USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 474 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 23 GLN : amide:sc= -1.85! C(o=-1.8!,f=-2.3!) USER MOD Set 1.2: A 35 TYR OH : rot 100:sc= 0 USER MOD Set 2.1: A 8 GLN : amide:sc= -0.452 X(o=-0.45,f=-0.38) USER MOD Set 2.2: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.898 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 160:sc= -0.0806 (180deg=-0.522) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -2.48 K(o=-2.5,f=-4.8!) USER MOD Single : A 37 GLN : amide:sc= -0.985 K(o=-0.99,f=-3.5!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0123 X(o=-0.012,f=-0.19) USER MOD Single : A 49 MET CE :methyl -162:sc= -2.34! (180deg=-3.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.938 K(o=-0.94,f=0.52) USER MOD Single : A 57 THR OG1 : rot -34:sc= 0.397 USER MOD Single : A 60 ASN : amide:sc= -4.09! C(o=-4.1!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -13.993 -4.691 1.872 1.00 0.00 N ATOM 54 CA LEU A 4 -13.070 -5.606 2.538 1.00 0.00 C ATOM 55 C LEU A 4 -13.530 -5.913 3.962 1.00 0.00 C ATOM 56 O LEU A 4 -13.829 -7.061 4.292 1.00 0.00 O ATOM 57 CB LEU A 4 -11.657 -5.016 2.560 1.00 0.00 C ATOM 58 CG LEU A 4 -11.579 -3.511 2.842 1.00 0.00 C ATOM 59 CD1 LEU A 4 -10.930 -3.251 4.193 1.00 0.00 C ATOM 60 CD2 LEU A 4 -10.814 -2.798 1.738 1.00 0.00 C ATOM 0 HA LEU A 4 -13.058 -6.539 1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.074 -5.541 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.184 -5.214 1.598 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.595 -3.116 2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.884 -2.177 4.374 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.519 -3.726 4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.921 -3.663 4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.770 -1.731 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.802 -3.199 1.679 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.321 -2.952 0.786 1.00 0.00 H new ATOM 72 N ASP A 5 -13.582 -4.882 4.800 1.00 0.00 N ATOM 73 CA ASP A 5 -14.005 -5.038 6.189 1.00 0.00 C ATOM 74 C ASP A 5 -13.798 -3.740 6.965 1.00 0.00 C ATOM 75 O ASP A 5 -13.179 -2.800 6.465 1.00 0.00 O ATOM 76 CB ASP A 5 -13.230 -6.177 6.861 1.00 0.00 C ATOM 77 CG ASP A 5 -14.065 -7.434 7.013 1.00 0.00 C ATOM 78 OD1 ASP A 5 -15.128 -7.523 6.365 1.00 0.00 O ATOM 79 OD2 ASP A 5 -13.653 -8.331 7.779 1.00 0.00 O ATOM 0 H ASP A 5 -13.336 -3.927 4.541 1.00 0.00 H new ATOM 0 HA ASP A 5 -15.067 -5.282 6.194 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.341 -6.404 6.273 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.888 -5.850 7.843 1.00 0.00 H new ATOM 84 N PRO A 6 -14.318 -3.668 8.202 1.00 0.00 N ATOM 85 CA PRO A 6 -14.193 -2.481 9.046 1.00 0.00 C ATOM 86 C PRO A 6 -12.897 -2.465 9.853 1.00 0.00 C ATOM 87 O PRO A 6 -12.887 -2.058 11.015 1.00 0.00 O ATOM 88 CB PRO A 6 -15.396 -2.613 9.973 1.00 0.00 C ATOM 89 CG PRO A 6 -15.573 -4.085 10.148 1.00 0.00 C ATOM 90 CD PRO A 6 -15.079 -4.736 8.877 1.00 0.00 C ATOM 0 HA PRO A 6 -14.166 -1.559 8.465 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.218 -2.118 10.928 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -16.284 -2.155 9.538 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.010 -4.443 11.010 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -16.620 -4.330 10.327 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.450 -5.601 9.090 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.907 -5.087 8.261 1.00 0.00 H new ATOM 98 N VAL A 7 -11.805 -2.906 9.234 1.00 0.00 N ATOM 99 CA VAL A 7 -10.508 -2.938 9.901 1.00 0.00 C ATOM 100 C VAL A 7 -9.371 -3.030 8.890 1.00 0.00 C ATOM 101 O VAL A 7 -8.366 -2.329 9.009 1.00 0.00 O ATOM 102 CB VAL A 7 -10.404 -4.125 10.880 1.00 0.00 C ATOM 103 CG1 VAL A 7 -11.160 -3.827 12.166 1.00 0.00 C ATOM 104 CG2 VAL A 7 -10.921 -5.400 10.231 1.00 0.00 C ATOM 0 H VAL A 7 -11.793 -3.246 8.272 1.00 0.00 H new ATOM 0 HA VAL A 7 -10.421 -2.007 10.461 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.354 -4.273 11.131 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.075 -4.677 12.844 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.737 -2.941 12.640 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.211 -3.649 11.937 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.840 -6.226 10.937 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.965 -5.266 9.947 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.329 -5.622 9.343 1.00 0.00 H new ATOM 114 N GLN A 8 -9.534 -3.898 7.897 1.00 0.00 N ATOM 115 CA GLN A 8 -8.517 -4.078 6.867 1.00 0.00 C ATOM 116 C GLN A 8 -8.191 -2.752 6.186 1.00 0.00 C ATOM 117 O GLN A 8 -7.051 -2.508 5.793 1.00 0.00 O ATOM 118 CB GLN A 8 -8.985 -5.100 5.829 1.00 0.00 C ATOM 119 CG GLN A 8 -8.626 -6.534 6.180 1.00 0.00 C ATOM 120 CD GLN A 8 -7.743 -7.188 5.136 1.00 0.00 C ATOM 121 OE1 GLN A 8 -6.703 -7.764 5.457 1.00 0.00 O ATOM 122 NE2 GLN A 8 -8.154 -7.103 3.876 1.00 0.00 N ATOM 0 H GLN A 8 -10.359 -4.487 7.784 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.612 -4.450 7.347 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.066 -5.022 5.717 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.546 -4.851 4.863 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.116 -6.551 7.143 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -9.541 -7.116 6.293 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.023 -6.616 3.655 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.601 -7.525 3.130 1.00 0.00 H new ATOM 131 N LYS A 9 -9.198 -1.895 6.057 1.00 0.00 N ATOM 132 CA LYS A 9 -9.013 -0.591 5.429 1.00 0.00 C ATOM 133 C LYS A 9 -7.975 0.229 6.187 1.00 0.00 C ATOM 134 O LYS A 9 -7.304 1.086 5.611 1.00 0.00 O ATOM 135 CB LYS A 9 -10.341 0.170 5.377 1.00 0.00 C ATOM 136 CG LYS A 9 -11.136 0.097 6.669 1.00 0.00 C ATOM 137 CD LYS A 9 -12.148 1.227 6.765 1.00 0.00 C ATOM 138 CE LYS A 9 -11.466 2.585 6.788 1.00 0.00 C ATOM 139 NZ LYS A 9 -12.242 3.585 7.571 1.00 0.00 N ATOM 0 H LYS A 9 -10.149 -2.079 6.378 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.657 -0.752 4.412 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.142 1.215 5.142 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.947 -0.230 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.652 -0.861 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.456 0.143 7.519 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.832 1.177 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.747 1.104 7.667 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.469 2.483 7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.338 2.944 5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.742 4.497 7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.184 3.702 7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.342 3.256 8.552 1.00 0.00 H new ATOM 153 N LEU A 10 -7.848 -0.039 7.483 1.00 0.00 N ATOM 154 CA LEU A 10 -6.893 0.672 8.324 1.00 0.00 C ATOM 155 C LEU A 10 -5.461 0.369 7.899 1.00 0.00 C ATOM 156 O LEU A 10 -4.682 1.279 7.615 1.00 0.00 O ATOM 157 CB LEU A 10 -7.096 0.289 9.794 1.00 0.00 C ATOM 158 CG LEU A 10 -6.092 0.896 10.781 1.00 0.00 C ATOM 159 CD1 LEU A 10 -4.788 