USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 633 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 1 MET N :NH3+ -117:sc= -0.103 (180deg=-4.91!) USER MOD Set 1.2: A 63 SER OG : rot 180:sc= 1.04 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.00133 X(o=0.0013,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 16 THR OG1 : rot -62:sc= 0.926 USER MOD Single : A 17 SER OG : rot -63:sc= 0.696 USER MOD Single : A 19 THR OG1 : rot -159:sc= -0.659 USER MOD Single : A 22 ASN : amide:sc= -0.291 K(o=-0.29,f=-2.4!) USER MOD Single : A 23 THR OG1 : rot 154:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -2.95 K(o=-3,f=-1) USER MOD Single : A 41 MET CE :methyl 158:sc= -0.13 (180deg=-0.533) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.616 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -158:sc= -0.0897 (180deg=-0.414) USER MOD Single : A 50 GLN : amide:sc= -0.626 K(o=-0.63,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0247 K(o=-0.025,f=-0.73) USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 52:sc= 0.294 USER MOD Single : A 69 HIS : no HD1:sc= -5.76! C(o=-5.8!,f=-6.6!) USER MOD Single : A 70 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.326 0.058 0.094 1.00 3.34 N ATOM 2 CA MET A 1 2.100 0.051 -1.142 1.00 22.04 C ATOM 3 C MET A 1 1.454 -0.858 -2.182 1.00 61.22 C ATOM 4 O MET A 1 0.961 -0.390 -3.210 1.00 23.53 O ATOM 5 CB MET A 1 3.534 -0.406 -0.868 1.00 22.31 C ATOM 6 CG MET A 1 4.532 0.061 -1.915 1.00 54.34 C ATOM 7 SD MET A 1 6.242 -0.237 -1.428 1.00 52.01 S ATOM 8 CE MET A 1 7.068 -0.140 -3.015 1.00 34.45 C ATOM 0 H1 MET A 1 0.964 1.017 0.272 1.00 3.34 H new ATOM 0 H2 MET A 1 0.528 -0.603 0.007 1.00 3.34 H new ATOM 0 H3 MET A 1 1.933 -0.235 0.886 1.00 3.34 H new ATOM 0 HA MET A 1 2.119 1.067 -1.535 1.00 22.04 H new ATOM 0 HB2 MET A 1 3.844 -0.035 0.109 1.00 22.31 H new ATOM 0 HB3 MET A 1 3.556 -1.495 -0.817 1.00 22.31 H new ATOM 0 HG2 MET A 1 4.332 -0.452 -2.856 1.00 54.34 H new ATOM 0 HG3 MET A 1 4.391 1.126 -2.096 1.00 54.34 H new ATOM 0 HE1 MET A 1 8.137 -0.304 -2.879 1.00 34.45 H new ATOM 0 HE2 MET A 1 6.666 -0.903 -3.682 1.00 34.45 H new ATOM 0 HE3 MET A 1 6.905 0.846 -3.451 1.00 34.45 H new ATOM 18 N LEU A 2 1.460 -2.158 -1.910 1.00 71.43 N ATOM 19 CA LEU A 2 0.874 -3.134 -2.824 1.00 2.43 C ATOM 20 C LEU A 2 -0.439 -3.677 -2.271 1.00 34.22 C ATOM 21 O LEU A 2 -0.494 -4.171 -1.144 1.00 20.32 O ATOM 22 CB LEU A 2 1.852 -4.284 -3.069 1.00 4.13 C ATOM 23 CG LEU A 2 1.266 -5.535 -3.723 1.00 65.41 C ATOM 24 CD1 LEU A 2 2.302 -6.208 -4.611 1.00 53.24 C ATOM 25 CD2 LEU A 2 0.760 -6.504 -2.664 1.00 42.21 C ATOM 0 H LEU A 2 1.864 -2.561 -1.065 1.00 71.43 H new ATOM 0 HA LEU A 2 0.669 -2.632 -3.770 1.00 2.43 H new ATOM 0 HB2 LEU A 2 2.664 -3.917 -3.697 1.00 4.13 H new ATOM 0 HB3 LEU A 2 2.292 -4.570 -2.114 1.00 4.13 H new ATOM 0 HG LEU A 2 0.423 -5.235 -4.345 1.00 65.41 H new ATOM 0 HD11 LEU A 2 1.867 -7.097 -5.068 1.00 53.24 H new ATOM 0 HD12 LEU A 2 2.617 -5.516 -5.392 1.00 53.24 H new ATOM 0 HD13 LEU A 2 3.165 -6.495 -4.010 1.00 53.24 H new ATOM 0 HD21 LEU A 2 0.346 -7.389 -3.148 1.00 42.21 H new ATOM 0 HD22 LEU A 2 1.585 -6.798 -2.016 1.00 42.21 H new ATOM 0 HD23 LEU A 2 -0.015 -6.020 -2.069 1.00 42.21 H new ATOM 37 N LEU A 3 -1.495 -3.585 -3.071 1.00 54.34 N ATOM 38 CA LEU A 3 -2.809 -4.069 -2.663 1.00 75.45 C ATOM 39 C LEU A 3 -3.512 -4.776 -3.818 1.00 63.53 C ATOM 40 O LEU A 3 -3.319 -4.428 -4.983 1.00 52.14 O ATOM 41 CB LEU A 3 -3.670 -2.908 -2.162 1.00 72.35 C ATOM 42 CG LEU A 3 -4.325 -2.044 -3.241 1.00 4.13 C ATOM 43 CD1 LEU A 3 -5.305 -1.063 -2.616 1.00 61.04 C ATOM 44 CD2 LEU A 3 -3.267 -1.304 -4.046 1.00 5.31 C ATOM 0 H LEU A 3 -1.467 -3.179 -4.007 1.00 54.34 H new ATOM 0 HA LEU A 3 -2.669 -4.785 -1.853 1.00 75.45 H new ATOM 0 HB2 LEU A 3 -4.455 -3.313 -1.523 1.00 72.35 H new ATOM 0 HB3 LEU A 3 -3.050 -2.265 -1.537 1.00 72.35 H new ATOM 0 HG LEU A 3 -4.877 -2.697 -3.917 1.00 4.13 H new ATOM 0 HD11 LEU A 3 -5.762 -0.457 -3.398 1.00 61.04 H new ATOM 0 HD12 LEU A 3 -6.081 -1.613 -2.084 1.00 61.04 H new ATOM 0 HD13 LEU A 3 -4.776 -0.415 -1.917 1.00 61.04 H new ATOM 0 HD21 LEU A 3 -3.751 -0.694 -4.809 1.00 5.31 H new ATOM 0 HD22 LEU A 3 -2.688 -0.662 -3.382 1.00 5.31 H new ATOM 0 HD23 LEU A 3 -2.604 -2.025 -4.524 1.00 5.31 H new ATOM 56 N LYS A 4 -4.329 -5.771 -3.487 1.00 44.34 N ATOM 57 CA LYS A 4 -5.063 -6.526 -4.495 1.00 54.45 C ATOM 58 C LYS A 4 -6.557 -6.225 -4.419 1.00 42.11 C ATOM 59 O LYS A 4 -7.225 -6.590 -3.452 1.00 31.02 O ATOM 60 CB LYS A 4 -4.825 -8.026 -4.313 1.00 65.22 C ATOM 61 CG LYS A 4 -5.735 -8.895 -5.164 1.00 43.21 C ATOM 62 CD LYS A 4 -5.471 -10.373 -4.933 1.00 20.24 C ATOM 63 CE LYS A 4 -4.231 -10.842 -5.678 1.00 41.44 C ATOM 64 NZ LYS A 4 -4.226 -12.318 -5.875 1.00 12.24 N ATOM 0 H LYS A 4 -4.499 -6.073 -2.528 1.00 44.34 H new ATOM 0 HA LYS A 4 -4.698 -6.223 -5.476 1.00 54.45 H new ATOM 0 HB2 LYS A 4 -3.787 -8.253 -4.558 1.00 65.22 H new ATOM 0 HB3 LYS A 4 -4.969 -8.283 -3.264 1.00 65.22 H new ATOM 0 HG2 LYS A 4 -6.776 -8.670 -4.932 1.00 43.21 H new ATOM 0 HG3 LYS A 4 -5.585 -8.658 -6.217 1.00 43.21 H new ATOM 0 HD2 LYS A 4 -5.348 -10.559 -3.866 1.00 20.24 H new ATOM 0 HD3 LYS A 4 -6.334 -10.953 -5.260 1.00 20.24 H new ATOM 0 HE2 LYS A 4 -4.181 -10.346 -6.647 1.00 41.44 H new ATOM 0 HE3 LYS A 4 -3.341 -10.547 -5.123 1.00 41.44 H new ATOM 0 HZ1 LYS A 4 -3.365 -12.597 -6.386 1.00 12.24 H new ATOM 0 HZ2 LYS A 4 -4.248 -12.792 -4.949 1.00 12.24 H new ATOM 0 HZ3 LYS A 4 -5.062 -12.597 -6.427 1.00 12.24 H new ATOM 78 N VAL A 5 -7.075 -5.558 -5.446 1.00 30.23 N ATOM 79 CA VAL A 5 -8.490 -5.211 -5.496 1.00 12.12 C ATOM 80 C VAL A 5 -9.250 -6.136 -6.440 1.00 20.24 C ATOM 81 O VAL A 5 -8.867 -6.312 -7.596 1.00 71.34 O ATOM 82 CB VAL A 5 -8.695 -3.753 -5.949 1.00 23.12 C ATOM 83 CG1 VAL A 5 -8.070 -2.791 -4.950 1.00 51.20 C ATOM 84 CG2 VAL A 5 -8.115 -3.541 -7.339 1.00 73.54 C ATOM 0 H VAL A 5 -6.536 -5.247 -6.254 1.00 30.23 H new ATOM 0 HA VAL A 5 -8.880 -5.328 -4.485 1.00 12.12 H new ATOM 0 HB VAL A 5 -9.765 -3.551 -5.992 1.00 23.12 H new ATOM 0 HG11 VAL A 5 -8.225 -1.766 -5.286 1.00 51.20 H new ATOM 0 HG12 VAL A 5 -8.536 -2.927 -3.974 1.00 51.20 H new ATOM 0 HG13 VAL A 5 -7.001 -2.990 -4.873 1.00 51.20 H new ATOM 0 HG21 VAL A 5 -8.269 -2.506 -7.643 1.00 73.54 H new ATOM 0 HG22 VAL A 5 -7.047 -3.761 -7.325 1.00 73.54 H new ATOM 0 HG23 VAL A 5 -8.613 -4.205 -8.046 1.00 73.54 H new ATOM 94 N LYS A 6 -10.330 -6.726 -5.939 1.00 12.23 N ATOM 95 CA LYS A 6 -11.147 -7.633 -6.737 1.00 0.45 C ATOM 96 C LYS A 6 -12.616 -7.223 -6.694 1.00 5.54 C ATOM 97 O LYS A 6 -13.212 -7.120 -5.621 1.00 23.31 O ATOM 98 CB LYS A 6 -10.993 -9.069 -6.231 1.00 44.05 C ATOM 99 CG LYS A 6 -11.248 -9.221 -4.742 1.00 5.31 C ATOM 100 CD LYS A 6 -10.151 -10.028 -4.068 1.00 30.32 C ATOM 101 CE LYS A 6 -10.194 -11.488 -4.491 1.00 62.55 C ATOM 102 NZ LYS A 6 -10.756 -12.360 -3.423 1.00 4.15 N ATOM 0 H LYS A 6 -10.660 -6.592 -4.983 1.00 12.23 H new ATOM 0 HA LYS A 6 -10.803 -7.579 -7.770 1.00 0.45 H new ATOM 0 HB2 LYS A 6 -11.683 -9.713 -6.777 1.00 44.05 H new ATOM 0 HB3 LYS A 6 -9.985 -9.418 -6.456 1.00 44.05 H new ATOM 0 HG2 LYS A 6 -11.312 -8.236 -4.280 1.00 5.31 H new ATOM 0 HG3 LYS A 6 -12.209 -9.710 -4.585 1.00 5.31 H new ATOM 0 HD2 LYS A 6 -9.179 -9.604 -4.319 1.00 30.32 H new ATOM 0 HD3 LYS A 6 -10.259 -9.958 -2.986 1.00 30.32 H new ATOM 0 HE2 LYS A 6 -10.796 -11.587 -5.394 1.00 62.55 H new ATOM 0 HE3 LYS A 6 -9.187 -11.823 -4.741 1.00 62.55 H new ATOM 0 HZ1 LYS A 6 -10.768 -13.347 -3.751 1.00 4.15 H new ATOM 0 HZ2 LYS A 6 -10.167 -12.286 -2.569 1.00 4.15 H new ATOM 0 HZ3 LYS A 6 -11.726 -12.057 -3.202 1.00 4.15 H new ATOM 116 N THR A 7 -13.195 -6.990 -7.867 1.00 41.33 N ATOM 117 CA THR A 7 -14.594 -6.591 -7.964 1.00 25.44 C ATOM 118 C THR A 7 -15.511 -7.808 -7.991 1.00 72.30 C ATOM 119 O THR A 7 -15.054 -8.940 -8.151 1.00 3.03 O ATOM 120 CB THR A 7 -14.850 -5.741 -9.222 1.00 10.31 C ATOM 121 OG1 THR A 7 -13.606 -5.293 -9.773 1.00 33.34 O ATOM 122 CG2 THR A 7 -15.726 -4.541 -8.895 1.00 33.13 C ATOM 0 H THR A 7 -12.717 -7.071 -8.764 1.00 41.33 H new ATOM 0 HA THR A 7 -14.814 -5.993 -7.080 1.00 25.44 H new ATOM 0 HB THR A 7 -15.368 -6.362 -9.953 1.00 10.31 H new ATOM 0 HG1 THR A 7 -13.778 -4.755 -10.574 1.00 33.34 H new ATOM 0 HG21 THR A 7 -15.893 -3.955 -9.799 1.00 33.13 H new ATOM 0 HG22 THR A 7 -16.683 -4.885 -8.503 1.00 33.13 H new ATOM 0 HG23 THR A 7 -15.230 -3.921 -8.148 1.00 33.13 H new ATOM 130 N VAL A 8 -16.809 -7.568 -7.835 1.00 33.51 N ATOM 131 CA VAL A 8 -17.792 -8.645 -7.844 1.00 32.43 C ATOM 132 C VAL A 8 -17.860 -9.316 -9.211 1.00 72.20 C ATOM 133 O VAL A 8 -18.450 -10.386 -9.360 1.00 73.13 O ATOM 134 CB VAL A 8 -19.194 -8.129 -7.467 1.00 24.30 C ATOM 135 CG1 VAL A 8 -19.729 -7.200 -8.546 1.00 24.10 C ATOM 136 CG2 VAL A 8 -20.145 -9.293 -7.235 1.00 21.44 C ATOM 0 H VAL A 8 -17.204 -6.637 -7.701 1.00 