USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 494 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 CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot 110:sc= -1.48 USER MOD Single : A 1 MET N :NH3+ -175:sc= 0 (180deg=-0.0234) USER MOD Single : A 6 SER OG : rot 25:sc= 1.13 USER MOD Single : A 7 THR OG1 : rot -97:sc= 0.136 USER MOD Single : A 11 MET CE :methyl -135:sc= -1.63 (180deg=-5.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -4.5! C(o=-4.5!,f=-9.6!) USER MOD Single : A 32 ASN : amide:sc= -0.536 K(o=-0.54,f=-1.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0226 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -116:sc= -0.107 (180deg=-0.704) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 LYS NZ :NH3+ -156:sc=-0.00158 (180deg=-0.208) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA MET A 1 2.093 -0.001 -1.242 1.00 52.33 C ATOM 3 C MET A 1 3.152 -1.098 -1.229 1.00 21.24 C ATOM 4 O MET A 1 3.306 -1.837 -2.201 1.00 65.02 O ATOM 5 CB MET A 1 2.755 1.361 -1.459 1.00 43.14 C ATOM 6 CG MET A 1 2.162 2.148 -2.616 1.00 54.24 C ATOM 7 SD MET A 1 2.692 3.871 -2.629 1.00 3.40 S ATOM 8 CE MET A 1 3.967 3.824 -3.886 1.00 63.21 C ATOM 0 H1 MET A 1 0.560 0.698 -0.066 1.00 0.00 H new ATOM 0 H2 MET A 1 0.926 -0.945 0.160 1.00 0.00 H new ATOM 0 H3 MET A 1 1.955 0.248 0.792 1.00 0.00 H new ATOM 0 HA MET A 1 1.403 -0.197 -2.063 1.00 52.33 H new ATOM 0 HB2 MET A 1 2.664 1.949 -0.546 1.00 43.14 H new ATOM 0 HB3 MET A 1 3.820 1.214 -1.639 1.00 43.14 H new ATOM 0 HG2 MET A 1 2.449 1.677 -3.556 1.00 54.24 H new ATOM 0 HG3 MET A 1 1.074 2.107 -2.558 1.00 54.24 H new ATOM 0 HE1 MET A 1 4.393 4.820 -4.010 1.00 63.21 H new ATOM 0 HE2 MET A 1 4.751 3.129 -3.584 1.00 63.21 H new ATOM 0 HE3 MET A 1 3.535 3.494 -4.831 1.00 63.21 H new ATOM 18 N ASP A 2 3.879 -1.199 -0.121 1.00 41.43 N ATOM 19 CA ASP A 2 4.924 -2.207 0.019 1.00 55.41 C ATOM 20 C ASP A 2 6.030 -1.989 -1.009 1.00 31.33 C ATOM 21 O ASP A 2 5.977 -1.049 -1.802 1.00 63.12 O ATOM 22 CB ASP A 2 4.333 -3.609 -0.138 1.00 1.21 C ATOM 23 CG ASP A 2 3.086 -3.809 0.701 1.00 62.01 C ATOM 24 OD1 ASP A 2 2.029 -4.140 0.124 1.00 63.44 O ATOM 25 OD2 ASP A 2 3.167 -3.635 1.935 1.00 64.24 O ATOM 0 H ASP A 2 3.764 -0.595 0.693 1.00 41.43 H new ATOM 0 HA ASP A 2 5.356 -2.113 1.015 1.00 55.41 H new ATOM 0 HB2 ASP A 2 4.094 -3.784 -1.187 1.00 1.21 H new ATOM 0 HB3 ASP A 2 5.081 -4.349 0.146 1.00 1.21 H new ATOM 30 N ILE A 3 7.030 -2.863 -0.987 1.00 63.42 N ATOM 31 CA ILE A 3 8.149 -2.767 -1.917 1.00 12.42 C ATOM 32 C ILE A 3 7.783 -3.345 -3.279 1.00 73.14 C ATOM 33 O ILE A 3 6.801 -4.077 -3.411 1.00 44.23 O ATOM 34 CB ILE A 3 9.393 -3.498 -1.379 1.00 10.33 C ATOM 35 CG1 ILE A 3 9.495 -3.328 0.138 1.00 12.14 C ATOM 36 CG2 ILE A 3 10.649 -2.978 -2.061 1.00 3.50 C ATOM 37 CD1 ILE A 3 8.994 -4.525 0.915 1.00 31.15 C ATOM 0 H ILE A 3 7.089 -3.646 -0.336 1.00 63.42 H new ATOM 0 HA ILE A 3 8.379 -1.707 -2.025 1.00 12.42 H new ATOM 0 HB ILE A 3 9.296 -4.561 -1.601 1.00 10.33 H new ATOM 0 HG12 ILE A 3 10.535 -3.141 0.405 1.00 12.14 H new ATOM 0 HG13 ILE A 3 8.926 -2.447 0.436 1.00 12.14 H new ATOM 0 HG21 ILE A 3 11.520 -3.504 -1.670 1.00 3.50 H new ATOM 0 HG22 ILE A 3 10.576 -3.146 -3.135 1.00 3.50 H new ATOM 0 HG23 ILE A 3 10.753 -1.910 -1.867 1.00 3.50 H new ATOM 0 HD11 ILE A 3 9.096 -4.334 1.983 1.00 31.15 H new ATOM 0 HD12 ILE A 3 7.945 -4.700 0.677 1.00 31.15 H new ATOM 0 HD13 ILE A 3 9.579 -5.404 0.646 1.00 31.15 H new ATOM 49 N ASP A 4 8.579 -3.014 -4.290 1.00 12.42 N ATOM 50 CA ASP A 4 8.341 -3.502 -5.643 1.00 32.40 C ATOM 51 C ASP A 4 9.652 -3.637 -6.411 1.00 1.23 C ATOM 52 O ASP A 4 10.426 -2.684 -6.510 1.00 30.31 O ATOM 53 CB ASP A 4 7.393 -2.562 -6.389 1.00 10.34 C ATOM 54 CG ASP A 4 6.058 -2.409 -5.687 1.00 32.33 C ATOM 55 OD1 ASP A 4 5.292 -3.395 -5.646 1.00 64.54 O ATOM 56 OD2 ASP A 4 5.779 -1.304 -5.177 1.00 72.20 O ATOM 0 H ASP A 4 9.395 -2.409 -4.198 1.00 12.42 H new ATOM 0 HA ASP A 4 7.880 -4.487 -5.571 1.00 32.40 H new ATOM 0 HB2 ASP A 4 7.862 -1.583 -6.490 1.00 10.34 H new ATOM 0 HB3 ASP A 4 7.229 -2.942 -7.397 1.00 10.34 H new ATOM 61 N PHE A 5 9.896 -4.826 -6.952 1.00 1.15 N ATOM 62 CA PHE A 5 11.115 -5.086 -7.709 1.00 11.12 C ATOM 63 C PHE A 5 11.228 -4.138 -8.899 1.00 5.31 C ATOM 64 O PHE A 5 12.312 -3.643 -9.211 1.00 74.10 O ATOM 65 CB PHE A 5 11.139 -6.537 -8.194 1.00 43.21 C ATOM 66 CG PHE A 5 12.316 -6.856 -9.071 1.00 4.22 C ATOM 67 CD1 PHE A 5 13.556 -7.129 -8.516 1.00 44.02 C ATOM 68 CD2 PHE A 5 12.183 -6.882 -10.450 1.00 20.12 C ATOM 69 CE1 PHE A 5 14.642 -7.423 -9.320 1.00 74.31 C ATOM 70 CE2 PHE A 5 13.264 -7.176 -11.259 1.00 24.24 C ATOM 71 CZ PHE A 5 14.495 -7.446 -10.693 1.00 44.12 C ATOM 0 H PHE A 5 9.266 -5.625 -6.880 1.00 1.15 H new ATOM 0 HA PHE A 5 11.966 -4.916 -7.050 1.00 11.12 H new ATOM 0 HB2 PHE A 5 11.150 -7.201 -7.329 1.00 43.21 H new ATOM 0 HB3 PHE A 5 10.220 -6.744 -8.743 1.00 43.21 H new ATOM 0 HD1 PHE A 5 13.676 -7.112 -7.443 1.00 44.02 H new ATOM 0 HD2 PHE A 5 11.223 -6.670 -10.898 1.00 20.12 H new ATOM 0 HE1 PHE A 5 15.603 -7.634 -8.875 1.00 74.31 H new ATOM 0 HE2 PHE A 5 13.147 -7.195 -12.332 1.00 24.24 H new ATOM 0 HZ PHE A 5 15.341 -7.675 -11.324 1.00 44.12 H new ATOM 81 N SER A 6 10.102 -3.890 -9.560 1.00 2.42 N ATOM 82 CA SER A 6 10.075 -3.005 -10.718 1.00 51.53 C ATOM 83 C SER A 6 9.698 -1.584 -10.308 1.00 61.22 C ATOM 84 O SER A 6 8.544 -1.305 -9.981 1.00 42.50 O ATOM 85 CB SER A 6 9.085 -3.526 -11.762 1.00 12.13 C ATOM 86 OG SER A 6 7.751 -3.429 -11.293 1.00 2.45 O ATOM 0 H SER A 6 9.197 -4.290 -9.313 1.00 2.42 H new ATOM 0 HA SER A 6 11.074 -2.986 -11.153 1.00 51.53 H new ATOM 0 HB2 SER A 6 9.192 -2.956 -12.685 1.00 12.13 H new ATOM 0 HB3 SER A 6 9.316 -4.564 -12.000 1.00 12.13 H new ATOM 0 HG SER A 6 7.693 -2.723 -10.616 1.00 2.45 H new ATOM 92 N THR A 7 10.681 -0.689 -10.328 1.00 14.21 N ATOM 93 CA THR A 7 10.454 0.702 -9.957 1.00 44.54 C ATOM 94 C THR A 7 11.420 1.630 -10.686 1.00 61.45 C ATOM 95 O THR A 7 11.623 2.775 -10.282 1.00 34.25 O ATOM 96 CB THR A 7 10.608 0.912 -8.439 1.00 74.50 C ATOM 97 OG1 THR A 7 11.501 -0.068 -7.897 1.00 42.54 O ATOM 98 CG2 THR A 7 9.259 0.816 -7.741 1.00 3.21 C ATOM 0 H THR A 7 11.641 -0.903 -10.597 1.00 14.21 H new ATOM 0 HA THR A 7 9.432 0.943 -10.248 1.00 44.54 H new ATOM 0 HB THR A 7 11.017 1.908 -8.271 1.00 74.50 H new ATOM 0 HG1 THR A 7 10.983 -0.811 -7.523 1.00 42.54 H new ATOM 0 HG21 THR A 7 9.392 0.967 -6.670 1.00 3.21 H new ATOM 0 HG22 THR A 7 8.590 1.581 -8.135 1.00 3.21 H new ATOM 0 HG23 THR A 7 8.827 -0.169 -7.917 1.00 3.21 H new ATOM 106 N CYS A 8 12.014 1.129 -11.764 1.00 71.45 N ATOM 107 CA CYS A 8 12.959 1.912 -12.551 1.00 72.13 C ATOM 108 C CYS A 8 12.705 1.730 -14.045 1.00 23.30 C ATOM 109 O CYS A 8 12.125 0.731 -14.469 1.00 60.12 O ATOM 110 CB CYS A 8 14.395 1.507 -12.213 1.00 71.35 C ATOM 111 SG CYS A 8 15.619 2.834 -12.457 1.00 32.11 S ATOM 0 H CYS A 8 11.857 0.183 -12.113 