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 22 THR OG1 : rot -42:sc= 0.23 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.14 K(o=1.4,f=-6.7!) USER MOD Set 2.1: A 7 THR OG1 : rot 131:sc= 0.841 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.712 USER MOD Single : A 1 MET CE :methyl 177:sc= -0.0397 (180deg=-0.0591) USER MOD Single : A 1 MET N :NH3+ -163:sc= 2.26 (180deg=2.12) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.03 (180deg=0.756) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.08 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 1.22 (180deg=0.851) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0.819 (180deg=0.808) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 1.2 (180deg=1.08) USER MOD Single : A 40 GLN : amide:sc= -0.0418 X(o=-0.042,f=-0.44) USER MOD Single : A 41 GLN : amide:sc= 0.631 K(o=0.63,f=-6!) 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=-0.025) USER MOD Single : A 55 THR OG1 : rot -76:sc= 1.29 USER MOD Single : A 57 SER OG : rot 80:sc= 1.26 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.271 USER MOD Single : A 60 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.0052) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 93:sc= 1.1 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.067 -7.156 -5.489 1.00 9.67 N ATOM 2 CA MET A 1 11.083 -7.571 -4.055 1.00 10.38 C ATOM 3 C MET A 1 9.740 -7.794 -3.398 1.00 9.62 C ATOM 4 O MET A 1 8.766 -7.098 -3.683 1.00 9.62 O ATOM 5 CB MET A 1 11.960 -6.506 -3.332 1.00 13.77 C ATOM 6 CG MET A 1 11.260 -5.230 -2.884 1.00 16.29 C ATOM 7 SD MET A 1 12.524 -4.042 -2.284 1.00 17.17 S ATOM 8 CE MET A 1 11.242 -2.857 -2.023 1.00 16.11 C ATOM 0 H1 MET A 1 12.007 -7.311 -5.906 1.00 9.67 H new ATOM 0 H2 MET A 1 10.362 -7.720 -6.006 1.00 9.67 H new ATOM 0 H3 MET A 1 10.821 -6.148 -5.556 1.00 9.67 H new ATOM 0 HA MET A 1 11.498 -8.576 -3.979 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.408 -6.973 -2.455 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.777 -6.229 -3.998 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.698 -4.797 -3.712 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.543 -5.450 -2.093 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.665 -1.955 -1.581 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.776 -2.610 -2.977 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.493 -3.274 -1.350 1.00 16.11 H new ATOM 20 N GLN A 2 9.608 -8.694 -2.402 1.00 9.27 N ATOM 21 CA GLN A 2 8.383 -8.998 -1.611 1.00 9.07 C ATOM 22 C GLN A 2 8.194 -8.026 -0.493 1.00 8.72 C ATOM 23 O GLN A 2 9.127 -7.622 0.217 1.00 8.22 O ATOM 24 CB GLN A 2 8.497 -10.438 -1.026 1.00 14.46 C ATOM 25 CG GLN A 2 7.330 -10.896 -0.138 1.00 17.01 C ATOM 26 CD GLN A 2 7.307 -12.406 0.218 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.921 -13.253 -0.614 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.937 -12.808 1.324 1.00 19.49 N ATOM 0 H GLN A 2 10.398 -9.266 -2.105 1.00 9.27 H new ATOM 0 HA GLN A 2 7.522 -8.921 -2.275 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.594 -11.139 -1.855 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.417 -10.501 -0.445 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.357 -10.323 0.789 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.396 -10.646 -0.640 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.255 -12.121 2.008 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.100 -13.802 1.485 1.00 19.49 H new ATOM 37 N ILE A 3 6.926 -7.607 -0.324 1.00 5.87 N ATOM 38 CA ILE A 3 6.428 -6.839 0.880 1.00 5.07 C ATOM 39 C ILE A 3 5.060 -7.451 1.173 1.00 4.01 C ATOM 40 O ILE A 3 4.557 -8.187 0.316 1.00 4.61 O ATOM 41 CB ILE A 3 6.246 -5.291 0.855 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.308 -4.893 -0.409 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.644 -4.667 0.691 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.045 -3.435 -0.728 1.00 10.83 C ATOM 0 H ILE A 3 6.196 -7.783 -1.014 1.00 5.87 H new ATOM 0 HA ILE A 3 7.232 -6.938 1.610 1.00 5.07 H new ATOM 0 HB ILE A 3 5.776 -4.930 1.770 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.752 -5.344 -1.297 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.340 -5.371 -0.258 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.557 -3.581 0.669 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.275 -4.964 1.528 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.090 -5.014 -0.241 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.399 -3.365 -1.603 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.557 -2.959 0.122 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.990 -2.931 -0.933 1.00 10.83 H new ATOM 56 N PHE A 4 4.450 -7.152 2.327 1.00 4.55 N ATOM 57 CA PHE A 4 3.314 -7.831 2.921 1.00 4.68 C ATOM 58 C PHE A 4 2.355 -6.703 3.125 1.00 5.30 C ATOM 59 O PHE A 4 2.746 -5.530 3.224 1.00 5.58 O ATOM 60 CB PHE A 4 3.592 -8.669 4.221 1.00 4.83 C ATOM 61 CG PHE A 4 4.404 -9.869 4.088 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.828 -9.746 4.168 1.00 8.34 C ATOM 63 CD2 PHE A 4 3.767 -11.097 4.013 1.00 6.69 C ATOM 64 CE1 PHE A 4 6.539 -10.957 4.105 1.00 10.61 C ATOM 65 CE2 PHE A 4 4.480 -12.287 4.086 1.00 9.10 C ATOM 66 CZ PHE A 4 5.864 -12.202 4.079 1.00 8.90 C ATOM 0 H PHE A 4 4.767 -6.372 2.903 1.00 4.55 H new ATOM 0 HA PHE A 4 2.945 -8.630 2.278 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.076 -8.014 4.946 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.631 -8.959 4.646 1.00 4.83 H new ATOM 0 HD1 PHE A 4 6.321 -8.791 4.270 1.00 8.34 H new ATOM 0 HD2 PHE A 4 2.694 -11.130 3.895 1.00 6.69 H new ATOM 0 HE1 PHE A 4 7.618 -10.938 4.076 1.00 10.61 H new ATOM 0 HE2 PHE A 4 3.976 -13.241 4.146 1.00 9.10 H new ATOM 0 HZ PHE A 4 6.445 -13.112 4.053 1.00 8.90 H new ATOM 76 N VAL A 5 1.054 -6.974 3.100 1.00 4.44 N ATOM 77 CA VAL A 5 -0.002 -5.999 3.271 1.00 3.87 C ATOM 78 C VAL A 5 -0.944 -6.592 4.233 1.00 4.93 C ATOM 79 O VAL A 5 -1.311 -7.719 3.968 1.00 6.84 O ATOM 80 CB VAL A 5 -0.638 -5.588 1.940 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.999 -4.873 2.220 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.272 -4.581 1.198 1.00 9.13 C ATOM 0 H VAL A 5 0.699 -7.919 2.954 1.00 4.44 H new ATOM 0 HA VAL A 5 0.379 -5.055 3.660 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.779 -6.483 1.334 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.456 -4.578 1.275 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.666 -5.554 2.749 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.826 -3.987 2.831 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.193 -4.298 0.254 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.411 -3.693 1.815 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.240 -5.042 1.002 1.00 9.13 H new ATOM 92 N LYS A 6 -1.329 -5.900 5.302 1.00 6.04 N ATOM 93 CA LYS A 6 -2.175 -6.351 6.332 1.00 6.12 C ATOM 94 C LYS A 6 -3.495 -5.536 6.408 1.00 6.57 C ATOM 95 O LYS A 6 -3.429 -4.301 6.247 1.00 5.76 O ATOM 96 CB LYS A 6 -1.457 -6.439 7.677 1.00 7.45 C ATOM 97 CG LYS A 6 -2.290 -7.237 8.616 1.00 11.12 C ATOM 98 CD LYS A 6 -1.486 -7.669 9.857 1.00 14.54 C ATOM 99 CE LYS A 6 -2.012 -8.917 10.689 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.114 -9.306 11.730 1.00 20.55 N ATOM 0 H LYS A 6 -1.018 -4.941 5.454 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.462 -7.371 6.076 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.479 -6.904 7.553 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.287 -5.440 8.079 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.154 -6.649 8.927 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.673 -8.120 8.104 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.467 -7.887 9.536 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.431 -6.816 10.533 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.982 -8.676 11.123 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.166 -9.759 10.014 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.506 -10.123 12.240 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.195 -9.564 11.317 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.986 -8.514 12.392 1.00 20.55 H new ATOM 114 N THR A 7 -4.680 -6.165 6.744 1.00 7.41 N ATOM 115 CA THR A 7 -5.949 -5.445 6.771 1.00 7.48 C ATOM 116 C THR A 7 -6.307 -5.279 8.231 1.00 8.75 C ATOM 117 O THR A 7 -5.773 -5.973 9.099 1.00 8.58 O ATOM 118 CB THR A 7 -7.247 -6.117 6.124 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.657 -7.251 6.807 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.996 -6.436 4.671 1.00 9.17 C ATOM 0 H THR A 7 -4.750 -7.152 6.991 1.00 7.41 H new ATOM 0 HA THR A 7 -5.751 -4.556 6.172 1.00 7.48 H new ATOM 0 HB THR A 7 -8.058 -5.393 6.202 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.618 -7.193 6.990 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.886 -6.893 4.240 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.762 -5.518 4.132 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.157 -7.128 4.590 1.00 9.17 H new ATOM 128 N LEU A 8 -7.267 -4.414 8.605 1.00 9.84 N ATOM 129 CA LEU A 8 -7.605 -4.199 10.037 1.00 14.15 C ATOM 130 C LEU A 8 -8.483 -5.329 10.579 1.00 17.37 C ATOM 131 O LEU A 8 -8.804 -5.435 11.778 1.00 17.01 O ATOM 132 CB LEU A 8 -8.352 -2.859 10.103 1.00 16.63 C ATOM 133 CG LEU A 8 -7.586 -1.585 9.599 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.624 -0.409 9.553 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.372 -1.323 10.532 1.00 18.59 C ATOM 0 H LEU A 8 -7.819 -3.857 7.953 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.703 -4.188 10.649 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.269 -2.954 9.521 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.648 -2.688 11.138 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.173 -1.704 8.597 