33.51 H new ATOM 0 HA VAL A 8 -17.469 -9.374 -7.101 1.00 32.43 H new ATOM 0 HB VAL A 8 -19.116 -7.562 -6.539 1.00 24.30 H new ATOM 0 HG11 VAL A 8 -20.720 -6.846 -8.262 1.00 24.10 H new ATOM 0 HG12 VAL A 8 -19.058 -6.349 -8.659 1.00 24.10 H new ATOM 0 HG13 VAL A 8 -19.793 -7.739 -9.491 1.00 24.10 H new ATOM 0 HG21 VAL A 8 -21.131 -8.910 -6.970 1.00 21.44 H new ATOM 0 HG22 VAL A 8 -20.220 -9.889 -8.145 1.00 21.44 H new ATOM 0 HG23 VAL A 8 -19.767 -9.916 -6.424 1.00 21.44 H new ATOM 146 N SER A 9 -17.252 -8.680 -10.207 1.00 63.20 N ATOM 147 CA SER A 9 -17.246 -9.214 -11.564 1.00 43.41 C ATOM 148 C SER A 9 -16.060 -10.151 -11.774 1.00 52.33 C ATOM 149 O SER A 9 -15.739 -10.519 -12.903 1.00 44.32 O ATOM 150 CB SER A 9 -17.196 -8.073 -12.583 1.00 21.32 C ATOM 151 OG SER A 9 -18.496 -7.734 -13.033 1.00 71.51 O ATOM 0 H SER A 9 -16.757 -7.794 -10.100 1.00 63.20 H new ATOM 0 HA SER A 9 -18.165 -9.782 -11.709 1.00 43.41 H new ATOM 0 HB2 SER A 9 -16.724 -7.200 -12.133 1.00 21.32 H new ATOM 0 HB3 SER A 9 -16.579 -8.366 -13.432 1.00 21.32 H new ATOM 0 HG SER A 9 -18.437 -7.002 -13.682 1.00 71.51 H new ATOM 157 N ASN A 10 -15.414 -10.532 -10.677 1.00 71.43 N ATOM 158 CA ASN A 10 -14.263 -11.426 -10.740 1.00 73.11 C ATOM 159 C ASN A 10 -13.076 -10.738 -11.407 1.00 2.05 C ATOM 160 O ASN A 10 -12.298 -11.371 -12.120 1.00 45.24 O ATOM 161 CB ASN A 10 -14.623 -12.702 -11.505 1.00 1.42 C ATOM 162 CG ASN A 10 -14.182 -13.956 -10.776 1.00 64.34 C ATOM 163 OD1 ASN A 10 -14.985 -14.854 -10.520 1.00 44.33 O ATOM 164 ND2 ASN A 10 -12.899 -14.024 -10.439 1.00 31.13 N ATOM 0 H ASN A 10 -15.667 -10.236 -9.734 1.00 71.43 H new ATOM 0 HA ASN A 10 -13.982 -11.689 -9.720 1.00 73.11 H new ATOM 0 HB2 ASN A 10 -15.701 -12.736 -11.662 1.00 1.42 H new ATOM 0 HB3 ASN A 10 -14.158 -12.675 -12.490 1.00 1.42 H new ATOM 0 HD21 ASN A 10 -12.544 -14.844 -9.948 1.00 31.13 H new ATOM 0 HD22 ASN A 10 -12.269 -13.256 -10.671 1.00 31.13 H new ATOM 171 N LYS A 11 -12.942 -9.438 -11.168 1.00 14.30 N ATOM 172 CA LYS A 11 -11.850 -8.662 -11.742 1.00 65.14 C ATOM 173 C LYS A 11 -10.820 -8.301 -10.677 1.00 2.04 C ATOM 174 O LYS A 11 -10.919 -7.257 -10.032 1.00 45.32 O ATOM 175 CB LYS A 11 -12.390 -7.389 -12.397 1.00 44.41 C ATOM 176 CG LYS A 11 -13.146 -7.643 -13.689 1.00 53.13 C ATOM 177 CD LYS A 11 -13.437 -6.348 -14.429 1.00 71.13 C ATOM 178 CE LYS A 11 -14.417 -6.567 -15.572 1.00 13.15 C ATOM 179 NZ LYS A 11 -15.581 -5.642 -15.489 1.00 12.34 N ATOM 0 H LYS A 11 -13.577 -8.899 -10.580 1.00 14.30 H new ATOM 0 HA LYS A 11 -11.363 -9.274 -12.501 1.00 65.14 H new ATOM 0 HB2 LYS A 11 -13.050 -6.881 -11.694 1.00 44.41 H new ATOM 0 HB3 LYS A 11 -11.559 -6.714 -12.599 1.00 44.41 H new ATOM 0 HG2 LYS A 11 -12.563 -8.305 -14.329 1.00 53.13 H new ATOM 0 HG3 LYS A 11 -14.082 -8.156 -13.469 1.00 53.13 H new ATOM 0 HD2 LYS A 11 -13.845 -5.614 -13.734 1.00 71.13 H new ATOM 0 HD3 LYS A 11 -12.507 -5.934 -14.820 1.00 71.13 H new ATOM 0 HE2 LYS A 11 -13.904 -6.421 -16.523 1.00 13.15 H new ATOM 0 HE3 LYS A 11 -14.770 -7.598 -15.555 1.00 13.15 H new ATOM 0 HZ1 LYS A 11 -16.225 -5.823 -16.285 1.00 12.34 H new ATOM 0 HZ2 LYS A 11 -16.085 -5.798 -14.593 1.00 12.34 H new ATOM 0 HZ3 LYS A 11 -15.246 -4.658 -15.531 1.00 12.34 H new ATOM 193 N VAL A 12 -9.831 -9.171 -10.497 1.00 43.20 N ATOM 194 CA VAL A 12 -8.781 -8.942 -9.511 1.00 51.02 C ATOM 195 C VAL A 12 -7.575 -8.255 -10.142 1.00 13.41 C ATOM 196 O VAL A 12 -7.113 -8.649 -11.213 1.00 20.33 O ATOM 197 CB VAL A 12 -8.324 -10.262 -8.861 1.00 52.53 C ATOM 198 CG1 VAL A 12 -7.371 -9.987 -7.708 1.00 71.01 C ATOM 199 CG2 VAL A 12 -9.526 -11.067 -8.391 1.00 23.13 C ATOM 0 H VAL A 12 -9.735 -10.041 -11.021 1.00 43.20 H new ATOM 0 HA VAL A 12 -9.204 -8.294 -8.743 1.00 51.02 H new ATOM 0 HB VAL A 12 -7.791 -10.850 -9.608 1.00 52.53 H new ATOM 0 HG11 VAL A 12 -7.059 -10.931 -7.261 1.00 71.01 H new ATOM 0 HG12 VAL A 12 -6.496 -9.454 -8.079 1.00 71.01 H new ATOM 0 HG13 VAL A 12 -7.875 -9.379 -6.957 1.00 71.01 H new ATOM 0 HG21 VAL A 12 -9.185 -11.996 -7.934 1.00 23.13 H new ATOM 0 HG22 VAL A 12 -10.088 -10.488 -7.659 1.00 23.13 H new ATOM 0 HG23 VAL A 12 -10.167 -11.295 -9.243 1.00 23.13 H new ATOM 209 N ILE A 13 -7.070 -7.225 -9.471 1.00 12.02 N ATOM 210 CA ILE A 13 -5.917 -6.484 -9.965 1.00 3.50 C ATOM 211 C ILE A 13 -4.891 -6.261 -8.859 1.00 30.24 C ATOM 212 O ILE A 13 -5.171 -5.590 -7.866 1.00 31.22 O ATOM 213 CB ILE A 13 -6.331 -5.119 -10.547 1.00 35.23 C ATOM 214 CG1 ILE A 13 -7.393 -5.305 -11.633 1.00 11.11 C ATOM 215 CG2 ILE A 13 -5.118 -4.390 -11.104 1.00 10.13 C ATOM 216 CD1 ILE A 13 -6.925 -6.151 -12.797 1.00 15.45 C ATOM 0 H ILE A 13 -7.442 -6.885 -8.584 1.00 12.02 H new ATOM 0 HA ILE A 13 -5.471 -7.087 -10.756 1.00 3.50 H new ATOM 0 HB ILE A 13 -6.758 -4.514 -9.747 1.00 35.23 H new ATOM 0 HG12 ILE A 13 -8.276 -5.766 -11.191 1.00 11.11 H new ATOM 0 HG13 ILE A 13 -7.697 -4.326 -12.004 1.00 11.11 H new ATOM 0 HG21 ILE A 13 -5.427 -3.427 -11.511 1.00 10.13 H new ATOM 0 HG22 ILE A 13 -4.392 -4.230 -10.307 1.00 10.13 H new ATOM 0 HG23 ILE A 13 -4.664 -4.989 -11.893 1.00 10.13 H new ATOM 0 HD11 ILE A 13 -7.729 -6.241 -13.528 1.00 15.45 H new ATOM 0 HD12 ILE A 13 -6.060 -5.680 -13.264 1.00 15.45 H new ATOM 0 HD13 ILE A 13 -6.649 -7.143 -12.438 1.00 15.45 H new ATOM 228 N GLN A 14 -3.702 -6.828 -9.039 1.00 13.32 N ATOM 229 CA GLN A 14 -2.634 -6.690 -8.056 1.00 12.03 C ATOM 230 C GLN A 14 -1.600 -5.667 -8.515 1.00 70.51 C ATOM 231 O GLN A 14 -0.894 -5.885 -9.500 1.00 45.30 O ATOM 232 CB GLN A 14 -1.960 -8.041 -7.812 1.00 24.02 C ATOM 233 CG GLN A 14 -1.490 -8.725 -9.085 1.00 60.34 C ATOM 234 CD GLN A 14 -2.264 -9.994 -9.386 1.00 25.04 C ATOM 235 OE1 GLN A 14 -3.439 -9.947 -9.749 1.00 12.23 O ATOM 236 NE2 GLN A 14 -1.606 -11.138 -9.236 1.00 32.05 N ATOM 0 H GLN A 14 -3.454 -7.387 -9.856 1.00 13.32 H new ATOM 0 HA GLN A 14 -3.076 -6.339 -7.123 1.00 12.03 H new ATOM 0 HB2 GLN A 14 -1.106 -7.897 -7.150 1.00 24.02 H new ATOM 0 HB3 GLN A 14 -2.658 -8.698 -7.293 1.00 24.02 H new ATOM 0 HG2 GLN A 14 -1.592 -8.035 -9.922 1.00 60.34 H new ATOM 0 HG3 GLN A 14 -0.430 -8.963 -8.995 1.00 60.34 H new ATOM 0 HE21 GLN A 14 -0.632 -11.130 -8.933 1.00 32.05 H new ATOM 0 HE22 GLN A 14 -2.075 -12.024 -9.424 1.00 32.05 H new ATOM 245 N ILE A 15 -1.517 -4.553 -7.796 1.00 72.21 N ATOM 246 CA ILE A 15 -0.569 -3.498 -8.130 1.00 42.11 C ATOM 247 C ILE A 15 0.397 -3.242 -6.978 1.00 61.11 C ATOM 248 O ILE A 15 0.068 -3.472 -5.814 1.00 0.02 O ATOM 249 CB ILE A 15 -1.290 -2.183 -8.482 1.00 31.50 C ATOM 250 CG1 ILE A 15 -2.158 -1.723 -7.309 1.00 41.31 C ATOM 251 CG2 ILE A 15 -2.135 -2.362 -9.735 1.00 4.32 C ATOM 252 CD1 ILE A 15 -3.552 -2.309 -7.322 1.00 54.44 C ATOM 0 H ILE A 15 -2.095 -4.358 -6.978 1.00 72.21 H new ATOM 0 HA ILE A 15 -0.010 -3.841 -9.001 1.00 42.11 H new ATOM 0 HB ILE A 15 -0.541 -1.416 -8.679 1.00 31.50 H new ATOM 0 HG12 ILE A 15 -1.667 -1.996 -6.375 1.00 41.31 H new ATOM 0 HG13 ILE A 15 -2.230 -0.635 -7.325 1.00 41.31 H new ATOM 0 HG21 ILE A 15 -2.638 -1.425 -9.971 1.00 4.32 H new ATOM 0 HG22 ILE A 15 -1.494 -2.650 -10.568 1.00 4.32 H new ATOM 0 HG23 ILE A 15 -2.879 -3.140 -9.564 1.00 4.32 H new ATOM 0 HD11 ILE A 15 -4.110 -1.939 -6.462 1.00 54.44 H new ATOM 0 HD12 ILE A 15 -4.062 -2.015 -8.239 1.00 54.44 H new ATOM 0 HD13 ILE A 15 -3.490 -3.396 -7.274 1.00 54.44 H new ATOM 264 N THR A 16 1.592 -2.763 -7.310 1.00 51.31 N ATOM 265 CA THR A 16 2.606 -2.474 -6.304 1.00 62.41 C ATOM 266 C THR A 16 3.138 -1.053 -6.451 1.00 31.32 C ATOM 267 O THR A 16 4.341 -0.843 -6.607 1.00 73.53 O ATOM 268 CB THR A 16 3.784 -3.463 -6.394 1.00 40.04 C ATOM 269 OG1 THR A 16 4.796 -3.107 -5.446 1.00 30.32 O ATOM 270 CG2 THR A 16 4.376 -3.473 -7.796 1.00 2.43 C ATOM 0 H THR A 16 1.881 -2.567 -8.268 1.00 51.31 H new ATOM 0 HA THR A 16 2.125 -2.580 -5.331 1.00 62.41 H new ATOM 0 HB THR A 16 3.410 -4.461 -6.167 1.00 40.04 H new ATOM 0 HG1 THR A 16 5.146 -2.217 -5.660 1.00 30.32 H new ATOM 0 HG21 THR A 16 5.206 -4.178 -7.835 1.00 2.43 H new ATOM 0 HG22 THR A 16 3.611 -3.773 -8.512 1.00 2.43 H new ATOM 0 HG23 THR A 16 4.736 -2.475 -8.046 1.00 2.43 H new ATOM 278 N SER A 17 2.234 -0.080 -6.399 1.00 2.03 N ATOM 279 CA SER A 17 2.613 1.322 -6.529 1.00 53.21 C ATOM 280 C SER A 17 1.437 2.235 -6.195 1.00 2.53 C ATOM 281 O SER A 17 0.843 2.852 -7.080 1.00 43.22 O ATOM 282 CB SER A 17 3.108 1.609 -7.948 1.00 23.22 C ATOM 283 OG SER A 17 3.187 3.003 -8.189 1.00 14.02 O ATOM 0 H SER A 17 1.235 -0.237 -6.268 1.00 2.03 H new ATOM 0 HA SER A 17 3.419 1.522 -5.823 1.00 53.21 H new ATOM 0 HB2 SER A 17 4.089 1.156 -8.093 1.00 23.22 H new ATOM 0 HB3 SER A 17 2.434 1.149 -8.671 1.00 23.22 H new ATOM 0 HG SER A 17 2.291 3.396 -8.133 1.00 14.02 H new ATOM 289 N LEU A 18 1.106 2.317 -4.911 1.00 5.13 N ATOM 290 CA LEU A 18 0.002 3.155 -4.457 1.00 32.11 C ATOM 291 C LEU A 18 0.520 4.402 -3.748 1.00 52.43 C ATOM 292 O LEU A 18 1.616 4.401 -3.186 1.00 