USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ -140:sc= 0.0877 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0.0889 USER MOD Single : A 1 MET CE :methyl -164:sc= -0.0172 (180deg=-0.197) USER MOD Single : A 1 MET N :NH3+ -179:sc= 2.4 (180deg=2.36) USER MOD Single : A 2 GLN : amide:sc= 1 K(o=1,f=-0.0077) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 1.15 (180deg=0.175!) USER MOD Single : A 14 THR OG1 : rot -69:sc= 0.0476 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0577 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 1.12 (180deg=0.857) USER MOD Single : A 29 LYS NZ :NH3+ 143:sc= 0.879 (180deg=0.226) USER MOD Single : A 31 GLN : amide:sc= -0.591 X(o=-0.59,f=-0.88) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 41 GLN : amide:sc= 0.517 K(o=0.52,f=-1.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -22:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= -0.293 USER MOD Single : A 60 ASN : amide:sc=-0.00998 X(o=-0.01,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 63 LYS NZ :NH3+ -175:sc= 1.3 (180deg=1.17) USER MOD Single : A 65 SER OG : rot -133:sc= 0.0379 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0645 X(o=-0.065,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.372 -6.809 -4.526 1.00 9.67 N ATOM 2 CA MET A 1 11.312 -7.251 -3.034 1.00 10.38 C ATOM 3 C MET A 1 9.951 -7.661 -2.649 1.00 9.62 C ATOM 4 O MET A 1 8.992 -7.168 -3.229 1.00 9.62 O ATOM 5 CB MET A 1 11.805 -6.085 -2.139 1.00 13.77 C ATOM 6 CG MET A 1 10.901 -4.856 -1.940 1.00 16.29 C ATOM 7 SD MET A 1 11.673 -3.740 -0.754 1.00 17.17 S ATOM 8 CE MET A 1 10.410 -2.462 -0.883 1.00 16.11 C ATOM 0 H1 MET A 1 12.347 -6.543 -4.770 1.00 9.67 H new ATOM 0 H2 MET A 1 11.065 -7.595 -5.134 1.00 9.67 H new ATOM 0 H3 MET A 1 10.743 -5.993 -4.672 1.00 9.67 H new ATOM 0 HA MET A 1 11.961 -8.116 -2.898 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.020 -6.497 -1.153 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.751 -5.733 -2.551 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.746 -4.346 -2.891 1.00 16.29 H new ATOM 0 HG3 MET A 1 9.920 -5.166 -1.581 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.789 -1.532 -0.460 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.155 -2.307 -1.931 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.520 -2.773 -0.336 1.00 16.11 H new ATOM 20 N GLN A 2 9.784 -8.662 -1.762 1.00 9.27 N ATOM 21 CA GLN A 2 8.460 -9.062 -1.323 1.00 9.07 C ATOM 22 C GLN A 2 8.148 -8.162 -0.182 1.00 8.72 C ATOM 23 O GLN A 2 8.929 -7.980 0.770 1.00 8.22 O ATOM 24 CB GLN A 2 8.469 -10.533 -0.656 1.00 14.46 C ATOM 25 CG GLN A 2 8.952 -11.637 -1.713 1.00 17.01 C ATOM 26 CD GLN A 2 7.797 -12.253 -2.520 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.091 -13.209 -2.111 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.558 -11.668 -3.748 1.00 19.49 N ATOM 0 H GLN A 2 10.549 -9.195 -1.347 1.00 9.27 H new ATOM 0 HA GLN A 2 7.776 -9.033 -2.171 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.130 -10.540 0.211 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.470 -10.780 -0.297 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.665 -11.184 -2.401 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.480 -12.430 -1.184 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.140 -10.893 -4.066 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.799 -12.011 -4.337 1.00 19.49 H new ATOM 37 N ILE A 3 6.912 -7.612 -0.209 1.00 5.87 N ATOM 38 CA ILE A 3 6.339 -6.931 0.998 1.00 5.07 C ATOM 39 C ILE A 3 5.048 -7.575 1.326 1.00 4.01 C ATOM 40 O ILE A 3 4.400 -8.299 0.552 1.00 4.61 O ATOM 41 CB ILE A 3 6.140 -5.455 0.955 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.113 -5.017 -0.124 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.527 -4.732 0.851 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.773 -3.579 -0.266 1.00 10.83 C ATOM 0 H ILE A 3 6.299 -7.619 -1.024 1.00 5.87 H new ATOM 0 HA ILE A 3 7.112 -7.056 1.756 1.00 5.07 H new ATOM 0 HB ILE A 3 5.683 -5.138 1.893 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.485 -5.362 -1.089 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.185 -5.555 0.070 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.374 -3.653 0.820 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.136 -4.987 1.718 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.037 -5.052 -0.058 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.042 -3.455 -1.065 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.353 -3.210 0.670 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.674 -3.014 -0.507 1.00 10.83 H new ATOM 56 N PHE A 4 4.500 -7.338 2.528 1.00 4.55 N ATOM 57 CA PHE A 4 3.245 -7.834 2.998 1.00 4.68 C ATOM 58 C PHE A 4 2.366 -6.703 3.241 1.00 5.30 C ATOM 59 O PHE A 4 2.791 -5.569 3.466 1.00 5.58 O ATOM 60 CB PHE A 4 3.210 -8.732 4.285 1.00 4.83 C ATOM 61 CG PHE A 4 4.134 -9.902 4.079 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.725 -10.950 3.253 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.446 -9.901 4.715 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.633 -12.023 3.037 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.328 -10.956 4.413 1.00 10.61 C ATOM 66 CZ PHE A 4 5.908 -12.014 3.563 1.00 8.90 C ATOM 0 H PHE A 4 4.969 -6.757 3.223 1.00 4.55 H new ATOM 0 HA PHE A 4 2.940 -8.507 2.197 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.518 -8.155 5.157 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.195 -9.080 4.476 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.748 -10.946 2.792 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.733 -9.114 5.397 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.315 -12.868 2.445 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.325 -10.961 4.828 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.591 -12.816 3.327 1.00 8.90 H new ATOM 76 N VAL A 5 1.020 -6.905 3.193 1.00 4.44 N ATOM 77 CA VAL A 5 0.088 -5.845 3.464 1.00 3.87 C ATOM 78 C VAL A 5 -0.859 -6.560 4.350 1.00 4.93 C ATOM 79 O VAL A 5 -1.098 -7.777 4.159 1.00 6.84 O ATOM 80 CB VAL A 5 -0.781 -5.336 2.195 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.927 -4.387 2.672 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.074 -4.714 1.172 1.00 9.13 C ATOM 0 H VAL A 5 0.586 -7.800 2.967 1.00 4.44 H new ATOM 0 HA VAL A 5 0.605 -4.958 3.830 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.245 -6.201 1.720 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.504 -4.052 1.810 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.581 -4.923 3.360 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.497 -3.523 3.179 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.541 -4.384 0.335 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.591 -3.856 1.602 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.807 -5.440 0.820 1.00 9.13 H new ATOM 92 N LYS A 6 -1.385 -5.908 5.387 1.00 6.04 N ATOM 93 CA LYS A 6 -2.456 -6.408 6.145 1.00 6.12 C ATOM 94 C LYS A 6 -3.598 -5.523 6.015 1.00 6.57 C ATOM 95 O LYS A 6 -3.406 -4.380 5.593 1.00 5.76 O ATOM 96 CB LYS A 6 -2.124 -6.692 7.641 1.00 7.45 C ATOM 97 CG LYS A 6 -1.228 -7.936 7.854 1.00 11.12 C ATOM 98 CD LYS A 6 -1.528 -8.794 9.104 1.00 14.54 C ATOM 99 CE LYS A 6 -0.355 -9.694 9.507 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.019 -10.725 8.500 1.00 20.55 N ATOM 0 H LYS A 6 -1.047 -4.999 5.704 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.692 -7.389 5.732 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.627 -5.820 8.066 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -3.055 -6.827 8.191 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.314 -8.573 6.974 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.191 -7.605 7.908 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.778 -8.137 9.937 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.404 -9.413 8.912 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.523 -9.073 9.684 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.594 -10.185 10.450 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.211 -11.618 8.981 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.832 -10.872 7.869 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.800 -10.411 7.942 1.00 20.55 H new ATOM 114 N THR A 7 -4.884 -5.961 6.304 1.00 7.41 N ATOM 115 CA THR A 7 -6.091 -5.201 6.175 1.00 7.48 C ATOM 116 C THR A 7 -6.929 -5.221 7.478 1.00 8.75 C ATOM 117 O THR A 7 -6.548 -5.826 8.500 1.00 8.58 O ATOM 118 CB THR A 7 -6.844 -5.816 5.031 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.410 -7.060 5.344 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.914 -5.988 3.798 1.00 9.17 C ATOM 0 H THR A 7 -5.060 -6.906 6.646 1.00 7.41 H new ATOM 0 HA THR A 7 -5.871 -4.150 5.989 1.00 7.48 H new ATOM 0 HB THR A 7 -7.659 -5.128 4.807 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.887 -7.408 4.562 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.476 -6.435 2.978 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.535 -5.014 3.489 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.078 -6.636 4.061 1.00 9.17 H new ATOM 128 N LEU A 8 -8.090 -4.407 7.507 1.00 9.84 N ATOM 129 CA LEU A 8 -8.860 -4.262 8.670 1.00 14.15 C ATOM 130 C LEU A 8 -9.400 -5.549 9.260 1.00 17.37 C ATOM 131 O LEU A 8 -9.357 -5.728 10.492 1.00 17.01 O ATOM 132 CB LEU A 8 -9.946 -3.198 8.530 1.00 16.63 C ATOM 133 CG LEU A 8 -9.614 -1.900 7.816 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.872 -1.222 7.287 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.918 -0.874 8.724 1.00 18.59 C ATOM 0 H LEU A 8 -8.438 -3.883 6.704 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.140 -3.907 9.408 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.789 -3.654 8.010 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.290 -2.944 9.533 