USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 10:sc= -1.48! USER MOD Set 1.2: A 44 CYS SG : rot -48:sc= 0.559 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -6.23! X(o=-11!,f=-11) USER MOD Set 1.4: A 61 SER OG : rot 150:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.29! C(o=-11!,f=-14!) USER MOD Set 2.1: A 10 CYS SG : rot 130:sc= -1.63 USER MOD Set 2.2: A 13 CYS SG : rot -36:sc= -0.792 USER MOD Set 2.3: A 26 HIS : no HE2:sc= -1.01 K(o=-11,f=-12) USER MOD Set 2.4: A 30 HIS :FLIP no HD1:sc= -7.73! C(o=-12!,f=-11!) USER MOD Single : A 9 GLN :FLIP amide:sc= -4.01! C(o=-6!,f=-4!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 150:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= -0.253 (180deg=-3.46!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.0113 X(o=0.011,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= -0.18 (180deg=-1.29) USER MOD Single : A 46 LYS NZ :NH3+ -137:sc= -0.303! (180deg=-1.71!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.221 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -7.160 -10.843 9.988 1.00 0.00 N ATOM 60 CA GLY A 7 -7.179 -9.392 9.975 1.00 0.00 C ATOM 61 C GLY A 7 -6.960 -8.822 8.587 1.00 0.00 C ATOM 62 O GLY A 7 -6.046 -9.237 7.874 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.136 -9.041 10.362 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.406 -9.015 10.645 1.00 0.00 H new ATOM 66 N LEU A 8 -7.802 -7.870 8.201 1.00 0.00 N ATOM 67 CA LEU A 8 -7.698 -7.242 6.889 1.00 0.00 C ATOM 68 C LEU A 8 -6.471 -6.339 6.813 1.00 0.00 C ATOM 69 O LEU A 8 -5.884 -5.988 7.835 1.00 0.00 O ATOM 70 CB LEU A 8 -8.961 -6.433 6.586 1.00 0.00 C ATOM 71 CG LEU A 8 -10.290 -7.146 6.837 1.00 0.00 C ATOM 72 CD1 LEU A 8 -11.411 -6.135 7.026 1.00 0.00 C ATOM 73 CD2 LEU A 8 -10.612 -8.093 5.690 1.00 0.00 C ATOM 0 H LEU A 8 -8.565 -7.516 8.778 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.593 -8.031 6.144 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -8.940 -5.524 7.188 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.929 -6.124 5.541 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.199 -7.732 7.751 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.349 -6.661 7.203 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.185 -5.497 7.880 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -11.503 -5.522 6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.561 -8.592 5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.684 -7.528 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.822 -8.839 5.601 1.00 0.00 H new ATOM 85 N GLN A 9 -6.093 -5.965 5.595 1.00 0.00 N ATOM 86 CA GLN A 9 -4.937 -5.101 5.386 1.00 0.00 C ATOM 87 C GLN A 9 -5.165 -4.161 4.207 1.00 0.00 C ATOM 88 O GLN A 9 -5.201 -4.592 3.054 1.00 0.00 O ATOM 89 CB GLN A 9 -3.682 -5.942 5.148 1.00 0.00 C ATOM 90 CG GLN A 9 -2.422 -5.113 4.957 1.00 0.00 C ATOM 91 CD GLN A 9 -1.675 -4.879 6.256 1.00 0.00 C ATOM 92 OE1 GLN A 9 -1.558 -3.617 6.653 1.00 0.00 O flip ATOM 93 NE2 GLN A 9 -1.208 -5.822 6.896 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.570 -6.246 4.738 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.798 -4.499 6.284 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.540 -6.615 5.994 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.834 -6.565 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.764 -5.617 4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.687 -4.152 4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.321 -6.776 6.554 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.708 -5.649 7.768 1.00 0.00 H new ATOM 102 N CYS A 10 -5.321 -2.875 4.502 1.00 0.00 N ATOM 103 CA CYS A 10 -5.547 -1.874 3.467 1.00 0.00 C ATOM 104 C CYS A 10 -4.331 -1.752 2.553 1.00 0.00 C ATOM 105 O CYS A 10 -3.198 -1.975 2.979 1.00 0.00 O ATOM 106 CB CYS A 10 -5.860 -0.517 4.101 1.00 0.00 C ATOM 107 SG CYS A 10 -5.660 0.896 2.968 1.00 0.00 S ATOM 0 H CYS A 10 -5.295 -2.501 5.451 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.399 -2.193 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.885 -0.529 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.210 -0.372 4.964 1.00 0.00 H new ATOM 0 HG CYS A 10 -6.725 1.640 3.010 1.00 0.00 H new ATOM 112 N GLU A 11 -4.576 -1.397 1.296 1.00 0.00 N ATOM 113 CA GLU A 11 -3.501 -1.246 0.322 1.00 0.00 C ATOM 114 C GLU A 11 -3.126 0.223 0.148 1.00 0.00 C ATOM 115 O GLU A 11 -1.975 0.550 -0.144 1.00 0.00 O ATOM 116 CB GLU A 11 -3.916 -1.841 -1.025 1.00 0.00 C ATOM 117 CG GLU A 11 -5.012 -1.055 -1.725 1.00 0.00 C ATOM 118 CD GLU A 11 -5.210 -1.485 -3.166 1.00 0.00 C ATOM 119 OE1 GLU A 11 -4.205 -1.571 -3.903 1.00 0.00 O ATOM 120 OE2 GLU A 11 -6.369 -1.737 -3.556 1.00 0.00 O ATOM 0 H GLU A 11 -5.509 -1.209 0.928 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.629 -1.783 0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.043 -1.890 -1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.256 -2.865 -0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.948 -1.180 -1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.767 0.007 -1.697 1.00 0.00 H new ATOM 127 N ILE A 12 -4.105 1.102 0.330 1.00 0.00 N ATOM 128 CA ILE A 12 -3.878 2.536 0.194 1.00 0.00 C ATOM 129 C ILE A 12 -2.746 3.002 1.104 1.00 0.00 C ATOM 130 O ILE A 12 -1.693 3.433 0.633 1.00 0.00 O ATOM 131 CB ILE A 12 -5.149 3.341 0.521 1.00 0.00 C ATOM 132 CG1 ILE A 12 -6.241 3.053 -0.512 1.00 0.00 C ATOM 133 CG2 ILE A 12 -4.837 4.829 0.569 1.00 0.00 C ATOM 134 CD1 ILE A 12 -7.131 1.888 -0.141 1.00 0.00 C ATOM 0 H ILE A 12 -5.063 0.847 0.572 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.603 2.715 -0.845 1.00 0.00 H new ATOM 0 HB ILE A 12 -5.513 3.035 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.856 3.944 -0.637 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.774 2.850 -1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -5.746 5.384 0.801 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.089 5.019 1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.452 5.151 -0.399 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.881 1.742 -0.918 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.528 0.985 -0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.626 2.096 0.807 1.00 0.00 H new ATOM 146 N CYS A 13 -2.970 2.911 2.411 1.00 0.00 N ATOM 147 CA CYS A 13 -1.970 3.321 3.389 1.00 