USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 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 16 HIS : no HE2:sc= -0.867 K(o=-0.91,f=-2.6!) USER MOD Set 1.2: A 45 GLN : amide:sc= -0.0387 X(o=-0.91,f=-0.83) USER MOD Set 2.1: A 31 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 24 HIS : no HE2:sc=-0.00367 K(o=-0.0037,f=-0.56) USER MOD Set 3.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -1.91! C(o=-3.6!,f=-1.9!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.84! USER MOD Single : A 9 ASN : amide:sc= -0.129 K(o=-0.13,f=-2!) USER MOD Single : A 10 SER OG : rot -169:sc= 0.298 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0257 F(o=-0.84,f=-0.026) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.338 K(o=0.34,f=-0.25) USER MOD Single : A 23 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.53) USER MOD Single : A 25 ASN : amide:sc= -0.584 K(o=-0.58,f=-1.5) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 141:sc= 0.123 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 170:sc= -0.548 USER MOD Single : A 46 ASN : amide:sc= -2.04! C(o=-2!,f=-9.2!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -2.64! C(o=-2.6!,f=-4.7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -0.839 -3.219 -9.526 1.00 0.00 N ATOM 39 CA VAL A 3 -0.192 -3.379 -8.193 1.00 0.00 C ATOM 40 C VAL A 3 -1.157 -4.068 -7.224 1.00 0.00 C ATOM 41 O VAL A 3 -1.812 -3.430 -6.423 1.00 0.00 O ATOM 42 CB VAL A 3 0.121 -1.956 -7.725 1.00 0.00 C ATOM 43 CG1 VAL A 3 -1.185 -1.187 -7.516 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.897 -2.011 -6.406 1.00 0.00 C ATOM 0 HA VAL A 3 0.707 -3.993 -8.239 1.00 0.00 H new ATOM 0 HB VAL A 3 0.723 -1.451 -8.480 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.961 -0.174 -7.183 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.738 -1.147 -8.455 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.788 -1.692 -6.762 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.120 -0.998 -6.073 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.296 -2.517 -5.651 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.828 -2.557 -6.554 1.00 0.00 H new ATOM 54 N GLN A 4 -1.250 -5.368 -7.293 1.00 0.00 N ATOM 55 CA GLN A 4 -2.175 -6.100 -6.376 1.00 0.00 C ATOM 56 C GLN A 4 -1.381 -6.984 -5.417 1.00 0.00 C ATOM 57 O GLN A 4 -0.244 -7.329 -5.669 1.00 0.00 O ATOM 58 CB GLN A 4 -3.089 -6.967 -7.262 1.00 0.00 C ATOM 59 CG GLN A 4 -2.415 -7.281 -8.603 1.00 0.00 C ATOM 60 CD GLN A 4 -1.180 -8.152 -8.365 1.00 0.00 C ATOM 61 OE1 GLN A 4 -0.027 -7.776 -8.849 1.00 0.00 O flip ATOM 62 NE2 GLN A 4 -1.264 -9.187 -7.734 1.00 0.00 N flip ATOM 0 H GLN A 4 -0.727 -5.956 -7.943 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.759 -5.402 -5.776 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.328 -7.896 -6.745 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.031 -6.448 -7.437 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.115 -7.796 -9.261 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.129 -6.356 -9.103 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.164 -9.482 -7.355 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.434 -9.761 -7.583 1.00 0.00 H new ATOM 71 N THR A 5 -1.975 -7.355 -4.317 1.00 0.00 N ATOM 72 CA THR A 5 -1.256 -8.220 -3.337 1.00 0.00 C ATOM 73 C THR A 5 -2.147 -9.376 -2.888 1.00 0.00 C ATOM 74 O THR A 5 -3.290 -9.488 -3.284 1.00 0.00 O ATOM 75 CB THR A 5 -0.919 -7.318 -2.144 1.00 0.00 C ATOM 76 OG1 THR A 5 -0.857 -8.111 -0.966 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.987 -6.230 -1.967 1.00 0.00 C ATOM 0 H THR A 5 -2.926 -7.098 -4.053 1.00 0.00 H new ATOM 0 HA THR A 5 -0.359 -8.656 -3.777 1.00 0.00 H new ATOM 0 HB THR A 5 0.042 -6.836 -2.327 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.640 -7.541 -0.199 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.728 -5.601 -1.