1.00 71.45 H new ATOM 0 HA CYS A 8 12.817 2.964 -12.302 1.00 72.13 H new ATOM 0 HB2 CYS A 8 14.434 1.178 -11.174 1.00 71.35 H new ATOM 0 HB3 CYS A 8 14.674 0.652 -12.829 1.00 71.35 H new ATOM 116 N ALA A 9 13.145 2.702 -14.837 1.00 12.30 N ATOM 117 CA ALA A 9 12.968 2.649 -16.283 1.00 30.32 C ATOM 118 C ALA A 9 13.858 1.578 -16.905 1.00 75.14 C ATOM 119 O ALA A 9 13.676 1.204 -18.064 1.00 61.50 O ATOM 120 CB ALA A 9 13.262 4.007 -16.901 1.00 44.33 C ATOM 0 H ALA A 9 13.627 3.536 -14.502 1.00 12.30 H new ATOM 0 HA ALA A 9 11.930 2.387 -16.488 1.00 30.32 H new ATOM 0 HB1 ALA A 9 13.126 3.952 -17.981 1.00 44.33 H new ATOM 0 HB2 ALA A 9 12.581 4.750 -16.487 1.00 44.33 H new ATOM 0 HB3 ALA A 9 14.290 4.293 -16.679 1.00 44.33 H new ATOM 126 N ARG A 10 14.819 1.090 -16.129 1.00 64.51 N ATOM 127 CA ARG A 10 15.738 0.063 -16.606 1.00 4.03 C ATOM 128 C ARG A 10 15.228 -1.331 -16.251 1.00 3.42 C ATOM 129 O ARG A 10 16.008 -2.275 -16.130 1.00 33.22 O ATOM 130 CB ARG A 10 17.130 0.276 -16.007 1.00 11.32 C ATOM 131 CG ARG A 10 17.617 1.713 -16.095 1.00 44.24 C ATOM 132 CD ARG A 10 17.780 2.158 -17.540 1.00 52.24 C ATOM 133 NE ARG A 10 18.947 3.017 -17.721 1.00 1.23 N ATOM 134 CZ ARG A 10 20.199 2.577 -17.663 1.00 1.32 C ATOM 135 NH1 ARG A 10 20.445 1.295 -17.431 1.00 52.20 N ATOM 136 NH2 ARG A 10 21.209 3.421 -17.837 1.00 74.43 N ATOM 0 H ARG A 10 14.982 1.389 -15.167 1.00 64.51 H new ATOM 0 HA ARG A 10 15.800 0.143 -17.691 1.00 4.03 H new ATOM 0 HB2 ARG A 10 17.117 -0.031 -14.961 1.00 11.32 H new ATOM 0 HB3 ARG A 10 17.840 -0.372 -16.521 1.00 11.32 H new ATOM 0 HG2 ARG A 10 16.910 2.370 -15.588 1.00 44.24 H new ATOM 0 HG3 ARG A 10 18.570 1.808 -15.574 1.00 44.24 H new ATOM 0 HD2 ARG A 10 17.873 1.281 -18.181 1.00 52.24 H new ATOM 0 HD3 ARG A 10 16.884 2.692 -17.858 1.00 52.24 H new ATOM 0 HE ARG A 10 18.792 4.009 -17.902 1.00 1.23 H new ATOM 0 HH11 ARG A 10 19.672 0.644 -17.296 1.00 52.20 H new ATOM 0 HH12 ARG A 10 21.407 0.960 -17.387 1.00 52.20 H new ATOM 0 HH21 ARG A 10 21.024 4.408 -18.015 1.00 74.43 H new ATOM 0 HH22 ARG A 10 22.170 3.082 -17.792 1.00 74.43 H new ATOM 150 N MET A 11 13.915 -1.450 -16.085 1.00 1.00 N ATOM 151 CA MET A 11 13.301 -2.728 -15.745 1.00 23.34 C ATOM 152 C MET A 11 13.092 -3.580 -16.992 1.00 63.44 C ATOM 153 O MET A 11 13.773 -4.587 -17.189 1.00 31.30 O ATOM 154 CB MET A 11 11.964 -2.504 -15.036 1.00 50.44 C ATOM 155 CG MET A 11 11.960 -2.960 -13.587 1.00 31.35 C ATOM 156 SD MET A 11 11.927 -4.756 -13.424 1.00 13.31 S ATOM 157 CE MET A 11 10.392 -5.143 -14.261 1.00 74.25 C ATOM 0 H MET A 11 13.256 -0.677 -16.180 1.00 1.00 H new ATOM 0 HA MET A 11 13.976 -3.259 -15.073 1.00 23.34 H new ATOM 0 HB2 MET A 11 11.715 -1.444 -15.075 1.00 50.44 H new ATOM 0 HB3 MET A 11 11.182 -3.036 -15.578 1.00 50.44 H new ATOM 0 HG2 MET A 11 12.845 -2.570 -13.085 1.00 31.35 H new ATOM 0 HG3 MET A 11 11.093 -2.537 -13.079 1.00 31.35 H new ATOM 0 HE1 MET A 11 9.827 -5.864 -13.670 1.00 74.25 H new ATOM 0 HE2 MET A 11 9.804 -4.233 -14.382 1.00 74.25 H new ATOM 0 HE3 MET A 11 10.609 -5.567 -15.241 1.00 74.25 H new ATOM 167 N ASP A 12 12.148 -3.171 -17.832 1.00 13.43 N ATOM 168 CA ASP A 12 11.850 -3.896 -19.061 1.00 71.30 C ATOM 169 C ASP A 12 11.230 -2.970 -20.102 1.00 41.25 C ATOM 170 O ASP A 12 11.539 -3.059 -21.291 1.00 21.42 O ATOM 171 CB ASP A 12 10.905 -5.064 -18.773 1.00 24.31 C ATOM 172 CG ASP A 12 11.307 -6.328 -19.508 1.00 32.34 C ATOM 173 OD1 ASP A 12 11.930 -7.208 -18.878 1.00 23.53 O ATOM 174 OD2 ASP A 12 10.997 -6.438 -20.712 1.00 53.31 O ATOM 0 H ASP A 12 11.575 -2.340 -17.684 1.00 13.43 H new ATOM 0 HA ASP A 12 12.787 -4.286 -19.459 1.00 71.30 H new ATOM 0 HB2 ASP A 12 10.890 -5.260 -17.701 1.00 24.31 H new ATOM 0 HB3 ASP A 12 9.891 -4.787 -19.061 1.00 24.31 H new ATOM 179 N VAL A 13 10.353 -2.080 -19.649 1.00 32.35 N ATOM 180 CA VAL A 13 9.689 -1.137 -20.541 1.00 22.14 C ATOM 181 C VAL A 13 10.153 0.291 -20.274 1.00 70.42 C ATOM 182 O VAL A 13 9.462 1.086 -19.638 1.00 35.24 O ATOM 183 CB VAL A 13 8.158 -1.204 -20.390 1.00 32.32 C ATOM 184 CG1 VAL A 13 7.611 -2.460 -21.050 1.00 73.44 C ATOM 185 CG2 VAL A 13 7.765 -1.150 -18.921 1.00 54.33 C ATOM 0 H VAL A 13 10.086 -1.992 -18.669 1.00 32.35 H new ATOM 0 HA VAL A 13 9.959 -1.420 -21.558 1.00 22.14 H new ATOM 0 HB VAL A 13 7.723 -0.340 -20.891 1.00 32.32 H new ATOM 0 HG11 VAL A 13 6.528 -2.490 -20.933 1.00 73.44 H new ATOM 0 HG12 VAL A 13 7.861 -2.452 -22.111 1.00 73.44 H new ATOM 0 HG13 VAL A 13 8.051 -3.339 -20.580 1.00 73.44 H new ATOM 0 HG21 VAL A 13 6.680 -1.198 -18.833 1.00 54.33 H new ATOM 0 HG22 VAL A 13 8.210 -1.994 -18.394 1.00 54.33 H new ATOM 0 HG23 VAL A 13 8.123 -0.219 -18.482 1.00 54.33 H new ATOM 195 N PRO A 14 11.352 0.626 -20.773 1.00 22.22 N ATOM 196 CA PRO A 14 11.936 1.960 -20.602 1.00 75.23 C ATOM 197 C PRO A 14 11.195 3.023 -21.406 1.00 0.30 C ATOM 198 O PRO A 14 11.461 4.217 -21.265 1.00 55.54 O ATOM 199 CB PRO A 14 13.364 1.792 -21.126 1.00 70.12 C ATOM 200 CG PRO A 14 13.285 0.654 -22.084 1.00 72.31 C ATOM 201 CD PRO A 14 12.231 -0.272 -21.542 1.00 12.53 C ATOM 0 HA PRO A 14 11.885 2.298 -19.567 1.00 75.23 H new ATOM 0 HB2 PRO A 14 13.715 2.700 -21.618 1.00 70.12 H new ATOM 0 HB3 PRO A 14 14.061 1.579 -20.315 1.00 70.12 H new ATOM 0 HG2 PRO A 14 13.022 1.002 -23.083 1.00 72.31 H new ATOM 0 HG3 PRO A 14 14.246 0.146 -22.166 1.00 72.31 H new ATOM 0 HD2 PRO A 14 11.689 -0.777 -22.342 1.00 12.53 H new ATOM 0 HD3 PRO A 14 12.664 -1.048 -20.911 1.00 12.53 H new ATOM 209 N ILE A 15 10.266 2.582 -22.247 1.00 51.33 N ATOM 210 CA ILE A 15 9.486 3.497 -23.072 1.00 4.33 C ATOM 211 C ILE A 15 8.877 4.613 -22.229 1.00 60.24 C ATOM 212 O ILE A 15 8.690 5.734 -22.705 1.00 22.40 O ATOM 213 CB ILE A 15 8.360 2.760 -23.820 1.00 11.32 C ATOM 214 CG1 ILE A 15 7.467 2.009 -22.830 1.00 10.30 C ATOM 215 CG2 ILE A 15 8.945 1.802 -24.847 1.00 34.04 C ATOM 216 CD1 ILE A 15 6.295 1.311 -23.483 1.00 71.21 C ATOM 0 H ILE A 15 10.035 1.597 -22.375 1.00 51.33 H new ATOM 0 HA ILE A 15 10.172 3.929 -23.801 1.00 4.33 H new ATOM 0 HB ILE A 15 7.750 3.495 -24.345 1.00 11.32 H new ATOM 0 HG12 ILE A 15 8.068 1.272 -22.298 1.00 10.30 H new ATOM 0 HG13 ILE A 15 7.092 2.712 -22.086 1.00 10.30 H new ATOM 0 HG21 ILE A 15 8.137 1.289 -25.367 1.00 34.04 H new ATOM 0 HG22 ILE A 15 9.543 2.361 -25.567 1.00 34.04 H new ATOM 0 HG23 ILE A 15 9.575 1.069 -24.343 1.00 34.04 H new ATOM 0 HD11 ILE A 15 5.706 0.800 -22.722 1.00 71.21 H new ATOM 0 HD12 ILE A 15 5.671 2.046 -23.992 1.00 71.21 H new ATOM 0 HD13 ILE A 15 6.662 0.584 -24.207 1.00 71.21 H new ATOM 228 N LEU A 16 8.570 4.299 -20.975 1.00 44.54 N ATOM 229 CA LEU A 16 7.983 5.276 -20.064 1.00 45.04 C ATOM 230 C LEU A 16 8.859 5.464 -18.830 1.00 21.24 C ATOM 231 O LEU A 16 8.510 5.022 -17.735 1.00 2.25 O ATOM 232 CB LEU A 16 6.580 4.834 -19.646 1.00 62.41 C ATOM 233 CG LEU A 16 5.624 5.948 -19.221 1.00 11.24 C ATOM 234 CD1 LEU A 16 5.436 6.950 -20.349 1.00 51.12 