0.00 C ATOM 148 C CYS A 13 -1.255 2.109 3.978 1.00 0.00 C ATOM 149 O CYS A 13 -0.050 2.145 4.225 1.00 0.00 O ATOM 150 CB CYS A 13 -2.624 4.135 4.508 1.00 0.00 C ATOM 151 SG CYS A 13 -3.861 3.210 5.473 1.00 0.00 S ATOM 0 H CYS A 13 -3.836 2.557 2.817 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.234 3.942 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.847 4.495 5.183 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.101 5.013 4.073 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.511 2.405 4.686 1.00 0.00 H new ATOM 156 N GLY A 14 -2.007 1.035 4.200 1.00 0.00 N ATOM 157 CA GLY A 14 -1.429 -0.173 4.758 1.00 0.00 C ATOM 158 C GLY A 14 -1.955 -0.480 6.146 1.00 0.00 C ATOM 159 O GLY A 14 -1.266 -1.102 6.955 1.00 0.00 O ATOM 0 H GLY A 14 -3.006 0.980 4.003 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.643 -1.013 4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.345 -0.068 4.799 1.00 0.00 H new ATOM 163 N PHE A 15 -3.178 -0.042 6.424 1.00 0.00 N ATOM 164 CA PHE A 15 -3.795 -0.271 7.726 1.00 0.00 C ATOM 165 C PHE A 15 -4.288 -1.710 7.848 1.00 0.00 C ATOM 166 O PHE A 15 -4.223 -2.485 6.893 1.00 0.00 O ATOM 167 CB PHE A 15 -4.958 0.699 7.941 1.00 0.00 C ATOM 168 CG PHE A 15 -5.365 0.838 9.380 1.00 0.00 C ATOM 169 CD1 PHE A 15 -4.502 1.399 10.307 1.00 0.00 C ATOM 170 CD2 PHE A 15 -6.611 0.407 9.806 1.00 0.00 C ATOM 171 CE1 PHE A 15 -4.873 1.529 11.632 1.00 0.00 C ATOM 172 CE2 PHE A 15 -6.988 0.534 11.129 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.118 1.095 12.043 1.00 0.00 C ATOM 0 H PHE A 15 -3.762 0.474 5.766 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.041 -0.098 8.493 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.679 1.679 7.554 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -5.816 0.360 7.360 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.527 1.739 9.990 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.295 -0.033 9.096 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.191 1.969 12.344 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.962 0.195 11.448 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.411 1.194 13.078 1.00 0.00 H new ATOM 183 N THR A 16 -4.782 -2.061 9.031 1.00 0.00 N ATOM 184 CA THR A 16 -5.286 -3.406 9.281 1.00 0.00 C ATOM 185 C THR A 16 -6.517 -3.374 10.179 1.00 0.00 C ATOM 186 O THR A 16 -6.535 -2.683 11.198 1.00 0.00 O ATOM 187 CB THR A 16 -4.211 -4.296 9.933 1.00 0.00 C ATOM 188 OG1 THR A 16 -3.448 -3.533 10.874 1.00 0.00 O ATOM 189 CG2 THR A 16 -3.284 -4.885 8.880 1.00 0.00 C ATOM 0 H THR A 16 -4.844 -1.432 9.832 1.00 0.00 H new ATOM 0 HA THR A 16 -5.557 -3.827 8.313 1.00 0.00 H new ATOM 0 HB THR A 16 -4.713 -5.113 10.451 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.768 -4.106 11.285 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.533 -5.510 9.364 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.864 -5.489 8.182 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.790 -4.079 8.338 1.00 0.00 H new ATOM 197 N CYS A 17 -7.542 -4.127 9.796 1.00 0.00 N ATOM 198 CA CYS A 17 -8.778 -4.184 10.568 1.00 0.00 C ATOM 199 C CYS A 17 -9.464 -5.536 10.395 1.00 0.00 C ATOM 200 O CYS A 17 -9.440 -6.122 9.313 1.00 0.00 O ATOM 201 CB CYS A 17 -9.724 -3.061 10.141 1.00 0.00 C ATOM 202 SG CYS A 17 -10.717 -2.379 11.489 1.00 0.00 S ATOM 0 H CYS A 17 -7.542 -4.706 8.956 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.526 -4.055 11.621 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.138 -2.258 9.693 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.392 -3.438 9.367 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.973 -1.127 11.249 1.00 0.00 H new ATOM 208 N ARG A 18 -10.074 -6.026 11.470 1.00 0.00 N ATOM 209 CA ARG A 18 -10.764 -7.309 11.438 1.00 0.00 C ATOM 210 C ARG A 18 -12.142 -7.171 10.797 1.00 0.00 C ATOM 211 O ARG A 18 -12.487 -7.915 9.880 1.00 0.00 O ATOM 212 CB ARG A 18 -10.903 -7.873 12.854 1.00 0.00 C ATOM 213 CG ARG A 18 -9.571 -8.114 13.547 1.00 0.00 C ATOM 214 CD ARG A 18 -9.680 -9.209 14.596 1.00 0.00 C ATOM 215 NE ARG A 18 -10.503 -8.800 15.731 1.00 0.00 N ATOM 216 CZ ARG A 18 -10.898 -9.630 16.690 1.00 0.00 C ATOM 217 NH1 ARG A 18 -10.547 -10.908 16.651 1.00 0.00 N ATOM 218 NH2 ARG A 18 -11.646 -9.182 17.690 1.00 0.00 N ATOM 0 H ARG A 18 -10.104 -5.553 12.373 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.170 -7.997 10.836 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.496 -7.183 13.454 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.455 -8.812 12.810 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.819 -8.390 12.807 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.232 -7.191 14.017 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.107 -10.104 14.143 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.683 -9.474 14.948 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.790 -7.823 15.791 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.972 -11.256 15.883 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.852 -11.543 17.389 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.918 -8.200 17.723 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.949 -9.820 18.426 1.00 0.00 H new ATOM 232 N GLN A 19 -12.923 -6.214 11.288 1.00 0.00 N ATOM 233 CA GLN A 19 -14.263 -5.979 10.763 1.00 0.00 C ATOM 234 C GLN A 19 -14.202 -5.359 9.371 1.00 0.00 C ATOM 235 O GLN A 19 -13.534 -4.347 9.159 1.00 0.00 O ATOM 236 CB GLN A 19 -15.050 -5.067 11.706 1.00 0.00 C ATOM 237 CG GLN A 19 -15.251 -5.655 13.094 1.00 0.00 C ATOM 238 CD GLN A 19 -16.021 -4.729 14.014 1.00 0.00 C ATOM 239 OE1 GLN A 19 -17.205 -4.941 14.279 1.00 0.00 O ATOM 240 NE2 GLN A 19 -15.352 -3.693 14.507 1.00 0.00 N ATOM 0 H GLN A 19 -12.651 -5.590 12.047 1.00 0.00 H new ATOM 0 HA GLN A 19 -14.771 -6.941 10.690 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -14.528 -4.114 11.796 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -16.024 -4.856 11.265 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -15.784 -6.602 13.009 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.279 -5.874 13.536 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -14.372 -3.555 14.261 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.818 -3.035 15.132 1.00 0.00 H new ATOM 249 N LYS A 20 -14.903 -5.973 8.424 1.00 0.00 N ATOM 250 CA LYS A 20 -14.930 -5.483 7.052 1.00 0.00 C ATOM 251 C LYS A 20 -15.557 -4.093 6.983 1.00 0.00 C ATOM 252 O LYS A 20 -14.924 -3.138 6.534 1.00 0.00 O ATOM 253 CB LYS A 20 -15.709 -6.450 6.157 1.00 0.00 C ATOM 254 CG LYS A 20 -14.954 -7.730 5.843 1.00 0.00 C ATOM 255 CD LYS A 20 -13.953 -7.524 4.718 1.00 0.00 C ATOM 256 CE LYS A 20 -13.602 -8.839 4.038 1.00 0.00 C ATOM 257 NZ LYS A 20 -12.393 -8.712 3.177 1.00 0.00 N ATOM 0 H LYS A 20 -15.461 -6.812 8.582 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.902 -5.417 6.