USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 Single : A 1 GLY N :NH3+ 137:sc= 0.00851 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 8 GLN : amide:sc= -0.498 K(o=-0.5,f=-2.9!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.52 F(o=-1.1,f=-0.52) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 28 ASN : amide:sc= -0.356 X(o=-0.36,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0205 X(o=-0.021,f=0) USER MOD Single : A 31 SER OG : rot -94:sc= 0.241 USER MOD Single : A 34 ASN : amide:sc= -0.773 X(o=-0.77,f=-0.29) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.880 -9.412 12.753 1.00 15.02 N ATOM 2 CA GLY A 1 -6.729 -9.052 11.632 1.00 21.10 C ATOM 3 C GLY A 1 -7.130 -7.591 11.653 1.00 24.43 C ATOM 4 O GLY A 1 -7.410 -7.030 12.713 1.00 53.13 O ATOM 0 H1 GLY A 1 -6.187 -10.327 13.141 1.00 15.02 H new ATOM 0 H2 GLY A 1 -4.894 -9.486 12.432 1.00 15.02 H new ATOM 0 H3 GLY A 1 -5.950 -8.682 13.490 1.00 15.02 H new ATOM 0 HA2 GLY A 1 -6.206 -9.268 10.700 1.00 21.10 H new ATOM 0 HA3 GLY A 1 -7.626 -9.672 11.646 1.00 21.10 H new ATOM 8 N THR A 2 -7.156 -6.969 10.478 1.00 60.50 N ATOM 9 CA THR A 2 -7.522 -5.562 10.366 1.00 74.32 C ATOM 10 C THR A 2 -7.560 -5.118 8.908 1.00 43.04 C ATOM 11 O THR A 2 -7.303 -3.955 8.597 1.00 70.13 O ATOM 12 CB THR A 2 -6.541 -4.662 11.140 1.00 73.31 C ATOM 13 OG1 THR A 2 -5.320 -5.369 11.388 1.00 62.33 O ATOM 14 CG2 THR A 2 -7.147 -4.209 12.460 1.00 2.35 C ATOM 0 H THR A 2 -6.928 -7.417 9.591 1.00 60.50 H new ATOM 0 HA THR A 2 -8.516 -5.459 10.800 1.00 74.32 H new ATOM 0 HB THR A 2 -6.334 -3.781 10.532 1.00 73.31 H new ATOM 0 HG1 THR A 2 -4.701 -4.790 11.879 1.00 62.33 H new ATOM 0 HG21 THR A 2 -6.435 -3.575 12.988 1.00 2.35 H new ATOM 0 HG22 THR A 2 -8.061 -3.647 12.267 1.00 2.35 H new ATOM 0 HG23 THR A 2 -7.380 -5.081 13.072 1.00 2.35 H new ATOM 22 N TRP A 3 -7.880 -6.051 8.019 1.00 32.55 N ATOM 23 CA TRP A 3 -7.952 -5.754 6.593 1.00 32.31 C ATOM 24 C TRP A 3 -9.166 -4.888 6.277 1.00 20.33 C ATOM 25 O TRP A 3 -9.176 -4.152 5.289 1.00 41.24 O ATOM 26 CB TRP A 3 -8.011 -7.051 5.784 1.00 63.12 C ATOM 27 CG TRP A 3 -6.753 -7.864 5.869 1.00 22.14 C ATOM 28 CD1 TRP A 3 -6.567 -9.010 6.585 1.00 1.42 C ATOM 29 CD2 TRP A 3 -5.510 -7.586 5.218 1.00 71.13 C ATOM 30 NE1 TRP A 3 -5.280 -9.464 6.417 1.00 51.11 N ATOM 31 CE2 TRP A 3 -4.611 -8.608 5.583 1.00 31.43 C ATOM 32 CE3 TRP A 3 -5.065 -6.575 4.361 1.00 53.11 C ATOM 33 CZ2 TRP A 3 -3.299 -8.646 5.120 1.00 41.21 C ATOM 34 CZ3 TRP A 3 -3.763 -6.614 3.903 1.00 21.11 C ATOM 35 CH2 TRP A 3 -2.891 -7.643 4.282 1.00 71.24 C ATOM 0 H TRP A 3 -8.094 -7.019 8.260 1.00 32.55 H new ATOM 0 HA TRP A 3 -7.054 -5.201 6.317 1.00 32.31 H new ATOM 0 HB2 TRP A 3 -8.848 -7.653 6.137 1.00 63.12 H new ATOM 0 HB3 TRP A 3 -8.209 -6.810 4.740 1.00 63.12 H new ATOM 0 HD1 TRP A 3 -7.319 -9.490 7.194 1.00 1.42 H new ATOM 0 HE1 TRP A 3 -4.887 -10.303 6.844 1.00 51.11 H new ATOM 0 HE3 TRP A 3 -5.728 -5.777 4.062 1.00 53.11 H new ATOM 0 HZ2 TRP A 3 -2.626 -9.439 5.412 1.00 41.21 H new ATOM 0 HZ3 TRP A 3 -3.410 -5.837 3.241 1.00 21.11 H new ATOM 0 HH2 TRP A 3 -1.878 -7.645 3.906 1.00 71.24 H new ATOM 46 N ASP A 4 -10.189 -4.978 7.120 1.00 55.44 N ATOM 47 CA ASP A 4 -11.407 -4.200 6.931 1.00 14.30 C ATOM 48 C ASP A 4 -11.185 -2.740 7.313 1.00 60.02 C ATOM 49 O ASP A 4 -11.623 -1.831 6.609 1.00 4.15 O ATOM 50 CB ASP A 4 -12.547 -4.791 7.762 1.00 54.00 C ATOM 51 CG ASP A 4 -13.391 -5.773 6.973 1.00 52.34 C ATOM 52 OD1 ASP A 4 -12.838 -6.440 6.071 1.00 74.01 O ATOM 53 OD2 ASP A 4 -14.602 -5.879 7.258 1.00 14.42 O ATOM 0 H ASP A 4 -10.198 -5.583 7.941 1.00 55.44 H new ATOM 0 HA ASP A 4 -11.677 -4.242 5.876 1.00 14.30 H new ATOM 0 HB2 ASP A 4 -12.133 -5.293 8.636 1.00 54.00 H new ATOM 0 HB3 ASP A 4 -13.181 -3.984 8.129 1.00 54.00 H new ATOM 59 N ASP A 5 -10.505 -2.524 8.435 1.00 1.32 N ATOM 60 CA ASP A 5 -10.225 -1.175 8.910 1.00 12.32 C ATOM 61 C ASP A 5 -9.054 -0.563 8.150 1.00 64.33 C ATOM 62 O ASP A 5 -9.102 0.602 7.749 1.00 52.40 O ATOM 63 CB ASP A 5 -9.922 -1.192 10.410 1.00 21.11 C ATOM 64 CG ASP A 5 -11.052 -0.609 11.235 1.00 11.32 C ATOM 65 OD1 ASP A 5 -11.513 0.506 10.908 1.00 43.55 O ATOM 66 OD2 ASP A 5 -11.477 -1.266 12.207 1.00 44.32 O ATOM 0 H ASP A 5 -10.138 -3.266 9.031 1.00 1.32 H new ATOM 0 HA ASP A 5 -11.110 -0.563 8.732 1.00 12.32 H new ATOM 0 HB2 ASP A 5 -9.735 -2.218 10.728 1.00 21.11 H new ATOM 0 HB3 ASP A 5 -9.009 -0.628 10.600 1.00 21.11 H new ATOM 72 N ILE A 6 -8.004 -1.353 7.955 1.00 25.23 N ATOM 73 CA ILE A 6 -6.821 -0.888 7.242 1.00 44.12 C ATOM 74 C ILE A 6 -7.073 -0.820 5.740 1.00 31.14 C ATOM 75 O ILE A 6 -6.497 0.010 5.038 1.00 70.25 O ATOM 76 CB ILE A 6 -5.609 -1.801 7.507 1.00 62.41 C ATOM 77 CG1 ILE A 6 -5.277 -1.826 9.000 1.00 20.11 C ATOM 78 CG2 ILE A 6 -4.407 -1.333 6.700 1.00 61.11 C ATOM 79 CD1 ILE A 6 -4.215 -2.838 9.367 1.00 5.22 C ATOM 0 H ILE A 6 -7.948 -2.318 8.281 1.00 25.23 H new ATOM 0 HA ILE A 6 -6.602 0.112 7.616 1.00 44.12 H new ATOM 0 HB ILE A 6 -5.861 -2.814 7.193 1.00 62.41 H new ATOM 0 HG12 ILE A 6 -4.943 -0.834 9.306 1.00 20.11 H new ATOM 0 HG13 ILE A 6 -6.185 -2.045 9.562 1.00 20.11 H new ATOM 0 HG21 ILE A 6 -3.559 -1.988 6.898 1.00 61.11 H new ATOM 0 HG22 ILE A 6 -4.648 -1.363 5.637 1.00 61.11 H new ATOM 0 HG23 ILE A 6 -4.152 -0.313 6.986 1.00 61.11 H new ATOM 0 HD11 ILE A 6 -4.031 -2.799 10.441 1.00 5.22 H new ATOM 0 HD12 ILE A 6 -4.554 -3.837 9.092 1.00 5.22 H new ATOM 0 HD13 ILE A 6 -3.293 -2.608 8.833 1.00 5.22 H new ATOM 91 N GLY A 7 -7.944 -1.700 5.252 1.00 64.44 N ATOM 92 CA GLY A 7 -8.259 -1.723 3.835 1.00 13.02 C ATOM 93 C GLY A 7 -9.257 -0.649 3.447 1.00 74.31 C ATOM 94 O GLY A 7 -9.078 0.036 2.440 1.00 54.34 O ATOM 0 H GLY A 7 -8.436 -2.396 5.812 1.00 64.44 H new ATOM 0 HA2 GLY A 7 -7.343 -1.589 3.260 1.00 13.02 H new ATOM 0 HA3 GLY A 7 -8.661 -2.701 3.571 1.00 13.02 H new ATOM 98 N GLN A 8 -10.308 -0.504 4.246 1.00 71.10 N ATOM 99 CA GLN A 8 -11.338 0.493 3.978 1.00 65.11 C ATOM 100 C GLN A 8 -10.859 1.890 4.362 1.00 2.43 C ATOM 101 O GLN A 8 -11.399 2.513 5.272 1.00 70.13 O ATOM 102 CB GLN A 8 -12.619 0.152 4.743 1.00 43.14 C ATOM 103 CG GLN A 8 -13.815 0.998 4.335 1.00 65.53 C ATOM 104 CD GLN A 8 -14.379 0.599 2.987 1.00 33.12 C ATOM 105 OE1 GLN A 8 -13.682 0.641 1.972 1.00 10.03 O ATOM 106 NE2 GLN A 8 -15.648 0.207 2.969 1.00 63.24 N ATOM 0 H GLN A 8 -10.469 -1.063 5.084 1.00 71.10 H new ATOM 0 HA GLN A 8 -11.548 0.483 2.908 1.00 65.11 H new ATOM 0 HB2 GLN A 8 -12.858 -0.900 4.585 1.00 43.14 H new ATOM 0 HB3 GLN A 8 -12.440 0.281 5.810 1.00 43.14 H new ATOM 0 HG2 GLN A 8 -14.594 0.908 5.092 1.00 65.53 H new ATOM 0 HG3 GLN A 8 -13.520 2.047 4.305 1.00 65.53 H new ATOM 0 HE21 GLN A 8 -16.188 0.188 3.834 1.00 63.24 H new ATOM 0 HE22 GLN A 8 -16.082 -0.075 2.090 1.00 63.24 H new ATOM 115 N GLY A 9 -9.837 2.372 3.660 1.00 43.40 N ATOM 116 CA GLY A 9 -9.300 3.690 3.942 1.00 42.34 C ATOM 117 C GLY A 9 -7.961 3.926 3.272 1.00 30.44 C ATOM 118 O GLY A 9 -7.739 4.979 2.674 1.00 44.05 O ATOM 0 H GLY A 9 -9.372 1.873 2.902 1.00 43.40 H new ATOM 0 HA2 GLY A 9 -10.009 4.447 3.607 1.00 42.34 H new ATOM 0 HA3 GLY A 9 -9.190 3.811 5.020 1.00 42.34 H new ATOM 122 N ILE A 10 -7.070 2.947 3.373 1.00 11.42 N ATOM 123 CA ILE A 10 -5.746 3.056 2.771 1.00 14.31 C ATOM 124 C ILE A 10 -5.842 3.423 1.294 1.00 23.34 C ATOM 125 O ILE A 10 -4.950 4.068 0.744 1.00 32.24 O ATOM 126 CB ILE A 10 -4.955 1.743 2.912 1.00 11.41 C ATOM 127 CG1 ILE A 10 -3.548 1.905 2.334 1.00 42.11 C ATOM 128 CG2 ILE A 10 -5.689 0.605 2.217 1.00 74.03 C ATOM 129 CD1 ILE A 10 -2.732 2.977 3.023 1.00 30.31 C ATOM 0 H ILE A 10 -7.239 2.070 3.865 1.00 11.42 H new ATOM 0 HA ILE A 10 -5.220 3.847 3.305 1.00 14.31 H new ATOM 0 HB ILE A 10 -4.868 1.501 3.971 1.00 11.41 H new ATOM 0 HG12 ILE A 10 -3.021 0.954 2.409 1.00 42.11 H new ATOM 0 HG13 ILE A 10 -3.625 2.144 1.273 1.00 42.11 H new ATOM 0 HG21 ILE A 10 -5.117 -0.317 2.325 1.00 74.03 H new ATOM 0 HG22 ILE A 10 -6.673 0.477 2.669 1.00 74.03 H new ATOM 0 HG23 ILE A 10 -5.803 0.839 1.158 1.00 74.03 H new ATOM 0 HD11 ILE A 10 -1.746 3.037 2.562 1.00 30.31 H new ATOM 0 HD12 ILE A 10 -3.237 3.938 2.925 1.00 30.31 H new ATOM 0 HD13 ILE A 10 -2.624 2.730 4.079 1.00 30.31 H new ATOM 141 N GLY A 11 -6.932 3.007 0.656 1.00 14.22 N ATOM 142 CA GLY A 11 -7.126 3.303 -0.752 1.00 73.53 C ATOM 143 C GLY A 11 -7.272 4.788 -1.018 1.00 50.12 C ATOM 144 O GLY A 11 -6.594 5.339 -1.886 1.00 10.34 O ATOM 0 H GLY A 11 -7.684 2.471 1.089 1.00 14.22 H new ATOM 0 HA2 GLY A 11 -6.280 2.917 -1.321 1.00 73.53 H new ATOM 0 HA3 GLY A 11 -8.015 2.784 -1.110 1.00 73.53 H new ATOM 