52.24 O ATOM 293 CB LEU A 18 -0.912 2.364 -3.519 1.00 51.21 C ATOM 294 CG LEU A 18 -2.284 1.987 -4.079 1.00 61.23 C ATOM 295 CD1 LEU A 18 -3.183 3.211 -4.158 1.00 35.52 C ATOM 296 CD2 LEU A 18 -2.141 1.339 -5.449 1.00 1.02 C ATOM 0 H LEU A 18 1.587 1.813 -4.166 1.00 5.13 H new ATOM 0 HA LEU A 18 -0.568 3.468 -5.332 1.00 32.11 H new ATOM 0 HB2 LEU A 18 -0.396 1.449 -3.228 1.00 51.21 H new ATOM 0 HB3 LEU A 18 -1.060 2.948 -2.611 1.00 51.21 H new ATOM 0 HG LEU A 18 -2.745 1.266 -3.404 1.00 61.23 H new ATOM 0 HD11 LEU A 18 -4.155 2.923 -4.559 1.00 35.52 H new ATOM 0 HD12 LEU A 18 -3.312 3.633 -3.161 1.00 35.52 H new ATOM 0 HD13 LEU A 18 -2.727 3.956 -4.811 1.00 35.52 H new ATOM 0 HD21 LEU A 18 -3.127 1.077 -5.832 1.00 1.02 H new ATOM 0 HD22 LEU A 18 -1.659 2.037 -6.133 1.00 1.02 H new ATOM 0 HD23 LEU A 18 -1.534 0.438 -5.364 1.00 1.02 H new ATOM 308 N THR A 19 -0.276 5.467 -3.777 1.00 35.44 N ATOM 309 CA THR A 19 0.101 6.720 -3.136 1.00 54.55 C ATOM 310 C THR A 19 -0.159 6.671 -1.635 1.00 43.11 C ATOM 311 O THR A 19 -0.663 5.676 -1.115 1.00 60.41 O ATOM 312 CB THR A 19 -0.667 7.912 -3.740 1.00 0.15 C ATOM 313 OG1 THR A 19 -1.181 7.562 -5.029 1.00 65.25 O ATOM 314 CG2 THR A 19 0.235 9.131 -3.861 1.00 40.01 C ATOM 0 H THR A 19 -1.186 5.486 -4.238 1.00 35.44 H new ATOM 0 HA THR A 19 1.168 6.857 -3.312 1.00 54.55 H new ATOM 0 HB THR A 19 -1.495 8.157 -3.075 1.00 0.15 H new ATOM 0 HG1 THR A 19 -1.370 8.378 -5.538 1.00 65.25 H new ATOM 0 HG21 THR A 19 -0.329 9.960 -4.290 1.00 40.01 H new ATOM 0 HG22 THR A 19 0.600 9.413 -2.873 1.00 40.01 H new ATOM 0 HG23 THR A 19 1.081 8.895 -4.507 1.00 40.01 H new ATOM 322 N ASP A 20 0.188 7.751 -0.944 1.00 4.02 N ATOM 323 CA ASP A 20 -0.009 7.831 0.499 1.00 43.31 C ATOM 324 C ASP A 20 -0.873 9.035 0.863 1.00 22.41 C ATOM 325 O ASP A 20 -1.018 9.374 2.038 1.00 54.04 O ATOM 326 CB ASP A 20 1.340 7.921 1.215 1.00 33.41 C ATOM 327 CG ASP A 20 1.848 9.345 1.317 1.00 41.33 C ATOM 328 OD1 ASP A 20 1.864 10.044 0.282 1.00 14.43 O ATOM 329 OD2 ASP A 20 2.231 9.761 2.430 1.00 24.15 O ATOM 0 H ASP A 20 0.607 8.583 -1.359 1.00 4.02 H new ATOM 0 HA ASP A 20 -0.523 6.926 0.822 1.00 43.31 H new ATOM 0 HB2 ASP A 20 1.245 7.500 2.216 1.00 33.41 H new ATOM 0 HB3 ASP A 20 2.072 7.315 0.682 1.00 33.41 H new ATOM 334 N ASP A 21 -1.443 9.676 -0.151 1.00 63.21 N ATOM 335 CA ASP A 21 -2.293 10.842 0.062 1.00 64.41 C ATOM 336 C ASP A 21 -3.765 10.442 0.094 1.00 44.44 C ATOM 337 O ASP A 21 -4.504 10.831 0.997 1.00 24.31 O ATOM 338 CB ASP A 21 -2.056 11.879 -1.037 1.00 11.35 C ATOM 339 CG ASP A 21 -1.410 13.145 -0.508 1.00 73.10 C ATOM 340 OD1 ASP A 21 -2.151 14.065 -0.103 1.00 54.34 O ATOM 341 OD2 ASP A 21 -0.164 13.215 -0.498 1.00 63.31 O ATOM 0 H ASP A 21 -1.332 9.408 -1.129 1.00 63.21 H new ATOM 0 HA ASP A 21 -2.034 11.280 1.026 1.00 64.41 H new ATOM 0 HB2 ASP A 21 -1.421 11.446 -1.810 1.00 11.35 H new ATOM 0 HB3 ASP A 21 -3.007 12.129 -1.508 1.00 11.35 H new ATOM 346 N ASN A 22 -4.183 9.665 -0.900 1.00 52.41 N ATOM 347 CA ASN A 22 -5.568 9.215 -0.987 1.00 24.01 C ATOM 348 C ASN A 22 -5.653 7.695 -0.880 1.00 11.50 C ATOM 349 O ASN A 22 -6.518 7.158 -0.188 1.00 32.32 O ATOM 350 CB ASN A 22 -6.196 9.681 -2.302 1.00 1.01 C ATOM 351 CG ASN A 22 -6.735 11.096 -2.216 1.00 21.14 C ATOM 352 OD1 ASN A 22 -6.787 11.687 -1.137 1.00 52.42 O ATOM 353 ND2 ASN A 22 -7.139 11.645 -3.355 1.00 12.30 N ATOM 0 H ASN A 22 -3.583 9.334 -1.656 1.00 52.41 H new ATOM 0 HA ASN A 22 -6.119 9.652 -0.154 1.00 24.01 H new ATOM 0 HB2 ASN A 22 -5.452 9.626 -3.096 1.00 1.01 H new ATOM 0 HB3 ASN A 22 -7.005 9.003 -2.576 1.00 1.01 H new ATOM 0 HD21 ASN A 22 -7.511 12.595 -3.360 1.00 12.30 H new ATOM 0 HD22 ASN A 22 -7.077 11.117 -4.226 1.00 12.30 H new ATOM 360 N THR A 23 -4.749 7.007 -1.570 1.00 4.22 N ATOM 361 CA THR A 23 -4.721 5.550 -1.553 1.00 54.24 C ATOM 362 C THR A 23 -6.027 4.970 -2.086 1.00 24.24 C ATOM 363 O THR A 23 -6.122 4.604 -3.258 1.00 23.15 O ATOM 364 CB THR A 23 -4.474 5.009 -0.133 1.00 24.13 C ATOM 365 OG1 THR A 23 -3.172 5.399 0.320 1.00 33.20 O ATOM 366 CG2 THR A 23 -4.593 3.493 -0.103 1.00 34.32 C ATOM 0 H THR A 23 -4.026 7.436 -2.148 1.00 4.22 H new ATOM 0 HA THR A 23 -3.899 5.242 -2.198 1.00 54.24 H new ATOM 0 HB THR A 23 -5.231 5.430 0.529 1.00 24.13 H new ATOM 0 HG1 THR A 23 -3.162 5.429 1.299 1.00 33.20 H new ATOM 0 HG21 THR A 23 -4.414 3.134 0.911 1.00 34.32 H new ATOM 0 HG22 THR A 23 -5.594 3.200 -0.421 1.00 34.32 H new ATOM 0 HG23 THR A 23 -3.856 3.057 -0.777 1.00 34.32 H new ATOM 374 N ILE A 24 -7.030 4.889 -1.218 1.00 41.02 N ATOM 375 CA ILE A 24 -8.330 4.355 -1.603 1.00 33.43 C ATOM 376 C ILE A 24 -9.058 5.305 -2.547 1.00 11.41 C ATOM 377 O ILE A 24 -9.545 4.898 -3.601 1.00 61.30 O ATOM 378 CB ILE A 24 -9.218 4.093 -0.371 1.00 63.45 C ATOM 379 CG1 ILE A 24 -8.533 3.107 0.577 1.00 20.24 C ATOM 380 CG2 ILE A 24 -10.578 3.564 -0.802 1.00 1.12 C ATOM 381 CD1 ILE A 24 -7.765 3.778 1.695 1.00 60.24 C ATOM 0 H ILE A 24 -6.967 5.186 -0.244 1.00 41.02 H new ATOM 0 HA ILE A 24 -8.144 3.411 -2.115 1.00 33.43 H new ATOM 0 HB ILE A 24 -9.367 5.034 0.159 1.00 63.45 H new ATOM 0 HG12 ILE A 24 -9.286 2.448 1.009 1.00 20.24 H new ATOM 0 HG13 ILE A 24 -7.851 2.479 0.004 1.00 20.24 H new ATOM 0 HG21 ILE A 24 -11.194 3.384 0.079 1.00 1.12 H new ATOM 0 HG22 ILE A 24 -11.067 4.297 -1.443 1.00 1.12 H new ATOM 0 HG23 ILE A 24 -10.448 2.631 -1.351 1.00 1.12 H new ATOM 0 HD11 ILE A 24 -7.306 3.019 2.328 1.00 60.24 H new ATOM 0 HD12 ILE A 24 -6.989 4.416 1.272 1.00 60.24 H new ATOM 0 HD13 ILE A 24 -8.447 4.384 2.292 1.00 60.24 H new ATOM 393 N ALA A 25 -9.127 6.576 -2.162 1.00 22.53 N ATOM 394 CA ALA A 25 -9.791 7.586 -2.975 1.00 75.35 C ATOM 395 C ALA A 25 -9.170 7.667 -4.365 1.00 43.25 C ATOM 396 O ALA A 25 -9.873 7.837 -5.361 1.00 34.15 O ATOM 397 CB ALA A 25 -9.730 8.942 -2.288 1.00 34.54 C ATOM 0 H ALA A 25 -8.731 6.930 -1.291 1.00 22.53 H new ATOM 0 HA ALA A 25 -10.835 7.296 -3.088 1.00 75.35 H new ATOM 0 HB1 ALA A 25 -10.230 9.687 -2.907 1.00 34.54 H new ATOM 0 HB2 ALA A 25 -10.227 8.882 -1.320 1.00 34.54 H new ATOM 0 HB3 ALA A 25 -8.689 9.230 -2.144 1.00 34.54 H new ATOM 403 N GLU A 26 -7.847 7.546 -4.425 1.00 72.33 N ATOM 404 CA GLU A 26 -7.132 7.607 -5.694 1.00 42.54 C ATOM 405 C GLU A 26 -7.430 6.378 -6.547 1.00 63.43 C ATOM 406 O GLU A 26 -7.590 6.476 -7.765 1.00 14.24 O ATOM 407 CB GLU A 26 -5.625 7.720 -5.451 1.00 54.32 C ATOM 408 CG GLU A 26 -4.838 8.127 -6.685 1.00 53.44 C ATOM 409 CD GLU A 26 -3.431 7.562 -6.693 1.00 12.33 C ATOM 410 OE1 GLU A 26 -3.248 6.422 -6.218 1.00 32.23 O ATOM 411 OE2 GLU A 26 -2.514 8.260 -7.173 1.00 25.22 O ATOM 0 H GLU A 26 -7.250 7.405 -3.610 1.00 72.33 H new ATOM 0 HA GLU A 26 -7.474 8.492 -6.231 1.00 42.54 H new ATOM 0 HB2 GLU A 26 -5.447 8.449 -4.660 1.00 54.32 H new ATOM 0 HB3 GLU A 26 -5.251 6.761 -5.092 1.00 54.32 H new ATOM 0 HG2 GLU A 26 -5.366 7.788 -7.576 1.00 53.44 H new ATOM 0 HG3 GLU A 26 -4.789 9.215 -6.738 1.00 53.44 H new ATOM 418 N LEU A 27 -7.501 5.220 -5.900 1.00 73.32 N ATOM 419 CA LEU A 27 -7.779 3.969 -6.598 1.00 53.21 C ATOM 420 C LEU A 27 -9.195 3.966 -7.166 1.00 62.35 C ATOM 421 O LEU A 27 -9.404 3.654 -8.339 1.00 51.41 O ATOM 422 CB LEU A 27 -7.595 2.782 -5.651 1.00 62.13 C ATOM 423 CG LEU A 27 -6.494 1.789 -6.026 1.00 44.51 C ATOM 424 CD1 LEU A 27 -6.493 0.607 -5.070 1.00 73.54 C ATOM 425 CD2 LEU A 27 -6.667 1.317 -7.462 1.00 54.22 C ATOM 0 H LEU A 27 -7.370 5.121 -4.893 1.00 73.32 H new ATOM 0 HA LEU A 27 -7.075 3.879 -7.425 1.00 53.21 H new ATOM 0 HB2 LEU A 27 -7.384 3.168 -4.654 1.00 62.13 H new ATOM 0 HB3 LEU A 27 -8.539 2.241 -5.591 1.00 62.13 H new ATOM 0 HG LEU A 27 -5.532 2.295 -5.945 1.00 44.51 H new ATOM 0 HD11 LEU A 27 -5.703 -0.089 -5.353 1.00 73.54 H new ATOM 0 HD12 LEU A 27 -6.318 0.961 -4.054 1.00 73.54 H new ATOM 0 HD13 LEU A 27 -7.457 0.100 -5.117 1.00 73.54 H new ATOM 0 HD21 LEU A 27 -5.875 0.611 -7.711 1.00 54.22 H new ATOM 0 HD22 LEU A 27 -7.635 0.828 -7.570 1.00 54.22 H new ATOM 0 HD23 LEU A 27 -6.615 2.173 -8.135 1.00 54.22 H new ATOM 437 N LYS A 28 -10.164 4.316 -6.328 1.00 52.21 N ATOM 438 CA LYS A 28 -11.560 4.357 -6.746 1.00 54.44 C ATOM 439 C LYS A 28 -11.779 5.433 -7.805 1.00 55.15 C ATOM 440 O LYS A 28 -12.524 5.232 -8.764 1.00 32.32 O ATOM 441 CB LYS A 28 -12.467 4.620 -5.542 1.00 54.21 C ATOM 442 CG LYS A 28 -12.247 5.978 -4.899 1.00 43.53 C ATOM 443 CD LYS A 28 -13.068 6.135 -3.630 1.00 63.13 C ATOM 444 CE LYS A 28 -14.560 6.108 -3.925 1.00 23.52 C ATOM 445 NZ LYS A 28 -15.266 7.270 -3.319 1.00 41.55 N ATOM 0 H LYS A 28 -10.008 4.576 -5.354 1.00 52.21 H new ATOM 0 HA LYS A 28 -11.812 3.389 -7.179 1.00 54.44 H new ATOM 0 HB2 LYS A 28 -13.507 4.541 -5.858 1.00 54.21 H new ATOM 0 HB3 LYS A 28 -12.301 3.843 -4.796 1.00 54.21 H new ATOM 0 HG2 LYS A 28 -11.190 6.104 -4.667 1.00 43.53 H new ATOM 0 HG3 LYS A 28 -12.514 6.764 -5.606 1.00 43.53 H new ATOM 0 HD2 LYS A 28 -12.819 5.335 -2.933 1.00 63.13 H new ATOM 0 HD3 LYS A 28 -12.809 7.075 -3.142 1.00 63.13 H new ATOM 0 HE2 LYS A 28 -14.717 6.110 -5.004 1.00 23.52 H new ATOM 0 HE3 LYS A 28 -14.989 5.182 -3.542 1.00 23.52 H new ATOM 0 HZ1 LYS A 28 -16.280 7.215 -3.543 1.00 41.55 H new ATOM 0 HZ2 LYS A 28 -15.138 7.255 -2.287 1.00 41.55 H new ATOM 0 HZ3 LYS A 28 -14.874 8.153 -3.703 1.00 41.55 H new ATOM 459 N GLY A 29 -11.124 6.576 -7.626 1.00 52.23 N ATOM 460 CA GLY A 29 -11.260 7.666 -8.575 1.00 71.32 C ATOM 461 C GLY A 29 -10.650 7.339 -9.924 1.00 11.31 C ATOM 462 O GLY A 29 -11.148 7.777 -10.962 1.00 21.25 O ATOM 0 H GLY A 29 -10.502 6.767 -6.841 1.00 52.23 H new ATOM 0 HA2 GLY A 29 -12.316 7.901 -8.705 1.00 71.32 H new ATOM 0 HA3 GLY A 29 -10.782 8.558 -8.170 1.00 71.32 H new ATOM 466 N LYS A 30 -9.567 6.569 -9.911 1.00 12.50 N ATOM 467 CA LYS A 30 -8.887 6.184 -11.142 1.00 1.42 C ATOM 468 C LYS A 30 -9.677 5.114 -11.888 1.00 23.11 C ATOM 469 O LYS A 30 -9.699 5.089 -13.119 1.00 44.23 O ATOM 470 CB LYS A 30 -7.479 5.671 -10.831 1.00 40.14 C ATOM 471 CG LYS A 30 -6.462 6.778 -10.614 1.00 12.24 C ATOM 472 CD LYS A 30 -5.367 6.744 -11.666 1.00 43.21 C ATOM 473 CE LYS A 30 -4.266 7.747 -11.357 1.00 42.23 C ATOM 474 NZ LYS A 30 -3.267 7.832 -12.459 1.00 34.41 N ATOM 0 H LYS A 30 -9.141 6.199 -9.061 1.00 12.50 H new ATOM 0 HA LYS A 30 -8.813 7.066 -11.779 1.00 1.42 H new ATOM 0 HB2 LYS A 30 -7.518 5.045 -9.939 1.00 40.14 H new ATOM 0 HB3 LYS A 30 -7.143 5.036 -11.651 1.00 40.14 H new ATOM 0 HG2 LYS A 30 -6.964 7.745 -10.642 1.00 12.24 H new ATOM 0 HG3 LYS A 30 -6.019 6.677 -9.623 1.00 12.24 H new ATOM 0 HD2 LYS A 30 -4.943 5.741 -11.719 1.00 43.21 H new ATOM 0 HD3 LYS A 30 -5.794 6.961 -12.645 1.00 43.21 H new ATOM 0 HE2 LYS A 30 -4.707 8.730 -11.190 1.00 42.23 H new ATOM 0 HE3 LYS A 30 -3.764 7.461 -10.433 1.00 42.23 H new ATOM 0 HZ1 LYS A 30 -2.534 8.526 -12.210 1.00 34.41 H new ATOM 0 HZ2 LYS A 30 -2.828 6.900 -12.602 1.00 34.41 H new ATOM 0 HZ3 LYS A 30 -3.741 8.129 -13.335 1.00 34.41 H new ATOM 488 N LEU A 31 -10.325 4.232 -11.136 1.00 31.43 N ATOM 489 CA LEU A 31 -11.118 3.159 -11.726 1.00 52.02 C ATOM 490 C LEU A 31 -12.367 3.715 -12.404 1.00 23.31 C ATOM 491 O LEU A 31 -12.721 3.301 -13.507 1.00 35.40 O ATOM 492 CB LEU A 31 -11.515 2.142 -10.654 1.00 55.45 C ATOM 493 CG LEU A 31 -11.804 0.724 -11.149 1.00 11.45 C ATOM 494 CD1 LEU A 31 -11.710 -0.270 -10.002 1.00 11.13 C ATOM 495 CD2 LEU A 31 -13.176 0.657 -11.804 1.00 64.03 C ATOM 0 H LEU A 31 -10.317 4.238 -10.116 1.00 31.43 H new ATOM 0 HA LEU A 31 -10.508 2.662 -12.480 1.00 52.02 H new ATOM 0 HB2 LEU A 31 -10.715 2.092 -9.915 1.00 55.45 H new ATOM 0 HB3 LEU A 31 -12.401 2.514 -10.139 1.00 55.45 H new ATOM 0 HG LEU A 31 -11.054 0.460 -11.895 1.00 11.45 H new ATOM 0 HD11 LEU A 31 -11.919 -1.274 -10.372 1.00 11.13 H new ATOM 0 HD12 LEU A 31 -10.707 -0.241 -9.577 1.00 11.13 H new ATOM 0 HD13 LEU A 31 -12.437 -0.008 -9.233 1.00 11.13 H new ATOM 0 HD21 LEU A 31 -13.365 -0.359 -12.150 1.00 64.03 H new ATOM 0 HD22 LEU A 31 -13.939 0.941 -11.080 1.00 64.03 H new ATOM 0 HD23 LEU A 31 -13.208 1.341 -12.652 1.00 64.03 H new ATOM 507 N GLU A 32 -13.027 4.656 -11.737 1.00 21.14 N ATOM 508 CA GLU A 32 -14.235 5.269 -12.276 1.00 60.01 C ATOM 509 C GLU A 32 -13.913 6.120 -13.501 1.00 3.42 C ATOM 510 O GLU A 32 -14.655 6.120 -14.482 1.00 71.20 O ATOM 511 CB GLU A 32 -14.918 6.128 -11.210 1.00 23.14 C ATOM 512 CG GLU A 32 -14.041 7.250 -10.679 1.00 55.23 C ATOM 513 CD GLU A 32 -14.708 8.033 -9.565 1.00 4.43 C ATOM 514 OE1 GLU A 32 -15.083 7.415 -8.547 1.00 14.20 O ATOM 515 OE2 GLU A 32 -14.853 9.265 -9.711 1.00 4.33 O ATOM 0 H GLU A 32 -12.746 5.010 -10.823 1.00 21.14 H new ATOM 0 HA GLU A 32 -14.913 4.470 -12.577 1.00 60.01 H new ATOM 0 HB2 GLU A 32 -15.828 6.557 -11.629 1.00 23.14 H new ATOM 0 HB3 GLU A 32 -15.220 5.490 -10.379 1.00 23.14 H new ATOM 0 HG2 GLU A 32 -13.103 6.831 -10.313 1.00 55.23 H new ATOM 0 HG3 GLU A 32 -13.790 7.928 -11.495 1.00 55.23 H new ATOM 522 N GLU A 33 -12.801 6.846 -13.434 1.00 65.41 N ATOM 523 CA GLU A 33 -12.381 7.703 -14.537 1.00 21.43 C ATOM 524 C GLU A 33 -11.959 6.869 -15.743 1.00 43.13 C ATOM 525 O GLU A 33 -12.178 7.261 -16.889 1.00 43.33 O ATOM 526 CB GLU A 33 -11.227 8.607 -14.099 1.00 22.34 C ATOM 527 CG GLU A 33 -11.164 9.923 -14.855 1.00 63.12 C ATOM 528 CD GLU A 33 -10.575 11.046 -14.024 1.00 13.23 C ATOM 529 OE1 GLU A 33 -9.336 11.201 -14.027 1.00 33.04 O ATOM 530 OE2 GLU A 33 -11.355 11.771 -13.370 1.00 61.31 O ATOM 0 H GLU A 33 -12.175 6.858 -12.628 1.00 65.41 H new ATOM 0 HA GLU A 33 -13.230 8.324 -14.825 1.00 21.43 H new ATOM 0 HB2 GLU A 33 -11.323 8.814 -13.033 1.00 22.34 H new ATOM 0 HB3 GLU A 33 -10.286 8.073 -14.236 1.00 22.34 H new ATOM 0 HG2 GLU A 33 -10.566 9.791 -15.757 1.00 63.12 H new ATOM 0 HG3 GLU A 33 -12.168 10.202 -15.176 1.00 63.12 H new ATOM 537 N SER A 34 -11.351 5.717 -15.476 1.00 55.31 N ATOM 538 CA SER A 34 -10.894 4.830 -16.539 1.00 31.20 C ATOM 539 C SER A 34 -12.072 4.308 -17.356 1.00 54.50 C ATOM 540 O SER A 34 -12.028 4.290 -18.586 1.00 14.25 O ATOM 541 CB SER A 34 -10.109 3.657 -15.950 1.00 25.41 C ATOM 542 OG SER A 34 -9.613 2.810 -16.972 1.00 73.24 O ATOM 0 H SER A 34 -11.164 5.377 -14.533 1.00 55.31 H new ATOM 0 HA SER A 34 -10.241 5.401 -17.199 1.00 31.20 H new ATOM 0 HB2 SER A 34 -9.280 4.034 -15.352 1.00 25.41 H new ATOM 0 HB3 SER A 34 -10.751 3.086 -15.280 1.00 25.41 H new ATOM 0 HG SER A 34 -9.114 2.069 -16.569 1.00 73.24 H new ATOM 548 N GLU A 35 -13.125 3.885 -16.662 1.00 45.42 N ATOM 549 CA GLU A 35 -14.315 3.363 -17.323 1.00 64.32 C ATOM 550 C GLU A 35 -15.194 4.499 -17.838 1.00 60.53 C ATOM 551 O GLU A 35 -16.179 4.267 -18.538 1.00 41.11 O ATOM 552 CB GLU A 35 -15.113 2.481 -16.361 1.00 73.54 C ATOM 553 CG GLU A 35 -14.563 1.070 -16.230 1.00 11.33 C ATOM 554 CD GLU A 35 -15.128 0.124 -17.271 1.00 35.11 C ATOM 555 OE1 GLU A 35 -16.293 -0.300 -17.118 1.00 51.45 O ATOM 556 OE2 GLU A 35 -14.405 -0.193 -18.239 1.00 13.23 O ATOM 0 H GLU A 35 -13.178 3.894 -15.643 1.00 45.42 H new ATOM 0 HA GLU A 35 -13.993 2.762 -18.174 1.00 64.32 H new ATOM 0 HB2 GLU A 35 -15.125 2.950 -15.377 1.00 73.54 H new ATOM 0 HB3 GLU A 35 -16.147 2.429 -16.702 1.00 73.54 H new ATOM 0 HG2 GLU A 35 -13.477 1.098 -16.321 1.00 11.33 H new ATOM 0 HG3 GLU A 35 -14.790 0.687 -15.235 1.00 11.33 H new ATOM 563 N GLY A 36 -14.830 5.728 -17.485 1.00 71.24 N ATOM 564 CA GLY A 36 -15.596 6.882 -17.919 1.00 61.55 C ATOM 565 C GLY A 36 -16.681 7.262 -16.932 1.00 32.11 C ATOM 566 O GLY A 36 -16.879 8.442 -16.641 1.00 23.01 O ATOM 0 H GLY A 36 -14.019 5.945 -16.906 1.00 71.24 H new ATOM 0 HA2 GLY A 36 -14.924 7.729 -18.059 1.00 61.55 H new ATOM 0 HA3 GLY A 36 -16.048 6.670 -18.888 1.00 61.55 H new ATOM 570 N ILE A 37 -17.387 6.261 -16.417 1.00 13.22 N ATOM 571 CA ILE A 37 -18.459 6.498 -15.457 1.00 25.50 C ATOM 572 C ILE A 37 -18.433 5.461 -14.339 1.00 34.02 C ATOM 573 O ILE A 37 -17.936 4.347 -14.503 1.00 34.53 O ATOM 574 CB ILE A 37 -19.840 6.469 -16.137 1.00 51.21 C ATOM 575 CG1 ILE A 37 -19.957 5.249 -17.052 1.00 72.25 C ATOM 576 CG2 ILE A 37 -20.070 7.752 -16.923 1.00 20.52 C ATOM 577 CD1 ILE A 37 -21.303 4.563 -16.976 1.00 31.35 C ATOM 0 H ILE A 37 -17.236 5.279 -16.648 1.00 13.22 H new ATOM 0 HA ILE A 37 -18.292 7.489 -15.035 1.00 25.50 H new ATOM 0 HB ILE A 37 -20.607 6.396 -15.366 1.00 51.21 H new ATOM 0 HG12 ILE A 37 -19.773 5.558 -18.081 1.00 72.25 H new ATOM 0 HG13 ILE A 37 -19.178 4.533 -16.790 1.00 72.25 H new ATOM 0 HG21 ILE A 37 -21.050 7.717 -17.398 1.00 20.52 H new ATOM 0 HG22 ILE A 37 -20.025 8.606 -16.247 1.00 20.52 H new ATOM 0 HG23 ILE A 37 -19.300 7.853 -17.688 1.00 20.52 H new ATOM 0 HD11 ILE A 37 -21.314 3.707 -17.651 1.00 31.35 H new ATOM 0 HD12 ILE A 37 -21.481 4.223 -15.956 1.00 31.35 H new ATOM 0 HD13 ILE A 37 -22.086 5.264 -17.267 1.00 31.35 H new ATOM 589 N PRO A 38 -18.984 5.834 -13.174 1.00 22.11 N ATOM 590 CA PRO A 38 -19.039 4.950 -12.006 1.00 13.03 C ATOM 591 C PRO A 38 -20.007 3.788 -12.203 1.00 40.23 C ATOM 592 O PRO A 38 -21.087 3.956 -12.768 1.00 42.34 O ATOM 593 CB PRO A 38 -19.531 5.871 -10.887 1.00 14.42 C ATOM 594 CG PRO A 38 -20.286 6.948 -11.587 1.00 52.12 C ATOM 595 CD PRO A 38 -19.595 7.147 -12.908 1.00 23.05 C ATOM 0 HA PRO A 38 -18.075 4.485 -11.801 1.00 13.03 H new ATOM 0 HB2 PRO A 38 -20.168 5.334 -10.184 1.00 14.42 H new ATOM 0 HB3 PRO A 38 -18.698 6.279 -10.315 1.00 14.42 H new ATOM 0 HG2 PRO A 38 -21.328 6.664 -11.731 1.00 52.12 H new ATOM 0 HG3 PRO A 38 -20.284 7.868 -11.003 1.00 52.12 H new ATOM 0 HD2 PRO A 38 -20.299 7.429 -13.691 1.00 23.05 H new ATOM 0 HD3 PRO A 38 -18.845 7.936 -12.854 1.00 23.05 H new ATOM 603 N GLY A 39 -19.612 2.609 -11.733 1.00 74.43 N ATOM 604 CA GLY A 39 -20.457 1.436 -11.868 1.00 51.20 C ATOM 605 C GLY A 39 -21.804 1.612 -11.195 1.00 71.35 C ATOM 606 O GLY A 39 -22.842 1.307 -11.781 1.00 70.32 O ATOM 0 H GLY A 39 -18.723 2.445 -11.261 1.00 74.43 H new ATOM 0 HA2 GLY A 39 -20.608 1.220 -12.926 1.00 51.20 H new ATOM 0 HA3 GLY A 39 -19.948 0.574 -11.436 1.00 51.20 H new ATOM 610 N ASN A 40 -21.788 2.103 -9.961 1.00 2.42 N ATOM 611 CA ASN A 40 -23.018 2.317 -9.207 1.00 23.33 C ATOM 612 C ASN A 40 -22.711 2.749 -7.776 1.00 63.50 C ATOM 613 O ASN A 40 -22.910 3.907 -7.410 1.00 61.53 O ATOM 614 CB ASN A 40 -23.862 1.041 -9.196 1.00 61.32 C ATOM 615 CG ASN A 40 -25.224 1.243 -9.832 1.00 44.14 C ATOM 616 OD1 ASN A 40 -26.101 1.887 -9.256 1.00 64.04 O ATOM 617 ND2 ASN A 40 -25.406 0.692 -11.027 1.00 12.12 N ATOM 0 H ASN A 40 -20.937 2.360 -9.461 1.00 2.42 H new ATOM 0 HA ASN A 40 -23.580 3.113 -9.695 1.00 23.33 H new ATOM 0 HB2 ASN A 40 -23.330 0.252 -9.727 1.00 61.32 H new ATOM 0 HB3 ASN A 40 -23.991 0.703 -8.168 1.00 61.32 H new ATOM 0 HD21 ASN A 40 -26.301 0.794 -11.505 1.00 12.12 H new ATOM 0 HD22 ASN A 40 -24.650 0.167 -11.467 1.00 12.12 H new ATOM 624 N MET A 41 -22.224 1.809 -6.972 1.00 12.03 N ATOM 625 CA MET A 41 -21.888 2.093 -5.581 1.00 62.04 C ATOM 626 C MET A 41 -20.377 2.186 -5.396 1.00 4.01 C ATOM 627 O MET A 41 -19.882 3.062 -4.686 1.00 31.05 O ATOM 628 CB MET A 41 -22.460 1.010 -4.665 1.00 12.35 C ATOM 629 CG MET A 41 -23.928 1.215 -4.325 1.00 4.22 C ATOM 630 SD MET A 41 -24.435 0.299 -2.857 1.00 52.10 S ATOM 631 CE MET A 41 -23.600 1.227 -1.573 1.00 4.00 C ATOM 0 H MET A 41 -22.053 0.845 -7.259 1.00 12.03 H new ATOM 0 HA MET A 41 -22.329 3.054 -5.315 1.00 62.04 H new ATOM 0 HB2 MET A 41 -22.339 0.039 -5.145 1.00 12.35 H new ATOM 0 HB3 MET A 41 -21.882 0.984 -3.741 1.00 12.35 H new ATOM 0 HG2 MET A 41 -24.116 2.277 -4.169 1.00 4.22 H new ATOM 0 HG3 MET A 41 -24.540 0.904 -5.172 1.00 4.22 H new ATOM 0 HE1 MET A 41 -24.097 1.055 -0.618 1.00 4.00 H new ATOM 0 HE2 MET A 41 -22.562 0.902 -1.505 1.00 4.00 H new ATOM 0 HE3 MET A 41 -23.632 2.290 -1.813 1.00 4.00 H new ATOM 641 N ILE A 42 -19.649 1.278 -6.038 1.00 11.30 N ATOM 642 CA ILE A 42 -18.195 1.260 -5.944 1.00 23.45 C ATOM 643 C ILE A 42 -17.738 1.293 -4.489 1.00 42.41 C ATOM 644 O ILE A 42 -16.963 2.163 -4.091 1.00 44.24 O ATOM 645 CB ILE A 42 -17.566 2.448 -6.695 1.00 14.10 C ATOM 646 CG1 ILE A 42 -18.215 2.609 -8.071 1.00 42.55 C ATOM 647 CG2 ILE A 42 -16.064 2.254 -6.831 1.00 4.12 C ATOM 648 CD1 ILE A 42 -19.194 3.760 -8.147 1.00 32.31 C ATOM 0 H ILE A 42 -20.043 0.546 -6.629 1.00 11.30 H new ATOM 0 HA ILE A 42 -17.861 0.331 -6.407 1.00 23.45 H new ATOM 0 HB ILE A 42 -17.744 3.357 -6.121 1.00 14.10 H new ATOM 0 HG12 ILE A 42 -17.434 2.757 -8.817 1.00 42.55 H new ATOM 0 HG13 ILE A 42 -18.732 1.685 -8.330 1.00 42.55 H new ATOM 0 HG21 ILE A 42 -15.634 3.102 -7.364 1.00 4.12 H new ATOM 0 HG22 ILE A 42 -15.615 2.183 -5.840 1.00 4.12 H new ATOM 0 HG23 ILE A 42 -15.864 1.338 -7.386 1.00 4.12 H new ATOM 0 HD11 ILE A 42 -19.615 3.814 -9.151 1.00 32.31 H new ATOM 0 HD12 ILE A 42 -19.996 3.604 -7.425 1.00 32.31 H new ATOM 0 HD13 ILE A 42 -18.678 4.693 -7.920 1.00 32.31 H new ATOM 660 N ARG A 43 -18.222 0.340 -3.700 1.00 71.21 N ATOM 661 CA ARG A 43 -17.863 0.260 -2.289 1.00 60.24 C ATOM 662 C ARG A 43 -17.117 -1.038 -1.991 1.00 13.41 C ATOM 663 O ARG A 43 -17.640 -2.131 -2.211 1.00 22.24 O ATOM 664 CB ARG A 43 -19.116 0.353 -1.416 1.00 43.13 C ATOM 665 CG ARG A 43 -18.908 1.144 -0.135 1.00 43.32 C ATOM 666 CD ARG A 43 -19.799 2.375 -0.090 1.00 12.42 C ATOM 667 NE ARG A 43 -21.057 2.115 0.606 1.00 43.14 N ATOM 668 CZ ARG A 43 -22.021 3.018 0.743 1.00 53.14 C ATOM 669 NH1 ARG A 43 -21.873 4.234 0.234 1.00 31.41 N ATOM 670 NH2 ARG A 43 -23.137 2.706 1.389 1.00 73.21 N ATOM 0 H ARG A 43 -18.864 -0.388 -4.014 1.00 71.21 H new ATOM 0 HA ARG A 43 -17.205 1.098 -2.059 1.00 60.24 H new ATOM 0 HB2 ARG A 43 -19.917 0.816 -1.993 1.00 43.13 H new ATOM 0 HB3 ARG A 43 -19.447 -0.654 -1.162 1.00 43.13 H new ATOM 0 HG2 ARG A 43 -19.120 0.508 0.725 1.00 43.32 H new ATOM 0 HG3 ARG A 43 -17.864 1.446 -0.058 1.00 43.32 H new ATOM 0 HD2 ARG A 43 -19.270 3.187 0.408 1.00 12.42 H new ATOM 0 HD3 ARG A 43 -20.009 2.708 -1.106 1.00 12.42 H new ATOM 0 HE ARG A 43 -21.203 1.189 1.009 1.00 43.14 H new ATOM 0 HH11 ARG A 43 -21.017 4.478 -0.264 1.00 31.41 H new ATOM 0 HH12 ARG A 43 -22.615 4.925 0.341 1.00 31.41 H new ATOM 0 HH21 ARG A 43 -23.255 1.772 1.781 1.00 73.21 H new ATOM 0 HH22 ARG A 43 -23.877 3.400 1.494 1.00 73.21 H new ATOM 684 N LEU A 44 -15.894 -0.909 -1.490 1.00 2.32 N ATOM 685 CA LEU A 44 -15.075 -2.071 -1.161 1.00 52.43 C ATOM 686 C LEU A 44 -15.008 -2.280 0.348 1.00 30.21 C ATOM 687 O LEU A 44 -15.197 -1.344 1.125 1.00 55.14 O ATOM 688 CB LEU A 44 -13.664 -1.902 -1.728 1.00 13.35 C ATOM 689 CG LEU A 44 -12.915 -0.641 -1.296 1.00 43.45 C ATOM 690 CD1 LEU A 44 -11.419 -0.907 -1.226 1.00 0.33 C ATOM 691 CD2 LEU A 44 -13.209 0.507 -2.251 1.00 14.52 C ATOM 0 H LEU A 44 -15.447 -0.012 -1.302 1.00 2.32 H new ATOM 0 HA LEU A 44 -15.537 -2.950 -1.610 1.00 52.43 H new ATOM 0 HB2 LEU A 44 -13.071 -2.770 -1.439 1.00 13.35 H new ATOM 0 HB3 LEU A 44 -13.728 -1.908 -2.816 1.00 13.35 H new ATOM 0 HG LEU A 44 -13.261 -0.359 -0.302 1.00 43.45 H new ATOM 0 HD11 LEU A 44 -10.902 0.001 -0.917 1.00 0.33 H new ATOM 0 HD12 LEU A 44 -11.224 -1.699 -0.503 1.00 0.33 H new ATOM 0 HD13 LEU A 44 -11.058 -1.214 -2.207 1.00 0.33 H new ATOM 0 HD21 LEU A 44 -12.668 1.396 -1.928 1.00 14.52 H new ATOM 0 HD22 LEU A 44 -12.891 0.234 -3.257 1.00 14.52 H new ATOM 0 HD23 LEU A 44 -14.279 0.714 -2.252 1.00 14.52 H new ATOM 703 N VAL A 45 -14.735 -3.515 0.757 1.00 20.14 N ATOM 704 CA VAL A 45 -14.639 -3.847 2.174 1.00 71.42 C ATOM 705 C VAL A 45 -13.226 -4.285 2.541 1.00 4.21 C ATOM 706 O VAL A 45 -12.704 -5.257 1.995 1.00 21.54 O ATOM 707 CB VAL A 45 -15.626 -4.966 2.556 1.00 75.01 C ATOM 708 CG1 VAL A 45 -15.602 -5.210 4.057 1.00 13.01 C ATOM 709 CG2 VAL A 45 -17.031 -4.619 2.086 1.00 33.43 C ATOM 0 H VAL A 45 -14.576 -4.302 0.128 1.00 20.14 H new ATOM 0 HA VAL A 45 -14.892 -2.944 2.729 1.00 71.42 H new ATOM 0 HB VAL A 45 -15.317 -5.885 2.058 1.00 75.01 H new ATOM 0 HG11 VAL A 45 -16.306 -6.004 4.308 1.00 13.01 H new ATOM 0 HG12 VAL A 45 -14.598 -5.505 4.362 1.00 13.01 H new ATOM 0 HG13 VAL A 45 -15.885 -4.296 4.579 1.00 13.01 H new ATOM 0 HG21 VAL A 45 -17.716 -5.420 2.364 1.00 33.43 H new ATOM 0 HG22 VAL A 45 -17.352 -3.688 2.554 1.00 33.43 H new ATOM 0 HG23 VAL A 45 -17.033 -4.499 1.003 1.00 33.43 H new ATOM 719 N TYR A 46 -12.611 -3.561 3.470 1.00 42.44 N ATOM 720 CA TYR A 46 -11.256 -3.872 3.909 1.00 31.53 C ATOM 721 C TYR A 46 -11.272 -4.599 5.251 1.00 53.50 C ATOM 722 O TYR A 46 -11.695 -4.043 6.264 1.00 15.50 O ATOM 723 CB TYR A 46 -10.426 -2.593 4.019 1.00 2.54 C ATOM 724 CG TYR A 46 -9.018 -2.736 3.486 1.00 33.01 C ATOM 725 CD1 TYR A 46 -8.247 -3.849 3.796 1.00 5.25 C ATOM 726 CD2 TYR A 46 -8.461 -1.759 2.671 1.00 44.24 C ATOM 727 CE1 TYR A 46 -6.960 -3.983 3.312 1.00 61.40 C ATOM 728 CE2 TYR A 46 -7.175 -1.886 2.180 1.00 13.23 C ATOM 729 CZ TYR A 46 -6.429 -3.000 2.504 1.00 2.42 C ATOM 730 OH TYR A 46 -5.148 -3.131 2.018 1.00 11.34 O ATOM 0 H TYR A 46 -13.030 -2.755 3.933 1.00 42.44 H new ATOM 0 HA TYR A 46 -10.802 -4.528 3.166 1.00 31.53 H new ATOM 0 HB2 TYR A 46 -10.931 -1.794 3.476 1.00 2.54 H new ATOM 0 HB3 TYR A 46 -10.380 -2.288 5.065 1.00 2.54 H new ATOM 0 HD1 TYR A 46 -8.661 -4.623 4.426 1.00 5.25 H new ATOM 0 HD2 TYR A 46 -9.042 -0.885 2.417 1.00 44.24 H new ATOM 0 HE1 TYR A 46 -6.373 -4.853 3.565 1.00 61.40 H new ATOM 0 HE2 TYR A 46 -6.757 -1.118 1.547 1.00 13.23 H new ATOM 0 HH TYR A 46 -4.927 -2.353 1.465 1.00 11.34 H new ATOM 740 N GLN A 47 -10.808 -5.844 5.248 1.00 3.31 N ATOM 741 CA GLN A 47 -10.769 -6.647 6.465 1.00 45.34 C ATOM 742 C GLN A 47 -12.153 -6.743 7.098 1.00 64.31 C ATOM 743 O GLN A 47 -12.286 -6.779 8.320 1.00 22.33 O ATOM 744 CB GLN A 47 -9.778 -6.048 7.465 1.00 42.15 C ATOM 745 CG GLN A 47 -8.884 -7.082 8.129 1.00 21.31 C ATOM 746 CD GLN A 47 -8.723 -6.845 9.618 1.00 42.54 C ATOM 747 OE1 GLN A 47 -9.344 -7.522 10.437 1.00 61.10 O ATOM 748 NE2 GLN A 47 -7.886 -5.878 9.976 1.00 64.12 N ATOM 0 H GLN A 47 -10.454 -6.319 4.417 1.00 3.31 H new ATOM 0 HA GLN A 47 -10.441 -7.652 6.197 1.00 45.34 H new ATOM 0 HB2 GLN A 47 -9.154 -5.316 6.952 1.00 42.15 H new ATOM 0 HB3 GLN A 47 -10.332 -5.510 8.235 1.00 42.15 H new ATOM 0 HG2 GLN A 47 -9.301 -8.076 7.966 1.00 21.31 H new ATOM 0 HG3 GLN A 47 -7.903 -7.067 7.654 1.00 21.31 H new ATOM 0 HE21 GLN A 47 -7.392 -5.341 9.263 1.00 64.12 H new ATOM 0 HE22 GLN A 47 -7.737 -5.672 10.964 1.00 64.12 H new ATOM 757 N GLY A 48 -13.182 -6.785 6.257 1.00 45.34 N ATOM 758 CA GLY A 48 -14.542 -6.876 6.753 1.00 72.21 C ATOM 759 C GLY A 48 -15.096 -5.531 7.178 1.00 1.22 C ATOM 760 O GLY A 48 -16.219 -5.442 7.675 1.00 50.33 O ATOM 0 H GLY A 48 -13.097 -6.758 5.241 1.00 45.34 H new ATOM 0 HA2 GLY A 48 -15.180 -7.300 5.978 1.00 72.21 H new ATOM 0 HA3 GLY A 48 -14.571 -7.561 7.600 1.00 72.21 H new ATOM 764 N LYS