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.651 -6.704 6.644 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.958 -5.947 5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.433 -8.075 6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.661 -8.512 5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.366 -6.832 3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.047 -7.065 5.115 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.430 -9.605 4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.446 -9.172 3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.624 -9.011 2.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.076 -7.722 3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.634 -9.315 3.553 1.00 0.00 H new ATOM 271 N ALA A 21 -16.804 -3.989 7.431 1.00 0.00 N ATOM 272 CA ALA A 21 -17.514 -2.716 7.424 1.00 0.00 C ATOM 273 C ALA A 21 -16.578 -1.563 7.769 1.00 0.00 C ATOM 274 O ALA A 21 -16.568 -0.535 7.092 1.00 0.00 O ATOM 275 CB ALA A 21 -18.683 -2.758 8.396 1.00 0.00 C ATOM 0 H ALA A 21 -17.343 -4.771 7.803 1.00 0.00 H new ATOM 0 HA ALA A 21 -17.898 -2.549 6.418 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.204 -1.801 8.380 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.371 -3.551 8.103 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.313 -2.953 9.402 1.00 0.00 H new ATOM 281 N SER A 22 -15.792 -1.740 8.826 1.00 0.00 N ATOM 282 CA SER A 22 -14.855 -0.712 9.264 1.00 0.00 C ATOM 283 C SER A 22 -13.878 -0.357 8.147 1.00 0.00 C ATOM 284 O SER A 22 -13.641 0.818 7.864 1.00 0.00 O ATOM 285 CB SER A 22 -14.086 -1.185 10.499 1.00 0.00 C ATOM 286 OG SER A 22 -14.866 -1.037 11.673 1.00 0.00 O ATOM 0 H SER A 22 -15.785 -2.586 9.395 1.00 0.00 H new ATOM 0 HA SER A 22 -15.426 0.180 9.521 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.802 -2.230 10.376 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.163 -0.614 10.597 1.00 0.00 H new ATOM 0 HG SER A 22 -14.353 -1.348 12.448 1.00 0.00 H new ATOM 292 N LEU A 23 -13.314 -1.381 7.516 1.00 0.00 N ATOM 293 CA LEU A 23 -12.361 -1.179 6.430 1.00 0.00 C ATOM 294 C LEU A 23 -12.946 -0.266 5.356 1.00 0.00 C ATOM 295 O LEU A 23 -12.330 0.727 4.970 1.00 0.00 O ATOM 296 CB LEU A 23 -11.968 -2.523 5.814 1.00 0.00 C ATOM 297 CG LEU A 23 -10.769 -2.501 4.865 1.00 0.00 C ATOM 298 CD1 LEU A 23 -9.467 -2.460 5.650 1.00 0.00 C ATOM 299 CD2 LEU A 23 -10.798 -3.709 3.941 1.00 0.00 C ATOM 0 H LEU A 23 -13.500 -2.359 7.737 1.00 0.00 H new ATOM 0 HA LEU A 23 -11.472 -0.702 6.843 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -11.753 -3.222 6.623 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -12.828 -2.917 5.272 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.830 -1.600 4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.625 -2.445 4.958 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.444 -1.563 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.398 -3.342 6.286 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.937 -3.677 3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -10.762 -4.622 4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.715 -3.695 3.352 1.00 0.00 H new ATOM 311 N ASN A 24 -14.138 -0.609 4.880 1.00 0.00 N ATOM 312 CA ASN A 24 -14.806 0.180 3.852 1.00 0.00 C ATOM 313 C ASN A 24 -14.940 1.637 4.286 1.00 0.00 C ATOM 314 O ASN A 24 -14.803 2.552 3.474 1.00 0.00 O ATOM 315 CB ASN A 24 -16.188 -0.402 3.550 1.00 0.00 C ATOM 316 CG ASN A 24 -16.112 -1.800 2.967 1.00 0.00 C ATOM 317 OD1 ASN A 24 -15.969 -1.973 1.757 1.00 0.00 O ATOM 318 ND2 ASN A 24 -16.207 -2.806 3.829 1.00 0.00 N ATOM 0 H ASN A 24 -14.661 -1.428 5.190 1.00 0.00 H new ATOM 0 HA ASN A 24 -14.198 0.142 2.948 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -16.778 -0.425 4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -16.710 0.252 2.852 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -16.162 -3.769 3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -16.325 -2.616 4.824 1.00 0.00 H new ATOM 325 N TRP A 25 -15.207 1.843 5.570 1.00 0.00 N ATOM 326 CA TRP A 25 -15.358 3.189 6.112 1.00 0.00 C ATOM 327 C TRP A 25 -14.014 3.906 6.172 1.00 0.00 C ATOM 328 O TRP A 25 -13.952 5.135 6.120 1.00 0.00 O ATOM 329 CB TRP A 25 -15.982 3.132 7.508 1.00 0.00 C ATOM 330 CG TRP A 25 -15.664 4.329 8.350 1.00 0.00 C ATOM 331 CD1 TRP A 25 -14.523 4.547 9.069 1.00 0.00 C ATOM 332 CD2 TRP A 25 -16.499 5.473 8.564 1.00 0.00 C ATOM 333 NE1 TRP A 25 -14.598 5.757 9.715 1.00 0.00 N ATOM 334 CE2 TRP A 25 -15.800 6.345 9.421 1.00 0.00 C ATOM 335 CE3 TRP A 25 -17.767 5.846 8.112 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -16.329 7.564 9.835 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -18.291 7.057 8.525 1.00 0.00 C ATOM 338 CH2 TRP A 25 -17.573 7.904 9.378 1.00 0.00 C ATOM 0 H TRP A 25 -15.323 1.096 6.255 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.018 3.749 5.449 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -17.064 3.042 7.411 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.632 2.235 8.018 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -13.685 3.868 9.122 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -13.876 6.153 10.316 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -18.328 5.200 7.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.777 8.218 10.