148 N ARG A 12 -8.157 5.438 -0.269 1.00 3.15 N ATOM 149 CA ARG A 12 -8.390 6.869 -0.431 1.00 2.24 C ATOM 150 C ARG A 12 -7.275 7.679 0.223 1.00 4.24 C ATOM 151 O ARG A 12 -6.922 8.760 -0.248 1.00 61.43 O ATOM 152 CB ARG A 12 -9.740 7.258 0.173 1.00 31.50 C ATOM 153 CG ARG A 12 -10.931 6.680 -0.570 1.00 15.55 C ATOM 154 CD ARG A 12 -11.327 7.550 -1.752 1.00 3.03 C ATOM 155 NE ARG A 12 -11.773 6.756 -2.894 1.00 71.10 N ATOM 156 CZ ARG A 12 -12.373 7.273 -3.960 1.00 24.02 C ATOM 157 NH1 ARG A 12 -12.596 8.578 -4.031 1.00 31.04 N ATOM 158 NH2 ARG A 12 -12.750 6.484 -4.959 1.00 64.25 N ATOM 0 H ARG A 12 -8.724 4.997 0.455 1.00 3.15 H new ATOM 0 HA ARG A 12 -8.399 7.092 -1.498 1.00 2.24 H new ATOM 0 HB2 ARG A 12 -9.773 6.924 1.210 1.00 31.50 H new ATOM 0 HB3 ARG A 12 -9.823 8.345 0.185 1.00 31.50 H new ATOM 0 HG2 ARG A 12 -10.690 5.676 -0.920 1.00 15.55 H new ATOM 0 HG3 ARG A 12 -11.776 6.585 0.112 1.00 15.55 H new ATOM 0 HD2 ARG A 12 -12.124 8.230 -1.450 1.00 3.03 H new ATOM 0 HD3 ARG A 12 -10.478 8.166 -2.049 1.00 3.03 H new ATOM 0 HE ARG A 12 -11.615 5.749 -2.871 1.00 71.10 H new ATOM 0 HH11 ARG A 12 -12.307 9.187 -3.266 1.00 31.04 H new ATOM 0 HH12 ARG A 12 -13.057 8.973 -4.851 1.00 31.04 H new ATOM 0 HH21 ARG A 12 -12.579 5.480 -4.908 1.00 64.25 H new ATOM 0 HH22 ARG A 12 -13.211 6.882 -5.777 1.00 64.25 H new ATOM 172 N VAL A 13 -6.723 7.148 1.310 1.00 10.14 N ATOM 173 CA VAL A 13 -5.648 7.821 2.027 1.00 51.25 C ATOM 174 C VAL A 13 -4.356 7.809 1.219 1.00 1.22 C ATOM 175 O VAL A 13 -3.628 8.801 1.177 1.00 75.22 O ATOM 176 CB VAL A 13 -5.390 7.163 3.396 1.00 52.14 C ATOM 177 CG1 VAL A 13 -4.244 7.859 4.116 1.00 32.44 C ATOM 178 CG2 VAL A 13 -6.653 7.183 4.243 1.00 72.25 C ATOM 0 H VAL A 13 -7.003 6.254 1.713 1.00 10.14 H new ATOM 0 HA VAL A 13 -5.967 8.852 2.181 1.00 51.25 H new ATOM 0 HB VAL A 13 -5.106 6.123 3.232 1.00 52.14 H new ATOM 0 HG11 VAL A 13 -4.076 7.381 5.081 1.00 32.44 H new ATOM 0 HG12 VAL A 13 -3.339 7.787 3.513 1.00 32.44 H new ATOM 0 HG13 VAL A 13 -4.495 8.908 4.270 1.00 32.44 H new ATOM 0 HG21 VAL A 13 -6.452 6.714 5.206 1.00 72.25 H new ATOM 0 HG22 VAL A 13 -6.969 8.214 4.400 1.00 72.25 H new ATOM 0 HG23 VAL A 13 -7.444 6.635 3.730 1.00 72.25 H new ATOM 188 N ALA A 14 -4.076 6.680 0.575 1.00 31.23 N ATOM 189 CA ALA A 14 -2.873 6.538 -0.236 1.00 64.40 C ATOM 190 C ALA A 14 -2.771 7.660 -1.264 1.00 1.13 C ATOM 191 O ALA A 14 -1.674 8.090 -1.621 1.00 2.11 O ATOM 192 CB ALA A 14 -2.857 5.184 -0.925 1.00 33.04 C ATOM 0 H ALA A 14 -4.667 5.849 0.600 1.00 31.23 H new ATOM 0 HA ALA A 14 -2.008 6.605 0.424 1.00 64.40 H new ATOM 0 HB1 ALA A 14 -1.953 5.093 -1.527 1.00 33.04 H new ATOM 0 HB2 ALA A 14 -2.875 4.394 -0.175 1.00 33.04 H new ATOM 0 HB3 ALA A 14 -3.732 5.093 -1.569 1.00 33.04 H new ATOM 198 N TYR A 15 -3.919 8.128 -1.739 1.00 34.44 N ATOM 199 CA TYR A 15 -3.959 9.197 -2.730 1.00 53.31 C ATOM 200 C TYR A 15 -3.602 10.538 -2.098 1.00 12.42 C ATOM 201 O TYR A 15 -3.065 11.425 -2.763 1.00 52.10 O ATOM 202 CB TYR A 15 -5.347 9.276 -3.371 1.00 1.11 C ATOM 203 CG TYR A 15 -5.489 10.403 -4.369 1.00 1.14 C ATOM 204 CD1 TYR A 15 -5.025 10.267 -5.671 1.00 10.31 C ATOM 205 CD2 TYR A 15 -6.088 11.604 -4.008 1.00 13.01 C ATOM 206 CE1 TYR A 15 -5.153 11.295 -6.586 1.00 34.30 C ATOM 207 CE2 TYR A 15 -6.221 12.635 -4.917 1.00 31.01 C ATOM 208 CZ TYR A 15 -5.751 12.476 -6.203 1.00 5.21 C ATOM 209 OH TYR A 15 -5.882 13.503 -7.112 1.00 71.30 O ATOM 0 H TYR A 15 -4.836 7.784 -1.454 1.00 34.44 H new ATOM 0 HA TYR A 15 -3.222 8.971 -3.501 1.00 53.31 H new ATOM 0 HB2 TYR A 15 -5.562 8.331 -3.870 1.00 1.11 H new ATOM 0 HB3 TYR A 15 -6.094 9.400 -2.587 1.00 1.11 H new ATOM 0 HD1 TYR A 15 -4.556 9.342 -5.974 1.00 10.31 H new ATOM 0 HD2 TYR A 15 -6.455 11.733 -3.001 1.00 13.01 H new ATOM 0 HE1 TYR A 15 -4.787 11.173 -7.595 1.00 34.30 H new ATOM 0 HE2 TYR A 15 -6.691 13.561 -4.622 1.00 31.01 H new ATOM 0 HH TYR A 15 -6.326 14.264 -6.684 1.00 71.30 H new ATOM 219 N TRP A 16 -3.902 10.679 -0.813 1.00 14.21 N ATOM 220 CA TRP A 16 -3.612 11.911 -0.089 1.00 3.13 C ATOM 221 C TRP A 16 -2.137 11.984 0.292 1.00 33.53 C ATOM 222 O TRP A 16 -1.497 13.024 0.136 1.00 51.02 O ATOM 223 CB TRP A 16 -4.481 12.007 1.165 1.00 63.30 C ATOM 224 CG TRP A 16 -5.823 12.628 0.912 1.00 51.35 C ATOM 225 CD1 TRP A 16 -6.994 11.972 0.659 1.00 61.35 C ATOM 226 CD2 TRP A 16 -6.128 14.027 0.886 1.00 11.21 C ATOM 227 NE1 TRP A 16 -8.010 12.878 0.478 1.00 74.34 N ATOM 228 CE2 TRP A 16 -7.506 14.146 0.612 1.00 14.53 C ATOM 229 CE3 TRP A 16 -5.376 15.188 1.068 1.00 64.53 C ATOM 230 CZ2 TRP A 16 -8.141 15.382 0.516 1.00 73.22 C ATOM 231 CZ3 TRP A 16 -6.007 16.414 0.972 1.00 13.22 C ATOM 232 CH2 TRP A 16 -7.378 16.503 0.699 1.00 10.21 C ATOM 0 H TRP A 16 -4.347 9.954 -0.250 1.00 14.21 H new ATOM 0 HA TRP A 16 -3.841 12.751 -0.745 1.00 3.13 H new ATOM 0 HB2 TRP A 16 -4.623 11.008 1.577 1.00 63.30 H new ATOM 0 HB3 TRP A 16 -3.954 12.592 1.919 1.00 63.30 H new ATOM 0 HD1 TRP A 16 -7.105 10.899 0.609 1.00 61.35 H new ATOM 0 HE1 TRP A 16 -8.982 12.645 0.276 1.00 74.34 H new ATOM 0 HE3 TRP A 16 -4.319 15.130 1.280 1.00 64.53 H new ATOM 0 HZ2 TRP A 16 -9.198 15.453 0.305 1.00 73.22 H new ATOM 0 HZ3 TRP A 16 -5.433 17.319 1.110 1.00 13.22 H new ATOM 0 HH2 TRP A 16 -7.842 17.476 0.632 1.00 10.21 H new ATOM 243 N VAL A 17 -1.604 10.875 0.792 1.00 53.40 N ATOM 244 CA VAL A 17 -0.204 10.813 1.193 1.00 45.32 C ATOM 245 C VAL A 17 0.721 10.927 -0.014 1.00 10.34 C ATOM 246 O VAL A 17 1.801 11.510 0.069 1.00 54.32 O ATOM 247 CB VAL A 17 0.107 9.506 1.946 1.00 21.20 C ATOM 248 CG1 VAL A 17 -0.169 8.302 1.058 1.00 40.24 C ATOM 249 CG2 VAL A 17 1.549 9.502 2.431 1.00 20.03 C ATOM 0 H VAL A 17 -2.121 10.006 0.929 1.00 53.40 H new ATOM 0 HA VAL A 17 -0.029 11.657 1.860 1.00 45.32 H new ATOM 0 HB VAL A 17 -0.545 9.443 2.817 1.00 21.20 H new ATOM 0 HG11 VAL A 17 0.056 7.387 1.606 1.00 40.24 H new ATOM 0 HG12 VAL A 17 -1.218 8.300 0.764 1.00 40.24 H new ATOM 0 HG13 VAL A 17 0.457 8.355 0.168 1.00 40.24 H new ATOM 0 HG21 VAL A 17 1.752 8.571 2.961 1.00 20.03 H new ATOM 0 HG22 VAL A 17 2.220 9.587 1.577 1.00 20.03 H new ATOM 0 HG23 VAL A 17 1.709 10.345 3.103 1.00 20.03 H new ATOM 259 N GLY A 18 0.287 10.363 -1.138 1.00 4.53 N ATOM 260 CA GLY A 18 1.087 10.410 -2.348 1.00 51.35 C ATOM 261 C GLY A 18 1.212 11.814 -2.906 1.00 41.10 C ATOM 262 O GLY A 18 2.291 12.229 -3.329 1.00 24.04 O ATOM 0 H GLY A 18 -0.604 9.875 -1.232 1.00 4.53 H new ATOM 0 HA2 GLY A 18 2.081 10.016 -2.138 1.00 51.35 H new ATOM 0 HA3 GLY A 18 0.640 9.761 -3.101 1.00 51.35 H new ATOM 266 N LYS A 19 0.104 12.549 -2.908 1.00 73.10 N ATOM 267 CA LYS A 19 0.093 13.914 -3.418 1.00 5.14 C ATOM 268 C LYS A 19 0.804 14.861 -2.456 1.00 2.44 C ATOM 269 O LYS A 19 1.431 15.833 -2.878 1.00 34.25 O ATOM 270 CB LYS A 19 -1.347 14.385 -3.641 1.00 23.25 C ATOM 271 CG LYS A 19 -2.170 14.446 -2.366 1.00 0.45 C ATOM 272 CD LYS A 19 -3.543 15.049 -2.618 1.00 22.11 C ATOM 273 CE LYS A 19 -3.690 16.403 -1.940 1.00 74.35 C ATOM 274 NZ LYS A 19 -4.786 17.211 -2.543 1.00 15.20 N ATOM 0 H LYS A 19 -0.798 12.221 -2.562 1.00 73.10 H new ATOM 0 HA LYS A 19 0.625 13.924 -4.369 1.00 5.14 H new ATOM 0 HB2 LYS A 19 -1.330 15.373 -4.101 1.00 23.25 H new ATOM 0 HB3 LYS A 19 -1.835 13.713 -4.347 1.00 23.25 H new ATOM 0 HG2 LYS A 19 -2.282 13.442 -1.955 1.00 0.45 H new ATOM 0 HG3 LYS A 19 -1.642 15.039 -1.619 1.00 0.45 H new ATOM 0 HD2 LYS A 19 -3.702 15.159 -3.691 1.00 22.11 H new ATOM 0 HD3 LYS A 19 -4.313 14.371 -2.249 1.00 22.11 H new ATOM 0 HE2 LYS A 19 -3.889 16.257 -0.878 1.00 74.35 H new ATOM 0 HE3 LYS A 19 -2.751 16.951 -2.017 1.00 74.35 H new ATOM 0 HZ1 LYS A 19 -4.853 18.126 -2.053 1.00 15.20 H new ATOM 0 HZ2 LYS A 19 -4.585 17.372 -3.551 1.00 15.20 H new ATOM 0 HZ3 LYS A 19 -5.687 16.700 -2.447 1.00 15.20 H new ATOM 288 N ALA A 20 0.706 14.567 -1.164 1.00 32.11 N ATOM 289 CA ALA A 20 1.344 15.392 -0.144 1.00 11.00 C ATOM 290 C ALA A 20 2.860 15.240 -0.187 1.00 74.25 C ATOM 291 O ALA A 20 3.596 16.167 0.158 1.00 2.22 O ATOM 292 CB ALA A 20 0.813 15.028 1.235 1.00 42.04 C ATOM 0 H ALA A 20 0.192 13.765 -0.799 1.00 32.11 H new ATOM 0 HA ALA A 20 1.104 16.435 -0.350 1.00 11.00 H new ATOM 0 HB1 ALA A 20 1.297 15.651 1.987 1.00 42.04 H new ATOM 0 HB2 ALA A 20 -0.264 15.193 1.265 1.00 42.04 H new ATOM 0 HB3 ALA A 20 1.025 13.979 1.441 1.00 42.04 H new ATOM 298 N LEU A 21 3.321 14.069 -0.609 1.00 42.45 N ATOM 299 CA LEU A 21 4.753 13.795 -0.695 1.00 24.13 C ATOM 300 C LEU A 21 5.385 14.570 -1.846 1.00 63.21 C ATOM 301 O LEU A 21 6.572 14.894 -1.813 1.00 42.41 O ATOM 302 CB LEU A 21 4.995 12.298 -0.880 