USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 131:sc= 0.622 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.529 USER MOD Single : A 1 MET CE :methyl 180:sc= -0.0622 (180deg=-0.0622) USER MOD Single : A 1 MET N :NH3+ -157:sc= 2.45 (180deg=2.02) 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 7 THR OG1 : rot 180:sc= 0.0744 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.17 (180deg=1.05) 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= 0.0676 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0141 USER MOD Single : A 25 ASN : amide:sc= 0.526 K(o=0.53,f=-5.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 2.17 (180deg=2.17) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 0.895 (180deg=0.889) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 41 GLN : amide:sc= -0.252 K(o=-0.25,f=-6.5!) USER MOD Single : A 48 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.1) USER MOD Single : A 49 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.3) USER MOD Single : A 59 TYR OH : rot 110:sc= 0.357 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=-0.022) USER MOD Single : A 63 LYS NZ :NH3+ -161:sc= -0.0364 (180deg=-0.488) USER MOD Single : A 65 SER OG : rot 77:sc= 1.28 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.072 X(o=0.072,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.046 -7.277 -5.398 1.00 9.67 N ATOM 2 CA MET A 1 11.083 -7.033 -3.908 1.00 10.38 C ATOM 3 C MET A 1 9.755 -7.353 -3.341 1.00 9.62 C ATOM 4 O MET A 1 8.745 -7.038 -3.938 1.00 9.62 O ATOM 5 CB MET A 1 11.330 -5.495 -3.621 1.00 13.77 C ATOM 6 CG MET A 1 11.336 -5.075 -2.141 1.00 16.29 C ATOM 7 SD MET A 1 11.795 -3.231 -1.934 1.00 17.17 S ATOM 8 CE MET A 1 10.307 -2.572 -1.093 1.00 16.11 C ATOM 0 H1 MET A 1 12.012 -7.440 -5.747 1.00 9.67 H new ATOM 0 H2 MET A 1 10.460 -8.113 -5.599 1.00 9.67 H new ATOM 0 H3 MET A 1 10.640 -6.447 -5.876 1.00 9.67 H new ATOM 0 HA MET A 1 11.873 -7.645 -3.473 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.286 -5.213 -4.061 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.560 -4.922 -4.137 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.353 -5.257 -1.707 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.047 -5.691 -1.590 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.435 -1.505 -0.910 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.433 -2.729 -1.725 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.167 -3.089 -0.144 1.00 16.11 H new ATOM 20 N GLN A 2 9.727 -7.894 -2.157 1.00 9.27 N ATOM 21 CA GLN A 2 8.535 -8.345 -1.502 1.00 9.07 C ATOM 22 C GLN A 2 8.097 -7.320 -0.451 1.00 8.72 C ATOM 23 O GLN A 2 8.880 -6.840 0.350 1.00 8.22 O ATOM 24 CB GLN A 2 8.833 -9.710 -0.813 1.00 14.46 C ATOM 25 CG GLN A 2 7.651 -10.398 -0.125 1.00 17.01 C ATOM 26 CD GLN A 2 7.809 -11.943 -0.063 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.206 -12.612 0.891 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.381 -12.596 -1.184 1.00 19.49 N ATOM 0 H GLN A 2 10.569 -8.038 -1.600 1.00 9.27 H new ATOM 0 HA GLN A 2 7.734 -8.462 -2.232 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.235 -10.391 -1.563 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.617 -9.554 -0.071 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.547 -10.007 0.887 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.732 -10.152 -0.658 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.047 -12.064 -1.988 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.395 -13.615 -1.217 1.00 19.49 H new ATOM 37 N ILE A 3 6.784 -7.153 -0.316 1.00 5.87 N ATOM 38 CA ILE A 3 6.169 -6.513 0.866 1.00 5.07 C ATOM 39 C ILE A 3 4.928 -7.203 1.244 1.00 4.01 C ATOM 40 O ILE A 3 4.442 -7.920 0.428 1.00 4.61 O ATOM 41 CB ILE A 3 5.895 -4.991 0.590 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.173 -4.798 -0.740 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.214 -4.141 0.696 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.888 -3.277 -0.933 1.00 10.83 C ATOM 0 H ILE A 3 6.108 -7.454 -1.018 1.00 5.87 H new ATOM 0 HA ILE A 3 6.868 -6.590 1.699 1.00 5.07 H new ATOM 0 HB ILE A 3 5.228 -4.618 1.367 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.783 -5.176 -1.560 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.240 -5.362 -0.750 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.988 -3.093 0.499 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.631 -4.240 1.698 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.938 -4.500 -0.036 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.372 -3.121 -1.880 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.263 -2.917 -0.115 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.830 -2.728 -0.938 1.00 10.83 H new ATOM 56 N PHE A 4 4.470 -6.976 2.455 1.00 4.55 N ATOM 57 CA PHE A 4 3.392 -7.724 3.049 1.00 4.68 C ATOM 58 C PHE A 4 2.379 -6.598 3.444 1.00 5.30 C ATOM 59 O PHE A 4 2.809 -5.552 3.892 1.00 5.58 O ATOM 60 CB PHE A 4 3.733 -8.534 4.325 1.00 4.83 C ATOM 61 CG PHE A 4 4.909 -9.385 4.181 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.916 -10.436 3.260 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.975 -9.278 5.106 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.003 -11.304 3.152 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.051 -10.178 5.026 1.00 10.61 C ATOM 66 CZ PHE A 4 7.091 -11.125 4.013 1.00 8.90 C ATOM 0 H PHE A 4 4.847 -6.250 3.065 1.00 4.55 H new ATOM 0 HA PHE A 4 3.051 -8.483 2.345 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.895 -7.842 5.152 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.877 -9.154 4.591 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.060 -10.580 2.617 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.961 -8.511 5.867 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.004 -12.097 2.419 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.848 -10.133 5.754 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.975 -11.733 3.887 1.00 8.90 H new ATOM 76 N VAL A 5 1.076 -6.806 3.271 1.00 4.44 N ATOM 77 CA VAL A 5 0.041 -5.723 3.387 1.00 3.87 C ATOM 78 C VAL A 5 -1.053 -6.467 4.190 1.00 4.93 C ATOM 79 O VAL A 5 -1.443 -7.578 3.742 1.00 6.84 O ATOM 80 CB VAL A 5 -0.443 -5.223 2.068 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.571 -4.191 2.251 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.772 -4.569 1.306 1.00 9.13 C ATOM 0 H VAL A 5 0.685 -7.721 3.046 1.00 4.44 H new ATOM 0 HA VAL A 5 0.403 -4.808 3.855 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.846 -6.055 1.491 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.907 -3.842 1.275 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.406 -4.654 2.777 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.200 -3.346 2.831 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.437 -4.197 0.338 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.168 -3.742 1.895 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.553 -5.315 1.158 1.00 9.13 H new ATOM 92 N LYS A 6 -1.604 -5.920 5.328 1.00 6.04 N ATOM 93 CA LYS A 6 -2.531 -6.574 6.195 1.00 6.12 C ATOM 94 C LYS A 6 -3.872 -5.931 6.166 1.00 6.57 C ATOM 95 O LYS A 6 -4.004 -4.753 6.282 1.00 5.76 O ATOM 96 CB LYS A 6 -1.946 -6.483 7.667 1.00 7.45 C ATOM 97 CG LYS A 6 -0.625 -7.268 7.805 1.00 11.12 C ATOM 98 CD LYS A 6 0.052 -7.245 9.174 1.00 14.54 C ATOM 99 CE LYS A 6 -0.724 -7.954 10.320 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.787 -9.406 10.103 1.00 20.55 N ATOM 0 H LYS A 6 -1.377 -4.975 5.638 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.658 -7.606 5.867 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.777 -5.438 7.928 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.677 -6.874 8.374 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.819 -8.307 7.540 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.080 -6.878 7.071 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.033 -7.710 9.082 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.218 -6.206 9.460 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.238 -7.747 11.273 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.734 -7.549 10.383 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.311 -9.851 10.884 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.272 -9.602 9.204 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.177 -9.794 10.067 1.00 20.55 H new ATOM 114 N THR A 7 -4.959 -6.659 6.006 1.00 7.41 N ATOM 115 CA THR A 7 -6.288 -6.097 5.743 1.00 7.48 C ATOM 116 C THR A 7 -7.191 -5.861 6.973 1.00 8.75 C ATOM 117 O THR A 7 -6.850 -6.380 8.052 1.00 8.58 O ATOM 118 CB THR A 7 -7.047 -6.860 4.689 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.756 -7.993 5.124 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.049 -7.375 3.676 1.00 9.17 C ATOM 0 H THR A 7 -4.953 -7.678 6.054 1.00 7.41 H new ATOM 0 HA THR A 7 -6.042 -5.103 5.370 1.00 7.48 H new ATOM 0 HB THR A 7 -7.781 -6.148 4.311 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.210 -8.407 4.361 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.573 -7.933 2.900 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.521 -6.534 3.225 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.332 -8.030 4.172 1.00 9.17 H new ATOM 128 N LEU A 8 -8.307 -5.194 6.852 1.00 9.84 N ATOM 129 CA LEU A 8 -9.305 -5.069 7.900 1.00 14.15 C ATOM 130 C LEU A 8 -9.878 -6.380 8.425 1.00 17.37 C ATOM 131 O LEU A 8 -10.033 -6.589 9.636 1.00 17.01 O ATOM 132 CB LEU A 8 -10.376 -4.066 7.410 1.00 16.63 C ATOM 133 CG LEU A 8 -9.985 -2.577 7.237 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.006 -1.846 6.339 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.875 -1.845 8.570 1.00 18.59 C ATOM 0 H LEU A 8 -8.563 -4.703 5.995 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.814 -4.685 8.794 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.746 -4.423 6.449 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.211 -4.108 8.109 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.002 -2.568 6.765 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.713 -0.802 6.230 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.032 -2.320 5.358 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.995 -1.900 6.794 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.599 -0.806 8.393 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.834 -1.883 9.086 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.113 -2.323 9.186 1.00 18.59 H new ATOM 147 N THR A 9 -10.234 -7.347 7.570 1.00 18.33 N ATOM 148 CA THR A 9 -10.654 -8.631 7.988 1.00 19.24 C ATOM 149 C THR A 9 -9.542 -9.557 8.408 1.00 19.48 C ATOM 150 O THR A 9 -9.730 -10.651 8.892 1.00 23.14 O ATOM 151 CB THR A 9 -11.610 -9.375 7.127 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.021 -9.609 5.887 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.939 -8.597 7.023 1.00 19.70 C ATOM 0 H THR A 9 -10.228 -7.227 6.557 1.00 18.33 H new ATOM 0 HA THR A 9 -11.229 -8.327 8.863 1.00 19.24 H new ATOM 0 HB THR A 9 -11.848 -10.344 7.565 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.647 -10.101 5.315 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.635 -9.148 6.390 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.369 -8.477 8.017 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.753 -7.615 6.588 1.00 19.70 H new ATOM 161 N GLY A 10 -8.233 -9.120 8.206 1.00 19.43 N ATOM 162 CA GLY A 10 -7.072 -9.823 8.785 1.00 18.74 C ATOM 163 C GLY A 10 -6.284 -10.685 7.851 1.00 17.62 C ATOM 164 O GLY A 10 -5.469 -11.534 8.224 1.00 19.74 O ATOM 0 H GLY A 10 -7.990 -8.298 7.653 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.400 -9.079 9.212 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.424 -10.444 9.608 1.00 18.74 H new ATOM 168 N LYS A 11 -6.553 -10.486 6.571 1.00 13.56 N ATOM 169 CA LYS A 11 -5.795 -11.091 5.528 1.00 11.91 C ATOM 170 C LYS A 11 -4.400 -10.498 5.424 1.00 10.18 C ATOM 171 O LYS A 11 -4.073 -9.369 5.684 1.00 9.10 O ATOM 172 CB LYS A 11 -6.547 -11.101 4.192 1.00 13.43 C ATOM 173 CG LYS A 11 -5.965 -11.950 3.066 1.00 16.69 C ATOM 174 CD LYS A 11 -6.885 -11.938 1.837 1.00 17.92 C ATOM 175 CE LYS A 11 -6.524 -13.034 0.839 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.530 -13.143 -0.192 1.00 21.93 N ATOM 0 H LYS A 11 -7.314 -9.892 6.241 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.660 -12.139 5.797 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.565 -11.443 4.381 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.617 -10.073 3.837 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.980 -11.571 2.792 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.827 -12.974 3.412 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.919 -12.066 2.157 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.822 -10.967 1.347 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.556 -12.816 0.387 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.425 -13.987 1.359 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.326 -13.969 -0.790 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.466 -13.256 0.247 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.523 -12.283 -0.776 1.00 21.93 H new ATOM 190 N THR A 12 -3.341 -11.325 5.056 1.00 9.63 N ATOM 191 CA THR A 12 -2.097 -10.822 4.629 1.00 9.85 C ATOM 192 C THR A 12 -1.945 -11.128 3.184 1.00 11.66 C ATOM 193 O THR A 12 -2.090 -12.236 2.661 1.00 12.33 O ATOM 194 CB THR A 12 -0.936 -11.480 5.338 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.079 -11.297 6.758 1.00 10.91 O ATOM 196 CG2 THR A 12 0.393 -10.784 4.932 1.00 9.63 C ATOM 0 H THR A 12 -3.392 -12.344 5.070 1.00 9.63 H new ATOM 0 HA THR A 12 -2.083 -9.753 4.844 1.00 9.85 H new ATOM 0 HB THR A 12 -0.923 -12.536 5.070 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.328 -11.724 7.220 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.226 -11.263 5.446 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.534 -10.870 3.855 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.352 -9.731 5.210 1.00 9.63 H new ATOM 204 N ILE A 13 -1.683 -10.032 2.401 1.00 10.42 N ATOM 205 CA ILE A 13 -1.321 -10.142 0.988 1.00 11.84 C ATOM 206 C ILE A 13 0.143 -9.805 0.845 1.00 10.55 C ATOM 207 O ILE A 13 0.812 -9.273 1.704 1.00 11.92 O ATOM 208 CB ILE A 13 -2.267 -9.431 0.027 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.281 -7.865 0.209 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.639 -10.176 0.144 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.411 -7.278 -0.616 1.00 16.46 C ATOM 0 H ILE A 13 -1.722 -9.073 2.745 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.459 -11.173 0.663 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.933 -9.495 -1.009 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.412 -7.610 1.261 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.327 -7.442 -0.105 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.364 -9.711 -0.524 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.510 -11.222 -0.133 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.000 -10.114 1.171 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.426 -6.195 -0.494 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.259 -7.523 -1.667 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.361 -7.694 -0.280 1.00 16.46 H new ATOM 223 N THR A 14 0.763 -10.395 -0.167 1.00 9.39 N ATOM 224 CA THR A 14 2.195 -10.260 -0.441 1.00 9.63 C ATOM 225 C THR A 14 2.414 -9.856 -1.862 1.00 11.20 C ATOM 226 O THR A 14 1.896 -10.453 -2.781 1.00 11.63 O ATOM 227 CB THR A 14 2.836 -11.631 -0.192 1.00 10.38 C ATOM 228 OG1 THR A 14 2.528 -12.130 1.130 1.00 16.30 O ATOM 229 CG2 THR A 14 4.338 -11.427 -0.252 1.00 11.66 C ATOM 0 H THR A 14 0.279 -10.994 -0.836 1.00 9.39 H new ATOM 0 HA THR A 14 2.636 -9.497 0.201 1.00 9.63 H new ATOM 0 HB THR A 14 2.463 -12.340 -0.931 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.950 -13.005 1.256 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.842 -12.378 -0.080 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.614 -11.043 -1.234 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.639 -10.713 0.515 1.00 11.66 H new ATOM 237 N LEU A 15 3.143 -8.727 -2.099 1.00 8.29 N ATOM 238 CA LEU A 15 3.201 -8.038 -3.358 1.00 9.03 C ATOM 239 C LEU A 15 4.667 -8.090 -3.746 1.00 8.59 C ATOM 240 O LEU A 15 5.623 -8.111 -2.958 1.00 7.79 O ATOM 241 CB LEU A 15 2.726 -6.574 -3.257 1.00 11.08 C ATOM 242 CG LEU A 15 1.341 -6.392 -2.577 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.034 -4.901 -2.431 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.264 -7.009 -3.454 1.00 15.27 C ATOM 0 H LEU A 15 3.712 -8.284 -1.378 1.00 8.29 H new ATOM 0 HA LEU A 15 2.541 -8.503 -4.091 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.468 -6.002 -2.700 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.683 -6.149 -4.260 1.00 11.08 H new ATOM 0 HG LEU A 15 1.360 -6.873 -1.599 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.062 -4.775 -1.954 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.803 -4.429 -1.819 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.018 -4.435 -3.416 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.709 -6.883 -2.979 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.260 -6.516 -4.426 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.467 -8.072 -3.587 1.00 15.27 H new ATOM 256 N GLU A 16 4.791 -8.073 -5.086 1.00 11.04 N ATOM 257 CA GLU A 16 6.051 -7.868 -5.886 1.00 11.50 C ATOM 258 C GLU A 16 6.118 -6.531 -6.423 1.00 10.13 C ATOM 259 O GLU A 16 5.273 -6.180 -7.184 1.00 9.83 O ATOM 260 CB GLU A 16 6.081 -8.956 -6.993 1.00 17.22 C ATOM 261 CG GLU A 16 7.522 -9.020 -7.574 1.00 23.33 C ATOM 262 CD GLU A 16 8.460 -9.672 -6.555 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.070 -10.515 -5.738 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.692 -9.326 -6.585 1.00 28.90 O ATOM 0 H GLU A 16 3.980 -8.208 -5.690 1.00 11.04 H new ATOM 0 HA GLU A 16 6.932 -7.971 -5.252 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.794 -9.924 -6.582 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.365 -8.718 -7.779 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.525 -9.590 -8.503 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.872 -8.016 -7.815 1.00 23.33 H new ATOM 271 N VAL A 17 7.217 -5.840 -6.070 1.00 8.99 N ATOM 272 CA VAL A 17 7.442 -4.410 -6.352 1.00 8.85 C ATOM 273 C VAL A 17 8.878 -4.242 -6.681 1.00 8.04 C ATOM 274 O VAL A 17 9.692 -5.163 -6.472 1.00 8.99 O ATOM 275 CB VAL A 17 6.997 -3.487 -5.215 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.434 -3.489 -5.064 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.631 -3.968 -3.884 1.00 10.54 C ATOM 0 H VAL A 17 7.993 -6.271 -5.568 1.00 8.99 H new ATOM 0 HA VAL A 17 6.820 -4.110 -7.195 1.00 8.85 H new ATOM 0 HB VAL A 17 7.325 -2.474 -5.449 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.146 -2.825 -4.249 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.978 -3.143 -5.992 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.091 -4.500 -4.846 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.315 -3.312 -3.073 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.306 -4.987 -3.674 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.717 -3.943 -3.969 1.00 10.54 H new ATOM 287 N GLU A 18 9.229 -3.133 -7.188 1.00 7.29 N ATOM 288 CA GLU A 18 10.600 -2.707 -7.089 1.00 7.08 C ATOM 289 C GLU A 18 10.594 -1.551 -6.098 1.00 6.45 C ATOM 290 O GLU A 18 9.524 -1.064 -5.837 1.00 5.28 O ATOM 291 CB GLU A 18 11.168 -2.243 -8.389 1.00 10.28 C ATOM 292 CG GLU A 18 11.082 -3.322 -9.520 1.00 12.65 C ATOM 293 CD GLU A 18 11.484 -2.833 -10.834 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.948 -1.795 -11.302 