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.130 0.499 9.206 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.434 -0.665 8.870 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.030 -0.243 10.551 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.834 -0.439 10.189 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.724 -1.161 11.551 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.705 -2.185 10.512 1.00 18.59 H new ATOM 147 N THR A 9 -8.804 -6.283 9.732 1.00 18.33 N ATOM 148 CA THR A 9 -9.568 -7.490 10.007 1.00 19.24 C ATOM 149 C THR A 9 -8.646 -8.692 9.961 1.00 19.48 C ATOM 150 O THR A 9 -9.052 -9.866 10.161 1.00 23.14 O ATOM 151 CB THR A 9 -10.680 -7.806 9.050 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.249 -7.902 7.671 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.569 -6.534 8.899 1.00 19.70 C ATOM 0 H THR A 9 -8.517 -6.235 8.755 1.00 18.33 H new ATOM 0 HA THR A 9 -10.014 -7.292 10.982 1.00 19.24 H new ATOM 0 HB THR A 9 -11.126 -8.720 9.442 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.019 -8.111 7.101 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.385 -6.741 8.207 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.978 -6.259 9.871 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.966 -5.712 8.514 1.00 19.70 H new ATOM 161 N GLY A 10 -7.337 -8.392 9.774 1.00 19.43 N ATOM 162 CA GLY A 10 -6.272 -9.365 10.055 1.00 18.74 C ATOM 163 C GLY A 10 -5.679 -10.130 8.855 1.00 17.62 C ATOM 164 O GLY A 10 -4.753 -10.915 8.992 1.00 19.74 O ATOM 0 H GLY A 10 -7.003 -7.491 9.433 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.459 -8.840 10.556 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.662 -10.097 10.762 1.00 18.74 H new ATOM 168 N LYS A 11 -6.276 -9.977 7.639 1.00 13.56 N ATOM 169 CA LYS A 11 -5.744 -10.640 6.487 1.00 11.91 C ATOM 170 C LYS A 11 -4.357 -10.209 6.054 1.00 10.18 C ATOM 171 O LYS A 11 -4.015 -9.050 6.141 1.00 9.10 O ATOM 172 CB LYS A 11 -6.668 -10.454 5.279 1.00 13.43 C ATOM 173 CG LYS A 11 -6.491 -11.318 4.026 1.00 16.69 C ATOM 174 CD LYS A 11 -7.376 -11.017 2.797 1.00 17.92 C ATOM 175 CE LYS A 11 -7.157 -11.902 1.543 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.307 -11.877 0.648 1.00 21.93 N ATOM 0 H LYS A 11 -7.105 -9.408 7.466 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.673 -11.679 6.809 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.690 -10.601 5.629 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.584 -9.413 4.967 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.450 -11.240 3.713 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.661 -12.356 4.312 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.419 -11.109 3.099 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.217 -9.977 2.511 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.273 -11.558 1.007 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.962 -12.928 1.854 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.053 -12.324 -0.256 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.096 -12.397 1.082 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.594 -10.892 0.478 1.00 21.93 H new ATOM 190 N THR A 12 -3.475 -11.101 5.573 1.00 9.63 N ATOM 191 CA THR A 12 -2.179 -10.772 4.964 1.00 9.85 C ATOM 192 C THR A 12 -2.123 -11.201 3.496 1.00 11.66 C ATOM 193 O THR A 12 -2.771 -12.149 3.118 1.00 12.33 O ATOM 194 CB THR A 12 -0.950 -11.154 5.727 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.092 -12.526 6.095 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.903 -10.300 6.992 1.00 9.63 C ATOM 0 H THR A 12 -3.653 -12.105 5.599 1.00 9.63 H new ATOM 0 HA THR A 12 -2.145 -9.684 5.014 1.00 9.85 H new ATOM 0 HB THR A 12 -0.044 -11.005 5.140 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.301 -12.813 6.597 1.00 10.91 H new ATOM 0 HG21 THR A 12 -0.016 -10.556 7.571 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.866 -9.246 6.718 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.794 -10.488 7.591 1.00 9.63 H new ATOM 204 N ILE A 13 -1.438 -10.402 2.610 1.00 10.42 N ATOM 205 CA ILE A 13 -1.153 -10.748 1.256 1.00 11.84 C ATOM 206 C ILE A 13 0.241 -10.302 0.998 1.00 10.55 C ATOM 207 O ILE A 13 0.768 -9.453 1.711 1.00 11.92 O ATOM 208 CB ILE A 13 -2.061 -10.153 0.150 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.016 -8.629 0.134 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.431 -10.787 0.266 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.727 -8.022 -1.075 1.00 16.46 C ATOM 0 H ILE A 13 -1.078 -9.483 2.869 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.329 -11.821 1.184 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.692 -10.404 -0.844 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.474 -8.248 1.047 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.976 -8.302 0.139 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.086 -10.381 -0.505 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.345 -11.866 0.138 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.850 -10.571 1.249 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.660 -6.935 -1.029 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.254 -8.376 -1.991 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.775 -8.321 -1.069 1.00 16.46 H new ATOM 223 N THR A 14 0.851 -10.819 -0.044 1.00 9.39 N ATOM 224 CA THR A 14 2.203 -10.504 -0.446 1.00 9.63 C ATOM 225 C THR A 14 2.107 -9.860 -1.779 1.00 11.20 C ATOM 226 O THR A 14 1.356 -10.233 -2.638 1.00 11.63 O ATOM 227 CB THR A 14 3.177 -11.653 -0.550 1.00 10.38 C ATOM 228 OG1 THR A 14 2.674 -12.730 -1.305 1.00 16.30 O ATOM 229 CG2 THR A 14 3.523 -12.214 0.852 1.00 11.66 C ATOM 0 H THR A 14 0.401 -11.497 -0.659 1.00 9.39 H new ATOM 0 HA THR A 14 2.611 -9.877 0.347 1.00 9.63 H new ATOM 0 HB THR A 14 4.056 -11.240 -1.044 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.344 -13.445 -1.342 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.226 -13.041 0.750 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.973 -11.427 1.458 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.613 -12.569 1.336 1.00 11.66 H new ATOM 237 N LEU A 15 2.932 -8.779 -1.991 1.00 8.29 N ATOM 238 CA LEU A 15 2.989 -8.044 -3.238 1.00 9.03 C ATOM 239 C LEU A 15 4.433 -8.115 -3.783 1.00 8.59 C ATOM 240 O LEU A 15 5.341 -8.305 -2.998 1.00 7.79 O ATOM 241 CB LEU A 15 2.565 -6.498 -3.016 1.00 11.08 C ATOM 242 CG LEU A 15 1.137 -6.249 -2.552 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.896 -4.759 -2.288 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.036 -6.822 -3.492 1.00 15.27 C ATOM 0 H LEU A 15 3.566 -8.418 -1.278 1.00 8.29 H new ATOM 0 HA LEU A 15 2.291 -8.487 -3.949 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.244 -6.059 -2.285 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.718 -5.964 -3.954 1.00 11.08 H new ATOM 0 HG LEU A 15 1.044 -6.807 -1.620 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.132 -4.610 -1.958 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.580 -4.411 -1.514 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.068 -4.195 -3.204 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.948 -6.596 -3.080 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.129 -6.369 -4.479 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.155 -7.902 -3.576 1.00 15.27 H new ATOM 256 N GLU A 16 4.627 -7.971 -5.100 1.00 11.04 N ATOM 257 CA GLU A 16 5.972 -7.943 -5.723 1.00 11.50 C ATOM 258 C GLU A 16 6.166 -6.565 -6.273 1.00 10.13 C ATOM 259 O GLU A 16 5.420 -6.049 -7.113 1.00 9.83 O ATOM 260 CB GLU A 16 6.171 -8.876 -6.889 1.00 17.22 C ATOM 261 CG GLU A 16 7.530 -8.862 -7.571 1.00 23.33 C ATOM 262 CD GLU A 16 8.608 -9.436 -6.636 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.202 -10.216 -5.676 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.800 -9.071 -6.752 1.00 28.90 O ATOM 0 H GLU A 16 3.863 -7.870 -5.769 1.00 11.04 H new ATOM 0 HA GLU A 16 6.670 -8.249 -4.943 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.977 -9.892 -6.545 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.415 -8.644 -7.639 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.488 -9.447 -8.490 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.791 -7.842 -7.854 1.00 23.33 H new ATOM 271 N VAL A 17 7.194 -5.836 -5.792 1.00 8.99 N ATOM 272 CA VAL A 17 7.295 -4.398 -5.877 1.00 8.85 C ATOM 273 C VAL A 17 8.785 -4.180 -6.183 1.00 8.04 C ATOM 274 O VAL A 17 9.602 -5.123 -6.116 1.00 8.99 O ATOM 275 CB VAL A 17 6.815 -3.684 -4.635 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.298 -3.808 -4.464 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.543 -4.296 -3.406 1.00 10.54 C ATOM 0 H VAL A 17 7.992 -6.263 -5.322 1.00 8.99 H new ATOM 0 HA VAL A 17 6.644 -3.971 -6.640 1.00 8.85 H new ATOM 0 HB VAL A 17 7.044 -2.622 -4.725 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.990 -3.282 -3.560 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.797 -3.370 -5.327 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.026 -4.860 -4.382 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.210 -3.793 -2.498 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.311 -5.359 -3.338 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.619 -4.166 -3.519 1.00 10.54 H new ATOM 287 N GLU A 18 9.278 -2.969 -6.460 1.00 7.29 N ATOM 288 CA GLU A 18 10.664 -2.629 -6.702 1.00 7.08 C ATOM 289 C GLU A 18 11.001 -1.497 -5.801 1.00 6.45 C ATOM 290 O GLU A 18 10.132 -0.828 -5.240 1.00 5.28 O ATOM 291 CB GLU A 18 11.029 -2.127 -8.145 1.00 10.28 C ATOM 292 CG GLU A 18 10.956 -3.298 -9.220 1.00 12.65 C ATOM 293 CD GLU A 18 11.349 -2.852 -10.637 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.556 -2.600 -10.834 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.496 -2.687 -11.495 1.00 18.17 O ATOM 0 H GLU A 18 8.670 -2.153 -6.523 1.00 7.29 