1.00 4.21 C ATOM 303 CG LEU A 21 6.001 11.659 0.078 1.00 14.41 C ATOM 304 CD1 LEU A 21 5.359 10.507 0.836 1.00 3.33 C ATOM 305 CD2 LEU A 21 7.231 11.181 -0.680 1.00 70.32 C ATOM 0 H LEU A 21 2.725 13.293 -0.897 1.00 42.45 H new ATOM 0 HA LEU A 21 5.218 14.119 0.236 1.00 24.13 H new ATOM 0 HB2 LEU A 21 4.042 11.780 -0.773 1.00 4.21 H new ATOM 0 HB3 LEU A 21 5.337 12.129 -1.901 1.00 4.21 H new ATOM 0 HG LEU A 21 6.314 12.413 0.800 1.00 14.41 H new ATOM 0 HD11 LEU A 21 6.090 10.065 1.513 1.00 3.33 H new ATOM 0 HD12 LEU A 21 4.510 10.878 1.411 1.00 3.33 H new ATOM 0 HD13 LEU A 21 5.016 9.752 0.128 1.00 3.33 H new ATOM 0 HD21 LEU A 21 7.936 10.729 0.018 1.00 70.32 H new ATOM 0 HD22 LEU A 21 6.935 10.443 -1.425 1.00 70.32 H new ATOM 0 HD23 LEU A 21 7.705 12.028 -1.176 1.00 70.32 H new ATOM 317 N GLY A 22 4.584 14.869 -2.863 1.00 30.44 N ATOM 318 CA GLY A 22 5.083 15.607 -4.010 1.00 63.13 C ATOM 319 C GLY A 22 4.708 14.955 -5.326 1.00 25.33 C ATOM 320 O GLY A 22 3.578 15.093 -5.795 1.00 41.11 O ATOM 0 H GLY A 22 3.598 14.614 -2.914 1.00 30.44 H new ATOM 0 HA2 GLY A 22 4.687 16.622 -3.985 1.00 63.13 H new ATOM 0 HA3 GLY A 22 6.168 15.686 -3.943 1.00 63.13 H new ATOM 324 N ASN A 23 5.658 14.247 -5.925 1.00 11.53 N ATOM 325 CA ASN A 23 5.423 13.573 -7.199 1.00 62.31 C ATOM 326 C ASN A 23 6.234 12.285 -7.290 1.00 33.44 C ATOM 327 O ASN A 23 7.337 12.269 -7.838 1.00 30.04 O ATOM 328 CB ASN A 23 5.781 14.498 -8.363 1.00 53.01 C ATOM 329 CG ASN A 23 4.838 15.682 -8.471 1.00 5.10 C ATOM 330 OD1 ASN A 23 5.099 16.719 -7.683 1.00 62.14 O flip ATOM 331 ND2 ASN A 23 3.889 15.664 -9.255 1.00 54.15 N flip ATOM 0 H ASN A 23 6.599 14.124 -5.550 1.00 11.53 H new ATOM 0 HA ASN A 23 4.364 13.320 -7.258 1.00 62.31 H new ATOM 0 HB2 ASN A 23 6.801 14.860 -8.236 1.00 53.01 H new ATOM 0 HB3 ASN A 23 5.757 13.932 -9.294 1.00 53.01 H new ATOM 0 HD21 ASN A 23 3.727 14.845 -9.841 1.00 54.15 H new ATOM 0 HD22 ASN A 23 3.265 16.468 -9.318 1.00 54.15 H new ATOM 338 N LEU A 24 5.680 11.203 -6.751 1.00 61.24 N ATOM 339 CA LEU A 24 6.352 9.910 -6.772 1.00 34.12 C ATOM 340 C LEU A 24 5.410 8.799 -6.317 1.00 75.34 C ATOM 341 O LEU A 24 5.439 8.381 -5.160 1.00 63.12 O ATOM 342 CB LEU A 24 7.590 9.940 -5.876 1.00 43.43 C ATOM 343 CG LEU A 24 8.922 10.205 -6.581 1.00 52.44 C ATOM 344 CD1 LEU A 24 9.663 11.350 -5.907 1.00 52.43 C ATOM 345 CD2 LEU A 24 9.779 8.948 -6.595 1.00 34.45 C ATOM 0 H LEU A 24 4.768 11.197 -6.295 1.00 61.24 H new ATOM 0 HA LEU A 24 6.658 9.706 -7.798 1.00 34.12 H new ATOM 0 HB2 LEU A 24 7.445 10.707 -5.116 1.00 43.43 H new ATOM 0 HB3 LEU A 24 7.661 8.985 -5.356 1.00 43.43 H new ATOM 0 HG LEU A 24 8.715 10.490 -7.613 1.00 52.44 H new ATOM 0 HD11 LEU A 24 10.608 11.525 -6.421 1.00 52.43 H new ATOM 0 HD12 LEU A 24 9.054 12.253 -5.950 1.00 52.43 H new ATOM 0 HD13 LEU A 24 9.859 11.094 -4.866 1.00 52.43 H new ATOM 0 HD21 LEU A 24 10.722 9.156 -7.100 1.00 34.45 H new ATOM 0 HD22 LEU A 24 9.978 8.632 -5.571 1.00 34.45 H new ATOM 0 HD23 LEU A 24 9.252 8.154 -7.124 1.00 34.45 H new ATOM 357 N SER A 25 4.574 8.326 -7.237 1.00 15.14 N ATOM 358 CA SER A 25 3.620 7.266 -6.929 1.00 42.51 C ATOM 359 C SER A 25 4.199 5.897 -7.279 1.00 73.25 C ATOM 360 O SER A 25 3.833 4.885 -6.680 1.00 12.51 O ATOM 361 CB SER A 25 2.314 7.489 -7.692 1.00 74.32 C ATOM 362 OG SER A 25 2.558 8.059 -8.966 1.00 20.44 O ATOM 0 H SER A 25 4.538 8.660 -8.200 1.00 15.14 H new ATOM 0 HA SER A 25 3.416 7.293 -5.859 1.00 42.51 H new ATOM 0 HB2 SER A 25 1.791 6.540 -7.809 1.00 74.32 H new ATOM 0 HB3 SER A 25 1.660 8.144 -7.116 1.00 74.32 H new ATOM 0 HG SER A 25 1.707 8.190 -9.434 1.00 20.44 H new ATOM 368 N ASP A 26 5.104 5.875 -8.251 1.00 34.13 N ATOM 369 CA ASP A 26 5.734 4.633 -8.681 1.00 24.22 C ATOM 370 C ASP A 26 6.425 3.941 -7.509 1.00 62.32 C ATOM 371 O ASP A 26 6.531 2.714 -7.474 1.00 34.23 O ATOM 372 CB ASP A 26 6.745 4.908 -9.795 1.00 2.02 C ATOM 373 CG ASP A 26 6.178 4.632 -11.173 1.00 31.20 C ATOM 374 OD1 ASP A 26 5.192 5.297 -11.553 1.00 34.21 O ATOM 375 OD2 ASP A 26 6.721 3.750 -11.872 1.00 61.14 O ATOM 0 H ASP A 26 5.418 6.704 -8.756 1.00 34.13 H new ATOM 0 HA ASP A 26 4.956 3.972 -9.063 1.00 24.22 H new ATOM 0 HB2 ASP A 26 7.068 5.948 -9.740 1.00 2.02 H new ATOM 0 HB3 ASP A 26 7.630 4.291 -9.639 1.00 2.02 H new ATOM 381 N VAL A 27 