3.992 -5.906 1.00 4.57 N ATOM 472 CA ILE A 30 -3.580 -4.486 -4.966 1.00 5.58 C ATOM 473 C ILE A 30 -4.942 -4.634 -5.556 1.00 7.26 C ATOM 474 O ILE A 30 -5.645 -5.539 -5.140 1.00 9.46 O ATOM 475 CB ILE A 30 -3.538 -3.667 -3.676 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.259 -3.838 -2.808 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.824 -3.910 -2.789 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.055 -2.891 -1.708 1.00 2.00 C ATOM 0 H ILE A 30 -2.266 -3.055 -5.692 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.304 -5.506 -4.698 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.514 -2.637 -4.031 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.270 -4.844 -2.388 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.394 -3.778 -3.468 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.758 -3.311 -1.881 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.713 -3.622 -3.350 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.889 -4.965 -2.524 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.126 -3.129 -1.190 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.999 -1.878 -2.106 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.888 -2.961 -1.009 1.00 2.00 H new ATOM 490 N GLN A 31 -5.314 -3.800 -6.559 1.00 7.06 N ATOM 491 CA GLN A 31 -6.629 -3.820 -7.207 1.00 8.67 C ATOM 492 C GLN A 31 -6.690 -5.041 -8.059 1.00 10.90 C ATOM 493 O GLN A 31 -7.613 -5.812 -7.980 1.00 9.63 O ATOM 494 CB GLN A 31 -6.885 -2.560 -7.962 1.00 9.12 C ATOM 495 CG GLN A 31 -8.334 -2.646 -8.637 1.00 10.76 C ATOM 496 CD GLN A 31 -8.730 -1.420 -9.463 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.908 -0.571 -9.831 1.00 14.48 O ATOM 498 NE2 GLN A 31 -10.061 -1.238 -9.564 1.00 14.76 N ATOM 0 H GLN A 31 -4.691 -3.087 -6.939 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.427 -3.866 -6.466 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.831 -1.702 -7.292 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.121 -2.416 -8.726 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.369 -3.526 -9.279 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.077 -2.794 -7.853 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.701 -1.966 -9.247 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.429 -0.372 -9.957 1.00 14.76 H new ATOM 507 N ASP A 32 -5.666 -5.271 -8.837 1.00 10.93 N ATOM 508 CA ASP A 32 -5.516 -6.397 -9.736 1.00 14.01 C ATOM 509 C ASP A 32 -5.470 -7.686 -8.938 1.00 14.04 C ATOM 510 O ASP A 32 -6.021 -8.671 -9.431 1.00 13.39 O ATOM 511 CB ASP A 32 -4.195 -6.167 -10.520 1.00 18.01 C ATOM 512 CG ASP A 32 -4.348 -4.975 -11.567 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.493 -4.501 -11.754 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.285 -4.570 -12.124 1.00 25.17 O ATOM 0 H ASP A 32 -4.863 -4.643 -8.866 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.354 -6.478 -10.428 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.389 -5.940 -9.822 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.916 -7.081 -11.044 1.00 18.01 H new ATOM 519 N LYS A 33 -4.778 -7.661 -7.784 1.00 14.22 N ATOM 520 CA LYS A 33 -4.895 -8.804 -6.851 1.00 14.00 C ATOM 521 C LYS A 33 -6.244 -9.032 -6.098 1.00 12.37 C ATOM 522 O LYS A 33 -6.649 -10.198 -6.050 1.00 12.17 O ATOM 523 CB LYS A 33 -3.845 -8.755 -5.718 1.00 18.62 C ATOM 524 CG LYS A 33 -2.416 -9.184 -6.166 1.00 24.00 C ATOM 525 CD LYS A 33 -1.473 -9.342 -4.984 1.00 27.61 C ATOM 526 CE LYS A 33 -0.061 -9.883 -5.336 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.084 -11.271 -5.827 1.00 30.06 N ATOM 0 H LYS A 33 -4.162 -6.906 -7.482 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.765 -9.613 -7.570 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.802 -7.742 -5.319 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.171 -9.404 -4.905 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.474 -10.126 -6.712 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.013 -8.441 -6.854 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.363 -8.374 -4.495 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.933 -10.014 -4.260 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.389 -9.242 -6.094 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.575 -9.826 -4.452 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.885 -11.578 -6.046 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.487 -11.891 -5.096 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.667 -11.325 -6.687 1.00 30.06 H new ATOM 541 N GLU A 34 -6.846 -8.047 -5.473 1.00 10.11 N ATOM 542 CA GLU A 34 -7.890 -8.308 -4.519 1.00 10.07 C ATOM 543 C GLU A 34 -9.235 -7.741 -4.886 1.00 9.32 C ATOM 544 O GLU A 34 -10.219 -8.075 -4.200 1.00 11.61 O ATOM 545 CB GLU A 34 -7.508 -7.851 -3.060 1.00 14.77 C ATOM 546 CG GLU A 34 -6.287 -8.560 -2.490 1.00 18.75 C ATOM 547 CD GLU A 34 -6.543 -10.065 -2.292 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.547 -10.537 -1.635 1.00 25.19 O ATOM 549 OE2 GLU A 34 -5.728 -10.814 -2.923 1.00 21.95 O ATOM 0 H GLU A 34 -6.629 -7.060 -5.610 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.986 -9.394 -4.543 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.323 -6.777 -3.063 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.358 -8.026 -2.401 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.439 -8.420 -3.161 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.016 -8.108 -1.536 1.00 18.75 H new ATOM 556 N GLY A 35 -9.291 -6.978 -5.990 1.00 7.22 N ATOM 557 CA GLY A 35 -10.568 -6.307 -6.281 1.00 6.29 C ATOM 558 C GLY A 35 -10.883 -5.138 -5.350 1.00 6.93 C ATOM 559 O GLY A 35 -11.955 -5.153 -4.789 1.00 7.41 O ATOM 0 H GLY A 35 -8.531 -6.817 -6.651 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.550 -5.945 -7.309 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.374 -7.038 -6.215 1.00 6.29 H new ATOM 563 N ILE A 36 -9.998 -4.141 -5.174 1.00 5.86 N ATOM 564 CA ILE A 36 -10.338 -3.049 -4.249 1.00 6.07 C ATOM 565 C ILE A 36 -10.135 -1.768 -4.948 