USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -43:sc= 1.15 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 THR OG1 : rot -44:sc= 0.827 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.12 K(o=1.9,f=-3.9!) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0192 USER MOD Single : A 1 MET CE :methyl -163:sc= 0 (180deg=-0.0764) USER MOD Single : A 1 MET N :NH3+ -176:sc= 1.98 (180deg=1.92) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.2 (180deg=1.13) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -76:sc= 0.00932 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.17 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 1.2 (180deg=0.765) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0363) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.889 K(o=0.89,f=-3.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 59 TYR OH : rot 50:sc= 0.744 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 62 GLN : amide:sc= -0.0194 X(o=-0.019,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -151:sc= -0.147 (180deg=-0.762) USER MOD Single : A 65 SER OG : rot 70:sc= 1.4 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.614 -7.537 -4.583 1.00 9.67 N ATOM 2 CA MET A 1 11.429 -7.980 -3.175 1.00 10.38 C ATOM 3 C MET A 1 9.978 -8.188 -2.704 1.00 9.62 C ATOM 4 O MET A 1 9.057 -7.701 -3.363 1.00 9.62 O ATOM 5 CB MET A 1 12.147 -6.942 -2.258 1.00 13.77 C ATOM 6 CG MET A 1 11.546 -5.557 -2.363 1.00 16.29 C ATOM 7 SD MET A 1 12.279 -4.335 -1.258 1.00 17.17 S ATOM 8 CE MET A 1 11.163 -2.932 -1.752 1.00 16.11 C ATOM 0 H1 MET A 1 12.630 -7.497 -4.804 1.00 9.67 H new ATOM 0 H2 MET A 1 11.147 -8.211 -5.223 1.00 9.67 H new ATOM 0 H3 MET A 1 11.195 -6.593 -4.708 1.00 9.67 H new ATOM 0 HA MET A 1 11.861 -8.979 -3.111 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.094 -7.279 -1.223 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.203 -6.897 -2.525 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.650 -5.207 -3.390 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.478 -5.622 -2.155 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.602 -1.987 -1.431 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.043 -2.927 -2.835 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.189 -3.058 -1.279 1.00 16.11 H new ATOM 20 N GLN A 2 9.706 -8.929 -1.608 1.00 9.27 N ATOM 21 CA GLN A 2 8.360 -9.327 -1.186 1.00 9.07 C ATOM 22 C GLN A 2 7.940 -8.484 -0.015 1.00 8.72 C ATOM 23 O GLN A 2 8.653 -8.446 1.014 1.00 8.22 O ATOM 24 CB GLN A 2 8.513 -10.818 -0.706 1.00 14.46 C ATOM 25 CG GLN A 2 7.180 -11.623 -0.582 1.00 17.01 C ATOM 26 CD GLN A 2 7.420 -13.155 -0.467 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.225 -13.749 0.552 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.943 -13.775 -1.568 1.00 19.49 N ATOM 0 H GLN A 2 10.437 -9.271 -0.984 1.00 9.27 H new ATOM 0 HA GLN A 2 7.624 -9.212 -1.982 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.169 -11.340 -1.402 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.010 -10.820 0.264 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.630 -11.278 0.294 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.554 -11.420 -1.451 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.100 -13.245 -2.425 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.176 -14.767 -1.532 1.00 19.49 H new ATOM 37 N ILE A 3 6.822 -7.793 -0.046 1.00 5.87 N ATOM 38 CA ILE A 3 6.380 -6.947 1.007 1.00 5.07 C ATOM 39 C ILE A 3 4.982 -7.352 1.325 1.00 4.01 C ATOM 40 O ILE A 3 4.312 -8.045 0.575 1.00 4.61 O ATOM 41 CB ILE A 3 6.529 -5.432 0.854 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.826 -4.841 -0.344 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.032 -5.078 0.911 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.666 -3.298 -0.266 1.00 10.83 C ATOM 0 H ILE A 3 6.182 -7.815 -0.840 1.00 5.87 H new ATOM 0 HA ILE A 3 7.076 -7.109 1.831 1.00 5.07 H new ATOM 0 HB ILE A 3 6.008 -4.962 1.689 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.383 -5.096 -1.245 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.840 -5.297 -0.439 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.156 -4.000 0.803 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.445 -5.397 1.868 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.556 -5.586 0.102 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.153 -2.940 -1.159 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.083 -3.037 0.617 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.650 -2.833 -0.202 1.00 10.83 H new ATOM 56 N PHE A 4 4.596 -7.161 2.639 1.00 4.55 N ATOM 57 CA PHE A 4 3.346 -7.739 3.104 1.00 4.68 C ATOM 58 C PHE A 4 2.367 -6.657 3.508 1.00 5.30 C ATOM 59 O PHE A 4 2.716 -5.794 4.313 1.00 5.58 O ATOM 60 CB PHE A 4 3.544 -8.700 4.298 1.00 4.83 C ATOM 61 CG PHE A 4 4.456 -9.842 3.894 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.920 -10.869 3.142 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.793 -9.897 4.317 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.671 -12.017 2.842 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.580 -10.994 4.039 1.00 10.61 C ATOM 66 CZ PHE A 4 6.044 -11.996 3.260 1.00 8.90 C ATOM 0 H PHE A 4 5.123 -6.635 3.336 1.00 4.55 H new ATOM 0 HA PHE A 4 2.948 -8.311 2.266 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.973 -8.161 5.143 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.581 -9.091 4.626 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.906 -10.788 2.779 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.211 -9.068 4.868 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.242 -12.864 2.328 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.588 -11.066 4.421 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.688 -12.805 2.949 1.00 8.90 H new ATOM 76 N VAL A 5 1.139 -6.656 2.960 1.00 4.44 N ATOM 77 CA VAL A 5 0.134 -5.647 3.265 1.00 3.87 C ATOM 78 C VAL A 5 -0.825 -6.335 4.209 1.00 4.93 C ATOM 79 O VAL A 5 -1.283 -7.428 3.866 1.00 6.84 O ATOM 80 CB VAL A 5 -0.564 -5.227 2.015 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.780 -4.409 2.345 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.499 -4.465 1.139 1.00 9.13 C ATOM 0 H VAL A 5 0.824 -7.360 2.293 1.00 4.44 H new ATOM 0 HA VAL A 5 0.563 -4.746 3.704 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.943 -6.076 1.446 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.279 -4.110 1.423 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.464 -5.003 2.951 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.481 -3.520 2.900 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.035 -4.136 0.209 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.868 -3.598 1.687 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.330 -5.133 0.913 1.00 9.13 H new ATOM 92 N LYS A 6 -1.145 -5.800 5.390 1.00 6.04 N ATOM 93 CA LYS A 6 -2.145 -6.414 6.294 1.00 6.12 C ATOM 94 C LYS A 6 -3.273 -5.523 6.518 1.00 6.57 C ATOM 95 O LYS A 6 -3.141 -4.321 6.742 1.00 5.76 O ATOM 96 CB LYS A 6 -1.547 -6.901 7.568 1.00 7.45 C ATOM 97 CG LYS A 6 -0.436 -7.888 7.272 1.00 11.12 C ATOM 98 CD LYS A 6 -0.158 -8.746 8.482 1.00 14.54 C ATOM 99 CE LYS A 6 -1.048 -9.936 8.615 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.526 -10.880 9.659 1.00 20.55 N ATOM 0 H LYS A 6 -0.730 -4.941 5.751 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.527 -7.301 5.788 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.155 -6.060 8.141 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.313 -7.375 8.181 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.716 -8.518 6.428 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.468 -7.352 6.983 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.877 -9.085 8.441 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.257 -8.132 9.377 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.055 -9.614 8.880 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.120 -10.451 7.657 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.161 -11.700 9.734 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.426 -11.202 9.391 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.480 -10.392 10.576 1.00 20.55 H new ATOM 114 N THR A 7 -4.470 -6.167 6.443 1.00 7.41 N ATOM 115 CA THR A 7 -5.770 -5.539 6.572 1.00 7.48 C ATOM 116 C THR A 7 -6.262 -5.478 8.029 1.00 8.75 C ATOM 117 O THR A 7 -5.644 -5.943 8.977 1.00 8.58 O ATOM 118 CB THR A 7 -6.788 -6.137 5.612 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.386 -7.314 6.157 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.130 -6.423 4.261 1.00 9.17 C ATOM 0 H THR A 7 -4.534 -7.173 6.285 1.00 7.41 H new ATOM 0 HA THR A 7 -5.649 -4.498 6.272 1.00 7.48 H new ATOM 0 HB THR A 7 -7.587 -5.411 5.460 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.037 -7.675 5.520 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.867 -6.851 3.581 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.744 -5.494 3.840 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.310 -7.128 4.398 1.00 9.17 H new ATOM 128 N LEU A 8 -7.449 -4.899 8.235 1.00 9.84 N ATOM 129 CA LEU A 8 -8.096 -4.793 