C ATOM 235 CD2 LEU A 16 4.284 5.367 -18.792 1.00 43.12 C ATOM 0 H LEU A 16 8.718 3.376 -20.566 1.00 44.54 H new ATOM 0 HA LEU A 16 7.915 6.230 -20.587 1.00 45.04 H new ATOM 0 HB2 LEU A 16 6.129 4.293 -20.478 1.00 62.41 H new ATOM 0 HB3 LEU A 16 6.674 4.129 -18.820 1.00 62.41 H new ATOM 0 HG LEU A 16 6.061 6.469 -18.369 1.00 11.24 H new ATOM 0 HD11 LEU A 16 4.752 7.736 -20.028 1.00 51.12 H new ATOM 0 HD12 LEU A 16 6.399 7.391 -20.608 1.00 51.12 H new ATOM 0 HD13 LEU A 16 5.022 6.443 -21.221 1.00 51.12 H new ATOM 0 HD21 LEU A 16 3.616 6.175 -18.493 1.00 43.12 H new ATOM 0 HD22 LEU A 16 3.841 4.820 -19.624 1.00 43.12 H new ATOM 0 HD23 LEU A 16 4.434 4.690 -17.951 1.00 43.12 H new ATOM 247 N LYS A 17 9.998 6.124 -19.013 1.00 34.21 N ATOM 248 CA LYS A 17 10.923 6.374 -17.914 1.00 52.31 C ATOM 249 C LYS A 17 10.284 7.272 -16.859 1.00 43.12 C ATOM 250 O LYS A 17 10.478 7.073 -15.660 1.00 2.23 O ATOM 251 CB LYS A 17 12.207 7.020 -18.439 1.00 23.21 C ATOM 252 CG LYS A 17 12.917 6.191 -19.496 1.00 15.21 C ATOM 253 CD LYS A 17 14.414 6.132 -19.246 1.00 41.10 C ATOM 254 CE LYS A 17 15.101 5.170 -20.203 1.00 44.52 C ATOM 255 NZ LYS A 17 16.487 5.607 -20.528 1.00 44.44 N ATOM 0 H LYS A 17 10.303 6.496 -19.913 1.00 34.21 H new ATOM 0 HA LYS A 17 11.167 5.417 -17.452 1.00 52.31 H new ATOM 0 HB2 LYS A 17 11.967 7.998 -18.857 1.00 23.21 H new ATOM 0 HB3 LYS A 17 12.887 7.188 -17.604 1.00 23.21 H new ATOM 0 HG2 LYS A 17 12.508 5.181 -19.502 1.00 15.21 H new ATOM 0 HG3 LYS A 17 12.728 6.617 -20.481 1.00 15.21 H new ATOM 0 HD2 LYS A 17 14.842 7.128 -19.359 1.00 41.10 H new ATOM 0 HD3 LYS A 17 14.600 5.820 -18.218 1.00 41.10 H new ATOM 0 HE2 LYS A 17 15.128 4.175 -19.760 1.00 44.52 H new ATOM 0 HE3 LYS A 17 14.519 5.094 -21.122 1.00 44.52 H new ATOM 0 HZ1 LYS A 17 16.921 4.925 -21.183 1.00 44.44 H new ATOM 0 HZ2 LYS A 17 16.459 6.546 -20.974 1.00 44.44 H new ATOM 0 HZ3 LYS A 17 17.050 5.655 -19.655 1.00 44.44 H new ATOM 269 N LYS A 18 9.521 8.260 -17.313 1.00 52.23 N ATOM 270 CA LYS A 18 8.851 9.188 -16.409 1.00 71.53 C ATOM 271 C LYS A 18 7.968 8.438 -15.417 1.00 31.30 C ATOM 272 O LYS A 18 7.863 8.821 -14.252 1.00 62.13 O ATOM 273 CB LYS A 18 8.008 10.187 -17.204 1.00 51.41 C ATOM 274 CG LYS A 18 8.578 11.595 -17.209 1.00 42.13 C ATOM 275 CD LYS A 18 7.957 12.444 -18.306 1.00 4.22 C ATOM 276 CE LYS A 18 8.957 13.441 -18.872 1.00 60.02 C ATOM 277 NZ LYS A 18 8.311 14.737 -19.221 1.00 23.30 N ATOM 0 H LYS A 18 9.351 8.439 -18.303 1.00 52.23 H new ATOM 0 HA LYS A 18 9.615 9.729 -15.852 1.00 71.53 H new ATOM 0 HB2 LYS A 18 7.918 9.837 -18.232 1.00 51.41 H new ATOM 0 HB3 LYS A 18 7.001 10.213 -16.787 1.00 51.41 H new ATOM 0 HG2 LYS A 18 8.401 12.064 -16.241 1.00 42.13 H new ATOM 0 HG3 LYS A 18 9.658 11.551 -17.349 1.00 42.13 H new ATOM 0 HD2 LYS A 18 7.593 11.798 -19.105 1.00 4.22 H new ATOM 0 HD3 LYS A 18 7.094 12.978 -17.910 1.00 4.22 H new ATOM 0 HE2 LYS A 18 9.749 13.615 -18.143 1.00 60.02 H new ATOM 0 HE3 LYS A 18 9.428 13.019 -19.760 1.00 60.02 H new ATOM 0 HZ1 LYS A 18 9.025 15.389 -19.603 1.00 23.30 H new ATOM 0 HZ2 LYS A 18 7.572 14.576 -19.935 1.00 23.30 H new ATOM 0 HZ3 LYS A 18 7.884 15.153 -18.369 1.00 23.30 H new ATOM 291 N ALA A 19 7.336 7.367 -15.886 1.00 31.21 N ATOM 292 CA ALA A 19 6.465 6.562 -15.039 1.00 21.45 C ATOM 293 C ALA A 19 7.275 5.749 -14.034 1.00 61.11 C ATOM 294 O ALA A 19 6.945 5.702 -12.849 1.00 45.35 O ATOM 295 CB ALA A 19 5.602 5.643 -15.891 1.00 23.54 C ATOM 0 H ALA A 19 7.411 7.037 -16.848 1.00 31.21 H new ATOM 0 HA ALA A 19 5.816 7.238 -14.482 1.00 21.45 H new ATOM 0 HB1 ALA A 19 4.957 5.048 -15.245 1.00 23.54 H new ATOM 0 HB2 ALA A 19 4.989 6.241 -16.565 1.00 23.54 H new ATOM 0 HB3 ALA A 19 6.242 4.981 -16.474 1.00 23.54 H new ATOM 301 N ALA A 20 8.336 5.109 -14.516 1.00 11.32 N ATOM 302 CA ALA A 20 9.193 4.299 -13.659 1.00 44.44 C ATOM 303 C ALA A 20 9.866 5.154 -12.591 1.00 3.04 C ATOM 304 O ALA A 20 9.889 4.789 -11.416 1.00 23.14 O ATOM 305 CB ALA A 20 10.239 3.574 -14.494 1.00 1.53 C ATOM 0 H ALA A 20 8.622 5.136 -15.495 1.00 11.32 H new ATOM 0 HA ALA A 20 8.569 3.560 -13.156 1.00 44.44 H new ATOM 0 HB1 ALA A 20 10.872 2.973 -13.842 1.00 1.53 H new ATOM 0 HB2 ALA A 20 9.743 2.926 -15.216 1.00 1.53 H new ATOM 0 HB3 ALA A 20 10.852 4.304 -15.023 1.00 1.53 H new ATOM 311 N GLN A 21 10.413 6.292 -13.007 1.00 31.23 N ATOM 312 CA GLN A 21 11.088 7.197 -12.084 1.00 34.11 C ATOM 313 C GLN A 21 10.104 7.774 -11.071 1.00 42.32 C ATOM 314 O GLN A 21 10.469 8.065 -9.933 1.00 0.50 O ATOM 315 CB GLN A 21 11.769 8.330 -12.854 1.00 31.51 C ATOM 316 CG GLN A 21 13.273 8.155 -12.988 1.00 41.11 C ATOM 317 CD GLN A 21 13.870 9.042 -14.063 1.00 73.43 C ATOM 318 OE1 GLN A 21 13.805 10.268 -13.979 1.00 53.44 O ATOM 319 NE2 GLN A 21 14.456 8.424 -15.082 1.00 42.01 N ATOM 0 H GLN A 21 10.402 6.609 -13.976 1.00 31.23 H new ATOM 0 HA GLN A 21 11.845 6.628 -11.545 1.00 34.11 H new ATOM 0 HB2 GLN A 21 11.329 8.398 -13.849 1.00 31.51 H new ATOM 0 HB3 GLN A 21 11.565 9.275 -12.350 1.00 31.51 H new ATOM 0 HG2 GLN A 21 13.748 8.379 -12.033 1.00 41.11 H new ATOM 0 HG3 GLN A 21 13.495 7.113 -13.218 1.00 41.11 H new ATOM 0 HE21 GLN A 21 14.487 7.405 -15.111 1.00 42.01 H new ATOM 0 HE22 GLN A 21 14.875 8.968 -15.836 1.00 42.01 H new ATOM 328 N GLY A 22 8.854 7.938 -11.494 1.00 62.11 N ATOM 329 CA GLY A 22 7.838 8.480 -10.612 1.00 14.51 C ATOM 330 C GLY A 22 7.711 7.696 -9.321 1.00 61.33 C ATOM 331 O GLY A 22 7.337 8.247 -8.285 1.00 23.41 O ATOM 0 H GLY A 22 8.527 7.705 -12.432 1.00 62.11 H new ATOM 0 HA2 GLY A 22 8.078 9.518 -10.381 1.00 14.51 H new ATOM 0 HA3 GLY A 22 6.878 8.482 -11.128 1.00 14.51 H new ATOM 335 N LEU A 23 8.021 6.405 -9.383 1.00 3.44 N ATOM 336 CA LEU A 23 7.939 5.542 -8.210 1.00 11.15 C ATOM 337 C LEU A 23 9.082 5.829 -7.241 1.00 52.00 C ATOM 338 O LEU A 23 9.226 5.159 -6.218 1.00 62.21 O ATOM 339 CB LEU A 23 7.969 4.072 -8.631 1.00 21.12 C ATOM 340 CG LEU A 23 6.982 3.667 -9.726 1.00 41.22 C ATOM 341 CD1 LEU A 23 6.926 2.153 -9.862 1.00 3.42 C ATOM 342 CD2 LEU A 23 5.599 4.229 -9.432 1.00 50.52 C ATOM 0 H LEU A 23 8.331 5.934 -10.233 1.00 3.44 H new ATOM 0 HA LEU A 23 6.997 5.749 -7.703 1.00 11.15 H new ATOM 0 HB2 LEU A 23 8.977 3.833 -8.971 1.00 21.12 H new ATOM 0 HB3 LEU A 23 7.776 3.459 -7.751 1.00 21.12 H new ATOM 0 HG LEU A 23 7.328 4.083 -10.672 1.00 41.22 H new ATOM 0 HD11 LEU A 23 6.218 1.884 -10.646 1.00 3.42 H new ATOM 0 HD12 LEU A 23 7.915 1.774 -10.120 1.00 3.42 H new ATOM 0 HD13 LEU A 23 6.605 1.714 -8.917 1.00 3.42 H new ATOM 0 HD21 LEU A 23 4.910 3.931 -10.222 1.00 50.52 H new ATOM 0 HD22 LEU A 23 5.245 3.843 -8.476 1.00 50.52 H new ATOM 0 HD23 LEU A 23 5.650 5.317 -9.387 1.00 50.52 H new ATOM 354 N CYS A 24 9.891 6.831 -7.569 1.00 21.30 N ATOM 355 CA CYS A 24 11.020 7.209 -6.728 1.00 65.32 C ATOM 356 C CYS A 24 10.904 8.663 -6.282 1.00 51.44 C ATOM 357 O CYS A 24 10.980 8.966 -5.091 1.00 42.12 O ATOM 358 CB CYS A 24 12.336 