1.00 6.36 C ATOM 566 O ILE A 36 -9.079 -1.578 -5.553 1.00 6.18 O ATOM 567 CB ILE A 36 -9.532 -2.955 -2.934 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.359 -4.328 -2.152 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.178 -1.923 -1.969 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.448 -4.261 -0.976 1.00 9.49 C ATOM 0 H ILE A 36 -9.090 -4.068 -5.633 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.366 -3.266 -3.958 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.536 -2.642 -3.249 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.340 -4.666 -1.817 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.982 -5.081 -2.845 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.596 -1.871 -1.049 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.194 -0.942 -2.444 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.197 -2.231 -1.737 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.390 -5.242 -0.504 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.454 -3.956 -1.303 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.832 -3.536 -0.259 1.00 9.49 H new ATOM 582 N PRO A 37 -11.031 -0.783 -5.007 1.00 8.65 N ATOM 583 CA PRO A 37 -10.835 0.539 -5.602 1.00 9.18 C ATOM 584 C PRO A 37 -9.643 1.336 -5.099 1.00 9.85 C ATOM 585 O PRO A 37 -9.642 1.609 -3.894 1.00 8.51 O ATOM 586 CB PRO A 37 -12.156 1.288 -5.206 1.00 11.42 C ATOM 587 CG PRO A 37 -13.171 0.176 -5.516 1.00 9.27 C ATOM 588 CD PRO A 37 -12.469 -1.028 -4.965 1.00 8.33 C ATOM 0 HA PRO A 37 -10.629 0.433 -6.667 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.170 1.590 -4.159 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.323 2.187 -5.799 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.131 0.349 -5.030 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.366 0.084 -6.584 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.791 -1.219 -3.941 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.720 -1.913 -5.549 1.00 8.33 H new ATOM 596 N PRO A 38 -8.633 1.803 -5.827 1.00 8.71 N ATOM 597 CA PRO A 38 -7.537 2.593 -5.298 1.00 9.08 C ATOM 598 C PRO A 38 -7.858 3.865 -4.572 1.00 9.28 C ATOM 599 O PRO A 38 -7.120 4.273 -3.700 1.00 6.50 O ATOM 600 CB PRO A 38 -6.677 2.816 -6.450 1.00 10.31 C ATOM 601 CG PRO A 38 -6.888 1.577 -7.294 1.00 10.81 C ATOM 602 CD PRO A 38 -8.304 1.183 -7.098 1.00 12.00 C ATOM 0 HA PRO A 38 -7.077 2.037 -4.481 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.955 3.721 -6.989 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.633 2.928 -6.156 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.682 1.781 -8.345 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.215 0.777 -6.987 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.941 1.548 -7.904 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.422 0.100 -7.063 1.00 12.00 H new ATOM 610 N ASP A 39 -8.967 4.551 -4.814 1.00 11.20 N ATOM 611 CA ASP A 39 -9.443 5.664 -4.032 1.00 14.96 C ATOM 612 C ASP A 39 -9.944 5.240 -2.638 1.00 13.99 C ATOM 613 O ASP A 39 -9.847 5.974 -1.688 1.00 13.75 O ATOM 614 CB ASP A 39 -10.621 6.412 -4.790 1.00 24.16 C ATOM 615 CG ASP A 39 -10.235 7.011 -6.155 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.333 7.886 -6.132 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.882 6.707 -7.210 1.00 34.22 O ATOM 0 H ASP A 39 -9.581 4.330 -5.598 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.591 6.331 -3.899 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.443 5.711 -4.936 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.995 7.212 -4.151 1.00 24.16 H new ATOM 622 N GLN A 40 -10.560 4.104 -2.494 1.00 11.60 N ATOM 623 CA GLN A 40 -11.007 3.560 -1.200 1.00 10.76 C ATOM 624 C GLN A 40 -9.748 3.200 -0.365 1.00 8.01 C ATOM 625 O GLN A 40 -9.651 3.480 0.830 1.00 8.96 O ATOM 626 CB GLN A 40 -11.943 2.361 -1.364 1.00 11.14 C ATOM 627 CG GLN A 40 -12.513 1.823 -0.061 1.00 14.85 C ATOM 628 CD GLN A 40 -13.210 0.523 -0.404 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.945 -0.528 0.238 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.185 0.536 -1.326 1.00 18.16 N ATOM 0 H GLN A 40 -10.782 3.496 -3.282 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.594 4.315 -0.677 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.768 2.647 -2.016 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.402 1.560 -1.867 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.722 1.658 0.670 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.212 2.534 0.380 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.390 1.393 -1.839 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.721 -0.311 -1.513 1.00 18.16 H new ATOM 639 N GLN A 41 -8.793 2.599 -1.077 1.00 6.52 N ATOM 640 CA GLN A 41 -7.533 2.182 -0.555 1.00 3.87 C ATOM 641 C GLN A 41 -6.611 3.233 0.074 1.00 4.79 C ATOM 642 O GLN A 41 -6.294 4.235 -0.597 1.00 6.34 O ATOM 643 CB GLN A 41 -6.591 1.332 -1.512 1.00 4.20 C ATOM 644 CG GLN A 41 -7.168 0.020 -2.083 1.00 3.20 C ATOM 645 CD GLN A 41 -6.105 -0.550 -2.999 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.932 -0.625 -2.642 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.560 -0.906 -4.248 1.00 7.13 N ATOM 0 H GLN A 41 -8.901 2.391 -2.070 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.969 1.561 0.227 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.299 1.966 -2.349 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.681 1.090 -0.963 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.407 -0.680 -1.283 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.092 0.207 -2.630 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.551 -0.817 -4.475 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.907 -1.259 -4.947 1.00 7.13 H new ATOM 656 N ARG A 42 -6.105 3.053 1.318 1.00 5.73 N ATOM 657 CA ARG A 42 -5.077 3.925 1.956 1.00 6.97 C ATOM 658 C ARG A 42 -4.098 3.106 2.679 1.00 7.15 C ATOM 659 O ARG A 42 -4.372 2.323 3.591 1.00 7.33 O ATOM 660 CB ARG A 42 -5.814 4.829 2.984 1.00 13.23 C ATOM 661 CG ARG A 42 -6.809 