H new ATOM 0 HA GLU A 18 11.211 -3.558 -6.543 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.347 -1.327 -8.434 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.033 -1.703 -8.138 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.613 -4.109 -8.907 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.943 -3.699 -9.241 1.00 12.65 H new ATOM 302 N PRO A 19 12.208 -1.101 -5.638 1.00 7.24 N ATOM 303 CA PRO A 19 12.593 -0.031 -4.715 1.00 7.07 C ATOM 304 C PRO A 19 12.269 1.366 -5.333 1.00 6.65 C ATOM 305 O PRO A 19 12.246 2.329 -4.623 1.00 6.37 O ATOM 306 CB PRO A 19 14.104 -0.180 -4.486 1.00 7.61 C ATOM 307 CG PRO A 19 14.523 -1.038 -5.688 1.00 8.16 C ATOM 308 CD PRO A 19 13.362 -1.983 -5.829 1.00 7.49 C ATOM 0 HA PRO A 19 12.043 -0.103 -3.777 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.613 0.784 -4.475 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.327 -0.669 -3.538 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.669 -0.437 -6.585 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.458 -1.567 -5.503 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.347 -2.464 -6.807 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.393 -2.777 -5.083 1.00 7.49 H new ATOM 316 N SER A 20 12.001 1.452 -6.687 1.00 6.80 N ATOM 317 CA SER A 20 11.691 2.663 -7.472 1.00 6.28 C ATOM 318 C SER A 20 10.174 2.678 -7.732 1.00 8.45 C ATOM 319 O SER A 20 9.665 3.649 -8.290 1.00 7.26 O ATOM 320 CB SER A 20 12.358 2.551 -8.845 1.00 8.57 C ATOM 321 OG SER A 20 12.257 1.238 -9.301 1.00 11.13 O ATOM 0 H SER A 20 12.001 0.617 -7.273 1.00 6.80 H new ATOM 0 HA SER A 20 12.032 3.549 -6.936 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.880 3.231 -9.551 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.405 2.845 -8.778 1.00 8.57 H new ATOM 0 HG SER A 20 12.682 1.164 -10.181 1.00 11.13 H new ATOM 327 N ASP A 21 9.412 1.723 -7.232 1.00 7.50 N ATOM 328 CA ASP A 21 7.947 1.719 -7.406 1.00 7.70 C ATOM 329 C ASP A 21 7.273 2.779 -6.539 1.00 7.08 C ATOM 330 O ASP A 21 7.799 3.030 -5.457 1.00 8.11 O ATOM 331 CB ASP A 21 7.499 0.242 -7.144 1.00 11.00 C ATOM 332 CG ASP A 21 7.593 -0.644 -8.399 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.935 -0.153 -9.535 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.353 -1.851 -8.184 1.00 14.36 O ATOM 0 H ASP A 21 9.772 0.932 -6.698 1.00 7.50 H new ATOM 0 HA ASP A 21 7.635 2.009 -8.409 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.119 -0.186 -6.356 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.472 0.238 -6.779 1.00 11.00 H new ATOM 339 N THR A 22 6.156 3.350 -6.953 1.00 5.37 N ATOM 340 CA THR A 22 5.444 4.300 -6.180 1.00 6.01 C ATOM 341 C THR A 22 4.360 3.647 -5.360 1.00 8.01 C ATOM 342 O THR A 22 3.863 2.523 -5.647 1.00 8.11 O ATOM 343 CB THR A 22 4.837 5.479 -6.924 1.00 8.92 C ATOM 344 OG1 THR A 22 3.813 5.078 -7.834 1.00 10.22 O ATOM 345 CG2 THR A 22 5.965 6.190 -7.732 1.00 9.65 C ATOM 0 H THR A 22 5.726 3.149 -7.856 1.00 5.37 H new ATOM 0 HA THR A 22 6.230 4.719 -5.552 1.00 6.01 H new ATOM 0 HB THR A 22 4.388 6.144 -6.186 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.095 4.268 -8.308 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.546 7.039 -8.272 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.737 6.541 -7.047 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.402 5.488 -8.442 1.00 9.65 H new ATOM 353 N ILE A 23 3.820 4.388 -4.437 1.00 8.32 N ATOM 354 CA ILE A 23 2.697 4.058 -3.671 1.00 9.92 C ATOM 355 C ILE A 23 1.444 3.879 -4.544 1.00 10.01 C ATOM 356 O ILE A 23 0.575 3.065 -4.279 1.00 8.71 O ATOM 357 CB ILE A 23 2.510 4.936 -2.492 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.713 5.091 -1.605 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.256 4.512 -1.675 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.290 3.776 -1.036 1.00 12.30 C ATOM 0 H ILE A 23 4.197 5.305 -4.197 1.00 8.32 H new ATOM 0 HA ILE A 23 2.887 3.079 -3.231 1.00 9.92 H new ATOM 0 HB ILE A 23 2.353 5.930 -2.910 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.496 5.598 -2.169 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.448 5.742 -0.772 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.142 5.172 -0.815 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.370 4.581 -2.306 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.377 3.485 -1.330 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.154 3.999 -0.410 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.529 3.273 -0.439 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.594 3.127 -1.857 1.00 12.30 H new ATOM 372 N GLU A 24 1.358 4.623 -5.672 1.00 9.54 N ATOM 373 CA GLU A 24 0.329 4.491 -6.648 1.00 11.81 C ATOM 374 C GLU A 24 0.438 3.096 -7.346 1.00 11.14 C ATOM 375 O GLU A 24 -0.568 2.396 -7.531 1.00 10.62 O ATOM 376 CB GLU A 24 0.379 5.693 -7.647 1.00 19.24 C ATOM 377 CG GLU A 24 -0.692 5.809 -8.660 1.00 27.76 C ATOM 378 CD GLU A 24 -0.361 6.900 -9.604 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.349 6.649 -10.588 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.779 8.046 -9.394 1.00 36.51 O ATOM 0 H GLU A 24 2.040 5.345 -5.905 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.651 4.528 -6.172 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.383 6.612 -7.061 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.332 5.647 -8.175 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.801 4.868 -9.199 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.647 6.011 -8.174 1.00 27.76 H new ATOM 387 N ASN A 25 1.663 2.660 -7.669 1.00 9.43 N ATOM 388 CA ASN A 25 1.882 1.258 -8.109 1.00 10.96 C ATOM 389 C ASN A 25 1.407 0.156 -7.171 1.00 9.68 C ATOM 390 O ASN A 25 0.837 -0.841 -7.613 1.00 9.33 O ATOM 391 CB ASN A 25 3.349 0.846 -8.367 1.00 16.78 C ATOM 392 CG ASN A 25 4.023 1.630 -9.446 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.914 2.452 -9.182 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.432 1.439 -10.668 1.00 24.70 N ATOM 0 H ASN A 25 2.505 3.235 -7.639 1.00 9.43 H new ATOM 0 HA ASN A 25 1.284 1.315 -9.018 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.915 0.960 -7.442 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.377 -0.212 -8.630 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.720 2.004 -11.467 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.705 0.732 -10.778 1.00 24.70 H new ATOM 401 N VAL A 26 1.720 0.321 -5.904 1.00 6.52 N ATOM 402 CA VAL A 26 1.272 -0.530 -4.771 1.00 5.53 C ATOM 403 C VAL A 26 -0.224 -0.659 -4.725 1.00 4.42 C ATOM 404 O VAL A 26 -0.739 -1.752 -4.666 1.00 3.40 O ATOM 405 CB VAL A 26 1.912 -0.197 -3.415 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.336 -1.090 -2.301 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.436 -0.455 -3.501 1.00 8.12 C ATOM 0 H VAL A 26 2.323 1.085 -5.598 1.00 6.52 H new ATOM 0 HA VAL A 26 1.664 -1.524 -4.984 1.00 5.53 H new ATOM 0 HB VAL A 26 1.702 0.847 -3.182 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.805 -0.835 -1.351 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.260 -0.932 -2.228 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.534 -2.136 -2.534 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.899 -0.221 -2.542 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.615 -1.502 -3.744 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.869 0.177 -4.277 1.00 8.12 H new ATOM 417 N LYS A 27 -0.957 0.427 -4.901 1.00 2.64 N ATOM 418 CA LYS A 27 -2.402 0.415 -4.910 1.00 4.14 C ATOM 419 C LYS A 27 -2.889 -0.468 -6.073 1.00 5.58 C ATOM 420 O LYS A 27 -3.912 -1.163 -5.952 1.00 4.11 O ATOM 421 CB LYS A 27 -3.153 1.792 -4.995 1.00 3.97 C ATOM 422 CG LYS A 27 -2.861 2.777 -3.862 1.00 7.45 C ATOM 423 CD LYS A 27 -3.549 4.188 -3.989 1.00 9.02 C ATOM 424 CE LYS A 27 -3.337 4.932 -2.646 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.832 6.318 -2.669 1.00 15.47 N ATOM 0 H LYS A 27 -0.555 1.354 -5.043 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.655 0.032 -3.921 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.895 2.268 -5.941 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.226 1.599 -5.017 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.175 2.324 -2.922 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.783 2.923 -3.801 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.115 4.754 -4.813 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.612 4.078 -4.203 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.843 4.385 -1.851 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.274 4.936 -2.404 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.931 6.667 -1.694 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.158 6.919 -3.185 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.757 6.348 -3.144 1.00 15.47 H new ATOM 439 N ALA A 28 -2.243 -0.429 -7.265 1.00 6.61 N ATOM 440 CA ALA A 28 -2.685 -1.148 -8.449 1.00 7.74 C ATOM 441 C ALA A 28 -2.405 -2.631 -8.286 1.00 9.17 C ATOM 442 O ALA A 28 -3.218 -3.466 -8.683 1.00 11.45 O ATOM 443 CB ALA A 28 -1.999 -0.633 -9.705 1.00 7.68 C ATOM 0 H ALA A 28 -1.393 0.114 -7.415 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.757 -0.984 -8.558 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.354 -1.194 -10.570 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.230 0.424 -9.838 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.921 -0.759 -9.608 1.00 7.68 H new ATOM 449 N LYS A 29 -1.277 -2.976 -7.593 1.00 8.96 N ATOM 450 CA LYS A 29 -0.937 -4.288 -7.183 1.00 7.90 C ATOM 451 C LYS A 29 -2.076 -4.798 -6.303 1.00 6.92 C ATOM 452 O LYS A 29 -2.471 -5.955 -6.321 1.00 6.87 O ATOM 453 CB LYS A 29 0.485 -4.360 -6.642 1.00 10.28 C ATOM 454 CG LYS A 29 1.526 -3.963 -7.795 1.00 14.94 C ATOM 455 CD LYS A 29 2.912 -3.760 -7.181 1.00 19.69 C ATOM 456 CE LYS A 29 4.000 -3.448 -8.199 1.00 22.63 C ATOM 457 