9.552 1.00 14.15 C ATOM 130 C LEU A 8 -8.359 -6.195 10.154 1.00 17.37 C ATOM 131 O LEU A 8 -8.123 -6.443 11.324 1.00 17.01 O ATOM 132 CB LEU A 8 -9.344 -3.931 9.396 1.00 16.63 C ATOM 133 CG LEU A 8 -10.077 -3.714 10.805 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.378 -2.858 11.848 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.501 -3.313 10.630 1.00 18.59 C ATOM 0 H LEU A 8 -7.998 -4.484 7.482 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.444 -4.303 10.275 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.071 -2.965 8.972 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.031 -4.404 8.695 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.022 -4.709 11.247 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.994 -2.803 12.746 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.414 -3.302 12.096 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.224 -1.854 11.451 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.963 -3.176 11.608 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.550 -2.379 10.071 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.034 -4.091 10.083 1.00 18.59 H new ATOM 147 N THR A 9 -8.802 -7.160 9.360 1.00 18.33 N ATOM 148 CA THR A 9 -9.242 -8.459 9.823 1.00 19.24 C ATOM 149 C THR A 9 -8.137 -9.434 9.641 1.00 19.48 C ATOM 150 O THR A 9 -8.371 -10.657 9.598 1.00 23.14 O ATOM 151 CB THR A 9 -10.454 -8.960 9.021 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.311 -8.663 7.611 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.649 -8.220 9.547 1.00 19.70 C ATOM 0 H THR A 9 -8.865 -7.053 8.348 1.00 18.33 H new ATOM 0 HA THR A 9 -9.525 -8.366 10.872 1.00 19.24 H new ATOM 0 HB THR A 9 -10.550 -10.040 9.128 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.095 -8.994 7.126 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.541 -8.540 9.009 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.770 -8.433 10.609 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.505 -7.149 9.406 1.00 19.70 H new ATOM 161 N GLY A 10 -6.839 -8.988 9.468 1.00 19.43 N ATOM 162 CA GLY A 10 -5.679 -9.872 9.512 1.00 18.74 C ATOM 163 C GLY A 10 -5.284 -10.516 8.272 1.00 17.62 C ATOM 164 O GLY A 10 -4.324 -11.258 8.183 1.00 19.74 O ATOM 0 H GLY A 10 -6.603 -8.010 9.298 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.829 -9.295 9.878 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.876 -10.651 10.248 1.00 18.74 H new ATOM 168 N LYS A 11 -5.951 -10.244 7.147 1.00 13.56 N ATOM 169 CA LYS A 11 -5.647 -10.885 5.895 1.00 11.91 C ATOM 170 C LYS A 11 -4.351 -10.391 5.219 1.00 10.18 C ATOM 171 O LYS A 11 -4.097 -9.204 5.279 1.00 9.10 O ATOM 172 CB LYS A 11 -6.781 -10.474 4.908 1.00 13.43 C ATOM 173 CG LYS A 11 -6.786 -11.189 3.566 1.00 16.69 C ATOM 174 CD LYS A 11 -8.008 -10.923 2.670 1.00 17.92 C ATOM 175 CE LYS A 11 -7.916 -11.389 1.227 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.009 -10.898 0.455 1.00 21.93 N ATOM 0 H LYS A 11 -6.715 -9.570 7.094 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.545 -11.950 6.103 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.741 -10.649 5.395 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.707 -9.402 4.726 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.888 -10.901 3.019 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.718 -12.262 3.747 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.874 -11.402 3.127 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.201 -9.850 2.669 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.977 -11.047 0.791 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.905 -12.478 1.194 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.938 -11.260 -0.517 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.904 -11.217 0.878 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.984 -9.858 0.440 1.00 21.93 H new ATOM 190 N THR A 12 -3.493 -11.294 4.640 1.00 9.63 N ATOM 191 CA THR A 12 -2.194 -10.890 4.103 1.00 9.85 C ATOM 192 C THR A 12 -2.344 -10.739 2.620 1.00 11.66 C ATOM 193 O THR A 12 -2.814 -11.696 2.018 1.00 12.33 O ATOM 194 CB THR A 12 -1.022 -11.865 4.369 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.925 -12.260 5.707 1.00 10.91 O ATOM 196 CG2 THR A 12 0.380 -11.186 4.089 1.00 9.63 C ATOM 0 H THR A 12 -3.695 -12.289 4.545 1.00 9.63 H new ATOM 0 HA THR A 12 -1.929 -9.967 4.619 1.00 9.85 H new ATOM 0 HB THR A 12 -1.236 -12.706 3.710 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.169 -12.875 5.813 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.177 -11.902 4.287 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.429 -10.868 3.048 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.501 -10.320 4.739 1.00 9.63 H new ATOM 204 N ILE A 13 -1.994 -9.550 2.040 1.00 10.42 N ATOM 205 CA ILE A 13 -1.774 -9.411 0.573 1.00 11.84 C ATOM 206 C ILE A 13 -0.263 -9.263 0.381 1.00 10.55 C ATOM 207 O ILE A 13 0.347 -8.447 1.057 1.00 11.92 O ATOM 208 CB ILE A 13 -2.469 -8.298 -0.091 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.982 -8.274 0.439 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.384 -8.579 -1.603 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.588 -6.927 0.095 1.00 16.46 C ATOM 0 H ILE A 13 -1.860 -8.685 2.564 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.201 -10.295 0.099 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.030 -7.323 0.120 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.558 -9.077 -0.021 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -4.009 -8.438 1.516 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.886 -7.781 -2.150 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.338 -8.625 -1.906 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.868 -9.531 -1.824 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.619 -6.891 0.448 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.012 -6.136 0.575 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.569 -6.785 -0.986 1.00 16.46 H new ATOM 223 N THR A 14 0.310 -10.079 -0.457 1.00 9.39 N ATOM 224 CA THR A 14 1.709 -10.364 -0.601 1.00 9.63 C ATOM 225 C THR A 14 2.040 -9.860 -1.931 1.00 11.20 C ATOM 226 O THR A 14 1.562 -10.297 -2.926 1.00 11.63 O ATOM 227 CB THR A 14 2.152 -11.820 -0.517 1.00 10.38 C ATOM 228 OG1 THR A 14 1.668 -12.437 0.718 1.00 16.30 O ATOM 229 CG2 THR A 14 3.727 -12.073 -0.611 1.00 11.66 C ATOM 0 H THR A 14 -0.247 -10.614 -1.123 1.00 9.39 H new ATOM 0 HA THR A 14 2.221 -9.904 0.244 1.00 9.63 H new ATOM 0 HB THR A 14 1.710 -12.275 -1.403 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.213 -12.129 1.473 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.929 -13.142 -0.540 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.100 -11.695 -1.563 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.228 -11.554 0.206 1.00 11.66 H new ATOM 237 N LEU A 15 3.040 -8.965 -1.963 1.00 8.29 N ATOM 238 CA LEU A 15 3.318 -8.115 -3.147 1.00 9.03 C ATOM 239 C LEU A 15 4.684 -8.267 -3.540 1.00 8.59 C ATOM 240 O LEU A 15 5.542 -8.240 -2.669 1.00 7.79 O ATOM 241 CB LEU A 15 2.899 -6.634 -2.845 1.00 11.08 C ATOM 242 CG LEU A 15 1.381 -6.461 -2.691 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.085 -4.920 -2.474 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.542 -6.911 -3.838 1.00 15.27 C ATOM 0 H LEU A 15 3.676 -8.806 -1.182 1.00 8.29 H new ATOM 0 HA LEU A 15 2.720 -8.431 -4.001 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.392 -6.302 -1.931 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.253 -5.990 -3.650 1.00 11.08 H new ATOM 0 HG LEU A 15 1.107 -7.100 -1.852 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.012 -4.768 -2.361 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.597 -4.574 -1.576 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.443 -4.356 -3.335 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.510 -6.737 -3.610 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.817 -6.351 -4.732 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.705 -7.975 -4.012 1.00 15.27 H new ATOM 256 N GLU A 16 4.947 -8.420 -4.850 1.00 11.04 N ATOM 257 CA GLU A 16 6.251 -8.183 -5.386 1.00 11.50 C ATOM 258 C GLU A 16 6.495 -6.731 -5.988 1.00 10.13 C ATOM 259 O GLU A 16 5.686 -6.195 -6.755 1.00 9.83 O ATOM 260 CB GLU A 16 6.416 -9.255 -6.480 1.00 17.22 C ATOM 261 CG GLU A 16 7.681 -9.154 -7.290 1.00 23.33 C ATOM 262 CD GLU A 16 8.925 -9.541 -6.527 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.010 -10.641 -5.916 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.824 -8.670 -6.403 1.00 28.90 O ATOM 0 H GLU A 16 4.254 -8.709 -5.540 1.00 11.04 H new ATOM 0 HA GLU A 16 6.985 -8.241 -4.582 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.381 -10.238 -6.011 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.564 -9.195 -7.157 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.591 -9.793 -8.168 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.790 -8.131 -7.650 1.00 23.33 H new ATOM 271 N VAL A 17 7.560 -6.018 -5.521 1.00 8.99 N ATOM 272 CA VAL A 17 7.934 -4.591 -5.817 1.00 8.85 C ATOM 273 C VAL A 17 9.445 -4.502 -5.879 1.00 8.04 C ATOM 274 O VAL A 17 