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.944 -2.192 7.007 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.601 -0.295 6.781 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.375 -1.886 6.584 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.542 -0.999 8.117 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.707 0.032 8.155 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.569 -0.631 9.564 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.984 -1.293 9.098 1.00 18.59 H new ATOM 147 N THR A 9 -9.735 -6.528 8.381 1.00 18.33 N ATOM 148 CA THR A 9 -10.119 -7.956 8.661 1.00 19.24 C ATOM 149 C THR A 9 -8.977 -8.943 8.486 1.00 19.48 C ATOM 150 O THR A 9 -9.224 -10.160 8.475 1.00 23.14 O ATOM 151 CB THR A 9 -11.294 -8.436 7.845 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.170 -8.055 6.490 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.590 -7.855 8.436 1.00 19.70 C ATOM 0 H THR A 9 -9.748 -6.336 7.379 1.00 18.33 H new ATOM 0 HA THR A 9 -10.404 -7.932 9.713 1.00 19.24 H new ATOM 0 HB THR A 9 -11.321 -9.525 7.883 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.945 -8.381 5.986 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.443 -8.198 7.850 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.701 -8.188 9.468 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.546 -6.766 8.409 1.00 19.70 H new ATOM 161 N GLY A 10 -7.754 -8.454 8.482 1.00 19.43 N ATOM 162 CA GLY A 10 -6.612 -9.248 8.893 1.00 18.74 C ATOM 163 C GLY A 10 -5.857 -9.932 7.846 1.00 17.62 C ATOM 164 O GLY A 10 -4.966 -10.729 8.176 1.00 19.74 O ATOM 0 H GLY A 10 -7.523 -7.502 8.196 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.925 -8.596 9.432 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.961 -9.999 9.602 1.00 18.74 H new ATOM 168 N LYS A 11 -6.254 -9.789 6.577 1.00 13.56 N ATOM 169 CA LYS A 11 -5.616 -10.570 5.508 1.00 11.91 C ATOM 170 C LYS A 11 -4.238 -10.187 5.050 1.00 10.18 C ATOM 171 O LYS A 11 -4.004 -9.074 4.527 1.00 9.10 O ATOM 172 CB LYS A 11 -6.526 -10.610 4.238 1.00 13.43 C ATOM 173 CG LYS A 11 -6.102 -11.668 3.192 1.00 16.69 C ATOM 174 CD LYS A 11 -7.111 -11.744 1.990 1.00 17.92 C ATOM 175 CE LYS A 11 -6.498 -12.596 0.911 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.533 -12.827 -0.200 1.00 21.93 N ATOM 0 H LYS A 11 -6.994 -9.158 6.268 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.491 -11.533 6.002 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.553 -10.809 4.546 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.519 -9.627 3.768 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.107 -11.428 2.816 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.034 -12.645 3.671 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.060 -12.170 2.317 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.324 -10.745 1.610 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.613 -12.107 0.504 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.173 -13.550 1.325 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.047 -13.123 -1.071 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.199 -13.569 0.095 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.054 -11.945 -0.378 1.00 21.93 H new ATOM 190 N THR A 12 -3.349 -11.172 5.138 1.00 9.63 N ATOM 191 CA THR A 12 -2.064 -11.108 4.371 1.00 9.85 C ATOM 192 C THR A 12 -2.194 -11.069 2.862 1.00 11.66 C ATOM 193 O THR A 12 -2.648 -12.035 2.262 1.00 12.33 O ATOM 194 CB THR A 12 -1.161 -12.230 4.755 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.034 -12.291 6.150 1.00 10.91 O ATOM 196 CG2 THR A 12 0.293 -11.997 4.267 1.00 9.63 C ATOM 0 H THR A 12 -3.468 -12.009 5.709 1.00 9.63 H new ATOM 0 HA THR A 12 -1.641 -10.144 4.654 1.00 9.85 H new ATOM 0 HB THR A 12 -1.601 -13.125 4.315 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.440 -13.032 6.392 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.917 -12.838 4.568 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.302 -11.909 3.181 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.683 -11.080 4.709 1.00 9.63 H new ATOM 204 N ILE A 13 -1.719 -9.936 2.233 1.00 10.42 N ATOM 205 CA ILE A 13 -1.401 -9.800 0.821 1.00 11.84 C ATOM 206 C ILE A 13 0.081 -9.668 0.513 1.00 10.55 C ATOM 207 O ILE A 13 0.733 -8.721 0.991 1.00 11.92 O ATOM 208 CB ILE A 13 -2.199 -8.654 0.179 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.454 -8.149 0.977 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.471 -9.011 -1.274 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.070 -6.892 0.382 1.00 16.46 C ATOM 0 H ILE A 13 -1.551 -9.072 2.749 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.705 -10.746 0.372 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.577 -7.760 0.219 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.205 -8.939 1.000 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.166 -7.952 2.010 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.037 -8.208 -1.746 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.525 -9.145 -1.799 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.046 -9.936 -1.320 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.933 -6.593 0.977 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.332 -6.090 0.383 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.387 -7.092 -0.642 1.00 16.46 H new ATOM 223 N THR A 14 0.636 -10.581 -0.308 1.00 9.39 N ATOM 224 CA THR A 14 2.037 -10.743 -0.582 1.00 9.63 C ATOM 225 C THR A 14 2.328 -10.067 -1.876 1.00 11.20 C ATOM 226 O THR A 14 1.884 -10.488 -2.971 1.00 11.63 O ATOM 227 CB THR A 14 2.504 -12.197 -0.711 1.00 10.38 C ATOM 228 OG1 THR A 14 2.276 -12.871 0.440 1.00 16.30 O ATOM 229 CG2 THR A 14 4.022 -12.289 -0.864 1.00 11.66 C ATOM 0 H THR A 14 0.065 -11.255 -0.818 1.00 9.39 H new ATOM 0 HA THR A 14 2.567 -10.317 0.270 1.00 9.63 H new ATOM 0 HB THR A 14 1.968 -12.599 -1.571 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.878 -12.539 1.138 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.316 -13.335 -0.953 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.331 -11.748 -1.758 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.503 -11.850 0.010 1.00 11.66 H new ATOM 237 N LEU A 15 3.092 -8.983 -1.871 1.00 8.29 N ATOM 238 CA LEU A 15 3.368 -8.211 -3.091 1.00 9.03 C ATOM 239 C LEU A 15 4.811 -8.227 -3.554 1.00 8.59 C ATOM 240 O LEU A 15 5.697 -8.190 -2.767 1.00 7.79 O ATOM 241 CB LEU A 15 2.937 -6.785 -2.883 1.00 11.08 C ATOM 242 CG LEU A 15 1.517 -6.590 -2.400 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.350 -5.100 -1.999 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.413 -7.186 -3.331 1.00 15.27 C ATOM 0 H LEU A 15 3.538 -8.610 -1.033 1.00 8.29 H new ATOM 0 HA LEU A 15 2.799 -8.702 -3.880 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.612 -6.323 -2.163 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.058 -6.248 -3.824 1.00 11.08 H new ATOM 0 HG LEU A 15 1.348 -7.198 -1.511 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.333 -4.930 -1.646 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.055 -4.856 -1.205 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.544 -4.466 -2.864 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.569 -6.995 -2.899 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.474 -6.718 -4.314 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.563 -8.261 -3.431 1.00 15.27 H new ATOM 256 N GLU A 16 5.078 -8.346 -4.891 1.00 11.04 N ATOM 257 CA GLU A 16 6.369 -8.160 -5.462 1.00 11.50 C ATOM 258 C GLU A 16 6.501 -6.774 -6.023 1.00 10.13 C ATOM 259 O GLU A 16 5.764 -6.337 -6.879 1.00 9.83 O ATOM 260 CB GLU A 16 6.666 -9.229 -6.523 1.00 17.22 C ATOM 261 CG GLU A 16 8.088 -9.271 -7.135 1.00 23.33 C ATOM 262 CD GLU A 16 9.246 -9.294 -6.150 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.363 -10.207 -5.259 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.051 -8.318 -6.220 1.00 28.86 O ATOM 0 H GLU A 16 4.362 -8.579 -5.579 1.00 11.04 H new ATOM 0 HA GLU A 16 7.112 -8.275 -4.673 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.464 -10.204 -6.080 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.955 -9.096 -7.339 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.161 -10.154 -7.769 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.207 -8.402 -7.783 1.00 23.33 H new ATOM 271 N VAL A 17 7.487 -5.972 -5.606 1.00 8.99 N ATOM 272 CA VAL A 17 7.559 -4.535 -5.926 1.00 8.85 C ATOM 273 C VAL A 17 8.994 -4.142 -5.945 1.00 8.04 C ATOM 274 O VAL A 17 9.754 -4.742 -5.247 1.00 8.99 O ATOM 275 CB VAL A 17 6.866 -3.716 -4.789 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.321 -3.860 -5.065 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.241 -4.244 -3.354 1.00 10.54 C ATOM 0 H VAL A 17 8.264 -6.300 -5.033 1.00 8.99 H new ATOM 0 HA VAL A 17 7.074 -4.343 -6.883 1.00 8.85 H new ATOM 0 HB VAL A 17 7.193 -2.676 -4.799 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.763 -3.311 -4.307 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.088 -3.456 -6.050 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.042 -4.913 -5.029 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.734 -3.641 -2.601 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.930 -5.284 -3.256 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.319 -4.173 -3.210 1.00 10.54 H new ATOM 287 N GLU A 18 9.377 -3.136 -6.731 1.00 7.29 N ATOM 288 CA GLU A 18 10.687 -2.593 -6.643 1.00 7.08 C ATOM 289 C GLU A 18 10.651 -1.402 -5.649 1.00 6.45 C ATOM 290 O GLU A 18 9.678 -0.752 -5.495 1.00 5.28 O ATOM 291 CB GLU A 18 11.271 -2.157 -8.061 1.00 10.28 C ATOM 292 CG GLU A 18 11.678 -3.359 -8.881 1.00 12.65 C ATOM 293 CD GLU A 18 12.554 -4.349 -8.125 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.615 -3.925 -7.610 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.207 -5.563 -8.105 1.00 18.17 O ATOM 0 H