NZ LYS A 29 4.177 -4.556 -9.080 1.00 24.98 N ATOM 0 H LYS A 29 -0.580 -2.285 -7.315 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.869 -4.992 -8.012 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.595 -3.686 -5.792 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.696 -5.366 -6.280 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.563 -4.746 -8.552 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.201 -3.051 -8.295 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.862 -2.947 -6.457 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.190 -4.659 -6.631 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.731 -2.559 -8.769 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.936 -3.227 -7.687 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.956 -4.355 -9.739 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.403 -5.407 -8.527 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.301 -4.715 -9.618 1.00 24.98 H new ATOM 471 N ILE A 30 -2.761 -3.950 -5.473 1.00 4.57 N ATOM 472 CA ILE A 30 -3.878 -4.409 -4.584 1.00 5.58 C ATOM 473 C ILE A 30 -5.223 -4.562 -5.215 1.00 7.26 C ATOM 474 O ILE A 30 -5.995 -5.418 -4.839 1.00 9.46 O ATOM 475 CB ILE A 30 -3.995 -3.534 -3.295 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.688 -3.817 -2.536 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.206 -3.861 -2.450 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.304 -2.721 -1.558 1.00 2.00 C ATOM 0 H ILE A 30 -2.561 -2.952 -5.402 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.572 -5.424 -4.331 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.131 -2.482 -3.544 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.789 -4.757 -1.994 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.881 -3.949 -3.256 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.222 -3.215 -1.572 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.112 -3.701 -3.035 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.158 -4.903 -2.133 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.372 -2.988 -1.059 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.171 -1.783 -2.097 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.093 -2.604 -0.815 1.00 2.00 H new ATOM 490 N GLN A 31 -5.563 -3.798 -6.289 1.00 7.06 N ATOM 491 CA GLN A 31 -6.589 -3.977 -7.200 1.00 8.67 C ATOM 492 C GLN A 31 -6.442 -5.296 -7.939 1.00 10.90 C ATOM 493 O GLN A 31 -7.434 -6.021 -8.013 1.00 9.63 O ATOM 494 CB GLN A 31 -6.782 -2.681 -8.147 1.00 9.12 C ATOM 495 CG GLN A 31 -8.256 -2.891 -8.884 1.00 10.76 C ATOM 496 CD GLN A 31 -8.545 -1.699 -9.757 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.601 -1.127 -10.343 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.782 -1.198 -9.893 1.00 14.76 N ATOM 0 H GLN A 31 -5.025 -2.960 -6.510 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.531 -4.059 -6.658 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.762 -1.761 -7.563 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.981 -2.609 -8.883 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.251 -3.802 -9.482 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.038 -3.006 -8.134 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.569 -1.647 -9.424 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.936 -0.368 -10.465 1.00 14.76 H new ATOM 507 N ASP A 32 -5.213 -5.687 -8.335 1.00 10.93 N ATOM 508 CA ASP A 32 -4.993 -6.925 -9.012 1.00 14.01 C ATOM 509 C ASP A 32 -5.408 -8.107 -8.130 1.00 14.04 C ATOM 510 O ASP A 32 -6.185 -8.985 -8.500 1.00 13.39 O ATOM 511 CB ASP A 32 -3.497 -7.033 -9.511 1.00 18.01 C ATOM 512 CG ASP A 32 -3.168 -8.002 -10.588 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.845 -8.013 -11.649 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.095 -8.603 -10.522 1.00 26.29 O ATOM 0 H ASP A 32 -4.367 -5.137 -8.183 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.624 -6.958 -9.900 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.191 -6.044 -9.853 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.878 -7.277 -8.647 1.00 18.01 H new ATOM 519 N LYS A 33 -4.896 -8.161 -6.905 1.00 14.22 N ATOM 520 CA LYS A 33 -5.129 -9.283 -5.988 1.00 14.00 C ATOM 521 C LYS A 33 -6.415 -9.264 -5.233 1.00 12.37 C ATOM 522 O LYS A 33 -7.059 -10.292 -5.141 1.00 12.17 O ATOM 523 CB LYS A 33 -4.004 -9.437 -4.952 1.00 18.62 C ATOM 524 CG LYS A 33 -2.651 -9.511 -5.628 1.00 24.00 C ATOM 525 CD LYS A 33 -1.509 -10.187 -4.786 1.00 27.61 C ATOM 526 CE LYS A 33 -0.327 -10.674 -5.653 1.00 27.64 C ATOM 527 NZ LYS A 33 0.681 -11.472 -4.830 1.00 30.06 N ATOM 0 H LYS A 33 -4.305 -7.428 -6.514 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.164 -10.125 -6.679 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.024 -8.595 -4.261 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.169 -10.338 -4.361 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.761 -10.059 -6.564 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.338 -8.499 -5.886 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.141 -9.476 -4.046 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.922 -11.033 -4.237 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.703 -11.292 -6.468 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.170 -9.817 -6.107 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.544 -11.623 -5.390 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.917 -10.945 -3.965 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.269 -12.392 -4.574 1.00 30.06 H new ATOM 541 N GLU A 34 -6.916 -8.106 -4.694 1.00 10.11 N ATOM 542 CA GLU A 34 -8.014 -8.062 -3.792 1.00 10.07 C ATOM 543 C GLU A 34 -9.226 -7.309 -4.367 1.00 9.32 C ATOM 544 O GLU A 34 -10.298 -7.281 -3.712 1.00 11.61 O ATOM 545 CB GLU A 34 -7.494 -7.462 -2.477 1.00 14.77 C ATOM 546 CG GLU A 34 -6.529 -8.331 -1.615 1.00 18.75 C ATOM 547 CD GLU A 34 -7.284 -9.564 -1.161 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.183 -9.409 -0.322 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.947 -10.686 -1.652 1.00 21.95 O ATOM 0 H GLU A 34 -6.530 -7.186 -4.906 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.396 -9.067 -3.612 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.984 -6.528 -2.713 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.356 -7.207 -1.861 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.651 -8.615 -2.196 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.173 -7.765 -0.755 1.00 18.75 H new ATOM 556 N GLY A 35 -9.126 -6.698 -5.644 1.00 7.22 N ATOM 557 CA GLY A 35 -10.265 -6.159 -6.307 1.00 6.29 C ATOM 558 C GLY A 35 -10.819 -4.941 -5.628 1.00 6.93 C ATOM 559 O GLY A 35 -11.944 -4.536 -5.942 1.00 7.41 O ATOM 0 H GLY A 35 -8.253 -6.604 -6.163 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.995 -5.905 -7.332 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.041 -6.922 -6.361 1.00 6.29 H new ATOM 563 N ILE A 36 -10.051 -4.239 -4.801 1.00 5.86 N ATOM 564 CA ILE A 36 -10.402 -2.891 -4.306 1.00 6.07 C ATOM 565 C ILE A 36 -9.840 -1.793 -5.237 1.00 6.36 C ATOM 566 O ILE A 36 -8.626 -1.733 -5.502 1.00 6.18 O ATOM 567 CB ILE A 36 -9.656 -2.740 -2.948 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.909 -3.947 -2.055 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.029 -1.398 -2.231 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.298 -3.744 -0.658 1.00 9.49 C ATOM 0 H ILE A 36 -9.158 -4.583 -4.446 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.485 -2.786 -4.241 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.587 -2.700 -3.156 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.982 -4.117 -1.964 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.483 -4.839 -2.515 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.489 -1.328 -1.287 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.756 -0.557 -2.868 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.102 -1.374 -2.038 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.495 -4.622 -0.043 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.222 -3.599 -0.749 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.744 -2.866 -0.190 1.00 9.49 H new ATOM 582 N PRO A 37 -10.664 -0.915 -5.805 1.00 8.65 N ATOM 583 CA PRO A 37 -10.252 0.296 -6.471 1.00 9.18 C ATOM 584 C PRO A 37 -9.127 1.090 -5.685 1.00 9.85 C ATOM 585 O PRO A 37 -9.239 1.163 -4.448 1.00 8.51 O ATOM 586 CB PRO A 37 -11.493 1.190 -6.443 1.00 11.42 C ATOM 587 CG PRO A 37 -12.553 0.051 -6.573 1.00 9.27 C ATOM 588 CD PRO A 37 -12.082 -0.988 -5.627 1.00 8.33 C ATOM 0 HA PRO A 37 -9.860 0.048 -7.457 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.589 1.763 -5.520 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.527 1.904 -7.266 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.551 0.404 -6.314 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.605 -0.331 -7.592 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.378 -0.772 -4.600 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.476 -1.974 -5.872 1.00 8.33 H new ATOM 596 N PRO A 38 -8.153 1.733 -6.351 1.00 8.71 N ATOM 597 CA PRO A 38 -7.196 2.592 -5.674 1.00 9.08 C ATOM 598 C PRO A 38 -7.842 3.748 -4.902 1.00 9.28 C ATOM 599 O PRO A 38 -7.324 4.211 -3.922 1.00 6.50 O ATOM 600 CB PRO A 38 -6.269 2.989 -6.826 1.00 10.31 C ATOM 601 CG PRO A 38 -6.229 1.736 -7.735 1.00 10.81 C ATOM 602 CD PRO A 38 -7.616 1.199 -7.580 1.00 12.00 C ATOM 0 HA PRO A 38 -6.655 2.110 -4.859 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.651 3.858 -7.363 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.274 3.250 -6.464 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.002 1.990 -8.771 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.475 1.019 -7.410 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.237 1.489 -8.428 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.604 