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.036 -5.618 -2.868 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.956 -6.697 -1.792 1.00 0.00 H new ATOM 85 N ARG A 6 -1.626 -10.231 -2.056 1.00 0.00 N ATOM 86 CA ARG A 6 -2.431 -11.386 -1.565 1.00 0.00 C ATOM 87 C ARG A 6 -1.756 -12.019 -0.347 1.00 0.00 C ATOM 88 O ARG A 6 -1.520 -13.209 -0.302 1.00 0.00 O ATOM 89 CB ARG A 6 -2.469 -12.373 -2.730 1.00 0.00 C ATOM 90 CG ARG A 6 -3.378 -13.550 -2.369 1.00 0.00 C ATOM 91 CD ARG A 6 -2.950 -14.788 -3.160 1.00 0.00 C ATOM 92 NE ARG A 6 -3.548 -14.602 -4.512 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.353 -15.506 -5.000 1.00 0.00 C ATOM 94 NH1 ARG A 6 -5.598 -15.549 -4.610 1.00 0.00 N ATOM 95 NH2 ARG A 6 -3.915 -16.366 -5.878 1.00 0.00 N ATOM 0 H ARG A 6 -0.674 -10.181 -1.692 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.432 -11.087 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.836 -11.878 -3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.463 -12.730 -2.951 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.322 -13.752 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.416 -13.303 -2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.864 -14.866 -3.215 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.312 -15.702 -2.690 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.328 -13.768 -5.056 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.941 -14.876 -3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.228 -16.255 -4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.942 -16.332 -6.184 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.545 -17.072 -6.259 1.00 0.00 H new ATOM 109 N GLY A 7 -1.444 -11.228 0.639 1.00 0.00 N ATOM 110 CA GLY A 7 -0.784 -11.774 1.855 1.00 0.00 C ATOM 111 C GLY A 7 -0.910 -10.761 2.992 1.00 0.00 C ATOM 112 O GLY A 7 -1.152 -11.115 4.128 1.00 0.00 O ATOM 0 H GLY A 7 -1.618 -10.223 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.246 -12.719 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.267 -11.981 1.651 1.00 0.00 H new ATOM 116 N GLY A 8 -0.749 -9.501 2.694 1.00 0.00 N ATOM 117 CA GLY A 8 -0.862 -8.462 3.755 1.00 0.00 C ATOM 118 C GLY A 8 -2.239 -8.551 4.411 1.00 0.00 C ATOM 119 O GLY A 8 -2.559 -9.512 5.082 1.00 0.00 O ATOM 0 H GLY A 8 -0.544 -9.146 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.081 -8.604 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.715 -7.471 3.325 1.00 0.00 H new ATOM 123 N ASN A 9 -3.054 -7.553 4.223 1.00 0.00 N ATOM 124 CA ASN A 9 -4.413 -7.571 4.836 1.00 0.00 C ATOM 125 C ASN A 9 -5.485 -7.344 3.766 1.00 0.00 C ATOM 126 O ASN A 9 -6.294 -6.444 3.869 1.00 0.00 O ATOM 127 CB ASN A 9 -4.404 -6.418 5.838 1.00 0.00 C ATOM 128 CG ASN A 9 -3.816 -6.893 7.163 1.00 0.00 C ATOM 129 OD1 ASN A 9 -3.897 -8.058 7.497 1.00 0.00 O ATOM 130 ND2 ASN A 9 -3.223 -6.031 7.940 1.00 0.00 N ATOM 0 H ASN A 9 -2.839 -6.723 3.670 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.640 -8.526 5.310 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.817 -5.587 5.446 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.418 -6.048 5.991 