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 22 THR OG1 : rot 180:sc= 0.675 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.725 K(o=1.4,f=0.69) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -159:sc= 1.14 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 171:sc= 0.973 USER MOD Single : A 1 MET CE :methyl 171:sc= -0.764 (180deg=-0.896) USER MOD Single : A 1 MET N :NH3+ -155:sc= 2.34 (180deg=1.52) USER MOD Single : A 2 GLN : amide:sc= -0.0421 X(o=-0.042,f=0.23) USER MOD Single : A 7 THR OG1 : rot 160:sc= 0.0771 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00412 USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 1.08 (180deg=0.0379!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= 1.24 (180deg=0.254) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.1) USER MOD Single : A 31 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.203 K(o=-0.2,f=-2.5) USER MOD Single : A 41 GLN : amide:sc= 0.107 K(o=0.11,f=-1.7) 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 -70:sc= 0.335 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= -0.0788 USER MOD Single : A 60 ASN : amide:sc= -0.0968 X(o=-0.097,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.453 X(o=-0.45,f=-0.44) USER MOD Single : A 63 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0191) USER MOD Single : A 65 SER OG : rot 90:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.133 X(o=-0.13,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.242 4.854 -4.904 1.00 9.67 N ATOM 2 CA MET A 1 -11.974 5.026 -3.458 1.00 10.38 C ATOM 3 C MET A 1 -10.706 5.774 -3.233 1.00 9.62 C ATOM 4 O MET A 1 -9.693 5.508 -3.879 1.00 9.62 O ATOM 5 CB MET A 1 -11.943 3.622 -2.831 1.00 13.77 C ATOM 6 CG MET A 1 -11.511 3.490 -1.369 1.00 16.29 C ATOM 7 SD MET A 1 -11.765 1.829 -0.674 1.00 17.17 S ATOM 8 CE MET A 1 -10.266 1.078 -1.373 1.00 16.11 C ATOM 0 H1 MET A 1 -13.264 4.732 -5.056 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.913 5.695 -5.420 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.738 4.014 -5.253 1.00 9.67 H new ATOM 0 HA MET A 1 -12.755 5.622 -2.985 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.942 3.195 -2.922 1.00 13.77 H new ATOM 0 HB3 MET A 1 -11.276 3.004 -3.432 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.456 3.750 -1.287 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.065 4.213 -0.770 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.123 0.085 -0.946 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.371 0.996 -2.455 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.403 1.701 -1.138 1.00 16.11 H new ATOM 20 N GLN A 2 -10.758 6.727 -2.285 1.00 9.27 N ATOM 21 CA GLN A 2 -9.650 7.587 -2.008 1.00 9.07 C ATOM 22 C GLN A 2 -8.823 7.053 -0.889 1.00 8.72 C ATOM 23 O GLN A 2 -9.216 6.925 0.269 1.00 8.22 O ATOM 24 CB GLN A 2 -10.084 8.995 -1.565 1.00 14.46 C ATOM 25 CG GLN A 2 -8.981 9.998 -1.222 1.00 17.01 C ATOM 26 CD GLN A 2 -9.405 11.460 -1.234 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.568 12.198 -0.263 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.737 11.865 -2.489 1.00 19.49 N ATOM 0 H GLN A 2 -11.578 6.903 -1.704 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.094 7.636 -2.944 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.694 9.425 -2.359 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.727 8.890 -0.691 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.589 9.758 -0.233 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -8.162 9.868 -1.929 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.594 11.239 -3.281 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.129 12.795 -2.638 1.00 19.49 H new ATOM 37 N ILE A 3 -7.579 6.613 -1.150 1.00 5.87 N ATOM 38 CA ILE A 3 -6.702 6.210 -0.095 1.00 5.07 C ATOM 39 C ILE A 3 -5.454 7.023 -0.071 1.00 4.01 C ATOM 40 O ILE A 3 -4.996 7.475 -1.119 1.00 4.61 O ATOM 41 CB ILE A 3 -6.340 4.759 0.025 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.336 4.236 -1.016 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.679 4.003 0.053 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.998 2.757 -0.840 1.00 10.83 C ATOM 0 H ILE A 3 -7.182 6.536 -2.086 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.333 6.399 0.774 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.771 4.591 0.940 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.744 4.392 -2.015 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.419 4.821 -0.952 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.491 2.933 0.140 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.268 4.338 0.907 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.228 4.201 -0.867 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.285 2.453 -1.606 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.561 2.599 0.146 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.907 2.162 -0.934 1.00 10.83 H new ATOM 56 N PHE A 4 -4.834 7.207 1.109 1.00 4.55 N ATOM 57 CA PHE A 4 -3.701 8.060 1.286 1.00 4.68 C ATOM 58 C PHE A 4 -2.584 7.163 1.695 1.00 5.30 C ATOM 59 O PHE A 4 -2.778 6.073 2.230 1.00 5.58 O ATOM 60 CB PHE A 4 -3.994 9.106 2.375 1.00 4.83 C ATOM 61 CG PHE A 4 -5.133 10.042 2.158 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.006 11.067 1.250 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.296 9.887 2.876 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.065 11.935 1.128 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.286 10.841 2.851 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.186 11.848 1.919 1.00 8.90 C ATOM 0 H PHE A 4 -5.132 6.746 1.969 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.454 8.609 0.377 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.172 8.574 3.309 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.093 9.703 2.515 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.111 11.185 0.657 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.435 8.997 3.472 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.014 12.715 0.383 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.116 10.801 3.541 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.984 12.567 1.809 1.00 8.90 H new ATOM 76 N VAL A 5 -1.344 7.551 1.345 1.00 4.44 N ATOM 77 CA VAL A 5 -0.214 6.722 1.627 1.00 3.87 C ATOM 78 C VAL A 5 0.711 7.723 2.230 1.00 4.93 C ATOM 79 O VAL A 5 0.937 8.752 1.596 1.00 6.84 O ATOM 80 CB VAL A 5 0.391 6.064 0.423 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.489 5.113 0.929 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.682 5.342 -0.409 1.00 9.13 C ATOM 0 H VAL A 5 -1.126 8.428 0.872 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.460 5.866 2.255 1.00 3.87 H new ATOM 0 HB VAL A 5 0.831 6.801 -0.248 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.956 4.612 0.081 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.242 5.683 1.473 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.048 4.368 1.592 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.216 4.874 -1.276 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.163 4.578 0.202 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.429 6.062 -0.743 1.00 9.13 H new ATOM 92 N LYS A 6 1.421 7.475 3.346 1.00 6.04 N ATOM 93 CA LYS A 6 2.369 8.428 3.832 1.00 6.12 C ATOM 94 C LYS A 6 3.700 7.759 3.841 1.00 6.57 C ATOM 95 O LYS A 6 3.924 6.570 4.060 1.00 5.76 O ATOM 96 CB LYS A 6 2.177 8.814 5.308 1.00 7.45 C ATOM 97 CG LYS A 6 1.043 9.840 5.276 1.00 11.12 C ATOM 98 CD LYS A 6 0.993 10.604 6.600 1.00 14.54 C ATOM 99 CE LYS A 6 -0.036 11.737 6.609 1.00 18.84 C ATOM 100 NZ LYS A 6 0.441 12.994 5.991 1.00 20.55 N ATOM 0 H LYS A 6 1.340 6.626 3.905 1.00 6.04 H new ATOM 0 HA LYS A 6 2.262 9.307 3.196 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.915 7.948 5.916 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.087 9.238 5.732 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.194 10.536 4.450 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.092 9.338 5.100 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.762 9.906 7.405 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.979 11.017 6.810 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.931 11.404 6.084 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.328 11.940 7.639 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.133 13.790 6.335 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.437 13.150 6.246 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.355 12.927 4.957 1.00 20.55 H new ATOM 114 N THR A 7 4.753 8.531 3.516 1.00 7.41 N ATOM 115 CA THR A 7 6.094 8.048 3.635 1.00 7.48 C ATOM 116 C THR A 7 6.670 8.175 5.003 1.00 8.75 C ATOM 117 O THR A 7 5.966 8.543 5.943 1.00 8.58 O ATOM 118 CB THR A 7 7.032 8.687 2.655 1.00 9.61 C ATOM 119 OG1 THR A 7 7.109 10.078 2.930 1.00 11.78 O ATOM 120 CG2 THR A 7 6.554 8.423 1.218 1.00 9.17 C ATOM 0 H THR A 7 4.676 9.488 3.171 1.00 7.41 H new ATOM 0 HA THR A 7 6.001 6.986 3.408 1.00 7.48 H new ATOM 0 HB THR A 7 8.028 8.256 2.754 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.927 10.445 2.534 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.242 8.891 0.514 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.524 7.349 1.036 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.557 8.842 1.084 1.00 9.17 H new ATOM 128 N LEU A 8 7.960 7.823 5.145 1.00 9.84 N ATOM 129 CA LEU A 8 8.595 7.843 6.426 1.00 14.15 C ATOM 130 C LEU A 8 8.699 9.247 6.917 1.00 17.37 C ATOM 131 O LEU A 8 8.210 9.543 8.006 1.00 17.01 O ATOM 132 CB LEU A 8 10.017 7.261 6.358 1.00 16.63 C ATOM 133 CG LEU A 8 10.902 7.438 7.603 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.210 7.092 8.932 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.224 6.667 7.448 