5.849 2.394 1.00 21.27 C ATOM 662 CD ARG A 42 -7.527 6.770 3.388 1.00 26.14 C ATOM 663 NE ARG A 42 -7.955 7.982 2.642 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.439 9.093 3.202 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.669 9.207 4.504 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.863 10.071 2.380 1.00 36.39 N ATOM 0 H ARG A 42 -6.402 2.285 1.921 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.559 4.512 1.197 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.352 4.188 3.682 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.067 5.373 3.562 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.272 6.473 1.680 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.565 5.300 1.832 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.388 6.265 3.826 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.863 7.040 4.210 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.873 7.964 1.625 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.475 8.423 5.127 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.040 10.079 4.882 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.808 9.947 1.369 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.240 10.936 2.768 1.00 36.39 H new ATOM 680 N LEU A 43 -2.800 3.249 2.309 1.00 4.65 N ATOM 681 CA LEU A 43 -1.655 2.509 2.879 1.00 3.51 C ATOM 682 C LEU A 43 -1.148 3.352 4.006 1.00 5.56 C ATOM 683 O LEU A 43 -0.841 4.502 3.829 1.00 4.19 O ATOM 684 CB LEU A 43 -0.626 2.213 1.777 1.00 3.74 C ATOM 685 CG LEU A 43 -1.127 1.572 0.541 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.062 0.889 -0.168 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.303 0.569 0.618 1.00 6.41 C ATOM 0 H LEU A 43 -2.517 3.905 1.581 1.00 4.65 H new ATOM 0 HA LEU A 43 -1.918 1.527 3.273 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.147 3.152 1.501 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.148 1.573 2.200 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.571 2.408 -0.000 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.286 0.410 -1.083 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.817 1.636 -0.414 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.497 0.138 0.492 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.534 0.201 -0.382 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.025 -0.269 1.258 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.179 1.067 1.033 1.00 6.41 H new ATOM 699 N ILE A 44 -1.050 2.799 5.211 1.00 4.58 N ATOM 700 CA ILE A 44 -0.291 3.373 6.318 1.00 5.55 C ATOM 701 C ILE A 44 0.927 2.527 6.651 1.00 5.46 C ATOM 702 O ILE A 44 0.948 1.318 6.681 1.00 6.04 O ATOM 703 CB ILE A 44 -1.169 3.441 7.580 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.451 4.226 7.210 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.317 4.161 8.713 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.300 4.731 8.371 1.00 13.90 C ATOM 0 H ILE A 44 -1.507 1.919 5.451 1.00 4.58 H new ATOM 0 HA ILE A 44 0.027 4.369 6.009 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.467 2.460 7.951 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.162 5.083 6.601 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.074 3.586 6.585 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.909 4.228 9.626 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.588 3.586 8.908 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.046 5.164 8.382 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.168 5.264 7.982 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.633 3.886 8.973 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.707 5.405 8.989 1.00 13.90 H new ATOM 718 N PHE A 45 2.069 3.171 6.927 1.00 6.75 N ATOM 719 CA PHE A 45 3.309 2.494 7.375 1.00 4.70 C ATOM 720 C PHE A 45 4.133 3.420 8.229 1.00 6.34 C ATOM 721 O PHE A 45 4.435 4.519 7.826 1.00 5.45 O ATOM 722 CB PHE A 45 4.139 1.892 6.195 1.00 5.51 C ATOM 723 CG PHE A 45 5.494 1.228 6.600 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.569 0.009 7.312 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.648 1.958 6.448 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.744 -0.431 7.783 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.865 1.524 6.957 1.00 6.64 C ATOM 728 CZ PHE A 45 7.914 0.309 7.704 1.00 6.84 C ATOM 0 H PHE A 45 2.166 4.183 6.847 1.00 6.75 H new ATOM 0 HA PHE A 45 3.009 1.641 7.983 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.527 1.148 5.685 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.343 2.685 5.475 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.673 -0.572 7.477 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.607 2.897 5.917 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.781 -1.406 8.245 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.764 2.099 6.790 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.823 -0.020 8.187 1.00 6.84 H new ATOM 738 N ALA A 46 4.518 3.002 9.398 1.00 6.53 N ATOM 739 CA ALA A 46 5.346 3.720 10.320 1.00 7.15 C ATOM 740 C ALA A 46 4.684 4.952 10.896 1.00 9.00 C ATOM 741 O ALA A 46 5.336 5.937 11.284 1.00 11.15 O ATOM 742 CB ALA A 46 6.861 3.760 9.955 1.00 8.99 C ATOM 0 H ALA A 46 4.243 2.088 9.757 1.00 6.53 H new ATOM 0 HA ALA A 46 5.425 3.108 11.218 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.403 4.326 10.713 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.252 2.743 9.912 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.989 4.239 8.984 1.00 8.99 H new ATOM 748 N GLY A 47 3.358 4.941 10.975 1.00 9.35 N ATOM 749 CA GLY A 47 2.513 5.996 11.521 1.00 11.68 C ATOM 750 C GLY A 47 2.004 6.903 10.465 1.00 11.14 C ATOM 751 O GLY A 47 1.068 7.643 10.607 1.00 13.93 O ATOM 0 H GLY A 47 2.812 4.148 10.639 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.672 5.549 12.051 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.080 6.573 12.252 1.00 11.68 H new ATOM 755 N LYS A 48 2.628 6.810 9.294 1.00 10.47 N ATOM 756 CA LYS A 48 2.391 7.751 8.242 1.00 8.82 C ATOM 757 C LYS A 48 1.505 