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.826 -6.334 8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.155 -5.053 7.659 1.00 0.00 H new ATOM 137 N SER A 10 -5.500 -8.152 2.740 1.00 0.00 N ATOM 138 CA SER A 10 -6.525 -7.976 1.670 1.00 0.00 C ATOM 139 C SER A 10 -7.164 -9.321 1.314 1.00 0.00 C ATOM 140 O SER A 10 -8.025 -9.403 0.460 1.00 0.00 O ATOM 141 CB SER A 10 -5.761 -7.417 0.470 1.00 0.00 C ATOM 142 OG SER A 10 -5.234 -8.490 -0.296 1.00 0.00 O ATOM 0 H SER A 10 -4.849 -8.924 2.596 1.00 0.00 H new ATOM 0 HA SER A 10 -7.332 -7.315 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.423 -6.808 -0.145 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.954 -6.767 0.809 1.00 0.00 H new ATOM 0 HG SER A 10 -4.604 -8.140 -0.960 1.00 0.00 H new ATOM 148 N ASN A 11 -6.752 -10.374 1.960 1.00 0.00 N ATOM 149 CA ASN A 11 -7.338 -11.712 1.658 1.00 0.00 C ATOM 150 C ASN A 11 -7.432 -11.921 0.143 1.00 0.00 C ATOM 151 O ASN A 11 -8.254 -12.676 -0.339 1.00 0.00 O ATOM 152 CB ASN A 11 -8.733 -11.682 2.280 1.00 0.00 C ATOM 153 CG ASN A 11 -8.669 -12.242 3.701 1.00 0.00 C ATOM 154 OD1 ASN A 11 -7.547 -12.180 4.364 1.00 0.00 O flip ATOM 155 ND2 ASN A 11 -9.650 -12.744 4.213 1.00 0.00 N flip ATOM 0 H ASN A 11 -6.034 -10.368 2.685 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.731 -12.526 2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.114 -10.661 2.297 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.425 -12.270 1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.527 -12.793 3.695 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.596 -13.117 5.161 1.00 0.00 H new ATOM 162 N GLY A 12 -6.601 -11.256 -0.611 1.00 0.00 N ATOM 163 CA GLY A 12 -6.646 -11.418 -2.093 1.00 0.00 C ATOM 164 C GLY A 12 -7.362 -10.217 -2.712 1.00 0.00 C ATOM 165 O GLY A 12 -8.474 -10.323 -3.189 1.00 0.00 O ATOM 0 H GLY A 12 -5.893 -10.608 -0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.635 -11.498 -2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.166 -12.340 -2.354 1.00 0.00 H new ATOM 169 N ALA A 13 -6.731 -9.074 -2.708 1.00 0.00 N ATOM 170 CA ALA A 13 -7.375 -7.864 -3.297 1.00 0.00 C ATOM 171 C ALA A 13 -6.307 -6.887 -3.792 1.00 0.00 C ATOM 172 O ALA A 13 -5.305 -6.669 -3.141 1.00 0.00 O ATOM 173 CB ALA A 13 -8.170 -7.243 -2.147 1.00 0.00 C ATOM 0 H ALA A 13 -5.798 -8.925 -2.323 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.008 -8.106 -4.151 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.676 -6.344 -2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.909 -7.959 -1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.492 -6.983 -1.334 1.00 0.00 H new ATOM 179 N LEU A 14 -6.511 -6.294 -4.938 1.00 0.00 N ATOM 180 CA LEU A 14 -5.500 -5.330 -5.459 1.00 0.00 C ATOM 181 C LEU A 14 -5.412 -4.116 -4.531 1.00 0.00 C ATOM 182 O LEU A 14 -6.391 -3.701 -3.946 1.00 0.00 O ATOM 183 CB LEU A 14 -6.010 -4.916 -6.841 1.00 0.00 C ATOM 184 CG LEU A 14 -4.866 -4.280 -7.636 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.961 -4.713 -9.100 1.00 0.00 C ATOM 186 CD2 LEU A 14 -4.967 -2.757 -7.548 1.00 0.00 C ATOM 0 H LEU A 14 -7.328 -6.434 -5.532 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.503 -5.766 -5.514 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.398 -5.785 -7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.834 -4.210 -6.740 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.912 -4.605 -7.221 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.147 -4.261 -9.667 