A 49 -14.306 -4.480 6.985 1.00 0.03 N ATOM 765 CA LYS A 49 -14.722 -3.132 7.352 1.00 12.35 C ATOM 766 C LYS A 49 -15.127 -2.332 6.118 1.00 33.22 C ATOM 767 O LYS A 49 -14.691 -2.628 5.006 1.00 5.32 O ATOM 768 CB LYS A 49 -13.593 -2.411 8.092 1.00 1.21 C ATOM 769 CG LYS A 49 -13.930 -2.070 9.533 1.00 13.32 C ATOM 770 CD LYS A 49 -13.083 -2.870 10.509 1.00 52.34 C ATOM 771 CE LYS A 49 -13.633 -4.275 10.702 1.00 1.41 C ATOM 772 NZ LYS A 49 -14.954 -4.264 11.390 1.00 5.52 N ATOM 0 H LYS A 49 -13.373 -4.536 6.576 1.00 0.03 H new ATOM 0 HA LYS A 49 -15.587 -3.213 8.011 1.00 12.35 H new ATOM 0 HB2 LYS A 49 -12.701 -3.037 8.075 1.00 1.21 H new ATOM 0 HB3 LYS A 49 -13.348 -1.493 7.558 1.00 1.21 H new ATOM 0 HG2 LYS A 49 -13.773 -1.005 9.702 1.00 13.32 H new ATOM 0 HG3 LYS A 49 -14.986 -2.270 9.718 1.00 13.32 H new ATOM 0 HD2 LYS A 49 -12.058 -2.926 10.142 1.00 52.34 H new ATOM 0 HD3 LYS A 49 -13.050 -2.356 11.470 1.00 52.34 H new ATOM 0 HE2 LYS A 49 -13.733 -4.762 9.732 1.00 1.41 H new ATOM 0 HE3 LYS A 49 -12.925 -4.865 11.284 1.00 1.41 H new ATOM 0 HZ1 LYS A 49 -15.123 -5.190 11.831 1.00 5.52 H new ATOM 0 HZ2 LYS A 49 -14.958 -3.526 12.122 1.00 5.52 H new ATOM 0 HZ3 LYS A 49 -15.705 -4.068 10.697 1.00 5.52 H new ATOM 786 N GLN A 50 -15.963 -1.319 6.323 1.00 62.01 N ATOM 787 CA GLN A 50 -16.425 -0.477 5.226 1.00 72.22 C ATOM 788 C GLN A 50 -15.876 0.940 5.358 1.00 34.41 C ATOM 789 O GLN A 50 -15.477 1.363 6.443 1.00 4.05 O ATOM 790 CB GLN A 50 -17.954 -0.443 5.190 1.00 30.43 C ATOM 791 CG GLN A 50 -18.597 -1.811 5.358 1.00 42.20 C ATOM 792 CD GLN A 50 -19.125 -2.039 6.761 1.00 64.54 C ATOM 793 OE1 GLN A 50 -20.245 -1.646 7.087 1.00 42.33 O ATOM 794 NE2 GLN A 50 -18.318 -2.679 7.600 1.00 74.33 N ATOM 0 H GLN A 50 -16.334 -1.062 7.238 1.00 62.01 H new ATOM 0 HA GLN A 50 -16.056 -0.904 4.294 1.00 72.22 H new ATOM 0 HB2 GLN A 50 -18.313 0.218 5.979 1.00 30.43 H new ATOM 0 HB3 GLN A 50 -18.277 -0.013 4.242 1.00 30.43 H new ATOM 0 HG2 GLN A 50 -19.415 -1.914 4.645 1.00 42.20 H new ATOM 0 HG3 GLN A 50 -17.866 -2.584 5.119 1.00 42.20 H new ATOM 0 HE21 GLN A 50 -17.397 -2.987 7.287 1.00 74.33 H new ATOM 0 HE22 GLN A 50 -18.619 -2.862 8.557 1.00 74.33 H new ATOM 803 N LEU A 51 -15.859 1.668 4.247 1.00 15.14 N ATOM 804 CA LEU A 51 -15.359 3.038 4.239 1.00 51.42 C ATOM 805 C LEU A 51 -13.879 3.080 4.605 1.00 61.14 C ATOM 806 O LEU A 51 -13.514 2.930 5.770 1.00 21.50 O ATOM 807 CB LEU A 51 -16.162 3.901 5.214 1.00 4.40 C ATOM 808 CG LEU A 51 -17.677 3.695 5.203 1.00 63.12 C ATOM 809 CD1 LEU A 51 -18.144 3.102 6.523 1.00 54.40 C ATOM 810 CD2 LEU A 51 -18.392 5.009 4.923 1.00 61.55 C ATOM 0 H LEU A 51 -16.185 1.333 3.341 1.00 15.14 H new ATOM 0 HA LEU A 51 -15.476 3.435 3.231 1.00 51.42 H new ATOM 0 HB2 LEU A 51 -15.797 3.709 6.223 1.00 4.40 H new ATOM 0 HB3 LEU A 51 -15.956 4.949 4.994 1.00 4.40 H new ATOM 0 HG LEU A 51 -17.924 2.994 4.406 1.00 63.12 H new ATOM 0 HD11 LEU A 51 -19.225 2.962 6.497 1.00 54.40 H new ATOM 0 HD12 LEU A 51 -17.657 2.140 6.682 1.00 54.40 H new ATOM 0 HD13 LEU A 51 -17.885 3.778 7.338 1.00 54.40 H new ATOM 0 HD21 LEU A 51 -19.469 4.843 4.919 1.00 61.55 H new ATOM 0 HD22 LEU A 51 -18.139 5.733 5.698 1.00 61.55 H new ATOM 0 HD23 LEU A 51 -18.080 5.393 3.952 1.00 61.55 H new ATOM 822 N GLU A 52 -13.032 3.287 3.601 1.00 10.10 N ATOM 823 CA GLU A 52 -11.592 3.350 3.819 1.00 65.24 C ATOM 824 C GLU A 52 -11.016 4.654 3.275 1.00 5.31 C ATOM 825 O GLU A 52 -9.817 4.911 3.389 1.00 61.02 O ATOM 826 CB GLU A 52 -10.900 2.158 3.153 1.00 74.10 C ATOM 827 CG GLU A 52 -11.437 0.811 3.608 1.00 52.21 C ATOM 828 CD GLU A 52 -10.832 0.355 4.921 1.00 2.44 C ATOM 829 OE1 GLU A 52 -9.595 0.445 5.068 1.00 70.41 O ATOM 830 OE2 GLU A 52 -11.596 -0.090 5.803 1.00 21.30 O ATOM 0 H GLU A 52 -13.318 3.414 2.630 1.00 10.10 H new ATOM 0 HA GLU A 52 -11.411 3.313 4.893 1.00 65.24 H new ATOM 0 HB2 GLU A 52 -11.015 2.239 2.072 1.00 74.10 H new ATOM 0 HB3 GLU A 52 -9.832 2.204 3.364 1.00 74.10 H new ATOM 0 HG2 GLU A 52 -12.520 0.873 3.713 1.00 52.21 H new ATOM 0 HG3 GLU A 52 -11.234 0.065 2.840 1.00 52.21 H new ATOM 837 N ASP A 53 -11.878 5.474 2.684 1.00 61.31 N ATOM 838 CA ASP A 53 -11.456 6.752 2.123 1.00 53.02 C ATOM 839 C ASP A 53 -10.712 7.583 3.163 1.00 12.32 C ATOM 840 O ASP A 53 -9.709 8.226 2.856 1.00 61.35 O ATOM 841 CB ASP A 53 -12.667 7.529 1.602 1.00 64.41 C ATOM 842 CG ASP A 53 -12.399 8.187 0.263 1.00 53.41 C ATOM 843 OD1 ASP A 53 -12.595 7.521 -0.775 1.00 44.40 O ATOM 844 OD2 ASP A 53 -11.994 9.369 0.253 1.00 61.21 O ATOM 0 H ASP A 53 -12.873 5.276 2.581 1.00 61.31 H new ATOM 0 HA ASP A 53 -10.779 6.551 1.293 1.00 53.02 H new ATOM 0 HB2 ASP A 53 -13.516 6.852 1.508 1.00 64.41 H new ATOM 0 HB3 ASP A 53 -12.946 8.292 2.329 1.00 64.41 H new ATOM 849 N GLU A 54 -11.212 7.566 4.395 1.00 53.32 N ATOM 850 CA GLU A 54 -10.595 8.320 5.480 1.00 52.54 C ATOM 851 C GLU A 54 -9.241 7.726 5.854 1.00 64.22 C ATOM 852 O GLU A 54 -8.391 8.403 6.433 1.00 62.22 O ATOM 853 CB GLU A 54 -11.512 8.339 6.704 1.00 35.41 C ATOM 854 CG GLU A 54 -10.848 8.890 7.954 1.00 10.32 C ATOM 855 CD GLU A 54 -11.851 9.390 8.976 1.00 70.20 C ATOM 856 OE1 GLU A 54 -13.050 9.070 8.835 1.00 51.13 O ATOM 857 OE2 GLU A 54 -11.438 10.100 9.916 1.00 4.10 O ATOM 0 H GLU A 54 -12.042 7.039 4.666 1.00 53.32 H new ATOM 0 HA GLU A 54 -10.441 9.342 5.135 1.00 52.54 H new ATOM 0 HB2 GLU A 54 -12.394 8.938 6.477 1.00 35.41 H new ATOM 0 HB3 GLU A 54 -11.858 7.325 6.904 1.00 35.41 H new ATOM 0 HG2 GLU A 54 -10.231 8.113 8.406 1.00 10.32 H new ATOM 0 HG3 GLU A 54 -10.180 9.706 7.677 1.00 10.32 H new ATOM 864 N LYS A 55 -9.047 6.455 5.519 1.00 24.45 N ATOM 865 CA LYS A 55 -7.796 5.767 5.819 1.00 73.54 C ATOM 866 C LYS A 55 -6.855 5.802 4.619 1.00 51.22 C ATOM 867 O LYS A 55 -6.150 4.832 4.342 1.00 22.34 O ATOM 868 CB LYS A 55 -8.072 4.316 6.221 1.00 52.00 C ATOM 869 CG LYS A 55 -8.472 4.154 7.677 1.00 1.34 C ATOM 870 CD LYS A 55 -9.926 4.532 7.902 1.00 54.42 C ATOM 871 CE LYS A 55 -10.612 3.568 8.858 1.00 42.22 C ATOM 872 NZ LYS A 55 -10.545 4.044 10.267 1.00 34.34 N ATOM 0 H LYS A 55 -9.740 5.880 5.040 1.00 24.45 H new ATOM 0 HA LYS A 55 -7.316 6.284 6.650 1.00 73.54 H new ATOM 0 HB2 LYS A 55 -8.865 3.917 5.589 1.00 52.00 H new ATOM 0 HB3 LYS A 55 -7.181 3.719 6.029 1.00 52.00 H new ATOM 0 HG2 LYS A 55 -8.312 3.121 7.986 1.00 1.34 H new ATOM 0 HG3 LYS A 55 -7.832 4.777 8.302 1.00 1.34 H new ATOM 0 HD2 LYS A 55 -9.982 5.544 8.302 1.00 54.42 H new ATOM 0 HD3 LYS A 55 -10.453 4.537 6.948 1.00 54.42 H new ATOM 0 HE2 LYS A 55 -11.655 3.446 8.565 1.00 42.22 H new ATOM 0 HE3 LYS A 55 -10.143 2.587 8.783 1.00 42.22 H new ATOM 0 HZ1 LYS A 55 -11.023 3.360 10.888 1.00 34.34 H new ATOM 0 HZ2 LYS A 55 -9.550 4.136 10.555 1.00 34.34 H new ATOM 0 HZ3 LYS A 55 -11.015 4.969 10.344 1.00 34.34 H new ATOM 886 N ARG A 56 -6.849 6.927 3.911 1.00 64.12 N ATOM 887 CA ARG A 56 -5.994 7.088 2.741 1.00 4.30 C ATOM 888 C ARG A 56 -4.564 6.653 3.049 1.00 43.44 C ATOM 889 O ARG A 56 -4.150 5.548 2.695 1.00 3.41 O ATOM 890 CB ARG A 56 -6.005 8.544 2.271 1.00 13.13 C ATOM 891 CG ARG A 56 -6.178 9.547 3.400 1.00 31.02 C ATOM 892 CD ARG A 56 -7.597 10.092 3.449 1.00 41.11 C ATOM 893 NE ARG A 56 -7.626 11.512 3.789 1.00 13.02 N ATOM 894 CZ ARG A 56 -8.688 12.289 3.607 1.00 1.44 C ATOM 895 NH1 ARG A 56 -9.801 11.787 3.092 1.00 73.12 N ATOM 896 NH2 ARG A 56 -8.637 13.572 3.942 1.00 14.41 N ATOM 0 H ARG A 56 -7.426 7.740 4.127 1.00 64.12 H new ATOM 0 HA ARG A 56 -6.386 6.454 1.946 1.00 4.30 H new ATOM 0 HB2 ARG A 56 -5.072 8.755 1.748 1.00 13.13 H new ATOM 0 HB3 ARG A 56 -6.812 8.678 1.550 1.00 13.13 H new ATOM 0 HG2 ARG A 56 -5.937 9.071 4.351 1.00 31.02 H new ATOM 0 HG3 ARG A 56 -5.475 10.370 3.268 1.00 31.02 H new ATOM 0 HD2 ARG A 56 -8.077 9.941 2.482 1.00 41.11 H new ATOM 0 HD3 ARG A 56 -8.176 9.531 4.183 1.00 41.11 H new ATOM 0 HE ARG A 56 -6.785 11.930 4.188 1.00 13.02 H new ATOM 0 HH11 ARG A 56 -9.844 10.801 2.834 1.00 73.12 H new ATOM 0 HH12 ARG A 56 -10.615 12.386 2.954 1.00 73.12 H new ATOM 0 HH21 ARG A 56 -7.782 13.962 4.339 1.00 14.41 H new ATOM 0 HH22 ARG A 56 -9.453 14.168 3.802 1.00 14.41 H new ATOM 910 N LEU A 57 -3.814 7.529 3.708 1.00 4.13 N ATOM 911 CA LEU A 57 -2.429 7.236 4.063 1.00 12.45 C ATOM 912 C LEU A 57 -2.351 6.049 5.018 1.00 73.03 C ATOM 913 O LEU A 57 -1.418 5.248 4.955 1.00 0.44 O ATOM 914 CB LEU A 57 -1.776 8.463 4.703 1.00 61.21 C ATOM 915 CG LEU A 57 -0.248 8.504 4.667 1.00 3.43 C ATOM 916 CD1 LEU A 57 0.254 9.913 4.945 1.00 65.23 C ATOM 917 CD2 LEU A 57 0.336 7.521 5.671 1.00 61.20 C ATOM 0 H LEU A 57 -4.141 8.448 4.007 1.00 4.13 H new ATOM 0 HA LEU A 57 -1.892 6.980 3.150 1.00 12.45 H new ATOM 0 HB2 LEU A 57 -2.156 9.354 4.203 1.00 61.21 H new ATOM 0 HB3 LEU A 57 -2.097 8.520 5.743 1.00 61.21 H new ATOM 0 HG LEU A 57 0.081 8.212 3.670 1.00 3.43 H new ATOM 0 HD11 LEU A 57 1.344 9.924 4.915 1.00 65.23 H new ATOM 0 HD12 LEU A 