7.135 7.132 1.00 7.68 C ATOM 758 O LYS A 48 1.656 5.957 6.699 1.00 6.47 O ATOM 759 CB LYS A 48 3.696 8.100 7.619 1.00 9.74 C ATOM 760 CG LYS A 48 4.544 9.025 8.450 1.00 14.14 C ATOM 761 CD LYS A 48 5.952 9.133 7.865 1.00 16.32 C ATOM 762 CE LYS A 48 6.862 10.110 8.591 1.00 20.04 C ATOM 763 NZ LYS A 48 8.281 9.927 8.086 1.00 23.92 N ATOM 0 H LYS A 48 3.304 6.081 9.064 1.00 10.47 H new ATOM 0 HA LYS A 48 1.892 8.622 8.667 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.254 7.183 7.431 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.512 8.565 6.650 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.084 10.012 8.489 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.597 8.657 9.475 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.414 8.146 7.879 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.876 9.434 6.820 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.530 11.134 8.419 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.819 9.937 9.666 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.913 10.592 8.577 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.592 8.952 8.271 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.312 10.112 7.063 1.00 23.92 H new ATOM 777 N GLN A 49 0.568 7.927 6.609 1.00 8.89 N ATOM 778 CA GLN A 49 -0.227 7.540 5.464 1.00 7.18 C ATOM 779 C GLN A 49 0.538 7.783 4.215 1.00 8.23 C ATOM 780 O GLN A 49 0.962 8.888 3.810 1.00 9.70 O ATOM 781 CB GLN A 49 -1.613 8.132 5.379 1.00 11.67 C ATOM 782 CG GLN A 49 -2.456 7.547 4.300 1.00 15.82 C ATOM 783 CD GLN A 49 -3.900 8.013 4.613 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.535 7.724 5.599 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.444 8.848 3.671 1.00 20.67 N ATOM 0 H GLN A 49 0.346 8.853 6.974 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.417 6.475 5.601 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.116 7.992 6.336 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.529 9.207 5.218 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.135 7.894 3.318 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.386 6.459 4.292 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.910 9.093 2.838 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.383 9.224 3.804 1.00 20.67 H new ATOM 794 N LEU A 50 0.795 6.617 3.461 1.00 6.51 N ATOM 795 CA LEU A 50 1.555 6.742 2.194 1.00 7.41 C ATOM 796 C LEU A 50 0.782 7.431 1.097 1.00 8.27 C ATOM 797 O LEU A 50 -0.439 7.368 1.096 1.00 8.34 O ATOM 798 CB LEU A 50 2.142 5.385 1.767 1.00 7.13 C ATOM 799 CG LEU A 50 2.703 4.487 2.917 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.207 3.128 2.371 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.743 5.182 3.796 1.00 9.11 C ATOM 0 H LEU A 50 0.500 5.673 3.711 1.00 6.51 H new ATOM 0 HA LEU A 50 2.396 7.407 2.390 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.368 4.826 1.242 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.944 5.568 1.052 1.00 7.13 H new ATOM 0 HG LEU A 50 1.863 4.290 3.583 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.591 2.525 3.194 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.383 2.601 1.889 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.002 3.300 1.645 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.083 4.494 4.570 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.591 5.488 3.184 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.297 6.060 4.262 1.00 9.11 H new ATOM 813 N GLU A 51 1.450 8.156 0.220 1.00 9.43 N ATOM 814 CA GLU A 51 0.833 9.040 -0.768 1.00 11.90 C ATOM 815 C GLU A 51 1.173 8.524 -2.147 1.00 11.49 C ATOM 816 O GLU A 51 2.311 8.172 -2.403 1.00 9.88 O ATOM 817 CB GLU A 51 1.359 10.508 -0.677 1.00 16.56 C ATOM 818 CG GLU A 51 1.056 11.068 0.751 1.00 26.06 C ATOM 819 CD GLU A 51 1.299 12.575 0.794 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.929 13.357 -0.136 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.855 13.008 1.841 1.00 32.13 O ATOM 0 H GLU A 51 2.469 8.150 0.169 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.239 9.047 -0.573 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.431 10.537 -0.873 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.879 11.128 -1.434 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.022 10.852 1.022 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.689 10.570 1.486 1.00 26.06 H new ATOM 828 N ASP A 52 0.160 8.577 -3.033 1.00 12.71 N ATOM 829 CA ASP A 52 0.091 8.053 -4.415 1.00 16.56 C ATOM 830 C ASP A 52 1.322 8.333 -5.299 1.00 15.83 C ATOM 831 O ASP A 52 1.824 7.449 -5.941 1.00 17.21 O ATOM 832 CB ASP A 52 -1.104 8.655 -5.299 1.00 21.05 C ATOM 833 CG ASP A 52 -2.508 8.318 -4.713 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.776 8.880 -3.619 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.315 7.661 -5.407 1.00 25.82 O ATOM 0 H ASP A 52 -0.716 9.031 -2.776 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.026 6.992 -4.193 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.992 9.737 -5.366 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.034 8.263 -6.314 1.00 21.05 H new ATOM 840 N GLY A 53 1.829 9.603 -5.250 1.00 15.00 N ATOM 841 CA GLY A 53 2.992 9.971 -6.091 1.00 11.77 C ATOM 842 C GLY A 53 4.356 9.759 -5.518 1.00 11.10 C ATOM 843 O GLY A 53 5.419 9.893 -6.128 1.00 11.25 O ATOM 0 H GLY A 53 1.464 10.353 -4.662 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.927 9.405 -7.020 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.898 11.025 -6.352 1.00 11.77 H new ATOM 847 N ARG A 54 4.473 9.267 -4.264 1.00 8.53 N ATOM 848 CA ARG A 54 5.768 9.084 -3.609 1.00 9.05 C ATOM 849 C ARG A 54 6.178 7.615 -3.707 1.00 8.96 C ATOM 850 O ARG A 54 5.308 6.786 -4.038 1.00 11.60 O ATOM 851 CB ARG A 54 5.655 9.579 -2.155 1.00 7.97 C ATOM 852 CG ARG A 54 5.374 11.091 -2.073 1.00 9.62 C ATOM 853 CD ARG A 54 6.048 11.859 -0.903 1.00 12.20 C ATOM 854 NE ARG A 54 5.600 13.306 -0.894 1.00 18.23 N ATOM 855 CZ ARG A 54 6.256 14.149 -0.111 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.517 