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -19.271 7.355 8.184 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -18.010 8.844 9.681 1.00 0.00 H new ATOM 349 N HIS A 26 -12.939 3.132 6.282 1.00 0.00 N ATOM 350 CA HIS A 26 -11.595 3.694 6.348 1.00 0.00 C ATOM 351 C HIS A 26 -11.007 3.862 4.950 1.00 0.00 C ATOM 352 O HIS A 26 -10.019 4.572 4.764 1.00 0.00 O ATOM 353 CB HIS A 26 -10.686 2.801 7.193 1.00 0.00 C ATOM 354 CG HIS A 26 -9.250 2.838 6.770 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.324 3.698 7.324 1.00 0.00 N ATOM 356 CD2 HIS A 26 -8.580 2.113 5.844 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.149 3.501 6.755 1.00 0.00 C ATOM 358 NE2 HIS A 26 -7.277 2.545 5.853 1.00 0.00 N ATOM 0 H HIS A 26 -12.973 2.114 6.327 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.662 4.676 6.815 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -10.757 3.108 8.236 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.046 1.774 7.138 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -8.517 4.379 8.058 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -8.994 1.339 5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.238 4.032 6.988 1.00 0.00 H new ATOM 366 N GLN A 27 -11.620 3.203 3.972 1.00 0.00 N ATOM 367 CA GLN A 27 -11.156 3.279 2.592 1.00 0.00 C ATOM 368 C GLN A 27 -11.858 4.405 1.842 1.00 0.00 C ATOM 369 O GLN A 27 -11.222 5.178 1.125 1.00 0.00 O ATOM 370 CB GLN A 27 -11.395 1.947 1.878 1.00 0.00 C ATOM 371 CG GLN A 27 -10.491 0.826 2.362 1.00 0.00 C ATOM 372 CD GLN A 27 -10.526 -0.387 1.453 1.00 0.00 C ATOM 373 OE1 GLN A 27 -11.496 -0.604 0.726 1.00 0.00 O ATOM 374 NE2 GLN A 27 -9.466 -1.185 1.488 1.00 0.00 N ATOM 0 H GLN A 27 -12.439 2.611 4.110 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.087 3.489 2.606 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.434 1.650 2.019 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.245 2.086 0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.467 1.194 2.431 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.792 0.531 3.367 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.684 -0.967 2.106 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.433 -2.016 0.897 1.00 0.00 H new ATOM 383 N ARG A 28 -13.173 4.493 2.013 1.00 0.00 N ATOM 384 CA ARG A 28 -13.962 5.525 1.351 1.00 0.00 C ATOM 385 C ARG A 28 -13.322 6.898 1.529 1.00 0.00 C ATOM 386 O ARG A 28 -13.424 7.762 0.658 1.00 0.00 O ATOM 387 CB ARG A 28 -15.389 5.540 1.904 1.00 0.00 C ATOM 388 CG ARG A 28 -15.528 6.309 3.207 1.00 0.00 C ATOM 389 CD ARG A 28 -16.912 6.134 3.812 1.00 0.00 C ATOM 390 NE ARG A 28 -17.842 7.164 3.357 1.00 0.00 N ATOM 391 CZ ARG A 28 -19.162 7.011 3.349 1.00 0.00 C ATOM 392 NH1 ARG A 28 -19.704 5.876 3.769 1.00 0.00 N ATOM 393 NH2 ARG A 28 -19.942 7.995 2.920 1.00 0.00 N ATOM 0 H ARG A 28 -13.714 3.862 2.604 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.994 5.294 0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.054 5.979 1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.720 4.513 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.774 5.966 3.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -15.339 7.367 3.028 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.302 5.151 3.547 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.839 6.166 4.899 1.00 0.00 H new ATOM 0 HE ARG A 28 -17.457 8.049 3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -19.107 5.118 4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -20.718 5.761 3.762 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -19.528 8.869 2.596 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.955 7.877 2.914 1.00 0.00 H new ATOM 407 N LYS A 29 -12.661 7.093 2.665 1.00 0.00 N ATOM 408 CA LYS A 29 -12.002 8.361 2.960 1.00 0.00 C ATOM 409 C LYS A 29 -10.801 8.575 2.044 1.00 0.00 C ATOM 410 O LYS A 29 -10.539 9.693 1.598 1.00 0.00 O ATOM 411 CB LYS A 29 -11.555 8.399 4.423 1.00 0.00 C ATOM 412 CG LYS A 29 -10.181 7.793 4.655 1.00 0.00 C ATOM 413 CD LYS A 29 -9.714 8.003 6.085 1.00 0.00 C ATOM 414 CE LYS A 29 -10.211 6.897 7.003 1.00 0.00 C ATOM 415 NZ LYS A 29 -11.586 7.170 7.505 1.00 0.00 N ATOM 0 H LYS A 29 -12.567 6.389 3.397 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.718 9.164 2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.549 9.434 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.286 7.866 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.211 6.726 4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.464 8.241 3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.625 8.037 6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.072 8.966 6.448 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.202 5.948 6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.530 6.792 7.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.692 6.772 8.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.746 8.197 7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.282 6.732 6.868 1.00 0.00 H new ATOM 429 N HIS A 30 -10.074 7.497 1.766 1.00 0.00 N ATOM 430 CA HIS A 30 -8.902 7.568 0.902 1.00 0.00 C ATOM 431 C HIS A 30 -9.246 8.234 -0.427 1.00 0.00 C ATOM 432 O HIS A 30 -8.497 9.075 -0.923 1.00 0.00 O ATOM 433 CB HIS A 30 -8.340 6.167 0.653 1.00 0.00 C ATOM 434 CG HIS A 30 -7.575 5.614 1.816 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.450 4.346 2.271 1.00 0.00 N flip ATOM 436 CD2 HIS A 30 -6.821 6.400 2.663 1.00 0.00 C flip ATOM 437 CE1 HIS A 30 -6.631 4.387 3.373 1.00 0.00 C flip ATOM 438 NE2 HIS A 30 -6.265 5.638 3.588 1.00 0.00 N flip ATOM 0 H HIS A 30 -10.276 6.565 2.127 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.146 8.171 1.406 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.162 5.492 0.415 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.688 6.196 -0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.704 7.471 2.582 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.335 3.535 3.967 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.657 5.961 4.340 1.00 0.00 H new ATOM 521 N LEU A 37 -1.706 12.940 -1.992 1.00 0.00 N ATOM 522 CA LEU A 37 -0.721 12.252 -2.820 1.00 0.00 C ATOM 523 C LEU A 37 -0.467 13.019 -4.114 1.00 0.00 C ATOM 524 O LEU A 37 -1.389 13.265 -4.893 1.00 0.00 O ATOM 525 CB LEU A 37 -1.195 10.833 -3.139 1.00 0.00 C ATOM 526 CG LEU A 37 -1.854 10.071 -1.989 1.00 0.00 C ATOM 527 CD1 LEU A 37 -1.221 10.458 -0.661 1.00 0.00 C ATOM 528 CD2 LEU A 37 -3.352 10.334 -1.964 1.00 0.00 C ATOM 0 HA LEU A 37 0.213 12.199 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.903 10.885 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.339 10.255 -3.488 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.695 9.004 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.703 9.906 0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.158 10.218 