1.00 19.31 C ATOM 0 H LEU A 8 8.561 7.526 4.377 1.00 9.84 H new ATOM 0 HA LEU A 8 7.988 7.237 7.099 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.937 6.195 6.147 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.529 7.716 5.510 1.00 16.63 H new ATOM 0 HG LEU A 8 11.113 8.506 7.662 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.907 7.245 9.756 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.340 7.735 9.068 1.00 18.59 H new ATOM 0 HD13 LEU A 8 9.891 6.050 8.916 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.834 6.807 8.341 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.013 5.606 7.315 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.764 7.041 6.578 1.00 19.31 H new ATOM 147 N THR A 9 9.241 10.169 6.102 1.00 18.33 N ATOM 148 CA THR A 9 9.446 11.537 6.465 1.00 19.24 C ATOM 149 C THR A 9 8.136 12.246 6.444 1.00 19.48 C ATOM 150 O THR A 9 7.984 13.172 7.239 1.00 23.14 O ATOM 151 CB THR A 9 10.402 12.305 5.602 1.00 18.97 C ATOM 152 OG1 THR A 9 10.204 12.022 4.224 1.00 20.24 O ATOM 153 CG2 THR A 9 11.847 11.905 5.942 1.00 19.70 C ATOM 0 H THR A 9 9.548 9.954 5.154 1.00 18.33 H new ATOM 0 HA THR A 9 9.899 11.500 7.456 1.00 19.24 H new ATOM 0 HB THR A 9 10.224 13.364 5.791 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.841 12.540 3.689 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.538 12.466 5.312 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.049 12.127 6.990 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.980 10.838 5.765 1.00 19.70 H new ATOM 161 N GLY A 10 7.142 11.922 5.597 1.00 19.43 N ATOM 162 CA GLY A 10 5.815 12.455 5.574 1.00 18.74 C ATOM 163 C GLY A 10 5.464 13.296 4.395 1.00 17.62 C ATOM 164 O GLY A 10 5.277 14.502 4.543 1.00 19.74 O ATOM 0 H GLY A 10 7.281 11.226 4.865 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.111 11.624 5.624 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.669 13.051 6.475 1.00 18.74 H new ATOM 168 N LYS A 11 5.286 12.747 3.180 1.00 13.56 N ATOM 169 CA LYS A 11 4.574 13.347 2.095 1.00 11.91 C ATOM 170 C LYS A 11 3.489 12.345 1.896 1.00 10.18 C ATOM 171 O LYS A 11 3.784 11.153 1.823 1.00 9.10 O ATOM 172 CB LYS A 11 5.539 13.487 0.906 1.00 13.43 C ATOM 173 CG LYS A 11 6.121 12.188 0.345 1.00 16.69 C ATOM 174 CD LYS A 11 6.897 12.535 -0.927 1.00 17.92 C ATOM 175 CE LYS A 11 6.998 11.283 -1.801 1.00 20.81 C ATOM 176 NZ LYS A 11 7.431 11.627 -3.174 1.00 21.93 N ATOM 0 H LYS A 11 5.662 11.829 2.942 1.00 13.56 H new ATOM 0 HA LYS A 11 4.175 14.351 2.243 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.016 14.003 0.101 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.366 14.128 1.211 1.00 13.43 H new ATOM 0 HG2 LYS A 11 6.777 11.716 1.076 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.325 11.476 0.125 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.393 13.335 -1.470 1.00 17.92 H new ATOM 0 HD3 LYS A 11 7.892 12.900 -0.674 1.00 17.92 H new ATOM 0 HE2 LYS A 11 7.705 10.582 -1.358 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.031 10.781 -1.836 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 7.891 10.802 -3.610 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.603 11.901 -3.741 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 8.103 12.420 -3.138 1.00 21.93 H new ATOM 190 N THR A 12 2.292 12.788 1.471 1.00 9.63 N ATOM 191 CA THR A 12 1.143 11.970 1.239 1.00 9.85 C ATOM 192 C THR A 12 0.979 11.794 -0.231 1.00 11.66 C ATOM 193 O THR A 12 0.673 12.742 -0.952 1.00 12.33 O ATOM 194 CB THR A 12 -0.106 12.593 1.789 1.00 10.85 C ATOM 195 OG1 THR A 12 0.066 12.843 3.176 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.216 11.529 1.753 1.00 9.63 C ATOM 0 H THR A 12 2.117 13.774 1.279 1.00 9.63 H new ATOM 0 HA THR A 12 1.295 11.015 1.742 1.00 9.85 H new ATOM 0 HB THR A 12 -0.331 13.495 1.220 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.685 13.379 3.507 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.139 11.953 2.148 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.376 11.205 0.725 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.920 10.674 2.361 1.00 9.63 H new ATOM 204 N ILE A 13 1.109 10.532 -0.677 1.00 10.42 N ATOM 205 CA ILE A 13 0.722 10.077 -1.977 1.00 11.84 C ATOM 206 C ILE A 13 -0.748 9.854 -1.880 1.00 10.55 C ATOM 207 O ILE A 13 -1.197 9.304 -0.876 1.00 11.92 O ATOM 208 CB ILE A 13 1.425 8.827 -2.416 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.881 8.714 -1.931 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.084 8.500 -3.880 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.493 7.326 -2.112 1.00 16.46 C ATOM 0 H ILE A 13 1.505 9.790 -0.100 1.00 10.42 H new ATOM 0 HA ILE A 13 0.996 10.814 -2.732 1.00 11.84 H new ATOM 0 HB ILE A 13 1.024 7.969 -1.877 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.489 9.441 -2.470 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.923 8.983 -0.876 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.603 7.590 -4.180 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.008 8.353 -3.979 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.398 9.325 -4.520 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.520 7.330 -1.746 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.911 6.596 -1.550 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.486 7.060 -3.169 1.00 16.46 H new ATOM 223 N THR A 14 -1.547 10.411 -2.807 1.00 9.39 N ATOM 224 CA THR A 14 -2.944 10.103 -2.831 1.00 9.63 C ATOM 225 C THR A 14 -3.237 9.170 -3.955 1.00 11.20 C ATOM 226 O THR A 14 -2.798 9.385 -5.084 1.00 11.63 O ATOM 227 CB THR A 14 -3.855 11.285 -2.981 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.488 12.294 -2.051 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.330 10.973 -2.677 1.00 11.66 C ATOM 0 H THR A 14 -1.235 11.062 -3.527 1.00 9.39 H new ATOM 0 HA THR A 14 -3.145 9.663 -1.854 1.00 9.63 H new ATOM 0 HB THR A 14 -3.753 11.592 -4.022 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.084 13.065 -2.153 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.927 11.876 -2.807 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.687 10.201 -3.359 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.423 10.621 -1.650 1.00 11.66 H new ATOM 237 N LEU A 15 -4.040 8.123 -3.692 1.00 8.29 N ATOM 238 CA LEU A 15 -4.421 7.136 -4.654 1.00 9.03 C ATOM 239 C LEU A 15 -5.871 6.921 -4.918 1.00 8.59 C ATOM 240 O LEU A 15 -6.554 6.476 -3.996 1.00 7.79 O ATOM 241 CB LEU A 15 -3.756 5.775 -4.391 1.00 11.08 C ATOM 242 CG LEU A 15 -2.245 5.726 -4.106 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.816 4.272 -3.844 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.310 6.111 -5.264 1.00 15.88 C ATOM 0 H LEU A 15 -4.441 7.958 -2.769 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.045 7.600 -5.566 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.266 5.318 -3.543 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.948 5.142 -5.257 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.143 6.435 -3.284 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.745 4.239 -3.642 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.359 3.882 -2.983 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.039 3.663 -4.720 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.274 6.036 -4.935 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.474 5.436 -6.104 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.519 7.135 -5.575 1.00 15.88 H new ATOM 256 N GLU A 16 -6.364 7.117 -6.154 1.00 11.04 N ATOM 257 CA GLU A 16 -7.681 6.660 -6.474 1.00 11.50 C ATOM 258 C GLU A 16 -7.600 5.240 -6.915 1.00 10.13 C ATOM 259 O GLU A 16 -7.205 4.973 -8.049 1.00 9.83 O ATOM 260 CB GLU A 16 -8.200 7.572 -7.599 1.00 17.22 C ATOM 261 CG GLU A 16 -9.508 7.150 -8.270 1.00 23.33 C ATOM 262 CD GLU A 16 -10.706 7.357 -7.354 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.935 8.534 -6.968 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.378 6.346 -7.017 1.00 28.90 O ATOM 0 H GLU A 16 -5.866 7.580 -6.915 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.358 6.704 -5.621 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.333 8.574 -7.192 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.429 7.640 -8.367 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.648 7.723 -9.186 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.447 6.100 -8.557 1.00 23.33 H new ATOM 271 N VAL A 17 -7.981 4.284 -6.049 1.00 8.99 N ATOM 272 CA VAL A 17 -8.014 2.864 -6.216 1.00 8.85 C ATOM 273 C VAL A 17 -9.428 2.398 -6.275 1.00 8.04 C ATOM 274 O VAL A 17 -10.357 3.162 -6.015 1.00 8.99 O ATOM 275 CB VAL A 17 -7.381 2.270 -4.992 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.866 2.517 -5.090 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.022 2.747 -3.678 1.00 10.54 C ATOM 0 H VAL A 17 -8.305 4.543 -5.117 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.498 2.573 -7.131 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.562 1.196 -4.961 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.371 2.097 -4.214 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.477 2.040 -5.990 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.674 3.589 -5.136 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.515 2.278 -2.835 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.929 3.830 -3.600 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.076 2.471 -3.666 1.00 10.54 H new ATOM 287 N GLU A 18 -9.589 1.116 -6.648 1.00 7.29 N ATOM 288 CA GLU A 18 -10.902 0.552 -6.679 1.00 7.08 C ATOM 289 C GLU A 18 -11.070 -0.413 -5.556 1.00 6.45 C ATOM 290 O GLU A 18 -10.076 -1.042 -5.194 1.00 5.28 O ATOM 291 CB GLU A 18 -11.120 -0.201 -8.002 1.00 10.28 C ATOM 292 CG GLU A 18 -11.256 0.637 -9.274 1.00 