GLU A 18 8.780 -2.695 -7.431 1.00 7.29 H new ATOM 0 HA GLU A 18 11.365 -3.365 -6.279 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.521 -1.581 -8.604 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.132 -1.504 -7.917 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.781 -3.872 -9.227 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.212 -3.018 -9.768 1.00 12.65 H new ATOM 302 N PRO A 19 11.689 -1.003 -5.027 1.00 7.24 N ATOM 303 CA PRO A 19 11.738 0.219 -4.223 1.00 7.07 C ATOM 304 C PRO A 19 11.376 1.491 -4.914 1.00 6.65 C ATOM 305 O PRO A 19 11.143 2.489 -4.301 1.00 6.37 O ATOM 306 CB PRO A 19 13.263 0.335 -3.817 1.00 7.61 C ATOM 307 CG PRO A 19 13.631 -1.145 -3.665 1.00 8.16 C ATOM 308 CD PRO A 19 12.945 -1.731 -4.870 1.00 7.49 C ATOM 0 HA PRO A 19 11.007 0.122 -3.420 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.858 0.833 -4.583 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.403 0.893 -2.891 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.709 -1.307 -3.683 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.261 -1.569 -2.732 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.567 -1.628 -5.759 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.761 -2.796 -4.732 1.00 7.49 H new ATOM 316 N SER A 20 11.347 1.522 -6.247 1.00 6.80 N ATOM 317 CA SER A 20 11.106 2.672 -7.031 1.00 6.28 C ATOM 318 C SER A 20 9.686 2.633 -7.651 1.00 8.45 C ATOM 319 O SER A 20 9.364 3.390 -8.562 1.00 7.26 O ATOM 320 CB SER A 20 12.057 2.733 -8.288 1.00 8.57 C ATOM 321 OG SER A 20 12.042 1.526 -9.056 1.00 11.13 O ATOM 0 H SER A 20 11.503 0.687 -6.812 1.00 6.80 H new ATOM 0 HA SER A 20 11.256 3.514 -6.356 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.758 3.566 -8.924 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.076 2.935 -7.957 1.00 8.57 H new ATOM 0 HG SER A 20 12.646 1.618 -9.822 1.00 11.13 H new ATOM 327 N ASP A 21 8.831 1.721 -7.146 1.00 7.50 N ATOM 328 CA ASP A 21 7.428 1.588 -7.499 1.00 7.70 C ATOM 329 C ASP A 21 6.670 2.571 -6.559 1.00 7.08 C ATOM 330 O ASP A 21 6.891 2.709 -5.376 1.00 8.11 O ATOM 331 CB ASP A 21 6.921 0.132 -7.212 1.00 11.00 C ATOM 332 CG ASP A 21 7.287 -0.705 -8.428 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.733 -0.140 -9.477 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.167 -1.961 -8.343 1.00 14.36 O ATOM 0 H ASP A 21 9.125 1.034 -6.452 1.00 7.50 H new ATOM 0 HA ASP A 21 7.268 1.799 -8.556 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.386 -0.269 -6.312 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.844 0.123 -7.046 1.00 11.00 H new ATOM 339 N THR A 22 5.804 3.402 -7.146 1.00 5.37 N ATOM 340 CA THR A 22 4.871 4.270 -6.493 1.00 6.01 C ATOM 341 C THR A 22 3.861 3.502 -5.746 1.00 8.01 C ATOM 342 O THR A 22 3.488 2.335 -5.952 1.00 8.11 O ATOM 343 CB THR A 22 4.180 5.310 -7.402 1.00 8.92 C ATOM 344 OG1 THR A 22 3.473 4.694 -8.466 1.00 10.22 O ATOM 345 CG2 THR A 22 5.264 6.287 -7.972 1.00 9.65 C ATOM 0 H THR A 22 5.748 3.477 -8.162 1.00 5.37 H new ATOM 0 HA THR A 22 5.487 4.851 -5.806 1.00 6.01 H new ATOM 0 HB THR A 22 3.452 5.860 -6.805 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.048 5.383 -9.018 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.786 7.026 -8.615 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.766 6.794 -7.148 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.995 5.722 -8.550 1.00 9.65 H new ATOM 353 N ILE A 23 3.354 4.237 -4.707 1.00 8.32 N ATOM 354 CA ILE A 23 2.274 3.740 -3.799 1.00 9.92 C ATOM 355 C ILE A 23 0.977 3.608 -4.559 1.00 10.01 C ATOM 356 O ILE A 23 0.204 2.699 -4.312 1.00 8.71 O ATOM 357 CB ILE A 23 2.199 4.681 -2.557 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.283 4.519 -1.501 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.790 4.860 -1.904 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.670 4.187 -2.036 1.00 12.30 C ATOM 0 H ILE A 23 3.678 5.177 -4.480 1.00 8.32 H new ATOM 0 HA ILE A 23 2.493 2.739 -3.428 1.00 9.92 H new ATOM 0 HB ILE A 23 2.422 5.624 -3.057 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.346 5.442 -0.924 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.980 3.732 -0.811 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.867 5.535 -1.052 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.100 5.278 -2.637 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.419 3.892 -1.567 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.368 4.093 -1.204 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.632 3.247 -2.586 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.004 4.984 -2.701 1.00 12.30 H new ATOM 372 N GLU A 24 0.711 4.465 -5.567 1.00 9.54 N ATOM 373 CA GLU A 24 -0.326 4.369 -6.554 1.00 11.81 C ATOM 374 C GLU A 24 -0.217 3.015 -7.381 1.00 11.14 C ATOM 375 O GLU A 24 -1.203 2.311 -7.544 1.00 10.62 O ATOM 376 CB GLU A 24 -0.142 5.556 -7.522 1.00 19.24 C ATOM 377 CG GLU A 24 -0.914 5.489 -8.882 1.00 27.76 C ATOM 378 CD GLU A 24 -1.011 6.839 -9.617 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.035 7.378 -10.075 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.083 7.500 -9.579 1.00 36.51 O ATOM 0 H GLU A 24 1.277 5.303 -5.701 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.299 4.385 -6.063 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.446 6.466 -7.004 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.921 5.654 -7.740 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.420 4.768 -9.533 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.921 5.115 -8.698 1.00 27.76 H new ATOM 387 N ASN A 25 0.984 2.699 -7.848 1.00 9.43 N ATOM 388 CA ASN A 25 1.222 1.413 -8.480 1.00 10.96 C ATOM 389 C ASN A 25 1.033 0.135 -7.649 1.00 9.68 C ATOM 390 O ASN A 25 0.664 -0.935 -8.103 1.00 9.33 O ATOM 391 CB ASN A 25 2.612 1.514 -9.103 1.00 16.78 C ATOM 392 CG ASN A 25 3.078 0.293 -9.925 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.032 -0.339 -9.502 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.389 -0.114 -11.037 1.00 24.70 N ATOM 0 H ASN A 25 1.799 3.310 -7.801 1.00 9.43 H new ATOM 0 HA ASN A 25 0.424 1.260 -9.207 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.636 2.392 -9.749 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.334 1.686 -8.305 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.671 -0.962 -11.530 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.594 0.431 -11.372 1.00 24.70 H new ATOM 401 N VAL A 26 1.306 0.223 -6.303 1.00 6.52 N ATOM 402 CA VAL A 26 1.039 -0.746 -5.251 1.00 5.53 C ATOM 403 C VAL A 26 -0.395 -0.905 -4.909 1.00 4.42 C ATOM 404 O VAL A 26 -0.927 -1.986 -4.770 1.00 3.40 O ATOM 405 CB VAL A 26 1.871 -0.357 -4.013 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.700 -1.308 -2.796 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.344 -0.551 -4.329 1.00 8.12 C ATOM 0 H VAL A 26 1.757 1.056 -5.925 1.00 6.52 H new ATOM 0 HA VAL A 26 1.334 -1.726 -5.626 1.00 5.53 H new ATOM 0 HB VAL A 26 1.544 0.656 -3.780 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.321 -0.959 -1.971 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.655 -1.317 -2.485 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.003 -2.317 -3.077 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.942 -0.278 -3.459 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.527 -1.595 -4.582 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.622 0.081 -5.172 1.00 8.12 H new ATOM 417 N LYS A 27 -1.126 0.228 -4.845 1.00 2.64 N ATOM 418 CA LYS A 27 -2.627 0.102 -4.702 1.00 4.14 C ATOM 419 C LYS A 27 -3.185 -0.499 -5.969 1.00 5.58 C ATOM 420 O LYS A 27 -4.153 -1.240 -5.880 1.00 4.11 O ATOM 421 CB LYS A 27 -3.221 1.513 -4.519 1.00 3.97 C ATOM 422 CG LYS A 27 -2.858 2.143 -3.118 1.00 7.45 C ATOM 423 CD LYS A 27 -3.531 3.538 -2.946 1.00 9.02 C ATOM 424 CE LYS A 27 -3.427 4.586 -4.064 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.230 5.725 -3.654 1.00 15.47 N ATOM 0 H LYS A 27 -0.757 1.178 -4.884 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.876 -0.527 -3.847 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.855 2.164 -5.313 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.305 1.464 -4.622 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.184 1.476 -2.319 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.776 2.243 -3.029 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.591 3.365 -2.762 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.119 3.987 -2.042 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.390 4.882 -4.220 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.788 4.179 -5.009 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.055 6.523 -4.297 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.238 5.469 -3.686 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.974 6.000 -2.684 1.00 15.47 H new ATOM 439 N ALA A 28 -2.671 -0.143 -7.150 1.00 6.61 N ATOM 440 CA ALA A 28 -3.000 -0.824 -8.359 1.00 7.74 C ATOM 441 C ALA A 28 -2.699 -2.331 -8.413 1.00 9.17 C ATOM 442 O ALA A 28 -3.432 -3.109 -8.970 1.00 11.45 O ATOM 443 CB ALA A 28 -2.342 -0.170 -9.607 1.00 7.68 C ATOM 0 H ALA A 28 -2.016 0.630 -7.272 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.085 -0.719 -8.372 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.624 -0.726 -10.501 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.682 0.861 -9.699 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.258 -0.186 -9.497 1.00 7.68 H new ATOM 449 N LYS A 29 -1.624 -2.787 -7.775 1.00 8.96 N ATOM 450 CA LYS A 29 -1.310 -4.198 -7.689 1.00 7.90 C ATOM 451 C LYS A 29 -2.213 -4.965 -6.770 1.00 6.92 C ATOM 452 O LYS A 29 -2.465 -6.117 -6.993 1.00 6.87 O ATOM 453 CB LYS A 29 0.219 -4.308 -7.248 1.00 10.28 C ATOM 454 CG LYS A 29 0.888 -5.697 -7.204 1.00 14.94 C ATOM 455 CD LYS A 29 2.445 -5.570 -7.474 1.00 19.69 C ATOM 456 CE LYS A 29 2.719 -5.486 -8.976 1.00 22.63 C ATOM 457 NZ LYS A 29 4.165 -5.365 -9.101 1.00 24.98 N ATOM 0 H LYS A 29 -0.950 -2.183 -7.305 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.474 -4.660 -8.663 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.802 -3.684 -7.925 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.307 -3.869 -6.254 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.718 -6.159 -6.232 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.435 -6.349 -7.951 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.836 -4.683 -6.976 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.966 -6.429 -7.050 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.353 -6.374 -9.492 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.213 -4.628 -9.420 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.487 -5.897 -9.934 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.421 -4.363 -9.210 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.620 -5.748 -8.248 1.00 24.98 H new ATOM 471 N ILE A 30 -2.638 -4.295 -5.702 1.00 4.57 N ATOM 472 CA ILE A 30 -3.570 -4.765 -4.699 1.00 5.58 C ATOM 473 C ILE A 30 -4.932 -4.791 -5.179 1.00 7.26 C ATOM 474 O ILE A 30 -5.673 -5.714 -4.934 1.00 9.46 O ATOM 475 CB ILE A 30 -3.455 -3.980 -3.458 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.060 -4.179 -2.804 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.530 -4.344 -2.318 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.796 -3.096 -1.765 1.00 2.00 C ATOM 0 H ILE A 30 -2.315 -3.347 -5.508 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.298 -5.796 -4.475 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.630 -2.956 -3.789 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.009 -5.161 -2.334 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.286 -4.152 -3.571 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.363 -3.713 -1.445 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.537 -4.176 -2.700 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.420 -5.391 -2.035 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.814 -3.252 -1.318 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.825 -2.117 -2.244 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.560 -3.143 -0.989 1.00 2.00 H new ATOM 490 N GLN A 31 -5.302 -3.854 -6.092 1.00 7.06 N ATOM 491 CA GLN A 31 -6.482 -4.089 -6.894 1.00 8.67 C ATOM 492 C GLN A 31 -6.439 -5.434 -7.744 1.00 10.90 C ATOM 493 O GLN A 31 -7.404 -6.209 -7.802 1.00 9.63 O ATOM 494 CB GLN A 31 -6.693 -2.852 -7.863 1.00 9.12 C ATOM 495 CG GLN A 31 -8.036 -3.029 -8.661 1.00 10.76 C ATOM 496 CD GLN A 31 -8.351 -1.690 -9.427 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.482 -1.211 -9.376 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.414 -1.131 -10.237 1.00 14.76 N ATOM 0 H GLN A 31 -4.813 -2.977 -6.270 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.315 -4.204 -6.201 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.720 -1.927 -7.287 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.855 -2.773 -8.555 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.950 -3.856 -9.366 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.850 -3.275 -7.979 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.475 -1.527 -10.280 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.649 -0.315 -10.802 1.00 14.76 H new ATOM 507 N ASP A 32 -5.348 -5.709 -8.380 1.00 10.93 N ATOM 508 CA ASP A 32 -5.100 -6.845 -9.288 1.00 14.01 C ATOM 509 C ASP A 32 -5.290 -8.122 -8.399 1.00 14.04 C ATOM 510 O ASP A 32 -5.976 -9.104 -8.746 1.00 13.39 O ATOM 511 CB ASP A 32 -3.693 -6.671 -9.951 1.00 18.01 C ATOM 512 CG ASP A 32 -3.634 -7.311 -11.269 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.435 -8.560 -11.294 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.893 -6.631 -12.295 1.00 25.17 O ATOM 0 H ASP A 32 -4.524 -5.114 -8.289 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.781 -6.919 -10.136 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.466 -5.610 -10.051 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.929 -7.101 -9.303 1.00 18.01 H new ATOM 519 N LYS A 33 -4.643 -8.181 -7.206 1.00 14.22 N ATOM 520 CA LYS A 33 -4.795 -9.209 -6.229 1.00 14.00 C ATOM 521 C LYS A 33 -6.208 -9.356 -5.679 1.00 12.37 C ATOM 522 O LYS A 33 -6.788 -10.408 -5.754 1.00 12.17 O ATOM 523 CB LYS A 33 -3.876 -8.830 -5.036 1.00 18.62 C ATOM 524 CG LYS A 33 -2.382 -9.019 -5.340 1.00 24.00 C ATOM 525 CD LYS A 33 -1.967 -10.470 -5.617 1.00 27.61 C ATOM 526 CE LYS A 33 -0.441 -10.782 -5.808 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.200 -12.240 -6.030 1.00 30.06 N ATOM 0 H LYS A 33 -3.978 -7.464 -6.918 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.546 -10.154 -6.712 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.056 -7.790 -4.763 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.144 -9.438 -4.172 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.120 -8.408 -6.204 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.802 -8.643 -4.497 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.332 -11.083 -4.793 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.489 -10.800 -6.515 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.057 -10.216 -6.657 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.111 -10.451 -4.928 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.819 -12.409 -6.152 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.544 -12.778 -5.209 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.707 -12.550 -6.884 1.00 30.06 H new ATOM 541 N GLU A 34 -6.788 -8.309 -5.113 1.00 10.11 N ATOM 542 CA GLU A 34 -7.928 -8.471 -4.231 1.00 10.07 C ATOM 543 C GLU A 34 -9.187 -7.828 -4.698 1.00 9.32 C ATOM 544 O GLU A 34 -10.216 -8.044 -4.054 1.00 11.61 O ATOM 545 CB GLU A 34 -7.721 -7.915 -2.821 1.00 14.77 C ATOM 546 CG GLU A 34 -6.628 -8.683 -2.111 1.00 18.75 C ATOM 547 CD GLU A 34 -6.999 -10.184 -1.816 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.076 -10.427 -1.205 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.185 -11.060 -2.179 1.00 25.19 O ATOM 0 H GLU A 34 -6.488 -7.344 -5.249 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.019 -9.557 -4.231 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.458 -6.859 -2.874 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.650 -7.984 -2.255 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.723 -8.654 -2.718 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.397 -8.183 -1.170 1.00 18.75 H new ATOM 556 N GLY A 35 -9.120 -7.035 -5.739 1.00 7.22 N ATOM 557 CA GLY A 35 -10.289 -6.391 -6.392 1.00 6.29 C ATOM 558 C GLY A 35 -10.813 -5.138 -5.740 1.00 6.93 C ATOM 559 O GLY A 35 -11.822 -4.504 -6.164 1.00 7.41 O ATOM 0 H GLY A 35 -8.235 -6.797 -6.187 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.018 -6.153 -7.421 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.100 -7.118 -6.436 1.00 6.29 H new ATOM 563 N ILE A 36 -10.160 -4.675 -4.628 1.00 5.86 N ATOM 564 CA ILE A 36 -10.556 -3.538 -3.793 1.00 6.07 C ATOM 565 C ILE A 36 -10.125 -2.244 -4.579 1.00 6.36 C ATOM 566 O ILE A 36 -8.961 -2.110 -4.960 1.00 6.18 O ATOM 567 CB ILE A 36 -9.733 -3.583 -2.549 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.827 -4.935 -1.804 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.244 -2.453 -1.674 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.939 -5.096 -0.586 1.00 9.49 C ATOM 0 H ILE A 36 -9.306 -5.119 -4.290 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.622 -3.553 -3.564 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.678 -3.472 -2.799 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.862 -5.084 -1.495 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.588 -5.731 -2.509 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.680 -2.431 -0.742 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.120 -1.504 -2.196 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.300 -2.611 -1.455 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.094 -6.083 -0.151 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.895 -4.989 -0.880 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.189 -4.332 0.150 1.00 9.49 H new ATOM 582 N PRO A 37 -10.959 -1.285 -4.932 1.00 8.65 N ATOM 583 CA PRO A 37 -10.541 -0.100 -5.685 1.00 9.18 C ATOM 584 C PRO A 37 -9.335 0.703 -5.216 1.00 9.85 C ATOM 585 O PRO A 37 -9.109 0.815 -4.024 1.00 8.51 O ATOM 586 CB PRO A 37 -11.792 0.802 -5.679 1.00 11.42 C ATOM 587 CG PRO A 37 -12.926 -0.179 -5.636 1.00 9.27 C ATOM 588 CD PRO A 37 -12.423 -1.414 -4.900 1.00 8.33 C ATOM 0 HA PRO A 37 -10.184 -0.455 -6.652 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.803 1.468 -4.816 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.838 1.431 -6.568 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.787 0.250 -5.124 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.250 -0.437 -6.644 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.797 -1.447 -3.877 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.752 -2.330 -5.390 1.00 8.33 H new ATOM 596 N PRO A 38 -8.544 1.417 -6.053 1.00 8.71 N ATOM 597 CA PRO A 38 -7.332 2.035 -5.609 1.00 9.08 C ATOM 598 C PRO A 38 -7.624 3.334 -4.908 1.00 9.28 C ATOM 599 O PRO A 38 -6.864 3.829 -4.095 1.00 6.50 O ATOM 600 CB PRO A 38 -6.472 2.365 -6.864 1.00 10.31 C ATOM 601 CG PRO A 38 -7.587 2.530 -7.920 1.00 10.81 C ATOM 602 CD PRO A 38 -8.616 1.484 -7.547 1.00 12.00 C ATOM 0 HA PRO A 38 -6.819 1.359 -4.925 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.881 3.272 -6.737 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.776 1.564 -7.115 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -8.013 3.533 -7.895 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -7.206 2.371 -8.929 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.613 1.767 -7.886 