13.881 0.302 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.604 15.211 0.374 1.00 23.38 N ATOM 0 H ARG A 54 3.676 8.991 -3.691 1.00 8.53 H new ATOM 0 HA ARG A 54 6.549 9.666 -4.098 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.857 9.035 -1.649 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.580 9.354 -1.624 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.693 11.548 -3.010 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.296 11.234 -1.999 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.793 11.387 0.046 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.132 11.808 -1.003 1.00 12.20 H new ATOM 0 HE ARG A 54 4.820 13.620 -1.471 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.977 13.018 0.010 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.007 14.542 0.905 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.622 15.358 0.139 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.088 15.874 0.979 1.00 23.38 H new ATOM 871 N THR A 55 7.438 7.249 -3.347 1.00 9.05 N ATOM 872 CA THR A 55 7.867 5.818 -3.507 1.00 9.03 C ATOM 873 C THR A 55 8.090 5.059 -2.211 1.00 8.15 C ATOM 874 O THR A 55 8.338 5.652 -1.150 1.00 5.91 O ATOM 875 CB THR A 55 9.075 5.544 -4.455 1.00 11.15 C ATOM 876 OG1 THR A 55 10.307 6.001 -3.940 1.00 11.95 O ATOM 877 CG2 THR A 55 8.806 6.186 -5.790 1.00 11.71 C ATOM 0 H THR A 55 8.144 7.878 -2.965 1.00 9.05 H new ATOM 0 HA THR A 55 6.976 5.430 -4.001 1.00 9.03 H new ATOM 0 HB THR A 55 9.169 4.463 -4.555 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.249 6.962 -3.757 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.646 5.999 -6.459 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.898 5.764 -6.221 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.679 7.261 -5.658 1.00 11.71 H new ATOM 885 N LEU A 56 7.963 3.713 -2.300 1.00 6.91 N ATOM 886 CA LEU A 56 8.455 2.757 -1.328 1.00 8.29 C ATOM 887 C LEU A 56 9.820 3.069 -0.766 1.00 8.05 C ATOM 888 O LEU A 56 9.991 3.104 0.411 1.00 10.17 O ATOM 889 CB LEU A 56 8.399 1.365 -2.031 1.00 6.60 C ATOM 890 CG LEU A 56 6.977 0.697 -2.164 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.080 -0.660 -2.867 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.313 0.650 -0.770 1.00 8.64 C ATOM 0 H LEU A 56 7.494 3.265 -3.088 1.00 6.91 H new ATOM 0 HA LEU A 56 7.826 2.788 -0.438 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.820 1.471 -3.031 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.047 0.681 -1.483 1.00 6.60 H new ATOM 0 HG LEU A 56 6.325 1.293 -2.802 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.088 -1.104 -2.948 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.499 -0.522 -3.864 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.727 -1.321 -2.290 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.328 0.189 -0.851 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.933 0.064 -0.091 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.209 1.663 -0.382 1.00 8.64 H new ATOM 904 N SER A 57 10.866 3.376 -1.553 1.00 8.92 N ATOM 905 CA SER A 57 12.146 3.765 -1.051 1.00 9.00 C ATOM 906 C SER A 57 12.094 5.055 -0.300 1.00 9.44 C ATOM 907 O SER A 57 12.787 5.240 0.674 1.00 10.91 O ATOM 908 CB SER A 57 13.279 3.694 -2.128 1.00 10.32 C ATOM 909 OG SER A 57 14.580 3.939 -1.587 1.00 13.59 O ATOM 0 H SER A 57 10.819 3.353 -2.572 1.00 8.92 H new ATOM 0 HA SER A 57 12.430 3.014 -0.313 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.266 2.710 -2.597 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.074 4.423 -2.912 1.00 10.32 H new ATOM 0 HG SER A 57 15.248 3.881 -2.302 1.00 13.59 H new ATOM 915 N ASP A 58 11.255 6.028 -0.744 1.00 9.11 N ATOM 916 CA ASP A 58 11.221 7.286 -0.066 1.00 7.91 C ATOM 917 C ASP A 58 10.606 7.137 1.292 1.00 9.12 C ATOM 918 O ASP A 58 10.932 7.863 2.233 1.00 8.61 O ATOM 919 CB ASP A 58 10.311 8.357 -0.881 1.00 8.41 C ATOM 920 CG ASP A 58 10.819 8.767 -2.226 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.014 9.252 -2.363 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.088 8.607 -3.219 1.00 11.70 O ATOM 0 H ASP A 58 10.626 5.942 -1.542 1.00 9.11 H new ATOM 0 HA ASP A 58 12.251 7.634 0.010 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.314 7.935 -1.006 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.204 9.252 -0.268 1.00 8.41 H new ATOM 927 N TYR A 59 9.800 6.132 1.524 1.00 7.97 N ATOM 928 CA TYR A 59 9.205 5.758 2.781 1.00 8.45 C ATOM 929 C TYR A 59 10.081 4.859 3.613 1.00 10.98 C ATOM 930 O TYR A 59 9.700 4.479 4.743 1.00 12.95 O ATOM 931 CB TYR A 59 7.768 5.178 2.597 1.00 7.94 C ATOM 932 CG TYR A 59 6.855 6.228 2.089 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.582 7.297 2.999 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.215 6.223 0.834 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.691 8.336 2.679 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.368 7.232 0.521 1.00 6.52 C ATOM 937 CZ TYR A 59 5.102 8.316 1.413 1.00 6.76 C ATOM 938 OH TYR A 59 4.209 9.364 1.017 1.00 7.63 O ATOM 0 H TYR A 59 9.520 5.501 0.773 1.00 7.97 H new ATOM 0 HA TYR A 59 9.109 6.682 3.352 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.793 4.339 1.901 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.399 4.793 3.548 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.075 7.306 3.960 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.398 5.424 0.130 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.470 9.121 3.387 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.875 7.217 -0.440 1.00 6.52 H new ATOM 0 HH TYR A 59 4.461 10.197 1.468 1.00 7.63 H new ATOM 948 N ASN A 60 11.323 4.599 3.141 1.00 12.38 N ATOM 949 CA ASN A 60 12.249 3.719 3.683 1.00 13.94 C ATOM 950 C ASN A 60 11.828 2.301 3.901 1.00 14.16 C ATOM 951 O ASN A 60 12.192 1.703 4.922 1.00 14.26 O ATOM 952 CB ASN A 60 13.046 4.217 4.891 1.00 19.23 C ATOM 953 CG ASN A 60 13.589 5.651 4.649 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.029 6.679 5.182 