0.109 -7.552 1.00 12.00 H new ATOM 610 N ASP A 39 -8.999 4.325 -5.393 1.00 11.20 N ATOM 611 CA ASP A 39 -9.780 5.297 -4.694 1.00 14.96 C ATOM 612 C ASP A 39 -10.320 4.770 -3.364 1.00 13.99 C ATOM 613 O ASP A 39 -10.664 5.587 -2.489 1.00 13.75 O ATOM 614 CB ASP A 39 -10.911 5.906 -5.545 1.00 24.16 C ATOM 615 CG ASP A 39 -10.352 6.701 -6.650 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.851 7.821 -6.337 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.387 6.328 -7.845 1.00 34.22 O ATOM 0 H ASP A 39 -9.382 4.090 -6.309 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.084 6.107 -4.473 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.543 5.112 -5.943 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.546 6.535 -4.921 1.00 24.16 H new ATOM 622 N GLN A 40 -10.540 3.443 -3.226 1.00 11.60 N ATOM 623 CA GLN A 40 -11.028 2.895 -1.984 1.00 10.76 C ATOM 624 C GLN A 40 -9.945 2.341 -1.061 1.00 8.01 C ATOM 625 O GLN A 40 -10.189 1.598 -0.147 1.00 8.96 O ATOM 626 CB GLN A 40 -12.043 1.760 -2.155 1.00 11.14 C ATOM 627 CG GLN A 40 -13.395 2.321 -2.436 1.00 14.85 C ATOM 628 CD GLN A 40 -14.256 1.274 -3.204 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.655 1.516 -4.365 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.479 0.124 -2.507 1.00 18.16 N ATOM 0 H GLN A 40 -10.383 2.755 -3.963 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.495 3.773 -1.537 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.735 1.106 -2.971 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.074 1.150 -1.252 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.886 2.593 -1.502 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.304 3.233 -3.026 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.111 0.021 -1.561 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.014 -0.634 -2.931 1.00 18.16 H new ATOM 639 N GLN A 41 -8.662 2.674 -1.266 1.00 6.52 N ATOM 640 CA GLN A 41 -7.526 2.282 -0.413 1.00 3.87 C ATOM 641 C GLN A 41 -6.789 3.460 0.232 1.00 4.79 C ATOM 642 O GLN A 41 -6.375 4.408 -0.487 1.00 6.34 O ATOM 643 CB GLN A 41 -6.479 1.588 -1.311 1.00 4.20 C ATOM 644 CG GLN A 41 -6.908 0.345 -2.190 1.00 3.20 C ATOM 645 CD GLN A 41 -5.748 -0.072 -3.013 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.560 0.093 -2.671 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.015 -0.636 -4.221 1.00 7.13 N ATOM 0 H GLN A 41 -8.374 3.246 -2.060 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.941 1.656 0.377 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.077 2.343 -1.987 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.659 1.266 -0.668 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.234 -0.476 -1.551 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.752 0.606 -2.829 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.981 -0.778 -4.515 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.249 -0.917 -4.833 1.00 7.13 H new ATOM 656 N ARG A 42 -6.479 3.404 1.553 1.00 5.73 N ATOM 657 CA ARG A 42 -5.440 4.186 2.118 1.00 6.97 C ATOM 658 C ARG A 42 -4.407 3.240 2.680 1.00 7.15 C ATOM 659 O ARG A 42 -4.654 2.268 3.422 1.00 7.33 O ATOM 660 CB ARG A 42 -5.885 5.119 3.232 1.00 13.23 C ATOM 661 CG ARG A 42 -6.631 6.386 2.804 1.00 21.27 C ATOM 662 CD ARG A 42 -6.427 7.568 3.749 1.00 26.14 C ATOM 663 NE ARG A 42 -7.039 8.785 3.104 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.271 9.152 3.435 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.117 8.348 4.053 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.722 10.402 3.156 1.00 36.39 N ATOM 0 H ARG A 42 -6.963 2.806 2.223 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.055 4.822 1.321 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.527 4.558 3.911 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.004 5.417 3.800 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.302 6.670 1.805 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.696 6.165 2.738 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.895 7.371 4.714 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.365 7.728 3.936 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.510 9.323 2.418 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.833 7.399 4.297 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.054 8.676 4.287 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.112 11.071 2.687 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.671 10.672 3.416 1.00 36.39 H new ATOM 680 N LEU A 43 -3.183 3.478 2.190 1.00 4.65 N ATOM 681 CA LEU A 43 -1.967 2.728 2.681 1.00 3.51 C ATOM 682 C LEU A 43 -1.233 3.437 3.795 1.00 5.56 C ATOM 683 O LEU A 43 -0.979 4.644 3.828 1.00 4.19 O ATOM 684 CB LEU A 43 -0.991 2.271 1.563 1.00 3.74 C ATOM 685 CG LEU A 43 -1.711 1.600 0.296 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.680 0.975 -0.643 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.791 0.496 0.711 1.00 6.41 C ATOM 0 H LEU A 43 -2.986 4.168 1.465 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.388 1.814 3.100 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.414 3.132 1.225 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.282 1.558 1.984 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.240 2.403 -0.217 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.189 0.526 -1.495 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.006 1.746 -0.995 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.120 0.207 -0.109 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.246 0.076 -0.186 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.301 -0.298 1.275 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.563 0.956 1.328 1.00 6.41 H new ATOM 699 N ILE A 44 -0.998 2.672 4.869 1.00 4.58 N ATOM 700 CA ILE A 44 -0.327 3.161 6.054 1.00 5.55 C ATOM 701 C ILE A 44 0.986 2.322 6.327 1.00 5.46 C ATOM 702 O ILE A 44 0.966 1.102 6.229 1.00 6.04 O ATOM 703 CB ILE A 44 -1.263 3.143 7.291 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.176 4.423 7.259 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.378 3.185 8.585 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.217 4.607 8.323 1.00 13.90 C ATOM 0 H ILE A 44 -1.275 1.692 4.929 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.047 4.199 5.876 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.881 2.245 7.283 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.521 5.294 7.287 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.686 4.438 6.296 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.020 3.173 9.466 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.280 2.316 8.604 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.222 4.095 8.586 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.754 5.539 8.149 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.919 3.773 8.294 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.736 4.642 9.300 1.00 13.90 H new ATOM 718 N PHE A 45 2.071 2.974 6.648 1.00 6.75 N ATOM 719 CA PHE A 45 3.366 2.294 6.864 1.00 4.70 C ATOM 720 C PHE A 45 4.011 3.102 7.951 1.00 6.34 C ATOM 721 O PHE A 45 4.326 4.328 7.836 1.00 5.45 O ATOM 722 CB PHE A 45 4.266 2.222 5.605 1.00 5.51 C ATOM 723 CG PHE A 45 5.663 1.643 5.781 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.803 0.251 6.036 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.795 2.474 5.735 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.113 -0.268 6.201 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.089 1.887 5.798 1.00 6.64 C ATOM 728 CZ PHE A 45 8.234 0.571 6.123 1.00 6.84 C ATOM 0 H PHE A 45 2.106 3.986 6.772 1.00 6.75 H new ATOM 0 HA PHE A 45 3.217 1.245 7.122 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.747 1.629 4.852 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.366 3.230 5.203 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.938 -0.392 6.102 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.684 3.545 5.653 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.249 -1.323 6.389 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.962 2.487 5.587 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.218 0.172 6.322 1.00 6.84 H new ATOM 738 N ALA A 46 4.232 2.396 9.127 1.00 6.53 N ATOM 739 CA ALA A 46 4.889 2.926 10.319 1.00 7.15 C ATOM 740 C ALA A 46 4.231 4.158 10.901 1.00 9.00 C ATOM 741 O ALA A 46 4.770 5.203 11.258 1.00 11.15 O ATOM 742 CB ALA A 46 6.374 3.092 10.092 1.00 8.99 C ATOM 0 H ALA A 46 3.939 1.425 9.239 1.00 6.53 H new ATOM 0 HA ALA A 46 4.758 2.175 11.098 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.838 3.488 10.995 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.816 2.125 9.851 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.541 3.783 9.266 1.00 8.99 H new ATOM 748 N GLY A 47 2.924 4.016 11.211 1.00 9.35 N ATOM 749 CA GLY A 47 2.039 4.973 11.916 1.00 11.68 C ATOM 750 C GLY A 47 1.605 6.156 11.049 1.00 11.14 C ATOM 751 O GLY A 47 0.907 7.082 11.534 1.00 13.93 O ATOM 0 H GLY A 47 2.421 3.166 10.956 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.152 4.445 12.266 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.555 5.350 12.799 1.00 11.68 H new ATOM 755 N LYS A 48 1.998 6.285 9.784 1.00 10.47 N ATOM 756 CA LYS A 48 1.663 7.465 9.015 1.00 8.82 C ATOM 757 C LYS A 48 1.146 7.005 7.643 1.00 7.68 C ATOM 758 O LYS A 48 1.503 5.982 7.029 1.00 6.47 O ATOM 759 CB LYS A 48 2.942 8.350 8.747 1.00 9.74 C ATOM 760 CG LYS A 48 3.668 8.588 10.078 1.00 14.14 C ATOM 761 CD LYS A 48 4.636 9.793 10.077 1.00 16.32 C ATOM 762 CE LYS A 48 5.911 9.346 9.373 1.00 20.04 C ATOM 763 NZ LYS A 48 6.901 10.443 9.378 1.00 23.92 N ATOM 0 H LYS A 48 2.545 5.588 9.279 1.00 10.47 H new ATOM 0 HA LYS A 48 0.925 8.044 9.571 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.605 7.851 8.040 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.655 9.301 8.298 