0.113 10.768 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.839 2.363 10.461 1.00 0.00 C ATOM 0 H LEU A 10 -8.396 -0.745 7.974 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.067 1.742 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.100 0.589 10.094 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.050 -0.797 9.878 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.520 0.835 11.782 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.089 0.559 11.475 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.982 -0.921 11.053 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.358 0.139 9.767 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.124 2.773 11.174 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.437 2.451 9.452 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.776 2.917 10.528 1.00 0.00 H new ATOM 172 N PHE A 11 -5.117 -0.914 7.861 1.00 0.00 N ATOM 173 CA PHE A 11 -3.773 -1.333 7.475 1.00 0.00 C ATOM 174 C PHE A 11 -3.439 -0.861 6.063 1.00 0.00 C ATOM 175 O PHE A 11 -2.275 -0.634 5.736 1.00 0.00 O ATOM 176 CB PHE A 11 -3.636 -2.860 7.592 1.00 0.00 C ATOM 177 CG PHE A 11 -3.790 -3.606 6.293 1.00 0.00 C ATOM 178 CD1 PHE A 11 -2.746 -3.661 5.382 1.00 0.00 C ATOM 179 CD2 PHE A 11 -4.975 -4.253 5.987 1.00 0.00 C ATOM 180 CE1 PHE A 11 -2.885 -4.346 4.189 1.00 0.00 C ATOM 181 CE2 PHE A 11 -5.119 -4.940 4.796 1.00 0.00 C ATOM 182 CZ PHE A 11 -4.072 -4.987 3.896 1.00 0.00 C ATOM 0 H PHE A 11 -5.748 -1.681 8.092 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.059 -0.871 8.157 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.659 -3.092 8.015 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.383 -3.226 8.296 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.814 -3.163 5.607 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.797 -4.221 6.687 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.065 -4.380 3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.049 -5.440 4.569 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.182 -5.524 2.965 1.00 0.00 H new ATOM 192 N VAL A 12 -4.464 -0.711 5.234 1.00 0.00 N ATOM 193 CA VAL A 12 -4.269 -0.261 3.864 1.00 0.00 C ATOM 194 C VAL A 12 -4.030 1.245 3.812 1.00 0.00 C ATOM 195 O VAL A 12 -3.489 1.763 2.834 1.00 0.00 O ATOM 196 CB VAL A 12 -5.478 -0.611 2.975 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.194 -0.266 1.520 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.841 -2.081 3.119 1.00 0.00 C ATOM 0 H VAL A 12 -5.435 -0.894 5.486 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.390 -0.781 3.483 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.329 -0.015 3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.060 -0.521 0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.990 0.801 1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.328 -0.831 1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.697 -2.308 2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.993 -2.696 2.819 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.094 -2.293 4.158 1.00 0.00 H new ATOM 208 N ASP A 13 -4.432 1.945 4.869 1.00 0.00 N ATOM 209 CA ASP A 13 -4.254 3.389 4.937 1.00 0.00 C ATOM 210 C ASP A 13 -3.016 3.759 5.748 1.00 0.00 C ATOM 211 O ASP A 13 -2.746 4.939 5.974 1.00 0.00 O ATOM 212 CB ASP A 13 -5.493 4.053 5.536 1.00 0.00 C ATOM 213 CG ASP A 13 -5.651 5.493 5.088 1.00 0.00 C ATOM 214 OD1 ASP A 13 -6.078 5.713 3.934 1.00 0.00 O ATOM 215 OD2 ASP A 13 -5.348 6.401 5.890 1.00 0.00 O ATOM 0 H ASP A 13 -4.882 1.535 5.688 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.113 3.754 3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.379 3.487 5.250 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.430 4.019 6.624 1.00 0.00 H new ATOM 220 N LYS A 14 -2.246 2.754 6.157 1.00 0.00 N ATOM 221 CA LYS A 14 -1.024 2.993 6.905 1.00 0.00 C ATOM 222 C LYS A 14 0.148 2.551 6.062 1.00 0.00 C ATOM 223 O LYS A 14 1.231 3.133 6.118 1.00 0.00 O ATOM 224 CB LYS A 14 -1.043 2.258 8.249 1.00 0.00 C ATOM 225 CG LYS A 14 -0.865 0.753 8.128 1.00 0.00 C ATOM 226 CD LYS A 14 -0.744 0.095 9.494 1.00 0.00 C ATOM 227 CE LYS A 14 0.702 -0.240 9.825 1.00 0.00 C ATOM 228 NZ LYS A 14 1.035 0.081 11.241 1.00 0.00 N ATOM 0 H LYS A 14 -2.450 1.770 5.982 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.936 4.056 7.127 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.252 2.658 8.883 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.988 2.463 8.752 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.713 0.327 7.592 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.026 0.537 7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.148 0.761 10.257 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.343 -0.815 9.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.881 -1.299 9.641 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.365 0.315 9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.029 -0.162 11.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.889 1.097 11.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.420 -0.468 11.875 1.00 0.00 H new ATOM 242 N ILE A 15 -0.094 1.536 5.244 1.00 0.00 N ATOM 243 CA ILE A 15 0.920 1.045 4.352 1.00 0.00 C ATOM 244 C ILE A 15 1.069 2.014 3.179 1.00 0.00 C ATOM 245 O ILE A 15 2.055 1.991 2.445 1.00 0.00 O ATOM 246 CB ILE A 15 0.579 -0.363 3.839 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.718 -0.336 3.040 1.00 0.00 C ATOM 248 CG2 ILE A 15 0.469 -1.336 5.003 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.945 -1.604 2.260 1.00 0.00 C ATOM 0 H ILE A 15 -0.986 1.044 5.187 1.00 0.00 H new ATOM 0 HA ILE A 15 1.862 0.978 4.897 1.00 0.00 H new ATOM 0 HB ILE A 15 1.381 -0.699 3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.555 -0.177 3.719 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.700 0.510 2.353 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.227 -2.329 4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.418 -1.372 5.538 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.317 -1.004 5.681 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.883 -1.530 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.124 -1.752 1.559 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.993 -2.450 2.946 1.00 0.00 H new ATOM 261 N ARG A 16 0.099 2.902 3.023 1.00 0.00 N ATOM 262 CA ARG A 16 0.179 3.893 1.972 1.00 0.00 C ATOM 263 C ARG A 16 0.926 5.113 2.494 1.00 0.00 C ATOM 264 O ARG A 16 1.059 6.119 1.797 1.00 0.00 O ATOM 265 CB ARG A 16 -1.219 4.282 1.483 1.00 0.00 C ATOM 266 CG ARG A 16 -2.051 5.007 2.528 1.00 0.00 C ATOM 267 CD ARG A 16 -3.366 5.503 1.948 1.00 0.00 C ATOM 268 NE ARG A 16 -3.773 6.781 2.528 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.150 7.933 2.294 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.092 7.973 1.493 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.586 9.049 2.862 1.00 0.00 N ATOM 0 H ARG A 16 -0.739 2.954 3.603 1.00 0.00 H new ATOM 0 HA ARG A 16 0.720 3.474 1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.123 4.918 0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.748 3.382 1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.251 4.337 3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.485 