12.65 C ATOM 293 CD GLU A 18 -11.557 -0.294 -10.440 1.00 14.15 C ATOM 294 OE1 GLU A 18 -12.619 -0.956 -10.590 1.00 14.33 O ATOM 295 OE2 GLU A 18 -10.648 -0.302 -11.312 1.00 18.17 O ATOM 0 H GLU A 18 -8.835 0.486 -6.921 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.626 1.362 -6.586 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.286 -0.889 -8.139 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.020 -0.807 -7.900 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.054 1.371 -9.160 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.337 1.192 -9.461 1.00 12.65 H new ATOM 302 N PRO A 19 -12.213 -0.555 -4.954 1.00 7.24 N ATOM 303 CA PRO A 19 -12.359 -1.406 -3.809 1.00 7.07 C ATOM 304 C PRO A 19 -11.826 -2.796 -3.758 1.00 6.65 C ATOM 305 O PRO A 19 -11.293 -3.200 -2.726 1.00 6.37 O ATOM 306 CB PRO A 19 -13.827 -1.240 -3.423 1.00 7.61 C ATOM 307 CG PRO A 19 -14.236 0.110 -4.034 1.00 8.16 C ATOM 308 CD PRO A 19 -13.480 0.028 -5.370 1.00 7.49 C ATOM 0 HA PRO A 19 -11.632 -1.071 -3.069 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.435 -2.054 -3.817 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.955 -1.241 -2.341 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.314 0.199 -4.168 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.920 0.957 -3.426 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.999 -0.596 -6.097 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.349 1.009 -5.828 1.00 7.49 H new ATOM 316 N SER A 20 -11.895 -3.471 -4.920 1.00 6.80 N ATOM 317 CA SER A 20 -11.408 -4.790 -5.182 1.00 6.28 C ATOM 318 C SER A 20 -9.974 -4.853 -5.580 1.00 8.45 C ATOM 319 O SER A 20 -9.401 -5.913 -5.829 1.00 7.26 O ATOM 320 CB SER A 20 -12.167 -5.489 -6.323 1.00 8.57 C ATOM 321 OG SER A 20 -12.284 -6.894 -6.156 1.00 11.13 O ATOM 0 H SER A 20 -12.329 -3.057 -5.745 1.00 6.80 H new ATOM 0 HA SER A 20 -11.558 -5.285 -4.222 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.165 -5.057 -6.401 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.657 -5.285 -7.265 1.00 8.57 H new ATOM 0 HG SER A 20 -12.777 -7.274 -6.913 1.00 11.13 H new ATOM 327 N ASP A 21 -9.239 -3.726 -5.556 1.00 7.50 N ATOM 328 CA ASP A 21 -7.843 -3.768 -5.863 1.00 7.70 C ATOM 329 C ASP A 21 -6.994 -4.589 -4.955 1.00 7.08 C ATOM 330 O ASP A 21 -7.025 -4.554 -3.726 1.00 8.11 O ATOM 331 CB ASP A 21 -7.308 -2.326 -5.880 1.00 11.00 C ATOM 332 CG ASP A 21 -7.526 -1.690 -7.245 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.915 -2.238 -8.311 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.300 -0.451 -7.271 1.00 14.36 O ATOM 0 H ASP A 21 -9.603 -2.801 -5.328 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.773 -4.263 -6.832 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.811 -1.737 -5.114 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.245 -2.324 -5.637 1.00 11.00 H new ATOM 339 N THR A 22 -6.116 -5.452 -5.495 1.00 5.37 N ATOM 340 CA THR A 22 -5.143 -6.160 -4.724 1.00 6.01 C ATOM 341 C THR A 22 -4.170 -5.161 -4.200 1.00 8.01 C ATOM 342 O THR A 22 -3.955 -4.068 -4.721 1.00 8.11 O ATOM 343 CB THR A 22 -4.488 -7.365 -5.332 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.477 -6.959 -6.244 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.456 -8.359 -5.996 1.00 9.65 C ATOM 0 H THR A 22 -6.082 -5.663 -6.492 1.00 5.37 H new ATOM 0 HA THR A 22 -5.696 -6.650 -3.923 1.00 6.01 H new ATOM 0 HB THR A 22 -4.047 -7.916 -4.501 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.053 -7.751 -6.636 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.892 -9.197 -6.407 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.165 -8.728 -5.254 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.998 -7.858 -6.798 1.00 9.65 H new ATOM 353 N ILE A 23 -3.408 -5.550 -3.162 1.00 8.32 N ATOM 354 CA ILE A 23 -2.309 -4.777 -2.673 1.00 9.92 C ATOM 355 C ILE A 23 -1.203 -4.548 -3.645 1.00 10.01 C ATOM 356 O ILE A 23 -0.704 -3.424 -3.685 1.00 8.71 O ATOM 357 CB ILE A 23 -1.820 -5.415 -1.407 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.813 -5.831 -0.309 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.842 -4.438 -0.733 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.819 -4.710 -0.048 1.00 12.30 C ATOM 0 H ILE A 23 -3.559 -6.420 -2.652 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.681 -3.769 -2.487 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.419 -6.359 -1.775 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.339 -6.737 -0.610 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.273 -6.065 0.609 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.469 -4.877 0.193 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.006 -4.240 -1.403 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.357 -3.504 -0.510 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.515 -5.020 0.732 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.289 -3.813 0.274 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.371 -4.496 -0.963 1.00 12.30 H new ATOM 372 N GLU A 24 -0.750 -5.506 -4.472 1.00 9.54 N ATOM 373 CA GLU A 24 0.198 -5.341 -5.530 1.00 11.81 C ATOM 374 C GLU A 24 -0.299 -4.448 -6.614 1.00 11.14 C ATOM 375 O GLU A 24 0.466 -3.783 -7.311 1.00 10.62 O ATOM 376 CB GLU A 24 0.481 -6.755 -6.065 1.00 19.24 C ATOM 377 CG GLU A 24 1.766 -7.074 -6.831 1.00 27.76 C ATOM 378 CD GLU A 24 1.756 -8.497 -7.372 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.726 -8.969 -7.923 1.00 36.51 O ATOM 380 OE2 GLU A 24 2.802 -9.150 -7.114 1.00 34.80 O ATOM 0 H GLU A 24 -1.072 -6.471 -4.394 1.00 9.54 H new ATOM 0 HA GLU A 24 1.101 -4.857 -5.157 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.445 -7.431 -5.211 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.351 -7.020 -6.717 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.883 -6.371 -7.656 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.625 -6.940 -6.174 1.00 27.76 H new ATOM 387 N ASN A 25 -1.627 -4.369 -6.811 1.00 9.43 N ATOM 388 CA ASN A 25 -2.114 -3.348 -7.686 1.00 10.96 C ATOM 389 C ASN A 25 -1.973 -1.980 -7.110 1.00 9.68 C ATOM 390 O ASN A 25 -1.827 -0.980 -7.811 1.00 9.33 O ATOM 391 CB ASN A 25 -3.594 -3.522 -8.068 1.00 16.78 C ATOM 392 CG ASN A 25 -3.557 -4.447 -9.276 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.468 -4.073 -10.444 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.480 -5.755 -8.911 1.00 24.70 N ATOM 0 H ASN A 25 -2.331 -4.976 -6.391 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.490 -3.455 -8.573 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.169 -3.957 -7.250 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.058 -2.566 -8.311 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.343 -6.475 -9.620 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.560 -6.016 -7.928 1.00 24.70 H new ATOM 401 N VAL A 26 -2.117 -1.746 -5.793 1.00 6.52 N ATOM 402 CA VAL A 26 -1.797 -0.526 -5.121 1.00 5.53 C ATOM 403 C VAL A 26 -0.374 -0.084 -5.166 1.00 4.42 C ATOM 404 O VAL A 26 -0.045 1.066 -5.451 1.00 3.40 O ATOM 405 CB VAL A 26 -2.236 -0.507 -3.687 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.816 0.668 -2.788 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.766 -0.664 -3.684 1.00 8.12 C ATOM 0 H VAL A 26 -2.481 -2.456 -5.158 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.369 0.185 -5.716 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.693 -1.328 -3.219 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.219 0.521 -1.786 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.728 0.718 -2.739 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.203 1.599 -3.202 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.131 -0.656 -2.657 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.217 0.160 -4.236 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.036 -1.608 -4.157 1.00 8.12 H new ATOM 417 N LYS A 27 0.552 -1.045 -4.995 1.00 2.64 N ATOM 418 CA LYS A 27 1.958 -0.984 -5.253 1.00 4.14 C ATOM 419 C LYS A 27 2.345 -0.576 -6.633 1.00 5.58 C ATOM 420 O LYS A 27 3.335 0.128 -6.828 1.00 4.11 O ATOM 421 CB LYS A 27 2.793 -2.236 -4.937 1.00 3.97 C ATOM 422 CG LYS A 27 2.785 -2.586 -3.448 1.00 7.45 C ATOM 423 CD LYS A 27 3.783 -3.696 -3.113 1.00 9.02 C ATOM 424 CE LYS A 27 3.805 -4.041 -1.622 1.00 12.90 C ATOM 425 NZ LYS A 27 4.691 -5.210 -1.428 1.00 15.47 N ATOM 0 H LYS A 27 0.284 -1.962 -4.638 1.00 2.64 H new ATOM 0 HA LYS A 27 2.199 -0.204 -4.530 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.406 -3.080 -5.507 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.820 -2.075 -5.263 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.024 -1.696 -2.866 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.783 -2.899 -3.155 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.532 -4.589 -3.685 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.781 -3.388 -3.425 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.165 -3.192 -1.041 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.798 -4.265 -1.269 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.246 -5.876 -0.765 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.847 -5.682 -2.341 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.603 -4.894 -1.041 1.00 15.47 H new ATOM 439 N ALA A 28 1.490 -0.885 -7.624 1.00 6.61 N ATOM 440 CA ALA A 28 1.759 -0.609 -9.002 1.00 7.74 C ATOM 441 C ALA A 28 1.660 0.850 -9.283 1.00 9.17 C ATOM 442 O ALA A 28 2.418 1.338 -10.120 1.00 11.45 O ATOM 443 CB ALA A 28 0.808 -1.416 -9.903 1.00 7.68 C ATOM 0 H ALA A 28 0.590 -1.338 -7.464 1.00 6.61 H new ATOM 0 HA ALA A 28 2.781 -0.916 -9.223 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.024 -1.196 -10.949 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.949 -2.481 -9.719 