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.348 11.528 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.804 9.784 -1.139 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.532 11.401 -1.830 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.795 10.006 -2.905 1.00 0.00 H new ATOM 540 N ARG A 38 0.789 13.392 -4.338 1.00 0.00 N ATOM 541 CA ARG A 38 1.164 14.130 -5.538 1.00 0.00 C ATOM 542 C ARG A 38 2.156 13.332 -6.379 1.00 0.00 C ATOM 543 O ARG A 38 2.260 13.529 -7.590 1.00 0.00 O ATOM 544 CB ARG A 38 1.770 15.483 -5.162 1.00 0.00 C ATOM 545 CG ARG A 38 3.033 15.373 -4.322 1.00 0.00 C ATOM 546 CD ARG A 38 2.721 15.452 -2.836 1.00 0.00 C ATOM 547 NE ARG A 38 1.896 16.612 -2.511 1.00 0.00 N ATOM 548 CZ ARG A 38 2.389 17.823 -2.277 1.00 0.00 C ATOM 549 NH1 ARG A 38 3.697 18.032 -2.334 1.00 0.00 N ATOM 550 NH2 ARG A 38 1.574 18.829 -1.988 1.00 0.00 N ATOM 0 H ARG A 38 1.564 13.195 -3.704 1.00 0.00 H new ATOM 0 HA ARG A 38 0.263 14.295 -6.129 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.997 16.036 -6.074 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.028 16.064 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.536 14.431 -4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.723 16.172 -4.593 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.207 14.543 -2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.653 15.500 -2.272 1.00 0.00 H new ATOM 0 HE ARG A 38 0.885 16.485 -2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.327 17.262 -2.558 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.073 18.963 -2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.567 18.673 -1.945 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.954 19.758 -1.809 1.00 0.00 H new ATOM 564 N PHE A 39 2.884 12.430 -5.728 1.00 0.00 N ATOM 565 CA PHE A 39 3.869 11.603 -6.415 1.00 0.00 C ATOM 566 C PHE A 39 3.303 10.218 -6.714 1.00 0.00 C ATOM 567 O PHE A 39 3.222 9.352 -5.843 1.00 0.00 O ATOM 568 CB PHE A 39 5.138 11.477 -5.570 1.00 0.00 C ATOM 569 CG PHE A 39 5.718 12.799 -5.157 1.00 0.00 C ATOM 570 CD1 PHE A 39 6.553 13.502 -6.010 1.00 0.00 C ATOM 571 CD2 PHE A 39 5.427 13.340 -3.914 1.00 0.00 C ATOM 572 CE1 PHE A 39 7.088 14.719 -5.632 1.00 0.00 C ATOM 573 CE2 PHE A 39 5.958 14.557 -3.532 1.00 0.00 C ATOM 574 CZ PHE A 39 6.790 15.247 -4.391 1.00 0.00 C ATOM 0 H PHE A 39 2.810 12.254 -4.726 1.00 0.00 H new ATOM 0 HA PHE A 39 4.117 12.086 -7.360 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.914 10.893 -4.677 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.887 10.921 -6.134 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.789 13.094 -6.982 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.778 12.804 -3.237 1.00 0.00 H new ATOM 0 HE1 PHE A 39 7.738 15.256 -6.306 1.00 0.00 H new ATOM 0 HE2 PHE A 39 5.722 14.968 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.207 16.198 -4.093 1.00 0.00 H new ATOM 584 N PRO A 40 2.901 10.003 -7.975 1.00 0.00 N ATOM 585 CA PRO A 40 2.336 8.725 -8.419 1.00 0.00 C ATOM 586 C PRO A 40 3.377 7.612 -8.457 1.00 0.00 C ATOM 587 O PRO A 40 4.575 7.863 -8.316 1.00 0.00 O ATOM 588 CB PRO A 40 1.829 9.032 -9.830 1.00 0.00 C ATOM 589 CG PRO A 40 2.666 10.175 -10.293 1.00 0.00 C ATOM 590 CD PRO A 40 2.968 10.990 -9.066 1.00 0.00 C ATOM 0 HA PRO A 40 1.561 8.365 -7.742 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.939 8.169 -10.487 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.771 9.294 -9.822 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.584 9.822 -10.763 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.136 10.771 -11.037 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.951 11.457 -9.126 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.243 11.792 -8.928 1.00 0.00 H new ATOM 598 N CYS A 41 2.915 6.381 -8.650 1.00 0.00 N ATOM 599 CA CYS A 41 3.806 5.229 -8.707 1.00 0.00 C ATOM 600 C CYS A 41 3.985 4.751 -10.145 1.00 0.00 C ATOM 601 O CYS A 41 3.056 4.218 -10.752 1.00 0.00 O ATOM 602 CB CYS A 41 3.258 4.091 -7.844 1.00 0.00 C ATOM 603 SG CYS A 41 4.409 2.695 -7.636 1.00 0.00 S ATOM 0 H CYS A 41 1.927 6.156 -8.770 1.00 0.00 H new ATOM 0 HA CYS A 41 4.778 5.533 -8.320 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.001 4.486 -6.861 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.334 3.723 -8.291 1.00 0.00 H new ATOM 0 HG CYS A 41 5.578 3.024 -8.099 1.00 0.00 H new ATOM 608 N GLU A 42 5.185 4.945 -10.682 1.00 0.00 N ATOM 609 CA GLU A 42 5.485 4.534 -12.049 1.00 0.00 C ATOM 610 C GLU A 42 5.541 3.013 -12.159 1.00 0.00 C ATOM 611 O GLU A 42 5.825 2.467 -13.226 1.00 0.00 O ATOM 612 CB GLU A 42 6.814 5.139 -12.507 1.00 0.00 C ATOM 613 CG GLU A 42 8.020 4.593 -11.762 1.00 0.00 C ATOM 614 CD GLU A 42 9.321 4.827 -12.506 1.00 0.00 C ATOM 615 OE1 GLU A 42 9.676 6.004 -12.725 1.00 0.00 O ATOM 616 OE2 GLU A 42 9.983 3.832 -12.868 1.00 0.00 O ATOM 0 H GLU A 42 5.965 5.384 -10.192 1.00 0.00 H new ATOM 0 HA GLU A 42 4.686 4.899 -12.695 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.941 4.951 -13.573 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.776 6.220 -12.376 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.078 5.062 -10.780 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.887 3.524 -11.598 1.00 0.00 H new ATOM 623 N PHE A 43 5.268 2.335 -11.050 1.00 0.00 N ATOM 624 CA PHE A 43 5.289 0.877 -11.021 1.00 0.00 C ATOM 625 C PHE A 43 3.880 0.310 -11.172 1.00 0.00 C ATOM 626 O PHE A 43 3.626 -0.532 -12.034 1.00 0.00 O ATOM 627 CB PHE A 43 5.913 0.380 -9.715 1.00 0.00 C ATOM 628 CG PHE A 43 7.370 0.040 -9.839 1.00 0.00 C ATOM 629 CD1 PHE A 43 7.775 -1.093 -10.527 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.336 0.852 -9.266 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.115 -1.409 -10.643 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.678 0.541 -9.380 1.00 0.00 C ATOM 633 CZ PHE A 43 10.068 -0.592 -10.068 1.00 0.00 C ATOM 0 H PHE A 43 5.030 2.771 -10.159 1.00 0.00 H new ATOM 0 HA PHE A 43 5.894 0.531 -11.859 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.791 1.145 -8.949 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.370 -0.502 -9.375 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.034 -1.737 -10.978 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.037 1.737 -8.725 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.417 -2.294 -11.183 