5.851 2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.268 5.610 0.868 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.144 4.760 2.126 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.582 6.790 3.149 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.753 7.118 1.053 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.619 8.859 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.399 9.024 3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.109 9.933 2.683 1.00 0.00 H new ATOM 285 N GLU A 17 1.409 5.014 3.738 1.00 0.00 N ATOM 286 CA GLU A 17 2.139 6.100 4.365 1.00 0.00 C ATOM 287 C GLU A 17 3.619 5.745 4.539 1.00 0.00 C ATOM 288 O GLU A 17 4.474 6.628 4.605 1.00 0.00 O ATOM 289 CB GLU A 17 1.485 6.441 5.710 1.00 0.00 C ATOM 290 CG GLU A 17 2.432 6.426 6.904 1.00 0.00 C ATOM 291 CD GLU A 17 3.392 7.599 6.906 1.00 0.00 C ATOM 292 OE1 GLU A 17 3.121 8.590 6.195 1.00 0.00 O ATOM 293 OE2 GLU A 17 4.416 7.528 7.618 1.00 0.00 O ATOM 0 H GLU A 17 1.302 4.186 4.324 1.00 0.00 H new ATOM 0 HA GLU A 17 2.097 6.977 3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.031 7.429 5.637 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.678 5.732 5.896 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.849 6.438 7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.001 5.496 6.899 1.00 0.00 H new ATOM 300 N TYR A 18 3.912 4.458 4.590 1.00 0.00 N ATOM 301 CA TYR A 18 5.286 3.993 4.730 1.00 0.00 C ATOM 302 C TYR A 18 5.856 3.615 3.362 1.00 0.00 C ATOM 303 O TYR A 18 7.066 3.675 3.147 1.00 0.00 O ATOM 304 CB TYR A 18 5.351 2.790 5.684 1.00 0.00 C ATOM 305 CG TYR A 18 5.052 1.495 4.982 1.00 0.00 C ATOM 306 CD1 TYR A 18 3.936 1.411 4.193 1.00 0.00 C ATOM 307 CD2 TYR A 18 5.880 0.387 5.077 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.625 0.280 3.509 1.00 0.00 C ATOM 309 CE2 TYR A 18 5.580 -0.774 4.386 1.00 0.00 C ATOM 310 CZ TYR A 18 4.446 -0.823 3.599 1.00 0.00 C ATOM 311 OH TYR A 18 4.136 -1.971 2.906 1.00 0.00 O ATOM 0 H TYR A 18 3.218 3.713 4.537 1.00 0.00 H new ATOM 0 HA TYR A 18 5.886 4.801 5.150 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.343 2.738 6.134 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.639 2.934 6.497 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.285 2.269 4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 18 6.765 0.430 5.694 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.736 0.245 2.896 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.228 -1.635 4.462 1.00 0.00 H new ATOM 0 HH TYR A 18 4.819 -2.652 3.079 1.00 0.00 H new ATOM 321 N ARG A 19 4.973 3.239 2.431 1.00 0.00 N ATOM 322 CA ARG A 19 5.396 2.875 1.087 1.00 0.00 C ATOM 323 C ARG A 19 5.539 4.135 0.257 1.00 0.00 C ATOM 324 O ARG A 19 6.379 4.222 -0.641 1.00 0.00 O ATOM 325 CB ARG A 19 4.384 1.925 0.441 1.00 0.00 C ATOM 326 CG ARG A 19 5.021 0.882 -0.464 1.00 0.00 C ATOM 327 CD ARG A 19 4.896 -0.516 0.120 1.00 0.00 C ATOM 328 NE ARG A 19 5.528 -1.523 -0.729 1.00 0.00 N ATOM 329 CZ ARG A 19 6.840 -1.752 -0.758 1.00 0.00 C ATOM 330 NH1 ARG A 19 7.661 -1.048 0.013 1.00 0.00 N ATOM 331 NH2 ARG A 19 7.332 -2.687 -1.559 1.00 0.00 N ATOM 0 H ARG A 19 3.967 3.181 2.588 1.00 0.00 H new ATOM 0 HA ARG A 19 6.355 2.359 1.139 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.821 1.419 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.669 2.509 -0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.546 0.911 -1.445 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.074 1.122 -0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.353 -0.538 1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.842 -0.761 0.250 1.00 0.00 H new ATOM 0 HE ARG A 19 4.929 -2.084 -1.335 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.288 -0.328 0.631 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.665 -1.228 -0.013 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.706 -3.231 -2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.337 -2.862 -1.581 1.00 0.00 H new ATOM 345 N THR A 20 4.719 5.121 0.593 1.00 0.00 N ATOM 346 CA THR A 20 4.738 6.409 -0.075 1.00 0.00 C ATOM 347 C THR A 20 6.117 7.047 0.057 1.00 0.00 C ATOM 348 O THR A 20 6.595 7.717 -0.858 1.00 0.00 O ATOM 349 CB THR A 20 3.685 7.310 0.563 1.00 0.00 C ATOM 350 OG1 THR A 20 3.967 8.679 0.328 1.00 0.00 O ATOM 351 CG2 THR A 20 3.593 7.098 2.047 1.00 0.00 C ATOM 0 H THR A 20 4.024 5.048 1.336 1.00 0.00 H new ATOM 0 HA THR A 20 4.518 6.276 -1.134 1.00 0.00 H new ATOM 0 HB THR A 20 2.736 7.041 0.100 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.275 9.232 0.747 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.832 7.759 2.462 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.324 6.061 2.250 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.556 7.320 2.507 1.00 0.00 H new ATOM 359 N LYS A 21 6.752 6.831 1.210 1.00 0.00 N ATOM 360 CA LYS A 21 8.077 7.384 1.463 1.00 0.00 C ATOM 361 C LYS A 21 9.109 6.765 0.524 1.00 0.00 C ATOM 362 O LYS A 21 9.851 7.475 -0.153 1.00 0.00 O ATOM 363 CB LYS A 21 8.482 7.144 2.918 1.00 0.00 C ATOM 364 CG LYS A 21 8.240 8.342 3.822 1.00 0.00 C ATOM 365 CD LYS A 21 6.926 8.214 4.576 1.00 0.00 C ATOM 366 CE LYS A 21 7.013 7.163 5.671 1.00 0.00 C ATOM 367 NZ LYS A 21 8.025 7.520 6.704 1.00 0.00 N ATOM 0 H LYS A 21 6.370 6.279 1.978 1.00 0.00 H new ATOM 0 HA LYS A 21 8.040 8.457 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.927 6.289 3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.539 6.880 2.954 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.061 8.435 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.231 9.254 3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.661 9.176 5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.130 7.951 3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.037 7.049 6.143 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.269 6.200 5.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.831 6.991 7.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.975 7.279 6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.977 8.540 6.899 1.00 0.00 H new ATOM 381 N ARG A 22 9.147 5.436 0.489 1.00 0.00 N ATOM 382 CA ARG A 22 10.085 4.721 -0.368 1.00 0.00 C ATOM 383 C ARG A 22 9.813 5.018 -1.840 1.00 0.00 C ATOM 384 O ARG A 22 10.720 4.966 -2.671 1.00 0.00 O ATOM 385 CB ARG A 22 9.994 3.216 -0.114 1.00 0.00 C ATOM 386 CG ARG A 22 10.465 2.803 1.270 1.00 0.00 C ATOM 387 CD ARG A 22 10.154 1.341 1.552 1.00 0.00 C ATOM 388 NE ARG A 22 10.718 0.456 0.536 1.00 0.00 N ATOM 389 CZ ARG A 22 11.996 0.087 0.502 1.00 0.00 C ATOM 390 NH1 ARG A 22 12.846 0.524 1.423 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.426 -0.722 -0.457 1.00 0.00 N ATOM 0 H ARG A 22 8.539 4.834 1.044 1.00 0.00 H new ATOM 0 HA ARG A 22 11.092 5.063 -0.127 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.961 2.895 -0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.589 2.693 -0.862 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.539 2.971 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.984 3.430 2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.550 1.068 2.530 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.074 1.202 1.595 1.00 0.00 H new ATOM 0 HE ARG A 22 10.096 0.100 -0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.521 1.147 2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.824 0.237 1.391 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.777 -1.061 -1.168 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.405 -1.005 -0.484 1.00 0.00 H new ATOM 405 N GLN A 23 8.560 5.329 -2.154 1.00 0.00 N ATOM 406 CA GLN A 23 8.167 5.636 -3.526 1.00 0.00 C ATOM 407 C GLN A 23 8.983 6.802 -4.084 1.00 0.00 C ATOM 408 O GLN A 23 9.102 6.961 -5.299 1.00 0.00 O ATOM 409 CB GLN A 23 6.668 5.955 -3.583 1.00 0.00 C ATOM 410 CG GLN A 23 6.233 6.678 -4.848 1.00 0.00 C ATOM 411 CD GLN A 23 6.407 8.181 -4.746 1.00 0.00 C ATOM 412 OE1 GLN A 23 7.045 8.803 -5.594 1.00 0.00 O ATOM 413 NE2 GLN A 23 5.838 8.773 -3.702 1.00 0.00 N ATOM 0 H GLN A 23 7.798 5.375 -1.477 1.00 0.00 H new ATOM 0 HA GLN A 23 8.368 4.761 -4.144 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.106 5.025 -3.498 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.405 6.566 -2.720 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.811 6.305 -5.693 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.187 6.449 -5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.318 8.218 -3.022 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.921 9.782 -3.580 1.00 0.00 H new ATOM 422 N THR A 24 9.544 7.618 -3.193 1.00 0.00 N ATOM 423 CA THR A 24 10.345 8.766 -3.606 1.00 0.00 C ATOM 424 C THR A 24 11.450 8.346 -4.572 1.00 0.00 C ATOM 425 O THR A 24 12.509 7.876 -4.157 1.00 0.00 O ATOM 426 CB THR A 24 10.955 9.456 -2.383 1.00 0.00 C ATOM 427 OG1 THR A 24 11.679 10.610 -2.768 1.00 0.00 O ATOM 428 CG2 THR A 24 11.895 8.566 -1.598 1.00 0.00 C ATOM 0 H THR A 24 9.458 7.505 -2.183 1.00 0.00 H new ATOM 0 HA THR A 24 9.688 9.467 -4.121 1.00 0.00 H new ATOM 0 HB THR A 24 10.109 9.714 -1.746 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.060 11.038 -1.973 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.291 9.118 -0.745 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.354 7.689 -1.243 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.718 8.250 -2.240 1.00 0.00 H new ATOM 436 N SER A 25 11.194 8.519 -5.866 1.00 0.00 N ATOM 437 CA SER A 25 12.163 8.159 -6.894 1.00 0.00 C ATOM 438 C SER A 25 12.428 6.656 -6.891 1.00 0.00 C ATOM 439 O SER A 25 12.757 6.076 -5.856 1.00 0.00 O ATOM 440 CB SER A 25 13.474 8.920 -6.681 1.00 0.00 C ATOM 441 OG SER A 25 14.271 8.900 -7.852 1.00 0.00 O ATOM 0 H SER A 25 10.322 8.907 -6.227 1.00 0.00 H new ATOM 0 HA SER A 25 11.745 8.434 -7.862 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.258 9.951 -6.402 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.026 8.475 -5.854 1.00 0.00 H new ATOM 0 HG SER A 25 15.102 9.394 -7.691 1.00 0.00 H new ATOM 447 N GLY A 26 12.281 6.033 -8.054 1.00 0.00 N ATOM 448 CA GLY A 26 12.508 4.603 -8.164 1.00 0.00 C ATOM 449 C GLY A 26 11.427 3.792 -7.477 1.00 0.00 C ATOM 450 O GLY A 26 11.555 3.440 -6.305 1.00 0.00 O ATOM 0 H GLY A 26 12.009 6.492 -8.923 1.00 0.00 H new ATOM 0 HA2 GLY A 26 12.553 4.325 -9.217 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.476 4.357 -7.727 1.00 0.00 H new ATOM 454 N GLY A 27 10.358 3.495 -8.208 1.00 0.00 N ATOM 455 CA GLY A 27 9.266 2.722 -7.646 1.00 0.00 C ATOM 456 C GLY A 27 8.079 2.623 -8.588 1.00 0.00 C ATOM 457 O GLY A 27 8.258 2.507 -9.801 1.00 0.00 O ATOM 0 H GLY A 27 10.228 3.776 -9.180 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.620 1.719 -7.406 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.946 3.179 -6.710 1.00 0.00 H new ATOM 461 N PRO A 28 6.844 2.668 -8.057 1.00 0.00 N ATOM 462 CA PRO A 28 5.630 2.581 -8.876 1.00 0.00 C ATOM 463 C PRO A 28 5.406 3.836 -9.712 1.00 0.00 C ATOM 464 O PRO A 28 5.091 4.897 -9.175 1.00 0.00 O ATOM 465 CB PRO A 28 4.515 2.426 -7.839 1.00 0.00 C ATOM 466 CG PRO A 28 5.053 3.076 -6.613 1.00 0.00 C ATOM 467 CD PRO A 28 6.533 2.807 -6.622 1.00 0.00 C ATOM 0 HA PRO A 28 5.680 1.764 -9.595 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.594 2.906 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.281 1.376 -7.662 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.850 4.147 -6.617 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.587 2.667 -5.717 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.093 3.624 -6.166 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.781 1.902 -6.067 1.00 0.00 H new ATOM 475 N VAL A 29 5.576 3.703 -11.028 1.00 0.00 N ATOM 476 CA VAL A 29 5.397 4.819 -11.960 1.00 0.00 C ATOM 477 C VAL A 29 6.121 6.077 -11.486 1.00 0.00 C ATOM 478 O VAL A 29 6.733 6.091 -10.419 1.00 0.00 O ATOM 479 CB VAL A 29 3.903 5.144 -12.183 1.00 0.00 C ATOM 480 CG1 VAL A 29 3.161 3.916 -12.687 1.00 0.00 C ATOM 481 CG2 VAL A 29 3.252 5.677 -10.911 1.00 0.00 C ATOM 0 H VAL A 29 5.840 2.826 -11.476 1.00 0.00 H new ATOM 0 HA VAL A 29 5.834 4.498 -12.906 1.00 0.00 H new ATOM 0 HB VAL A 29 3.842 5.926 -12.940 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.110 4.163 -12.839 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.597 3.589 -13.631 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.243 3.114 -11.953 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.202 5.895 -11.104 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.328 4.929 -10.122 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.760 6.589 -10.597 1.00 0.00 H new ATOM 491 N ASP A 30 6.039 7.140 -12.283 1.00 0.00 N ATOM 492 CA ASP A 30 6.676 8.403 -11.925 1.00 0.00 C ATOM 493 C ASP A 30 6.217 8.827 -10.536 1.00 0.00 C ATOM 494 O ASP A 30 6.973 9.419 -9.766 1.00 0.00 O ATOM 495 CB ASP A 30 6.334 9.487 -12.949 1.00 0.00 C ATOM 496 CG ASP A 30 7.339 10.622 -12.946 1.00 0.00 C ATOM 497 OD1 ASP A 30 8.548 10.344 -12.808 1.00 0.00 O ATOM 498 OD2 ASP A 30 6.916 11.789 -13.082 1.00 0.00 O ATOM 0 H ASP A 30 5.542 7.152 -13.174 1.00 0.00 H new ATOM 0 HA ASP A 30 7.757 8.267 -11.922 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.294 9.044 -13.944 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.341 9.884 -12.736 1.00 0.00 H new ATOM 503 N ALA A 31 4.967 8.496 -10.227 1.00 0.00 N ATOM 504 CA ALA A 31 4.380 8.808 -8.936 1.00 0.00 C ATOM 505 C ALA A 31 4.408 10.303 -8.653 1.00 0.00 C ATOM 506 O ALA A 31 4.635 10.724 -7.519 1.00 0.00 O ATOM 507 CB ALA A 31 5.097 8.043 -7.836 1.00 0.00 C ATOM 0 H ALA A 31 4.338 8.006 -10.864 1.00 0.00 H new ATOM 0 HA ALA A 31 3.335 8.499 -8.960 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.648 8.285 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.007 6.972 -8.019 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.151 8.322 -7.826 1.00 0.00 H new ATOM 513 N GLY A 32 4.159 11.101 -9.685 1.00 0.00 N ATOM 514 CA GLY A 32 4.143 12.539 -9.509 1.00 0.00 C ATOM 515 C GLY A 32 3.088 12.959 -8.508 1.00 0.00 C ATOM 516 O GLY A 32 2.621 12.137 -7.723 1.00 0.00 O ATOM 0 H GLY A 32 3.969 10.780 -10.634 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.123 12.877 -9.171 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.952 13.023 -10.467 1.00 0.00 H new ATOM 520 N PRO A 33 2.680 14.234 -8.502 1.00 0.00 N ATOM 521 CA PRO A 33 1.668 14.721 -7.574 1.00 0.00 C ATOM 522 C PRO A 33 0.249 14.497 -8.085 1.00 0.00 C ATOM 523 O PRO A 33 -0.587 15.398 -8.029 1.00 