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.924 8.737 10.861 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.228 7.689 10.337 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.190 10.644 9.562 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.852 10.114 11.096 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.324 8.470 9.873 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.686 9.052 8.348 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.768 10.130 8.896 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.507 11.268 8.882 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.125 10.704 10.359 1.00 23.92 H new ATOM 777 N GLN A 49 0.279 7.888 7.045 1.00 8.89 N ATOM 778 CA GLN A 49 -0.395 7.735 5.798 1.00 7.18 C ATOM 779 C GLN A 49 0.529 7.976 4.621 1.00 8.23 C ATOM 780 O GLN A 49 1.354 8.892 4.679 1.00 9.70 O ATOM 781 CB GLN A 49 -1.743 8.387 5.689 1.00 11.67 C ATOM 782 CG GLN A 49 -2.659 8.355 6.979 1.00 15.82 C ATOM 783 CD GLN A 49 -4.008 8.886 6.706 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.946 8.105 6.817 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.200 10.152 6.371 1.00 20.67 N ATOM 0 H GLN A 49 0.046 8.776 7.490 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.672 6.682 5.760 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.594 9.429 5.404 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.287 7.908 4.875 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.738 7.331 7.343 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.192 8.940 7.771 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.403 10.783 6.285 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.145 10.496 6.199 1.00 20.67 H new ATOM 794 N LEU A 50 0.462 7.264 3.485 1.00 6.51 N ATOM 795 CA LEU A 50 1.424 7.347 2.433 1.00 7.41 C ATOM 796 C LEU A 50 0.820 8.171 1.249 1.00 8.27 C ATOM 797 O LEU A 50 -0.363 8.198 1.003 1.00 8.34 O ATOM 798 CB LEU A 50 1.864 5.963 1.959 1.00 7.13 C ATOM 799 CG LEU A 50 2.399 5.006 3.020 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.921 3.746 2.394 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.562 5.590 3.857 1.00 9.11 C ATOM 0 H LEU A 50 -0.292 6.605 3.291 1.00 6.51 H new ATOM 0 HA LEU A 50 2.313 7.850 2.814 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.014 5.486 1.470 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.636 6.094 1.201 1.00 7.13 H new ATOM 0 HG LEU A 50 1.546 4.818 3.671 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.296 3.081 3.172 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.117 3.250 1.850 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.729 3.990 1.705 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.889 4.852 4.590 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.394 5.841 3.199 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.224 6.489 4.373 1.00 9.11 H new ATOM 813 N GLU A 51 1.709 8.793 0.452 1.00 9.43 N ATOM 814 CA GLU A 51 1.474 9.670 -0.689 1.00 11.90 C ATOM 815 C GLU A 51 1.896 8.901 -1.992 1.00 11.49 C ATOM 816 O GLU A 51 2.795 8.082 -2.092 1.00 9.88 O ATOM 817 CB GLU A 51 2.304 10.942 -0.554 1.00 16.56 C ATOM 818 CG GLU A 51 1.905 11.845 0.708 1.00 26.06 C ATOM 819 CD GLU A 51 2.597 13.159 0.721 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.769 13.218 1.126 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.928 14.195 0.460 1.00 33.44 O ATOM 0 H GLU A 51 2.709 8.675 0.616 1.00 9.43 H new ATOM 0 HA GLU A 51 0.421 9.948 -0.734 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.357 10.671 -0.476 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.194 11.535 -1.462 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.827 12.008 0.706 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.144 11.305 1.624 1.00 26.06 H new ATOM 828 N ASP A 52 1.045 9.169 -2.941 1.00 12.71 N ATOM 829 CA ASP A 52 0.978 8.360 -4.156 1.00 16.56 C ATOM 830 C ASP A 52 2.228 8.369 -5.091 1.00 15.83 C ATOM 831 O ASP A 52 2.591 7.357 -5.667 1.00 17.21 O ATOM 832 CB ASP A 52 -0.165 8.944 -5.065 1.00 21.05 C ATOM 833 CG ASP A 52 -1.461 8.987 -4.344 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.814 7.898 -3.836 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.221 10.005 -4.206 1.00 25.82 O ATOM 0 H ASP A 52 0.380 9.941 -2.910 1.00 12.71 H new ATOM 0 HA ASP A 52 0.847 7.345 -3.779 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.105 9.948 -5.391 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.266 8.334 -5.962 1.00 21.05 H new ATOM 840 N GLY A 53 2.898 9.537 -5.348 1.00 15.00 N ATOM 841 CA GLY A 53 4.045 9.615 -6.260 1.00 11.77 C ATOM 842 C GLY A 53 5.360 9.300 -5.637 1.00 11.10 C ATOM 843 O GLY A 53 6.409 9.226 -6.229 1.00 11.25 O ATOM 0 H GLY A 53 2.647 10.431 -4.925 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.878 8.929 -7.090 1.00 11.77 H new ATOM 0 HA3 GLY A 53 4.089 10.620 -6.681 1.00 11.77 H new ATOM 847 N ARG A 54 5.290 9.166 -4.261 1.00 8.53 N ATOM 848 CA ARG A 54 6.381 8.688 -3.477 1.00 9.05 C ATOM 849 C ARG A 54 6.809 7.238 -3.727 1.00 8.96 C ATOM 850 O ARG A 54 5.927 6.387 -3.792 1.00 11.60 O ATOM 851 CB ARG A 54 6.092 8.710 -1.981 1.00 7.97 C ATOM 852 CG ARG A 54 5.611 10.070 -1.484 1.00 9.62 C ATOM 853 CD ARG A 54 6.680 11.168 -1.453 1.00 12.20 C ATOM 854 NE ARG A 54 6.021 12.351 -0.712 1.00 18.23 N ATOM 855 CZ ARG A 54 6.608 13.579 -0.725 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.719 13.861 -1.409 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.957 14.495 -0.020 1.00 23.38 N ATOM 0 H ARG A 54 4.460 9.398 -3.716 1.00 8.53 H new ATOM 0 HA ARG A 54 7.164 9.379 -3.789 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.337 7.958 -1.752 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.995 8.430 -1.438 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.790 10.402 -2.120 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.207 9.950 -0.479 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.578 10.830 -0.935 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.982 11.453 -2.461 1.00 12.20 H new ATOM 0 HE ARG A 54 5.143 12.212 -0.211 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.176 13.135 -1.962 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.111 14.802 -1.379 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.097 14.246 0.469 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.316 15.448 0.033 1.00 23.38 H new ATOM 871 N THR A 55 8.111 7.040 -3.776 1.00 9.05 N ATOM 872 CA THR A 55 8.713 5.762 -4.039 1.00 9.03 C ATOM 873 C THR A 55 8.917 4.950 -2.825 1.00 8.15 C ATOM 874 O THR A 55 8.854 5.490 -1.699 1.00 5.91 O ATOM 875 CB THR A 55 9.914 5.698 -4.977 1.00 11.15 C ATOM 876 OG1 THR A 55 11.151 5.994 -4.298 1.00 11.95 O ATOM 877 CG2 THR A 55 9.767 6.645 -6.205 1.00 11.71 C ATOM 0 H THR A 55 8.791 7.786 -3.629 1.00 9.05 H new ATOM 0 HA THR A 55 7.930 5.304 -4.643 1.00 9.03 H new ATOM 0 HB THR A 55 9.943 4.669 -5.335 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.218 6.960 -4.147 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.650 6.559 -6.839 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.882 6.365 -6.776 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.667 7.674 -5.861 1.00 11.71 H new ATOM 885 N LEU A 56 9.104 3.631 -2.890 1.00 6.91 N ATOM 886 CA LEU A 56 9.410 2.773 -1.795 1.00 8.29 C ATOM 887 C LEU A 56 10.727 3.161 -1.071 1.00 8.05 C ATOM 888 O LEU A 56 10.720 3.169 0.161 1.00 10.17 O ATOM 889 CB LEU A 56 9.441 1.295 -2.256 1.00 6.60 C ATOM 890 CG LEU A 56 8.084 0.515 -1.998 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.998 0.963 -2.968 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.189 -0.993 -2.156 1.00 8.64 C ATOM 0 H LEU A 56 9.037 3.124 -3.772 1.00 6.91 H new ATOM 0 HA LEU A 56 8.612 2.898 -1.063 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.672 1.261 -3.321 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.250 0.779 -1.738 1.00 6.60 H new ATOM 0 HG LEU A 56 7.841 0.752 -0.962 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.080 0.411 -2.767 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.815 2.030 -2.842 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.321 0.769 -3.991 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.218 -1.448 -1.962 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.505 -1.231 -3.172 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.920 -1.383 -1.448 1.00 8.64 H new ATOM 904 N SER A 57 11.785 3.570 -1.794 1.00 8.92 N ATOM 905 CA SER A 57 13.052 4.056 -1.290 1.00 9.00 C ATOM 906 C SER A 57 12.874 5.329 -0.508 1.00 9.44 C ATOM 907 O SER A 57 13.423 5.414 0.604 1.00 10.91 O ATOM 908 CB SER A 57 14.065 4.340 -2.406 1.00 10.32 C ATOM 909 OG SER A 57 14.346 3.152 -3.181 1.00 13.59 O ATOM 0 H SER A 57 11.761 3.563 -2.814 1.00 8.92 H new ATOM 0 HA SER A 57 13.434 3.259 -0.652 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.677 5.120 -3.061 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.990 4.720 -1.972 1.00 10.32 H new ATOM 0 HG SER A 57 13.623 3.004 -3.826 1.00 13.59 H new ATOM 915 N ASP A 58 12.138 6.288 -1.047 1.00 9.11 N ATOM 916 CA ASP A 58 11.895 7.654 -0.540 1.00 7.91 C ATOM 917 C ASP A 58 11.193 7.621 0.807 1.00 9.12 C ATOM 918 O ASP A 58 11.421 8.515 1.645 1.00 8.61 O ATOM 919 CB ASP A 58 11.051 8.408 -1.596 1.00 8.41 C ATOM 920 CG ASP A 58 11.906 8.882 -2.754 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.893 9.611 -2.544 1.00 10.05 O ATOM 922 OD2 ASP A 58 11.504 8.539 -3.854 1.00 11.70 O ATOM 0 H ASP A 58 11.647 6.129 -1.927 1.00 9.11 H new ATOM 0 HA ASP A 58 12.842 8.170 -0.384 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.263 7.754 -1.968 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.562 9.263 -1.130 1.00 8.41 H new ATOM 927 N TYR A 59 10.465 6.519 1.025 1.00 7.97 N ATOM 928 CA TYR A 59 9.600 6.297 2.198 1.00 8.45 C