6.998 -7.480 1.00 41.23 C ATOM 359 SG CYS A 24 13.478 5.834 -6.669 1.00 24.00 S ATOM 0 H CYS A 24 9.785 7.396 -8.412 1.00 21.30 H new ATOM 0 HA CYS A 24 11.009 6.574 -5.842 1.00 65.32 H new ATOM 0 HB2 CYS A 24 12.114 6.633 -8.483 1.00 41.23 H new ATOM 0 HB3 CYS A 24 12.835 7.960 -7.594 1.00 41.23 H new ATOM 364 N ILE A 25 10.718 9.559 -7.246 1.00 65.35 N ATOM 365 CA ILE A 25 10.590 10.981 -6.953 1.00 71.33 C ATOM 366 C ILE A 25 9.321 11.265 -6.157 1.00 51.42 C ATOM 367 O ILE A 25 9.350 11.979 -5.154 1.00 23.44 O ATOM 368 CB ILE A 25 10.573 11.822 -8.243 1.00 50.21 C ATOM 369 CG1 ILE A 25 11.862 11.603 -9.038 1.00 1.43 C ATOM 370 CG2 ILE A 25 10.392 13.296 -7.912 1.00 23.03 C ATOM 371 CD1 ILE A 25 11.727 10.574 -10.138 1.00 34.24 C ATOM 0 H ILE A 25 10.653 9.325 -8.237 1.00 65.35 H new ATOM 0 HA ILE A 25 11.460 11.261 -6.358 1.00 71.33 H new ATOM 0 HB ILE A 25 9.731 11.502 -8.857 1.00 50.21 H new ATOM 0 HG12 ILE A 25 12.175 12.551 -9.475 1.00 1.43 H new ATOM 0 HG13 ILE A 25 12.652 11.291 -8.355 1.00 1.43 H new ATOM 0 HG21 ILE A 25 10.382 13.877 -8.834 1.00 23.03 H new ATOM 0 HG22 ILE A 25 9.449 13.437 -7.384 1.00 23.03 H new ATOM 0 HG23 ILE A 25 11.215 13.631 -7.281 1.00 23.03 H new ATOM 0 HD11 ILE A 25 12.679 10.471 -10.659 1.00 34.24 H new ATOM 0 HD12 ILE A 25 11.444 9.614 -9.706 1.00 34.24 H new ATOM 0 HD13 ILE A 25 10.960 10.894 -10.843 1.00 34.24 H new ATOM 383 N THR A 26 8.205 10.701 -6.610 1.00 44.54 N ATOM 384 CA THR A 26 6.925 10.894 -5.941 1.00 23.52 C ATOM 385 C THR A 26 6.837 10.054 -4.672 1.00 21.43 C ATOM 386 O THR A 26 6.280 10.490 -3.665 1.00 31.04 O ATOM 387 CB THR A 26 5.748 10.531 -6.865 1.00 53.33 C ATOM 388 OG1 THR A 26 5.018 11.713 -7.215 1.00 62.22 O ATOM 389 CG2 THR A 26 4.817 9.535 -6.191 1.00 15.43 C ATOM 0 H THR A 26 8.163 10.107 -7.438 1.00 44.54 H new ATOM 0 HA THR A 26 6.860 11.950 -5.680 1.00 23.52 H new ATOM 0 HB THR A 26 6.152 10.072 -7.768 1.00 53.33 H new ATOM 0 HG1 THR A 26 4.272 11.474 -7.804 1.00 62.22 H new ATOM 0 HG21 THR A 26 3.994 9.294 -6.863 1.00 15.43 H new ATOM 0 HG22 THR A 26 5.368 8.626 -5.952 1.00 15.43 H new ATOM 0 HG23 THR A 26 4.421 9.970 -5.274 1.00 15.43 H new ATOM 397 N SER A 27 7.391 8.847 -4.727 1.00 21.42 N ATOM 398 CA SER A 27 7.372 7.944 -3.582 1.00 21.22 C ATOM 399 C SER A 27 8.093 8.564 -2.389 1.00 0.21 C ATOM 400 O SER A 27 7.754 8.297 -1.236 1.00 14.13 O ATOM 401 CB SER A 27 8.023 6.608 -3.947 1.00 51.55 C ATOM 402 OG SER A 27 7.470 5.547 -3.189 1.00 31.11 O ATOM 0 H SER A 27 7.859 8.472 -5.552 1.00 21.42 H new ATOM 0 HA SER A 27 6.332 7.770 -3.306 1.00 21.22 H new ATOM 0 HB2 SER A 27 7.884 6.411 -5.010 1.00 51.55 H new ATOM 0 HB3 SER A 27 9.097 6.663 -3.771 1.00 51.55 H new ATOM 0 HG SER A 27 6.932 4.973 -3.773 1.00 31.11 H new ATOM 408 N CYS A 28 9.091 9.394 -2.675 1.00 15.22 N ATOM 409 CA CYS A 28 9.861 10.053 -1.628 1.00 5.52 C ATOM 410 C CYS A 28 9.039 11.149 -0.955 1.00 23.23 C ATOM 411 O CYS A 28 9.053 11.287 0.268 1.00 30.24 O ATOM 412 CB CYS A 28 11.146 10.649 -2.209 1.00 34.32 C ATOM 413 SG CYS A 28 12.666 10.098 -1.370 1.00 41.12 S ATOM 0 H CYS A 28 9.385 9.626 -3.624 1.00 15.22 H new ATOM 0 HA CYS A 28 10.121 9.306 -0.878 1.00 5.52 H new ATOM 0 HB2 CYS A 28 11.211 10.386 -3.265 1.00 34.32 H new ATOM 0 HB3 CYS A 28 11.087 11.736 -2.154 1.00 34.32 H new ATOM 418 N SER A 29 8.324 11.925 -1.763 1.00 30.04 N ATOM 419 CA SER A 29 7.498 13.010 -1.246 1.00 43.44 C ATOM 420 C SER A 29 6.503 12.492 -0.213 1.00 72.52 C ATOM 421 O SER A 29 6.144 13.198 0.728 1.00 1.04 O ATOM 422 CB SER A 29 6.751 13.699 -2.390 1.00 3.51 C ATOM 423 OG SER A 29 6.530 15.069 -2.102 1.00 54.20 O ATOM 0 H SER A 29 8.300 11.823 -2.778 1.00 30.04 H new ATOM 0 HA SER A 29 8.154 13.733 -0.761 1.00 43.44 H new ATOM 0 HB2 SER A 29 7.325 13.606 -3.312 1.00 3.51 H new ATOM 0 HB3 SER A 29 5.796 13.201 -2.557 1.00 3.51 H new ATOM 0 HG SER A 29 6.053 15.487 -2.849 1.00 54.20 H new ATOM 429 N MET A 30 6.060 11.252 -0.398 1.00 25.15 N ATOM 430 CA MET A 30 5.107 10.637 0.519 1.00 61.02 C ATOM 431 C MET A 30 5.774 10.293 1.847 1.00 51.11 C ATOM 432 O MET A 30 5.098 10.057 2.847 1.00 35.45 O ATOM 433 CB MET A 30 4.508 9.376 -0.106 1.00 34.31 C ATOM 434 CG MET A 30 4.180 9.526 -1.583 1.00 31.34 C ATOM 435 SD MET A 30 2.564 8.847 -2.008 1.00 45.01 S ATOM 436 CE MET A 30 3.031 7.562 -3.165 1.00 22.31 C ATOM 0 H MET A 30 6.345 10.654 -1.174 1.00 25.15 H new ATOM 0 HA MET A 30 4.309 11.354 0.709 1.00 61.02 H new ATOM 0 HB2 MET A 30 5.208 8.550 0.020 1.00 34.31 H new ATOM 0 HB3 MET A 30 3.600 9.109 0.434 1.00 34.31 H new ATOM 0 HG2 MET A 30 4.208 10.582 -1.852 1.00 31.34 H new ATOM 0 HG3 MET A 30 4.947 9.026 -2.174 1.00 31.34 H new ATOM 0 HE1 MET A 30 2.137 7.049 -3.519 1.00 22.31 H new ATOM 0 HE2 MET A 30 3.553 8.007 -4.012 1.00 22.31 H new ATOM 0 HE3 MET A 30 3.687 6.847 -2.669 1.00 22.31 H new ATOM 446 N GLN A 31 7.103 10.267 1.848 1.00 53.03 N ATOM 447 CA GLN A 31 7.859 9.951 3.053 1.00 24.23 C ATOM 448 C GLN A 31 8.521 11.201 3.624 1.00 22.31 C ATOM 449 O GLN A 31 9.468 11.112 4.405 1.00 73.20 O ATOM 450 CB GLN A 31 8.920 8.890 2.752 1.00 53.21 C ATOM 451 CG GLN A 31 8.581 8.013 1.557 1.00 12.52 C ATOM 452 CD GLN A 31 9.127 6.606 1.693 1.00 60.13 C ATOM 453 OE1 GLN A 31 10.185 6.284 1.152 1.00 25.42 O ATOM 454 NE2 GLN A 31 8.406 5.758 2.417 1.00 3.02 N ATOM 0 H GLN A 31 7.678 10.461 1.028 1.00 53.03 H new ATOM 0 HA GLN A 31 7.164 9.559 3.795 1.00 24.23 H new ATOM 0 HB2 GLN A 31 9.875 9.384 2.571 1.00 53.21 H new ATOM 0 HB3 GLN A 31 9.050 8.258 3.631 1.00 53.21 H new ATOM 0 HG2 GLN A 31 7.498 7.969 1.439 1.00 12.52 H new ATOM 0 HG3 GLN A 31 8.982 8.468 0.651 1.00 12.52 H new ATOM 0 HE21 GLN A 31 7.535 6.068 2.848 1.00 3.02 H new ATOM 0 HE22 GLN A 31 8.723 4.797 2.543 1.00 3.02 H new ATOM 463 N ASN A 32 8.017 12.365 3.228 1.00 34.22 N ATOM 464 CA ASN A 32 8.560 13.633 3.700 1.00 51.30 C ATOM 465 C ASN A 32 9.986 13.835 3.197 1.00 22.12 C ATOM 466 O ASN A 32 10.850 14.323 3.926 1.00 1.13 O ATOM 467 CB ASN A 32 8.534 13.686 5.229 1.00 51.11 C ATOM 468 CG ASN A 32 7.304 13.016 5.810 1.00 71.43 C ATOM 469 OD1 ASN A 32 6.229 13.039 5.210 1.00 61.53 O ATOM 470 ND2 ASN A 32 7.457 12.414 6.984 1.00 51.13 N ATOM 0 H ASN A 32 7.233 12.456 2.581 1.00 34.22 H new ATOM 0 HA ASN A 32 7.937 14.436 3.305 1.00 51.30 H new ATOM 0 HB2 ASN A 32 9.428 13.202 5.622 1.00 51.11 H new ATOM 0 HB3 ASN A 32 8.566 14.726 5.554 1.00 51.11 H new ATOM 0 HD21 ASN A 32 6.665 11.946 7.424 1.00 51.13 H new ATOM 0 HD22 ASN A 32 8.367 12.420 7.445 1.00 51.13 H new ATOM 477 N CYS A 33 10.226 13.456 1.946 1.00 13.13 N ATOM 478 CA CYS A 33 11.546 13.595 1.344 1.00 23.44 C ATOM 479 C CYS A 33 11.552 14.703 0.295 1.00 23.41 C ATOM 480 O CYS A 33 10.566 15.419 0.128 1.00 44.20 O ATOM 481 CB CYS A 33 11.981 12.273 0.709 1.00 63.33 C ATOM 482 SG CYS A 33 12.301 10.940 1.909 1.00 15.00 S ATOM 0 H CYS A 33 9.522 13.050 1.329 1.00 13.13 H new ATOM 0 HA CYS A 33 12.251 