0.00 O ATOM 524 CB PRO A 33 1.983 16.211 -7.496 1.00 0.00 C ATOM 525 CG PRO A 33 2.511 16.552 -8.851 1.00 0.00 C ATOM 526 CD PRO A 33 3.170 15.303 -9.391 1.00 0.00 C ATOM 0 HA PRO A 33 1.699 14.204 -6.615 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.093 16.793 -7.259 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.718 16.421 -6.719 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.706 16.879 -9.509 1.00 0.00 H new ATOM 0 HG3 PRO A 33 3.227 17.372 -8.792 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.890 15.120 -10.429 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.257 15.380 -9.363 1.00 0.00 H new ATOM 534 N GLU A 34 -0.023 13.291 -8.579 1.00 0.00 N ATOM 535 CA GLU A 34 -1.348 12.967 -9.088 1.00 0.00 C ATOM 536 C GLU A 34 -1.475 11.480 -9.398 1.00 0.00 C ATOM 537 O GLU A 34 -1.590 11.079 -10.556 1.00 0.00 O ATOM 538 CB GLU A 34 -1.656 13.794 -10.338 1.00 0.00 C ATOM 539 CG GLU A 34 -3.136 13.855 -10.677 1.00 0.00 C ATOM 540 CD GLU A 34 -3.846 15.004 -9.987 1.00 0.00 C ATOM 541 OE1 GLU A 34 -4.117 14.891 -8.773 1.00 0.00 O ATOM 542 OE2 GLU A 34 -4.129 16.017 -10.660 1.00 0.00 O ATOM 0 H GLU A 34 0.653 12.529 -8.636 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.072 13.213 -8.311 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.283 14.808 -10.194 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -1.115 13.372 -11.185 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.254 13.955 -11.756 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.609 12.916 -10.391 1.00 0.00 H new ATOM 549 N TYR A 35 -1.459 10.668 -8.348 1.00 0.00 N ATOM 550 CA TYR A 35 -1.579 9.224 -8.490 1.00 0.00 C ATOM 551 C TYR A 35 -2.472 8.647 -7.394 1.00 0.00 C ATOM 552 O TYR A 35 -3.596 8.231 -7.671 1.00 0.00 O ATOM 553 CB TYR A 35 -0.196 8.562 -8.476 1.00 0.00 C ATOM 554 CG TYR A 35 0.633 8.883 -7.259 1.00 0.00 C ATOM 555 CD1 TYR A 35 0.924 10.195 -6.914 1.00 0.00 C ATOM 556 CD2 TYR A 35 1.114 7.869 -6.448 1.00 0.00 C ATOM 557 CE1 TYR A 35 1.672 10.487 -5.794 1.00 0.00 C ATOM 558 CE2 TYR A 35 1.862 8.150 -5.325 1.00 0.00 C ATOM 559 CZ TYR A 35 2.139 9.461 -5.000 1.00 0.00 C ATOM 560 OH TYR A 35 2.886 9.747 -3.880 1.00 0.00 O ATOM 0 H TYR A 35 -1.364 10.988 -7.384 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.045 9.011 -9.452 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.323 7.481 -8.540 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.351 8.872 -9.366 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.558 11.001 -7.533 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.899 6.841 -6.700 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.891 11.513 -5.540 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.229 7.347 -4.703 1.00 0.00 H new ATOM 0 HH TYR A 35 2.315 9.698 -3.085 1.00 0.00 H new ATOM 570 N GLN A 36 -1.969 8.616 -6.151 1.00 0.00 N ATOM 571 CA GLN A 36 -2.717 8.067 -5.010 1.00 0.00 C ATOM 572 C GLN A 36 -3.571 6.879 -5.434 1.00 0.00 C ATOM 573 O GLN A 36 -4.638 6.612 -4.881 1.00 0.00 O ATOM 574 CB GLN A 36 -3.593 9.129 -4.372 1.00 0.00 C ATOM 575 CG GLN A 36 -2.888 10.458 -4.151 1.00 0.00 C ATOM 576 CD GLN A 36 -2.798 11.288 -5.417 1.00 0.00 C ATOM 577 OE1 GLN A 36 -3.588 11.113 -6.345 1.00 0.00 O ATOM 578 NE2 GLN A 36 -1.830 12.196 -5.461 1.00 0.00 N ATOM 0 H GLN A 36 -1.042 8.967 -5.910 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.987 7.727 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.466 9.293 -5.003 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.957 8.758 -3.414 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.420 11.025 -3.387 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.884 10.273 -3.770 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.198 12.306 -4.668 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.719 12.783 -6.288 1.00 0.00 H new ATOM 587 N GLN A 37 -3.057 6.182 -6.420 1.00 0.00 N ATOM 588 CA GLN A 37 -3.679 5.004 -6.988 1.00 0.00 C ATOM 589 C GLN A 37 -2.564 4.123 -7.507 1.00 0.00 C ATOM 590 O GLN A 37 -2.621 2.896 -7.425 1.00 0.00 O ATOM 591 CB GLN A 37 -4.643 5.381 -8.116 1.00 0.00 C ATOM 592 CG GLN A 37 -3.965 6.032 -9.312 1.00 0.00 C ATOM 593 CD GLN A 37 -4.839 7.074 -9.981 1.00 0.00 C ATOM 594 OE1 GLN A 37 -4.482 8.251 -10.046 1.00 0.00 O ATOM 595 NE2 GLN A 37 -5.992 6.647 -10.482 1.00 0.00 N ATOM 0 H GLN A 37 -2.170 6.423 -6.863 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.267 4.481 -6.234 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.165 4.484 -8.450 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.398 6.062 -7.723 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.034 6.497 -8.988 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.701 5.263 -10.039 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.248 5.663 -10.406 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.622 7.303 -10.943 1.00 0.00 H new ATOM 604 N ASP A 38 -1.514 4.785 -7.995 1.00 0.00 N ATOM 605 CA ASP A 38 -0.342 4.100 -8.473 1.00 0.00 C ATOM 606 C ASP A 38 0.532 3.731 -7.276 1.00 0.00 C ATOM 607 O ASP A 38 1.431 2.898 -7.387 1.00 0.00 O ATOM 608 CB ASP A 38 0.424 4.991 -9.455 1.00 0.00 C ATOM 609 CG ASP A 38 0.585 4.342 -10.815 1.00 0.00 C ATOM 610 OD1 ASP A 38 0.709 3.100 -10.870 1.00 0.00 O ATOM 611 OD2 ASP A 38 0.587 5.075 -11.826 1.00 0.00 O ATOM 0 H ASP A 38 -1.465 5.801 -8.064 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.629 3.191 -9.001 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.101 5.939 -9.567 1.00 0.00 H new ATOM 0 HB3 ASP A 38 1.408 5.218 -9.045 1.00 0.00 H new ATOM 616 N LEU A 39 0.251 4.352 -6.115 1.00 0.00 N ATOM 617 CA LEU A 39 1.010 4.065 -4.903 1.00 0.00 C ATOM 618 C LEU A 39 0.520 2.776 -4.257 1.00 0.00 C ATOM 619 O LEU A 39 1.298 2.031 -3.661 1.00 0.00 O ATOM 620 CB LEU A 39 0.882 5.221 -3.911 1.00 0.00 C ATOM 621 CG LEU A 39 2.058 5.387 -2.943 1.00 0.00 C ATOM 622 CD1 LEU A 39 3.382 5.390 -3.696 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.900 6.664 -2.133 1.00 0.00 C ATOM 0 H LEU A 39 -0.488 5.046 -6.000 1.00 0.00 H new ATOM 0 HA LEU A 39 2.058 3.944 -5.177 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.761 6.148 -4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.029 5.080 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 39 2.061 4.540 -2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.203 5.509 -2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.498 4.448 -4.231 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.394 6.215 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.743 6.768 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.871 7.521 -2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.973 6.620 -1.561 1.00 0.00 H new ATOM 635 N ASP A 40 -0.776 2.517 -4.385 1.00 0.00 N ATOM 636 CA ASP A 40 -1.372 1.314 -3.818 1.00 0.00 C ATOM 637 C ASP A 40 -0.929 0.078 -4.594 1.00 0.00 C ATOM 638 O ASP A 40 -0.957 -1.038 -4.076 1.00 0.00 O ATOM 639 CB ASP A 40 -2.898 1.419 -3.829 1.00 0.00 C ATOM 640 CG ASP A 40 -3.536 0.696 -2.658 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.120 -0.445 -2.368 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.451 1.271 -2.033 1.00 0.00 O ATOM 0 H ASP A 40 -1.433 3.123 -4.876 