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.421 1.183 -8.931 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.116 -0.838 -10.156 1.00 0.00 H new ATOM 643 N CYS A 44 2.967 0.778 -10.327 1.00 0.00 N ATOM 644 CA CYS A 44 1.584 0.318 -10.364 1.00 0.00 C ATOM 645 C CYS A 44 0.636 1.471 -10.686 1.00 0.00 C ATOM 646 O CYS A 44 -0.427 1.270 -11.272 1.00 0.00 O ATOM 647 CB CYS A 44 1.199 -0.315 -9.026 1.00 0.00 C ATOM 648 SG CYS A 44 1.286 0.828 -7.610 1.00 0.00 S ATOM 0 H CYS A 44 3.160 1.476 -9.608 1.00 0.00 H new ATOM 0 HA CYS A 44 1.497 -0.431 -11.151 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.185 -0.708 -9.100 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.856 -1.163 -8.835 1.00 0.00 H new ATOM 0 HG CYS A 44 2.420 1.463 -7.634 1.00 0.00 H new ATOM 653 N GLY A 45 1.031 2.680 -10.297 1.00 0.00 N ATOM 654 CA GLY A 45 0.206 3.846 -10.552 1.00 0.00 C ATOM 655 C GLY A 45 -0.272 4.509 -9.275 1.00 0.00 C ATOM 656 O GLY A 45 -0.921 5.554 -9.314 1.00 0.00 O ATOM 0 H GLY A 45 1.907 2.872 -9.810 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.773 4.566 -11.141 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.657 3.553 -11.150 1.00 0.00 H new ATOM 660 N LYS A 46 0.047 3.898 -8.139 1.00 0.00 N ATOM 661 CA LYS A 46 -0.354 4.434 -6.843 1.00 0.00 C ATOM 662 C LYS A 46 0.054 5.898 -6.710 1.00 0.00 C ATOM 663 O LYS A 46 0.621 6.480 -7.634 1.00 0.00 O ATOM 664 CB LYS A 46 0.272 3.614 -5.713 1.00 0.00 C ATOM 665 CG LYS A 46 -0.563 2.416 -5.296 1.00 0.00 C ATOM 666 CD LYS A 46 0.109 1.627 -4.185 1.00 0.00 C ATOM 667 CE LYS A 46 -0.365 2.082 -2.813 1.00 0.00 C ATOM 668 NZ LYS A 46 0.449 3.215 -2.293 1.00 0.00 N ATOM 0 H LYS A 46 0.582 3.031 -8.089 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.440 4.370 -6.771 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.256 3.268 -6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.423 4.260 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.544 2.754 -4.961 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.726 1.767 -6.157 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.104 0.565 -4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.190 1.746 -4.256 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.411 2.383 -2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.312 1.246 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.660 3.058 -1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.339 3.277 -2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.083 4.102 -2.401 1.00 0.00 H new ATOM 682 N ARG A 47 -0.238 6.486 -5.554 1.00 0.00 N ATOM 683 CA ARG A 47 0.099 7.881 -5.301 1.00 0.00 C ATOM 684 C ARG A 47 0.427 8.102 -3.827 1.00 0.00 C ATOM 685 O ARG A 47 -0.240 7.562 -2.944 1.00 0.00 O ATOM 686 CB ARG A 47 -1.058 8.791 -5.719 1.00 0.00 C ATOM 687 CG ARG A 47 -1.403 8.698 -7.196 1.00 0.00 C ATOM 688 CD ARG A 47 -2.730 9.375 -7.502 1.00 0.00 C ATOM 689 NE ARG A 47 -2.945 9.534 -8.937 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.952 10.710 -9.554 1.00 0.00 C ATOM 691 NH1 ARG A 47 -2.756 11.825 -8.863 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.154 10.773 -10.864 1.00 0.00 N ATOM 0 H ARG A 47 -0.707 6.018 -4.779 1.00 0.00 H new ATOM 0 HA ARG A 47 0.980 8.129 -5.893 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.940 8.536 -5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.803 9.823 -5.479 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.612 9.162 -7.785 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.450 7.651 -7.494 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.543 8.787 -7.077 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.758 10.353 -7.021 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.098 8.695 -9.497 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.600 11.780 -7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.762 12.727 -9.339 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.304 9.917 -11.399 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.159 11.677 -11.336 1.00 0.00 H new ATOM 706 N PHE A 48 1.458 8.899 -3.568 1.00 0.00 N ATOM 707 CA PHE A 48 1.875 9.191 -2.202 1.00 0.00 C ATOM 708 C PHE A 48 2.020 10.694 -1.986 1.00 0.00 C ATOM 709 O PHE A 48 2.141 11.460 -2.942 1.00 0.00 O ATOM 710 CB PHE A 48 3.200 8.490 -1.891 1.00 0.00 C ATOM 711 CG PHE A 48 3.139 6.997 -2.046 1.00 0.00 C ATOM 712 CD1 PHE A 48 2.840 6.427 -3.273 1.00 0.00 C ATOM 713 CD2 PHE A 48 3.382 6.164 -0.966 1.00 0.00 C ATOM 714 CE1 PHE A 48 2.782 5.054 -3.419 1.00 0.00 C ATOM 715 CE2 PHE A 48 3.327 4.790 -1.106 1.00 0.00 C ATOM 716 CZ PHE A 48 3.027 4.234 -2.334 1.00 0.00 C ATOM 0 H PHE A 48 2.020 9.354 -4.287 1.00 0.00 H new ATOM 0 HA PHE A 48 1.105 8.818 -1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.974 8.884 -2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.498 8.729 -0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.650 7.063 -4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.617 6.593 -0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.545 4.622 -4.380 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.518 4.152 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.984 3.161 -2.446 1.00 0.00 H new ATOM 726 N GLU A 49 2.005 11.109 -0.723 1.00 0.00 N ATOM 727 CA GLU A 49 2.133 12.521 -0.382 1.00 0.00 C ATOM 728 C GLU A 49 3.570 12.998 -0.570 1.00 0.00 C ATOM 729 O GLU A 49 3.847 14.198 -0.546 1.00 0.00 O ATOM 730 CB GLU A 49 1.689 12.762 1.062 1.00 0.00 C ATOM 731 CG GLU A 49 2.115 11.663 2.021 1.00 0.00 C ATOM 732 CD GLU A 49 2.353 12.177 3.428 1.00 0.00 C ATOM 733 OE1 GLU A 49 3.140 13.134 3.584 1.00 0.00 O ATOM 734 OE2 GLU A 49 1.754 11.622 4.372 1.00 0.00 O ATOM 0 H GLU A 49 1.906 10.488 0.080 1.00 0.00 H new ATOM 0 HA GLU A 49 1.489 13.090 -1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.099 13.712 1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.603 12.855 1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.347 10.890 2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.027 11.195 1.650 1.00 0.00 H new ATOM 741 N LYS A 50 4.482 12.050 -0.756 1.00 0.00 N ATOM 742 CA LYS A 50 5.892 12.371 -0.949 1.00 0.00 C ATOM 743 C LYS A 50 6.616 11.234 -1.663 1.00 0.00 C ATOM 744 O LYS A 50 6.137 10.102 -1.723 1.00 0.00 O ATOM 745 CB LYS A 50 6.561 12.650 0.398 1.00 0.00 C ATOM 746 CG LYS A 50 5.931 11.898 1.558 1.00 0.00 C ATOM 747 CD LYS A 50 6.733 12.072 2.837 1.00 0.00 C ATOM 748 CE LYS A 50 6.599 13.483 3.391 1.00 0.00 C ATOM 749 NZ LYS A 50 6.785 13.518 4.868 1.00 0.00 N ATOM 0 H LYS A 50 4.270 11.052 -0.777 1.00 0.00 H new ATOM 0 HA LYS A 50 5.954 13.264 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.616 12.382 0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.516 13.720 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.913 12.255 1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.863 10.838 1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.392 11.353 3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.783 11.855 2.642 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.336 14.131 2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.616 13.880 3.