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.888 -5.799 -9.164 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.916 -4.388 -9.514 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.152 -2.305 -8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.921 -2.431 -7.962 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.899 -2.448 -6.505 1.00 0.00 H new ATOM 198 N CYS A 15 -4.249 -3.546 -4.387 1.00 0.00 N ATOM 199 CA CYS A 15 -4.113 -2.364 -3.489 1.00 0.00 C ATOM 200 C CYS A 15 -5.073 -1.252 -3.921 1.00 0.00 C ATOM 201 O CYS A 15 -5.746 -1.359 -4.927 1.00 0.00 O ATOM 202 CB CYS A 15 -2.669 -1.905 -3.645 1.00 0.00 C ATOM 203 SG CYS A 15 -2.156 -1.112 -2.107 1.00 0.00 S ATOM 0 H CYS A 15 -3.390 -3.845 -4.849 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.354 -2.610 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.023 -2.754 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.580 -1.209 -4.479 1.00 0.00 H new ATOM 208 N HIS A 16 -5.139 -0.180 -3.175 1.00 0.00 N ATOM 209 CA HIS A 16 -6.054 0.934 -3.559 1.00 0.00 C ATOM 210 C HIS A 16 -5.268 2.076 -4.198 1.00 0.00 C ATOM 211 O HIS A 16 -4.059 2.152 -4.096 1.00 0.00 O ATOM 212 CB HIS A 16 -6.687 1.417 -2.261 1.00 0.00 C ATOM 213 CG HIS A 16 -7.817 2.355 -2.577 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.835 3.662 -2.120 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.967 2.197 -3.308 1.00 0.00 C ATOM 216 CE1 HIS A 16 -8.961 4.236 -2.575 1.00 0.00 C ATOM 217 NE2 HIS A 16 -9.690 3.387 -3.307 1.00 0.00 N ATOM 0 H HIS A 16 -4.602 -0.029 -2.321 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.799 0.601 -4.282 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.055 0.568 -1.685 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.942 1.921 -1.646 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -7.122 4.108 -1.542 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.266 1.288 -3.808 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.243 5.259 -2.374 1.00 0.00 H new ATOM 225 N PHE A 17 -5.954 2.968 -4.849 1.00 0.00 N ATOM 226 CA PHE A 17 -5.264 4.120 -5.496 1.00 0.00 C ATOM 227 C PHE A 17 -6.186 5.351 -5.539 1.00 0.00 C ATOM 228 O PHE A 17 -7.234 5.304 -6.151 1.00 0.00 O ATOM 229 CB PHE A 17 -4.953 3.646 -6.913 1.00 0.00 C ATOM 230 CG PHE A 17 -4.345 4.783 -7.697 1.00 0.00 C ATOM 231 CD1 PHE A 17 -3.013 5.153 -7.474 1.00 0.00 C ATOM 232 CD2 PHE A 17 -5.113 5.468 -8.646 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.449 6.209 -8.201 1.00 0.00 C ATOM 234 CE2 PHE A 17 -4.548 6.524 -9.373 1.00 0.00 C ATOM 235 CZ PHE A 17 -3.216 6.894 -9.150 1.00 0.00 C ATOM 0 H PHE A 17 -6.967 2.951 -4.963 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.368 4.416 -4.951 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.265 2.801 -6.883 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.864 3.299 -7.401 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.421 4.624 -6.742 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.140 5.183 -8.818 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.422 6.495 -8.029 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.140 7.053 -10.105 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.781 7.708 -9.710 1.00 0.00 H new ATOM 245 N PRO A 18 -5.761 6.427 -4.922 1.00 0.00 N ATOM 246 CA PRO A 18 -4.479 6.469 -4.177 1.00 0.00 C ATOM 247 C PRO A 18 -4.633 5.728 -2.848 1.00 0.00 C ATOM 248 O PRO A 18 -5.591 5.012 -2.637 1.00 0.00 O ATOM 249 CB PRO A 18 -4.292 7.970 -3.930 1.00 0.00 C ATOM 