57 -0.136 10.594 4.189 1.00 65.23 H new ATOM 0 HD13 LEU A 57 -0.085 10.232 5.930 1.00 65.23 H new ATOM 0 HD21 LEU A 57 1.424 7.564 5.631 1.00 61.20 H new ATOM 0 HD22 LEU A 57 -0.001 7.782 6.674 1.00 61.20 H new ATOM 0 HD23 LEU A 57 0.004 6.512 5.428 1.00 61.20 H new ATOM 929 N LYS A 58 -3.339 5.939 5.900 1.00 51.54 N ATOM 930 CA LYS A 58 -3.386 4.848 6.865 1.00 3.24 C ATOM 931 C LYS A 58 -3.386 3.496 6.159 1.00 12.21 C ATOM 932 O LYS A 58 -2.952 2.491 6.722 1.00 34.02 O ATOM 933 CB LYS A 58 -4.629 4.974 7.749 1.00 41.41 C ATOM 934 CG LYS A 58 -4.311 5.191 9.218 1.00 14.33 C ATOM 935 CD LYS A 58 -4.815 4.040 10.073 1.00 5.43 C ATOM 936 CE LYS A 58 -4.877 4.424 11.544 1.00 41.32 C ATOM 937 NZ LYS A 58 -5.271 3.273 12.401 1.00 35.44 N ATOM 0 H LYS A 58 -4.119 6.593 5.966 1.00 51.54 H new ATOM 0 HA LYS A 58 -2.495 4.911 7.490 1.00 3.24 H new ATOM 0 HB2 LYS A 58 -5.237 5.805 7.391 1.00 41.41 H new ATOM 0 HB3 LYS A 58 -5.231 4.071 7.646 1.00 41.41 H new ATOM 0 HG2 LYS A 58 -3.234 5.296 9.346 1.00 14.33 H new ATOM 0 HG3 LYS A 58 -4.765 6.123 9.556 1.00 14.33 H new ATOM 0 HD2 LYS A 58 -5.806 3.739 9.732 1.00 5.43 H new ATOM 0 HD3 LYS A 58 -4.159 3.178 9.948 1.00 5.43 H new ATOM 0 HE2 LYS A 58 -3.904 4.798 11.863 1.00 41.32 H new ATOM 0 HE3 LYS A 58 -5.591 5.237 11.677 1.00 41.32 H new ATOM 0 HZ1 LYS A 58 -5.302 3.575 13.396 1.00 35.44 H new ATOM 0 HZ2 LYS A 58 -6.210 2.932 12.114 1.00 35.44 H new ATOM 0 HZ3 LYS A 58 -4.576 2.506 12.294 1.00 35.44 H new ATOM 951 N ASP A 59 -3.874 3.480 4.924 1.00 60.43 N ATOM 952 CA ASP A 59 -3.928 2.251 4.139 1.00 11.25 C ATOM 953 C ASP A 59 -2.585 1.974 3.471 1.00 33.40 C ATOM 954 O ASP A 59 -2.328 0.861 3.010 1.00 10.31 O ATOM 955 CB ASP A 59 -5.029 2.344 3.082 1.00 41.43 C ATOM 956 CG ASP A 59 -6.340 1.751 3.557 1.00 34.11 C ATOM 957 OD1 ASP A 59 -6.659 1.899 4.756 1.00 55.55 O ATOM 958 OD2 ASP A 59 -7.048 1.139 2.731 1.00 73.44 O ATOM 0 H ASP A 59 -4.238 4.303 4.444 1.00 60.43 H new ATOM 0 HA ASP A 59 -4.154 1.426 4.815 1.00 11.25 H new ATOM 0 HB2 ASP A 59 -5.183 3.389 2.813 1.00 41.43 H new ATOM 0 HB3 ASP A 59 -4.706 1.827 2.179 1.00 41.43 H new ATOM 963 N TYR A 60 -1.734 2.992 3.421 1.00 24.31 N ATOM 964 CA TYR A 60 -0.418 2.858 2.806 1.00 54.52 C ATOM 965 C TYR A 60 0.530 2.079 3.711 1.00 3.14 C ATOM 966 O TYR A 60 1.526 1.521 3.251 1.00 73.11 O ATOM 967 CB TYR A 60 0.168 4.238 2.502 1.00 55.35 C ATOM 968 CG TYR A 60 1.513 4.186 1.814 1.00 42.41 C ATOM 969 CD1 TYR A 60 1.685 3.472 0.634 1.00 3.34 C ATOM 970 CD2 TYR A 60 2.612 4.850 2.344 1.00 45.41 C ATOM 971 CE1 TYR A 60 2.913 3.421 0.003 1.00 50.41 C ATOM 972 CE2 TYR A 60 3.843 4.806 1.719 1.00 44.34 C ATOM 973 CZ TYR A 60 3.989 4.090 0.549 1.00 53.44 C ATOM 974 OH TYR A 60 5.214 4.043 -0.077 1.00 34.13 O ATOM 0 H TYR A 60 -1.931 3.919 3.798 1.00 24.31 H new ATOM 0 HA TYR A 60 -0.535 2.306 1.873 1.00 54.52 H new ATOM 0 HB2 TYR A 60 -0.531 4.790 1.874 1.00 55.35 H new ATOM 0 HB3 TYR A 60 0.267 4.795 3.434 1.00 55.35 H new ATOM 0 HD1 TYR A 60 0.845 2.948 0.203 1.00 3.34 H new ATOM 0 HD2 TYR A 60 2.502 5.410 3.261 1.00 45.41 H new ATOM 0 HE1 TYR A 60 3.030 2.860 -0.913 1.00 50.41 H new ATOM 0 HE2 TYR A 60 4.687 5.329 2.144 1.00 44.34 H new ATOM 0 HH TYR A 60 5.864 4.567 0.436 1.00 34.13 H new ATOM 984 N GLN A 61 0.213 2.046 5.002 1.00 52.14 N ATOM 985 CA GLN A 61 1.036 1.336 5.973 1.00 63.55 C ATOM 986 C GLN A 61 0.815 -0.170 5.876 1.00 70.33 C ATOM 987 O GLN A 61 1.494 -0.951 6.542 1.00 70.22 O ATOM 988 CB GLN A 61 0.723 1.819 7.390 1.00 70.04 C ATOM 989 CG GLN A 61 1.804 2.709 7.982 1.00 70.32 C ATOM 990 CD GLN A 61 1.316 3.504 9.176 1.00 14.04 C ATOM 991 OE1 GLN A 61 0.194 4.012 9.182 1.00 51.10 O ATOM 992 NE2 GLN A 61 2.157 3.616 10.197 1.00 2.24 N ATOM 0 H GLN A 61 -0.608 2.503 5.399 1.00 52.14 H new ATOM 0 HA GLN A 61 2.081 1.547 5.748 1.00 63.55 H new ATOM 0 HB2 GLN A 61 -0.220 2.366 7.379 1.00 70.04 H new ATOM 0 HB3 GLN A 61 0.582 0.953 8.037 1.00 70.04 H new ATOM 0 HG2 GLN A 61 2.652 2.093 8.282 1.00 70.32 H new ATOM 0 HG3 GLN A 61 2.164 3.396 7.216 1.00 70.32 H new ATOM 0 HE21 GLN A 61 3.077 3.179 10.150 1.00 2.24 H new ATOM 0 HE22 GLN A 61 1.883 4.139 11.029 1.00 2.24 H new ATOM 1001 N MET A 62 -0.140 -0.571 5.042 1.00 3.33 N ATOM 1002 CA MET A 62 -0.450 -1.984 4.858 1.00 4.31 C ATOM 1003 C MET A 62 0.497 -2.620 3.845 1.00 33.43 C ATOM 1004 O MET A 62 1.329 -3.456 4.199 1.00 51.30 O ATOM 1005 CB MET A 62 -1.898 -2.154 4.397 1.00 34.22 C ATOM 1006 CG MET A 62 -2.885 -1.287 5.161 1.00 13.43 C ATOM 1007 SD MET A 62 -2.869 -1.613 6.935 1.00 40.14 S ATOM 1008 CE MET A 62 -4.386 -2.547 7.121 1.00 62.10 C ATOM 0 H MET A 62 -0.712 0.063 4.483 1.00 3.33 H new ATOM 0 HA MET A 62 -0.320 -2.487 5.816 1.00 4.31 H new ATOM 0 HB2 MET A 62 -1.963 -1.915 3.335 1.00 34.22 H new ATOM 0 HB3 MET A 62 -2.185 -3.200 4.507 1.00 34.22 H new ATOM 0 HG2 MET A 62 -2.651 -0.237 4.987 1.00 13.43 H new ATOM 0 HG3 MET A 62 -3.889 -1.458 4.773 1.00 13.43 H new ATOM 0 HE1 MET A 62 -4.518 -2.823 8.167 1.00 62.10 H new ATOM 0 HE2 MET A 62 -5.230 -1.938 6.797 1.00 62.10 H new ATOM 0 HE3 MET A 62 -4.335 -3.449 6.512 1.00 62.10 H new ATOM 1018 N SER A 63 0.363 -2.221 2.585 1.00 44.53 N ATOM 1019 CA SER A 63 1.204 -2.755 1.520 1.00 21.41 C ATOM 1020 C SER A 63 1.065 -4.272 1.428 1.00 2.02 C ATOM 1021 O SER A 63 1.967 -4.961 0.952 1.00 33.11 O ATOM 1022 CB SER A 63 2.668 -2.380 1.760 1.00 53.44 C ATOM 1023 OG SER A 63 2.788 -1.025 2.157 1.00 12.30 O ATOM 0 H SER A 63 -0.320 -1.529 2.276 1.00 44.53 H new ATOM 0 HA SER A 63 0.874 -2.319 0.577 1.00 21.41 H new ATOM 0 HB2 SER A 63 3.091 -3.026 2.529 1.00 53.44 H new ATOM 0 HB3 SER A 63 3.244 -2.548 0.850 1.00 53.44 H new ATOM 0 HG SER A 63 3.732 -0.810 2.306 1.00 12.30 H new ATOM 1029 N ALA A 64 -0.071 -4.785 1.888 1.00 15.41 N ATOM 1030 CA ALA A 64 -0.331 -6.219 1.857 1.00 43.44 C ATOM 1031 C ALA A 64 -1.717 -6.538 2.406 1.00 23.23 C ATOM 1032 O ALA A 64 -1.888 -7.486 3.172 1.00 52.21 O ATOM 1033 CB ALA A 64 0.736 -6.965 2.643 1.00 24.24 C ATOM 0 H ALA A 64 -0.827 -4.228 2.287 1.00 15.41 H new ATOM 0 HA ALA A 64 -0.297 -6.547 0.818 1.00 43.44 H new ATOM 0 HB1 ALA A 64 0.530 -8.035 2.612 1.00 24.24 H new ATOM 0 HB2 ALA A 64 1.714 -6.771 2.203 1.00 24.24 H new ATOM 0 HB3 ALA A 64 0.730 -6.625 3.678 1.00 24.24 H new ATOM 1039 N GLY A 65 -2.704 -5.740 2.011 1.00 41.01 N ATOM 1040 CA GLY A 65 -4.062 -5.954 2.475 1.00 71.22 C ATOM 1041 C GLY A 65 -5.024 -6.242 1.339 1.00 31.13 C ATOM 1042 O GLY A 65 -5.188 -5.425 0.434 1.00 73.01 O ATOM 0 H GLY A 65 -2.587 -4.949 1.378 1.00 41.01 H new ATOM 0 HA2 GLY A 65 -4.075 -6.787 3.178 1.00 71.22 H new ATOM 0 HA3 GLY A 65 -4.400 -5.072 3.019 1.00 71.22 H new ATOM 1046 N ALA A 66 -5.660 -7.408 1.386 1.00 14.11 N ATOM 1047 CA ALA A 66 -6.611 -7.801 0.354 1.00 70.34 C ATOM 1048 C ALA A 66 -7.793 -6.840 0.301 1.00 54.22 C ATOM 1049 O ALA A 66 -8.347 -6.462 1.334 1.00 73.20 O ATOM 1050 CB ALA A 66 -7.095 -9.223 0.596 1.00 31.31 C ATOM 0 H ALA A 66 -5.534 -8.097 2.128 1.00 14.11 H new ATOM 0 HA ALA A 66 -6.101 -7.761 -0.609 1.00 70.34 H new ATOM 0 HB1 ALA A 66 -7.805 -9.503 -0.182 1.00 31.31 H new ATOM 0 HB2 ALA A 66 -6.245 -9.905 0.575 1.00 31.31 H new ATOM 0 HB3 ALA A 66 -7.582 -9.281 1.569 1.00 31.31 H new ATOM 1056 N THR A 67 -8.176 -6.445 -0.910 1.00 30.32 N ATOM 1057 CA THR A 67 -9.291 -5.526 -1.097 1.00 73.11 C ATOM 1058 C THR A 67 -10.352 -6.128 -2.011 1.00 74.12 C ATOM 1059 O THR A 67 -10.032 -6.778 -3.007 1.00 13.40 O ATOM 1060 CB THR A 67 -8.820 -4.185 -1.690 1.00 53.30 C ATOM 1061 OG1 THR A 67 -7.420 -4.244 -1.985 1.00 74.10 O ATOM 1062 CG2 THR A 67 -9.092 -3.041 -0.724 1.00 72.14 C ATOM 0 H THR A 67 -7.730 -6.748 -1.776 1.00 30.32 H new ATOM 0 HA THR A 67 -9.722 -5.348 -0.112 1.00 73.11 H new ATOM 0 HB THR A 67 -9.377 -4.004 -2.609 1.00 53.30 H new ATOM 0 HG1 THR A 67 -7.235 -5.033 -2.536 1.00 74.10 H new ATOM 0 HG21 THR A 67 -8.751 -2.104 -1.164 1.00 72.14 H new ATOM 0 HG22 THR A 67 -10.162 -2.980 -0.524 1.00 72.14 H new ATOM 0 HG23 THR A 67 -8.558 -3.218 0.210 1.00 72.14 H new ATOM 1070 N PHE A 68 -11.617 -5.908 -1.667 1.00 40.13 N ATOM 1071 CA PHE A 68 -12.726 -6.429 -2.458 1.00 31.44 C ATOM 1072 C PHE A 68 -13.742 -5.332 -2.760 1.00 11.24 C ATOM 1073 O PHE A 68 -14.404 -4.817 -1.857 1.00 61.44 O ATOM 1074 CB PHE A 68 -13.409 -7.583 -1.719 1.00 4.51 C ATOM 1075 CG PHE A 68 -14.723 -7.987 -2.323 1.00 11.22 C ATOM 1076 CD1 PHE A 68 -14.773 -8.571 -3.578 1.00 33.30 C ATOM 1077 CD2 PHE A 68 -15.909 -7.782 -1.635 1.00 45.34 C ATOM 1078 CE1 PHE A 68 -15.981 -8.945 -4.136 1.00 53.25 C ATOM 1079 CE2 PHE A 68 -17.119 -8.153 -2.189 1.00 33.54 C ATOM 1080 CZ PHE A 68 -17.156 -8.735 -3.441 1.00 42.41 C ATOM 0 H PHE A 68 -11.899 -5.373 -0.846 1.00 40.13 H new ATOM 0 HA PHE A 68 -12.325 -6.797 -3.402 1.00 31.44 H new ATOM 0 HB2 PHE A 68 -12.741 -8.445 -1.711 1.00 4.51 H new ATOM 0 HB3 PHE A 68 -13.569 -7.295 -0.680 1.00 4.51 