ATOM 929 C TYR A 59 10.209 5.286 3.159 1.00 10.98 C ATOM 930 O TYR A 59 9.575 4.952 4.169 1.00 12.95 O ATOM 931 CB TYR A 59 8.287 5.781 1.669 1.00 7.94 C ATOM 932 CG TYR A 59 7.150 6.681 1.906 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.981 7.515 3.024 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.138 6.759 0.838 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.904 8.438 3.083 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.059 7.645 0.943 1.00 6.52 C ATOM 937 CZ TYR A 59 5.010 8.505 2.051 1.00 6.76 C ATOM 938 OH TYR A 59 4.046 9.518 2.003 1.00 7.63 O ATOM 0 H TYR A 59 10.459 5.733 0.374 1.00 7.97 H new ATOM 0 HA TYR A 59 9.475 7.225 2.756 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.382 5.608 0.597 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.075 4.816 2.130 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.678 7.453 3.847 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.229 6.127 -0.033 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.791 9.085 3.940 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.284 7.666 0.191 1.00 6.52 H new ATOM 0 HH TYR A 59 4.407 10.290 1.520 1.00 7.63 H new ATOM 948 N ASN A 60 11.453 4.811 2.925 1.00 12.38 N ATOM 949 CA ASN A 60 12.151 3.819 3.765 1.00 13.94 C ATOM 950 C ASN A 60 11.415 2.432 3.852 1.00 14.16 C ATOM 951 O ASN A 60 11.362 1.818 4.893 1.00 14.26 O ATOM 952 CB ASN A 60 12.544 4.431 5.110 1.00 19.23 C ATOM 953 CG ASN A 60 13.299 5.661 4.887 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.962 6.798 5.272 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.461 5.455 4.222 1.00 24.09 N ATOM 0 H ASN A 60 12.010 5.116 2.127 1.00 12.38 H new ATOM 0 HA ASN A 60 13.085 3.559 3.266 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.652 4.642 5.699 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.144 3.723 5.682 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.082 6.240 4.026 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.715 4.515 3.917 1.00 24.09 H new ATOM 962 N ILE A 61 10.994 1.923 2.712 1.00 11.08 N ATOM 963 CA ILE A 61 10.295 0.661 2.641 1.00 11.78 C ATOM 964 C ILE A 61 11.312 -0.288 2.002 1.00 13.74 C ATOM 965 O ILE A 61 11.534 -0.195 0.786 1.00 14.60 O ATOM 966 CB ILE A 61 8.974 0.739 1.772 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.094 1.967 2.157 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.186 -0.614 1.953 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.824 2.200 1.296 1.00 11.42 C ATOM 0 H ILE A 61 11.128 2.376 1.808 1.00 11.08 H new ATOM 0 HA ILE A 61 9.958 0.336 3.625 1.00 11.78 H new ATOM 0 HB ILE A 61 9.239 0.877 0.724 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.787 1.855 3.197 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.713 2.862 2.102 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.270 -0.584 1.362 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.807 -1.444 1.617 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.935 -0.751 3.005 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.295 3.081 1.659 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.112 2.353 0.256 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.171 1.330 1.367 1.00 11.42 H new ATOM 981 N GLN A 62 11.928 -1.214 2.767 1.00 13.97 N ATOM 982 CA GLN A 62 12.682 -2.284 2.274 1.00 15.52 C ATOM 983 C GLN A 62 11.932 -3.546 1.997 1.00 13.94 C ATOM 984 O GLN A 62 10.745 -3.700 2.387 1.00 12.15 O ATOM 985 CB GLN A 62 13.772 -2.555 3.278 1.00 19.53 C ATOM 986 CG GLN A 62 14.798 -1.506 3.418 1.00 26.38 C ATOM 987 CD GLN A 62 15.808 -1.875 4.494 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.703 -2.696 5.373 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.920 -1.109 4.470 1.00 32.71 N ATOM 0 H GLN A 62 11.884 -1.196 3.786 1.00 13.97 H new ATOM 0 HA GLN A 62 13.055 -1.979 1.296 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.310 -2.715 4.252 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.268 -3.486 3.004 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.310 -1.363 2.466 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.323 -0.558 3.670 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.039 -0.406 3.741 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.640 -1.233 5.181 1.00 32.71 H new ATOM 998 N LYS A 63 12.603 -4.490 1.361 1.00 11.73 N ATOM 999 CA LYS A 63 12.311 -5.931 1.331 1.00 11.97 C ATOM 1000 C LYS A 63 11.686 -6.498 2.560 1.00 10.41 C ATOM 1001 O LYS A 63 11.999 -6.133 3.672 1.00 9.59 O ATOM 1002 CB LYS A 63 13.521 -6.739 0.856 1.00 13.73 C ATOM 1003 CG LYS A 63 13.113 -8.097 0.334 1.00 16.98 C ATOM 1004 CD LYS A 63 14.401 -8.880 -0.037 1.00 20.19 C ATOM 1005 CE LYS A 63 15.192 -9.382 1.127 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.474 -10.170 0.812 1.00 25.97 N ATOM 0 H LYS A 63 13.429 -4.263 0.808 1.00 11.73 H new ATOM 0 HA LYS A 63 11.519 -6.031 0.589 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.042 -6.189 0.072 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.224 -6.861 1.680 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.543 -8.639 1.088 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.468 -7.991 -0.538 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.125 -9.729 -0.662 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.040 -8.234 -0.640 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.463 -8.527 1.746 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.543 -10.018 1.729 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.929 -10.462 1.700 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.234 -11.013 0.253 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.127 -9.569 0.270 1.00 25.97 H new ATOM 1020 N GLU A 64 10.691 -7.278 2.380 1.00 10.04 N ATOM 1021 CA GLU A 64 9.990 -8.035 3.400 1.00 10.94 C ATOM 1022 C GLU A 64 9.257 -7.206 4.448 1.00 9.74 C ATOM 1023 O GLU A 64 8.585 -7.750 5.373 1.00 9.42 O ATOM 1024 CB GLU A 64 10.850 -9.146 4.057 1.00 18.31 C ATOM 1025 CG GLU A 64 12.123 -8.722 4.940 1.00 24.16 C ATOM 1026 CD GLU A 64 12.681 -9.754 5.870 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.936 -10.960 5.511 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.895 -9.373 7.010 1.00 32.61 O ATOM 0 H GLU A 64 10.298 -7.431 1.452 1.00 10.04 H new ATOM 0 HA GLU A 64 9.206 -8.527 2.825 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.192 -9.740 4.691 1.00 18.31 H new ATOM 0 HB3 GLU A 64 11.204 -9.802 3.262 1.00 18.31 H new ATOM 0 HG2 GLU A 64 12.918 -8.413 4.261 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.849 -7.847 5.530 1.00 24.16 H new ATOM 1035 N SER A 65 9.235 -5.875 4.356 1.00 6.85 N ATOM 1036 CA SER A 65 8.388 -4.966 5.078 1.00 6.90 C ATOM 1037 C SER A 65 6.900 -5.297 5.036 1.00 4.72 C ATOM 1038 O SER A 65 6.352 -5.861 4.087 1.00 3.91 O ATOM 1039 CB SER A 65 8.613 -3.505 4.781 1.00 7.28 C ATOM 1040 OG SER A 65 10.017 -3.226 4.995 1.00 10.56 O ATOM 0 H SER A 65 9.863 -5.382 3.722 1.00 6.85 H new ATOM 0 HA SER A 65 8.722 -5.134 6.102 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.329 -3.275 3.754 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.996 -2.883 5.429 1.00 7.28 H new ATOM 0 HG SER A 65 10.503 -3.324 4.149 1.00 10.56 H new ATOM 1046 N THR A 66 6.156 -4.918 6.125 1.00 4.48 N ATOM 1047 CA THR A 66 4.675 -5.040 6.267 1.00 3.80 C ATOM 1048 C THR A 66 3.965 -3.710 6.343 1.00 4.60 C ATOM 1049 O THR A 66 4.420 -2.843 7.080 1.00 5.33 O ATOM 1050 CB THR A 66 4.361 -5.775 7.534 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.910 -7.027 7.555 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.842 -5.968 7.561 1.00 3.40 C ATOM 0 H THR A 66 6.590 -4.507 6.951 1.00 4.48 H new ATOM 0 HA THR A 66 4.328 -5.565 5.377 1.00 3.80 H new ATOM 0 HB THR A 66 4.755 -5.205 8.375 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.682 -7.470 8.399 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.559 -6.501 8.469 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.351 -4.995 7.544 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.533 -6.545 6.690 1.00 3.40 H new ATOM 1060 N LEU A 67 2.947 -3.464 5.513 1.00 4.17 N ATOM 1061 CA LEU A 67 2.214 -2.270 5.393 1.00 3.85 C ATOM 1062 C LEU A 67 0.704 -2.545 5.782 1.00 3.80 C ATOM 1063 O LEU A 67 0.221 -3.674 5.613 1.00 5.54 O ATOM 1064 CB LEU A 67 2.302 -1.581 3.968 1.00 7.18 C ATOM 1065 CG LEU A 67 3.726 -1.376 3.361 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.460 -2.618 2.860 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.719 -0.344 2.261 1.00 11.66 C ATOM 0 H LEU A 67 2.612 -4.178 4.866 1.00 4.17 H new ATOM 0 HA LEU A 67 2.670 -1.558 6.081 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.719 -2.179 3.267 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.819 -0.606 4.034 1.00 7.18 H new ATOM 0 HG LEU A 67 4.292 -1.038 4.229 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.434 -2.330 2.465 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.595 -3.318 3.684 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.875 -3.093 2.072 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.727 -0.229 1.863 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.049 -0.666 1.464 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.375 0.610 2.660 1.00 11.66 H new ATOM 1079 N HIS A 68 0.016 -1.518 6.368 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.334 -1.525 6.711 1.00 4.17 C ATOM 1081 C HIS A 68 -2.204 -1.018 5.523 1.00 5.32 C ATOM 1082 O HIS A 68 -1.800 -0.150 4.795 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.642 -0.644 7.889 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.136 -1.171 9.247 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.167 -1.051 9.651 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.712 -1.974 10.172 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.387 -1.844 10.725 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.742 -2.421 11.058 1.00 16.30 N ATOM 0 H HIS A 68 0.470 -0.636 6.604 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.566 -2.559 6.965 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.205 0.339 7.712 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.722 -0.507 7.949 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.761 -2.227 10.214 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.335 -1.979 11.225 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.882 -3.077 11.826 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.325 -1.721 5.169 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.294 -1.368 4.159 1.00 3.97 C ATOM 1098 C LEU A 69 -5.623 -1.044 4.824 1.00 5.07 C ATOM 1099 O LEU A 69 -6.275 -1.854 5.463 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.482 -2.535 3.107 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.778 -2.633 2.273 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.053 -1.466 1.350 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.037 -3.940 1.511 1.00 9.96 C ATOM 0 H LEU A 69 -3.562 -2.600 5.629 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.928 -0.493 3.622 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.651 -2.473 2.405 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.374 -3.476 3.647 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.490 -2.609 3.098 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.986 -1.638 0.814 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.135 -0.550 1.936 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.236 -1.367 0.635 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.981 -3.865 0.971 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.227 -4.115 0.803 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.087 -4.769 2.217 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.059 0.189 4.622 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.137 0.899 5.348 1.00 6.26 C ATOM 1117 C VAL A 70 -8.169 1.323 4.288 1.00 9.22 C ATOM 1118 O VAL A 70 -7.892 1.944 3.258 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.636 2.094 6.155 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.879 2.946 6.603 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.841 1.626 7.396 1.00 8.54 C ATOM 0 H VAL A 70 -5.648 0.776 3.896 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.578 0.236 6.092 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.968 2.694 5.538 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.541 3.806 7.182 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.420 3.291 5.722 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.539 2.332 7.216 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.494 2.495 7.955 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.484 1.018 8.032 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.983 1.034 7.077 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.397 0.887 4.477 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.406 1.244 3.509 1.00 16.06 C ATOM 1133 C LEU A 71 -10.705 2.705 3.400 1.00 18.09 C ATOM 1134 O LEU A 71 -10.578 3.468 4.361 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.737 0.479 3.757 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.640 -1.115 3.505 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.999 -1.763 3.724 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.084 -1.375 2.119 1.00 19.57 C ATOM 0 H LEU A 71 -9.710 0.310 5.257 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.959 0.946 2.560 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.058 0.655 4.784 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.508 0.892 3.106 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.956 -1.568 4.222 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.922 -2.837 3.552 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.328 -1.582 4.748 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.722 -1.335 3.030 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.019 -2.450 1.949 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.742 -0.929 1.373 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.091 -0.933 2.037 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.100 3.247 2.231 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.235 4.652 1.994 1.00 25.83 C ATOM 1152 C ARG A 72 -12.589 5.013 1.425 1.00 27.74 C ATOM 1153 O ARG A 72 -13.044 4.550 0.384 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.099 5.159 1.098 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.069 6.677 0.803 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.016 7.260 -0.131 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.266 8.777 -0.257 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.461 9.633 -0.902 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.383 9.274 -1.596 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.652 10.954 -0.709 1.00 35.02 N ATOM 0 H ARG A 72 -11.335 2.680 1.416 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.162 5.153 2.959 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.152 4.884 1.562 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.154 4.629 0.147 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.044 6.946 0.397 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.970 7.189 1.760 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.016 7.071 0.259 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.071 6.784 -1.110 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.105 9.156 0.182 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.123 8.290 -1.662 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.817 9.983 -2.062 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.393 11.277 -0.086 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.056 11.631 -1.186 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.334 5.892 2.137 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.602 6.436 1.738 1.00 30.76 C ATOM 1176 C LEU A 73 -14.466 7.825 1.228 1.00 32.18 C ATOM 1177 O LEU A 73 -13.388 8.462 1.379 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.655 6.418 2.842 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.854 4.929 3.335 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.512 4.938 4.682 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.601 3.934 2.371 1.00 29.11 C ATOM 0 H LEU A 73 -13.030 6.242 3.046 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.946 5.777 0.941 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.342 7.051 3.672 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.597 6.821 2.471 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.843 4.524 3.368 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.651 3.913 5.026 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.883 5.476 5.391 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.481 5.431 4.610 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.664 2.952 2.840 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.606 4.306 2.171 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.051 3.854 1.433 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.479 8.277 0.454 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.341 9.529 -0.313 1.00 35.33 C ATOM 1195 C ARG A 74 -15.357 10.772 0.564 1.00 36.22 C ATOM 1196 O ARG A 74 -14.539 11.667 0.395 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.407 9.592 -1.454 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.152 8.599 -2.576 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.132 9.064 -3.569 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.957 7.963 -4.552 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.308 8.155 -5.698 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.719 9.317 -6.069 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.196 7.078 -6.474 1.00 41.93 N ATOM 0 H ARG A 74 -16.377 7.806 0.347 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.353 9.518 -0.773 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.393 9.404 -1.030 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.425 10.600 -1.868 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.822 7.654 -2.145 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.090 8.403 -3.096 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.463 9.976 -4.065 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.188 9.295 -3.075 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.342 7.042 -4.344 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.755 10.127 -5.450 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.240 9.382 -6.967 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.594 6.189 -6.173 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.712 7.143 -7.370 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.162 10.709 1.697 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.313 11.876 2.602 1.00 36.07 C ATOM 1219 C GLY A 75 -15.243 12.161 3.642 1.00 36.16 C ATOM 1220 O GLY A 75 -15.332 13.212 4.309 1.00 36.26 O ATOM 0 H GLY A 75 -16.690 9.883 1.979 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.405 12.764 1.977 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.259 11.759 3.131 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.283 11.291 3.861 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.260 11.326 4.856 1.00 36.19 C ATOM 1226 C GLY A 76 -11.997 10.678 4.305 1.00 36.20 C ATOM 1227 O GLY A 76 -11.666 9.534 4.670 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.229 11.356 3.624 1.00 0.00 O ATOM 0 H GLY A 76 -14.200 10.457 3.279 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.056 12.356 5.148 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.591 10.801 5.752 1.00 36.19 H new TER 1232 GLY A 76