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.712 5.815 4.010 1.00 24.09 N ATOM 0 H ASN A 60 11.680 5.062 2.305 1.00 12.38 H new ATOM 0 HA ASN A 60 12.923 3.701 2.826 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.412 4.210 5.777 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.876 3.539 5.088 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.128 6.744 3.941 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.175 5.015 3.579 1.00 24.09 H new ATOM 962 N ILE A 61 11.037 1.772 2.943 1.00 11.08 N ATOM 963 CA ILE A 61 10.438 0.491 3.088 1.00 11.78 C ATOM 964 C ILE A 61 11.330 -0.559 2.574 1.00 13.74 C ATOM 965 O ILE A 61 11.290 -0.846 1.379 1.00 14.60 O ATOM 966 CB ILE A 61 9.024 0.367 2.502 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.103 1.322 3.238 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.443 -1.116 2.421 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.718 1.570 2.482 1.00 11.42 C ATOM 0 H ILE A 61 10.816 2.242 2.065 1.00 11.08 H new ATOM 0 HA ILE A 61 10.300 0.354 4.161 1.00 11.78 H new ATOM 0 HB ILE A 61 9.089 0.650 1.451 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.900 0.926 4.233 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.612 2.276 3.372 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.441 -1.091 1.993 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.091 -1.727 1.792 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.400 -1.545 3.422 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.106 2.262 3.061 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.912 1.994 1.497 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.189 0.623 2.371 1.00 11.42 H new ATOM 981 N GLN A 62 12.192 -1.202 3.366 1.00 13.97 N ATOM 982 CA GLN A 62 13.014 -2.399 3.064 1.00 15.52 C ATOM 983 C GLN A 62 12.154 -3.616 2.598 1.00 13.94 C ATOM 984 O GLN A 62 10.954 -3.765 2.806 1.00 12.15 O ATOM 985 CB GLN A 62 14.016 -2.699 4.239 1.00 19.53 C ATOM 986 CG GLN A 62 15.023 -1.579 4.562 1.00 26.38 C ATOM 987 CD GLN A 62 16.031 -2.012 5.542 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.205 -2.039 5.188 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.665 -2.243 6.842 1.00 32.71 N ATOM 0 H GLN A 62 12.354 -0.878 4.320 1.00 13.97 H new ATOM 0 HA GLN A 62 13.637 -2.182 2.196 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.439 -2.913 5.138 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.573 -3.604 3.995 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.521 -1.263 3.645 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.489 -0.712 4.950 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.681 -2.214 7.108 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.377 -2.444 7.544 1.00 32.71 H new ATOM 998 N LYS A 63 12.811 -4.577 2.006 1.00 11.73 N ATOM 999 CA LYS A 63 12.305 -5.924 1.635 1.00 11.97 C ATOM 1000 C LYS A 63 11.764 -6.621 2.845 1.00 10.41 C ATOM 1001 O LYS A 63 12.436 -6.599 3.871 1.00 9.59 O ATOM 1002 CB LYS A 63 13.516 -6.724 1.092 1.00 13.73 C ATOM 1003 CG LYS A 63 13.265 -8.239 0.895 1.00 16.98 C ATOM 1004 CD LYS A 63 14.391 -8.967 0.034 1.00 20.19 C ATOM 1005 CE LYS A 63 15.801 -8.739 0.496 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.895 -9.379 1.824 1.00 25.97 N ATOM 0 H LYS A 63 13.788 -4.457 1.740 1.00 11.73 H new ATOM 0 HA LYS A 63 11.509 -5.845 0.895 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.817 -6.294 0.137 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.354 -6.596 1.778 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.201 -8.718 1.872 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.300 -8.378 0.407 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.193 -10.039 0.040 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.307 -8.633 -1.000 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.517 -9.176 -0.201 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.025 -7.674 0.558 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.887 -9.390 2.135 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.324 -8.843 2.509 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.540 -10.355 1.765 1.00 25.97 H new ATOM 1020 N GLU A 64 10.627 -7.218 2.725 1.00 10.04 N ATOM 1021 CA GLU A 64 9.946 -7.950 3.762 1.00 10.94 C ATOM 1022 C GLU A 64 9.428 -7.028 4.959 1.00 9.74 C ATOM 1023 O GLU A 64 9.490 -7.385 6.128 1.00 9.42 O ATOM 1024 CB GLU A 64 10.785 -9.207 4.212 1.00 18.31 C ATOM 1025 CG GLU A 64 10.953 -10.276 3.087 1.00 24.16 C ATOM 1026 CD GLU A 64 11.730 -11.498 3.558 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.882 -11.378 4.053 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.206 -12.642 3.376 1.00 32.61 O ATOM 0 H GLU A 64 10.107 -7.213 1.847 1.00 10.04 H new ATOM 0 HA GLU A 64 9.023 -8.341 3.335 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.771 -8.878 4.540 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.300 -9.669 5.072 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.969 -10.588 2.736 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.467 -9.827 2.237 1.00 24.16 H new ATOM 1035 N SER A 65 8.863 -5.870 4.599 1.00 6.85 N ATOM 1036 CA SER A 65 8.221 -5.061 5.665 1.00 6.90 C ATOM 1037 C SER A 65 6.697 -5.227 5.666 1.00 4.72 C ATOM 1038 O SER A 65 6.122 -5.641 4.682 1.00 3.91 O ATOM 1039 CB SER A 65 8.572 -3.589 5.402 1.00 7.28 C ATOM 1040 OG SER A 65 9.929 -3.258 5.215 1.00 10.56 O ATOM 0 H SER A 65 8.830 -5.485 3.655 1.00 6.85 H new ATOM 0 HA SER A 65 8.585 -5.394 6.637 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.024 -3.268 4.516 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.197 -3.001 6.239 1.00 7.28 H new ATOM 0 HG SER A 65 10.114 -3.164 4.257 1.00 10.56 H new ATOM 1046 N THR A 66 6.070 -5.013 6.841 1.00 4.48 N ATOM 1047 CA THR A 66 4.604 -5.212 6.939 1.00 3.80 C ATOM 1048 C THR A 66 3.958 -3.890 7.020 1.00 4.60 C ATOM 1049 O THR A 66 4.214 -3.095 7.960 1.00 5.33 O ATOM 1050 CB THR A 66 4.177 -6.093 8.131 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.760 -7.344 7.946 