13.862 2.131 1.00 23.44 H new ATOM 0 HB2 CYS A 33 11.208 11.944 0.015 1.00 63.33 H new ATOM 0 HB3 CYS A 33 12.884 12.444 0.123 1.00 63.33 H new ATOM 487 N GLY A 34 12.672 14.836 -0.410 1.00 54.32 N ATOM 488 CA GLY A 34 12.785 15.858 -1.434 1.00 45.23 C ATOM 489 C GLY A 34 12.746 15.282 -2.836 1.00 32.44 C ATOM 490 O GLY A 34 11.896 15.655 -3.645 1.00 62.54 O ATOM 0 H GLY A 34 13.502 14.255 -0.290 1.00 54.32 H new ATOM 0 HA2 GLY A 34 11.973 16.576 -1.317 1.00 45.23 H new ATOM 0 HA3 GLY A 34 13.717 16.405 -1.295 1.00 45.23 H new ATOM 494 N THR A 35 13.669 14.370 -3.125 1.00 73.51 N ATOM 495 CA THR A 35 13.738 13.742 -4.439 1.00 11.42 C ATOM 496 C THR A 35 14.196 12.292 -4.332 1.00 53.35 C ATOM 497 O THR A 35 14.441 11.787 -3.238 1.00 5.41 O ATOM 498 CB THR A 35 14.695 14.504 -5.375 1.00 63.20 C ATOM 499 OG1 THR A 35 14.512 14.065 -6.726 1.00 21.54 O ATOM 500 CG2 THR A 35 16.143 14.290 -4.959 1.00 12.12 C ATOM 0 H THR A 35 14.379 14.050 -2.467 1.00 73.51 H new ATOM 0 HA THR A 35 12.732 13.772 -4.858 1.00 11.42 H new ATOM 0 HB THR A 35 14.466 15.567 -5.305 1.00 63.20 H new ATOM 0 HG1 THR A 35 15.123 14.555 -7.315 1.00 21.54 H new ATOM 0 HG21 THR A 35 16.800 14.838 -5.634 1.00 12.12 H new ATOM 0 HG22 THR A 35 16.286 14.652 -3.941 1.00 12.12 H new ATOM 0 HG23 THR A 35 16.381 13.227 -5.003 1.00 12.12 H new ATOM 508 N GLY A 36 14.309 11.627 -5.478 1.00 31.41 N ATOM 509 CA GLY A 36 14.738 10.240 -5.491 1.00 11.31 C ATOM 510 C GLY A 36 15.042 9.740 -6.889 1.00 53.43 C ATOM 511 O GLY A 36 14.223 9.882 -7.798 1.00 23.12 O ATOM 0 H GLY A 36 14.111 12.023 -6.397 1.00 31.41 H new ATOM 0 HA2 GLY A 36 15.626 10.132 -4.869 1.00 11.31 H new ATOM 0 HA3 GLY A 36 13.960 9.618 -5.047 1.00 11.31 H new ATOM 515 N SER A 37 16.222 9.156 -7.064 1.00 25.54 N ATOM 516 CA SER A 37 16.635 8.638 -8.363 1.00 32.00 C ATOM 517 C SER A 37 16.888 7.135 -8.294 1.00 3.14 C ATOM 518 O SER A 37 17.359 6.619 -7.279 1.00 40.14 O ATOM 519 CB SER A 37 17.896 9.358 -8.845 1.00 72.54 C ATOM 520 OG SER A 37 17.863 9.560 -10.248 1.00 34.14 O ATOM 0 H SER A 37 16.910 9.029 -6.322 1.00 25.54 H new ATOM 0 HA SER A 37 15.828 8.820 -9.072 1.00 32.00 H new ATOM 0 HB2 SER A 37 17.986 10.319 -8.338 1.00 72.54 H new ATOM 0 HB3 SER A 37 18.777 8.773 -8.579 1.00 72.54 H new ATOM 0 HG SER A 37 18.679 10.023 -10.531 1.00 34.14 H new ATOM 526 N CYS A 38 16.573 6.437 -9.380 1.00 15.55 N ATOM 527 CA CYS A 38 16.764 4.994 -9.444 1.00 65.23 C ATOM 528 C CYS A 38 17.854 4.634 -10.451 1.00 14.40 C ATOM 529 O CYS A 38 17.970 5.258 -11.506 1.00 1.30 O ATOM 530 CB CYS A 38 15.455 4.301 -9.824 1.00 74.43 C ATOM 531 SG CYS A 38 14.979 4.514 -11.570 1.00 4.51 S ATOM 0 H CYS A 38 16.184 6.849 -10.228 1.00 15.55 H new ATOM 0 HA CYS A 38 17.076 4.650 -8.458 1.00 65.23 H new ATOM 0 HB2 CYS A 38 15.545 3.236 -9.611 1.00 74.43 H new ATOM 0 HB3 CYS A 38 14.656 4.686 -9.191 1.00 74.43 H new ATOM 536 N LYS A 39 18.649 3.624 -10.118 1.00 4.04 N ATOM 537 CA LYS A 39 19.728 3.179 -10.991 1.00 65.14 C ATOM 538 C LYS A 39 19.915 1.668 -10.900 1.00 33.25 C ATOM 539 O LYS A 39 19.702 1.068 -9.845 1.00 41.43 O ATOM 540 CB LYS A 39 21.034 3.888 -10.625 1.00 24.41 C ATOM 541 CG LYS A 39 20.882 5.388 -10.442 1.00 32.31 C ATOM 542 CD LYS A 39 22.182 6.029 -9.987 1.00 11.13 C ATOM 543 CE LYS A 39 22.085 6.530 -8.554 1.00 34.43 C ATOM 544 NZ LYS A 39 23.313 6.216 -7.772 1.00 52.21 N ATOM 0 H LYS A 39 18.566 3.097 -9.248 1.00 4.04 H new ATOM 0 HA LYS A 39 19.459 3.433 -12.016 1.00 65.14 H new ATOM 0 HB2 LYS A 39 21.426 3.456 -9.704 1.00 24.41 H new ATOM 0 HB3 LYS A 39 21.771 3.699 -11.405 1.00 24.41 H new ATOM 0 HG2 LYS A 39 20.562 5.839 -11.381 1.00 32.31 H new ATOM 0 HG3 LYS A 39 20.100 5.589 -9.709 1.00 32.31 H new ATOM 0 HD2 LYS A 39 22.993 5.305 -10.066 1.00 11.13 H new ATOM 0 HD3 LYS A 39 22.430 6.860 -10.648 1.00 11.13 H new ATOM 0 HE2 LYS A 39 21.922 7.608 -8.556 1.00 34.43 H new ATOM 0 HE3 LYS A 39 21.220 6.078 -8.069 1.00 34.43 H new ATOM 0 HZ1 LYS A 39 23.207 6.574 -6.801 1.00 52.21 H new ATOM 0 HZ2 LYS A 39 23.455 5.186 -7.748 1.00 52.21 H new ATOM 0 HZ3 LYS A 39 24.135 6.669 -8.220 1.00 52.21 H new ATOM 558 N LYS A 40 20.314 1.057 -12.010 1.00 24.13 N ATOM 559 CA LYS A 40 20.532 -0.384 -12.055 1.00 25.03 C ATOM 560 C LYS A 40 21.725 -0.781 -11.191 1.00 4.01 C ATOM 561 O LYS A 40 22.869 -0.451 -11.506 1.00 12.21 O ATOM 562 CB LYS A 40 20.759 -0.842 -13.497 1.00 42.53 C ATOM 563 CG LYS A 40 19.542 -1.498 -14.126 1.00 1.13 C ATOM 564 CD LYS A 40 19.184 -2.796 -13.423 1.00 35.44 C ATOM 565 CE LYS A 40 18.430 -3.741 -14.347 1.00 2.13 C ATOM 566 NZ LYS A 40 19.272 -4.184 -15.493 1.00 14.13 N ATOM 0 H LYS A 40 20.493 1.538 -12.892 1.00 24.13 H new ATOM 0 HA LYS A 40 19.641 -0.873 -11.661 1.00 25.03 H new ATOM 0 HB2 LYS A 40 21.051 0.018 -14.101 1.00 42.53 H new ATOM 0 HB3 LYS A 40 21.592 -1.545 -13.519 1.00 42.53 H new ATOM 0 HG2 LYS A 40 18.695 -0.814 -14.082 1.00 1.13 H new ATOM 0 HG3 LYS A 40 19.738 -1.696 -15.180 1.00 1.13 H new ATOM 0 HD2 LYS A 40 20.093 -3.281 -13.068 1.00 35.44 H new ATOM 0 HD3 LYS A 40 18.574 -2.580 -12.546 1.00 35.44 H new ATOM 0 HE2 LYS A 40 18.097 -4.612 -13.783 1.00 2.13 H new ATOM 0 HE3 LYS A 40 17.536 -3.244 -14.724 1.00 2.13 H new ATOM 0 HZ1 LYS A 40 18.859 -3.836 -16.382 1.00 14.13 H new ATOM 0 HZ2 LYS A 40 20.234 -3.803 -15.385 1.00 14.13 H new ATOM 0 HZ3 LYS A 40 19.312 -5.223 -15.513 1.00 14.13 H new ATOM 580 N ARG A 41 21.451 -1.492 -10.102 1.00 43.01 N ATOM 581 CA ARG A 41 22.502 -1.934 -9.194 1.00 4.04 C ATOM 582 C ARG A 41 22.831 -3.407 -9.418 1.00 61.01 C ATOM 583 O ARG A 41 22.045 -4.289 -9.071 1.00 50.44 O ATOM 584 CB ARG A 41 22.077 -1.711 -7.741 1.00 45.10 C ATOM 585 CG ARG A 41 21.825 -0.252 -7.398 1.00 0.15 C ATOM 586 CD ARG A 41 23.102 0.570 -7.485 1.00 35.11 C ATOM 587 NE ARG A 41 24.069 0.188 -6.460 1.00 4.40 N ATOM 588 CZ ARG A 41 25.292 0.702 -6.376 1.00 34.12 C ATOM 589 NH1 ARG A 41 25.693 1.614 -7.251 1.00 31.41 N ATOM 590 NH2 ARG A 41 26.115 0.304 -5.414 1.00 60.25 N ATOM 0 H ARG A 41 20.510 -1.774 -9.827 1.00 43.01 H new ATOM 0 HA ARG A 41 23.396 -1.345 -9.399 1.00 4.04 H new ATOM 0 HB2 ARG A 41 21.171 -2.284 -7.544 1.00 45.10 H new ATOM 0 HB3 ARG A 41 22.851 -2.102 -7.081 1.00 45.10 H new ATOM 0 HG2 ARG A 41 21.079 0.159 -8.078 1.00 0.15 H new ATOM 0 HG3 ARG A 41 21.412 -0.180 -6.392 1.00 0.15 H new ATOM 0 HD2 ARG A 41 23.549 0.442 -8.471 1.00 35.11 H new ATOM 0 HD3 ARG A 41 22.860 1.628 -7.379 1.00 35.11 H new ATOM 0 HE ARG A 41 23.791 -0.511 -5.771 1.00 4.40 H new ATOM 0 HH11 ARG A 41 25.062 1.923 -7.991 1.00 31.41 H new ATOM 0 HH12 ARG A 41 26.632 2.007 -7.184 1.00 31.41 H new ATOM 0 HH21 ARG A 41 25.809 -0.397 -4.739 1.00 60.25 H new ATOM 0 HH22 ARG A 41 27.053 0.699 -5.350 1.00 60.25 H new ATOM 604 N SER A 42 23.997 -3.666 -10.001 1.00 4.32 N ATOM 605 CA SER A 42 24.428 -5.031 -10.276 1.00 24.33 C ATOM 606 C SER A 42 23.422 -5.749 -11.169 1.00 74.15 C ATOM 607 O SER A 42 