6.895 4.736 -6.553 1.00 51.44 N ATOM 382 CA VAL A 27 7.575 4.199 -5.381 1.00 71.32 C ATOM 383 C VAL A 27 6.578 3.618 -4.385 1.00 54.44 C ATOM 384 O VAL A 27 6.903 2.704 -3.627 1.00 41.50 O ATOM 385 CB VAL A 27 8.415 5.280 -4.676 1.00 41.23 C ATOM 386 CG1 VAL A 27 9.604 5.680 -5.537 1.00 72.24 C ATOM 387 CG2 VAL A 27 7.556 6.490 -4.345 1.00 32.43 C ATOM 0 H VAL A 27 6.817 5.753 -6.567 1.00 51.44 H new ATOM 0 HA VAL A 27 8.236 3.407 -5.734 1.00 71.32 H new ATOM 0 HB VAL A 27 8.796 4.867 -3.742 1.00 41.23 H new ATOM 0 HG11 VAL A 27 10.185 6.445 -5.022 1.00 72.24 H new ATOM 0 HG12 VAL A 27 10.232 4.808 -5.718 1.00 72.24 H new ATOM 0 HG13 VAL A 27 9.248 6.075 -6.489 1.00 72.24 H new ATOM 0 HG21 VAL A 27 8.166 7.244 -3.847 1.00 32.43 H new ATOM 0 HG22 VAL A 27 7.144 6.906 -5.264 1.00 32.43 H new ATOM 0 HG23 VAL A 27 6.742 6.189 -3.686 1.00 32.43 H new ATOM 397 N ASN A 28 5.362 4.151 -4.392 1.00 20.13 N ATOM 398 CA ASN A 28 4.315 3.684 -3.490 1.00 62.34 C ATOM 399 C ASN A 28 4.010 2.208 -3.727 1.00 71.13 C ATOM 400 O ASN A 28 3.930 1.423 -2.783 1.00 3.44 O ATOM 401 CB ASN A 28 3.045 4.516 -3.675 1.00 71.02 C ATOM 402 CG ASN A 28 1.934 4.094 -2.731 1.00 43.00 C ATOM 403 OD1 ASN A 28 0.783 3.939 -3.139 1.00 2.43 O ATOM 404 ND2 ASN A 28 2.277 3.904 -1.462 1.00 25.42 N ATOM 0 H ASN A 28 5.076 4.908 -5.013 1.00 20.13 H new ATOM 0 HA ASN A 28 4.672 3.802 -2.467 1.00 62.34 H new ATOM 0 HB2 ASN A 28 3.277 5.569 -3.512 1.00 71.02 H new ATOM 0 HB3 ASN A 28 2.699 4.422 -4.704 1.00 71.02 H new ATOM 0 HD21 ASN A 28 1.574 3.618 -0.781 1.00 25.42 H new ATOM 0 HD22 ASN A 28 3.244 4.044 -1.169 1.00 25.42 H new ATOM 411 N GLN A 29 3.842 1.842 -4.993 1.00 61.40 N ATOM 412 CA GLN A 29 3.545 0.461 -5.355 1.00 10.42 C ATOM 413 C GLN A 29 4.793 -0.411 -5.245 1.00 73.31 C ATOM 414 O GLN A 29 4.705 -1.601 -4.950 1.00 12.11 O ATOM 415 CB GLN A 29 2.985 0.391 -6.777 1.00 32.43 C ATOM 416 CG GLN A 29 1.466 0.369 -6.831 1.00 55.24 C ATOM 417 CD GLN A 29 0.925 0.758 -8.192 1.00 14.32 C ATOM 418 OE1 GLN A 29 0.025 1.590 -8.301 1.00 73.20 O ATOM 419 NE2 GLN A 29 1.473 0.155 -9.241 1.00 22.50 N ATOM 0 H GLN A 29 3.906 2.482 -5.785 1.00 61.40 H new ATOM 0 HA GLN A 29 2.796 0.084 -4.659 1.00 10.42 H new ATOM 0 HB2 GLN A 29 3.348 1.248 -7.344 1.00 32.43 H new ATOM 0 HB3 GLN A 29 3.371 -0.503 -7.267 1.00 32.43 H new ATOM 0 HG2 GLN A 29 1.112 -0.630 -6.575 1.00 55.24 H new ATOM 0 HG3 GLN A 29 1.070 1.050 -6.078 1.00 55.24 H new ATOM 0 HE21 GLN A 29 2.217 -0.529 -9.105 1.00 22.50 H new ATOM 0 HE22 GLN A 29 1.150 0.376 -10.183 1.00 22.50 H new ATOM 428 N ALA A 30 5.952 0.193 -5.485 1.00 12.41 N ATOM 429 CA ALA A 30 7.218 -0.529 -5.412 1.00 13.21 C ATOM 430 C ALA A 30 7.474 -1.043 -3.999 1.00 13.32 C ATOM 431 O ALA A 30 8.164 -2.043 -3.809 1.00 64.34 O ATOM 432 CB ALA A 30 8.361 0.365 -5.866 1.00 23.12 C ATOM 0 H ALA A 30 6.041 1.179 -5.731 1.00 12.41 H new ATOM 0 HA ALA A 30 7.158 -1.389 -6.079 1.00 13.21 H new ATOM 0 HB1 ALA A 30 9.300 -0.186 -5.807 1.00 23.12 H new ATOM 0 HB2 ALA A 30 8.190 0.680 -6.895 1.00 23.12 H new ATOM 0 HB3 ALA A 30 8.414 1.243 -5.222 1.00 23.12 H new ATOM 438 N SER A 31 6.916 -0.350 -3.011 1.00 21.43 N ATOM 439 CA SER A 31 7.089 -0.734 -1.615 1.00 10.24 C ATOM 440 C SER A 31 6.636 -2.173 -1.388 1.00 23.12 C ATOM 441 O SER A 31 7.066 -2.829 -0.439 1.00 31.42 O ATOM 442 CB SER A 31 6.305 0.210 -0.703 1.00 72.20 C ATOM 443 OG SER A 31 4.988 -0.266 -0.487 1.00 13.21 O ATOM 0 H SER A 31 6.340 0.480 -3.152 1.00 21.43 H new ATOM 0 HA SER A 31 8.149 -0.663 -1.373 1.00 10.24 H new ATOM 0 HB2 SER A 31 6.820 0.309 0.252 1.00 72.20 H new ATOM 0 HB3 SER A 31 6.267 1.204 -1.149 1.00 72.20 H new ATOM 0 HG SER A 31 4.381 0.145 -1.137 1.00 13.21 H new ATOM 449 N ARG A 32 5.763 -2.657 -2.266 1.00 43.33 N ATOM 450 CA ARG A 32 5.249 -4.018 -2.161 1.00 71.12 C ATOM 451 C ARG A 32 6.342 -5.037 -2.469 1.00 32.32 C ATOM 452 O ARG A 32 6.212 -6.219 -2.144 1.00 34.20 O ATOM 453 CB ARG A 32 4.071 -4.215 -3.115 1.00 32.43 C ATOM 454 CG ARG A 32 2.829 -4.779 -2.442 1.00 52.32 C ATOM 455 CD ARG A 32 1.920 -5.473 -3.443 1.00 33.51 C ATOM 456 NE ARG A 32 2.363 -6.832 -3.736 1.00 13.54 N ATOM 457 CZ ARG A 32 1.831 -7.591 -4.688 1.00 2.31 C ATOM 458 NH1 ARG A 32 0.840 -7.124 -5.435 1.00 10.44 N ATOM 459 NH2 ARG A 32 2.290 -8.819 -4.895 1.00 