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.634 -6.326 8.156 1.00 3.40 C ATOM 0 H THR A 66 6.529 -4.715 7.702 1.00 4.48 H new ATOM 0 HA THR A 66 4.284 -5.751 6.047 1.00 3.80 H new ATOM 0 HB THR A 66 4.481 -5.599 9.054 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.511 -7.934 8.688 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.374 -6.951 9.010 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.123 -5.367 8.239 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.326 -6.823 7.236 1.00 3.40 H new ATOM 1060 N LEU A 67 3.094 -3.681 6.029 1.00 4.17 N ATOM 1061 CA LEU A 67 2.363 -2.488 5.882 1.00 3.85 C ATOM 1062 C LEU A 67 0.896 -2.686 6.253 1.00 3.80 C ATOM 1063 O LEU A 67 0.312 -3.799 6.184 1.00 5.54 O ATOM 1064 CB LEU A 67 2.460 -2.026 4.394 1.00 7.18 C ATOM 1065 CG LEU A 67 3.843 -2.154 3.644 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.704 -1.721 2.226 1.00 8.12 C ATOM 1067 CD2 LEU A 67 5.085 -1.398 4.220 1.00 11.66 C ATOM 0 H LEU A 67 2.900 -4.372 5.304 1.00 4.17 H new ATOM 0 HA LEU A 67 2.782 -1.736 6.550 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.723 -2.592 3.825 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.159 -0.979 4.354 1.00 7.18 H new ATOM 0 HG LEU A 67 4.060 -3.214 3.779 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.665 -1.815 1.721 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.968 -2.349 1.724 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.377 -0.682 2.193 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.953 -1.590 3.589 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.882 -0.327 4.241 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.287 -1.749 5.232 1.00 11.66 H new ATOM 1079 N HIS A 68 0.212 -1.557 6.655 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.160 -1.617 7.078 1.00 4.17 C ATOM 1081 C HIS A 68 -2.082 -1.081 6.016 1.00 5.32 C ATOM 1082 O HIS A 68 -1.860 0.045 5.580 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.313 -0.768 8.385 1.00 5.57 C ATOM 1084 CG HIS A 68 -2.624 -1.040 9.134 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -3.183 -2.328 9.179 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -3.407 -0.229 9.877 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -4.308 -2.210 9.907 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -4.439 -0.969 10.421 1.00 16.30 N ATOM 0 H HIS A 68 0.620 -0.623 6.680 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.430 -2.657 7.261 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.473 -0.979 9.047 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.261 0.291 8.131 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -2.813 -3.176 8.749 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -3.251 0.830 10.023 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -5.018 -3.009 10.061 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.239 -1.770 5.699 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.241 -1.355 4.716 1.00 3.97 C ATOM 1098 C LEU A 69 -5.517 -1.011 5.440 1.00 5.07 C ATOM 1099 O LEU A 69 -6.062 -1.831 6.260 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.526 -2.416 3.620 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.540 -2.060 2.510 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.079 -0.818 1.724 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.763 -3.280 1.602 1.00 9.96 C ATOM 0 H LEU A 69 -3.480 -2.652 6.151 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.835 -0.489 4.193 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.579 -2.663 3.140 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.878 -3.321 4.115 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.498 -1.803 2.962 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.809 -0.587 0.948 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.990 0.030 2.403 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.111 -1.017 1.264 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.479 -3.026 0.820 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.817 -3.572 1.147 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.152 -4.108 2.194 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.961 0.215 5.281 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.167 0.719 5.839 1.00 6.26 C ATOM 1117 C VAL A 70 -7.895 1.257 4.606 1.00 9.22 C ATOM 1118 O VAL A 70 -7.353 1.765 3.599 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.110 1.900 6.854 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.370 1.372 8.112 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.419 3.176 6.383 1.00 8.54 C ATOM 0 H VAL A 70 -5.457 0.910 4.731 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.605 -0.089 6.425 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.143 2.203 7.027 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.304 2.166 8.856 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.919 0.528 8.530 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.366 1.050 7.835 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.446 3.920 7.179 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.383 2.955 6.128 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.934 3.566 5.505 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.254 1.059 4.681 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.126 1.302 3.561 1.00 16.06 C ATOM 1133 C LEU A 71 -11.106 2.410 3.948 1.00 18.09 C ATOM 1134 O LEU A 71 -11.805 2.377 4.937 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.945 0.017 3.242 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.090 -1.235 2.882 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.974 -2.507 2.384 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.084 -0.914 1.740 1.00 19.57 C ATOM 0 H LEU A 71 -9.733 0.732 5.520 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.534 1.586 2.691 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.568 -0.222 4.104 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.618 0.230 2.412 