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.293 -3.482 -11.577 1.00 18.17 O ATOM 0 H GLU A 18 8.606 -2.491 -7.678 1.00 7.29 H new ATOM 0 HA GLU A 18 11.223 -3.545 -6.776 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.638 -1.346 -8.710 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.211 -1.962 -8.243 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.713 -4.169 -9.250 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.059 -3.693 -9.578 1.00 12.65 H new ATOM 302 N PRO A 19 11.705 -1.076 -5.472 1.00 7.24 N ATOM 303 CA PRO A 19 11.729 0.071 -4.590 1.00 7.07 C ATOM 304 C PRO A 19 11.543 1.355 -5.405 1.00 6.65 C ATOM 305 O PRO A 19 11.204 2.373 -4.799 1.00 6.37 O ATOM 306 CB PRO A 19 13.101 0.050 -3.893 1.00 7.61 C ATOM 307 CG PRO A 19 13.890 -0.804 -4.852 1.00 8.16 C ATOM 308 CD PRO A 19 12.946 -1.841 -5.418 1.00 7.49 C ATOM 0 HA PRO A 19 10.925 0.037 -3.855 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.525 1.048 -3.784 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.051 -0.386 -2.895 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.313 -0.194 -5.650 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.725 -1.284 -4.341 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.259 -2.192 -6.401 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.863 -2.719 -4.777 1.00 7.49 H new ATOM 316 N SER A 20 11.659 1.296 -6.735 1.00 6.80 N ATOM 317 CA SER A 20 11.443 2.436 -7.620 1.00 6.28 C ATOM 318 C SER A 20 9.991 2.523 -8.035 1.00 8.45 C ATOM 319 O SER A 20 9.619 3.383 -8.848 1.00 7.26 O ATOM 320 CB SER A 20 12.282 2.190 -8.884 1.00 8.57 C ATOM 321 OG SER A 20 12.162 0.853 -9.329 1.00 11.13 O ATOM 0 H SER A 20 11.909 0.441 -7.231 1.00 6.80 H new ATOM 0 HA SER A 20 11.720 3.358 -7.109 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.960 2.869 -9.674 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.329 2.414 -8.678 1.00 8.57 H new ATOM 0 HG SER A 20 12.705 0.727 -10.135 1.00 11.13 H new ATOM 327 N ASP A 21 9.108 1.641 -7.596 1.00 7.50 N ATOM 328 CA ASP A 21 7.710 1.721 -7.921 1.00 7.70 C ATOM 329 C ASP A 21 7.107 2.729 -6.974 1.00 7.08 C ATOM 330 O ASP A 21 7.570 2.850 -5.813 1.00 8.11 O ATOM 331 CB ASP A 21 7.090 0.281 -7.684 1.00 11.00 C ATOM 332 CG ASP A 21 7.371 -0.610 -8.831 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.667 -0.116 -9.993 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.134 -1.844 -8.712 1.00 14.36 O ATOM 0 H ASP A 21 9.351 0.849 -7.002 1.00 7.50 H new ATOM 0 HA ASP A 21 7.523 2.025 -8.951 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.503 -0.152 -6.773 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.013 0.364 -7.538 1.00 11.00 H new ATOM 339 N THR A 22 6.095 3.465 -7.461 1.00 5.37 N ATOM 340 CA THR A 22 5.342 4.407 -6.661 1.00 6.01 C ATOM 341 C THR A 22 4.305 3.683 -5.808 1.00 8.01 C ATOM 342 O THR A 22 3.799 2.630 -6.194 1.00 8.11 O ATOM 343 CB THR A 22 4.570 5.625 -7.304 1.00 8.92 C ATOM 344 OG1 THR A 22 3.561 5.321 -8.256 1.00 10.22 O ATOM 345 CG2 THR A 22 5.607 6.572 -7.960 1.00 9.65 C ATOM 0 H THR A 22 5.784 3.412 -8.431 1.00 5.37 H new ATOM 0 HA THR A 22 6.183 4.866 -6.141 1.00 6.01 H new ATOM 0 HB THR A 22 4.029 6.078 -6.474 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.156 6.152 -8.580 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.091 7.420 -8.410 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.303 6.931 -7.202 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.157 6.032 -8.730 1.00 9.65 H new ATOM 353 N ILE A 23 3.782 4.350 -4.691 1.00 8.32 N ATOM 354 CA ILE A 23 2.743 3.774 -3.865 1.00 9.92 C ATOM 355 C ILE A 23 1.407 3.572 -4.690 1.00 10.01 C ATOM 356 O ILE A 23 0.705 2.616 -4.466 1.00 8.71 O ATOM 357 CB ILE A 23 2.406 4.571 -2.615 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.668 4.937 -1.798 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.398 3.901 -1.766 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.476 3.718 -1.325 1.00 12.30 C ATOM 0 H ILE A 23 4.092 5.273 -4.387 1.00 8.32 H new ATOM 0 HA ILE A 23 3.160 2.820 -3.541 1.00 9.92 H new ATOM 0 HB ILE A 23 1.960 5.501 -2.967 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.311 5.574 -2.406 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.369 5.523 -0.929 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.196 4.515 -0.888 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.477 3.765 -2.333 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.777 2.929 -1.450 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.345 4.055 -0.760 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.850 3.091 -0.690 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.807 3.143 -2.190 1.00 12.30 H new ATOM 372 N GLU A 24 1.023 4.471 -5.622 1.00 9.54 N ATOM 373 CA GLU A 24 0.014 4.362 -6.650 1.00 11.81 C ATOM 374 C GLU A 24 0.100 3.085 -7.466 1.00 11.14 C ATOM 375 O GLU A 24 -0.868 2.366 -7.623 1.00 10.62 O ATOM 376 CB GLU A 24 0.094 5.632 -7.544 1.00 19.24 C ATOM 377 CG GLU A 24 -1.010 5.816 -8.600 1.00 27.76 C ATOM 378 CD GLU A 24 -0.749 7.109 -9.372 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.104 7.045 -10.267 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.426 8.183 -9.115 1.00 36.51 O ATOM 0 H GLU A 24 1.474 5.385 -5.660 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.961 4.301 -6.166 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.088 6.506 -6.892 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.055 5.624 -8.057 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.024 4.966 -9.282 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.988 5.855 -8.120 1.00 27.76 H new ATOM 387 N ASN A 25 1.318 2.666 -7.936 1.00 9.43 N ATOM 388 CA ASN A 25 1.539 1.326 -8.446 1.00 10.96 C ATOM 389 C ASN A 25 1.246 0.214 -7.445 1.00 9.68 C ATOM 390 O ASN A 25 0.600 -0.764 -7.804 1.00 9.33 O ATOM 391 CB ASN A 25 3.052 1.031 -8.720 1.00 16.78 C ATOM 392 CG ASN A 25 3.624 1.819 -9.904 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.693 2.516 -9.813 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.029 1.570 -11.092 1.00 24.70 N ATOM 0 H ASN A 25 2.146 3.260 -7.960 1.00 9.43 H new ATOM 0 HA ASN A 25 0.887 1.320 -9.319 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.628 1.266 -7.825 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.178 -0.035 -8.909 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.432 1.942 -11.952 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.177 1.010 -11.128 1.00 24.70 H new ATOM 401 N VAL A 26 1.667 0.359 -6.134 1.00 6.52 N ATOM 402 CA VAL A 26 1.349 -0.602 -5.139 1.00 5.53 C ATOM 403 C VAL A 26 -0.159 -0.806 -4.884 1.00 4.42 C ATOM 404 O VAL A 26 -0.651 -1.939 -4.832 1.00 3.40 O ATOM 405 CB VAL A 26 2.098 -0.284 -3.817 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.881 -1.405 -2.801 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.552 -0.027 -4.056 1.00 8.12 C ATOM 0 H VAL A 26 2.221 1.146 -5.798 1.00 6.52 H new ATOM 0 HA VAL A 26 1.693 -1.555 -5.541 1.00 5.53 H new ATOM 0 HB VAL A 26 1.682 0.634 -3.402 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.412 -1.168 -1.879 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.816 -1.505 -2.591 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.260 -2.343 -3.207 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.043 0.192 -3.108 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.008 -0.909 -4.506 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.665 0.823 -4.728 1.00 8.12 H new ATOM 417 N LYS A 27 -0.940 0.259 -4.857 1.00 2.64 N ATOM 418 CA LYS A 27 -2.412 0.166 -4.800 1.00 4.14 C ATOM 419 C LYS A 27 -2.978 -0.587 -6.036 1.00 5.58 C ATOM 420 O LYS A 27 -3.864 -1.423 -5.896 1.00 4.11 O ATOM 421 CB LYS A 27 -3.157 1.540 -4.576 1.00 3.97 C ATOM 422 CG LYS A 27 -2.522 2.409 -3.501 1.00 7.45 C ATOM 423 CD LYS A 27 -3.261 3.725 -3.302 1.00 9.02 C ATOM 424 CE LYS A 27 -2.542 4.560 -2.263 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.376 5.711 -1.824 1.00 15.47 N ATOM 0 H LYS A 27 -0.586 1.216 -4.873 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.621 -0.416 -3.902 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.173 2.092 -5.515 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.194 1.342 -4.305 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.504 1.861 -2.559 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.486 2.615 -3.770 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.316 4.269 -4.245 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.286 3.534 -2.984 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.294 3.939 -1.402 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.601 4.926 -2.674 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.857 6.264 -1.112 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.592 6.315 -2.642 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.263 5.359 -1.410 1.00 15.47 H new ATOM 439 N ALA A 28 -2.512 -0.311 -7.277 1.00 6.61 N ATOM 440 CA ALA A 28 -2.933 -1.004 -8.475 1.00 7.74 C ATOM 441 C ALA A 28 -2.639 -2.452 -8.463 1.00 9.17 C ATOM 442 O ALA A 28 -3.464 -3.217 -8.911 1.00 11.45 O ATOM 443 CB ALA A 28 -2.332 -0.282 -9.647 1.00 7.68 C ATOM 0 H ALA A 28 -1.820 0.417 -7.456 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.021 -0.979 -8.543 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.629 -0.778 -10.571 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.685 0.749 -9.659 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.245 -0.292 -9.563 1.00 7.68 H new ATOM 449 N LYS A 29 -1.487 -2.881 -7.893 1.00 8.96 N ATOM 450 CA LYS A 29 -1.155 -4.205 -7.508 1.00 7.90 C ATOM 451 C LYS A 29 -2.114 -4.885 -6.456 1.00 6.92 C ATOM 452 O LYS A 29 -2.379 -6.090 -6.592 1.00 6.87 O ATOM 453 CB LYS A 29 0.259 -4.409 -6.983 1.00 10.28 C ATOM 454 CG LYS A 29 1.372 -4.398 -8.074 1.00 14.94 C ATOM 455 CD