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.387 0.520 -8.001 1.00 12.00 H new ATOM 610 N ASP A 39 -8.830 3.883 -5.121 1.00 11.20 N ATOM 611 CA ASP A 39 -9.289 5.124 -4.516 1.00 14.96 C ATOM 612 C ASP A 39 -9.607 4.975 -3.037 1.00 13.99 C ATOM 613 O ASP A 39 -9.290 5.889 -2.211 1.00 13.75 O ATOM 614 CB ASP A 39 -10.591 5.501 -5.273 1.00 24.16 C ATOM 615 CG ASP A 39 -10.295 5.387 -6.759 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.662 6.366 -7.268 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.525 4.346 -7.372 1.00 35.55 O ATOM 0 H ASP A 39 -9.524 3.458 -5.736 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.507 5.880 -4.590 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.407 4.835 -4.991 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.904 6.514 -5.020 1.00 24.16 H new ATOM 622 N GLN A 40 -10.221 3.814 -2.671 1.00 11.60 N ATOM 623 CA GLN A 40 -10.487 3.517 -1.312 1.00 10.76 C ATOM 624 C GLN A 40 -9.240 3.291 -0.469 1.00 8.01 C ATOM 625 O GLN A 40 -9.162 3.678 0.686 1.00 8.96 O ATOM 626 CB GLN A 40 -11.422 2.317 -1.164 1.00 11.14 C ATOM 627 CG GLN A 40 -12.875 2.547 -1.726 1.00 14.85 C ATOM 628 CD GLN A 40 -13.739 1.288 -1.432 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.644 0.740 -0.322 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.784 0.984 -2.253 1.00 18.16 N ATOM 0 H GLN A 40 -10.525 3.096 -3.329 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.976 4.413 -0.930 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.979 1.462 -1.676 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.492 2.055 -0.108 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.322 3.427 -1.263 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.838 2.735 -2.799 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.863 1.433 -3.165 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.487 0.307 -1.955 1.00 18.16 H new ATOM 639 N GLN A 41 -8.289 2.581 -1.075 1.00 6.52 N ATOM 640 CA GLN A 41 -7.045 2.141 -0.334 1.00 3.87 C ATOM 641 C GLN A 41 -6.192 3.302 0.160 1.00 4.79 C ATOM 642 O GLN A 41 -5.675 4.034 -0.710 1.00 6.34 O ATOM 643 CB GLN A 41 -6.142 1.231 -1.230 1.00 4.20 C ATOM 644 CG GLN A 41 -6.716 -0.091 -1.652 1.00 3.20 C ATOM 645 CD GLN A 41 -5.660 -0.888 -2.443 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.534 -1.064 -1.973 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.950 -1.280 -3.732 1.00 7.13 N ATOM 0 H GLN A 41 -8.326 2.290 -2.052 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.414 1.589 0.530 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.882 1.790 -2.129 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.213 1.041 -0.693 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.032 -0.657 -0.776 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.602 0.066 -2.267 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.884 -1.130 -4.113 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.230 -1.720 -4.305 1.00 7.13 H new ATOM 656 N ARG A 42 -5.974 3.356 1.482 1.00 5.73 N ATOM 657 CA ARG A 42 -4.984 4.206 2.092 1.00 6.97 C ATOM 658 C ARG A 42 -3.926 3.318 2.757 1.00 7.15 C ATOM 659 O ARG A 42 -4.191 2.629 3.754 1.00 7.33 O ATOM 660 CB ARG A 42 -5.714 5.151 3.062 1.00 13.23 C ATOM 661 CG ARG A 42 -6.756 6.162 2.453 1.00 21.27 C ATOM 662 CD ARG A 42 -7.460 6.785 3.739 1.00 26.14 C ATOM 663 NE ARG A 42 -8.371 7.865 3.224 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.444 8.422 3.880 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.117 7.860 4.873 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.864 9.576 3.399 1.00 36.39 N ATOM 0 H ARG A 42 -6.498 2.795 2.154 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.454 4.830 1.372 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.232 4.539 3.800 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.961 5.728 3.599 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.268 6.928 1.851 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.474 5.658 1.806 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.022 6.026 4.284 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.722 7.192 4.430 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.172 8.222 2.290 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.850 6.936 5.211 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.902 8.352 5.299 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.397 9.993 2.594 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.656 10.051 3.832 1.00 36.39 H new ATOM 680 N LEU A 43 -2.728 3.329 2.193 1.00 4.65 N ATOM 681 CA LEU A 43 -1.614 2.585 2.761 1.00 3.51 C ATOM 682 C LEU A 43 -0.947 3.299 3.929 1.00 5.56 C ATOM 683 O LEU A 43 -0.745 4.469 3.862 1.00 4.19 O ATOM 684 CB LEU A 43 -0.542 2.205 1.680 1.00 3.74 C ATOM 685 CG LEU A 43 -1.128 1.319 0.519 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.246 1.203 -0.744 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.590 -0.085 1.002 1.00 6.41 C ATOM 0 H LEU A 43 -2.502 3.845 1.343 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.056 1.667 3.149 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.121 3.117 1.257 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.277 1.670 2.161 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.006 1.883 0.205 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.744 0.571 -1.479 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.085 2.194 -1.168 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.714 0.762 -0.478 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.984 -0.649 0.157 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.742 -0.619 1.431 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.368 0.028 1.757 1.00 6.41 H new ATOM 699 N ILE A 44 -0.685 2.617 5.015 1.00 4.58 N ATOM 700 CA ILE A 44 -0.132 3.062 6.289 1.00 5.55 C ATOM 701 C ILE A 44 1.171 2.306 6.505 1.00 5.46 C ATOM 702 O ILE A 44 1.266 1.097 6.274 1.00 6.04 O ATOM 703 CB ILE A 44 -1.149 2.913 7.416 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.590 3.413 7.214 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.531 3.339 8.717 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.681 4.926 6.968 1.00 13.90 C ATOM 0 H ILE A 44 -0.874 1.615 5.039 1.00 4.58 H new ATOM 0 HA ILE A 44 0.093 4.129 6.280 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.363 1.844 7.422 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.034 2.887 6.369 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.182 3.159 8.094 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.261 3.231 9.519 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.337 2.714 8.929 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.220 4.381 8.648 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.725 5.211 6.834 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.266 5.459 7.823 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.117 5.183 6.072 1.00 13.90 H new ATOM 718 N PHE A 45 2.254 2.975 6.887 1.00 6.75 N ATOM 719 CA PHE A 45 3.501 2.393 7.288 1.00 4.70 C ATOM 720 C PHE A 45 4.204 3.380 8.108 1.00 6.34 C ATOM 721 O PHE A 45 4.299 4.567 7.720 1.00 5.45 O ATOM 722 CB PHE A 45 4.380 1.978 6.035 1.00 5.51 C ATOM 723 CG PHE A 45 5.560 1.210 6.428 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.498 -0.031 7.075 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.800 1.905 6.499 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.583 -0.508 7.818 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.931 1.383 7.141 1.00 6.64 C ATOM 728 CZ PHE A 45 7.784 0.155 7.800 1.00 6.84 C ATOM 0 H PHE A 45 2.271 3.994 6.922 1.00 6.75 H new ATOM 0 HA PHE A 45 3.317 1.481 7.856 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.775 1.388 5.347 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.692 2.874 5.498 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.601 -0.627 6.999 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.873 2.879 6.037 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.474 -1.405 8.410 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.876 1.905 7.128 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.635 -0.279 8.305 1.00 6.84 H new ATOM 738 N ALA A 46 4.736 2.933 9.263 1.00 6.53 N ATOM 739 CA ALA A 46 5.415 3.652 10.308 1.00 7.15 C ATOM 740 C ALA A 46 4.507 4.815 10.799 1.00 9.00 C ATOM 741 O ALA A 46 4.957 5.971 10.910 1.00 11.15 O ATOM 742 CB ALA A 46 6.832 4.119 9.861 1.00 8.99 C ATOM 0 H ALA A 46 4.682 1.940 9.492 1.00 6.53 H new ATOM 0 HA ALA A 46 5.592 2.988 11.154 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.312 4.658 10.678 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.435 3.250 9.596 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.742 4.776 8.996 1.00 8.99 H new ATOM 748 N GLY A 47 3.224 4.483 11.111 1.00 9.35 N ATOM 749 CA GLY A 47 2.279 5.392 11.837 1.00 11.68 C ATOM 750 C GLY A 47 1.640 6.421 10.978 1.00 11.14 C ATOM 751 O GLY A 47 0.897 7.293 11.460 1.00 13.93 O ATOM 0 H GLY A 47 2.812 3.582 10.869 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.499 4.789 12.303 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.819 5.891 12.641 1.00 11.68 H new ATOM 755 N LYS A 48 1.989 6.543 9.690 1.00 10.47 N ATOM 756 CA LYS A 48 1.633 7.676 8.891 1.00 8.82 C ATOM 757 C LYS A 48 1.121 7.198 7.590 1.00 7.68 C ATOM 758 O LYS A 48 1.441 6.147 6.979 1.00 6.47 O ATOM 759 CB LYS A 48 2.732 8.723 8.661 1.00 9.74 C ATOM 760 CG LYS A 48 4.040 8.095 8.127 1.00 14.14 C ATOM 761 CD LYS A 48 5.274 9.045 8.222 1.00 16.32 C ATOM 762 CE LYS A 48 6.104 8.934 9.508 1.00 20.04 C ATOM 763 NZ LYS A 48 7.251 9.840 9.722 1.00 23.92 N ATOM 0 H LYS A 48 2.531 5.840 9.188 1.00 10.47 H new ATOM 0 HA LYS A 48 0.876 8.206 9.469 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.375 9.471 7.953 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.937 9.243 9.597 