10.107 -5.454 -5.486 1.00 8.99 O ATOM 275 CB VAL A 17 7.496 -3.660 -4.736 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.998 -3.427 -4.835 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.838 -4.185 -3.304 1.00 10.54 C ATOM 0 H VAL A 17 8.230 -6.449 -4.884 1.00 8.99 H new ATOM 0 HA VAL A 17 7.450 -4.309 -6.752 1.00 8.85 H new ATOM 0 HB VAL A 17 8.043 -2.729 -4.882 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.683 -2.747 -4.044 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.761 -2.990 -5.805 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.474 -4.377 -4.727 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.495 -3.465 -2.561 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.342 -5.141 -3.139 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.916 -4.315 -3.212 1.00 10.54 H new ATOM 287 N GLU A 18 10.041 -3.350 -6.346 1.00 7.29 N ATOM 288 CA GLU A 18 11.394 -2.930 -6.143 1.00 7.08 C ATOM 289 C GLU A 18 11.374 -1.654 -5.381 1.00 6.45 C ATOM 290 O GLU A 18 10.293 -1.111 -5.200 1.00 5.28 O ATOM 291 CB GLU A 18 12.119 -2.662 -7.517 1.00 10.28 C ATOM 292 CG GLU A 18 12.057 -3.735 -8.580 1.00 12.65 C ATOM 293 CD GLU A 18 12.816 -4.974 -8.084 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.939 -4.809 -7.542 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.329 -6.106 -8.268 1.00 18.17 O ATOM 0 H GLU A 18 9.517 -2.677 -6.905 1.00 7.29 H new ATOM 0 HA GLU A 18 11.927 -3.716 -5.608 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.701 -1.749 -7.941 1.00 10.28 H new ATOM 0 HB3 GLU A 18 13.170 -2.463 -7.306 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.020 -3.991 -8.797 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.497 -3.371 -9.509 1.00 12.65 H new ATOM 302 N PRO A 19 12.495 -1.132 -4.907 1.00 7.24 N ATOM 303 CA PRO A 19 12.498 0.162 -4.105 1.00 7.07 C ATOM 304 C PRO A 19 11.920 1.410 -4.852 1.00 6.65 C ATOM 305 O PRO A 19 11.533 2.377 -4.234 1.00 6.37 O ATOM 306 CB PRO A 19 13.941 0.252 -3.646 1.00 7.61 C ATOM 307 CG PRO A 19 14.338 -1.250 -3.492 1.00 8.16 C ATOM 308 CD PRO A 19 13.690 -1.888 -4.670 1.00 7.49 C ATOM 0 HA PRO A 19 11.803 0.154 -3.265 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.568 0.765 -4.375 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.035 0.796 -2.706 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.420 -1.385 -3.503 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.974 -1.670 -2.554 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.347 -1.866 -5.539 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.459 -2.935 -4.472 1.00 7.49 H new ATOM 316 N SER A 20 11.936 1.375 -6.224 1.00 6.80 N ATOM 317 CA SER A 20 11.579 2.376 -7.177 1.00 6.28 C ATOM 318 C SER A 20 10.130 2.212 -7.637 1.00 8.45 C ATOM 319 O SER A 20 9.599 3.070 -8.362 1.00 7.26 O ATOM 320 CB SER A 20 12.501 2.344 -8.410 1.00 8.57 C ATOM 321 OG SER A 20 12.666 1.076 -9.003 1.00 11.13 O ATOM 0 H SER A 20 12.242 0.527 -6.701 1.00 6.80 H new ATOM 0 HA SER A 20 11.693 3.336 -6.674 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.103 3.029 -9.159 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.481 2.722 -8.121 1.00 8.57 H new ATOM 0 HG SER A 20 13.263 1.152 -9.776 1.00 11.13 H new ATOM 327 N ASP A 21 9.362 1.173 -7.179 1.00 7.50 N ATOM 328 CA ASP A 21 7.920 1.080 -7.326 1.00 7.70 C ATOM 329 C ASP A 21 7.196 2.133 -6.507 1.00 7.08 C ATOM 330 O ASP A 21 7.685 2.521 -5.421 1.00 8.11 O ATOM 331 CB ASP A 21 7.419 -0.331 -7.186 1.00 11.00 C ATOM 332 CG ASP A 21 7.676 -1.185 -8.407 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.116 -0.868 -9.521 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.550 -2.099 -8.329 1.00 14.36 O ATOM 0 H ASP A 21 9.763 0.373 -6.690 1.00 7.50 H new ATOM 0 HA ASP A 21 7.664 1.333 -8.355 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.896 -0.794 -6.322 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.348 -0.310 -6.986 1.00 11.00 H new ATOM 339 N THR A 22 6.051 2.596 -6.961 1.00 5.37 N ATOM 340 CA THR A 22 5.344 3.718 -6.308 1.00 6.01 C ATOM 341 C THR A 22 4.283 3.160 -5.371 1.00 8.01 C ATOM 342 O THR A 22 3.964 1.981 -5.364 1.00 8.11 O ATOM 343 CB THR A 22 4.789 4.871 -7.204 1.00 8.92 C ATOM 344 OG1 THR A 22 3.769 4.504 -8.103 1.00 10.22 O ATOM 345 CG2 THR A 22 5.924 5.698 -7.832 1.00 9.65 C ATOM 0 H THR A 22 5.575 2.222 -7.782 1.00 5.37 H new ATOM 0 HA THR A 22 6.127 4.246 -5.764 1.00 6.01 H new ATOM 0 HB THR A 22 4.258 5.535 -6.523 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.003 3.655 -8.534 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.499 6.490 -8.448 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.532 6.139 -7.043 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.546 5.051 -8.451 1.00 9.65 H new ATOM 353 N ILE A 23 3.646 4.028 -4.512 1.00 8.32 N ATOM 354 CA ILE A 23 2.471 3.743 -3.701 1.00 9.92 C ATOM 355 C ILE A 23 1.289 3.451 -4.610 1.00 10.01 C ATOM 356 O ILE A 23 0.449 2.573 -4.285 1.00 8.71 O ATOM 357 CB ILE A 23 2.242 4.902 -2.818 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.453 5.181 -1.975 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.010 4.762 -2.018 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.788 3.999 -1.044 1.00 12.30 C ATOM 0 H ILE A 23 3.977 4.984 -4.382 1.00 8.32 H new ATOM 0 HA ILE A 23 2.612 2.860 -3.078 1.00 9.92 H new ATOM 0 HB ILE A 23 2.083 5.774 -3.452 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.306 5.387 -2.621 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.282 6.077 -1.378 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.886 5.640 -1.384 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.152 4.671 -2.684 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.081 3.871 -1.394 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.670 4.241 -0.451 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.945 3.809 -0.379 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.986 3.109 -1.642 1.00 12.30 H new ATOM 372 N GLU A 24 1.167 4.225 -5.726 1.00 9.54 N ATOM 373 CA GLU A 24 0.110 4.028 -6.736 1.00 11.81 C ATOM 374 C GLU A 24 0.152 2.590 -7.270 1.00 11.14 C ATOM 375 O GLU A 24 -0.855 1.864 -7.373 1.00 10.62 O ATOM 376 CB GLU A 24 0.226 5.028 -7.968 1.00 19.24 C ATOM 377 CG GLU A 24 -0.925 4.937 -8.925 1.00 27.76 C ATOM 378 CD GLU A 24 -0.697 5.838 -10.106 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.011 5.406 -11.062 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.260 6.901 -10.129 1.00 34.80 O ATOM 0 H GLU A 24 1.799 4.996 -5.941 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.834 4.230 -6.230 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.295 6.049 -7.592 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.152 4.823 -8.506 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.045 3.908 -9.263 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.849 5.216 -8.420 1.00 27.76 H new ATOM 387 N ASN A 25 1.367 2.118 -7.503 1.00 9.43 N ATOM 388 CA ASN A 25 1.600 0.737 -7.818 1.00 10.96 C ATOM 389 C ASN A 25 1.156 -0.271 -6.709 1.00 9.68 C ATOM 390 O ASN A 25 0.471 -1.193 -7.042 1.00 9.33 O ATOM 391 CB ASN A 25 3.105 0.418 -8.085 1.00 16.78 C ATOM 392 CG ASN A 25 3.606 1.036 -9.410 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.372 2.014 -9.414 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.224 0.551 -10.558 1.00 24.70 N ATOM 0 H ASN A 25 2.212 2.689 -7.477 1.00 9.43 H new ATOM 0 HA ASN A 25 0.990 0.604 -8.711 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.707 0.796 -7.259 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.246 -0.662 -8.114 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.554 0.974 -11.426 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.595 -0.252 -10.589 1.00 24.70 H new ATOM 401 N VAL A 26 1.480 -0.115 -5.400 1.00 6.52 N ATOM 402 CA VAL A 26 1.002 -1.001 -4.348 1.00 5.53 C ATOM 403 C VAL A 26 -0.465 -1.224 -4.282 1.00 4.42 C ATOM 404 O VAL A 26 -0.877 -2.350 -4.266 1.00 3.40 O ATOM 405 CB VAL A 26 1.549 -0.585 -3.021 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.104 -1.450 -1.849 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.084 -0.564 -3.072 1.00 8.12 C ATOM 0 H VAL A 26 2.082 0.635 -5.061 1.00 6.52 H new ATOM 0 HA VAL A 26 1.392 -1.980 -4.627 1.00 5.53 H new ATOM 0 HB VAL A 26 1.141 0.410 -2.840 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.550 -1.073 -0.929 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.018 -1.418 -1.765 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.425 -2.479 -2.013 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.476 -0.260 -2.102 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.454 -1.560 -3.317 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.413 0.143 -3.834 1.00 8.12 H new ATOM 417 N LYS A 27 -1.230 -0.120 -4.396 1.00 2.64 N ATOM 418 CA LYS A 27 -2.685 -0.140 -4.319 1.00 4.14 C ATOM 419 C LYS A 27 -3.220 -0.839 -5.603 1.00 5.58 C ATOM 420 O LYS A 27 -4.344 -1.435 -5.520 1.00 4.11 O ATOM 421 CB LYS A 27 -3.149 1.365 -4.183 1.00 3.97 C ATOM 422 CG LYS A 27 -2.801 1.986 -2.774 1.00 7.45 C ATOM 423 CD LYS A 27 -3.226 3.468 -2.557 1.00 9.02 