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.223 -1.143 -9.680 1.00 7.68 H new ATOM 449 N LYS A 29 0.790 1.625 -8.609 1.00 8.96 N ATOM 450 CA LYS A 29 0.820 3.051 -8.715 1.00 7.90 C ATOM 451 C LYS A 29 1.994 3.705 -8.071 1.00 6.92 C ATOM 452 O LYS A 29 2.410 4.822 -8.374 1.00 6.87 O ATOM 453 CB LYS A 29 -0.502 3.487 -8.062 1.00 10.28 C ATOM 454 CG LYS A 29 -1.761 2.998 -8.781 1.00 14.94 C ATOM 455 CD LYS A 29 -3.016 3.668 -8.218 1.00 19.69 C ATOM 456 CE LYS A 29 -4.287 3.507 -9.055 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.450 2.097 -9.474 1.00 24.98 N ATOM 0 H LYS A 29 0.065 1.263 -7.990 1.00 8.96 H new ATOM 0 HA LYS A 29 0.924 3.358 -9.756 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.522 3.123 -7.035 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.527 4.576 -8.015 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.680 3.210 -9.847 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.845 1.916 -8.677 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.205 3.265 -7.223 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.814 4.732 -8.098 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.154 3.824 -8.476 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.237 4.151 -9.933 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.399 1.962 -9.877 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.733 1.863 -10.190 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.333 1.474 -8.650 1.00 24.98 H new ATOM 471 N ILE A 30 2.699 3.061 -7.124 1.00 4.57 N ATOM 472 CA ILE A 30 3.863 3.657 -6.545 1.00 5.58 C ATOM 473 C ILE A 30 5.081 3.378 -7.356 1.00 7.26 C ATOM 474 O ILE A 30 5.999 4.197 -7.374 1.00 9.46 O ATOM 475 CB ILE A 30 3.919 3.222 -5.110 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.605 3.481 -4.355 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.116 3.937 -4.460 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.657 2.996 -2.907 1.00 2.00 C ATOM 0 H ILE A 30 2.466 2.136 -6.762 1.00 4.57 H new ATOM 0 HA ILE A 30 3.813 4.746 -6.554 1.00 5.58 H new ATOM 0 HB ILE A 30 4.052 2.141 -5.060 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.386 4.549 -4.370 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.787 2.980 -4.873 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.189 3.645 -3.412 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.033 3.658 -4.980 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.975 5.016 -4.527 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.704 3.203 -2.420 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.848 1.923 -2.889 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.456 3.515 -2.378 1.00 2.00 H new ATOM 490 N GLN A 31 5.103 2.241 -8.075 1.00 7.06 N ATOM 491 CA GLN A 31 6.046 1.731 -9.021 1.00 8.67 C ATOM 492 C GLN A 31 6.089 2.626 -10.212 1.00 10.90 C ATOM 493 O GLN A 31 7.174 2.931 -10.704 1.00 9.63 O ATOM 494 CB GLN A 31 5.722 0.309 -9.509 1.00 9.12 C ATOM 495 CG GLN A 31 6.793 -0.357 -10.374 1.00 10.76 C ATOM 496 CD GLN A 31 6.335 -1.732 -10.840 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.157 -2.070 -10.735 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.259 -2.613 -11.309 1.00 14.76 N ATOM 0 H GLN A 31 4.333 1.580 -7.970 1.00 7.06 H new ATOM 0 HA GLN A 31 7.004 1.694 -8.503 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.541 -0.321 -8.638 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.792 0.343 -10.077 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.011 0.271 -11.238 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.719 -0.450 -9.806 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.235 -2.330 -11.395 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.976 -3.556 -11.575 1.00 14.76 H new ATOM 507 N ASP A 32 4.941 3.139 -10.689 1.00 10.93 N ATOM 508 CA ASP A 32 4.879 4.103 -11.743 1.00 14.01 C ATOM 509 C ASP A 32 5.269 5.456 -11.255 1.00 14.04 C ATOM 510 O ASP A 32 6.025 6.130 -11.952 1.00 13.39 O ATOM 511 CB ASP A 32 3.432 4.066 -12.263 1.00 18.01 C ATOM 512 CG ASP A 32 3.439 4.824 -13.583 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.166 4.447 -14.540 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.603 5.755 -13.738 1.00 26.29 O ATOM 0 H ASP A 32 4.024 2.874 -10.329 1.00 10.93 H new ATOM 0 HA ASP A 32 5.580 3.872 -12.545 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.095 3.039 -12.405 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.750 4.530 -11.551 1.00 18.01 H new ATOM 519 N LYS A 33 4.686 5.946 -10.146 1.00 14.22 N ATOM 520 CA LYS A 33 4.992 7.277 -9.723 1.00 14.00 C ATOM 521 C LYS A 33 6.344 7.466 -9.126 1.00 12.37 C ATOM 522 O LYS A 33 7.162 8.178 -9.707 1.00 12.17 O ATOM 523 CB LYS A 33 3.860 7.622 -8.740 1.00 18.62 C ATOM 524 CG LYS A 33 3.894 8.973 -8.022 1.00 24.00 C ATOM 525 CD LYS A 33 3.722 10.160 -8.972 1.00 27.61 C ATOM 526 CE LYS A 33 2.304 10.168 -9.546 1.00 27.64 C ATOM 527 NZ LYS A 33 2.058 11.365 -10.380 1.00 30.06 N ATOM 0 H LYS A 33 4.023 5.440 -9.558 1.00 14.22 H new ATOM 0 HA LYS A 33 5.041 7.946 -10.582 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.919 7.562 -9.286 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.836 6.843 -7.978 1.00 18.62 H new ATOM 0 HG2 LYS A 33 3.105 8.999 -7.271 1.00 24.00 H new ATOM 0 HG3 LYS A 33 4.841 9.073 -7.492 1.00 24.00 H new ATOM 0 HD2 LYS A 33 3.914 11.092 -8.441 1.00 27.61 H new ATOM 0 HD3 LYS A 33 4.450 10.098 -9.781 1.00 27.61 H new ATOM 0 HE2 LYS A 33 2.148 9.270 -10.144 1.00 27.64 H new ATOM 0 HE3 LYS A 33 1.581 10.138 -8.731 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.087 11.336 -10.752 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 2.182 12.221 -9.803 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 2.732 11.381 -11.172 1.00 30.06 H new ATOM 541 N GLU A 34 6.600 6.934 -7.918 1.00 10.11 N ATOM 542 CA GLU A 34 7.869 7.137 -7.291 1.00 10.07 C ATOM 543 C GLU A 34 8.980 6.448 -8.007 1.00 9.32 C ATOM 544 O GLU A 34 10.014 7.041 -8.310 1.00 11.61 O ATOM 545 CB GLU A 34 7.784 6.735 -5.809 1.00 14.77 C ATOM 546 CG GLU A 34 6.672 7.391 -4.987 1.00 18.75 C ATOM 547 CD GLU A 34 6.878 8.882 -4.759 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.882 9.265 -4.100 1.00 25.19 O ATOM 549 OE2 GLU A 34 5.995 9.683 -5.165 1.00 21.95 O ATOM 0 H GLU A 34 5.940 6.371 -7.382 1.00 10.11 H new ATOM 0 HA GLU A 34 8.111 8.198 -7.346 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.656 5.654 -5.755 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.739 6.966 -5.337 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.719 7.238 -5.494 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.603 6.891 -4.021 1.00 18.75 H new ATOM 556 N GLY A 35 8.803 5.145 -8.289 1.00 7.22 N ATOM 557 CA GLY A 35 9.775 4.293 -8.901 1.00 6.29 C ATOM 558 C GLY A 35 10.527 3.342 -8.035 1.00 6.93 C ATOM 559 O GLY A 35 11.568 2.820 -8.431 1.00 7.41 O ATOM 0 H GLY A 35 7.932 4.659 -8.078 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.269 3.712 -9.672 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.502 4.928 -9.407 1.00 6.29 H new ATOM 563 N ILE A 36 9.886 3.078 -6.882 1.00 5.86 N ATOM 564 CA ILE A 36 10.203 2.056 -5.934 1.00 6.07 C ATOM 565 C ILE A 36 9.598 0.772 -6.388 1.00 6.36 C ATOM 566 O ILE A 36 8.439 0.823 -6.797 1.00 6.18 O ATOM 567 CB ILE A 36 9.726 2.415 -4.558 1.00 7.47 C ATOM 568 CG1 ILE A 36 10.042 3.867 -4.159 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.208 1.428 -3.480 1.00 7.36 C ATOM 570 CD1 ILE A 36 9.474 4.230 -2.788 1.00 9.49 C ATOM 0 H ILE A 36 9.078 3.628 -6.590 1.00 5.86 H new ATOM 0 HA ILE A 36 11.286 1.950 -5.876 1.00 6.07 H new ATOM 0 HB ILE A 36 8.640 2.333 -4.613 1.00 7.47 H new ATOM 0 HG12 ILE A 36 11.122 4.012 -4.152 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.634 4.544 -4.909 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.831 1.740 -2.506 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.837 0.429 -3.709 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.298 1.415 -3.460 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.724 5.265 -2.553 1.00 9.49 H new ATOM 0 HD12 ILE A 36 8.390 4.112 -2.800 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.902 3.572 -2.031 1.00 9.49 H new ATOM 582 N PRO A 37 10.329 -0.296 -6.509 1.00 8.65 N ATOM 583 CA PRO A 37 9.794 -1.491 -7.096 1.00 9.18 C ATOM 584 C PRO A 37 8.834 -2.139 -6.159 1.00 9.85 C ATOM 585 O PRO A 37 8.799 -1.712 -5.006 1.00 8.51 O ATOM 586 CB PRO A 37 11.004 -2.378 -7.381 1.00 11.42 C ATOM 587 CG PRO A 37 12.247 -1.778 -6.706 1.00 9.27 C ATOM 588 CD PRO A 37 11.783 -0.326 -6.508 1.00 8.33 C ATOM 0 HA PRO A 37 9.235 -1.294 -8.011 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.825 -3.387 -7.008 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.164 -2.459 -8.456 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.485 -2.270 -5.763 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.135 -1.848 -7.335 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.168 0.069 -5.568 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.174 0.307 -7.304 1.00 8.33 H new ATOM 596 N PRO A 38 8.024 -3.103 -6.483 1.00 8.71 N ATOM 597 CA PRO A 38 6.987 -3.497 -5.574 1.00 9.08 C ATOM 598 C PRO A 38 7.451 -4.498 -4.572 1.00 9.28 C ATOM 599 O PRO A 38 6.837 -4.671 -3.520 1.00 6.50 O ATOM 600 CB PRO A 38 6.055 -4.283 -6.492 1.00 10.31 C ATOM 601 CG PRO A 38 6.808 -4.613 -7.791 1.00 10.81 C ATOM 602 CD PRO A 38 7.733 -3.388 -7.880 1.00 12.00 C ATOM 0 HA PRO A 38 6.586 -2.634 -5.041 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.726 -5.200 -6.002 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.160 -3.700 -6.711 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.362 -5.550 -7.726 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.142 -4.696 -8.650 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.639 -3.605 -8.446 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.244 -2.547 -8.371 1.00 12.00 H new ATOM 610 N ASP A 39 8.609 -5.130 -4.834 1.00 11.20 N ATOM 611 CA ASP A 39 9.250 -5.971 -3.872 1.00 14.96 C ATOM 612 C ASP A 39 9.902 -5.253 -2.741 1.00 13.99 C ATOM 613 O ASP A 39 9.950 -5.699 -1.595 1.00 13.75 O ATOM 614 CB ASP A 39 10.199 -6.976 -4.547 1.00 24.16 C ATOM 615 CG ASP A 39 11.040 -6.423 -5.688 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.550 -5.920 -6.734 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.282 -6.399 -5.473 1.00 34.22 O ATOM 0 H ASP A 39 9.106 -5.057 -5.722 1.00 11.20 H new ATOM 0 HA ASP A 39 8.440 -6.528 -3.401 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.869 -7.381 -3.789 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.607 -7.809 -4.927 1.00 24.16 H new ATOM 622 N GLN A 40 10.417 -4.049 -3.048 1.00 11.60 N ATOM 623 CA GLN A 40 11.097 -3.324 -2.021 1.00 10.76 C ATOM 624 C GLN A 40 10.205 -2.673 -1.021 1.00 8.01 C ATOM 625 O GLN A 40 10.475 -2.587 0.176 1.00 8.96 O ATOM 626 CB GLN A 40 11.892 -2.123 -2.560 1.00 11.14 C ATOM 627 CG GLN A 40 13.035 -1.529 -1.734 1.00 14.85 C ATOM 628 CD GLN A 40 13.935 -0.622 -2.561 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.702 -0.405 -3.749 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.005 -0.124 -1.884 1.00 18.16 N ATOM 0 H GLN A 40 10.368 -3.595 -3.960 1.00 11.60 H new ATOM 0 HA GLN A 40 11.713 -4.109 -1.582 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.307 -2.416 -3.524 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.179 -1.321 -2.750 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.621 -0.963 -0.899 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.630 -2.337 -1.308 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.133 -0.348 -0.897 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.679 0.473 -2.363 1.00 18.16 H new ATOM 639 N GLN A 41 9.088 -2.221 -1.619 1.00 6.52 N ATOM 640 CA GLN A 41 7.922 -1.714 -0.963 1.00 3.87 C ATOM 641 C GLN A 41 7.222 -2.733 -0.131 1.00 4.79 C ATOM 642 O GLN A 41 6.948 -3.892 -0.439 1.00 6.34 O ATOM 643 CB GLN A 41 6.823 -1.362 -1.979 1.00 4.20 C ATOM 644 CG GLN A 41 7.060 -0.115 -2.834 1.00 3.20 C ATOM 645 CD GLN A 41 5.794 0.095 -3.653 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.641 0.166 -3.231 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.070 0.107 -4.985 1.00 7.13 N ATOM 0 H GLN A 41 8.994 -2.209 -2.635 1.00 6.52 H new ATOM 0 HA GLN A 41 8.305 -0.875 -0.382 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.690 -2.213 -2.646 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.886 -1.232 -1.437 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.264 0.752 -2.206 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.925 -0.249 -3.484 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.036 0.047 -5.306 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.311 0.176 -5.663 1.00 7.13 H new ATOM 656 N ARG A 42 6.838 -2.304 1.085 1.00 5.73 N ATOM 657 CA ARG A 42 5.996 -2.887 2.084 1.00 6.97 C ATOM 658 C ARG A 42 5.016 -1.864 2.546 1.00 7.15 C ATOM 659 O ARG A 42 5.411 -0.820 3.063 1.00 7.33 O ATOM 660 CB ARG A 42 6.639 -3.495 3.342 1.00 13.23 C ATOM 661 CG ARG A 42 5.705 -4.006 4.441 1.00 21.27 C ATOM 662 CD ARG A 42 6.578 -4.541 5.578 1.00 26.14 C ATOM 663 NE ARG A 42 7.052 -5.901 5.194 1.00 32.26 N ATOM 664 CZ ARG A 42 8.077 -6.646 5.703 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.824 -6.123 6.718 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.221 -7.946 5.314 1.00 36.39 N ATOM 0 H ARG A 42 7.178 -1.400 1.413 1.00 5.73 H new ATOM 0 HA ARG A 42 5.569 -3.741 1.559 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.272 -4.324 3.028 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.294 -2.742 3.781 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.060 -3.204 4.799 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.054 -4.791 4.056 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.425 -3.877 5.753 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.010 -4.584 6.507 1.00 26.14 H new ATOM 0 HE ARG A 42 6.532 -6.342 4.436 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.612 -5.194 7.081 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.595 -6.661 7.114 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.566 -8.355 4.648 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.984 -8.509 5.690 1.00 36.39 H new ATOM 680 N LEU A 43 3.734 -2.167 2.277 1.00 4.65 N ATOM 681 CA LEU A 43 2.709 -1.286 2.745 1.00 3.51 C ATOM 682 C LEU A 43 2.151 -1.807 4.024 1.00 5.56 C ATOM 683 O LEU A 43 2.025 -3.018 4.203 1.00 4.19 O ATOM 684 CB LEU A 43 1.581 -1.253 1.700 1.00 3.74 C ATOM 685 CG LEU A 43 1.821 -0.429 0.424 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.625 -0.421 -0.543 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.181 1.029 0.754 1.00 9.55 C ATOM 0 H LEU A 43 3.415 -2.985 1.758 1.00 4.65 H new ATOM 0 HA LEU A 43 3.122 -0.289 2.901 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.368 -2.280 1.403 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.684 -0.869 2.185 1.00 3.74 H new ATOM 0 HG LEU A 43 2.655 -0.927 -0.071 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.869 0.180 -1.419 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.402 -1.442 -0.854 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.245 0.004 -0.042 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.344 1.582 -0.171 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.365 1.488 1.312 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.090 1.052 1.355 1.00 9.55 H new ATOM 699 N ILE A 44 1.769 -0.958 4.994 1.00 4.58 N ATOM 700 CA ILE A 44 1.064 -1.314 6.187 1.00 5.55 C ATOM 701 C ILE A 44 0.008 -0.335 6.567 1.00 5.46 C ATOM 702 O ILE A 44 0.247 0.871 6.606 1.00 6.04 O ATOM 703 CB ILE A 44 2.029 -1.515 7.317 1.00 6.80 C ATOM 704 CG1 ILE A 44 1.488 -1.975 8.681 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.935 -0.282 7.483 1.00 7.39 C ATOM 706 CD1 ILE A 44 0.753 -3.314 8.646 1.00 13.90 C ATOM 0 H ILE A 44 1.965 0.042 4.942 1.00 4.58 H new ATOM 0 HA ILE A 44 0.546 -2.250 5.975 1.00 5.55 H new ATOM 0 HB ILE A 44 2.588 -2.390 6.985 1.00 6.80 H new ATOM 0 HG12 ILE A 44 2.319 -2.048 9.383 1.00 10.31 H new ATOM 0 HG13 ILE A 44 0.811 -1.212 9.067 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.628 -0.448 8.308 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.498 -0.118 6.564 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.322 0.594 7.695 1.00 7.39 H new ATOM 0 HD11 ILE A 44 0.404 -3.564 9.648 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -0.101 -3.243 7.972 1.00 13.90 H new ATOM 0 HD13 ILE A 44 1.430 -4.092 8.293 1.00 13.90 H new ATOM 718 N PHE A 45 -1.173 -0.826 6.981 1.00 6.75 N ATOM 719 CA PHE A 45 -2.207 -0.008 7.534 1.00 4.70 C ATOM 720 C PHE A 45 -2.091 0.174 9.008 1.00 6.34 C ATOM 721 O PHE A 45 -1.783 1.258 9.501 1.00 5.45 O ATOM 722 CB PHE A 45 -3.564 -0.402 6.926 1.00 5.51 C ATOM 723 CG PHE A 45 -4.570 0.520 7.525 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.806 1.763 6.986 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.222 0.151 8.677 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.529 2.684 7.708 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.989 1.071 9.353 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.079 2.376 8.929 1.00 6.84 C ATOM 0 H PHE A 45 -1.415 -1.815 6.930 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.088 1.032 7.229 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.547 -0.307 5.840 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.805 -1.441 7.151 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.428 2.013 6.006 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.132 -0.858 9.050 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.668 3.676 7.304 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.531 0.762 10.234 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.563 3.130 9.532 1.00 6.84 H new ATOM 738 N ALA A 46 -2.179 -0.924 9.780 1.00 6.53 N ATOM 739 CA ALA A 46 -2.129 -0.867 11.208 1.00 7.15 C ATOM 740 C ALA A 46 -1.247 -1.982 11.655 1.00 9.00 C ATOM 741 O ALA A 46 -0.029 -1.853 11.765 1.00 11.15 O ATOM 742 CB ALA A 46 -3.531 -0.956 11.834 1.00 8.99 C ATOM 0 H ALA A 46 -2.287 -1.867 9.407 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.727 0.091 11.538 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.448 -0.909 12.920 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.141 -0.125 11.480 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.999 -1.897 11.546 1.00 8.99 H new ATOM 748 N GLY A 47 -1.812 -3.180 11.890 1.00 9.35 N ATOM 749 CA GLY A 47 -0.997 -4.303 12.237 1.00 11.68 C ATOM 750 C GLY A 47 -1.392 -5.622 11.667 1.00 11.14 C ATOM 751 O GLY A 47 -0.945 -6.617 12.235 1.00 13.93 O ATOM 0 H GLY A 47 -2.813 -3.370 11.841 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.025 -4.090 11.924 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.986 -4.392 13.323 1.00 11.68 H new ATOM 755 N LYS A 48 -2.350 -5.719 10.728 1.00 10.47 N ATOM 756 CA LYS A 48 -2.481 -6.896 9.927 1.00 8.82 C ATOM 757 C LYS A 48 -1.523 -6.849 8.786 1.00 7.68 C ATOM 758 O LYS A 48 -1.453 -5.904 8.002 1.00 6.47 O ATOM 759 CB LYS A 48 -3.881 -7.024 9.303 1.00 9.74 C ATOM 760 CG LYS A 48 -4.204 -8.414 8.752 1.00 14.14 C ATOM 761 CD LYS A 48 -5.615 -8.448 8.162 1.00 16.32 C ATOM 762 CE LYS A 48 -6.729 -8.370 9.207 1.00 20.04 C ATOM 763 NZ LYS A 48 -7.017 -9.678 9.837 1.00 23.92 N ATOM 0 H LYS A 48 -3.030 -4.987 10.524 1.00 10.47 H new ATOM 0 HA LYS A 48 -2.289 -7.737 10.593 