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.032 1.219 -2.787 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.187 2.470 -3.805 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.281 1.004 -4.761 1.00 0.00 H new ATOM 647 N ARG A 41 -0.512 0.286 -5.839 1.00 0.00 N ATOM 648 CA ARG A 41 -0.055 -0.807 -6.684 1.00 0.00 C ATOM 649 C ARG A 41 1.248 -1.387 -6.144 1.00 0.00 C ATOM 650 O ARG A 41 1.471 -2.596 -6.200 1.00 0.00 O ATOM 651 CB ARG A 41 0.130 -0.316 -8.125 1.00 0.00 C ATOM 652 CG ARG A 41 0.927 -1.266 -9.007 1.00 0.00 C ATOM 653 CD ARG A 41 2.305 -0.707 -9.326 1.00 0.00 C ATOM 654 NE ARG A 41 3.356 -1.363 -8.549 1.00 0.00 N ATOM 655 CZ ARG A 41 4.654 -1.260 -8.824 1.00 0.00 C ATOM 656 NH1 ARG A 41 5.066 -0.532 -9.855 1.00 0.00 N ATOM 657 NH2 ARG A 41 5.542 -1.887 -8.065 1.00 0.00 N ATOM 0 H ARG A 41 -0.482 1.203 -6.284 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.808 -1.595 -6.678 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.851 -0.159 -8.573 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.631 0.652 -8.106 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.031 -2.228 -8.506 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.383 -1.446 -9.934 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.509 -0.831 -10.389 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.318 0.364 -9.122 1.00 0.00 H new ATOM 0 HE ARG A 41 3.078 -1.933 -7.750 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.386 -0.048 -10.441 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.062 -0.457 -10.061 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.230 -2.447 -7.272 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.537 -1.809 -8.274 1.00 0.00 H new ATOM 671 N GLU A 42 2.105 -0.518 -5.613 1.00 0.00 N ATOM 672 CA GLU A 42 3.380 -0.955 -5.057 1.00 0.00 C ATOM 673 C GLU A 42 3.163 -1.678 -3.734 1.00 0.00 C ATOM 674 O GLU A 42 3.738 -2.740 -3.496 1.00 0.00 O ATOM 675 CB GLU A 42 4.318 0.237 -4.861 1.00 0.00 C ATOM 676 CG GLU A 42 5.647 -0.131 -4.221 1.00 0.00 C ATOM 677 CD GLU A 42 6.423 1.084 -3.750 1.00 0.00 C ATOM 678 OE1 GLU A 42 5.783 2.084 -3.362 1.00 0.00 O ATOM 679 OE2 GLU A 42 7.671 1.036 -3.770 1.00 0.00 O ATOM 0 H GLU A 42 1.940 0.487 -5.557 1.00 0.00 H new ATOM 0 HA GLU A 42 3.842 -1.647 -5.761 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.507 0.702 -5.828 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.820 0.982 -4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.467 -0.794 -3.374 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.250 -0.687 -4.939 1.00 0.00 H new ATOM 686 N LEU A 43 2.317 -1.109 -2.884 1.00 0.00 N ATOM 687 CA LEU A 43 2.018 -1.719 -1.599 1.00 0.00 C ATOM 688 C LEU A 43 1.200 -2.982 -1.809 1.00 0.00 C ATOM 689 O LEU A 43 1.352 -3.962 -1.086 1.00 0.00 O ATOM 690 CB LEU A 43 1.269 -0.738 -0.690 1.00 0.00 C ATOM 691 CG LEU A 43 -0.156 -0.392 -1.121 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.120 -1.523 -0.787 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.603 0.905 -0.458 1.00 0.00 C ATOM 0 H LEU A 43 1.829 -0.231 -3.062 1.00 0.00 H new ATOM 0 HA LEU A 43 2.956 -1.980 -1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.233 -1.158 0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.845 0.185 -0.630 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.163 -0.256 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.126 -1.249 -1.105 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.810 -2.430 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.115 -1.700 0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.619 1.142 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.576 0.788 0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.066 1.714 -0.753 1.00 0.00 H new ATOM 705 N PHE A 44 0.343 -2.956 -2.823 1.00 0.00 N ATOM 706 CA PHE A 44 -0.486 -4.105 -3.146 1.00 0.00 C ATOM 707 C PHE A 44 0.393 -5.302 -3.506 1.00 0.00 C ATOM 708 O PHE A 44 -0.017 -6.452 -3.356 1.00 0.00 O ATOM 709 CB PHE A 44 -1.434 -3.758 -4.300 1.00 0.00 C ATOM 710 CG PHE A 44 -1.999 -4.951 -5.017 1.00 0.00 C ATOM 711 CD1 PHE A 44 -2.666 -5.946 -4.319 1.00 0.00 C ATOM 712 CD2 PHE A 44 -1.864 -5.075 -6.389 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.186 -7.043 -4.980 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.381 -6.169 -7.055 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.044 -7.155 -6.350 1.00 0.00 C ATOM 0 H PHE A 44 0.206 -2.151 -3.434 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.086 -4.371 -2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.258 -3.159 -3.911 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.900 -3.136 -5.019 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.780 -5.863 -3.248 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.348 -4.307 -6.946 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.703 -7.812 -4.426 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.267 -6.254 -8.126 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.450 -8.011 -6.868 1.00 0.00 H new ATOM 725 N LYS A 45 1.606 -5.020 -3.975 1.00 0.00 N ATOM 726 CA LYS A 45 2.541 -6.073 -4.346 1.00 0.00 C ATOM 727 C LYS A 45 3.100 -6.775 -3.109 1.00 0.00 C ATOM 728 O LYS A 45 3.736 -7.822 -3.221 1.00 0.00 O ATOM 729 CB LYS A 45 3.685 -5.495 -5.180 1.00 0.00 C ATOM 730 CG LYS A 45 3.462 -5.607 -6.681 1.00 0.00 C ATOM 731 CD LYS A 45 4.750 -5.949 -7.412 1.00 0.00 C ATOM 732 CE LYS A 45 5.813 -4.882 -7.201 1.00 0.00 C ATOM 733 NZ LYS A 45 7.171 -5.472 -7.054 1.00 0.00 N ATOM 0 H LYS A 45 1.962 -4.073 -4.106 1.00 0.00 H new ATOM 0 HA LYS A 45 2.000 -6.809 -4.941 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.820 -4.445 -4.919 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.610 -6.010 -4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.714 -6.374 -6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.065 -4.666 -7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.124 -6.911 -7.061 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.547 -6.056 -8.478 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.807 -4.192 -8.045 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.572 -4.300 -6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.866 -4.712 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.185 -6.111 -6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.412 -6.006 -7.913 1.00 0.00 H new ATOM 747 N LEU A 46 2.862 -6.200 -1.930 1.00 0.00 N ATOM 748 CA LEU A 46 3.348 -6.789 -0.693 1.00 0.00 C ATOM 749 C LEU A 46 2.456 -7.946 -0.266 1.00 0.00 C ATOM 750 O LEU A 46 2.942 -9.004 0.132 1.00 0.00 O ATOM 751 CB LEU A 46 3.428 -5.729 0.414 1.00 0.00 C ATOM 752 CG LEU A 46 2.102 -5.366 1.092 1.00 0.00 C ATOM 753 CD1 LEU A 46 1.834 -6.276 2.281 1.00 0.00 C ATOM 754 CD2 LEU A 46 2.111 -3.909 1.532 1.00 0.00 C ATOM 0 H LEU A 46 2.339 -5.333 -1.811 1.00 0.00 H new ATOM 0 HA LEU A 46 4.352 -7.177 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 46 4.120 -6.082 1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.857 -4.821 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 46 1.300 -5.507 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.888 -5.999 2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.783 -7.311 