41.01 N ATOM 0 H ARG A 32 5.397 -2.128 -3.057 1.00 43.33 H new ATOM 0 HA ARG A 32 4.909 -4.173 -1.137 1.00 71.12 H new ATOM 0 HB2 ARG A 32 3.822 -3.258 -3.574 1.00 32.43 H new ATOM 0 HB3 ARG A 32 4.374 -4.885 -3.919 1.00 32.43 H new ATOM 0 HG2 ARG A 32 3.123 -5.485 -1.666 1.00 52.32 H new ATOM 0 HG3 ARG A 32 2.283 -3.974 -1.950 1.00 52.32 H new ATOM 0 HD2 ARG A 32 0.903 -5.500 -3.051 1.00 33.51 H new ATOM 0 HD3 ARG A 32 1.890 -4.895 -4.367 1.00 33.51 H new ATOM 0 HE ARG A 32 3.124 -7.221 -3.179 1.00 13.54 H new ATOM 0 HH11 ARG A 32 0.485 -6.181 -5.279 1.00 10.44 H new ATOM 0 HH12 ARG A 32 0.433 -7.708 -6.165 1.00 10.44 H new ATOM 0 HH21 ARG A 32 3.052 -9.182 -4.323 1.00 41.01 H new ATOM 0 HH22 ARG A 32 1.880 -9.400 -5.626 1.00 41.01 H new ATOM 473 N ILE A 33 7.416 -4.573 -3.096 1.00 3.40 N ATOM 474 CA ILE A 33 8.531 -5.445 -3.446 1.00 42.15 C ATOM 475 C ILE A 33 9.868 -4.772 -3.154 1.00 45.10 C ATOM 476 O ILE A 33 10.917 -5.228 -3.607 1.00 13.22 O ATOM 477 CB ILE A 33 8.487 -5.846 -4.933 1.00 32.42 C ATOM 478 CG1 ILE A 33 7.046 -6.128 -5.364 1.00 71.01 C ATOM 479 CG2 ILE A 33 9.366 -7.063 -5.179 1.00 42.43 C ATOM 480 CD1 ILE A 33 6.334 -4.915 -5.925 1.00 43.43 C ATOM 0 H ILE A 33 7.539 -3.599 -3.372 1.00 3.40 H new ATOM 0 HA ILE A 33 8.435 -6.341 -2.832 1.00 42.15 H new ATOM 0 HB ILE A 33 8.870 -5.018 -5.530 1.00 32.42 H new ATOM 0 HG12 ILE A 33 7.048 -6.918 -6.115 1.00 71.01 H new ATOM 0 HG13 ILE A 33 6.486 -6.504 -4.508 1.00 71.01 H new ATOM 0 HG21 ILE A 33 9.325 -7.334 -6.234 1.00 42.43 H new ATOM 0 HG22 ILE A 33 10.395 -6.830 -4.904 1.00 42.43 H new ATOM 0 HG23 ILE A 33 9.009 -7.898 -4.575 1.00 42.43 H new ATOM 0 HD11 ILE A 33 5.318 -5.189 -6.210 1.00 43.43 H new ATOM 0 HD12 ILE A 33 6.300 -4.131 -5.169 1.00 43.43 H new ATOM 0 HD13 ILE A 33 6.871 -4.551 -6.801 1.00 43.43 H new ATOM 492 N ASN A 34 9.823 -3.683 -2.392 1.00 4.21 N ATOM 493 CA ASN A 34 11.030 -2.948 -2.036 1.00 24.33 C ATOM 494 C ASN A 34 11.322 -3.067 -0.544 1.00 74.31 C ATOM 495 O ASN A 34 12.469 -2.948 -0.113 1.00 44.11 O ATOM 496 CB ASN A 34 10.887 -1.474 -2.423 1.00 23.31 C ATOM 497 CG ASN A 34 11.562 -1.155 -3.744 1.00 73.52 C ATOM 498 OD1 ASN A 34 12.608 -0.509 -3.778 1.00 60.52 O ATOM 499 ND2 ASN A 34 10.961 -1.607 -4.838 1.00 3.03 N ATOM 0 H ASN A 34 8.963 -3.291 -2.010 1.00 4.21 H new ATOM 0 HA ASN A 34 11.864 -3.383 -2.586 1.00 24.33 H new ATOM 0 HB2 ASN A 34 9.829 -1.219 -2.488 1.00 23.31 H new ATOM 0 HB3 ASN A 34 11.317 -0.852 -1.638 1.00 23.31 H new ATOM 0 HD21 ASN A 34 11.366 -1.422 -5.756 1.00 3.03 H new ATOM 0 HD22 ASN A 34 10.094 -2.139 -4.761 1.00 3.03 H new ATOM 506 N ARG A 35 10.275 -3.304 0.240 1.00 13.41 N ATOM 507 CA ARG A 35 10.418 -3.440 1.685 1.00 1.51 C ATOM 508 C ARG A 35 11.365 -4.584 2.033 1.00 4.43 C ATOM 509 O ARG A 35 12.010 -4.575 3.083 1.00 3.34 O ATOM 510 CB ARG A 35 9.054 -3.679 2.333 1.00 32.31 C ATOM 511 CG ARG A 35 8.336 -4.912 1.807 1.00 73.44 C ATOM 512 CD ARG A 35 7.091 -5.223 2.624 1.00 44.44 C ATOM 513 NE ARG A 35 5.875 -4.756 1.965 1.00 52.44 N ATOM 514 CZ ARG A 35 4.653 -4.976 2.438 1.00 72.14 C ATOM 515 NH1 ARG A 35 4.487 -5.650 3.568 1.00 61.42 N ATOM 516 NH2 ARG A 35 3.594 -4.520 1.783 1.00 0.32 N ATOM 0 H ARG A 35 9.319 -3.406 -0.101 1.00 13.41 H new ATOM 0 HA ARG A 35 10.840 -2.512 2.072 1.00 1.51 H new ATOM 0 HB2 ARG A 35 9.186 -3.778 3.410 1.00 32.31 H new ATOM 0 HB3 ARG A 35 8.425 -2.805 2.168 1.00 32.31 H new ATOM 0 HG2 ARG A 35 8.059 -4.756 0.764 1.00 73.44 H new ATOM 0 HG3 ARG A 35 9.012 -5.767 1.832 1.00 73.44 H new ATOM 0 HD2 ARG A 35 7.024 -6.298 2.788 1.00 44.44 H new ATOM 0 HD3 ARG A 35 7.175 -4.755 3.605 1.00 44.44 H new ATOM 0 HE ARG A 35 5.968 -4.233 1.095 1.00 52.44 H new ATOM 0 HH11 ARG A 35 5.299 -6.001 4.076 1.00 61.42 H new ATOM 0 HH12 ARG A 35 3.548 -5.817 3.929 1.00 61.42 H new ATOM 0 HH21 ARG A 35 3.717 -3.999 0.914 1.00 0.32 H new ATOM 0 HH22 ARG A 35 2.657 -4.690 2.148 1.00 0.32 H new ATOM 530 N LYS A 36 11.445 -5.570 1.144 1.00 53.33 N ATOM 531 CA LYS A 36 12.314 -6.721 1.356 1.00 50.51 C ATOM 532 C LYS A 36 13.748 -6.280 1.628 1.00 13.01 C ATOM 533 O LYS A 36 14.495 -6.959 2.334 1.00 73.10 O ATOM 534 CB LYS A 36 12.277 -7.647 0.135 1.00 65.24 C ATOM 535 CG LYS A 36 10.931 -8.316 -0.079 1.00 3.02 C ATOM 536 CD LYS A 36 10.418 -8.097 -1.493 