23.244 -6.963 -11.074 1.00 44.20 O ATOM 608 CB SER A 42 24.609 -5.805 -8.968 1.00 51.30 C ATOM 609 OG SER A 42 25.820 -6.541 -8.974 1.00 12.32 O ATOM 0 H SER A 42 24.660 -2.948 -10.292 1.00 4.32 H new ATOM 0 HA SER A 42 25.384 -4.985 -10.798 1.00 24.33 H new ATOM 0 HB2 SER A 42 24.606 -5.111 -8.128 1.00 51.30 H new ATOM 0 HB3 SER A 42 23.768 -6.484 -8.824 1.00 51.30 H new ATOM 0 HG SER A 42 25.913 -7.025 -8.127 1.00 12.32 H new ATOM 615 N GLY A 43 22.764 -4.988 -12.039 1.00 73.32 N ATOM 616 CA GLY A 43 21.783 -5.568 -12.938 1.00 15.31 C ATOM 617 C GLY A 43 20.418 -5.707 -12.294 1.00 35.43 C ATOM 618 O GLY A 43 19.552 -6.417 -12.806 1.00 32.21 O ATOM 0 H GLY A 43 22.893 -3.981 -12.137 1.00 73.32 H new ATOM 0 HA2 GLY A 43 21.699 -4.946 -13.829 1.00 15.31 H new ATOM 0 HA3 GLY A 43 22.129 -6.549 -13.265 1.00 15.31 H new ATOM 622 N ARG A 44 20.225 -5.030 -11.167 1.00 32.24 N ATOM 623 CA ARG A 44 18.956 -5.085 -10.450 1.00 43.40 C ATOM 624 C ARG A 44 18.331 -3.697 -10.345 1.00 41.42 C ATOM 625 O ARG A 44 18.994 -2.714 -10.013 1.00 11.22 O ATOM 626 CB ARG A 44 19.161 -5.670 -9.052 1.00 33.53 C ATOM 627 CG ARG A 44 19.654 -7.108 -9.060 1.00 22.01 C ATOM 628 CD ARG A 44 18.609 -8.053 -9.632 1.00 13.34 C ATOM 629 NE ARG A 44 18.111 -8.990 -8.628 1.00 62.34 N ATOM 630 CZ ARG A 44 17.417 -10.084 -8.924 1.00 44.34 C ATOM 631 NH1 ARG A 44 17.141 -10.376 -10.188 1.00 12.51 N ATOM 632 NH2 ARG A 44 16.999 -10.888 -7.956 1.00 21.14 N ATOM 0 H ARG A 44 20.931 -4.437 -10.730 1.00 32.24 H new ATOM 0 HA ARG A 44 18.278 -5.729 -11.010 1.00 43.40 H new ATOM 0 HB2 ARG A 44 19.877 -5.052 -8.510 1.00 33.53 H new ATOM 0 HB3 ARG A 44 18.220 -5.621 -8.505 1.00 33.53 H new ATOM 0 HG2 ARG A 44 20.569 -7.177 -9.648 1.00 22.01 H new ATOM 0 HG3 ARG A 44 19.905 -7.413 -8.044 1.00 22.01 H new ATOM 0 HD2 ARG A 44 17.777 -7.474 -10.032 1.00 13.34 H new ATOM 0 HD3 ARG A 44 19.040 -8.609 -10.465 1.00 13.34 H new ATOM 0 HE ARG A 44 18.307 -8.794 -7.646 1.00 62.34 H new ATOM 0 HH11 ARG A 44 17.462 -9.760 -10.935 1.00 12.51 H new ATOM 0 HH12 ARG A 44 16.608 -11.216 -10.413 1.00 12.51 H new ATOM 0 HH21 ARG A 44 17.210 -10.667 -6.983 1.00 21.14 H new ATOM 0 HH22 ARG A 44 16.466 -11.727 -8.185 1.00 21.14 H new ATOM 646 N PRO A 45 17.024 -3.612 -10.636 1.00 24.42 N ATOM 647 CA PRO A 45 16.281 -2.350 -10.581 1.00 60.14 C ATOM 648 C PRO A 45 16.096 -1.847 -9.154 1.00 21.32 C ATOM 649 O PRO A 45 15.096 -2.150 -8.502 1.00 21.11 O ATOM 650 CB PRO A 45 14.928 -2.708 -11.202 1.00 22.13 C ATOM 651 CG PRO A 45 14.782 -4.173 -10.972 1.00 40.24 C ATOM 652 CD PRO A 45 16.172 -4.743 -11.039 1.00 73.23 C ATOM 0 HA PRO A 45 16.804 -1.546 -11.099 1.00 60.14 H new ATOM 0 HB2 PRO A 45 14.117 -2.151 -10.733 1.00 22.13 H new ATOM 0 HB3 PRO A 45 14.905 -2.470 -12.265 1.00 22.13 H new ATOM 0 HG2 PRO A 45 14.325 -4.372 -10.003 1.00 40.24 H new ATOM 0 HG3 PRO A 45 14.138 -4.624 -11.727 1.00 40.24 H new ATOM 0 HD2 PRO A 45 16.290 -5.594 -10.368 1.00 73.23 H new ATOM 0 HD3 PRO A 45 16.415 -5.092 -12.043 1.00 73.23 H new ATOM 660 N THR A 46 17.067 -1.077 -8.672 1.00 54.31 N ATOM 661 CA THR A 46 17.011 -0.532 -7.321 1.00 60.43 C ATOM 662 C THR A 46 16.598 0.935 -7.336 1.00 74.23 C ATOM 663 O THR A 46 17.069 1.715 -8.164 1.00 62.12 O ATOM 664 CB THR A 46 18.369 -0.664 -6.606 1.00 70.13 C ATOM 665 OG1 THR A 46 18.736 -2.044 -6.502 1.00 61.33 O ATOM 666 CG2 THR A 46 18.312 -0.043 -5.219 1.00 23.34 C ATOM 0 H THR A 46 17.902 -0.817 -9.197 1.00 54.31 H new ATOM 0 HA THR A 46 16.264 -1.111 -6.777 1.00 60.43 H new ATOM 0 HB THR A 46 19.118 -0.133 -7.194 1.00 70.13 H new ATOM 0 HG1 THR A 46 19.601 -2.119 -6.048 1.00 61.33 H new ATOM 0 HG21 THR A 46 19.282 -0.148 -4.733 1.00 23.34 H new ATOM 0 HG22 THR A 46 18.061 1.014 -5.304 1.00 23.34 H new ATOM 0 HG23 THR A 46 17.552 -0.550 -4.625 1.00 23.34 H new ATOM 674 N CYS A 47 15.714 1.305 -6.415 1.00 44.23 N ATOM 675 CA CYS A 47 15.237 2.680 -6.322 1.00 20.51 C ATOM 676 C CYS A 47 15.881 3.400 -5.141 1.00 32.13 C ATOM 677 O CYS A 47 15.729 2.988 -3.990 1.00 54.15 O ATOM 678 CB CYS A 47 13.714 2.704 -6.180 1.00 31.14 C ATOM 679 SG CYS A 47 12.895 3.997 -7.168 1.00 5.24 S ATOM 0 H CYS A 47 15.314 0.672 -5.723 1.00 44.23 H new ATOM 0 HA CYS A 47 15.518 3.199 -7.238 1.00 20.51 H new ATOM 0 HB2 CYS A 47 13.317 1.732 -6.473 1.00 31.14 H new ATOM 0 HB3 CYS A 47 13.460 2.849 -5.130 1.00 31.14 H new ATOM 684 N VAL A 48 16.601 4.478 -5.433 1.00 53.43 N ATOM 685 CA VAL A 48 17.267 5.257 -4.396 1.00 53.54 C ATOM 686 C VAL A 48 16.594 6.613 -4.210 1.00 61.10 C ATOM 687 O VAL A 48 16.071 7.195 -5.161 1.00 33.42 O ATOM 688 CB VAL A 48 18.755 5.476 -4.728 1.00 11.35 C ATOM 689 CG1 VAL A 48 19.535 5.833 -3.471 1.00 52.33 C ATOM 690 CG2 VAL A 48 19.339 4.240 -5.395 1.00 2.34 C ATOM 0 H VAL A 48 16.738 4.832 -6.380 1.00 53.43 H new ATOM 0 HA VAL A 48 17.189 4.686 -3.471 1.00 53.54 H new ATOM 0 HB VAL A 48 18.836 6.309 -5.426 1.00 11.35 H new ATOM 0 HG11 VAL A 48 20.584 5.984 -3.725 1.00 52.33 H new ATOM 0 HG12 VAL A 48 19.130 6.749 -3.039 1.00 52.33 H new ATOM 0 HG13 VAL A 48 19.450 5.022 -2.747 1.00 52.33 H new ATOM 0 HG21 VAL A 48 20.391 4.412 -5.623 1.00 2.34 H new ATOM 0 HG22 VAL A 48 19.248 3.387 -4.723 1.00 2.34 H new ATOM 0 HG23 VAL A 48 18.797 4.034 -6.318 1.00 2.34 H new ATOM 700 N CYS A 49 16.612 7.112 -2.979 1.00 20.34 N ATOM 701 CA CYS A 49 16.004 8.399 -2.666 1.00 2.43 C ATOM 702 C CYS A 49 17.062 9.407 -2.225 1.00 12.31 C ATOM 703 O CYS A 49 18.197 9.040 -1.923 1.00 64.41 O ATOM 704 CB CYS A 49 14.951 8.236 -1.568 1.00 55.44 C ATOM 705 SG CYS A 49 13.236 8.448 -2.147 1.00 21.14 S ATOM 0 H CYS A 49 17.042 6.644 -2.181 1.00 20.34 H new ATOM 0 HA CYS A 49 15.523 8.774 -3.569 1.00 2.43 H new ATOM 0 HB2 CYS A 49 15.054 7.246 -1.125 1.00 55.44 H new ATOM 0 HB3 CYS A 49 15.149 8.961 -0.779 1.00 55.44 H new ATOM 710 N TYR A 50 16.680 10.679 -2.190 1.00 44.21 N ATOM 711 CA TYR A 50 17.596 11.741 -1.788 1.00 75.25 C ATOM 712 C TYR A 50 16.831 12.939 -1.234 1.00 74.21 C ATOM 713 O TYR A 50 15.601 12.979 -1.279 1.00 31.12 O ATOM 714 CB TYR A 50 18.457 12.176 -2.975 1.00 51.41 C ATOM 715 CG TYR A 50 19.349 11.079 -3.511 1.00 13.20 C ATOM 716 CD1 TYR A 50 18.925 10.256 -4.547 1.00 55.53 C ATOM 717 CD2 TYR A 50 20.615 10.865 -2.981 1.00 32.44 C ATOM 718 CE1 TYR A 50 19.735 9.252 -5.040 1.00 5.33 C ATOM 719 CE2 TYR A 50 21.433 9.864 -3.468 1.00 20.13 C ATOM 720 CZ TYR A 50 20.989 9.060 -4.497 1.00 51.41 C ATOM 721 OH TYR A 50 21.801 8.062 -4.984 1.00 75.52 O ATOM 0 H TYR A 50 15.743 11.000 -2.435 1.00 44.21 H new ATOM 0 HA TYR A 50 18.243 11.351 -1.002 1.00 75.25 H new ATOM 0 HB2 TYR A 50 17.806 12.527 -3.776 1.00 51.41 H new ATOM 0 HB3 TYR A 50 19.076 13.021 -2.674 1.00 51.41 H new ATOM 0 HD1 TYR A 50 17.944 10.404 -4.974 1.00 55.53 H new ATOM 0 HD2 TYR A 50 20.966 11.492 -2.174 1.00 32.44 H new ATOM 0 HE1 TYR A 50 19.389 8.621 -5.845 1.00 5.33 H new ATOM 0 HE2 TYR A 50 22.415 9.712 -3.045 1.00 20.13 