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -4.626 -6.763 10.055 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.974 -6.297 8.497 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -3.478 -8.685 7.986 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -4.119 -9.155 9.547 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -5.726 -7.617 7.465 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -5.735 -9.366 7.586 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -6.447 -7.654 9.979 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -7.636 -7.991 8.737 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -7.779 -9.566 10.536 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -7.313 -10.357 9.107 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -6.161 -10.031 10.311 1.00 23.92 H new ATOM 777 N GLN A 49 -0.798 -7.964 8.590 1.00 8.89 N ATOM 778 CA GLN A 49 0.181 -8.003 7.548 1.00 7.18 C ATOM 779 C GLN A 49 -0.461 -8.136 6.211 1.00 8.23 C ATOM 780 O GLN A 49 -1.056 -9.141 5.823 1.00 9.70 O ATOM 781 CB GLN A 49 1.129 -9.190 7.791 1.00 11.67 C ATOM 782 CG GLN A 49 2.447 -9.246 7.017 1.00 15.82 C ATOM 783 CD GLN A 49 3.479 -10.258 7.494 1.00 20.21 C ATOM 784 OE1 GLN A 49 3.761 -11.311 6.925 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.133 -9.877 8.624 1.00 20.67 N ATOM 0 H GLN A 49 -0.885 -8.820 9.138 1.00 8.89 H new ATOM 0 HA GLN A 49 0.741 -7.068 7.561 1.00 7.18 H new ATOM 0 HB2 GLN A 49 1.369 -9.210 8.854 1.00 11.67 H new ATOM 0 HB3 GLN A 49 0.577 -10.104 7.572 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.219 -9.459 5.973 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.902 -8.256 7.048 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.888 -9.001 9.084 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.869 -10.468 9.011 1.00 20.67 H new ATOM 794 N LEU A 50 -0.340 -7.104 5.356 1.00 6.51 N ATOM 795 CA LEU A 50 -0.874 -6.931 4.041 1.00 7.41 C ATOM 796 C LEU A 50 -0.166 -7.781 3.042 1.00 8.27 C ATOM 797 O LEU A 50 0.955 -7.451 2.660 1.00 8.34 O ATOM 798 CB LEU A 50 -1.095 -5.515 3.483 1.00 7.13 C ATOM 799 CG LEU A 50 -1.640 -4.459 4.459 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.853 -3.090 3.792 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.000 -4.948 4.985 1.00 8.14 C ATOM 0 H LEU A 50 0.205 -6.286 5.628 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.899 -7.265 4.206 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.145 -5.154 3.088 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.784 -5.586 2.641 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.907 -4.334 5.256 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.239 -2.383 4.527 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.904 -2.724 3.400 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.568 -3.190 2.975 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.407 -4.214 5.680 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.688 -5.077 4.150 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.870 -5.901 5.498 1.00 8.14 H new ATOM 813 N GLU A 51 -0.676 -8.935 2.575 1.00 9.43 N ATOM 814 CA GLU A 51 -0.140 -9.681 1.480 1.00 11.90 C ATOM 815 C GLU A 51 -0.243 -9.051 0.133 1.00 11.49 C ATOM 816 O GLU A 51 -0.482 -7.851 0.007 1.00 9.88 O ATOM 817 CB GLU A 51 -0.828 -11.055 1.398 1.00 16.56 C ATOM 818 CG GLU A 51 -0.552 -11.894 2.647 1.00 26.06 C ATOM 819 CD GLU A 51 -1.417 -13.139 2.780 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.564 -13.912 1.796 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.972 -13.456 3.866 1.00 32.13 O ATOM 0 H GLU A 51 -1.504 -9.369 2.983 1.00 9.43 H new ATOM 0 HA GLU A 51 0.924 -9.743 1.708 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.903 -10.919 1.280 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.475 -11.588 0.515 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.496 -12.195 2.642 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.700 -11.269 3.528 1.00 26.06 H new ATOM 828 N ASP A 52 0.095 -9.706 -0.992 1.00 12.71 N ATOM 829 CA ASP A 52 0.093 -9.132 -2.302 1.00 16.56 C ATOM 830 C ASP A 52 -1.232 -9.180 -2.982 1.00 15.83 C ATOM 831 O ASP A 52 -1.742 -8.102 -3.284 1.00 17.21 O ATOM 832 CB ASP A 52 1.138 -9.809 -3.204 1.00 21.05 C ATOM 833 CG ASP A 52 2.531 -9.983 -2.616 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.114 -8.933 -2.235 1.00 28.37 O ATOM 835 OD2 ASP A 52 2.920 -11.150 -2.344 1.00 25.82 O ATOM 0 H ASP A 52 0.384 -10.684 -0.988 1.00 12.71 H new ATOM 0 HA ASP A 52 0.343 -8.082 -2.149 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.761 -10.792 -3.485 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.225 -9.227 -4.122 1.00 21.05 H new ATOM 840 N GLY A 53 -1.766 -10.381 -3.267 1.00 15.00 N ATOM 841 CA GLY A 53 -2.924 -10.606 -4.076 1.00 11.77 C ATOM 842 C GLY A 53 -4.220 -10.689 -3.346 1.00 11.10 C ATOM 843 O GLY A 53 -5.091 -11.445 -3.772 1.00 11.25 O ATOM 0 H GLY A 53 -1.364 -11.248 -2.910 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.993 -9.803 -4.810 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.781 -11.533 -4.631 1.00 11.77 H new ATOM 847 N ARG A 54 -4.381 -9.811 -2.340 1.00 8.53 N ATOM 848 CA ARG A 54 -5.478 -9.773 -1.423 1.00 9.05 C ATOM 849 C ARG A 54 -6.037 -8.395 -1.521 1.00 8.96 C ATOM 850 O ARG A 54 -5.323 -7.413 -1.715 1.00 11.60 O ATOM 851 CB ARG A 54 -5.078 -9.976 0.048 1.00 7.97 C ATOM 852 CG ARG A 54 -4.159 -11.189 0.207 1.00 9.62 C ATOM 853 CD ARG A 54 -4.742 -12.571 -0.091 1.00 12.20 C ATOM 854 NE ARG A 54 -3.649 -13.575 0.040 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.367 -14.552 -0.870 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.224 -14.799 -1.904 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.368 -15.416 -0.524 1.00 25.50 N ATOM 0 H ARG A 54 -3.697 -9.077 -2.155 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.164 -10.579 -1.686 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.574 -9.083 0.417 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.973 -10.111 0.656 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -3.296 -11.043 -0.443 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.788 -11.196 1.232 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.553 -12.799 0.601 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.164 -12.597 -1.096 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.066 -13.528 0.875 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.080 -14.252 -1.999 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.008 -15.530 -2.581 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -1.885 -15.307 0.368 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.105 -16.171 -1.157 1.00 25.50 H new ATOM 871 N THR A 55 -7.367 -8.245 -1.387 1.00 9.05 N ATOM 872 CA THR A 55 -8.047 -7.023 -1.684 1.00 9.03 C ATOM 873 C THR A 55 -8.176 -6.049 -0.564 1.00 8.15 C ATOM 874 O THR A 55 -8.126 -6.279 0.644 1.00 5.91 O ATOM 875 CB THR A 55 -9.244 -7.022 -2.588 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.469 -7.197 -1.891 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.263 -8.122 -3.663 1.00 11.71 C ATOM 0 H THR A 55 -7.984 -8.991 -1.065 1.00 9.05 H new ATOM 0 HA THR A 55 -7.277 -6.646 -2.356 1.00 9.03 H new ATOM 0 HB THR A 55 -9.154 -6.039 -3.050 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.521 -8.113 -1.546 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.170 -8.031 -4.261 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.391 -8.015 -4.308 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.242 -9.100 -3.183 1.00 11.71 H new ATOM 885 N LEU A 56 -8.363 -4.764 -0.913 1.00 6.91 N ATOM 886 CA LEU A 56 -8.623 -3.689 -0.006 1.00 8.29 C ATOM 887 C LEU A 56 -9.914 -3.911 0.704 1.00 8.05 C ATOM 888 O LEU A 56 -10.068 -3.466 1.840 1.00 10.17 O ATOM 889 CB LEU A 56 -8.708 -2.312 -0.685 1.00 6.60 C ATOM 890 CG LEU A 56 -7.368 -1.960 -1.354 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.536 -0.867 -2.423 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.116 -1.626 -0.526 1.00 9.85 C ATOM 0 H LEU A 56 -8.331 -4.458 -1.885 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.776 -3.683 0.680 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.504 -2.315 -1.430 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.965 -1.551 0.052 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.133 -2.949 -1.748 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.568 -0.646 -2.873 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.223 -1.215 -3.194 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.936 0.036 -1.961 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.284 -1.408 -1.196 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.315 -0.756 0.100 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.860 -2.477 0.106 1.00 9.85 H new ATOM 904 N SER A 57 -10.931 -4.477 0.029 1.00 8.92 N ATOM 905 CA SER A 57 -12.266 -4.749 0.464 1.00 9.00 C ATOM 906 C SER A 57 -12.304 -5.765 1.554 1.00 9.44 C ATOM 907 O SER A 57 -13.068 -5.653 2.511 1.00 10.91 O ATOM 908 CB SER A 57 -13.116 -5.059 -0.779 1.00 10.32 C ATOM 909 OG SER A 57 -14.466 -5.378 -0.476 1.00 13.59 O ATOM 0 H SER A 57 -10.797 -4.778 -0.936 1.00 8.92 H new ATOM 0 HA SER A 57 -12.712 -3.878 0.943 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.095 -4.198 -1.447 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.666 -5.892 -1.319 1.00 10.32 H new ATOM 0 HG SER A 57 -14.953 -5.563 -1.306 1.00 13.59 H new ATOM 915 N ASP A 58 -11.500 -6.838 1.449 1.00 9.11 N ATOM 916 CA ASP A 58 -11.562 -7.970 2.321 1.00 7.91 C ATOM 917 C ASP A 58 -10.831 -7.699 3.590 1.00 9.12 C ATOM 918 O ASP A 58 -10.848 -8.434 4.577 1.00 8.61 O ATOM 919 CB ASP A 58 -11.041 -9.262 1.668 1.00 