250 CG PRO A 18 -5.500 8.718 -4.529 1.00 0.00 C ATOM 251 CD PRO A 18 -6.543 7.681 -4.964 1.00 0.00 C ATOM 0 HA PRO A 18 -3.643 6.006 -4.701 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.214 8.171 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.366 8.317 -4.389 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.927 9.400 -3.793 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.188 9.322 -5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.397 7.652 -4.288 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.932 7.887 -5.961 1.00 0.00 H new ATOM 259 N PHE A 19 -3.714 5.905 -1.940 1.00 0.00 N ATOM 260 CA PHE A 19 -3.839 5.223 -0.626 1.00 0.00 C ATOM 261 C PHE A 19 -3.186 6.077 0.470 1.00 0.00 C ATOM 262 O PHE A 19 -1.982 6.124 0.624 1.00 0.00 O ATOM 263 CB PHE A 19 -3.173 3.849 -0.830 1.00 0.00 C ATOM 264 CG PHE A 19 -1.802 3.764 -0.199 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.677 3.381 1.135 1.00 0.00 C ATOM 266 CD2 PHE A 19 -0.657 4.027 -0.958 1.00 0.00 C ATOM 267 CE1 PHE A 19 -0.411 3.262 1.718 1.00 0.00 C ATOM 268 CE2 PHE A 19 0.612 3.901 -0.383 1.00 0.00 C ATOM 269 CZ PHE A 19 0.736 3.520 0.955 1.00 0.00 C ATOM 0 H PHE A 19 -2.886 6.490 -2.052 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.869 5.088 -0.295 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.812 3.074 -0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.090 3.645 -1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.561 3.175 1.721 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.753 4.328 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.318 2.972 2.754 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.495 4.098 -0.973 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.715 3.424 1.401 1.00 0.00 H new ATOM 279 N LEU A 20 -3.995 6.779 1.220 1.00 0.00 N ATOM 280 CA LEU A 20 -3.461 7.655 2.301 1.00 0.00 C ATOM 281 C LEU A 20 -2.626 6.835 3.280 1.00 0.00 C ATOM 282 O LEU A 20 -3.079 5.845 3.810 1.00 0.00 O ATOM 283 CB LEU A 20 -4.700 8.212 2.999 1.00 0.00 C ATOM 284 CG LEU A 20 -4.536 9.716 3.213 1.00 0.00 C ATOM 285 CD1 LEU A 20 -5.890 10.324 3.578 1.00 0.00 C ATOM 286 CD2 LEU A 20 -3.543 9.966 4.347 1.00 0.00 C ATOM 0 H LEU A 20 -5.011 6.782 1.128 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.816 8.444 1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.588 8.015 2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.846 7.712 3.957 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.163 10.176 2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.777 11.397 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.599 10.146 2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.261 9.863 4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.427 11.039 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.915 9.508 5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.578 9.529 4.089 1.00 0.00 H new ATOM 298 N TYR A 21 -1.414 7.239 3.532 1.00 0.00 N ATOM 299 CA TYR A 21 -0.564 6.472 4.484 1.00 0.00 C ATOM 300 C TYR A 21 0.040 7.412 5.532 1.00 0.00 C ATOM 301 O TYR A 21 0.985 8.128 5.267 1.00 0.00 O ATOM 302 CB TYR A 21 0.535 5.853 3.620 1.00 0.00 C ATOM 303 CG TYR A 21 1.647 5.350 4.510 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.339 4.719 5.722 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.983 5.519 4.130 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.368 4.258 6.552 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.012 5.058 4.960 1.00 