C ATOM 424 CE LYS A 27 -2.832 4.365 -3.730 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.049 5.696 -3.150 1.00 15.47 N ATOM 0 H LYS A 27 -0.843 0.812 -4.545 1.00 2.64 H new ATOM 0 HA LYS A 27 -3.074 -0.697 -3.466 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.675 1.959 -4.964 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.225 1.425 -4.346 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.274 1.377 -2.004 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.724 1.912 -2.622 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.305 3.516 -2.413 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.765 3.845 -1.644 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.797 4.212 -4.036 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.453 4.192 -4.609 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.283 6.370 -3.906 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.833 5.654 -2.468 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.184 6.008 -2.664 1.00 15.47 H new ATOM 439 N ALA A 28 -2.544 -0.602 -6.692 1.00 6.61 N ATOM 440 CA ALA A 28 -2.946 -1.009 -8.010 1.00 7.74 C ATOM 441 C ALA A 28 -2.635 -2.474 -8.275 1.00 9.17 C ATOM 442 O ALA A 28 -3.331 -3.116 -9.030 1.00 11.45 O ATOM 443 CB ALA A 28 -2.228 -0.185 -9.109 1.00 7.68 C ATOM 0 H ALA A 28 -1.658 -0.097 -6.685 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.022 -0.841 -8.049 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.559 -0.523 -10.091 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.469 0.871 -8.988 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.150 -0.323 -9.022 1.00 7.68 H new ATOM 449 N LYS A 29 -1.639 -3.059 -7.616 1.00 8.96 N ATOM 450 CA LYS A 29 -1.445 -4.507 -7.431 1.00 7.90 C ATOM 451 C LYS A 29 -2.440 -5.126 -6.513 1.00 6.92 C ATOM 452 O LYS A 29 -2.870 -6.255 -6.760 1.00 6.87 O ATOM 453 CB LYS A 29 -0.031 -4.800 -6.941 1.00 10.28 C ATOM 454 CG LYS A 29 1.091 -4.509 -7.955 1.00 14.94 C ATOM 455 CD LYS A 29 2.443 -4.473 -7.329 1.00 19.69 C ATOM 456 CE LYS A 29 3.535 -4.422 -8.339 1.00 22.63 C ATOM 457 NZ LYS A 29 3.966 -5.765 -8.852 1.00 24.98 N ATOM 0 H LYS A 29 -0.902 -2.513 -7.170 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.598 -4.960 -8.411 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.153 -4.212 -6.042 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.026 -5.850 -6.653 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.077 -5.272 -8.734 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.896 -3.553 -8.441 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.515 -3.603 -6.676 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.573 -5.355 -6.701 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.207 -3.813 -9.181 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.397 -3.920 -7.900 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.519 -5.642 -9.724 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.552 -6.239 -8.135 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.127 -6.346 -9.053 1.00 24.98 H new ATOM 471 N ILE A 30 -2.901 -4.511 -5.415 1.00 4.57 N ATOM 472 CA ILE A 30 -4.108 -4.909 -4.776 1.00 5.58 C ATOM 473 C ILE A 30 -5.448 -4.777 -5.545 1.00 7.26 C ATOM 474 O ILE A 30 -6.194 -5.736 -5.531 1.00 9.46 O ATOM 475 CB ILE A 30 -4.229 -4.259 -3.390 1.00 5.36 C ATOM 476 CG1 ILE A 30 -3.092 -4.701 -2.497 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.566 -4.569 -2.730 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.936 -3.712 -1.311 1.00 2.00 C ATOM 0 H ILE A 30 -2.429 -3.727 -4.965 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.978 -5.990 -4.718 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.174 -3.180 -3.533 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -3.283 -5.706 -2.121 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.165 -4.746 -3.069 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.609 -4.090 -1.752 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.376 -4.192 -3.354 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.671 -5.647 -2.611 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.115 -4.037 -0.672 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.724 -2.714 -1.695 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.859 -3.690 -0.732 1.00 2.00 H new ATOM 490 N GLN A 31 -5.697 -3.703 -6.339 1.00 7.06 N ATOM 491 CA GLN A 31 -6.736 -3.723 -7.359 1.00 8.67 C ATOM 492 C GLN A 31 -6.668 -4.938 -8.333 1.00 10.90 C ATOM 493 O GLN A 31 -7.621 -5.680 -8.496 1.00 9.63 O ATOM 494 CB GLN A 31 -6.763 -2.496 -8.217 1.00 9.12 C ATOM 495 CG GLN A 31 -8.021 -2.282 -9.040 1.00 10.76 C ATOM 496 CD GLN A 31 -7.818 -1.267 -10.240 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.106 -0.066 -10.166 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.228 -1.763 -11.313 1.00 14.76 N ATOM 0 H GLN A 31 -5.185 -2.823 -6.280 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.639 -3.788 -6.752 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.621 -1.626 -7.576 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.911 -2.534 -8.896 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.355 -3.241 -9.436 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.814 -1.912 -8.390 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.998 -2.756 -11.356 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.002 -1.153 -12.099 1.00 14.76 H new ATOM 507 N ASP A 32 -5.437 -5.129 -8.954 1.00 10.93 N ATOM 508 CA ASP A 32 -5.202 -6.272 -9.827 1.00 14.01 C ATOM 509 C ASP A 32 -5.436 -7.605 -9.086 1.00 14.04 C ATOM 510 O ASP A 32 -6.151 -8.535 -9.503 1.00 13.39 O ATOM 511 CB ASP A 32 -3.803 -6.159 -10.508 1.00 18.01 C ATOM 512 CG ASP A 32 -3.577 -7.030 -11.764 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.569 -7.568 -12.312 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.421 -7.148 -12.201 1.00 25.17 O ATOM 0 H ASP A 32 -4.638 -4.504 -8.847 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.935 -6.263 -10.634 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.640 -5.117 -10.781 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.043 -6.418 -9.771 1.00 18.01 H new ATOM 519 N LYS A 33 -4.817 -7.811 -7.895 1.00 14.22 N ATOM 520 CA LYS A 33 -5.113 -9.027 -7.072 1.00 14.00 C ATOM 521 C LYS A 33 -6.478 -9.223 -6.428 1.00 12.37 C ATOM 522 O LYS A 33 -7.155 -10.266 -6.638 1.00 12.17 O ATOM 523 CB LYS A 33 -4.126 -9.188 -5.914 1.00 18.62 C ATOM 524 CG LYS A 33 -2.724 -9.642 -6.373 1.00 24.00 C ATOM 525 CD LYS A 33 -1.614 -9.742 -5.368 1.00 27.61 C ATOM 526 CE LYS A 33 -0.255 -9.710 -5.989 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.072 -10.882 -6.909 1.00 30.06 N ATOM 0 H LYS A 33 -4.130 -7.177 -7.487 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.044 -9.762 -7.874 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.039 -8.240 -5.384 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.523 -9.914 -5.205 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.834 -10.622 -6.837 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.397 -8.955 -7.153 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.701 -8.921 -4.657 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.727 -10.667 -4.802 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.123 -8.781 -6.543 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.508 -9.728 -5.211 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.904 -10.893 -7.267 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.261 -11.763 -6.390 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.733 -10.803 -7.708 1.00 30.06 H new ATOM 541 N GLU A 34 -7.023 -8.277 -5.665 1.00 10.11 N ATOM 542 CA GLU A 34 -8.229 -8.440 -4.829 1.00 10.07 C ATOM 543 C GLU A 34 -9.405 -7.665 -5.357 1.00 9.32 C ATOM 544 O GLU A 34 -10.467 -7.778 -4.802 1.00 11.61 O ATOM 545 CB GLU A 34 -7.914 -8.068 -3.353 1.00 14.77 C ATOM 546 CG GLU A 34 -6.854 -9.023 -2.686 1.00 18.75 C ATOM 547 CD GLU A 34 -7.291 -10.447 -2.560 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.430 -10.749 -2.139 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.485 -11.320 -2.963 1.00 21.95 O ATOM 0 H GLU A 34 -6.628 -7.338 -5.604 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.518 -9.490 -4.868 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.545 -7.043 -3.314 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.836 -8.097 -2.773 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.935 -8.989 -3.271 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.614 -8.641 -1.694 1.00 18.75 H new ATOM 556 N GLY A 35 -9.291 -6.879 -6.441 1.00 7.22 N ATOM 557 CA GLY A 35 -10.387 -6.153 -7.049 1.00 6.29 C ATOM 558 C GLY A 35 -10.774 -4.842 -6.363 1.00 6.93 C ATOM 559 O GLY A 35 -11.664 -4.160 -6.881 1.00 7.41 O ATOM 0 H GLY A 35 -8.403 -6.736 -6.922 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.125 -5.937 -8.085 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.262 -6.803 -7.070 1.00 6.29 H new ATOM 563 N ILE A 36 -10.088 -4.418 -5.250 1.00 5.86 N ATOM 564 CA ILE A 36 -10.410 -3.216 -4.521 1.00 6.07 C ATOM 565 C ILE A 36 -9.955 -1.984 -5.347 1.00 6.36 C ATOM 566 