8.41 C ATOM 920 CG ASP A 58 -11.972 -9.678 0.538 1.00 11.50 C ATOM 921 OD1 ASP A 58 -13.159 -10.029 0.774 1.00 11.70 O ATOM 922 OD2 ASP A 58 -11.388 -9.741 -0.576 1.00 10.05 O ATOM 0 H ASP A 58 -10.780 -6.921 0.731 1.00 9.11 H new ATOM 0 HA ASP A 58 -12.617 -8.132 2.541 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -10.033 -9.105 1.283 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -10.978 -10.057 2.411 1.00 8.41 H new ATOM 927 N TYR A 59 -10.003 -6.640 3.639 1.00 7.97 N ATOM 928 CA TYR A 59 -9.310 -6.265 4.832 1.00 8.45 C ATOM 929 C TYR A 59 -10.075 -5.090 5.337 1.00 10.98 C ATOM 930 O TYR A 59 -9.607 -4.382 6.226 1.00 12.95 O ATOM 931 CB TYR A 59 -7.843 -5.851 4.627 1.00 7.94 C ATOM 932 CG TYR A 59 -6.860 -6.859 4.139 1.00 6.91 C ATOM 933 CD1 TYR A 59 -6.875 -8.145 4.626 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.884 -6.481 3.247 1.00 4.59 C ATOM 935 CE1 TYR A 59 -5.829 -8.977 4.304 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.882 -7.358 2.903 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.848 -8.639 3.402 1.00 6.76 C ATOM 938 OH TYR A 59 -3.831 -9.563 3.083 1.00 7.63 O ATOM 0 H TYR A 59 -9.812 -6.036 2.840 1.00 7.97 H new ATOM 0 HA TYR A 59 -9.263 -7.119 5.507 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.833 -5.018 3.924 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.475 -5.469 5.579 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -7.688 -8.493 5.246 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.904 -5.491 2.815 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -5.775 -9.943 4.783 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.105 -7.034 2.226 1.00 5.39 H new ATOM 0 HH TYR A 59 -4.092 -10.456 3.391 1.00 7.63 H new ATOM 948 N ASN A 60 -11.205 -4.694 4.723 1.00 12.38 N ATOM 949 CA ASN A 60 -12.029 -3.562 5.015 1.00 13.94 C ATOM 950 C ASN A 60 -11.360 -2.237 5.137 1.00 14.16 C ATOM 951 O ASN A 60 -11.523 -1.511 6.117 1.00 14.26 O ATOM 952 CB ASN A 60 -12.973 -3.858 6.193 1.00 19.23 C ATOM 953 CG ASN A 60 -13.991 -4.923 5.810 1.00 22.65 C ATOM 954 OD1 ASN A 60 -15.144 -4.636 5.490 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.528 -6.200 5.871 1.00 24.09 N ATOM 0 H ASN A 60 -11.579 -5.227 3.938 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.612 -3.429 4.104 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.395 -4.193 7.054 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.489 -2.945 6.491 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.147 -6.978 5.645 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.561 -6.380 6.143 1.00 24.09 H new ATOM 962 N ILE A 61 -10.502 -1.995 4.130 1.00 11.08 N ATOM 963 CA ILE A 61 -9.846 -0.743 3.913 1.00 11.78 C ATOM 964 C ILE A 61 -10.749 0.157 3.142 1.00 13.74 C ATOM 965 O ILE A 61 -11.076 -0.024 1.970 1.00 14.60 O ATOM 966 CB ILE A 61 -8.530 -0.968 3.229 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.579 -1.876 4.029 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.807 0.337 2.857 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.348 -2.321 3.242 1.00 11.42 C ATOM 0 H ILE A 61 -10.255 -2.702 3.438 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.629 -0.256 4.863 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.795 -1.482 2.305 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.255 -1.347 4.925 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.126 -2.759 4.360 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.863 0.102 2.366 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.433 0.920 2.181 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.612 0.915 3.760 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.725 -2.958 3.870 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.662 -2.878 2.359 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.777 -1.445 2.934 1.00 11.42 H new ATOM 981 N GLN A 62 -11.265 1.133 3.909 1.00 13.97 N ATOM 982 CA GLN A 62 -12.348 1.956 3.467 1.00 15.52 C ATOM 983 C GLN A 62 -11.866 3.315 3.092 1.00 13.94 C ATOM 984 O GLN A 62 -10.661 3.448 2.882 1.00 12.15 O ATOM 985 CB GLN A 62 -13.499 2.019 4.485 1.00 19.53 C ATOM 986 CG GLN A 62 -14.205 0.687 4.747 1.00 26.38 C ATOM 987 CD GLN A 62 -14.739 0.216 3.402 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.355 -0.837 2.894 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.709 0.976 2.828 1.00 32.71 N ATOM 0 H GLN A 62 -10.928 1.354 4.846 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.761 1.487 2.574 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.108 2.398 5.429 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.236 2.741 4.133 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.514 -0.043 5.169 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -15.015 0.811 5.465 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.007 1.844 3.273 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.139 0.678 1.953 1.00 32.71 H new ATOM 998 N LYS A 63 -12.740 4.283 2.760 1.00 11.73 N ATOM 999 CA LYS A 63 -12.275 5.427 2.040 1.00 11.97 C ATOM 1000 C LYS A 63 -11.697 6.467 2.938 1.00 10.41 C ATOM 1001 O LYS A 63 -12.216 6.689 4.031 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.306 6.211 1.211 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.657 6.521 1.859 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.608 7.080 0.799 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.939 7.678 1.262 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.647 6.677 2.091 1.00 25.97 N ATOM 0 H LYS A 63 -13.736 4.277 2.981 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.559 4.948 1.372 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.850 7.157 0.918 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.495 5.651 0.295 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.077 5.618 2.301 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.529 7.242 2.667 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.072 7.850 0.245 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.831 6.278 0.096 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.765 8.588 1.836 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.548 7.955 0.402 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.589 7.038 2.342 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.747 5.791 1.556 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.103 6.498 2.959 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.546 7.064 2.582 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.744 7.915 3.405 1.00 10.94 C ATOM 1022 C GLU A 64 -8.831 7.226 4.358 1.00 9.74 C ATOM 1023 O GLU A 64 -8.318 7.878 5.266 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.477 9.078 4.095 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.521 9.839 3.276 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.164 10.972 4.064 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.875 10.698 5.067 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -12.007 12.152 3.651 1.00 31.72 O ATOM 0 H GLU A 64 -10.148 6.942 1.651 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.112 8.365 2.640 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.969 8.685 4.985 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.728 9.794 4.434 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.051 10.244 2.380 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.294 9.146 2.945 1.00 24.16 H new ATOM 1035 N SER A 65 -8.501 5.946 4.107 1.00 6.85 N ATOM 1036 CA SER A 65 -7.513 5.217 4.841 1.00 6.90 C ATOM 1037 C SER A 65 -6.134 5.703 4.554 1.00 4.72 C ATOM 1038 O SER A 65 -5.796 5.739 3.372 1.00 3.91 O ATOM 1039 CB SER A 65 -7.562 3.725 4.470 1.00 7.28 C ATOM 1040 OG SER A 65 -8.804 3.204 4.922 1.00 10.56 O ATOM 0 H SER A 65 -8.938 5.399 3.366 1.00 6.85 H new ATOM 0 HA SER A 65 -7.739 5.367 5.897 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.464 3.596 3.392 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.733 3.189 4.932 1.00 7.28 H new ATOM 0 HG SER A 65 -9.476 3.300 4.215 1.00 10.56 H new ATOM 1046 N THR A 66 -5.294 5.960 5.573 1.00 4.48 N ATOM 1047 CA THR A 66 -3.966 6.437 5.342 1.00 3.80 C ATOM 1048 C THR A 66 -3.041 5.287 5.550 1.00 4.60 C ATOM 1049 O THR A 66 -3.162 4.591 6.556 1.00 5.33 O ATOM 1050 CB THR A 66 -3.575 7.554 6.263 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.362 8.714 6.034 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.087 7.928 6.163 1.00 3.40 C ATOM 0 H THR A 66 -5.535 5.837 6.557 1.00 4.48 H new ATOM 0 HA THR A 66 -3.914 6.836 4.329 1.00 3.80 H new ATOM 0 HB THR A 66 -3.758 7.177 7.269 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.085 9.424 6.650 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.869 8.742 6.854 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.476 7.062 6.418 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.859 8.245 5.145 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.154 4.908 4.613 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.349 3.730 4.717 1.00 3.85 C ATOM 1062 C LEU A 67 0.049 4.190 4.947 1.00 3.80 C ATOM 1063 O LEU A 67 0.349 5.381 4.875 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.434 2.834 3.470 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.766 2.076 3.339 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.961 2.983 3.001 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.678 0.921 2.327 1.00 8.12 C ATOM 0 H LEU A 67 -1.992 5.437 3.756 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.710 3.111 5.538 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.288 3.449 2.582 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.617 2.113 3.496 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.949 1.661 4.330 