0.00 C ATOM 308 CZ TYR A 21 3.704 4.428 6.172 1.00 0.00 C ATOM 309 OH TYR A 21 4.718 3.973 6.990 1.00 0.00 O ATOM 0 H TYR A 21 -0.976 8.064 3.122 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.130 5.716 5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.129 5.033 3.028 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.922 6.592 2.918 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.308 4.588 6.016 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.221 6.006 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.130 3.771 7.486 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.043 5.188 4.666 1.00 0.00 H new ATOM 0 HH TYR A 21 5.585 4.170 6.577 1.00 0.00 H new ATOM 319 N ASN A 22 -0.498 7.417 6.722 1.00 0.00 N ATOM 320 CA ASN A 22 0.050 8.309 7.785 1.00 0.00 C ATOM 321 C ASN A 22 -0.132 9.773 7.389 1.00 0.00 C ATOM 322 O ASN A 22 0.768 10.578 7.518 1.00 0.00 O ATOM 323 CB ASN A 22 1.537 7.959 7.869 1.00 0.00 C ATOM 324 CG ASN A 22 1.830 7.295 9.215 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.417 7.782 10.249 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.530 6.193 9.246 1.00 0.00 N ATOM 0 H ASN A 22 -1.292 6.843 7.004 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.456 8.172 8.741 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.810 7.289 7.054 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.140 8.860 7.757 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.730 5.741 10.138 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.877 5.784 8.378 1.00 0.00 H new ATOM 333 N ASN A 23 -1.289 10.126 6.903 1.00 0.00 N ATOM 334 CA ASN A 23 -1.525 11.537 6.493 1.00 0.00 C ATOM 335 C ASN A 23 -0.678 11.868 5.265 1.00 0.00 C ATOM 336 O ASN A 23 -0.437 13.017 4.952 1.00 0.00 O ATOM 337 CB ASN A 23 -1.095 12.386 7.691 1.00 0.00 C ATOM 338 CG ASN A 23 -2.282 13.223 8.176 1.00 0.00 C ATOM 339 OD1 ASN A 23 -3.402 12.754 8.200 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.081 14.452 8.565 1.00 0.00 N ATOM 0 H ASN A 23 -2.082 9.497 6.772 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.566 11.722 6.226 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.736 11.744 8.495 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.267 13.038 7.410 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.865 15.019 8.889 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.140 14.846 8.545 1.00 0.00 H new ATOM 347 N HIS A 24 -0.220 10.866 4.567 1.00 0.00 N ATOM 348 CA HIS A 24 0.611 11.119 3.359 1.00 0.00 C ATOM 349 C HIS A 24 -0.011 10.423 2.144 1.00 0.00 C ATOM 350 O HIS A 24 0.321 9.301 1.825 1.00 0.00 O ATOM 351 CB HIS A 24 1.977 10.516 3.684 1.00 0.00 C ATOM 352 CG HIS A 24 3.030 11.585 3.594 1.00 0.00 C ATOM 353 ND1 HIS A 24 4.255 11.367 2.981 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.058 12.885 4.035 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.960 12.510 3.069 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.277 13.467 3.702 1.00 0.00 N ATOM 0 H HIS A 24 -0.386 9.883 4.782 1.00 0.00 H new ATOM 0 HA HIS A 24 0.684 12.179 3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.967 10.084 4.685 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.204 9.707 2.989 1.00 0.00 H new ATOM 0 HD1 HIS A 24 4.565 10.499 2.544 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.255 13.381 4.561 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.958 12.638 2.675 1.00 0.00 H new ATOM 364 N ASN A 25 -0.915 11.077 1.470 1.00 0.00 N ATOM 365 CA ASN