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.250 7.183 8.686 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.895 7.804 7.086 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.927 8.848 7.372 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.926 10.073 8.124 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.422 9.069 10.348 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.481 7.913 9.564 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.696 9.627 10.638 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.946 9.706 8.960 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.920 10.826 9.719 1.00 23.92 H new ATOM 777 N GLN A 49 0.173 7.936 7.049 1.00 8.89 N ATOM 778 CA GLN A 49 -0.468 7.609 5.803 1.00 7.18 C ATOM 779 C GLN A 49 0.462 7.933 4.604 1.00 8.23 C ATOM 780 O GLN A 49 0.913 9.095 4.442 1.00 9.70 O ATOM 781 CB GLN A 49 -1.830 8.364 5.740 1.00 11.67 C ATOM 782 CG GLN A 49 -2.676 8.161 4.447 1.00 15.82 C ATOM 783 CD GLN A 49 -3.887 9.071 4.370 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.005 9.890 3.442 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.712 9.109 5.410 1.00 20.67 N ATOM 0 H GLN A 49 -0.176 8.794 7.475 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.667 6.539 5.742 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.432 8.054 6.594 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.635 9.430 5.857 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.043 8.336 3.577 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.007 7.124 4.397 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.609 8.434 6.168 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.449 9.813 5.451 1.00 20.67 H new ATOM 794 N LEU A 50 0.454 7.019 3.591 1.00 6.51 N ATOM 795 CA LEU A 50 1.301 7.078 2.425 1.00 7.41 C ATOM 796 C LEU A 50 0.629 7.868 1.327 1.00 8.27 C ATOM 797 O LEU A 50 -0.618 7.948 1.168 1.00 8.34 O ATOM 798 CB LEU A 50 1.703 5.683 1.931 1.00 7.13 C ATOM 799 CG LEU A 50 2.427 4.718 2.932 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.089 3.587 2.126 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.510 5.395 3.795 1.00 9.11 C ATOM 0 H LEU A 50 -0.168 6.211 3.590 1.00 6.51 H new ATOM 0 HA LEU A 50 2.220 7.588 2.712 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.801 5.182 1.581 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.353 5.812 1.065 1.00 7.13 H new ATOM 0 HG LEU A 50 1.663 4.354 3.618 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.598 2.905 2.807 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.326 3.042 1.570 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.812 4.012 1.430 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.960 4.657 4.459 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.279 5.818 3.148 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.058 6.189 4.389 1.00 9.11 H new ATOM 813 N GLU A 51 1.402 8.457 0.473 1.00 9.43 N ATOM 814 CA GLU A 51 1.027 9.362 -0.599 1.00 11.90 C ATOM 815 C GLU A 51 1.245 8.595 -1.934 1.00 11.49 C ATOM 816 O GLU A 51 2.170 7.851 -2.119 1.00 9.88 O ATOM 817 CB GLU A 51 1.849 10.736 -0.564 1.00 16.56 C ATOM 818 CG GLU A 51 1.421 11.492 0.672 1.00 26.06 C ATOM 819 CD GLU A 51 1.813 12.927 0.538 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.042 13.223 0.496 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.925 13.813 0.520 1.00 32.13 O ATOM 0 H GLU A 51 2.411 8.311 0.500 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.016 9.658 -0.486 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.921 10.541 -0.541 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.651 11.324 -1.460 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.342 11.410 0.807 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.887 11.058 1.557 1.00 26.06 H new ATOM 828 N ASP A 52 0.301 8.775 -2.920 1.00 12.71 N ATOM 829 CA ASP A 52 0.264 8.103 -4.240 1.00 16.56 C ATOM 830 C ASP A 52 1.527 8.348 -5.064 1.00 15.83 C ATOM 831 O ASP A 52 2.114 7.411 -5.585 1.00 17.21 O ATOM 832 CB ASP A 52 -0.904 8.663 -5.092 1.00 21.05 C ATOM 833 CG ASP A 52 -2.174 8.343 -4.407 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.393 8.877 -3.285 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.015 7.572 -5.023 1.00 25.82 O ATOM 0 H ASP A 52 -0.479 9.421 -2.797 1.00 12.71 H new ATOM 0 HA ASP A 52 0.157 7.040 -4.024 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.801 9.741 -5.216 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.890 8.225 -6.090 1.00 21.05 H new ATOM 840 N GLY A 53 1.996 9.617 -5.174 1.00 15.00 N ATOM 841 CA GLY A 53 2.954 10.111 -6.135 1.00 11.77 C ATOM 842 C GLY A 53 4.418 9.733 -5.744 1.00 11.10 C ATOM 843 O GLY A 53 5.415 9.935 -6.466 1.00 11.25 O ATOM 0 H GLY A 53 1.680 10.352 -4.542 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.724 9.703 -7.119 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.867 11.195 -6.211 1.00 11.77 H new ATOM 847 N ARG A 54 4.621 9.155 -4.504 1.00 8.53 N ATOM 848 CA ARG A 54 5.941 8.843 -4.036 1.00 9.05 C ATOM 849 C ARG A 54 6.237 7.370 -4.212 1.00 8.96 C ATOM 850 O ARG A 54 5.337 6.625 -4.474 1.00 11.60 O ATOM 851 CB ARG A 54 6.133 9.161 -2.529 1.00 7.97 C ATOM 852 CG ARG A 54 5.583 10.550 -2.067 1.00 9.62 C ATOM 853 CD ARG A 54 6.035 10.940 -0.677 1.00 12.20 C ATOM 854 NE ARG A 54 5.460 12.310 -0.446 1.00 18.23 N ATOM 855 CZ ARG A 54 5.983 13.525 -0.720 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.256 13.642 -1.175 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.222 14.582 -0.581 1.00 23.38 N ATOM 0 H ARG A 54 3.872 8.916 -3.854 1.00 8.53 H new ATOM 0 HA ARG A 54 6.615 9.462 -4.629 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.644 8.382 -1.944 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.197 9.114 -2.297 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.905 11.314 -2.774 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.494 10.529 -2.095 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.674 10.231 0.068 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.123 10.952 -0.605 1.00 12.20 H new ATOM 0 HE ARG A 54 4.535 12.324 -0.017 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.827 12.808 -1.313 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.642 14.564 -1.379 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.256 14.478 -0.272 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.596 15.510 -0.782 1.00 23.38 H new ATOM 871 N THR A 55 7.461 6.940 -3.973 1.00 9.05 N ATOM 872 CA THR A 55 7.858 5.536 -4.064 1.00 9.03 C ATOM 873 C THR A 55 8.185 4.994 -2.712 1.00 8.15 C ATOM 874 O THR A 55 8.284 5.654 -1.664 1.00 5.91 O ATOM 875 CB THR A 55 9.091 5.293 -5.017 1.00 11.15 C ATOM 876 OG1 THR A 55 10.367 5.698 -4.467 1.00 11.95 O ATOM 877 CG2 THR A 55 8.880 6.042 -6.319 1.00 11.71 C ATOM 0 H THR A 55 8.224 7.561 -3.705 1.00 9.05 H new ATOM 0 HA THR A 55 7.001 5.015 -4.491 1.00 9.03 H new ATOM 0 HB THR A 55 9.137 4.214 -5.163 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.223 6.360 -3.759 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.732 5.874 -6.978 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.971 5.683 -6.802 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.785 7.108 -6.114 1.00 11.71 H new ATOM 885 N LEU A 56 8.143 3.681 -2.607 1.00 6.91 N ATOM 886 CA LEU A 56 8.481 2.912 -1.396 1.00 8.29 C ATOM 887 C LEU A 56 9.821 3.254 -0.726 1.00 8.05 C ATOM 888 O LEU A 56 9.929 3.420 0.511 1.00 10.17 O ATOM 889 CB LEU A 56 8.544 1.440 -1.833 1.00 6.60 C ATOM 890 CG LEU A 56 7.193 0.801 -2.163 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.445 -0.638 -2.778 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.409 0.516 -0.968 1.00 8.64 C ATOM 0 H LEU A 56 7.863 3.085 -3.386 1.00 6.91 H new ATOM 0 HA LEU A 56 7.721 3.149 -0.651 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.187 1.365 -2.710 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.017 0.862 -1.040 1.00 6.60 H new ATOM 0 HG LEU A 56 6.680 1.500 -2.823 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.489 -1.104 -3.017 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.041 -0.546 -3.686 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.978 -1.255 -2.054 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.460 0.064 -1.255 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.960 -0.172 -0.327 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.220 1.443 -0.427 1.00 8.64 H new ATOM 904 N SER A 57 10.836 3.572 -1.532 1.00 8.92 N ATOM 905 CA SER A 57 12.124 4.045 -1.140 1.00 9.00 C ATOM 906 C SER A 57 12.081 5.350 -0.369 1.00 9.44 C ATOM 907 O SER A 57 12.813 5.432 0.634 1.00 10.91 O ATOM 908 CB SER A 57 12.980 4.209 -2.372 1.00 10.32 C ATOM 909 OG SER A 57 14.350 4.503 -2.074 1.00 13.59 O ATOM 0 H SER A 57 10.752 3.493 -2.545 1.00 8.92 H new ATOM 0 HA SER A 57 12.547 3.303 -0.462 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.932 3.295 -2.964 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.569 5.009 -2.988 1.00 10.32 H new ATOM 0 HG SER A 57 14.854 4.596 -2.909 1.00 13.59 H new ATOM 915 N ASP A 58 11.216 6.341 -0.693 1.00 9.11 N ATOM 916 CA ASP A 58 11.256 7.538 0.052 1.00 7.91 C ATOM 917 C ASP A 58 10.767 7.339 1.530 1.00 9.12 C ATOM 918 O ASP A 58 11.180 8.086 2.437 1.00 8.61 O ATOM 919 CB ASP A 58 10.200 8.465 -0.530 1.00 8.41 C ATOM 920 CG ASP A 58 10.458 8.740 -2.008 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.238 7.823 -2.794 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.806 9.889 -2.400 1.00 10.05 O ATOM 0 H ASP A 58 10.523 6.304 -1.441 1.00 9.11 H new ATOM 0 HA ASP A 58 12.283 7.901 0.021 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.213 8.018 -0.408 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.194 9.405 0.022 1.00 8.41 H new ATOM 927 N TYR A 59 9.934 6.313 1.688 1.00 7.97 N ATOM 928 CA TYR A 