O ILE A 36 -8.776 -2.045 -5.659 1.00 6.18 O ATOM 567 CB ILE A 36 -9.788 -3.203 -3.134 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.898 -4.545 -2.423 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.441 -2.086 -2.362 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.236 -4.612 -1.034 1.00 9.49 C ATOM 0 H ILE A 36 -9.296 -4.929 -4.859 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.490 -3.180 -4.375 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.715 -3.029 -3.212 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.954 -4.795 -2.316 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.451 -5.311 -3.057 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.020 -2.044 -1.357 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.262 -1.139 -2.871 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.514 -2.266 -2.299 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.371 -5.609 -0.614 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.171 -4.399 -1.128 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.697 -3.876 -0.376 1.00 9.49 H new ATOM 582 N PRO A 37 -10.730 -0.952 -5.740 1.00 8.65 N ATOM 583 CA PRO A 37 -10.310 0.288 -6.311 1.00 9.18 C ATOM 584 C PRO A 37 -9.216 1.101 -5.504 1.00 9.85 C ATOM 585 O PRO A 37 -9.475 1.211 -4.276 1.00 8.51 O ATOM 586 CB PRO A 37 -11.579 1.128 -6.476 1.00 11.42 C ATOM 587 CG PRO A 37 -12.682 0.080 -6.510 1.00 9.27 C ATOM 588 CD PRO A 37 -12.182 -1.009 -5.581 1.00 8.33 C ATOM 0 HA PRO A 37 -9.804 0.061 -7.249 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.711 1.826 -5.649 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.556 1.719 -7.392 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.633 0.490 -6.169 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.842 -0.299 -7.520 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.480 -0.825 -4.549 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.578 -1.986 -5.858 1.00 8.33 H new ATOM 596 N PRO A 38 -8.144 1.698 -5.973 1.00 8.71 N ATOM 597 CA PRO A 38 -7.318 2.637 -5.259 1.00 9.08 C ATOM 598 C PRO A 38 -8.010 3.727 -4.471 1.00 9.28 C ATOM 599 O PRO A 38 -7.476 4.004 -3.379 1.00 6.50 O ATOM 600 CB PRO A 38 -6.390 3.172 -6.238 1.00 10.31 C ATOM 601 CG PRO A 38 -6.121 1.938 -7.159 1.00 10.81 C ATOM 602 CD PRO A 38 -7.568 1.417 -7.326 1.00 12.00 C ATOM 0 HA PRO A 38 -6.830 2.093 -4.450 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.821 4.006 -6.792 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.475 3.538 -5.772 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.665 2.217 -8.109 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.464 1.204 -6.693 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.104 1.941 -8.117 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.596 0.355 -7.571 1.00 12.00 H new ATOM 610 N ASP A 39 -9.150 4.337 -4.889 1.00 11.20 N ATOM 611 CA ASP A 39 -9.830 5.322 -4.040 1.00 14.96 C ATOM 612 C ASP A 39 -10.763 4.696 -3.001 1.00 13.99 C ATOM 613 O ASP A 39 -11.596 5.409 -2.427 1.00 13.75 O ATOM 614 CB ASP A 39 -10.722 6.227 -4.981 1.00 24.16 C ATOM 615 CG ASP A 39 -9.782 6.917 -5.946 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.804 7.585 -5.530 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.975 6.747 -7.187 1.00 35.55 O ATOM 0 H ASP A 39 -9.600 4.163 -5.788 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.059 5.874 -3.503 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.452 5.623 -5.519 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.281 6.958 -4.397 1.00 24.16 H new ATOM 622 N GLN A 40 -10.644 3.393 -2.739 1.00 11.60 N ATOM 623 CA GLN A 40 -11.147 2.808 -1.476 1.00 10.76 C ATOM 624 C GLN A 40 -9.977 2.415 -0.531 1.00 8.01 C ATOM 625 O GLN A 40 -10.214 1.877 0.542 1.00 8.96 O ATOM 626 CB GLN A 40 -12.040 1.545 -1.741 1.00 11.14 C ATOM 627 CG GLN A 40 -13.504 1.848 -2.022 1.00 14.85 C ATOM 628 CD GLN A 40 -14.342 0.711 -2.693 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.308 -0.432 -2.262 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.978 1.030 -3.858 1.00 18.16 N ATOM 0 H GLN A 40 -10.210 2.721 -3.372 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.754 3.576 -0.996 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.628 0.997 -2.588 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.979 0.886 -0.875 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.983 2.113 -1.079 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.552 2.729 -2.662 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.986 1.995 -4.187 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.446 0.303 -4.399 1.00 18.16 H new ATOM 639 N GLN A 41 -8.702 2.544 -1.000 1.00 6.52 N ATOM 640 CA GLN A 41 -7.554 2.095 -0.278 1.00 3.87 C ATOM 641 C GLN A 41 -6.697 3.271 0.219 1.00 4.79 C ATOM 642 O GLN A 41 -6.467 4.270 -0.487 1.00 6.34 O ATOM 643 CB GLN A 41 -6.572 1.327 -1.249 1.00 4.20 C ATOM 644 CG GLN A 41 -7.222 0.109 -1.869 1.00 3.20 C ATOM 645 CD GLN A 41 -6.132 -0.740 -2.508 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.144 -1.168 -1.865 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.363 -1.028 -3.810 1.00 7.13 N ATOM 0 H GLN A 41 -8.479 2.970 -1.899 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.939 1.486 0.540 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.241 2.002 -2.038 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.683 1.022 -0.698 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.755 -0.465 -1.111 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.957 0.409 -2.616 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.186 -0.649 -4.278 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.714 -1.624 -4.323 1.00 7.13 H new ATOM 656 N ARG A 42 -6.200 3.274 1.475 1.00 5.73 N ATOM 657 CA ARG A 42 -5.196 4.108 2.011 1.00 6.97 C ATOM 658 C ARG A 42 -4.122 3.295 2.673 1.00 7.15 C ATOM 659 O ARG A 42 -4.295 2.082 2.947 1.00 7.33 O ATOM 660 CB ARG A 42 -5.688 5.233 2.986 1.00 13.23 C ATOM 661 CG ARG A 42 -6.867 6.009 2.449 1.00 21.27 C ATOM 662 CD ARG A 42 -6.977 7.432 3.058 1.00 26.14 C ATOM 663 NE ARG A 42 -8.176 8.094 2.420 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.467 7.962 2.829 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.791 7.301 3.897 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.398 8.542 2.117 1.00 36.39 N ATOM 0 H ARG A 42 -6.549 2.618 2.173 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.802 4.636 1.143 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -5.961 4.784 3.941 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.866 5.922 3.181 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.781 6.088 1.365 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.784 5.458 2.657 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.096 7.380 4.140 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.071 8.006 2.864 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.002 8.692 1.612 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.066 6.858 4.462 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.770 7.224 4.172 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.146 9.073 1.283 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.376 8.463 2.395 1.00 36.39 H new ATOM 680 N LEU A 43 -2.902 3.916 2.816 1.00 4.65 N ATOM 681 CA LEU A 43 -1.684 3.220 3.272 1.00 3.51 C ATOM 682 C LEU A 43 -1.064 3.900 4.451 1.00 5.56 C ATOM 683 O LEU A 43 -0.680 5.036 4.356 1.00 4.19 O ATOM 684 CB LEU A 43 -0.580 2.945 2.160 1.00 3.74 C ATOM 685 CG LEU A 43 -0.992 1.826 1.181 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.280 1.872 -0.239 1.00 9.55 C ATOM 687 CD2 LEU A 43 -0.754 0.374 1.738 1.00 6.41 C ATOM 0 H LEU A 43 -2.755 4.905 2.616 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.053 2.236 3.559 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.396 3.862 1.601 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.358 2.673 2.644 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.056 2.033 1.064 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.637 1.045 -0.852 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.512 2.816 -0.732 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.799 1.787 -0.108 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.068 -0.357 0.993 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.305 0.237 1.957 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.334 0.235 2.650 1.00 6.41 H new ATOM 699 N ILE A 44 -0.847 3.115 5.543 1.00 4.58 N ATOM 700 CA ILE A 44 -0.115 3.615 6.746 1.00 5.55 C ATOM 701 C ILE A 44 1.114 2.797 7.019 1.00 5.46 C ATOM 702 O ILE A 44 1.014 1.566 7.142 1.00 6.04 O ATOM 703 CB ILE A 44 -0.957 3.591 8.046 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.447 4.005 7.829 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.337 4.294 9.293 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.586 5.458 7.455 1.00 13.90 C ATOM 0 H ILE A 44 -1.162 2.148 5.617 1.00 4.58 H new ATOM 0 HA ILE A 44 0.133 4.647 6.497 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.938 2.532 8.305 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.883 3.387 7.045 