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.686 14.496 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.066 12.920 5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.733 13.163 5.107 1.00 0.00 H new ATOM 763 N PRO A 51 7.799 11.540 -2.217 1.00 0.00 N ATOM 764 CA PRO A 51 8.615 10.557 -2.935 1.00 0.00 C ATOM 765 C PRO A 51 9.211 9.508 -2.003 1.00 0.00 C ATOM 766 O PRO A 51 9.260 8.323 -2.335 1.00 0.00 O ATOM 767 CB PRO A 51 9.722 11.406 -3.563 1.00 0.00 C ATOM 768 CG PRO A 51 9.823 12.606 -2.686 1.00 0.00 C ATOM 769 CD PRO A 51 8.431 12.870 -2.184 1.00 0.00 C ATOM 0 HA PRO A 51 8.029 9.992 -3.660 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.666 10.862 -3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.475 11.684 -4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.509 12.428 -1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.207 13.463 -3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.439 13.286 -1.177 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.903 13.582 -2.819 1.00 0.00 H new ATOM 777 N ASP A 52 9.664 9.950 -0.835 1.00 0.00 N ATOM 778 CA ASP A 52 10.256 9.048 0.147 1.00 0.00 C ATOM 779 C ASP A 52 9.374 7.823 0.361 1.00 0.00 C ATOM 780 O ASP A 52 9.871 6.711 0.540 1.00 0.00 O ATOM 781 CB ASP A 52 10.472 9.776 1.475 1.00 0.00 C ATOM 782 CG ASP A 52 10.533 8.824 2.653 1.00 0.00 C ATOM 783 OD1 ASP A 52 11.365 7.893 2.621 1.00 0.00 O ATOM 784 OD2 ASP A 52 9.750 9.011 3.607 1.00 0.00 O ATOM 0 H ASP A 52 9.633 10.927 -0.545 1.00 0.00 H new ATOM 0 HA ASP A 52 11.221 8.715 -0.237 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.398 10.349 1.426 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.664 10.490 1.630 1.00 0.00 H new ATOM 789 N SER A 53 8.062 8.034 0.343 1.00 0.00 N ATOM 790 CA SER A 53 7.109 6.948 0.541 1.00 0.00 C ATOM 791 C SER A 53 6.935 6.139 -0.741 1.00 0.00 C ATOM 792 O SER A 53 6.648 4.942 -0.700 1.00 0.00 O ATOM 793 CB SER A 53 5.758 7.502 0.996 1.00 0.00 C ATOM 794 OG SER A 53 5.027 6.530 1.723 1.00 0.00 O ATOM 0 H SER A 53 7.634 8.948 0.193 1.00 0.00 H new ATOM 0 HA SER A 53 7.502 6.289 1.316 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.914 8.384 1.617 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.181 7.821 0.128 1.00 0.00 H new ATOM 0 HG SER A 53 4.168 6.909 2.004 1.00 0.00 H new ATOM 800 N VAL A 54 7.109 6.802 -1.880 1.00 0.00 N ATOM 801 CA VAL A 54 6.973 6.146 -3.175 1.00 0.00 C ATOM 802 C VAL A 54 8.151 5.218 -3.448 1.00 0.00 C ATOM 803 O VAL A 54 7.990 4.152 -4.042 1.00 0.00 O ATOM 804 CB VAL A 54 6.867 7.174 -4.317 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.510 6.633 -5.584 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.413 7.547 -4.564 1.00 0.00 C ATOM 0 H VAL A 54 7.344 7.793 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 54 6.055 5.560 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 54 7.405 8.075 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.425 7.373 -6.380 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.563 6.421 -5.396 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.004 5.716 -5.886 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.356 8.274 -5.374 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.850 6.655 -4.837 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.989 7.980 -3.658 1.00 0.00 H new ATOM 816 N ALA A 55 9.336 5.631 -3.011 1.00 0.00 N ATOM 817 CA ALA A 55 10.542 4.836 -3.206 1.00 0.00 C ATOM 818 C ALA A 55 10.536 3.601 -2.312 1.00 0.00 C ATOM 819 O ALA A 55 10.987 2.529 -2.715 1.00 0.00 O ATOM 820 CB ALA A 55 11.780 5.680 -2.937 1.00 0.00 C ATOM 0 H ALA A 55 9.487 6.512 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 55 10.563 4.501 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.673 5.074 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.798 6.528 -3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.756 6.044 -1.910 1.00 0.00 H new ATOM 826 N ALA A 56 10.023 3.759 -1.096 1.00 0.00 N ATOM 827 CA ALA A 56 9.958 2.656 -0.146 1.00 0.00 C ATOM 828 C ALA A 56 8.861 1.668 -0.526 1.00 0.00 C ATOM 829 O ALA A 56 9.029 0.455 -0.390 1.00 0.00 O ATOM 830 CB ALA A 56 9.729 3.186 1.262 1.00 0.00 C ATOM 0 H ALA A 56 9.647 4.640 -0.746 1.00 0.00 H new ATOM 0 HA ALA A 56 10.911 2.128 -0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.682 2.352 1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 56 10.550 3.847 1.540 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.790 3.739 1.294 1.00 0.00 H new ATOM 836 N HIS A 57 7.737 2.193 -1.003 1.00 0.00 N ATOM 837 CA HIS A 57 6.611 1.356 -1.404 1.00 0.00 C ATOM 838 C HIS A 57 7.043 0.326 -2.443 1.00 0.00 C ATOM 839 O HIS A 57 6.555 -0.805 -2.450 1.00 0.00 O ATOM 840 CB HIS A 57 5.480 2.219 -1.964 1.00 0.00 C ATOM 841 CG HIS A 57 4.645 1.519 -2.990 1.00 0.00 C ATOM 842 ND1 HIS A 57 3.872 0.413 -2.705 1.00 0.00 N ATOM 843 CD2 HIS A 57 4.462 1.774 -4.307 1.00 0.00 C ATOM 844 CE1 HIS A 57 3.252 0.017 -3.802 1.00 0.00 C ATOM 845 NE2 HIS A 57 3.592 0.827 -4.788 1.00 0.00 N ATOM 0 H HIS A 57 7.581 3.194 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 57 6.251 0.827 -0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 57 4.839 2.540 -1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 57 5.906 3.119 -2.407 1.00 0.00 H new ATOM 0 HD2 HIS A 57 4.916 2.574 -4.874 1.00 0.00 H new ATOM 0 HE1 HIS A 57 2.581 -0.826 -3.879 1.00 0.00 H new ATOM 0 HE2 HIS A 57 3.262 0.760 -5.751 1.00 0.00 H new ATOM 853 N ARG A 58 7.960 0.724 -3.319 1.00 0.00 N ATOM 854 CA ARG A 58 8.456 -0.164 -4.363 