1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 46 2.639 -6.171 3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 46 1.162 -3.668 2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.926 -3.747 2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.251 -3.267 0.662 1.00 0.00 H new ATOM 766 N LYS A 47 1.146 -7.750 -0.364 1.00 0.00 N ATOM 767 CA LYS A 47 0.200 -8.791 0.006 1.00 0.00 C ATOM 768 C LYS A 47 0.460 -10.059 -0.802 1.00 0.00 C ATOM 769 O LYS A 47 0.186 -11.168 -0.344 1.00 0.00 O ATOM 770 CB LYS A 47 -1.236 -8.312 -0.211 1.00 0.00 C ATOM 771 CG LYS A 47 -2.234 -8.919 0.762 1.00 0.00 C ATOM 772 CD LYS A 47 -3.658 -8.511 0.424 1.00 0.00 C ATOM 773 CE LYS A 47 -4.061 -7.240 1.153 1.00 0.00 C ATOM 774 NZ LYS A 47 -5.539 -7.064 1.187 1.00 0.00 N ATOM 0 H LYS A 47 0.719 -6.885 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 47 0.335 -9.017 1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.266 -7.226 -0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.541 -8.554 -1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.151 -10.006 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.994 -8.601 1.777 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.748 -8.359 -0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.342 -9.317 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.675 -7.268 2.172 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.604 -6.380 0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.772 -6.186 1.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.905 -7.011 0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.974 -7.872 1.677 1.00 0.00 H new ATOM 788 N GLN A 48 1.001 -9.883 -2.005 1.00 0.00 N ATOM 789 CA GLN A 48 1.309 -11.010 -2.877 1.00 0.00 C ATOM 790 C GLN A 48 2.520 -11.775 -2.353 1.00 0.00 C ATOM 791 O GLN A 48 2.485 -12.999 -2.223 1.00 0.00 O ATOM 792 CB GLN A 48 1.574 -10.524 -4.302 1.00 0.00 C ATOM 793 CG GLN A 48 0.400 -9.783 -4.921 1.00 0.00 C ATOM 794 CD GLN A 48 0.260 -10.052 -6.407 1.00 0.00 C ATOM 795 OE1 GLN A 48 0.223 -11.203 -6.840 1.00 0.00 O ATOM 796 NE2 GLN A 48 0.180 -8.986 -7.195 1.00 0.00 N ATOM 0 H GLN A 48 1.235 -8.971 -2.397 1.00 0.00 H new ATOM 0 HA GLN A 48 0.449 -11.680 -2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.445 -9.868 -4.297 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.823 -11.380 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.519 -10.077 -4.414 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.525 -8.712 -4.759 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.215 -8.050 -6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.084 -9.103 -8.204 1.00 0.00 H new ATOM 805 N MET A 49 3.588 -11.045 -2.044 1.00 0.00 N ATOM 806 CA MET A 49 4.805 -11.658 -1.525 1.00 0.00 C ATOM 807 C MET A 49 4.535 -12.312 -0.179 1.00 0.00 C ATOM 808 O MET A 49 5.118 -13.344 0.153 1.00 0.00 O ATOM 809 CB MET A 49 5.923 -10.614 -1.395 1.00 0.00 C ATOM 810 CG MET A 49 5.696 -9.598 -0.287 1.00 0.00 C ATOM 811 SD MET A 49 7.191 -8.678 0.129 1.00 0.00 S ATOM 812 CE MET A 49 6.737 -7.027 -0.399 1.00 0.00 C ATOM 0 H MET A 49 3.635 -10.031 -2.144 1.00 0.00 H new ATOM 0 HA MET A 49 5.130 -12.425 -2.228 1.00 0.00 H new ATOM 0 HB2 MET A 49 6.867 -11.128 -1.214 1.00 0.00 H new ATOM 0 HB3 MET A 49 6.024 -10.086 -2.343 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.918 -8.899 -0.594 1.00 0.00 H new ATOM 0 HG3 MET A 49 5.331 -10.112 0.602 1.00 0.00 H new ATOM 0 HE1 MET A 49 7.636 -6.420 -0.509 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.216 -7.081 -1.355 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.082 -6.574 0.346 1.00 0.00 H new ATOM 822 N TYR A 50 3.639 -11.707 0.589 1.00 0.00 N ATOM 823 CA TYR A 50 3.276 -12.230 1.896 1.00 0.00 C ATOM 824 C TYR A 50 2.238 -13.338 1.761 1.00 0.00 C ATOM 825 O TYR A 50 2.084 -14.170 2.654 1.00 0.00 O ATOM 826 CB TYR A 50 2.752 -11.104 2.784 1.00 0.00 C ATOM 827 CG TYR A 50 3.824 -10.109 3.164 1.00 0.00 C ATOM 828 CD1 TYR A 50 4.905 -10.496 3.945 1.00 0.00 C ATOM 829 CD2 TYR A 50 3.764 -8.788 2.735 1.00 0.00 C ATOM 830 CE1 TYR A 50 5.894 -9.596 4.291 1.00 0.00 C ATOM 831 CE2 TYR A 50 4.750 -7.885 3.076 1.00 0.00 C ATOM 832 CZ TYR A 50 5.813 -8.292 3.854 1.00 0.00 C ATOM 833 OH TYR A 50 6.796 -7.394 4.195 1.00 0.00 O ATOM 0 H TYR A 50 3.150 -10.851 0.327 1.00 0.00 H new ATOM 0 HA TYR A 50 4.165 -12.655 2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.947 -10.583 2.265 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.323 -11.532 3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.974 -11.518 4.288 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.933 -8.464 2.126 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.727 -9.913 4.901 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.689 -6.862 2.734 1.00 0.00 H new ATOM 0 HH TYR A 50 6.589 -6.519 3.806 1.00 0.00 H new ATOM 843 N GLY A 51 1.539 -13.350 0.629 1.00 0.00 N ATOM 844 CA GLY A 51 0.538 -14.368 0.389 1.00 0.00 C ATOM 845 C GLY A 51 1.157 -15.663 -0.099 1.00 0.00 C ATOM 846 O GLY A 51 0.600 -16.741 0.105 1.00 0.00 O ATOM 0 H GLY A 51 1.650 -12.672 -0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.018 -14.555 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.178 -14.007 -0.349 1.00 0.00 H new ATOM 850 N LYS A 52 2.320 -15.556 -0.742 1.00 0.00 N ATOM 851 CA LYS A 52 3.017 -16.730 -1.255 1.00 0.00 C ATOM 852 C LYS A 52 4.053 -17.240 -0.252 1.00 0.00 C ATOM 853 O LYS A 52 4.779 -18.194 -0.532 1.00 0.00 O ATOM 854 CB LYS A 52 3.699 -16.401 -2.585 1.00 0.00 C ATOM 855 CG LYS A 52 3.652 -17.539 -3.590 1.00 0.00 C ATOM 856 CD LYS A 52 2.226 -17.843 -4.023 1.00 0.00 C ATOM 857 CE LYS A 52 1.902 -17.202 -5.362 1.00 0.00 C ATOM 858 NZ LYS A 52 2.010 -18.175 -6.484 1.00 0.00 N ATOM 0 H LYS A 52 2.796 -14.671 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 52 2.279 -17.516 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.223 -15.523 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.740 -16.138 -2.395 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.251 -17.279 -4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.098 -18.432 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.088 -18.922 -4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.530 -17.480 -3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.893 -16.792 -5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.581 -16.367 -5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.781 -17.699 -7.