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.013 3.811 8.740 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.022 4.208 10.137 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.611 3.819 9.545 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.167 5.347 9.070 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.640 5.698 7.315 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.175 6.079 8.251 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.044 5.649 6.529 1.00 13.90 H new ATOM 718 N PHE A 45 2.272 3.438 7.055 1.00 6.75 N ATOM 719 CA PHE A 45 3.559 2.877 7.354 1.00 4.70 C ATOM 720 C PHE A 45 4.419 3.869 8.093 1.00 6.34 C ATOM 721 O PHE A 45 4.491 5.045 7.661 1.00 5.45 O ATOM 722 CB PHE A 45 4.153 2.273 6.080 1.00 5.51 C ATOM 723 CG PHE A 45 5.580 1.657 6.336 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.619 0.283 6.722 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.838 2.289 6.123 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.819 -0.453 6.917 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.021 1.619 6.453 1.00 6.64 C ATOM 728 CZ PHE A 45 8.066 0.245 6.822 1.00 6.84 C ATOM 0 H PHE A 45 2.329 4.438 6.860 1.00 6.75 H new ATOM 0 HA PHE A 45 3.480 2.045 8.054 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.486 1.500 5.699 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.222 3.042 5.311 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.680 -0.228 6.875 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.879 3.285 5.707 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.791 -1.511 7.131 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.948 2.173 6.426 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.004 -0.252 7.022 1.00 6.84 H new ATOM 738 N ALA A 46 5.016 3.319 9.188 1.00 6.53 N ATOM 739 CA ALA A 46 5.887 4.082 10.100 1.00 7.15 C ATOM 740 C ALA A 46 5.337 5.408 10.536 1.00 9.00 C ATOM 741 O ALA A 46 5.871 6.482 10.417 1.00 11.15 O ATOM 742 CB ALA A 46 7.284 4.370 9.530 1.00 8.99 C ATOM 0 H ALA A 46 4.902 2.341 9.453 1.00 6.53 H new ATOM 0 HA ALA A 46 5.946 3.406 10.953 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.865 4.935 10.259 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.790 3.429 9.313 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.190 4.951 8.613 1.00 8.99 H new ATOM 748 N GLY A 47 4.079 5.343 11.001 1.00 9.35 N ATOM 749 CA GLY A 47 3.305 6.427 11.464 1.00 11.68 C ATOM 750 C GLY A 47 2.803 7.362 10.369 1.00 11.14 C ATOM 751 O GLY A 47 2.333 8.466 10.639 1.00 13.93 O ATOM 0 H GLY A 47 3.574 4.458 11.053 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.447 6.036 12.011 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.899 7.004 12.172 1.00 11.68 H new ATOM 755 N LYS A 48 2.954 7.066 9.068 1.00 10.47 N ATOM 756 CA LYS A 48 2.763 8.052 8.062 1.00 8.82 C ATOM 757 C LYS A 48 1.790 7.573 6.904 1.00 7.68 C ATOM 758 O LYS A 48 1.854 6.410 6.493 1.00 6.47 O ATOM 759 CB LYS A 48 4.152 8.370 7.411 1.00 9.74 C ATOM 760 CG LYS A 48 4.050 9.638 6.541 1.00 14.14 C ATOM 761 CD LYS A 48 5.393 10.038 5.847 1.00 16.32 C ATOM 762 CE LYS A 48 6.511 10.612 6.698 1.00 20.04 C ATOM 763 NZ LYS A 48 7.777 10.811 5.897 1.00 23.92 N ATOM 0 H LYS A 48 3.208 6.143 8.716 1.00 10.47 H new ATOM 0 HA LYS A 48 2.315 8.922 8.543 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.903 8.512 8.188 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.479 7.527 6.802 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.289 9.482 5.776 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.712 10.467 7.162 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.782 9.152 5.344 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.160 10.768 5.072 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.194 11.565 7.120 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.711 9.943 7.535 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.518 11.204 6.511 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.093 9.897 5.515 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.592 11.469 5.113 1.00 23.92 H new ATOM 777 N GLN A 49 0.723 8.332 6.590 1.00 8.89 N ATOM 778 CA GLN A 49 -0.145 8.151 5.413 1.00 7.18 C ATOM 779 C GLN A 49 0.647 8.389 4.136 1.00 8.23 C ATOM 780 O GLN A 49 1.202 9.509 3.949 1.00 9.70 O ATOM 781 CB GLN A 49 -1.536 8.854 5.663 1.00 11.67 C ATOM 782 CG GLN A 49 -2.581 8.289 4.656 1.00 15.82 C ATOM 783 CD GLN A 49 -4.053 8.480 5.127 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.790 7.490 5.297 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.447 9.767 5.357 1.00 20.67 N ATOM 0 H GLN A 49 0.432 9.118 7.172 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.469 7.124 5.246 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.867 8.679 6.687 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.440 9.933 5.539 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.448 8.779 3.692 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.390 7.227 4.502 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.796 10.536 5.199 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.393 9.960 5.687 1.00 20.67 H new ATOM 794 N LEU A 50 0.709 7.327 3.198 1.00 6.51 N ATOM 795 CA LEU A 50 1.630 7.446 2.110 1.00 7.41 C ATOM 796 C LEU A 50 0.929 8.063 0.902 1.00 8.27 C ATOM 797 O LEU A 50 -0.331 8.065 0.795 1.00 8.34 O ATOM 798 CB LEU A 50 2.216 6.027 1.752 1.00 7.13 C ATOM 799 CG LEU A 50 2.786 5.219 2.910 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.374 3.907 2.413 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.827 6.005 3.775 1.00 9.11 C ATOM 0 H LEU A 50 0.152 6.473 3.224 1.00 6.51 H new ATOM 0 HA LEU A 50 2.454 8.098 2.400 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.427 5.440 1.281 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.002 6.159 1.008 1.00 7.13 H new ATOM 0 HG LEU A 50 1.947 5.008 3.572 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.776 3.346 3.257 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.595 3.321 1.925 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.173 4.113 1.701 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.188 5.365 4.580 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.666 6.309 3.148 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.353 6.890 4.200 1.00 9.11 H new ATOM 813 N GLU A 51 1.654 8.663 -0.064 1.00 9.43 N ATOM 814 CA GLU A 51 1.140 9.486 -1.213 1.00 11.90 C ATOM 815 C GLU A 51 1.501 8.835 -2.588 1.00 11.49 C ATOM 816 O GLU A 51 2.669 8.581 -2.907 1.00 9.88 O ATOM 817 CB GLU A 51 1.792 10.874 -1.171 1.00 16.56 C ATOM 818 CG GLU A 51 1.369 11.712 0.024 1.00 26.06 C ATOM 819 CD GLU A 51 1.721 13.120 -0.016 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.907 13.481 0.195 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.870 13.997 -0.375 1.00 32.13 O ATOM 0 H GLU A 51 2.671 8.591 -0.078 1.00 9.43 H new ATOM 0 HA GLU A 51 0.056 9.550 -1.117 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.876 10.756 -1.156 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.543 11.411 -2.086 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.287 11.634 0.130 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.810 11.275 0.920 1.00 26.06 H new ATOM 828 N ASP A 52 0.496 8.758 -3.507 1.00 12.71 N ATOM 829 CA ASP A 52 0.452 8.146 -4.775 1.00 16.56 C ATOM 830 C ASP A 52 1.761 8.225 -5.586 1.00 15.83 C ATOM 831 O ASP A 52 2.283 7.280 -6.090 1.00 17.21 O ATOM 832 CB ASP A 52 -0.732 8.710 -5.600 1.00 21.05 C ATOM 833 CG ASP A 52 -2.049 8.615 -4.922 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.772 7.610 -4.929 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.476 9.615 -4.319 1.00 25.82 O ATOM 0 H ASP A 52 -0.401 9.198 -3.301 1.00 12.71 H new ATOM 0 HA ASP A 52 0.307 7.084 -4.577 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.531 9.756 -5.834 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.786 8.176 -6.549 1.00 21.05 H new ATOM 840 N GLY A 53 2.320 9.467 -5.721 1.00 15.00 N ATOM 841 CA GLY A 53 3.480 9.593 -6.605 1.00 11.77 C ATOM 842 C GLY A 53 4.825 9.183 -6.062 1.00 11.10 C ATOM 843 O GLY A 53 5.781 9.011 -6.845 1.00 11.25 O ATOM 0 H GLY A 53 2.005 10.321 -5.262 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.285 9.001 -7.499 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.549 10.634 -6.920 1.00 11.77 H new ATOM 847 N ARG A 54 4.955 8.953 -4.748 1.00 8.53 N ATOM 848 CA ARG A 54 6.146 8.607 -4.046 1.00 9.05 C ATOM 849 C ARG A 54 6.459 7.101 -4.139 1.00 8.96 C ATOM 850 O ARG A 54 5.618 6.317 -4.523 1.00 11.60 O ATOM 851 CB ARG A 54 6.034 8.968 -2.583 1.00 7.97 C ATOM 852 CG ARG A 54 5.880 10.504 -2.367 1.00 9.62 C ATOM 853 CD ARG A 54 7.149 11.254 -2.758 1.00 12.20 C ATOM 854 NE ARG A 54 6.871 12.743 -2.412 1.00 18.23 N ATOM 855 CZ ARG A 54 7.694 13.810 -2.524 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.048 13.678 -2.594 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.212 15.055 -2.398 1.00 23.38 N ATOM 0 H ARG A 54 4.152 9.015 -4.122 1.00 8.53 H new ATOM 0 HA ARG A 54 6.950 9.171 -4.519 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.177 8.454 -2.148 