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.580 -1.496 3.809 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.312 -3.341 2.151 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.665 -2.802 3.174 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.538 -2.232 1.493 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.500 -1.805 1.508 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.631 -0.598 0.852 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.415 -0.114 2.058 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.149 3.488 3.168 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.039 4.649 3.272 1.00 25.83 C ATOM 1152 C ARG A 72 -13.511 4.372 3.593 1.00 27.74 C ATOM 1153 O ARG A 72 -14.133 3.481 3.074 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.948 5.698 2.103 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.397 7.129 2.384 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.876 8.169 1.454 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.066 9.483 2.123 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.818 10.676 1.498 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.096 10.795 0.400 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.349 11.751 2.123 1.00 35.02 N ATOM 0 H ARG A 72 -10.509 3.582 2.379 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.602 5.100 4.163 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.912 5.734 1.767 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.540 5.320 1.270 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.486 7.159 2.358 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.095 7.392 3.398 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.822 7.997 1.234 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.409 8.139 0.504 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.395 9.497 3.088 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.685 9.968 -0.032 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.949 11.714 -0.016 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.881 11.629 2.985 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.218 12.684 1.733 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.094 5.246 4.471 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.447 5.193 4.901 1.00 30.76 C ATOM 1176 C LEU A 73 -16.187 6.437 4.364 1.00 32.18 C ATOM 1177 O LEU A 73 -15.547 7.439 3.982 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.536 5.101 6.428 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.964 3.765 6.845 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.751 3.730 8.379 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.779 2.603 6.420 1.00 29.11 C ATOM 0 H LEU A 73 -13.578 6.020 4.889 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.922 4.296 4.505 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.981 5.916 6.893 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.571 5.193 6.756 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.009 3.672 6.329 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.339 2.763 8.667 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.058 4.520 8.668 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.706 3.882 8.882 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.303 1.682 6.757 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.775 2.678 6.857 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.860 2.593 5.333 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.529 6.388 4.280 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.182 7.514 3.620 1.00 35.33 C ATOM 1195 C ARG A 74 -18.329 8.743 4.432 1.00 36.22 C ATOM 1196 O ARG A 74 -18.579 9.831 3.904 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.593 7.072 3.322 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.698 5.781 2.490 1.00 38.62 C ATOM 1199 CD ARG A 74 -19.307 5.816 1.021 1.00 39.75 C ATOM 1200 NE ARG A 74 -19.818 4.636 0.306 1.00 41.13 N ATOM 1201 CZ ARG A 74 -19.691 4.522 -1.039 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -19.372 5.473 -1.842 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -19.913 3.306 -1.542 1.00 41.93 N ATOM 0 H ARG A 74 -18.134 5.645 4.630 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.556 7.764 2.764 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.120 6.925 4.265 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.106 7.874 2.791 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.081 5.025 2.977 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.730 5.436 2.547 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.699 6.722 0.559 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.221 5.857 0.932 1.00 39.75 H new ATOM 0 HE ARG A 74 -20.276 3.891 0.831 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -19.190 6.408 -1.478 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -19.300 5.292 -2.843 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -20.161 2.535 -0.922 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -19.835 3.148 -2.547 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.215 8.571 5.726 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.179 9.657 6.715 1.00 36.07 C ATOM 1219 C GLY A 75 -16.784 10.175 6.996 1.00 36.16 C ATOM 1220 O GLY A 75 -16.537 10.912 7.969 1.00 36.26 O ATOM 0 H GLY A 75 -18.141 7.646 6.149 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.799 10.481 6.361 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.621 9.304 7.647 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.769 9.754 6.221 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.377 10.224 6.378 1.00 36.19 C ATOM 1226 C GLY A 76 -13.664 10.360 4.950 1.00 36.20 C ATOM 1227 O GLY A 76 -14.291 11.088 4.061 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.537 9.849 4.801 1.00 0.00 O ATOM 0 H GLY A 76 -15.889 9.078 5.467 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.368 11.187 6.888 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.820 9.526 7.004 1.00 36.19 H new TER 1232 GLY A 76