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.980 -18.548 -6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.344 -18.959 -6.329 1.00 0.00 H new ATOM 872 N ALA A 53 4.117 -16.603 0.915 1.00 0.00 N ATOM 873 CA ALA A 53 5.065 -16.999 1.951 1.00 0.00 C ATOM 874 C ALA A 53 4.351 -17.647 3.135 1.00 0.00 C ATOM 875 O ALA A 53 4.945 -18.430 3.876 1.00 0.00 O ATOM 876 CB ALA A 53 5.873 -15.796 2.415 1.00 0.00 C ATOM 0 H ALA A 53 3.524 -15.812 1.166 1.00 0.00 H new ATOM 0 HA ALA A 53 5.743 -17.737 1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.576 -16.106 3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.422 -15.379 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.200 -15.040 2.819 1.00 0.00 H new ATOM 882 N ASP A 54 3.073 -17.317 3.307 1.00 0.00 N ATOM 883 CA ASP A 54 2.276 -17.866 4.400 1.00 0.00 C ATOM 884 C ASP A 54 2.706 -17.274 5.741 1.00 0.00 C ATOM 885 O ASP A 54 3.041 -18.003 6.675 1.00 0.00 O ATOM 886 CB ASP A 54 2.396 -19.392 4.439 1.00 0.00 C ATOM 887 CG ASP A 54 1.299 -20.038 5.261 1.00 0.00 C ATOM 888 OD1 ASP A 54 0.691 -19.335 6.096 1.00 0.00 O ATOM 889 OD2 ASP A 54 1.048 -21.247 5.071 1.00 0.00 O ATOM 0 H ASP A 54 2.567 -16.671 2.702 1.00 0.00 H new ATOM 0 HA ASP A 54 1.235 -17.598 4.222 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.362 -19.782 3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 54 3.366 -19.667 4.853 1.00 0.00 H new ATOM 894 N MET A 55 2.691 -15.945 5.826 1.00 0.00 N ATOM 895 CA MET A 55 3.073 -15.240 7.049 1.00 0.00 C ATOM 896 C MET A 55 4.349 -15.822 7.655 1.00 0.00 C ATOM 897 O MET A 55 4.536 -15.799 8.871 1.00 0.00 O ATOM 898 CB MET A 55 1.936 -15.293 8.072 1.00 0.00 C ATOM 899 CG MET A 55 1.658 -16.689 8.607 1.00 0.00 C ATOM 900 SD MET A 55 0.505 -16.685 9.993 1.00 0.00 S ATOM 901 CE MET A 55 1.456 -17.569 11.227 1.00 0.00 C ATOM 0 H MET A 55 2.417 -15.332 5.058 1.00 0.00 H new ATOM 0 HA MET A 55 3.269 -14.201 6.784 1.00 0.00 H new ATOM 0 HB2 MET A 55 2.180 -14.636 8.907 1.00 0.00 H new ATOM 0 HB3 MET A 55 1.028 -14.902 7.613 1.00 0.00 H new ATOM 0 HG2 MET A 55 1.254 -17.307 7.805 1.00 0.00 H new ATOM 0 HG3 MET A 55 2.596 -17.147 8.921 1.00 0.00 H new ATOM 0 HE1 MET A 55 0.875 -17.649 12.146 1.00 0.00 H new ATOM 0 HE2 MET A 55 1.691 -18.568 10.859 1.00 0.00 H new ATOM 0 HE3 MET A 55 2.381 -17.029 11.429 1.00 0.00 H new ATOM 911 N ASN A 56 5.222 -16.342 6.800 1.00 0.00 N ATOM 912 CA ASN A 56 6.479 -16.928 7.252 1.00 0.00 C ATOM 913 C ASN A 56 7.595 -15.889 7.253 1.00 0.00 C ATOM 914 O ASN A 56 8.547 -15.986 8.028 1.00 0.00 O ATOM 915 CB ASN A 56 6.866 -18.108 6.359 1.00 0.00 C ATOM 916 CG ASN A 56 6.222 -19.406 6.803 1.00 0.00 C ATOM 917 OD1 ASN A 56 5.025 -19.453 7.089 1.00 0.00 O ATOM 918 ND2 ASN A 56 7.015 -20.470 6.866 1.00 0.00 N ATOM 0 H ASN A 56 5.083 -16.370 5.790 1.00 0.00 H new ATOM 0 HA ASN A 56 6.338 -17.284 8.273 1.00 0.00 H new ATOM 0 HB2 ASN A 56 6.573 -17.893 5.331 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.950 -18.223 6.364 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.638 -21.371 7.160 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.001 -20.386 6.620 1.00 0.00 H new ATOM 925 N THR A 57 7.472 -14.894 6.380 1.00 0.00 N ATOM 926 CA THR A 57 8.470 -13.835 6.279 1.00 0.00 C ATOM 927 C THR A 57 8.125 -12.654 7.184 1.00 0.00 C ATOM 928 O THR A 57 8.917 -11.723 7.330 1.00 0.00 O ATOM 929 CB THR A 57 8.586 -13.359 4.830 1.00 0.00 C ATOM 930 OG1 THR A 57 9.627 -12.408 4.697 1.00 0.00 O ATOM 931 CG2 THR A 57 7.315 -12.724 4.308 1.00 0.00 C ATOM 0 H THR A 57 6.690 -14.799 5.732 1.00 0.00 H new ATOM 0 HA THR A 57 9.425 -14.245 6.606 1.00 0.00 H new ATOM 0 HB THR A 57 8.793 -14.255 4.245 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.686 -11.871 5.515 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.464 -12.408 3.275 1.00 0.00 H new ATOM 0 HG22 THR A 57 6.502 -13.448 4.352 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.063 -11.858 4.920 1.00 0.00 H new ATOM 939 N PHE A 58 6.940 -12.690 7.790 1.00 0.00 N ATOM 940 CA PHE A 58 6.503 -11.615 8.672 1.00 0.00 C ATOM 941 C PHE A 58 5.273 -12.037 9.480 1.00 0.00 C ATOM 942 O PHE A 58 4.686 -13.088 9.224 1.00 0.00 O ATOM 943 CB PHE A 58 6.208 -10.352 7.851 1.00 0.00 C ATOM 944 CG PHE A 58 4.869 -10.357 7.158 1.00 0.00 C ATOM 945 CD1 PHE A 58 4.308 -11.541 6.702 1.00 0.00 C ATOM 946 CD2 PHE A 58 4.176 -9.174 6.964 1.00 0.00 C ATOM 947 CE1 PHE A 58 3.082 -11.541 6.065 1.00 0.00 C ATOM 948 CE2 PHE A 58 2.950 -9.169 6.327 1.00 0.00 C ATOM 949 CZ PHE A 58 2.402 -10.354 5.877 1.00 0.00 C ATOM 0 H PHE A 58 6.268 -13.451 7.686 1.00 0.00 H new ATOM 0 HA PHE A 58 7.305 -11.396 9.377 1.00 0.00 H new ATOM 0 HB2 PHE A 58 6.259 -9.485 8.510 1.00 0.00 H new ATOM 0 HB3 PHE A 58 6.990 -10.229 7.102 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.835 -12.472 6.846 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.599 -8.244 7.315 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.656 -12.469 5.714 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.421 -8.239 6.181 1.00 0.00 H new ATOM 0 HZ PHE A 58 1.444 -10.352 5.379 1.00 0.00 H new ATOM 959 N PRO A 59 4.869 -11.221 10.470 1.00 0.00 N ATOM 960 CA PRO A 59 3.708 -11.521 11.316 1.00 0.00 C ATOM 961 C PRO A 59 2.470 -11.888 10.506 1.00 0.00 C ATOM 962 O PRO A 59 1.916 -12.977 10.659 1.00 0.00 O ATOM 963 CB PRO A 59 3.483 -10.214 12.077 1.00 0.00 C ATOM 964 CG PRO A 59 4.832 -9.588 12.142 1.00 0.00 C ATOM 965 CD PRO A 59 5.511 -9.948 10.850 1.00 0.00 C ATOM 0 HA PRO A 59 3.885 -12.383 11.959 1.00 0.00 H new ATOM 0 HB2 PRO A 59 2.771 -9.571 11.560 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.082 -10.398 13.074 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.757 -8.507 12.256 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.396 -9.961 12.997 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.362 -9.180 10.090 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.587 -10.064 10.980 1.00 0.00 H new ATOM 973 N ASN A 60 2.041 -10.971 9.647 1.00 0.00 N ATOM 974 CA ASN A 60 0.865 -11.189 8.808 1.00 0.00 C ATOM 975 C ASN A 60 0.472 -9.903 8.094 1.00 0.00 C ATOM 976 O ASN A 60 -0.065 -9.935 6.986 1.00 0.00 O ATOM 977 CB ASN A 60 -0.314 -11.701 9.643 1.00 0.00 C ATOM 978 CG ASN A 60 -0.498 -10.922 10.931 1.00 0.00 C ATOM 979 OD1 ASN A 60 0.275 -11.070 11.877 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.529 -10.086 10.973 1.00 0.00 N ATOM 0 H ASN A 60 2.491 -10.066 9.512 1.00 0.00 H new ATOM 0 HA ASN A 60 1.119 -11.944 8.064 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.227 -11.639 9.052 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -0.158 -12.754 9.879 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.705 -9.535 11.813 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -2.145 -9.995 10.165 1.00 0.00 H new ATOM 987 N PHE A 61 0.746 -8.769 8.733 1.00 0.00 N ATOM 988 CA PHE A 61 0.422 -7.470 8.151 1.00 0.00 C ATOM 989 C PHE A 61 0.950 -6.329 9.018 1.00 0.00 C ATOM 990 O PHE A 61 0.342 -5.262 9.094 1.00 0.00 O ATOM 991 CB PHE A 61 -1.094 -7.336 7.957 1.00 0.00 C ATOM 992 CG PHE A 61 -1.849 -6.940 9.199 1.00 0.00 C ATOM 993 CD1 PHE A 61 -1.399 -7.314 10.456 1.00 0.00 C ATOM 994 CD2 PHE A 61 -3.012 -6.192 9.103 1.00 0.00 C ATOM 995 CE1 PHE A 61 -2.095 -6.950 11.593 1.00 0.00 C ATOM 996 CE2 PHE A 61 -3.712 -5.826 10.238 1.00 0.00 C ATOM 997 CZ PHE A 61 -3.253 -6.205 11.484 1.00 0.00 C ATOM 0 H PHE A 61 1.190 -8.723 9.650 1.00 0.00 H new ATOM 0 HA PHE A 61 0.909 -7.406 7.178 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.284 -6.596 7.180 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -1.487 -8.286 7.595 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.494 -7.896 10.548 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.375 -5.892 8.131 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -1.734 -7.248 12.566 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -4.617 -5.244 10.150 1.00 0.00 H new ATOM 0 HZ PHE A 61 -3.798 -5.920 12.371 1.00 0.00 H new