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.920 8.615 -2.054 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.042 10.873 -2.958 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.646 10.704 -1.321 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.013 10.878 -2.210 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.367 11.131 -3.819 1.00 12.20 H new ATOM 0 HE ARG A 54 5.939 12.943 -2.050 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.472 12.751 -2.562 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.637 14.506 -2.678 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.219 15.202 -2.217 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.838 15.855 -2.484 1.00 23.38 H new ATOM 871 N THR A 55 7.724 6.791 -3.913 1.00 9.05 N ATOM 872 CA THR A 55 8.290 5.473 -4.162 1.00 9.03 C ATOM 873 C THR A 55 8.566 4.762 -2.826 1.00 8.15 C ATOM 874 O THR A 55 8.641 5.420 -1.788 1.00 5.91 O ATOM 875 CB THR A 55 9.538 5.404 -5.007 1.00 11.15 C ATOM 876 OG1 THR A 55 10.645 6.238 -4.581 1.00 11.95 O ATOM 877 CG2 THR A 55 9.170 5.972 -6.402 1.00 11.71 C ATOM 0 H THR A 55 8.400 7.460 -3.544 1.00 9.05 H new ATOM 0 HA THR A 55 7.522 4.979 -4.758 1.00 9.03 H new ATOM 0 HB THR A 55 9.856 4.362 -4.959 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.310 7.125 -4.332 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.046 5.942 -7.050 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.373 5.371 -6.841 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.832 7.003 -6.297 1.00 11.71 H new ATOM 885 N LEU A 56 8.766 3.437 -2.787 1.00 6.91 N ATOM 886 CA LEU A 56 8.977 2.708 -1.531 1.00 8.29 C ATOM 887 C LEU A 56 10.225 3.223 -0.795 1.00 8.05 C ATOM 888 O LEU A 56 10.276 3.355 0.385 1.00 10.17 O ATOM 889 CB LEU A 56 9.085 1.196 -1.828 1.00 6.60 C ATOM 890 CG LEU A 56 7.850 0.468 -2.281 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.015 -1.070 -2.402 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.551 0.731 -1.455 1.00 8.64 C ATOM 0 H LEU A 56 8.786 2.846 -3.618 1.00 6.91 H new ATOM 0 HA LEU A 56 8.125 2.878 -0.873 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.850 1.061 -2.593 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.448 0.705 -0.925 1.00 6.60 H new ATOM 0 HG LEU A 56 7.724 0.912 -3.268 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.075 -1.512 -2.734 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.798 -1.296 -3.126 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.287 -1.484 -1.431 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.729 0.152 -1.876 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.712 0.433 -0.419 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.304 1.792 -1.493 1.00 8.64 H new ATOM 904 N SER A 57 11.260 3.484 -1.571 1.00 8.92 N ATOM 905 CA SER A 57 12.526 3.921 -1.059 1.00 9.00 C ATOM 906 C SER A 57 12.447 5.234 -0.409 1.00 9.44 C ATOM 907 O SER A 57 13.104 5.459 0.615 1.00 10.91 O ATOM 908 CB SER A 57 13.596 3.909 -2.186 1.00 10.32 C ATOM 909 OG SER A 57 13.325 4.831 -3.197 1.00 13.59 O ATOM 0 H SER A 57 11.235 3.394 -2.587 1.00 8.92 H new ATOM 0 HA SER A 57 12.827 3.215 -0.285 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.574 4.126 -1.755 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.652 2.909 -2.617 1.00 10.32 H new ATOM 0 HG SER A 57 14.027 4.784 -3.879 1.00 13.59 H new ATOM 915 N ASP A 58 11.606 6.217 -0.922 1.00 9.11 N ATOM 916 CA ASP A 58 11.417 7.597 -0.274 1.00 7.91 C ATOM 917 C ASP A 58 10.926 7.416 1.211 1.00 9.12 C ATOM 918 O ASP A 58 11.239 8.271 2.064 1.00 8.61 O ATOM 919 CB ASP A 58 10.313 8.389 -0.943 1.00 8.41 C ATOM 920 CG ASP A 58 10.741 8.681 -2.326 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.881 9.261 -2.504 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.987 8.353 -3.285 1.00 11.70 O ATOM 0 H ASP A 58 11.054 6.087 -1.770 1.00 9.11 H new ATOM 0 HA ASP A 58 12.376 8.109 -0.357 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.382 7.822 -0.943 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.123 9.314 -0.399 1.00 8.41 H new ATOM 927 N TYR A 59 10.220 6.300 1.556 1.00 7.97 N ATOM 928 CA TYR A 59 9.686 6.016 2.897 1.00 8.45 C ATOM 929 C TYR A 59 10.521 4.990 3.614 1.00 10.98 C ATOM 930 O TYR A 59 10.283 4.605 4.763 1.00 12.95 O ATOM 931 CB TYR A 59 8.273 5.502 2.871 1.00 7.94 C ATOM 932 CG TYR A 59 7.301 6.473 2.166 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.106 7.733 2.729 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.649 6.118 0.955 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.124 8.589 2.220 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.732 7.015 0.413 1.00 6.52 C ATOM 937 CZ TYR A 59 5.427 8.249 1.090 1.00 6.76 C ATOM 938 OH TYR A 59 4.373 9.073 0.593 1.00 7.63 O ATOM 0 H TYR A 59 10.008 5.563 0.883 1.00 7.97 H new ATOM 0 HA TYR A 59 9.711 6.973 3.418 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.250 4.538 2.363 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.933 5.332 3.893 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.716 8.050 3.562 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.859 5.177 0.468 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.914 9.523 2.720 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.245 6.783 -0.523 1.00 6.52 H new ATOM 0 HH TYR A 59 4.684 10.000 0.532 1.00 7.63 H new ATOM 948 N ASN A 60 11.545 4.427 2.928 1.00 12.38 N ATOM 949 CA ASN A 60 12.514 3.450 3.435 1.00 13.94 C ATOM 950 C ASN A 60 11.863 2.112 3.657 1.00 14.16 C ATOM 951 O ASN A 60 12.294 1.378 4.536 1.00 14.26 O ATOM 952 CB ASN A 60 13.270 3.874 4.736 1.00 19.23 C ATOM 953 CG ASN A 60 13.857 5.244 4.458 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.519 5.537 3.454 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.524 6.206 5.336 1.00 24.09 N ATOM 0 H ASN A 60 11.719 4.662 1.951 1.00 12.38 H new ATOM 0 HA ASN A 60 13.269 3.391 2.651 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.590 3.907 5.588 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.054 3.157 4.982 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.817 7.169 5.172 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.979 5.973 6.166 1.00 24.09 H new ATOM 962 N ILE A 61 10.859 1.724 2.893 1.00 11.08 N ATOM 963 CA ILE A 61 10.351 0.405 2.914 1.00 11.78 C ATOM 964 C ILE A 61 11.393 -0.574 2.403 1.00 13.74 C ATOM 965 O ILE A 61 12.056 -0.285 1.410 1.00 14.60 O ATOM 966 CB ILE A 61 8.984 0.316 2.197 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.840 1.040 2.984 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.618 -1.171 2.073 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.683 1.536 2.105 1.00 11.42 C ATOM 0 H ILE A 61 10.380 2.342 2.237 1.00 11.08 H new ATOM 0 HA ILE A 61 10.147 0.113 3.944 1.00 11.78 H new ATOM 0 HB ILE A 61 9.077 0.806 1.228 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.443 0.357 3.735 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.264 1.890 3.519 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.656 -1.268 1.570 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.384 -1.687 1.494 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.554 -1.614 3.067 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.935 2.025 2.730 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.063 2.246 1.370 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.229 0.690 1.590 1.00 11.42 H new ATOM 981 N GLN A 62 11.574 -1.661 3.167 1.00 13.97 N ATOM 982 CA GLN A 62 12.610 -2.680 2.914 1.00 15.52 C ATOM 983 C GLN A 62 11.923 -3.982 2.751 1.00 13.94 C ATOM 984 O GLN A 62 10.790 -4.227 3.075 1.00 12.15 O ATOM 985 CB GLN A 62 13.567 -2.791 4.123 1.00 19.53 C ATOM 986 CG GLN A 62 14.221 -1.559 4.709 1.00 26.38 C ATOM 987 CD GLN A 62 15.263 -1.875 5.704 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.211 -1.463 6.872 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.345 -2.612 5.402 1.00 32.71 N ATOM 0 H GLN A 62 11.001 -1.862 3.987 1.00 13.97 H new ATOM 0 HA GLN A 62 13.184 -2.407 2.029 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.012 -3.272 4.928 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.368 -3.473 3.836 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.662 -0.971 3.904 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.457 -0.937 5.176 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.460 -2.987 4.461 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.051 -2.796 6.114 1.00 32.71 H new ATOM 998 N LYS A 63 12.657 -4.929 2.221 1.00 11.73 N ATOM 999 CA LYS A 63 12.187 -6.246 1.993 1.00 11.97 C ATOM 1000 C LYS A 63 11.511 -6.962 3.148 1.00 10.41 C ATOM 1001 O LYS A 63 12.101 -7.038 4.271 1.00 9.59 O ATOM 1002 CB LYS A 63 13.371 -7.151 1.504 1.00 13.73 C ATOM 1003 CG LYS A 63 14.635 -7.266 2.467 1.00 16.98 C ATOM 1004 CD LYS A 63 15.933 -7.621 1.805 1.00 20.19 C ATOM 1005 CE LYS A 63 16.106 -9.156 1.677 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.259 -9.740 3.023 1.00 25.97 N ATOM 0 H LYS A 63 13.625 -4.786 1.933 1.00 11.73 H new ATOM 0 HA LYS A 63 11.404 -6.101 1.248 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.982 -8.155 1.333 