1.00 2.34 C ATOM 537 CE LYS A 36 9.368 -9.129 -1.871 1.00 40.11 C ATOM 538 NZ LYS A 36 9.982 -10.370 -2.425 1.00 33.22 N ATOM 0 H LYS A 36 10.918 -5.594 0.271 1.00 53.33 H new ATOM 0 HA LYS A 36 11.948 -7.263 2.228 1.00 50.51 H new ATOM 0 HB2 LYS A 36 12.533 -7.072 -0.755 1.00 65.24 H new ATOM 0 HB3 LYS A 36 13.042 -8.416 0.249 1.00 65.24 H new ATOM 0 HG2 LYS A 36 11.020 -9.385 0.115 1.00 3.02 H new ATOM 0 HG3 LYS A 36 10.209 -7.921 0.636 1.00 3.02 H new ATOM 0 HD2 LYS A 36 9.993 -7.097 -1.576 1.00 2.34 H new ATOM 0 HD3 LYS A 36 11.250 -8.149 -2.195 1.00 2.34 H new ATOM 0 HE2 LYS A 36 8.772 -9.379 -0.993 1.00 40.11 H new ATOM 0 HE3 LYS A 36 8.687 -8.701 -2.607 1.00 40.11 H new ATOM 0 HZ1 LYS A 36 9.233 -11.048 -2.670 1.00 33.22 H new ATOM 0 HZ2 LYS A 36 10.530 -10.136 -3.278 1.00 33.22 H new ATOM 0 HZ3 LYS A 36 10.612 -10.793 -1.714 1.00 33.22 H new ATOM 552 N LYS A 37 14.128 -5.137 1.066 1.00 32.44 N ATOM 553 CA LYS A 37 15.470 -4.602 1.249 1.00 52.33 C ATOM 554 C LYS A 37 15.432 -3.294 2.033 1.00 73.13 C ATOM 555 O LYS A 37 15.985 -2.282 1.601 1.00 23.14 O ATOM 556 CB LYS A 37 16.143 -4.377 -0.106 1.00 30.25 C ATOM 557 CG LYS A 37 17.639 -4.134 -0.012 1.00 14.31 C ATOM 558 CD LYS A 37 18.378 -5.379 0.456 1.00 13.34 C ATOM 559 CE LYS A 37 19.551 -5.706 -0.456 1.00 53.11 C ATOM 560 NZ LYS A 37 19.235 -6.822 -1.388 1.00 41.41 N ATOM 0 H LYS A 37 13.523 -4.563 0.479 1.00 32.44 H new ATOM 0 HA LYS A 37 16.049 -5.330 1.818 1.00 52.33 H new ATOM 0 HB2 LYS A 37 15.964 -5.246 -0.739 1.00 30.25 H new ATOM 0 HB3 LYS A 37 15.675 -3.523 -0.597 1.00 30.25 H new ATOM 0 HG2 LYS A 37 18.021 -3.828 -0.986 1.00 14.31 H new ATOM 0 HG3 LYS A 37 17.833 -3.313 0.679 1.00 14.31 H new ATOM 0 HD2 LYS A 37 18.738 -5.229 1.474 1.00 13.34 H new ATOM 0 HD3 LYS A 37 17.690 -6.224 0.483 1.00 13.34 H new ATOM 0 HE2 LYS A 37 19.823 -4.820 -1.030 1.00 53.11 H new ATOM 0 HE3 LYS A 37 20.418 -5.972 0.149 1.00 53.11 H new ATOM 0 HZ1 LYS A 37 20.060 -7.014 -1.992 1.00 41.41 H new ATOM 0 HZ2 LYS A 37 19.000 -7.675 -0.841 1.00 41.41 H new ATOM 0 HZ3 LYS A 37 18.424 -6.558 -1.983 1.00 41.41 H new ATOM 574 N LYS A 38 14.777 -3.321 3.189 1.00 25.52 N ATOM 575 CA LYS A 38 14.669 -2.138 4.035 1.00 34.42 C ATOM 576 C LYS A 38 16.046 -1.555 4.334 1.00 62.23 C ATOM 577 O LYS A 38 16.197 -0.343 4.490 1.00 65.35 O ATOM 578 CB LYS A 38 13.956 -2.485 5.344 1.00 44.42 C ATOM 579 CG LYS A 38 13.664 -1.278 6.217 1.00 10.30 C ATOM 580 CD LYS A 38 12.669 -1.612 7.316 1.00 33.53 C ATOM 581 CE LYS A 38 12.570 -0.490 8.338 1.00 61.01 C ATOM 582 NZ LYS A 38 11.448 -0.707 9.292 1.00 21.32 N ATOM 0 H LYS A 38 14.313 -4.149 3.561 1.00 25.52 H new ATOM 0 HA LYS A 38 14.086 -1.390 3.497 1.00 34.42 H new ATOM 0 HB2 LYS A 38 13.019 -2.991 5.114 1.00 44.42 H new ATOM 0 HB3 LYS A 38 14.569 -3.189 5.906 1.00 44.42 H new ATOM 0 HG2 LYS A 38 14.591 -0.917 6.662 1.00 10.30 H new ATOM 0 HG3 LYS A 38 13.270 -0.469 5.601 1.00 10.30 H new ATOM 0 HD2 LYS A 38 11.688 -1.793 6.877 1.00 33.53 H new ATOM 0 HD3 LYS A 38 12.971 -2.533 7.814 1.00 33.53 H new ATOM 0 HE2 LYS A 38 13.507 -0.418 8.890 1.00 61.01 H new ATOM 0 HE3 LYS A 38 12.430 0.460 7.822 1.00 61.01 H new ATOM 0 HZ1 LYS A 38 11.414 0.079 9.972 1.00 21.32 H new ATOM 0 HZ2 LYS A 38 10.551 -0.751 8.768 1.00 21.32 H new ATOM 0 HZ3 LYS A 38 11.595 -1.601 9.803 1.00 21.32 H new ATOM 596 N HIS A 39 17.048 -2.424 4.411 1.00 51.54 N ATOM 597 CA HIS A 39 18.415 -1.994 4.688 1.00 23.12 C ATOM 598 C HIS A 39 18.486 -1.225 6.004 1.00 12.33 C ATOM 599 O HIS A 39 19.552 -1.109 6.609 1.00 63.12 O ATOM 600 CB HIS A 39 18.940 -1.123 3.547 1.00 42.35 C ATOM 601 CG HIS A 39 20.434 -1.020 3.511 1.00 60.53 C ATOM 602 ND1 HIS A 39 21.118 0.105 3.925 1.00 22.42 N ATOM 603 CD2 HIS A 39 21.375 -1.905 3.110 1.00 70.04 C ATOM 604 CE1 HIS A 39 22.417 -0.095 3.778 1.00 31.13 C ATOM 605 NE2 HIS A 39 22.597 -1.308 3.285 1.00 61.32 N ATOM 0 H HIS A 39 16.940 -3.430 4.286 1.00 51.54 H new ATOM 0 HA HIS A 39 19.039 -2.884 4.772 1.00 23.12 H new ATOM 0 HB2 HIS A 39 18.589 -1.530 2.599 1.00 42.35 H new ATOM 0 HB3 HIS A 39 18.517 -0.123 3.640 1.00 42.35 H new ATOM 0 HD2 HIS A 39 21.197 -2.898 2.724 1.00 70.04 H new ATOM 0 HE1 HIS A 39 23.197 0.612 4.019 1.00 31.13 H new ATOM 0 HE2 HIS A 39 23.499 -1.732 3.069 1.00 61.32 H new TER 614 HIS A 39