LYS A 29 2.867 -4.075 -7.547 1.00 19.69 C ATOM 456 CE LYS A 29 3.874 -3.797 -8.672 1.00 22.63 C ATOM 457 NZ LYS A 29 4.202 -4.970 -9.485 1.00 24.98 N ATOM 0 H LYS A 29 -0.729 -2.230 -7.690 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.269 -4.688 -8.478 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.477 -3.628 -6.255 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.300 -5.360 -6.452 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.382 -5.370 -8.566 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.106 -3.660 -8.831 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.830 -3.211 -6.884 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.223 -4.917 -6.953 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.471 -3.019 -9.321 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.792 -3.404 -8.235 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.847 -4.691 -10.252 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.662 -5.687 -8.889 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.330 -5.365 -9.892 1.00 24.98 H new ATOM 471 N ILE A 30 -2.621 -4.138 -5.449 1.00 4.57 N ATOM 472 CA ILE A 30 -3.622 -4.645 -4.501 1.00 5.58 C ATOM 473 C ILE A 30 -5.002 -4.812 -5.133 1.00 7.26 C ATOM 474 O ILE A 30 -5.807 -5.701 -4.840 1.00 9.46 O ATOM 475 CB ILE A 30 -3.722 -3.787 -3.234 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.342 -3.834 -2.516 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.876 -4.375 -2.353 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.964 -2.581 -1.706 1.00 2.00 C ATOM 0 H ILE A 30 -2.345 -3.171 -5.277 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.265 -5.633 -4.211 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.955 -2.744 -3.448 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.332 -4.693 -1.846 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.570 -4.005 -3.266 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.974 -3.786 -1.441 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.812 -4.340 -2.910 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.646 -5.408 -2.094 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.985 -2.724 -1.250 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.933 -1.716 -2.368 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.707 -2.414 -0.926 1.00 2.00 H new ATOM 490 N GLN A 31 -5.345 -3.949 -6.127 1.00 7.06 N ATOM 491 CA GLN A 31 -6.542 -3.993 -6.944 1.00 8.67 C ATOM 492 C GLN A 31 -6.599 -5.243 -7.764 1.00 10.90 C ATOM 493 O GLN A 31 -7.635 -5.868 -7.843 1.00 9.63 O ATOM 494 CB GLN A 31 -6.637 -2.831 -8.016 1.00 9.12 C ATOM 495 CG GLN A 31 -7.921 -2.792 -8.869 1.00 10.76 C ATOM 496 CD GLN A 31 -7.953 -1.645 -9.906 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.900 -1.262 -10.457 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.187 -1.180 -10.246 1.00 14.76 N ATOM 0 H GLN A 31 -4.743 -3.165 -6.377 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.346 -3.914 -6.213 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.542 -1.878 -7.496 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.782 -2.914 -8.688 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.027 -3.743 -9.391 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.782 -2.694 -8.207 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.014 -1.528 -9.762 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.284 -0.483 -10.985 1.00 14.76 H new ATOM 507 N ASP A 32 -5.524 -5.703 -8.306 1.00 10.93 N ATOM 508 CA ASP A 32 -5.397 -7.030 -8.815 1.00 14.01 C ATOM 509 C ASP A 32 -5.553 -8.142 -7.753 1.00 14.04 C ATOM 510 O ASP A 32 -6.190 -9.169 -7.999 1.00 13.39 O ATOM 511 CB ASP A 32 -4.061 -7.118 -9.604 1.00 18.01 C ATOM 512 CG ASP A 32 -3.884 -8.296 -10.569 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.565 -8.355 -11.635 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.986 -9.134 -10.321 1.00 26.29 O ATOM 0 H ASP A 32 -4.676 -5.146 -8.412 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.235 -7.222 -9.485 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.946 -6.196 -10.174 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.245 -7.150 -8.882 1.00 18.01 H new ATOM 519 N LYS A 33 -4.936 -7.982 -6.574 1.00 14.22 N ATOM 520 CA LYS A 33 -4.886 -8.976 -5.584 1.00 14.00 C ATOM 521 C LYS A 33 -6.249 -9.291 -4.897 1.00 12.37 C ATOM 522 O LYS A 33 -6.635 -10.421 -4.645 1.00 12.17 O ATOM 523 CB LYS A 33 -3.678 -8.672 -4.649 1.00 18.62 C ATOM 524 CG LYS A 33 -3.277 -9.789 -3.652 1.00 24.00 C ATOM 525 CD LYS A 33 -2.403 -10.910 -4.301 1.00 27.61 C ATOM 526 CE LYS A 33 -1.137 -10.356 -5.018 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.462 -11.493 -5.657 1.00 30.06 N ATOM 0 H LYS A 33 -4.456 -7.121 -6.311 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.700 -9.945 -6.048 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.813 -8.444 -5.272 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.906 -7.771 -4.079 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.729 -9.345 -2.821 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.180 -10.236 -3.236 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.097 -11.617 -3.530 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.007 -11.464 -5.019 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.413 -9.607 -5.760 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.474 -9.868 -4.304 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.392 -11.159 -6.148 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.195 -12.190 -4.933 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.105 -11.937 -6.344 1.00 30.06 H new ATOM 541 N GLU A 34 -6.944 -8.205 -4.560 1.00 10.11 N ATOM 542 CA GLU A 34 -8.176 -8.265 -3.767 1.00 10.07 C ATOM 543 C GLU A 34 -9.362 -7.443 -4.310 1.00 9.32 C ATOM 544 O GLU A 34 -10.345 -7.341 -3.617 1.00 11.61 O ATOM 545 CB GLU A 34 -7.829 -7.661 -2.353 1.00 14.77 C ATOM 546 CG GLU A 34 -6.873 -8.498 -1.476 1.00 18.75 C ATOM 547 CD GLU A 34 -7.756 -9.586 -0.946 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.741 -9.334 -0.205 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.444 -10.769 -1.272 1.00 25.19 O ATOM 0 H GLU A 34 -6.671 -7.259 -4.827 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.493 -9.308 -3.771 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.387 -6.676 -2.499 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.759 -7.515 -1.804 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.043 -8.900 -2.057 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.440 -7.903 -0.672 1.00 18.75 H new ATOM 556 N GLY A 35 -9.278 -6.850 -5.528 1.00 7.22 N ATOM 557 CA GLY A 35 -10.457 -6.294 -6.104 1.00 6.29 C ATOM 558 C GLY A 35 -10.945 -4.915 -5.676 1.00 6.93 C ATOM 559 O GLY A 35 -11.979 -4.407 -6.082 1.00 7.41 O ATOM 0 H GLY A 35 -8.428 -6.762 -6.085 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.305 -6.262 -7.183 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.269 -6.996 -5.917 1.00 6.29 H new ATOM 563 N ILE A 36 -10.066 -4.245 -4.848 1.00 5.86 N ATOM 564 CA ILE A 36 -10.275 -2.918 -4.289 1.00 6.07 C ATOM 565 C ILE A 36 -9.858 -1.751 -5.202 1.00 6.36 C ATOM 566 O ILE A 36 -8.631 -1.651 -5.439 1.00 6.18 O ATOM 567 CB ILE A 36 -9.522 -2.784 -2.892 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.531 -4.122 -2.056 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.180 -1.597 -2.097 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.700 -4.018 -0.775 1.00 9.49 C ATOM 0 H ILE A 36 -9.176 -4.654 -4.563 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.355 -2.833 -4.167 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.468 -2.575 -3.078 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.559 -4.379 -1.799 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.144 -4.934 -2.672 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.682 -1.484 -1.134 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.078 -0.675 -2.669 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.237 -1.809 -1.936 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.740 -4.965 -0.237 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.665 -3.789 -1.030 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.102 -3.226 -0.144 1.00 9.49 H new ATOM 582 N PRO A 37 -10.676 -0.925 -5.762 1.00 8.65 N ATOM 583 CA PRO A 37 -10.327 0.327 -6.386 1.00 9.18 C ATOM 584 C PRO A 37 -9.310 1.186 -5.565 1.00 9.85 C ATOM 585 O PRO A 37 -9.709 1.460 -4.404 1.00 8.51 O ATOM 586 CB PRO A 37 -11.636 1.074 -6.580 1.00 11.42 C ATOM 587 CG PRO A 37 -12.714 0.059 -6.542 1.00 9.27 C ATOM 588 CD PRO A 37 -12.126 -1.017 -5.627 1.00 8.33 C ATOM 0 HA PRO A 37 -9.813 0.132 -7.327 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.777 1.818 -5.796 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.640 1.608 -7.530 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.642 0.468 -6.143 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.939 -0.331 -7.535 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.431 -0.856 -4.593 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.481 -2.007 -5.914 1.00 8.33 H new ATOM 596 N PRO A 38 -8.145 1.593 -6.110 1.00 8.71 N ATOM 597 CA PRO A 38 -7.147 2.394 -5.487 1.00 9.08 C ATOM 598 C PRO A 38 -7.619 3.659 -4.770 1.00 9.28 C ATOM 599 O PRO A 38 -6.983 4.130 -3.805 1.00 6.50 O ATOM 600 CB PRO A 38 -6.194 2.735 -6.643 1.00 10.31 C ATOM 601 CG PRO A 38 -6.178 1.579 -7.584 1.00 10.81 C ATOM 602 CD PRO A 38 -7.676 1.067 -7.402 1.00 12.00 C ATOM 0 HA PRO A 38 -6.701 1.838 -4.662 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.524 3.639 -7.155 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.191 2.932 -6.264 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.959 1.877 -8.609 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.441 0.825 -7.308 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.308 