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.712 -6.772 0.540 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.761 -6.315 2.984 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.421 -8.016 3.228 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.974 -7.166 0.815 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.761 -7.208 2.381 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.242 -9.591 1.175 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.979 -9.386 1.066 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.837 -10.603 2.963 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.726 -9.053 3.648 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.322 -9.977 3.407 1.00 25.97 H new ATOM 1020 N GLU A 64 10.310 -7.469 3.006 1.00 10.04 N ATOM 1021 CA GLU A 64 9.642 -8.210 4.028 1.00 10.94 C ATOM 1022 C GLU A 64 9.085 -7.293 5.100 1.00 9.74 C ATOM 1023 O GLU A 64 8.601 -7.683 6.149 1.00 9.42 O ATOM 1024 CB GLU A 64 10.386 -9.387 4.657 1.00 18.31 C ATOM 1025 CG GLU A 64 10.978 -10.347 3.618 1.00 24.16 C ATOM 1026 CD GLU A 64 11.338 -11.709 4.204 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.424 -12.498 4.480 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.542 -11.916 4.465 1.00 32.61 O ATOM 0 H GLU A 64 9.763 -7.370 2.151 1.00 10.04 H new ATOM 0 HA GLU A 64 8.837 -8.694 3.476 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.188 -9.006 5.290 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.703 -9.937 5.304 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.262 -10.484 2.808 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.870 -9.897 3.182 1.00 24.16 H new ATOM 1035 N SER A 65 8.942 -5.960 4.828 1.00 6.85 N ATOM 1036 CA SER A 65 8.240 -4.953 5.597 1.00 6.90 C ATOM 1037 C SER A 65 6.768 -5.167 5.688 1.00 4.72 C ATOM 1038 O SER A 65 6.113 -5.492 4.709 1.00 3.91 O ATOM 1039 CB SER A 65 8.242 -3.546 4.941 1.00 7.28 C ATOM 1040 OG SER A 65 9.534 -3.025 5.047 1.00 10.56 O ATOM 0 H SER A 65 9.360 -5.557 3.989 1.00 6.85 H new ATOM 0 HA SER A 65 8.773 -5.025 6.545 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.942 -3.612 3.895 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.525 -2.892 5.438 1.00 7.28 H new ATOM 0 HG SER A 65 10.137 -3.524 4.458 1.00 10.56 H new ATOM 1046 N THR A 66 6.135 -4.885 6.832 1.00 4.48 N ATOM 1047 CA THR A 66 4.715 -5.034 7.014 1.00 3.80 C ATOM 1048 C THR A 66 4.121 -3.712 6.936 1.00 4.60 C ATOM 1049 O THR A 66 4.470 -2.756 7.620 1.00 5.33 O ATOM 1050 CB THR A 66 4.260 -5.720 8.281 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.873 -6.983 8.330 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.725 -5.961 8.263 1.00 3.40 C ATOM 0 H THR A 66 6.617 -4.542 7.663 1.00 4.48 H new ATOM 0 HA THR A 66 4.383 -5.707 6.223 1.00 3.80 H new ATOM 0 HB THR A 66 4.522 -5.093 9.133 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.595 -7.450 9.146 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.424 -6.456 9.186 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.208 -5.005 8.178 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.466 -6.591 7.412 1.00 3.40 H new ATOM 1060 N LEU A 67 3.187 -3.508 6.029 1.00 4.17 N ATOM 1061 CA LEU A 67 2.530 -2.251 5.643 1.00 3.85 C ATOM 1062 C LEU A 67 1.049 -2.382 6.006 1.00 3.80 C ATOM 1063 O LEU A 67 0.405 -3.453 5.860 1.00 5.54 O ATOM 1064 CB LEU A 67 2.544 -2.072 4.196 1.00 7.18 C ATOM 1065 CG LEU A 67 3.782 -1.369 3.509 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.063 -2.144 3.638 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.476 -1.152 2.033 1.00 11.66 C ATOM 0 H LEU A 67 2.825 -4.290 5.483 1.00 4.17 H new ATOM 0 HA LEU A 67 3.044 -1.428 6.139 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.437 -3.058 3.744 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.655 -1.501 3.929 1.00 7.18 H new ATOM 0 HG LEU A 67 3.934 -0.423 4.028 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.868 -1.601 3.143 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.306 -2.272 4.693 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.945 -3.122 3.172 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.326 -0.667 1.553 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.289 -2.114 1.555 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.594 -0.520 1.933 1.00 11.66 H new ATOM 1079 N HIS A 68 0.422 -1.312 6.558 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.938 -1.381 7.015 1.00 4.17 C ATOM 1081 C HIS A 68 -1.913 -0.736 6.037 1.00 5.32 C ATOM 1082 O HIS A 68 -1.653 0.312 5.427 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.051 -0.718 8.407 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.045 -1.256 9.423 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.096 -0.585 9.665 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.136 -2.514 9.951 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.916 -1.424 10.363 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.338 -2.583 10.608 1.00 16.30 N ATOM 0 H HIS A 68 0.862 -0.400 6.686 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.212 -2.434 7.084 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.908 0.357 8.301 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.060 -0.869 8.792 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.567 -3.329 9.861 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.917 -1.169 10.677 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.703 -3.358 11.162 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.065 -1.424 5.827 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.976 -1.141 4.770 1.00 3.97 C ATOM 1098 C LEU A 69 -5.189 -0.559 5.451 1.00 5.07 C ATOM 1099 O LEU A 69 -5.702 -1.187 6.397 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.365 -2.342 3.917 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.118 -2.075 2.617 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.307 -1.260 1.630 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.577 -3.351 2.022 1.00 9.96 C ATOM 0 H LEU A 69 -3.361 -2.200 6.419 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.504 -0.465 4.057 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.454 -2.888 3.671 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.977 -3.004 4.529 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.991 -1.469 2.861 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -4.891 -1.100 0.724 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.055 -0.297 2.074 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.391 -1.796 1.381 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.113 -3.148 1.095 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.716 -3.985 1.812 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.241 -3.860 2.721 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.677 0.587 5.031 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.957 1.149 5.317 1.00 6.26 C ATOM 1117 C VAL A 70 -7.903 1.022 4.176 1.00 9.22 C ATOM 1118 O VAL A 70 -7.693 1.514 3.057 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.757 2.665 5.730 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.058 3.450 5.944 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.849 2.858 6.961 1.00 8.54 C ATOM 0 H VAL A 70 -5.128 1.197 4.425 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.408 0.593 6.139 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.259 3.080 4.854 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.822 4.477 6.224 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.639 3.450 5.022 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.639 2.982 6.739 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.759 3.921 7.184 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.284 2.343 7.818 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.862 2.446 6.753 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.044 0.330 4.423 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.149 -0.015 3.471 1.00 16.06 C ATOM 1133 C LEU A 71 -11.478 0.597 3.838 1.00 18.09 C ATOM 1134 O LEU A 71 -12.153 0.257 4.802 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.346 -1.584 3.296 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.149 -2.229 2.609 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.378 -3.742 2.456 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.723 -1.580 1.282 1.00 19.57 C ATOM 0 H LEU A 71 -9.237 -0.031 5.357 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.820 0.416 2.526 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.496 -2.043 4.273 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.247 -1.775 2.713 1.00 17.10 H new ATOM 0 HG LEU A 71 -8.300 -2.051 3.269 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -8.516 -4.192 1.964 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.510 -4.191 3.440 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.271 -3.916 1.855 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -7.864 -2.113 0.875 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.549 -1.628 0.572 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.454 -0.538 1.456 1.00 19.57 H new