59 9.377 5.979 2.967 1.00 8.45 C ATOM 929 C TYR A 59 10.177 4.928 3.716 1.00 10.98 C ATOM 930 O TYR A 59 9.711 4.414 4.706 1.00 12.95 O ATOM 931 CB TYR A 59 7.912 5.448 2.784 1.00 7.94 C ATOM 932 CG TYR A 59 6.969 6.496 2.494 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.771 7.576 3.434 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.340 6.481 1.258 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.830 8.563 3.179 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.342 7.494 1.037 1.00 6.52 C ATOM 937 CZ TYR A 59 5.097 8.457 1.999 1.00 6.76 C ATOM 938 OH TYR A 59 4.113 9.385 1.630 1.00 7.63 O ATOM 0 H TYR A 59 9.636 5.701 0.928 1.00 7.97 H new ATOM 0 HA TYR A 59 9.398 6.895 3.558 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.894 4.716 1.976 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.603 4.929 3.691 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.359 7.615 4.339 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.586 5.749 0.503 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.672 9.380 3.867 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.781 7.502 0.114 1.00 6.52 H new ATOM 0 HH TYR A 59 4.341 10.266 1.995 1.00 7.63 H new ATOM 948 N ASN A 60 11.371 4.575 3.269 1.00 12.38 N ATOM 949 CA ASN A 60 12.251 3.520 3.753 1.00 13.94 C ATOM 950 C ASN A 60 11.565 2.203 4.140 1.00 14.16 C ATOM 951 O ASN A 60 11.620 1.767 5.301 1.00 14.26 O ATOM 952 CB ASN A 60 13.278 3.937 4.861 1.00 19.23 C ATOM 953 CG ASN A 60 14.082 5.130 4.345 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.742 6.311 4.295 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.188 4.683 3.691 1.00 24.09 N ATOM 0 H ASN A 60 11.791 5.068 2.481 1.00 12.38 H new ATOM 0 HA ASN A 60 12.824 3.329 2.846 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.757 4.200 5.782 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.942 3.105 5.096 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.755 5.332 3.145 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.451 3.699 3.747 1.00 24.09 H new ATOM 962 N ILE A 61 10.881 1.666 3.124 1.00 11.08 N ATOM 963 CA ILE A 61 10.188 0.402 3.302 1.00 11.78 C ATOM 964 C ILE A 61 11.158 -0.691 2.842 1.00 13.74 C ATOM 965 O ILE A 61 11.691 -0.632 1.734 1.00 14.60 O ATOM 966 CB ILE A 61 8.894 0.451 2.478 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.770 1.250 3.334 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.388 -0.975 2.131 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.589 1.725 2.382 1.00 11.42 C ATOM 0 H ILE A 61 10.797 2.080 2.196 1.00 11.08 H new ATOM 0 HA ILE A 61 9.901 0.199 4.334 1.00 11.78 H new ATOM 0 HB ILE A 61 9.090 0.964 1.537 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.376 0.606 4.121 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.221 2.113 3.824 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.470 -0.903 1.547 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.147 -1.499 1.551 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.191 -1.525 3.051 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.842 2.260 2.968 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.986 2.386 1.611 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.128 0.856 1.913 1.00 11.42 H new ATOM 981 N GLN A 62 11.471 -1.607 3.720 1.00 13.97 N ATOM 982 CA GLN A 62 12.431 -2.708 3.447 1.00 15.52 C ATOM 983 C GLN A 62 11.736 -3.997 2.963 1.00 13.94 C ATOM 984 O GLN A 62 10.525 -4.081 2.727 1.00 12.15 O ATOM 985 CB GLN A 62 13.293 -2.921 4.706 1.00 19.53 C ATOM 986 CG GLN A 62 13.949 -1.600 5.316 1.00 26.38 C ATOM 987 CD GLN A 62 14.714 -0.700 4.316 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.275 0.388 3.917 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.889 -1.233 3.866 1.00 32.71 N ATOM 0 H GLN A 62 11.077 -1.633 4.661 1.00 13.97 H new ATOM 0 HA GLN A 62 13.080 -2.427 2.617 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.676 -3.388 5.474 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.090 -3.625 4.466 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.160 -1.007 5.779 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.636 -1.892 6.110 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.211 -2.132 4.223 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.444 -0.731 3.173 1.00 32.71 H new ATOM 998 N LYS A 63 12.524 -5.007 2.724 1.00 11.73 N ATOM 999 CA LYS A 63 11.969 -6.297 2.391 1.00 11.97 C ATOM 1000 C LYS A 63 11.225 -7.033 3.605 1.00 10.41 C ATOM 1001 O LYS A 63 11.555 -6.934 4.762 1.00 9.59 O ATOM 1002 CB LYS A 63 13.178 -7.164 1.763 1.00 13.73 C ATOM 1003 CG LYS A 63 14.234 -7.539 2.782 1.00 16.98 C ATOM 1004 CD LYS A 63 15.404 -8.170 2.076 1.00 20.19 C ATOM 1005 CE LYS A 63 15.263 -9.616 1.571 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.420 -10.528 2.719 1.00 25.97 N ATOM 0 H LYS A 63 13.543 -4.968 2.752 1.00 11.73 H new ATOM 0 HA LYS A 63 11.162 -6.174 1.668 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.772 -8.073 1.318 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.644 -6.596 0.958 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.559 -6.654 3.329 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.820 -8.232 3.514 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.652 -7.543 1.220 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.257 -8.137 2.754 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.290 -9.761 1.102 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.017 -9.828 0.813 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.412 -11.512 2.384 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.323 -10.332 3.197 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.636 -10.384 3.387 1.00 25.97 H new ATOM 1020 N GLU A 64 10.093 -7.712 3.280 1.00 10.04 N ATOM 1021 CA GLU A 64 9.299 -8.530 4.161 1.00 10.94 C ATOM 1022 C GLU A 64 8.582 -7.689 5.282 1.00 9.74 C ATOM 1023 O GLU A 64 8.004 -8.235 6.226 1.00 9.42 O ATOM 1024 CB GLU A 64 10.199 -9.699 4.759 1.00 18.31 C ATOM 1025 CG GLU A 64 10.929 -10.516 3.656 1.00 24.16 C ATOM 1026 CD GLU A 64 12.076 -11.430 4.119 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.246 -10.923 4.233 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.907 -12.579 4.467 1.00 32.61 O ATOM 0 H GLU A 64 9.710 -7.684 2.335 1.00 10.04 H new ATOM 0 HA GLU A 64 8.493 -8.978 3.580 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.937 -9.273 5.439 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.573 -10.369 5.348 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.190 -11.131 3.143 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.327 -9.816 2.921 1.00 24.16 H new ATOM 1035 N SER A 65 8.570 -6.391 5.034 1.00 6.85 N ATOM 1036 CA SER A 65 7.916 -5.474 5.908 1.00 6.90 C ATOM 1037 C SER A 65 6.416 -5.469 5.721 1.00 4.72 C ATOM 1038 O SER A 65 5.944 -5.803 4.652 1.00 3.91 O ATOM 1039 CB SER A 65 8.423 -4.037 5.693 1.00 7.28 C ATOM 1040 OG SER A 65 7.891 -3.079 6.638 1.00 10.56 O ATOM 0 H SER A 65 9.014 -5.960 4.223 1.00 6.85 H new ATOM 0 HA SER A 65 8.151 -5.812 6.917 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.511 -4.032 5.760 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.164 -3.718 4.683 1.00 7.28 H new ATOM 0 HG SER A 65 7.580 -2.283 6.157 1.00 10.56 H new ATOM 1046 N THR A 66 5.664 -5.327 6.837 1.00 4.48 N ATOM 1047 CA THR A 66 4.247 -5.418 6.771 1.00 3.80 C ATOM 1048 C THR A 66 3.768 -3.957 6.710 1.00 4.60 C ATOM 1049 O THR A 66 4.002 -3.079 7.537 1.00 5.33 O ATOM 1050 CB THR A 66 3.544 -6.048 7.967 1.00 2.85 C ATOM 1051 OG1 THR A 66 3.791 -7.482 7.858 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.006 -5.798 8.096 1.00 3.40 C ATOM 0 H THR A 66 6.040 -5.152 7.769 1.00 4.48 H new ATOM 0 HA THR A 66 4.007 -6.060 5.924 1.00 3.80 H new ATOM 0 HB THR A 66 3.950 -5.577 8.862 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.361 -7.946 8.607 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.629 -6.300 8.987 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.817 -4.727 8.175 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.498 -6.192 7.216 1.00 3.40 H new ATOM 1060 N LEU A 67 2.973 -3.596 5.707 1.00 4.17 N ATOM 1061 CA LEU A 67 2.200 -2.346 5.660 1.00 3.85 C ATOM 1062 C LEU A 67 0.797 -2.571 6.229 1.00 3.80 C ATOM 1063 O LEU A 67 0.283 -3.649 6.209 1.00 5.54 O ATOM 1064 CB LEU A 67 1.925 -1.945 4.175 1.00 7.18 C ATOM 1065 CG LEU A 67 3.103 -1.883 3.120 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.615 -1.246 1.821 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.251 -1.020 3.636 1.00 11.66 C ATOM 0 H LEU A 67 2.841 -4.177 4.879 1.00 4.17 H new ATOM 0 HA LEU A 67 2.772 -1.599 6.211 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.184 -2.644 3.787 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.457 -0.961 4.191 1.00 7.18 H new ATOM 0 HG LEU A 67 3.441 -2.906 2.953 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.435 -1.209 1.103 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.799 -1.839 1.409 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.263 -0.234 2.022 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.048 -0.993 2.893 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.891 -0.008 3.819 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.635 -1.442 4.565 1.00 11.66 H new ATOM 1079 N HIS A 68 0.185 -1.514 6.743 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.199 -1.508 7.091 1.00 4.17 C ATOM 1081 C HIS A 68 -1.987 -0.940 5.965 1.00 5.32 C ATOM 1082 O HIS A 68 -1.503 -0.110 5.239 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.414 -0.848 8.491 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.012 -1.776 9.624 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.270 -2.193 9.685 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.724 -2.675 10.291 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.297 -3.346 10.385 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.907 -3.660 10.824 1.00 16.30 N ATOM 0 H HIS A 68 0.658 -0.629 6.927 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.581 -2.520 7.224 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.832 0.072 8.552 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.462 -0.570 8.604 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.798 -2.644 10.404 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.186 -3.934 10.562 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.174 -4.445 11.418 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.251 -1.345 5.843 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.098 -0.843 4.750 1.00 3.97 C ATOM 1098 C LEU A 69 -5.416 -0.406 5.400 1.00 5.07 C ATOM 1099 O LEU A 69 -6.074 -1.196 6.118 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.457 -1.885 3.633 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.604 -1.551 2.664 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.375 -0.326 1.812 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.671 -2.755 1.698 1.00 9.96 C ATOM 0 H LEU A 69 -3.708 -2.006 6.471 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.536 -0.053 4.251 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.560 -2.057 3.039 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.700 -2.827 4.124 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.501 -1.357 3.252 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.235 -0.169 1.161 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.243 0.545 2.454 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.481 -0.467 1.204 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.468 -2.595 0.972 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.719 -2.856 1.176 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.873 -3.665 2.264 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.807 0.872 5.218 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.050 1.359 5.797 1.00 6.26 C ATOM 1117 C VAL A 70 -7.853 1.872 4.624 1.00 9.22 C ATOM 1118 O VAL A 70 -7.319 2.125 3.533 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.911 2.433 6.958 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.071 1.895 8.134 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.268 3.728 6.436 1.00 8.54 C ATOM 0 H VAL A 70 -5.283 1.565 4.683 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.541 0.543 6.327 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.920 2.644 7.313 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.998 2.658 8.909 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.548 1.005 8.545 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.072 1.640 7.781 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.184 4.447 7.251 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.276 3.508 6.042 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.888 4.148 5.644 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.176 1.859 4.757 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.059 1.947 3.555 1.00 16.06 C ATOM 1133 C LEU A 71 -11.033 3.158 3.691 1.00 18.09 C ATOM 1134 O LEU A 71 -11.616 3.404 4.739 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.874 0.651 3.256 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.143 -0.685 3.035 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.066 -1.937 2.997 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.268 -0.576 1.779 1.00 19.57 C ATOM 0 H LEU A 71 -9.667 1.791 5.648 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.387 2.084 2.708 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.569 0.507 4.083 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.473 0.843 2.366 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.518 -0.854 3.912 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.462 -2.830 2.837 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.599 -2.025 3.943 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.784 -1.835 2.184 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.747 -1.519 1.616 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.896 -0.355 0.916 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.539 0.223 1.912 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.121 3.972 2.606 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.036 5.076 2.536 1.00 25.83 C ATOM 1152 C ARG A 72 -13.537 4.839 2.563 1.00 27.74 C ATOM 1153 O ARG A 72 -14.023 3.857 1.986 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.681 6.025 1.331 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.186 7.460 1.533 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.501 8.427 0.605 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.001 9.790 0.898 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.639 10.873 0.263 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.518 11.034 -0.498 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.373 11.978 0.436 1.00 35.02 N ATOM 0 H ARG A 72 -10.547 3.857 1.770 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.862 5.526 3.513 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.600 6.041 1.194 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.112 5.619 0.416 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.262 7.494 1.364 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.015 7.764 2.566 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.420 8.382 0.741 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.703 8.164 -0.433 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.680 9.891 1.653 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.865 10.259 -0.614 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.333 11.929 -0.951 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.188 11.958 1.049 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.118 12.840 -0.045 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.352 5.754 3.165 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.784 5.662 3.262 1.00 30.76 C ATOM 1176 C LEU A 73 -16.340 6.977 2.784 1.00 32.18 C ATOM 1177 O LEU A 73 -15.760 8.031 3.044 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.072 5.469 4.805 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.488 4.233 5.453 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.867 4.180 6.949 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.871 2.905 4.779 1.00 29.11 C ATOM 0 H LEU A 73 -13.984 6.598 3.604 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.224 4.854 2.677 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.693 6.343 5.334 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.152 5.452 4.951 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.410 4.332 5.328 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.440 3.285 7.401 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.477 5.064 7.455 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.952 4.154 7.049 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.405 2.078 5.314 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.954 2.786 4.799 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.525 2.909 3.745 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.463 6.975 2.091 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.153 8.070 1.486 1.00 35.33 C ATOM 1195 C ARG A 74 -18.585 9.036 2.506 1.00 36.22 C ATOM 1196 O ARG A 74 -18.285 10.228 2.338 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.334 7.519 0.662 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.882 6.644 -0.508 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.259 7.308 -1.763 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.814 6.249 -2.711 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.068 6.509 -3.817 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.518 7.650 -4.080 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.627 5.473 -4.532 1.00 41.93 N ATOM 0 H ARG A 74 -17.960 6.099 1.927 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.487 8.609 0.813 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.986 6.938 1.314 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.925 8.352 0.280 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.154 5.931 -0.120 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.747 6.069 -0.838 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.989 7.959 -2.244 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.414 7.934 -1.476 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.082 5.283 -2.521 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.631 8.432 -3.434 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.971 7.768 -4.933 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.852 4.521 -4.243 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.065 5.633 -5.368 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.169 8.581 3.649 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.726 9.486 4.582 1.00 36.07 C ATOM 1219 C GLY A 75 -18.728 10.163 5.593 1.00 36.16 C ATOM 1220 O GLY A 75 -19.130 10.945 6.497 1.00 36.26 O ATOM 0 H GLY A 75 -19.245 7.597 3.907 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.236 10.274 4.028 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.486 8.957 5.157 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.388 9.841 5.492 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.325 10.192 6.441 1.00 36.19 C ATOM 1226 C GLY A 76 -14.942 10.388 5.809 1.00 36.20 C ATOM 1227 O GLY A 76 -14.879 11.052 4.692 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.939 10.011 6.455 1.00 0.00 O ATOM 0 H GLY A 76 -17.031 9.305 4.701 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.607 11.109 6.958 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.257 9.409 7.196 1.00 36.19 H new TER 1232 GLY A 76