1.420 -8.217 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.718 -0.022 -7.415 1.00 12.00 H new ATOM 610 N ASP A 39 -8.750 4.234 -5.217 1.00 11.20 N ATOM 611 CA ASP A 39 -9.389 5.409 -4.556 1.00 14.96 C ATOM 612 C ASP A 39 -9.651 5.132 -3.051 1.00 13.99 C ATOM 613 O ASP A 39 -9.344 5.877 -2.148 1.00 13.75 O ATOM 614 CB ASP A 39 -10.721 5.848 -5.248 1.00 24.16 C ATOM 615 CG ASP A 39 -10.425 6.539 -6.587 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.077 7.741 -6.570 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.458 5.870 -7.687 1.00 34.22 O ATOM 0 H ASP A 39 -9.252 3.906 -6.042 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.679 6.230 -4.656 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.357 4.978 -5.413 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.271 6.526 -4.595 1.00 24.16 H new ATOM 622 N GLN A 40 -10.214 3.940 -2.763 1.00 11.60 N ATOM 623 CA GLN A 40 -10.461 3.535 -1.375 1.00 10.76 C ATOM 624 C GLN A 40 -9.177 3.195 -0.620 1.00 8.01 C ATOM 625 O GLN A 40 -9.073 3.244 0.630 1.00 8.96 O ATOM 626 CB GLN A 40 -11.396 2.363 -1.264 1.00 11.14 C ATOM 627 CG GLN A 40 -12.753 2.698 -1.880 1.00 14.85 C ATOM 628 CD GLN A 40 -13.605 1.464 -1.712 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.443 0.533 -2.509 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.477 1.288 -0.678 1.00 18.16 N ATOM 0 H GLN A 40 -10.500 3.256 -3.464 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.927 4.409 -0.920 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.965 1.498 -1.768 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.523 2.090 -0.216 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.206 3.555 -1.382 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.649 2.959 -2.933 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.629 2.040 -0.006 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.977 0.404 -0.577 1.00 18.16 H new ATOM 639 N GLN A 41 -8.103 2.762 -1.303 1.00 6.52 N ATOM 640 CA GLN A 41 -6.931 2.143 -0.679 1.00 3.87 C ATOM 641 C GLN A 41 -6.012 3.208 -0.056 1.00 4.79 C ATOM 642 O GLN A 41 -5.417 4.101 -0.681 1.00 6.34 O ATOM 643 CB GLN A 41 -5.998 1.442 -1.700 1.00 4.20 C ATOM 644 CG GLN A 41 -6.756 0.217 -2.236 1.00 3.20 C ATOM 645 CD GLN A 41 -5.843 -0.664 -3.089 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.814 -0.951 -2.544 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.215 -1.129 -4.262 1.00 7.13 N ATOM 0 H GLN A 41 -8.028 2.835 -2.318 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.353 1.441 0.040 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.737 2.120 -2.513 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.064 1.140 -1.225 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.152 -0.363 -1.402 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.609 0.544 -2.830 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.106 -0.841 -4.666 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.612 -1.778 -4.768 1.00 7.13 H new ATOM 656 N ARG A 42 -5.814 3.106 1.299 1.00 5.73 N ATOM 657 CA ARG A 42 -4.908 3.900 1.958 1.00 6.97 C ATOM 658 C ARG A 42 -3.947 3.018 2.736 1.00 7.15 C ATOM 659 O ARG A 42 -4.294 2.015 3.337 1.00 7.33 O ATOM 660 CB ARG A 42 -5.521 4.990 2.853 1.00 13.23 C ATOM 661 CG ARG A 42 -6.198 6.117 2.030 1.00 21.27 C ATOM 662 CD ARG A 42 -6.562 7.379 2.844 1.00 26.14 C ATOM 663 NE ARG A 42 -6.886 8.442 1.871 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.975 9.724 2.428 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.244 9.959 3.661 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.813 10.732 1.552 1.00 36.39 N ATOM 0 H ARG A 42 -6.313 2.449 1.899 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.376 4.462 1.191 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.256 4.539 3.520 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.742 5.421 3.482 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.532 6.405 1.217 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.105 5.721 1.574 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.411 7.184 3.499 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.731 7.680 3.481 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.032 8.258 0.878 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.409 9.184 4.304 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.293 10.920 3.998 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.641 10.529 0.567 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.863 11.699 1.872 1.00 36.39 H new ATOM 680 N LEU A 43 -2.671 3.356 2.586 1.00 4.65 N ATOM 681 CA LEU A 43 -1.640 2.497 3.171 1.00 3.51 C ATOM 682 C LEU A 43 -0.853 3.228 4.237 1.00 5.56 C ATOM 683 O LEU A 43 -0.367 4.321 3.990 1.00 4.19 O ATOM 684 CB LEU A 43 -0.699 1.910 2.059 1.00 3.74 C ATOM 685 CG LEU A 43 -1.357 0.947 1.008 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.425 0.542 -0.186 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.765 -0.337 1.831 1.00 6.41 C ATOM 0 H LEU A 43 -2.332 4.179 2.088 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.140 1.659 3.657 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.249 2.744 1.520 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.113 1.373 2.550 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.195 1.456 0.532 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.965 -0.124 -0.859 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.119 1.437 -0.728 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.458 0.031 0.199 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.234 -1.062 1.166 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.876 -0.779 2.280 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.468 -0.058 2.616 1.00 6.41 H new ATOM 699 N ILE A 44 -0.794 2.646 5.442 1.00 4.58 N ATOM 700 CA ILE A 44 -0.090 3.172 6.581 1.00 5.55 C ATOM 701 C ILE A 44 1.046 2.256 6.980 1.00 5.46 C ATOM 702 O ILE A 44 0.888 1.038 7.079 1.00 6.04 O ATOM 703 CB ILE A 44 -1.102 3.362 7.808 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.400 4.033 7.380 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.412 4.285 8.892 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.224 4.575 8.565 1.00 13.90 C ATOM 0 H ILE A 44 -1.260 1.761 5.641 1.00 4.58 H new ATOM 0 HA ILE A 44 0.331 4.141 6.311 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.337 2.374 8.203 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.170 4.854 6.700 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.005 3.317 6.823 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.089 4.424 9.735 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.508 3.814 9.239 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.179 5.254 8.450 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.136 5.041 8.191 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.483 3.754 9.233 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.636 5.314 9.109 1.00 13.90 H new ATOM 718 N PHE A 45 2.181 2.887 7.311 1.00 6.75 N ATOM 719 CA PHE A 45 3.340 2.187 7.884 1.00 4.70 C ATOM 720 C PHE A 45 4.196 3.156 8.708 1.00 6.34 C ATOM 721 O PHE A 45 4.453 4.274 8.324 1.00 5.45 O ATOM 722 CB PHE A 45 4.166 1.628 6.658 1.00 5.51 C ATOM 723 CG PHE A 45 5.555 1.137 7.068 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.614 -0.057 7.810 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.734 1.894 6.810 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.824 -0.396 8.370 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.912 1.539 7.395 1.00 6.64 C ATOM 728 CZ PHE A 45 7.965 0.379 8.183 1.00 6.84 C ATOM 0 H PHE A 45 2.322 3.890 7.190 1.00 6.75 H new ATOM 0 HA PHE A 45 3.029 1.384 8.552 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.616 0.809 6.196 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.267 2.409 5.905 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.743 -0.683 7.935 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.694 2.749 6.151 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.891 -1.290 8.973 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.796 2.144 7.254 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.895 0.086 8.647 1.00 6.84 H new ATOM 738 N ALA A 46 4.643 2.745 9.951 1.00 6.53 N ATOM 739 CA ALA A 46 5.477 3.467 10.892 1.00 7.15 C ATOM 740 C ALA A 46 4.812 4.755 11.406 1.00 9.00 C ATOM 741 O ALA A 46 5.487 5.649 11.904 1.00 11.15 O ATOM 742 CB ALA A 46 6.847 3.816 10.313 1.00 8.99 C ATOM 0 H ALA A 46 4.390 1.826 10.313 1.00 6.53 H new ATOM 0 HA ALA A 46 5.611 2.782 11.729 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.431 4.356 11.059 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.369 2.900 10.037 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.720 4.442 9.430 1.00 8.99 H new ATOM 748 N GLY A 47 3.449 4.703 11.468 1.00 9.35 N ATOM 749 CA GLY A 47 2.588 5.849 11.845 1.00 11.68 C ATOM 750 C GLY A 47 2.308 6.695 10.618 1.00 11.14 C ATOM 751 O GLY A 47 1.593 7.687 10.789 1.00 13.93 O ATOM 0 H GLY A 47 2.921 3.857 11.255 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.652 5.489 12.273 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.079 6.450 12.610 1.00 11.68 H new ATOM 755 N LYS A 48 2.854 6.418 9.397 1.00 10.47 N ATOM 756 CA LYS A 48 2.814 7.375 8.295 1.00 8.82 C ATOM 757 C LYS A 48 1.921 6.808 7.225 1.00 7.68 C ATOM 758 O LYS A 48 2.061 5.696 6.830 1.00 6.47 O ATOM 759 CB LYS A 48 4.188 7.602 7.618 1.00 9.74 C ATOM 760 CG LYS A 48 5.441 7.782 8.545 1.00 14.14 C ATOM 761 CD LYS A 48 6.792 7.553 7.906 1.00 16.32 C ATOM 762 CE LYS A 48 7.979 7.555 8.918 1.00 20.04 C ATOM 763 NZ LYS A 48 8.061 8.881 9.523 1.00 23.92 N ATOM 0 H LYS A 48 3.320 5.539 9.171 1.00 10.47 H new ATOM 0 HA LYS A 48 2.471 8.320 8.715 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.379 6.756 6.957 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.108 