1.00 0.00 C ATOM 855 C ARG A 58 9.268 -1.308 -3.763 1.00 0.00 C ATOM 856 O ARG A 58 9.424 -2.362 -4.380 1.00 0.00 O ATOM 857 CB ARG A 58 9.313 0.616 -5.361 1.00 0.00 C ATOM 858 CG ARG A 58 8.605 1.818 -5.964 1.00 0.00 C ATOM 859 CD ARG A 58 9.596 2.827 -6.521 1.00 0.00 C ATOM 860 NE ARG A 58 8.938 4.054 -6.964 1.00 0.00 N ATOM 861 CZ ARG A 58 9.424 4.848 -7.911 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.567 4.546 -8.512 1.00 0.00 N ATOM 863 NH2 ARG A 58 8.767 5.947 -8.258 1.00 0.00 N ATOM 0 H ARG A 58 8.374 1.656 -3.326 1.00 0.00 H new ATOM 0 HA ARG A 58 7.597 -0.586 -4.885 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.221 0.953 -4.861 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.621 -0.054 -6.164 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.936 1.487 -6.758 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.986 2.296 -5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.336 3.068 -5.758 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.135 2.382 -7.358 1.00 0.00 H new ATOM 0 HE ARG A 58 8.057 4.315 -6.522 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.075 3.702 -8.247 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.938 5.158 -9.239 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.888 6.183 -7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 58 9.141 6.556 -8.985 1.00 0.00 H new ATOM 877 N SER A 59 9.783 -1.093 -2.557 1.00 0.00 N ATOM 878 CA SER A 59 10.583 -2.104 -1.876 1.00 0.00 C ATOM 879 C SER A 59 9.712 -2.962 -0.964 1.00 0.00 C ATOM 880 O SER A 59 10.182 -3.932 -0.368 1.00 0.00 O ATOM 881 CB SER A 59 11.695 -1.441 -1.061 1.00 0.00 C ATOM 882 OG SER A 59 12.555 -0.682 -1.894 1.00 0.00 O ATOM 0 H SER A 59 9.661 -0.228 -2.031 1.00 0.00 H new ATOM 0 HA SER A 59 11.031 -2.748 -2.633 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.257 -0.795 -0.300 1.00 0.00 H new ATOM 0 HB3 SER A 59 12.271 -2.204 -0.538 1.00 0.00 H new ATOM 0 HG SER A 59 13.256 -0.267 -1.349 1.00 0.00 H new ATOM 888 N LYS A 60 8.438 -2.599 -0.861 1.00 0.00 N ATOM 889 CA LYS A 60 7.498 -3.335 -0.023 1.00 0.00 C ATOM 890 C LYS A 60 6.369 -3.926 -0.862 1.00 0.00 C ATOM 891 O LYS A 60 5.747 -4.914 -0.474 1.00 0.00 O ATOM 892 CB LYS A 60 6.919 -2.418 1.056 1.00 0.00 C ATOM 893 CG LYS A 60 7.977 -1.688 1.866 1.00 0.00 C ATOM 894 CD LYS A 60 8.845 -2.656 2.651 1.00 0.00 C ATOM 895 CE LYS A 60 9.327 -2.041 3.956 1.00 0.00 C ATOM 896 NZ LYS A 60 9.890 -3.066 4.878 1.00 0.00 N ATOM 0 H LYS A 60 8.032 -1.799 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 60 8.038 -4.152 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 60 6.264 -1.685 0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.301 -3.010 1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.603 -1.096 1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 60 7.495 -0.992 2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.280 -3.564 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.704 -2.949 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.086 -1.288 3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 60 8.498 -1.530 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.207 -2.607 5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.159 -3.771 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.698 -3.537 4.422 1.00 0.00 H new ATOM 910 N SER A 61 6.112 -3.314 -2.014 1.00 0.00 N ATOM 911 CA SER A 61 5.056 -3.779 -2.906 1.00 0.00 C ATOM 912 C SER A 61 5.633 -4.211 -4.251 1.00 0.00 C ATOM 913 O SER A 61 5.088 -5.089 -4.920 1.00 0.00 O ATOM 914 CB SER A 61 4.015 -2.678 -3.116 1.00 0.00 C ATOM 915 OG SER A 61 2.738 -3.229 -3.388 1.00 0.00 O ATOM 0 H SER A 61 6.620 -2.496 -2.351 1.00 0.00 H new ATOM 0 HA SER A 61 4.575 -4.640 -2.442 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.962 -2.049 -2.227 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.321 -2.036 -3.942 1.00 0.00 H new ATOM 0 HG SER A 61 2.043 -2.623 -3.056 1.00 0.00 H new ATOM 921 N HIS A 62 6.740 -3.587 -4.641 1.00 0.00 N ATOM 922 CA HIS A 62 7.393 -3.907 -5.906 1.00 0.00 C ATOM 923 C HIS A 62 8.803 -4.440 -5.670 1.00 0.00 C ATOM 924 O HIS A 62 9.700 -4.279 -6.498 1.00 0.00 O ATOM 925 CB HIS A 62 7.446 -2.670 -6.803 1.00 0.00 C ATOM 926 CG HIS A 62 6.096 -2.163 -7.205 1.00 0.00 C ATOM 927 ND1 HIS A 62 5.242 -2.867 -8.028 1.00 0.00 N ATOM 928 CD2 HIS A 62 5.452 -1.014 -6.892 1.00 0.00 C ATOM 929 CE1 HIS A 62 4.132 -2.173 -8.205 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.234 -1.045 -7.525 1.00 0.00 N ATOM 0 H HIS A 62 7.204 -2.857 -4.100 1.00 0.00 H new ATOM 0 HA HIS A 62 6.809 -4.682 -6.403 1.00 0.00 H new ATOM 0 HB2 HIS A 62 7.983 -1.877 -6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.018 -2.906 -7.700 1.00 0.00 H new ATOM 0 HD2 HIS A 62 5.827 -0.221 -6.262 1.00 0.00 H new ATOM 0 HE1 HIS A 62 3.286 -2.476 -8.803 1.00 0.00 H new ATOM 0 HE2 HIS A 62 3.523 -0.315 -7.478 1.00 0.00 H new ATOM 938 N PRO A 63 9.005 -5.090 -4.514 1.00 0.00 N ATOM 939 CA PRO A 63 10.303 -5.660 -4.143 1.00 0.00 C ATOM 940 C PRO A 63 10.673 -6.866 -4.999 1.00 0.00 C ATOM 941 O PRO A 63 11.786 -7.385 -4.909 1.00 0.00 O ATOM 942 CB PRO A 63 10.102 -6.080 -2.685 1.00 0.00 C ATOM 943 CG PRO A 63 8.636 -6.306 -2.554 1.00 0.00 C ATOM 944 CD PRO A 63 7.981 -5.319 -3.481 1.00 0.00 C ATOM 0 HA PRO A 63 11.117 -4.949 -4.288 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.664 -6.984 -2.453 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.446 -5.306 -1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 63 8.373 -7.329 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 63 8.308 -6.153 -1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.061 -5.718 -3.908 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.718 -4.396 -2.964 1.00 0.00 H new ATOM 952 N ALA A 64 9.734 -7.307 -5.829 1.00 0.00 N ATOM 953 CA ALA A 64 9.962 -8.451 -6.703 1.00 0.00 C ATOM 954 C ALA A 64 10.361 -8.000 -8.104 1.00 0.00 C ATOM 955 O ALA A 64 10.934 -8.770 -8.876 1.00 0.00 O ATOM 956 CB ALA A 64 8.720 -9.327 -6.762 1.00 0.00 C ATOM 0 H ALA A 64 8.807 -6.889 -5.915 1.00 0.00 H new ATOM 0 HA ALA A 64 10.784 -9.034 -6.289 1.00 0.00 H new ATOM 0 HB1 ALA A 64 8.905 -10.177 -7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 64 8.481 -9.687 -5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.883 -8.746 -7.149 1.00 0.00 H new