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.866 2.380 2.924 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.087 3.727 3.787 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.779 3.486 2.051 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.642 0.415 2.268 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.415 1.316 1.346 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.915 0.212 2.649 1.00 8.12 H new ATOM 1079 N HIS A 68 0.987 3.338 5.398 1.00 2.94 N ATOM 1080 CA HIS A 68 2.365 3.671 5.586 1.00 4.17 C ATOM 1081 C HIS A 68 3.221 2.847 4.686 1.00 5.32 C ATOM 1082 O HIS A 68 2.945 1.665 4.491 1.00 7.70 O ATOM 1083 CB HIS A 68 2.754 3.572 7.070 1.00 5.57 C ATOM 1084 CG HIS A 68 4.051 4.256 7.389 1.00 9.95 C ATOM 1085 ND1 HIS A 68 4.288 5.601 7.189 1.00 13.74 N ATOM 1086 CD2 HIS A 68 5.192 3.785 7.959 1.00 12.79 C ATOM 1087 CE1 HIS A 68 5.549 5.865 7.622 1.00 14.75 C ATOM 1088 NE2 HIS A 68 6.119 4.791 8.138 1.00 16.30 N ATOM 0 H HIS A 68 0.774 2.371 5.643 1.00 2.94 H new ATOM 0 HA HIS A 68 2.532 4.711 5.305 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.961 4.010 7.677 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.826 2.521 7.350 1.00 5.57 H new ATOM 0 HD2 HIS A 68 5.352 2.754 8.237 1.00 12.79 H new ATOM 0 HE1 HIS A 68 6.025 6.832 7.553 1.00 14.75 H new ATOM 0 HE2 HIS A 68 7.039 4.721 8.572 1.00 16.30 H new ATOM 1096 N LEU A 69 4.257 3.474 4.101 1.00 5.29 N ATOM 1097 CA LEU A 69 5.212 2.950 3.175 1.00 3.97 C ATOM 1098 C LEU A 69 6.539 2.740 3.820 1.00 5.07 C ATOM 1099 O LEU A 69 7.273 3.683 4.111 1.00 4.34 O ATOM 1100 CB LEU A 69 5.299 3.830 1.917 1.00 6.08 C ATOM 1101 CG LEU A 69 6.271 3.302 0.849 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.042 1.871 0.335 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.188 4.233 -0.373 1.00 6.87 C ATOM 0 H LEU A 69 4.443 4.457 4.301 1.00 5.29 H new ATOM 0 HA LEU A 69 4.868 1.967 2.852 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.305 3.917 1.478 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.607 4.834 2.209 1.00 6.08 H new ATOM 0 HG LEU A 69 7.238 3.281 1.352 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.797 1.628 -0.413 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.115 1.170 1.166 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.051 1.800 -0.114 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.870 3.880 -1.147 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.169 4.235 -0.760 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.466 5.245 -0.079 1.00 6.87 H new ATOM 1115 N VAL A 70 6.802 1.449 4.090 1.00 4.29 N ATOM 1116 CA VAL A 70 8.047 0.962 4.597 1.00 6.26 C ATOM 1117 C VAL A 70 8.916 0.441 3.505 1.00 9.22 C ATOM 1118 O VAL A 70 8.373 -0.247 2.642 1.00 9.36 O ATOM 1119 CB VAL A 70 7.815 -0.111 5.620 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.052 -0.846 6.162 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.132 0.562 6.822 1.00 8.54 C ATOM 0 H VAL A 70 6.114 0.710 3.948 1.00 4.29 H new ATOM 0 HA VAL A 70 8.559 1.801 5.067 1.00 6.26 H new ATOM 0 HB VAL A 70 7.231 -0.876 5.107 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.740 -1.593 6.892 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.573 -1.337 5.340 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.721 -0.130 6.639 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.942 -0.182 7.596 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.781 1.342 7.220 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.188 1.004 6.504 1.00 8.54 H new ATOM 1131 N LEU A 71 10.239 0.679 3.535 1.00 12.71 N ATOM 1132 CA LEU A 71 11.186 -0.064 2.763 1.00 16.06 C ATOM 1133 C LEU A 71 11.911 -1.086 3.569 1.00 18.09 C ATOM 1134 O LEU A 71 12.028 -0.991 4.790 1.00 19.26 O ATOM 1135 CB LEU A 71 12.146 0.908 2.056 1.00 17.10 C ATOM 1136 CG LEU A 71 11.505 1.851 1.024 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.518 2.646 0.183 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.537 1.213 0.013 1.00 17.51 C ATOM 0 H LEU A 71 10.662 1.407 4.111 1.00 12.71 H new ATOM 0 HA LEU A 71 10.641 -0.630 2.008 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.643 1.514 2.814 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.920 0.325 1.556 1.00 17.10 H new ATOM 0 HG LEU A 71 10.941 2.497 1.697 1.00 19.37 H new ATOM 0 HD11 LEU A 71 11.985 3.286 -0.520 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.133 3.261 0.840 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.155 1.955 -0.368 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.154 1.981 -0.658 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.064 0.455 -0.566 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.707 0.750 0.546 1.00 17.51 H new ATOM 1150 N ARG A 72 12.321 -2.172 2.890 1.00 21.47 N ATOM 1151 CA ARG A 72 12.954 -3.292 3.515 1.00 25.83 C ATOM 1152 C ARG A 72 14.364 -3.383 3.044 1.00 27.74 C ATOM 1153 O ARG A 72 14.622 -3.318 1.843 1.00 30.65 O ATOM 1154 CB ARG A 72 12.332 -4.581 2.953 1.00 28.49 C ATOM 1155 CG ARG A 72 12.867 -5.860 3.601 1.00 31.79 C ATOM 1156 CD ARG A 72 11.935 -7.065 3.460 1.00 34.05 C ATOM 1157 NE ARG A 72 11.925 -7.307 1.990 1.00 35.08 N ATOM 1158 CZ ARG A 72 11.034 -8.118 1.348 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.563 -9.275 1.897 1.00 35.02 N ATOM 1160 NH2 ARG A 72 10.705 -7.883 0.044 1.00 34.97 N ATOM 0 H ARG A 72 12.210 -2.274 1.881 1.00 21.47 H new ATOM 0 HA ARG A 72 12.858 -3.180 4.595 1.00 25.83 H new ATOM 0 HB2 ARG A 72 11.251 -4.541 3.089 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.517 -4.624 1.880 1.00 28.49 H new ATOM 0 HG2 ARG A 72 13.831 -6.105 3.155 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.044 -5.672 4.660 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.307 -7.930 4.009 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.937 -6.850 3.841 1.00 34.05 H new ATOM 0 HE ARG A 72 12.631 -6.835 1.425 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.876 -9.564 2.824 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.898 -9.851 1.381 1.00 35.02 H new ATOM 0 HH21 ARG A 72 11.125 -7.099 -0.455 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.039 -8.492 -0.432 1.00 34.97 H new ATOM 1174 N LEU A 73 15.368 -3.594 3.914 1.00 28.93 N ATOM 1175 CA LEU A 73 16.697 -3.800 3.429 1.00 30.76 C ATOM 1176 C LEU A 73 16.981 -5.253 3.256 1.00 32.18 C ATOM 1177 O LEU A 73 16.957 -5.786 2.148 1.00 32.31 O ATOM 1178 CB LEU A 73 17.698 -3.110 4.371 1.00 30.53 C ATOM 1179 CG LEU A 73 19.141 -3.079 3.838 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.339 -2.288 2.534 1.00 29.11 C ATOM 1181 CD2 LEU A 73 20.217 -2.482 4.760 1.00 29.57 C ATOM 0 H LEU A 73 15.265 -3.622 4.928 1.00 28.93 H new ATOM 0 HA LEU A 73 16.801 -3.349 2.442 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.366 -2.087 4.551 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.688 -3.622 5.333 1.00 30.53 H new ATOM 0 HG LEU A 73 19.274 -4.154 3.718 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.388 -2.326 2.241 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.726 -2.726 1.746 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.043 -1.251 2.689 1.00 29.11 H new ATOM 0 HD21 LEU A 73 21.186 -2.522 4.262 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.968 -1.445 4.986 1.00 29.57 H new ATOM 0 HD23 LEU A 73 20.261 -3.055 5.686 1.00 29.57 H new ATOM 1193 N ARG A 74 17.324 -5.981 4.334 1.00 33.82 N ATOM 1194 CA ARG A 74 17.683 -7.363 4.257 1.00 35.33 C ATOM 1195 C ARG A 74 17.575 -7.852 5.660 1.00 36.22 C ATOM 1196 O ARG A 74 18.167 -7.344 6.611 1.00 36.70 O ATOM 1197 CB ARG A 74 19.054 -7.685 3.638 1.00 36.91 C ATOM 1198 CG ARG A 74 19.646 -9.091 3.756 1.00 38.62 C ATOM 1199 CD ARG A 74 18.799 -10.148 3.044 1.00 39.75 C ATOM 1200 NE ARG A 74 18.655 -9.893 1.583 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.786 -10.516 0.735 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.984 -11.581 1.027 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.976 -10.363 -0.608 1.00 41.93 N ATOM 0 H ARG A 74 17.352 -5.601 5.280 1.00 33.82 H new ATOM 0 HA ARG A 74 17.015 -7.868 3.559 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.991 -7.450 2.575 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.775 -6.994 4.075 1.00 36.91 H new ATOM 0 HG2 ARG A 74 20.652 -9.094 3.336 1.00 38.62 H new ATOM 0 HG3 ARG A 74 19.739 -9.355 4.810 1.00 38.62 H new ATOM 0 HD2 ARG A 74 19.251 -11.128 3.193 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.810 -10.181 3.501 1.00 39.75 H new ATOM 0 HE ARG A 74 19.265 -9.184 1.177 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.999 -11.990 1.961 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.370 -11.968 0.311 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.751 -9.796 -0.952 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.343 -10.816 -1.267 1.00 41.93 H new ATOM 1217 N GLY A 75 16.870 -8.987 5.815 1.00 36.31 N ATOM 1218 CA GLY A 75 16.684 -9.654 7.066 1.00 36.07 C ATOM 1219 C GLY A 75 15.964 -10.944 6.873 1.00 36.16 C ATOM 1220 O GLY A 75 16.492 -11.775 6.136 1.00 36.26 O ATOM 0 H GLY A 75 16.411 -9.459 5.036 1.00 36.31 H new ATOM 0 HA2 GLY A 75 17.652 -9.838 7.533 1.00 36.07 H new ATOM 0 HA3 GLY A 75 16.119 -9.014 7.744 1.00 36.07 H new ATOM 1224 N GLY A 76 14.791 -11.154 7.497 1.00 36.05 N ATOM 1225 CA GLY A 76 13.995 -12.325 7.295 1.00 36.19 C ATOM 1226 C GLY A 76 12.586 -12.051 6.791 1.00 36.20 C ATOM 1227 O GLY A 76 11.857 -11.347 7.540 1.00 36.13 O ATOM 1228 OXT GLY A 76 12.124 -12.622 5.767 1.00 36.27 O ATOM 0 H GLY A 76 14.385 -10.493 8.159 1.00 36.05 H new ATOM 0 HA2 GLY A 76 14.502 -12.975 6.582 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.931 -12.872 8.236 1.00 36.19 H new TER 1232 GLY A 76