8.488 6.987 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.423 8.794 8.951 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.342 7.099 9.388 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.777 6.598 7.381 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.965 8.326 7.157 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.826 6.796 9.685 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.912 7.311 8.410 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.925 8.947 10.098 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.087 9.603 8.775 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.230 9.039 10.128 1.00 23.92 H new ATOM 777 N GLN A 49 1.009 7.643 6.654 1.00 8.89 N ATOM 778 CA GLN A 49 0.052 7.296 5.608 1.00 7.18 C ATOM 779 C GLN A 49 0.752 7.669 4.287 1.00 8.23 C ATOM 780 O GLN A 49 1.139 8.798 3.959 1.00 9.70 O ATOM 781 CB GLN A 49 -1.270 7.979 5.813 1.00 11.67 C ATOM 782 CG GLN A 49 -2.389 7.486 4.908 1.00 15.82 C ATOM 783 CD GLN A 49 -3.714 8.087 5.245 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.578 7.405 5.848 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.002 9.319 4.767 1.00 20.67 N ATOM 0 H GLN A 49 0.932 8.620 6.937 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.208 6.238 5.613 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.575 7.845 6.851 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.139 9.049 5.655 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.142 7.720 3.872 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.458 6.401 4.982 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.286 9.857 4.280 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.936 9.710 4.894 1.00 20.67 H new ATOM 794 N LEU A 50 0.948 6.661 3.386 1.00 6.51 N ATOM 795 CA LEU A 50 1.956 6.721 2.284 1.00 7.41 C ATOM 796 C LEU A 50 1.324 7.435 1.087 1.00 8.27 C ATOM 797 O LEU A 50 0.403 6.883 0.419 1.00 8.34 O ATOM 798 CB LEU A 50 2.394 5.278 1.859 1.00 7.13 C ATOM 799 CG LEU A 50 2.831 4.395 3.023 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.151 3.038 2.480 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.078 4.921 3.695 1.00 9.11 C ATOM 0 H LEU A 50 0.416 5.791 3.403 1.00 6.51 H new ATOM 0 HA LEU A 50 2.838 7.261 2.629 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.565 4.795 1.341 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.215 5.354 1.146 1.00 7.13 H new ATOM 0 HG LEU A 50 2.023 4.373 3.754 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.467 2.386 3.294 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.265 2.619 2.002 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.954 3.119 1.748 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.353 4.262 4.518 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.893 4.959 2.972 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.889 5.923 4.080 1.00 9.11 H new ATOM 813 N GLU A 51 1.798 8.610 0.792 1.00 9.43 N ATOM 814 CA GLU A 51 1.270 9.390 -0.346 1.00 11.90 C ATOM 815 C GLU A 51 1.519 8.751 -1.718 1.00 11.49 C ATOM 816 O GLU A 51 2.566 8.184 -2.064 1.00 9.88 O ATOM 817 CB GLU A 51 1.763 10.868 -0.335 1.00 16.56 C ATOM 818 CG GLU A 51 1.371 11.713 0.877 1.00 26.06 C ATOM 819 CD GLU A 51 1.775 13.140 0.821 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.023 13.367 0.948 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.907 14.011 0.759 1.00 32.13 O ATOM 0 H GLU A 51 2.548 9.069 1.308 1.00 9.43 H new ATOM 0 HA GLU A 51 0.191 9.385 -0.195 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.850 10.865 -0.410 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.383 11.360 -1.230 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.289 11.665 0.996 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.810 11.264 1.768 1.00 26.06 H new ATOM 828 N ASP A 52 0.455 8.793 -2.539 1.00 12.71 N ATOM 829 CA ASP A 52 0.238 8.070 -3.795 1.00 16.56 C ATOM 830 C ASP A 52 1.395 8.242 -4.789 1.00 15.83 C ATOM 831 O ASP A 52 1.827 7.280 -5.323 1.00 17.21 O ATOM 832 CB ASP A 52 -1.027 8.600 -4.494 1.00 21.05 C ATOM 833 CG ASP A 52 -2.210 8.236 -3.609 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.376 9.041 -2.630 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.942 7.276 -3.887 1.00 28.37 O ATOM 0 H ASP A 52 -0.343 9.388 -2.317 1.00 12.71 H new ATOM 0 HA ASP A 52 0.149 7.018 -3.524 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.967 9.679 -4.633 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.135 8.157 -5.484 1.00 21.05 H new ATOM 840 N GLY A 53 1.875 9.494 -4.931 1.00 15.00 N ATOM 841 CA GLY A 53 2.836 9.788 -6.009 1.00 11.77 C ATOM 842 C GLY A 53 4.254 9.457 -5.699 1.00 11.10 C ATOM 843 O GLY A 53 5.142 9.634 -6.527 1.00 11.25 O ATOM 0 H GLY A 53 1.626 10.287 -4.340 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.537 9.237 -6.901 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.772 10.848 -6.253 1.00 11.77 H new ATOM 847 N ARG A 54 4.509 9.102 -4.443 1.00 8.53 N ATOM 848 CA ARG A 54 5.815 8.942 -3.890 1.00 9.05 C ATOM 849 C ARG A 54 6.416 7.651 -4.221 1.00 8.96 C ATOM 850 O ARG A 54 5.680 6.651 -4.356 1.00 11.60 O ATOM 851 CB ARG A 54 5.746 9.024 -2.298 1.00 7.97 C ATOM 852 CG ARG A 54 5.492 10.426 -1.773 1.00 9.62 C ATOM 853 CD ARG A 54 6.808 11.233 -1.722 1.00 12.20 C ATOM 854 NE ARG A 54 6.485 12.645 -1.427 1.00 18.23 N ATOM 855 CZ ARG A 54 7.320 13.545 -0.961 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.636 13.309 -0.925 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.942 14.775 -0.620 1.00 23.38 N ATOM 0 H ARG A 54 3.767 8.914 -3.769 1.00 8.53 H new ATOM 0 HA ARG A 54 6.422 9.741 -4.316 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.956 8.363 -1.942 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.683 8.653 -1.882 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.771 10.935 -2.413 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.052 10.373 -0.777 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.470 10.829 -0.956 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.336 11.156 -2.673 1.00 12.20 H new ATOM 0 HE ARG A 54 5.527 12.948 -1.601 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.004 12.420 -1.263 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.272 14.018 -0.560 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.966 15.054 -0.716 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.629 15.439 -0.262 1.00 23.38 H new ATOM 871 N THR A 55 7.767 7.451 -4.376 1.00 9.05 N ATOM 872 CA THR A 55 8.190 6.046 -4.494 1.00 9.03 C ATOM 873 C THR A 55 8.423 5.334 -3.195 1.00 8.15 C ATOM 874 O THR A 55 8.605 5.885 -2.122 1.00 5.91 O ATOM 875 CB THR A 55 9.516 5.836 -5.317 1.00 11.15 C ATOM 876 OG1 THR A 55 10.544 6.601 -4.755 1.00 11.95 O ATOM 877 CG2 THR A 55 9.275 6.358 -6.754 1.00 11.71 C ATOM 0 H THR A 55 8.495 8.165 -4.417 1.00 9.05 H new ATOM 0 HA THR A 55 7.327 5.625 -5.009 1.00 9.03 H new ATOM 0 HB THR A 55 9.789 4.781 -5.313 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.338 6.040 -4.629 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.180 6.224 -7.346 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.457 5.801 -7.211 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.018 7.417 -6.718 1.00 11.71 H new ATOM 885 N LEU A 56 8.360 4.003 -3.232 1.00 6.91 N ATOM 886 CA LEU A 56 8.707 3.171 -2.076 1.00 8.29 C ATOM 887 C LEU A 56 10.101 3.491 -1.489 1.00 8.05 C ATOM 888 O LEU A 56 10.286 3.569 -0.263 1.00 10.17 O ATOM 889 CB LEU A 56 8.680 1.709 -2.603 1.00 6.60 C ATOM 890 CG LEU A 56 7.231 1.114 -2.650 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.303 -0.017 -3.694 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.714 0.529 -1.305 1.00 8.64 C ATOM 0 H LEU A 56 8.070 3.474 -4.054 1.00 6.91 H new ATOM 0 HA LEU A 56 8.003 3.351 -1.263 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.114 1.678 -3.602 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.305 1.085 -1.965 1.00 6.60 H new ATOM 0 HG LEU A 56 6.531 1.915 -2.888 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.325 -0.488 -3.788 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.601 0.396 -4.658 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.034 -0.760 -3.376 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.704 0.142 -1.441 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.371 -0.279 -0.983 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.704 1.313 -0.547 1.00 8.64 H new ATOM 904 N SER A 57 11.086 3.814 -2.350 1.00 8.92 N ATOM 905 CA SER A 57 12.388 4.335 -1.968 1.00 9.00 C ATOM 906 C SER A 57 12.513 5.711 -1.389 1.00 9.44 C ATOM 907 O SER A 57 13.366 6.035 -0.584 1.00 10.91 O ATOM 908 CB SER A 57 13.404 4.300 -3.154 1.00 10.32 C ATOM 909 OG SER A 57 13.062 5.152 -4.223 1.00 13.59 O ATOM 0 H SER A 57 10.981 3.712 -3.359 1.00 8.92 H new ATOM 0 HA SER A 57 12.596 3.644 -1.151 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.391 4.577 -2.783 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.479 3.278 -3.526 1.00 10.32 H new ATOM 0 HG SER A 57 13.740 5.081 -4.928 1.00 13.59 H new ATOM 915 N ASP A 58 11.537 6.596 -1.766 1.00 9.11 N ATOM 916 CA ASP A 58 11.428 7.937 -1.109 1.00 7.91 C ATOM 917 C ASP A 58 10.893 7.805 0.355 1.00 9.12 C ATOM 918 O ASP A 58 11.259 8.551 1.277 1.00 8.61 O ATOM 919 CB ASP A 58 10.513 8.879 -1.951 1.00 8.41 C ATOM 920 CG ASP A 58 10.868 10.301 -1.686 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.022 10.710 -2.087 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.086 11.044 -1.028 1.00 10.05 O ATOM 0 H ASP A 58 10.842 6.415 -2.491 1.00 9.11 H new ATOM 0 HA ASP A 58 12.425 8.375 -1.059 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.628 8.658 -3.012 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.467 8.704 -1.700 1.00 8.41 H new ATOM 927 N TYR A 59 10.050 6.802 0.598 1.00 7.97 N ATOM 928 