H new ATOM 0 HD1 PHE A 68 -13.858 -8.736 -4.127 1.00 33.30 H new ATOM 0 HD2 PHE A 68 -15.887 -7.327 -0.656 1.00 45.34 H new ATOM 0 HE1 PHE A 68 -16.006 -9.401 -5.115 1.00 53.25 H new ATOM 0 HE2 PHE A 68 -18.036 -7.988 -1.643 1.00 33.54 H new ATOM 0 HZ PHE A 68 -18.101 -9.025 -3.875 1.00 42.41 H new ATOM 1090 N HIS A 69 -13.860 -4.977 -4.035 1.00 63.33 N ATOM 1091 CA HIS A 69 -14.795 -3.941 -4.458 1.00 2.54 C ATOM 1092 C HIS A 69 -16.151 -4.544 -4.812 1.00 43.43 C ATOM 1093 O HIS A 69 -16.228 -5.647 -5.351 1.00 63.24 O ATOM 1094 CB HIS A 69 -14.234 -3.176 -5.657 1.00 70.22 C ATOM 1095 CG HIS A 69 -13.076 -2.290 -5.315 1.00 32.02 C ATOM 1096 ND1 HIS A 69 -12.055 -2.678 -4.473 1.00 42.35 N ATOM 1097 CD2 HIS A 69 -12.780 -1.029 -5.707 1.00 15.32 C ATOM 1098 CE1 HIS A 69 -11.182 -1.693 -4.361 1.00 42.43 C ATOM 1099 NE2 HIS A 69 -11.599 -0.680 -5.100 1.00 63.34 N ATOM 0 H HIS A 69 -13.319 -5.392 -4.794 1.00 63.33 H new ATOM 0 HA HIS A 69 -14.931 -3.249 -3.627 1.00 2.54 H new ATOM 0 HB2 HIS A 69 -13.922 -3.890 -6.419 1.00 70.22 H new ATOM 0 HB3 HIS A 69 -15.028 -2.570 -6.094 1.00 70.22 H new ATOM 0 HD2 HIS A 69 -13.364 -0.412 -6.373 1.00 15.32 H new ATOM 0 HE1 HIS A 69 -10.281 -1.712 -3.766 1.00 42.43 H new ATOM 0 HE2 HIS A 69 -11.121 0.215 -5.203 1.00 63.34 H new ATOM 1107 N MET A 70 -17.217 -3.812 -4.505 1.00 61.11 N ATOM 1108 CA MET A 70 -18.570 -4.275 -4.792 1.00 65.41 C ATOM 1109 C MET A 70 -19.359 -3.212 -5.549 1.00 32.21 C ATOM 1110 O MET A 70 -19.380 -2.045 -5.159 1.00 3.24 O ATOM 1111 CB MET A 70 -19.294 -4.638 -3.494 1.00 43.31 C ATOM 1112 CG MET A 70 -20.726 -5.100 -3.706 1.00 52.11 C ATOM 1113 SD MET A 70 -21.052 -6.713 -2.969 1.00 63.13 S ATOM 1114 CE MET A 70 -21.640 -6.232 -1.347 1.00 65.12 C ATOM 0 H MET A 70 -17.170 -2.896 -4.058 1.00 61.11 H new ATOM 0 HA MET A 70 -18.498 -5.163 -5.419 1.00 65.41 H new ATOM 0 HB2 MET A 70 -18.738 -5.426 -2.986 1.00 43.31 H new ATOM 0 HB3 MET A 70 -19.295 -3.771 -2.833 1.00 43.31 H new ATOM 0 HG2 MET A 70 -21.408 -4.365 -3.278 1.00 52.11 H new ATOM 0 HG3 MET A 70 -20.935 -5.144 -4.775 1.00 52.11 H new ATOM 0 HE1 MET A 70 -21.884 -7.124 -0.769 1.00 65.12 H new ATOM 0 HE2 MET A 70 -20.864 -5.666 -0.832 1.00 65.12 H new ATOM 0 HE3 MET A 70 -22.531 -5.613 -1.452 1.00 65.12 H new ATOM 1124 N VAL A 71 -20.008 -3.623 -6.634 1.00 31.43 N ATOM 1125 CA VAL A 71 -20.800 -2.706 -7.445 1.00 21.24 C ATOM 1126 C VAL A 71 -22.232 -3.206 -7.600 1.00 63.11 C ATOM 1127 O VAL A 71 -22.482 -4.209 -8.269 1.00 45.12 O ATOM 1128 CB VAL A 71 -20.180 -2.514 -8.842 1.00 32.24 C ATOM 1129 CG1 VAL A 71 -19.917 -3.861 -9.499 1.00 11.52 C ATOM 1130 CG2 VAL A 71 -21.085 -1.655 -9.712 1.00 2.34 C ATOM 0 H VAL A 71 -20.001 -4.585 -6.972 1.00 31.43 H new ATOM 0 HA VAL A 71 -20.807 -1.748 -6.924 1.00 21.24 H new ATOM 0 HB VAL A 71 -19.226 -1.999 -8.730 1.00 32.24 H new ATOM 0 HG11 VAL A 71 -19.479 -3.706 -10.485 1.00 11.52 H new ATOM 0 HG12 VAL A 71 -19.228 -4.438 -8.883 1.00 11.52 H new ATOM 0 HG13 VAL A 71 -20.856 -4.406 -9.601 1.00 11.52 H new ATOM 0 HG21 VAL A 71 -20.632 -1.529 -10.695 1.00 2.34 H new ATOM 0 HG22 VAL A 71 -22.055 -2.141 -9.819 1.00 2.34 H new ATOM 0 HG23 VAL A 71 -21.218 -0.679 -9.246 1.00 2.34 H new ATOM 1140 N VAL A 72 -23.170 -2.500 -6.978 1.00 12.13 N ATOM 1141 CA VAL A 72 -24.579 -2.871 -7.048 1.00 4.41 C ATOM 1142 C VAL A 72 -25.276 -2.162 -8.203 1.00 54.03 C ATOM 1143 O VAL A 72 -25.573 -0.970 -8.126 1.00 21.23 O ATOM 1144 CB VAL A 72 -25.313 -2.536 -5.736 1.00 51.11 C ATOM 1145 CG1 VAL A 72 -26.513 -3.452 -5.547 1.00 41.41 C ATOM 1146 CG2 VAL A 72 -24.363 -2.638 -4.553 1.00 4.22 C ATOM 0 H VAL A 72 -22.980 -1.668 -6.420 1.00 12.13 H new ATOM 0 HA VAL A 72 -24.616 -3.948 -7.211 1.00 4.41 H new ATOM 0 HB VAL A 72 -25.675 -1.509 -5.794 1.00 51.11 H new ATOM 0 HG11 VAL A 72 -27.019 -3.201 -4.615 1.00 41.41 H new ATOM 0 HG12 VAL A 72 -27.203 -3.324 -6.381 1.00 41.41 H new ATOM 0 HG13 VAL A 72 -26.177 -4.488 -5.510 1.00 41.41 H new ATOM 0 HG21 VAL A 72 -24.899 -2.398 -3.635 1.00 4.22 H new ATOM 0 HG22 VAL A 72 -23.969 -3.652 -4.489 1.00 4.22 H new ATOM 0 HG23 VAL A 72 -23.539 -1.937 -4.686 1.00 4.22 H new ATOM 1156 N ALA A 73 -25.536 -2.904 -9.275 1.00 14.12 N ATOM 1157 CA ALA A 73 -26.202 -2.347 -10.446 1.00 61.52 C ATOM 1158 C ALA A 73 -27.440 -3.159 -10.811 1.00 70.35 C ATOM 1159 O ALA A 73 -27.338 -4.228 -11.415 1.00 73.30 O ATOM 1160 CB ALA A 73 -25.239 -2.291 -11.623 1.00 53.01 C ATOM 0 H ALA A 73 -25.296 -3.892 -9.356 1.00 14.12 H new ATOM 0 HA ALA A 73 -26.523 -1.334 -10.204 1.00 61.52 H new ATOM 0 HB1 ALA A 73 -25.749 -1.873 -12.491 1.00 53.01 H new ATOM 0 HB2 ALA A 73 -24.386 -1.663 -11.366 1.00 53.01 H new ATOM 0 HB3 ALA A 73 -24.891 -3.297 -11.856 1.00 53.01 H new ATOM 1166 N LEU A 74 -28.608 -2.646 -10.442 1.00 33.32 N ATOM 1167 CA LEU A 74 -29.867 -3.324 -10.730 1.00 73.43 C ATOM 1168 C LEU A 74 -30.953 -2.321 -11.104 1.00 52.41 C ATOM 1169 O LEU A 74 -32.102 -2.448 -10.681 1.00 75.44 O ATOM 1170 CB LEU A 74 -30.313 -4.149 -9.522 1.00 35.41 C ATOM 1171 CG LEU A 74 -30.706 -3.356 -8.275 1.00 45.41 C ATOM 1172 CD1 LEU A 74 -32.118 -3.711 -7.839 1.00 13.05 C ATOM 1173 CD2 LEU A 74 -29.717 -3.611 -7.147 1.00 64.42 C ATOM 0 H LEU A 74 -28.710 -1.762 -9.943 1.00 33.32 H new ATOM 0 HA LEU A 74 -29.706 -3.990 -11.578 1.00 73.43 H new ATOM 0 HB2 LEU A 74 -31.163 -4.763 -9.820 1.00 35.41 H new ATOM 0 HB3 LEU A 74 -29.506 -4.831 -9.255 1.00 35.41 H new ATOM 0 HG LEU A 74 -30.680 -2.294 -8.520 1.00 45.41 H new ATOM 0 HD11 LEU A 74 -32.380 -3.137 -6.950 1.00 13.05 H new ATOM 0 HD12 LEU A 74 -32.817 -3.476 -8.642 1.00 13.05 H new ATOM 0 HD13 LEU A 74 -32.172 -4.776 -7.612 1.00 13.05 H new ATOM 0 HD21 LEU A 74 -30.012 -3.039 -6.268 1.00 64.42 H new ATOM 0 HD22 LEU A 74 -29.710 -4.673 -6.903 1.00 64.42 H new ATOM 0 HD23 LEU A 74 -28.719 -3.304 -7.461 1.00 64.42 H new ATOM 1185 N ARG A 75 -30.582 -1.324 -11.900 1.00 45.35 N ATOM 1186 CA ARG A 75 -31.524 -0.299 -12.332 1.00 51.32 C ATOM 1187 C ARG A 75 -32.387 -0.804 -13.485 1.00 23.21 C ATOM 1188 O ARG A 75 -33.609 -0.890 -13.367 1.00 63.53 O ATOM 1189 CB ARG A 75 -30.776 0.966 -12.758 1.00 23.13 C ATOM 1190 CG ARG A 75 -31.049 2.165 -11.865 1.00 32.04 C ATOM 1191 CD ARG A 75 -30.415 1.994 -10.493 1.00 12.20 C ATOM 1192 NE ARG A 75 -31.288 2.470 -9.423 1.00 53.14 N ATOM 1193 CZ ARG A 75 -31.109 2.173 -8.141 1.00 44.21 C ATOM 1194 NH1 ARG A 75 -30.093 1.406 -7.771 1.00 4.10 N ATOM 1195 NH2 ARG A 75 -31.946 2.645 -7.226 1.00 70.51 N ATOM 0 H ARG A 75 -29.635 -1.204 -12.259 1.00 45.35 H new ATOM 0 HA ARG A 75 -32.174 -0.062 -11.490 1.00 51.32 H new ATOM 0 HB2 ARG A 75 -29.705 0.761 -12.760 1.00 23.13 H new ATOM 0 HB3 ARG A 75 -31.055 1.215 -13.782 1.00 23.13 H new ATOM 0 HG2 ARG A 75 -30.660 3.067 -12.337 1.00 32.04 H new ATOM 0 HG3 ARG A 75 -32.125 2.301 -11.755 1.00 32.04 H new ATOM 0 HD2 ARG A 75 -30.182 0.942 -10.330 1.00 12.20 H new ATOM 0 HD3 ARG A 75 -29.471 2.538 -10.460 1.00 12.20 H new ATOM 0 HE ARG A 75 -32.079 3.063 -9.674 1.00 53.14 H new ATOM 0 HH11 ARG A 75 -29.447 1.043 -8.472 1.00 4.10 H new ATOM 0 HH12 ARG A 75 -29.958 1.179 -6.786 1.00 4.10 H new ATOM 0 HH21 ARG A 75 -32.728 3.237 -7.507 1.00 70.51 H new ATOM 0 HH22 ARG A 75 -31.807 2.416 -6.242 1.00 70.51 H new ATOM 1209 N ALA A 76 -31.742 -1.136 -14.598 1.00 62.34 N ATOM 1210 CA ALA A 76 -32.449 -1.634 -15.771 1.00 73.44 C ATOM 1211 C ALA A 76 -33.461 -0.612 -16.277 1.00 52.14 C ATOM 1212 O ALA A 76 -33.654 0.439 -15.668 1.00 34.15 O ATOM 1213 CB ALA A 76 -33.142 -2.951 -15.451 1.00 4.22 C ATOM 0 H ALA A 76 -30.731 -1.069 -14.712 1.00 62.34 H new ATOM 0 HA ALA A 76 -31.717 -1.804 -16.560 1.00 73.44 H new ATOM 0 HB1 ALA A 76 -33.666 -3.311 -16.336 1.00 4.22 H new ATOM 0 HB2 ALA A 76 -32.400 -3.688 -15.144 1.00 4.22 H new ATOM 0 HB3 ALA A 76 -33.857 -2.799 -14.643 1.00 4.22 H new ATOM 1219 N GLY A 77 -34.105 -0.927 -17.398 1.00 4.14 N ATOM 1220 CA GLY A 77 -35.088 -0.024 -17.967 1.00 32.41 C ATOM 1221 C GLY A 77 -34.510 0.845 -19.066 1.00 30.21 C ATOM 1222 O GLY A 77 -34.381 2.059 -18.903 1.00 62.21 O ATOM 0 H GLY A 77 -33.963 -1.791 -17.921 1.00 4.14 H new ATOM 0 HA2 GLY A 77 -35.921 -0.603 -18.366 1.00 32.41 H new ATOM 0 HA3 GLY A 77 -35.491 0.612 -17.179 1.00 32.41 H new ATOM 1226 N CYS A 78 -34.160 0.224 -20.187 1.00 21.34 N ATOM 1227 CA CYS A 78 -33.589 0.949 -21.317 1.00 35.35 C ATOM 1228 C CYS A 78 -34.484 0.830 -22.546 1.00 51.21 C ATOM 1229 O CYS A 78 -35.556 1.432 -22.606 1.00 43.13 O ATOM 1230 CB CYS A 78 -32.191 0.419 -21.636 1.00 22.25 C ATOM 1231 SG CYS A 78 -30.860 1.594 -21.293 1.00 52.34 S ATOM 0 H CYS A 78 -34.262 -0.780 -20.338 1.00 21.34 H new ATOM 0 HA CYS A 78 -33.516 2.001 -21.043 1.00 35.35 H new ATOM 0 HB2 CYS A 78 -32.018 -0.489 -21.058 1.00 22.25 H new ATOM 0 HB3 CYS A 78 -32.152 0.139 -22.689 1.00 22.25 H new ATOM 0 HG CYS A 78 -29.716 1.054 -21.593 1.00 52.34 H new TER 1237 CYS A 78