H new ATOM 0 HH TYR A 50 22.649 8.062 -4.494 1.00 75.52 H new ATOM 731 N ARG A 51 17.568 13.913 -0.712 1.00 41.53 N ATOM 732 CA ARG A 51 16.961 15.113 -0.148 1.00 73.14 C ATOM 733 C ARG A 51 15.870 14.750 0.855 1.00 70.31 C ATOM 734 O ARG A 51 14.906 15.494 1.037 1.00 4.34 O ATOM 735 CB ARG A 51 16.376 15.985 -1.261 1.00 14.24 C ATOM 736 CG ARG A 51 17.398 16.411 -2.302 1.00 15.31 C ATOM 737 CD ARG A 51 17.197 17.860 -2.719 1.00 21.11 C ATOM 738 NE ARG A 51 18.467 18.564 -2.879 1.00 15.12 N ATOM 739 CZ ARG A 51 19.167 19.055 -1.863 1.00 5.31 C ATOM 740 NH1 ARG A 51 18.725 18.919 -0.621 1.00 12.34 N ATOM 741 NH2 ARG A 51 20.314 19.684 -2.089 1.00 21.32 N ATOM 0 H ARG A 51 18.587 13.895 -0.668 1.00 41.53 H new ATOM 0 HA ARG A 51 17.738 15.673 0.373 1.00 73.14 H new ATOM 0 HB2 ARG A 51 15.573 15.438 -1.755 1.00 14.24 H new ATOM 0 HB3 ARG A 51 15.930 16.875 -0.817 1.00 14.24 H new ATOM 0 HG2 ARG A 51 18.403 16.283 -1.901 1.00 15.31 H new ATOM 0 HG3 ARG A 51 17.319 15.765 -3.177 1.00 15.31 H new ATOM 0 HD2 ARG A 51 16.643 17.894 -3.657 1.00 21.11 H new ATOM 0 HD3 ARG A 51 16.590 18.372 -1.972 1.00 21.11 H new ATOM 0 HE ARG A 51 18.836 18.685 -3.822 1.00 15.12 H new ATOM 0 HH11 ARG A 51 17.844 18.436 -0.443 1.00 12.34 H new ATOM 0 HH12 ARG A 51 19.265 19.297 0.157 1.00 12.34 H new ATOM 0 HH21 ARG A 51 20.658 19.790 -3.043 1.00 21.32 H new ATOM 0 HH22 ARG A 51 20.851 20.061 -1.308 1.00 21.32 H new ATOM 755 N CYS A 52 16.028 13.600 1.503 1.00 42.42 N ATOM 756 CA CYS A 52 15.058 13.137 2.487 1.00 74.22 C ATOM 757 C CYS A 52 15.154 13.954 3.772 1.00 33.52 C ATOM 758 O CYS A 52 16.038 14.796 3.920 1.00 43.24 O ATOM 759 CB CYS A 52 15.279 11.654 2.794 1.00 44.43 C ATOM 760 SG CYS A 52 13.743 10.712 3.060 1.00 42.15 S ATOM 0 H CYS A 52 16.819 12.972 1.364 1.00 42.42 H new ATOM 0 HA CYS A 52 14.061 13.269 2.067 1.00 74.22 H new ATOM 0 HB2 CYS A 52 15.832 11.202 1.970 1.00 44.43 H new ATOM 0 HB3 CYS A 52 15.904 11.567 3.683 1.00 44.43 H new ATOM 765 N ALA A 53 14.237 13.697 4.700 1.00 70.04 N ATOM 766 CA ALA A 53 14.219 14.406 5.973 1.00 24.11 C ATOM 767 C ALA A 53 14.666 13.497 7.113 1.00 1.44 C ATOM 768 O ALA A 53 15.205 13.964 8.116 1.00 32.32 O ATOM 769 CB ALA A 53 12.829 14.959 6.250 1.00 43.10 C ATOM 0 H ALA A 53 13.497 13.003 4.593 1.00 70.04 H new ATOM 0 HA ALA A 53 14.922 15.237 5.908 1.00 24.11 H new ATOM 0 HB1 ALA A 53 12.831 15.486 7.204 1.00 43.10 H new ATOM 0 HB2 ALA A 53 12.547 15.649 5.455 1.00 43.10 H new ATOM 0 HB3 ALA A 53 12.112 14.139 6.290 1.00 43.10 H new ATOM 775 N ASN A 54 14.438 12.198 6.953 1.00 73.02 N ATOM 776 CA ASN A 54 14.816 11.224 7.970 1.00 31.02 C ATOM 777 C ASN A 54 16.215 10.675 7.705 1.00 55.31 C ATOM 778 O ASN A 54 16.584 9.617 8.212 1.00 60.15 O ATOM 779 CB ASN A 54 13.805 10.077 8.008 1.00 35.54 C ATOM 780 CG ASN A 54 12.734 10.285 9.062 1.00 74.42 C ATOM 781 OD1 ASN A 54 11.709 10.917 8.805 1.00 72.43 O ATOM 782 ND2 ASN A 54 12.967 9.752 10.256 1.00 40.42 N ATOM 0 H ASN A 54 13.993 11.795 6.128 1.00 73.02 H new ATOM 0 HA ASN A 54 14.820 11.728 8.936 1.00 31.02 H new ATOM 0 HB2 ASN A 54 13.334 9.979 7.030 1.00 35.54 H new ATOM 0 HB3 ASN A 54 14.328 9.141 8.205 1.00 35.54 H new ATOM 0 HD21 ASN A 54 12.282 9.859 11.005 1.00 40.42 H new ATOM 0 HD22 ASN A 54 13.831 9.236 10.424 1.00 40.42 H new ATOM 789 N GLY A 55 16.989 11.404 6.907 1.00 51.32 N ATOM 790 CA GLY A 55 18.338 10.975 6.588 1.00 2.32 C ATOM 791 C GLY A 55 19.024 11.901 5.603 1.00 14.31 C ATOM 792 O GLY A 55 20.245 12.047 5.624 1.00 60.22 O ATOM 0 H GLY A 55 16.706 12.284 6.476 1.00 51.32 H new ATOM 0 HA2 GLY A 55 18.926 10.925 7.504 1.00 2.32 H new ATOM 0 HA3 GLY A 55 18.307 9.967 6.173 1.00 2.32 H new ATOM 796 N GLY A 56 18.235 12.529 4.736 1.00 60.34 N ATOM 797 CA GLY A 56 18.791 13.436 3.749 1.00 4.00 C ATOM 798 C GLY A 56 19.771 12.750 2.818 1.00 72.15 C ATOM 799 O GLY A 56 20.944 13.115 2.760 1.00 1.34 O ATOM 0 H GLY A 56 17.221 12.426 4.700 1.00 60.34 H new ATOM 0 HA2 GLY A 56 17.981 13.871 3.163 1.00 4.00 H new ATOM 0 HA3 GLY A 56 19.293 14.259 4.258 1.00 4.00 H new ATOM 803 N GLY A 57 19.288 11.750 2.086 1.00 41.13 N ATOM 804 CA GLY A 57 20.143 11.026 1.164 1.00 62.34 C ATOM 805 C GLY A 57 19.532 9.713 0.716 1.00 70.14 C ATOM 806 O GLY A 57 18.323 9.625 0.499 1.00 2.01 O ATOM 0 H GLY A 57 18.320 11.429 2.115 1.00 41.13 H new ATOM 0 HA2 GLY A 57 20.340 11.648 0.291 1.00 62.34 H new ATOM 0 HA3 GLY A 57 21.104 10.832 1.640 1.00 62.34 H new ATOM 810 N ASP A 58 20.368 8.691 0.575 1.00 63.44 N ATOM 811 CA ASP A 58 19.904 7.376 0.149 1.00 75.44 C ATOM 812 C ASP A 58 18.987 6.756 1.199 1.00 4.34 C ATOM 813 O ASP A 58 19.445 6.317 2.255 1.00 43.22 O ATOM 814 CB ASP A 58 21.093 6.452 -0.117 1.00 23.11 C ATOM 815 CG ASP A 58 22.117 6.490 1.001 1.00 53.10 C ATOM 816 OD1 ASP A 58 22.161 5.530 1.798 1.00 23.41 O ATOM 817 OD2 ASP A 58 22.874 7.480 1.078 1.00 15.22 O ATOM 0 H ASP A 58 21.371 8.748 0.750 1.00 63.44 H new ATOM 0 HA ASP A 58 19.338 7.500 -0.774 1.00 75.44 H new ATOM 0 HB2 ASP A 58 20.735 5.430 -0.243 1.00 23.11 H new ATOM 0 HB3 ASP A 58 21.571 6.740 -1.053 1.00 23.11 H new ATOM 822 N ILE A 59 17.692 6.726 0.904 1.00 63.21 N ATOM 823 CA ILE A 59 16.713 6.161 1.823 1.00 34.52 C ATOM 824 C ILE A 59 15.648 5.368 1.073 1.00 72.13 C ATOM 825 O ILE A 59 14.730 5.927 0.472 1.00 0.42 O ATOM 826 CB ILE A 59 16.026 7.257 2.659 1.00 44.32 C ATOM 827 CG1 ILE A 59 17.058 8.275 3.150 1.00 53.34 C ATOM 828 CG2 ILE A 59 15.282 6.640 3.834 1.00 44.33 C ATOM 829 CD1 ILE A 59 17.939 7.754 4.263 1.00 31.11 C ATOM 0 H ILE A 59 17.297 7.086 0.036 1.00 63.21 H new ATOM 0 HA ILE A 59 17.257 5.493 2.491 1.00 34.52 H new ATOM 0 HB ILE A 59 15.303 7.775 2.029 1.00 44.32 H new ATOM 0 HG12 ILE A 59 17.686 8.577 2.312 1.00 53.34 H new ATOM 0 HG13 ILE A 59 16.539 9.168 3.497 1.00 53.34 H new ATOM 0 HG21 ILE A 59 14.802 7.428 4.415 1.00 44.33 H new ATOM 0 HG22 ILE A 59 14.524 5.950 3.463 1.00 44.33 H new ATOM 0 HG23 ILE A 59 15.986 6.100 4.467 1.00 44.33 H new ATOM 0 HD11 ILE A 59 18.646 8.529 4.561 1.00 31.11 H new ATOM 0 HD12 ILE A 59 17.321 7.479 5.118 1.00 31.11 H new ATOM 0 HD13 ILE A 59 18.486 6.878 3.914 1.00 31.11 H new ATOM 841 N PRO A 60 15.770 4.033 1.108 1.00 72.44 N ATOM 842 CA PRO A 60 14.825 3.134 0.438 1.00 63.42 C ATOM 843 C PRO A 60 13.457 3.124 1.111 1.00 2.20 C ATOM 844 O PRO A 60 13.344 3.365 2.314 1.00 70.23 O ATOM 845 CB PRO A 60 15.492 1.761 0.563 1.00 42.52 C ATOM 846 CG PRO A 60 16.363 1.872 1.767 1.00 70.35 C ATOM 847 CD PRO A 60 16.839 3.298 1.804 1.00 30.41 C ATOM 0 HA PRO A 60 14.633 3.438 -0.591 1.00 63.42 H new ATOM 0 HB2 PRO A 60 14.751 0.970 0.682 1.00 42.52 H new ATOM 0 HB3 PRO A 60 16.075 1.521 -0.327 1.00 42.52 H new ATOM 0 HG2 PRO A 60 15.811 1.621 2.673 1.00 70.35 H new ATOM 0 HG3 PRO A 60 17.204 1.181 1.705 1.00 70.35 H new ATOM 0 HD2 PRO A 60 16.969 3.652 2.827 1.00 30.41 H new ATOM 0 HD3 PRO A 60 17.799 3.414 1.302 1.00 30.41 H new ATOM 855 