CA TYR A 59 9.605 6.392 1.945 1.00 8.45 C ATOM 929 C TYR A 59 10.614 5.478 2.655 1.00 10.98 C ATOM 930 O TYR A 59 10.384 5.031 3.800 1.00 12.95 O ATOM 931 CB TYR A 59 8.272 5.644 1.931 1.00 7.94 C ATOM 932 CG TYR A 59 7.161 6.656 2.046 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.967 7.533 3.172 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.270 6.794 0.960 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.026 8.522 3.195 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.354 7.819 0.974 1.00 6.52 C ATOM 937 CZ TYR A 59 5.237 8.714 2.056 1.00 6.76 C ATOM 938 OH TYR A 59 4.322 9.802 2.054 1.00 7.63 O ATOM 0 H TYR A 59 9.644 6.235 -0.146 1.00 7.97 H new ATOM 0 HA TYR A 59 9.504 7.335 2.482 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.169 5.069 1.011 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.226 4.934 2.757 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.596 7.402 4.040 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.307 6.104 0.130 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.894 9.140 4.071 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.700 7.943 0.124 1.00 6.52 H new ATOM 0 HH TYR A 59 4.631 10.488 1.426 1.00 7.63 H new ATOM 948 N ASN A 60 11.730 5.062 1.997 1.00 12.38 N ATOM 949 CA ASN A 60 12.718 4.080 2.477 1.00 13.94 C ATOM 950 C ASN A 60 12.015 2.768 2.977 1.00 14.16 C ATOM 951 O ASN A 60 12.302 2.130 4.000 1.00 14.26 O ATOM 952 CB ASN A 60 13.632 4.670 3.530 1.00 19.23 C ATOM 953 CG ASN A 60 14.518 5.736 2.954 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.583 5.467 2.354 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.127 7.010 3.153 1.00 24.09 N ATOM 0 H ASN A 60 11.969 5.425 1.074 1.00 12.38 H new ATOM 0 HA ASN A 60 13.350 3.809 1.632 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.034 5.090 4.339 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.246 3.881 3.964 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.703 7.779 2.812 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.255 7.205 3.645 1.00 24.09 H new ATOM 962 N ILE A 61 11.008 2.350 2.188 1.00 11.08 N ATOM 963 CA ILE A 61 10.287 1.086 2.531 1.00 11.78 C ATOM 964 C ILE A 61 11.142 -0.049 1.890 1.00 13.74 C ATOM 965 O ILE A 61 11.542 0.027 0.743 1.00 14.60 O ATOM 966 CB ILE A 61 8.853 1.079 2.056 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.917 1.950 2.956 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.374 -0.374 2.163 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.647 2.325 2.272 1.00 11.42 C ATOM 0 H ILE A 61 10.680 2.830 1.350 1.00 11.08 H new ATOM 0 HA ILE A 61 10.195 0.959 3.610 1.00 11.78 H new ATOM 0 HB ILE A 61 8.813 1.485 1.045 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.685 1.402 3.869 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.446 2.856 3.254 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.338 -0.441 1.831 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.998 -1.010 1.535 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.445 -0.705 3.199 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.037 2.929 2.944 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.873 2.899 1.373 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.101 1.422 1.998 1.00 11.42 H new ATOM 981 N GLN A 62 11.549 -1.025 2.726 1.00 13.97 N ATOM 982 CA GLN A 62 12.444 -2.062 2.306 1.00 15.52 C ATOM 983 C GLN A 62 11.751 -3.382 2.165 1.00 13.94 C ATOM 984 O GLN A 62 10.586 -3.575 2.549 1.00 12.15 O ATOM 985 CB GLN A 62 13.539 -2.229 3.411 1.00 19.53 C ATOM 986 CG GLN A 62 14.315 -0.943 3.844 1.00 26.38 C ATOM 987 CD GLN A 62 14.930 -0.155 2.664 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.413 -0.733 1.629 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.254 1.127 2.889 1.00 32.71 N ATOM 0 H GLN A 62 11.255 -1.095 3.700 1.00 13.97 H new ATOM 0 HA GLN A 62 12.858 -1.779 1.338 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.064 -2.652 4.296 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.266 -2.961 3.059 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.637 -0.288 4.391 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.111 -1.225 4.533 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.883 1.611 3.706 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.872 1.618 2.243 1.00 32.71 H new ATOM 998 N LYS A 63 12.413 -4.402 1.538 1.00 11.73 N ATOM 999 CA LYS A 63 11.990 -5.790 1.580 1.00 11.97 C ATOM 1000 C LYS A 63 11.246 -6.272 2.827 1.00 10.41 C ATOM 1001 O LYS A 63 11.634 -5.972 3.973 1.00 9.59 O ATOM 1002 CB LYS A 63 13.196 -6.744 1.243 1.00 13.73 C ATOM 1003 CG LYS A 63 14.346 -6.871 2.289 1.00 16.98 C ATOM 1004 CD LYS A 63 15.517 -7.578 1.519 1.00 20.19 C ATOM 1005 CE LYS A 63 16.860 -7.585 2.260 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.252 -6.202 2.486 1.00 25.97 N ATOM 0 H LYS A 63 13.261 -4.255 0.990 1.00 11.73 H new ATOM 0 HA LYS A 63 11.221 -5.837 0.809 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.793 -7.742 1.067 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.635 -6.408 0.304 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.652 -5.893 2.661 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.031 -7.456 3.153 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.227 -8.608 1.311 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.651 -7.084 0.557 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.770 -8.116 3.208 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.617 -8.105 1.673 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.272 -6.158 2.684 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.040 -5.638 1.638 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.725 -5.820 3.297 1.00 25.97 H new ATOM 1020 N GLU A 64 10.169 -7.125 2.651 1.00 10.04 N ATOM 1021 CA GLU A 64 9.453 -7.746 3.758 1.00 10.94 C ATOM 1022 C GLU A 64 8.884 -6.793 4.836 1.00 9.74 C ATOM 1023 O GLU A 64 8.572 -7.166 5.978 1.00 9.42 O ATOM 1024 CB GLU A 64 10.281 -8.926 4.269 1.00 18.31 C ATOM 1025 CG GLU A 64 10.587 -9.963 3.204 1.00 24.16 C ATOM 1026 CD GLU A 64 11.323 -11.230 3.560 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.419 -11.496 4.765 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.703 -11.981 2.648 1.00 31.72 O ATOM 0 H GLU A 64 9.802 -7.378 1.733 1.00 10.04 H new ATOM 0 HA GLU A 64 8.509 -8.130 3.373 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.219 -8.550 4.678 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.746 -9.406 5.088 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.637 -10.257 2.759 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.163 -9.464 2.425 1.00 24.16 H new ATOM 1035 N SER A 65 8.684 -5.515 4.453 1.00 6.85 N ATOM 1036 CA SER A 65 8.038 -4.550 5.261 1.00 6.90 C ATOM 1037 C SER A 65 6.525 -4.815 5.343 1.00 4.72 C ATOM 1038 O SER A 65 5.912 -5.255 4.347 1.00 3.91 O ATOM 1039 CB SER A 65 8.301 -3.112 4.751 1.00 7.28 C ATOM 1040 OG SER A 65 9.666 -2.808 4.919 1.00 10.56 O ATOM 0 H SER A 65 8.986 -5.152 3.549 1.00 6.85 H new ATOM 0 HA SER A 65 8.460 -4.638 6.262 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.023 -3.029 3.700 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.686 -2.399 5.301 1.00 7.28 H new ATOM 0 HG SER A 65 10.189 -3.253 4.219 1.00 10.56 H new ATOM 1046 N THR A 66 5.894 -4.558 6.458 1.00 4.48 N ATOM 1047 CA THR A 66 4.510 -4.929 6.722 1.00 3.80 C ATOM 1048 C THR A 66 3.671 -3.648 6.699 1.00 4.60 C ATOM 1049 O THR A 66 3.561 -2.867 7.660 1.00 5.33 O ATOM 1050 CB THR A 66 4.326 -5.693 8.000 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.870 -6.992 7.913 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.817 -5.957 8.231 1.00 3.40 C ATOM 0 H THR A 66 6.334 -4.070 7.238 1.00 4.48 H new ATOM 0 HA THR A 66 4.179 -5.618 5.945 1.00 3.80 H new ATOM 0 HB THR A 66 4.802 -5.099 8.780 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.734 -7.461 8.763 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.683 -6.512 9.159 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.287 -5.007 8.297 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.418 -6.538 7.400 1.00 3.40 H new ATOM 1060 N LEU A 67 2.957 -3.389 5.599 1.00 4.17 N ATOM 1061 CA LEU A 67 2.046 -2.238 5.461 1.00 3.85 C ATOM 1062 C LEU A 67 0.683 -2.564 5.993 1.00 3.80 C ATOM 1063 O LEU A 67 0.191 -3.697 6.006 1.00 5.54 O ATOM 1064 CB LEU A 67 2.020 -1.686 4.026 1.00 7.18 C ATOM 1065 CG LEU A 67 3.317 -1.779 3.139 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.140 -0.995 1.845 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.663 -1.313 3.769 1.00 11.66 C ATOM 0 H LEU A 67 2.993 -3.977 4.767 1.00 4.17 H new ATOM 0 HA LEU A 67 2.437 -1.427 6.076 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.221 -2.200 3.492 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.739 -0.635 4.085 1.00 7.18 H new ATOM 0 HG LEU A 67 3.411 -2.855 2.993 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.047 -1.072 1.246 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.299 -1.403 1.284 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.946 0.052 2.078 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.466 -1.435 3.042 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.587 -0.264 4.054 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.879 -1.914 4.652 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.119 -1.543 6.402 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.508 -1.674 6.759 1.00 4.17 C ATOM 1081 C HIS A 68 -2.402 -1.055 5.693 1.00 5.32 C ATOM 1082 O HIS A 68 -2.027 -0.092 5.028 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.803 -0.994 8.145 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.842 -1.422 9.252 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.490 -1.003 9.440 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.061 -2.333 10.223 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.008 -1.706 10.499 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.085 -2.521 11.054 1.00 16.30 N ATOM 0 H HIS A 68 0.221 -0.585 6.486 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.725 -2.739 6.835 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.750 0.088 8.028 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.823 -1.233 8.448 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.982 -0.301 8.887 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.995 -2.859 10.356 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.027 -1.618 10.845 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.563 -1.655 5.522 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.527 -1.305 4.447 1.00 3.97 C ATOM 1098 C LEU A 69 -5.834 -0.812 5.066 1.00 5.07 C ATOM 1099 O LEU A 69 -6.495 -1.467 5.874 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.750 -2.597 3.552 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.716 -2.456 2.313 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.132 -1.458 1.220 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.989 -3.887 1.779 1.00 9.96 C ATOM 0 H LEU A 69 -3.887 -2.412 6.124 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.142 -0.500 3.821 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.778 -2.927 3.187 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.136 -3.390 4.193 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.664 -2.002 2.603 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.827 -1.388 0.383 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.998 -0.471 1.663 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.171 -1.830 0.864 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.656 -3.833 0.918 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.048 -4.350 1.481 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.455 -4.485 2.562 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.256 0.426 4.717 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.396 1.236 5.227 1.00 6.26 C ATOM 1117 C VAL A 70 -8.337 1.640 4.123 1.00 9.22 C ATOM 1118 O VAL A 70 -7.929 1.958 2.997 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.950 2.507 6.019 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.204 3.148 6.669 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.090 2.128 7.269 1.00 8.54 C ATOM 0 H VAL A 70 -5.754 0.940 3.993 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.917 0.579 5.923 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.412 3.142 5.315 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.910 4.037 7.226 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.915 3.426 5.891 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.669 2.432 7.347 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.796 3.035 7.797 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.675 1.494 7.935 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.198 1.591 6.947 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.693 1.550 4.325 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.548 1.759 3.174 1.00 16.06 C ATOM 1133 C LEU A 71 -11.158 3.105 3.420 1.00 18.09 C ATOM 1134 O LEU A 71 -11.922 3.296 4.379 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.661 0.724 2.885 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.091 -0.649 2.498 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.229 -1.614 2.150 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.918 -0.635 1.428 1.00 19.57 C ATOM 0 H LEU A 71 -10.160 1.350 5.210 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.928 1.661 2.283 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.293 0.618 3.766 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.296 1.092 2.079 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.579 -1.022 3.385 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.813 -2.584 1.877 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.884 -1.730 3.013 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.800 -1.216 1.312 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.593 -1.657 1.231 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.275 -0.183 0.503 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.079 -0.056 1.815 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.884 4.010 2.468 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.378 5.338 2.498 1.00 25.83 C ATOM 1152 C ARG A 72 -12.815 5.425 2.007 1.00 27.74 C ATOM 1153 O ARG A 72 -13.175 5.234 0.833 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.557 6.326 1.591 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.980 7.756 1.700 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.388 8.522 0.572 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.774 9.926 0.747 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.960 10.903 0.300 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.045 10.533 -0.599 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.993 12.193 0.674 1.00 35.02 N ATOM 0 H ARG A 72 -10.301 3.807 1.656 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.294 5.624 3.546 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.502 6.250 1.854 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.650 6.010 0.552 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.067 7.830 1.676 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.653 8.174 2.652 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.303 8.420 0.566 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.749 8.140 -0.383 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.654 10.162 1.205 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.995 9.561 -0.905 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.396 11.222 -0.980 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.681 12.508 1.358 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.330 12.857 0.274 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.613 5.754 2.933 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.056 5.827 2.728 1.00 30.76 C ATOM 1176 C LEU A 73 -15.428 7.262 2.442 1.00 32.18 C ATOM 1177 O LEU A 73 -14.591 8.144 2.745 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.623 5.310 4.067 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.385 3.805 4.356 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.317 3.420 5.540 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.724 2.894 3.188 1.00 29.11 C ATOM 0 H LEU A 73 -13.314 5.990 3.879 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.440 5.247 1.889 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.183 5.892 4.877 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.696 5.500 4.085 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.324 3.671 4.567 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.184 2.365 5.780 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.067 4.025 6.412 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.355 3.600 5.259 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.531 1.858 3.467 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.776 3.011 2.929 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.108 3.159 2.329 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.587 7.514 1.816 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.011 8.782 1.328 1.00 35.33 C ATOM 1195 C ARG A 74 -17.381 9.748 2.433 1.00 36.22 C ATOM 1196 O ARG A 74 -17.165 10.948 2.237 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.340 8.631 0.551 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.315 7.753 -0.720 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.451 8.285 -1.791 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.448 7.353 -2.986 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.807 7.677 -4.125 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.104 8.837 -4.256 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.795 6.838 -5.147 1.00 41.93 N ATOM 0 H ARG A 74 -17.273 6.780 1.640 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.173 9.146 0.734 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.085 8.220 1.232 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.682 9.627 0.268 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.974 6.753 -0.453 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.331 7.652 -1.101 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.803 9.271 -2.093 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.435 8.410 -1.418 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.941 6.462 -2.926 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.051 9.492 -3.476 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.630 9.050 -5.134 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.273 5.940 -5.075 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.308 7.089 -6.007 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.841 9.305 3.667 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.990 10.172 4.797 1.00 36.07 C ATOM 1219 C GLY A 75 -16.831 10.212 5.737 1.00 36.16 C ATOM 1220 O GLY A 75 -16.774 10.955 6.699 1.00 36.26 O ATOM 0 H GLY A 75 -18.103 8.337 3.853 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.176 11.183 4.435 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.876 9.865 5.353 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.851 9.298 5.472 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.693 9.143 6.389 1.00 36.19 C ATOM 1226 C GLY A 76 -13.458 9.970 6.043 1.00 36.20 C ATOM 1227 O GLY A 76 -13.314 11.086 6.548 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.618 9.461 5.266 1.00 0.00 O ATOM 0 H GLY A 76 -15.842 8.681 4.660 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.014 9.407 7.397 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.409 8.091 6.410 1.00 36.19 H new TER 1232 GLY A 76