N LEU A 61 12.420 2.845 0.329 1.00 23.21 N ATOM 856 CA LEU A 61 11.058 2.803 0.850 1.00 3.32 C ATOM 857 C LEU A 61 10.977 1.920 2.091 1.00 13.11 C ATOM 858 O LEU A 61 10.081 2.078 2.920 1.00 63.31 O ATOM 859 CB LEU A 61 10.097 2.287 -0.222 1.00 33.25 C ATOM 860 CG LEU A 61 9.244 3.344 -0.924 1.00 44.13 C ATOM 861 CD1 LEU A 61 10.119 4.472 -1.450 1.00 31.05 C ATOM 862 CD2 LEU A 61 8.443 2.717 -2.056 1.00 12.13 C ATOM 0 H LEU A 61 12.496 2.644 -0.668 1.00 23.21 H new ATOM 0 HA LEU A 61 10.770 3.817 1.129 1.00 3.32 H new ATOM 0 HB2 LEU A 61 10.678 1.757 -0.977 1.00 33.25 H new ATOM 0 HB3 LEU A 61 9.430 1.557 0.237 1.00 33.25 H new ATOM 0 HG LEU A 61 8.546 3.761 -0.198 1.00 44.13 H new ATOM 0 HD11 LEU A 61 9.495 5.215 -1.947 1.00 31.05 H new ATOM 0 HD12 LEU A 61 10.649 4.939 -0.620 1.00 31.05 H new ATOM 0 HD13 LEU A 61 10.841 4.071 -2.161 1.00 31.05 H new ATOM 0 HD21 LEU A 61 7.842 3.484 -2.544 1.00 12.13 H new ATOM 0 HD22 LEU A 61 9.125 2.273 -2.782 1.00 12.13 H new ATOM 0 HD23 LEU A 61 7.788 1.944 -1.654 1.00 12.13 H new ATOM 874 N GLY A 62 11.920 0.991 2.213 1.00 31.12 N ATOM 875 CA GLY A 62 11.938 0.098 3.357 1.00 72.21 C ATOM 876 C GLY A 62 12.428 0.781 4.618 1.00 32.32 C ATOM 877 O GLY A 62 11.950 0.491 5.715 1.00 53.34 O ATOM 0 H GLY A 62 12.672 0.841 1.540 1.00 31.12 H new ATOM 0 HA2 GLY A 62 10.934 -0.292 3.525 1.00 72.21 H new ATOM 0 HA3 GLY A 62 12.579 -0.756 3.137 1.00 72.21 H new ATOM 881 N ALA A 63 13.386 1.689 4.464 1.00 74.04 N ATOM 882 CA ALA A 63 13.940 2.415 5.599 1.00 4.12 C ATOM 883 C ALA A 63 13.011 3.542 6.037 1.00 44.31 C ATOM 884 O ALA A 63 13.037 3.968 7.193 1.00 54.15 O ATOM 885 CB ALA A 63 15.315 2.966 5.252 1.00 5.43 C ATOM 0 H ALA A 63 13.794 1.939 3.563 1.00 74.04 H new ATOM 0 HA ALA A 63 14.039 1.718 6.431 1.00 4.12 H new ATOM 0 HB1 ALA A 63 15.717 3.506 6.109 1.00 5.43 H new ATOM 0 HB2 ALA A 63 15.983 2.143 4.996 1.00 5.43 H new ATOM 0 HB3 ALA A 63 15.232 3.644 4.402 1.00 5.43 H new ATOM 891 N LEU A 64 12.193 4.023 5.107 1.00 31.44 N ATOM 892 CA LEU A 64 11.255 5.102 5.397 1.00 23.03 C ATOM 893 C LEU A 64 9.906 4.546 5.841 1.00 12.51 C ATOM 894 O LEU A 64 8.940 5.293 6.005 1.00 61.30 O ATOM 895 CB LEU A 64 11.074 5.991 4.166 1.00 73.23 C ATOM 896 CG LEU A 64 11.948 7.244 4.108 1.00 53.22 C ATOM 897 CD1 LEU A 64 12.261 7.610 2.665 1.00 1.34 C ATOM 898 CD2 LEU A 64 11.265 8.404 4.818 1.00 74.10 C ATOM 0 H LEU A 64 12.160 3.683 4.146 1.00 31.44 H new ATOM 0 HA LEU A 64 11.666 5.699 6.211 1.00 23.03 H new ATOM 0 HB2 LEU A 64 11.274 5.392 3.278 1.00 73.23 H new ATOM 0 HB3 LEU A 64 10.029 6.298 4.115 1.00 73.23 H new ATOM 0 HG LEU A 64 12.887 7.033 4.620 1.00 53.22 H new ATOM 0 HD11 LEU A 64 12.884 8.504 2.643 1.00 1.34 H new ATOM 0 HD12 LEU A 64 12.792 6.786 2.188 1.00 1.34 H new ATOM 0 HD13 LEU A 64 11.332 7.802 2.129 1.00 1.34 H new ATOM 0 HD21 LEU A 64 11.901 9.287 4.767 1.00 74.10 H new ATOM 0 HD22 LEU A 64 10.311 8.615 4.335 1.00 74.10 H new ATOM 0 HD23 LEU A 64 11.093 8.141 5.862 1.00 74.10 H new ATOM 910 N ILE A 65 9.847 3.233 6.036 1.00 44.44 N ATOM 911 CA ILE A 65 8.617 2.579 6.464 1.00 43.12 C ATOM 912 C ILE A 65 8.106 3.172 7.772 1.00 54.50 C ATOM 913 O ILE A 65 8.883 3.462 8.682 1.00 41.13 O ATOM 914 CB ILE A 65 8.820 1.063 6.645 1.00 13.23 C ATOM 915 CG1 ILE A 65 9.050 0.391 5.290 1.00 52.41 C ATOM 916 CG2 ILE A 65 7.619 0.449 7.350 1.00 43.11 C ATOM 917 CD1 ILE A 65 9.326 -1.092 5.390 1.00 30.41 C ATOM 0 H ILE A 65 10.637 2.601 5.904 1.00 44.44 H new ATOM 0 HA ILE A 65 7.880 2.748 5.679 1.00 43.12 H new ATOM 0 HB ILE A 65 9.703 0.901 7.264 1.00 13.23 H new ATOM 0 HG12 ILE A 65 8.173 0.547 4.662 1.00 52.41 H new ATOM 0 HG13 ILE A 65 9.889 0.876 4.791 1.00 52.41 H new ATOM 0 HG21 ILE A 65 7.777 -0.623 7.471 1.00 43.11 H new ATOM 0 HG22 ILE A 65 7.497 0.911 8.330 1.00 43.11 H new ATOM 0 HG23 ILE A 65 6.722 0.619 6.755 1.00 43.11 H new ATOM 0 HD11 ILE A 65 9.479 -1.502 4.392 1.00 30.41 H new ATOM 0 HD12 ILE A 65 10.221 -1.256 5.991 1.00 30.41 H new ATOM 0 HD13 ILE A 65 8.477 -1.589 5.860 1.00 30.41 H new ATOM 929 N LYS A 66 6.792 3.350 7.861 1.00 72.21 N ATOM 930 CA LYS A 66 6.174 3.906 9.059 1.00 74.43 C ATOM 931 C LYS A 66 5.092 2.973 9.596 1.00 44.23 C ATOM 932 O LYS A 66 4.447 3.270 10.601 1.00 12.20 O ATOM 933 CB LYS A 66 5.572 5.280 8.756 1.00 5.14 C ATOM 934 CG LYS A 66 6.560 6.252 8.133 1.00 34.05 C ATOM 935 CD LYS A 66 5.848 7.378 7.403 1.00 53.13 C ATOM 936 CE LYS A 66 5.224 6.893 6.103 1.00 31.53 C ATOM 937 NZ LYS A 66 5.431 7.862 4.992 1.00 11.33 N ATOM 0 H LYS A 66 6.134 3.117 7.117 1.00 72.21 H new ATOM 0 HA LYS A 66 6.947 4.014 9.820 1.00 74.43 H new ATOM 0 HB2 LYS A 66 4.724 5.156 8.083 1.00 5.14 H new ATOM 0 HB3 LYS A 66 5.185 5.710 9.680 1.00 5.14 H new ATOM 0 HG2 LYS A 66 7.201 6.669 8.910 1.00 34.05 H new ATOM 0 HG3 LYS A 66 7.208 5.718 7.437 1.00 34.05 H new ATOM 0 HD2 LYS A 66 5.074 7.797 8.045 1.00 53.13 H new ATOM 0 HD3 LYS A 66 6.555 8.180 7.191 1.00 53.13 H new ATOM 0 HE2 LYS A 66 5.656 5.930 5.830 1.00 31.53 H new ATOM 0 HE3 LYS A 66 4.156 6.733 6.251 1.00 31.53 H new ATOM 0 HZ1 LYS A 66 4.692 7.728 4.273 1.00 11.33 H new ATOM 0 HZ2 LYS A 66 5.381 8.832 5.364 1.00 11.33 H new ATOM 0 HZ3 LYS A 66 6.365 7.703 4.562 1.00 11.33 H new ATOM 951 N ARG A 67 4.902 1.845 8.920 1.00 34.21 N ATOM 952 CA ARG A 67 3.899 0.869 9.330 1.00 12.11 C ATOM 953 C ARG A 67 4.559 -0.376 9.916 1.00 50.33 C ATOM 954 O ARG A 67 3.894 -1.375 10.185 1.00 30.11 O ATOM 955 CB ARG A 67 3.018 0.481 8.141 1.00 21.10 C ATOM 956 CG ARG A 67 2.008 1.550 7.757 1.00 62.35 C ATOM 957 CD ARG A 67 2.639 2.624 6.885 1.00 51.23 C ATOM 958 NE ARG A 67 2.128 2.589 5.517 1.00 12.10 N ATOM 959 CZ ARG A 67 2.271 3.588 4.653 1.00 14.12 C ATOM 960 NH1 ARG A 67 2.906 4.695 5.013 1.00 30.45 N ATOM 961 NH2 ARG A 67 1.778 3.481 3.426 1.00 53.21 N ATOM 0 H ARG A 67 5.429 1.584 8.086 1.00 34.21 H new ATOM 0 HA ARG A 67 3.277 1.326 10.100 1.00 12.11 H new ATOM 0 HB2 ARG A 67 3.654 0.269 7.282 1.00 21.10 H new ATOM 0 HB3 ARG A 67 2.486 -0.440 8.379 1.00 21.10 H new ATOM 0 HG2 ARG A 67 1.175 1.091 7.225 1.00 62.35 H new ATOM 0 HG3 ARG A 67 1.598 2.006 8.658 1.00 62.35 H new ATOM 0 HD2 ARG A 67 2.444 3.604 7.320 1.00 51.23 H new ATOM 0 HD3 ARG A 67 3.721 2.491 6.871 1.00 51.23 H new ATOM 0 HE ARG A 67 1.634 1.752 5.208 1.00 12.10 H new ATOM 0 HH11 ARG A 67 3.286 4.781 5.956 1.00 30.45 H new ATOM 0 HH12 ARG A 67 3.014 5.460 4.347 1.00 30.45 H new ATOM 0 HH21 ARG A 67 1.289 2.631 3.145 1.00 53.21 H new ATOM 0 HH22 ARG A 67 1.888 4.249 2.763 1.00 53.21 H new ATOM 975 N GLY A 68 5.873 -0.307 10.109 1.00 33.35 N ATOM 976 CA GLY A 68 6.601 -1.435 10.661 1.00 50.11 C ATOM 977 C GLY A 68 7.591 -1.019 11.731 1.00 51.43 C ATOM 978 O GLY A 68 7.198 -0.603 12.821 1.00 24.51 O ATOM 0 H GLY A 68 6.446 0.509 9.893 1.00 33.35 H new ATOM 0 HA2 GLY A 68 5.893 -2.149 11.083 1.00 50.11 H new ATOM 0 HA3 GLY A 68 7.132 -1.948 9.859 1.00 50.11 H new TER 982 GLY A 68