A 25 -1.559 10.446 0.282 1.00 0.00 C ATOM 366 C ASN A 25 -0.496 9.854 -0.650 1.00 0.00 C ATOM 367 O ASN A 25 0.181 10.567 -1.365 1.00 0.00 O ATOM 368 CB ASN A 25 -2.309 11.585 -0.411 1.00 0.00 C ATOM 369 CG ASN A 25 -3.784 11.543 -0.009 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.417 10.506 -0.048 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.334 12.667 0.375 1.00 0.00 N ATOM 0 H ASN A 25 -1.236 12.020 1.689 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.224 9.628 0.559 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.872 12.544 -0.133 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.213 11.493 -1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.316 12.686 0.650 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.781 13.524 0.399 1.00 0.00 H new ATOM 377 N TYR A 26 -0.348 8.557 -0.651 1.00 0.00 N ATOM 378 CA TYR A 26 0.668 7.922 -1.541 1.00 0.00 C ATOM 379 C TYR A 26 -0.010 7.346 -2.785 1.00 0.00 C ATOM 380 O TYR A 26 -0.801 6.427 -2.703 1.00 0.00 O ATOM 381 CB TYR A 26 1.285 6.800 -0.705 1.00 0.00 C ATOM 382 CG TYR A 26 2.590 7.270 -0.108 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.763 7.238 -0.872 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.626 7.738 1.208 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.971 7.673 -0.316 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.833 8.173 1.765 1.00 0.00 C ATOM 387 CZ TYR A 26 5.006 8.140 1.004 1.00 0.00 C ATOM 388 OH TYR A 26 6.197 8.570 1.553 1.00 0.00 O ATOM 0 H TYR A 26 -0.886 7.909 -0.075 1.00 0.00 H new ATOM 0 HA TYR A 26 1.418 8.635 -1.884 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.597 6.503 0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.454 5.921 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.735 6.878 -1.890 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.720 7.764 1.796 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.876 7.649 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.859 8.534 2.782 1.00 0.00 H new ATOM 0 HH TYR A 26 6.045 8.862 2.476 1.00 0.00 H new ATOM 398 N THR A 27 0.290 7.876 -3.937 1.00 0.00 N ATOM 399 CA THR A 27 -0.340 7.354 -5.182 1.00 0.00 C ATOM 400 C THR A 27 0.554 6.285 -5.817 1.00 0.00 C ATOM 401 O THR A 27 0.422 5.964 -6.981 1.00 0.00 O ATOM 402 CB THR A 27 -0.463 8.569 -6.104 1.00 0.00 C ATOM 403 OG1 THR A 27 0.835 8.994 -6.497 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.172 9.704 -5.364 1.00 0.00 C ATOM 0 H THR A 27 0.944 8.648 -4.071 1.00 0.00 H new ATOM 0 HA THR A 27 -1.307 6.888 -4.993 1.00 0.00 H new ATOM 0 HB THR A 27 -1.041 8.299 -6.988 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.759 9.771 -7.089 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.259 10.569 -6.022 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.167 9.376 -5.062 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.596 9.977 -4.480 1.00 0.00 H new ATOM 412 N ASP A 28 1.465 5.732 -5.061 1.00 0.00 N ATOM 413 CA ASP A 28 2.367 4.686 -5.625 1.00 0.00 C ATOM 414 C ASP A 28 2.921 3.800 -4.506 1.00 0.00 C ATOM 415 O ASP A 28 2.597 3.968 -3.348 1.00 0.00 O ATOM 416 CB ASP A 28 3.496 5.463 -6.301 1.00 0.00 C ATOM 417 CG ASP A 28 4.258 6.273 -5.250 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.611 6.852 -4.393 1.00 0.00 O ATOM 419 OD2 ASP A 28 5.476 6.301 -5.321 1.00 0.00 O ATOM 0 H ASP A 28 1.623 5.959 -4.079 1.00 0.00 H new ATOM 0 HA ASP A 28 1.849 4.027 -6.321 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.173 4.775 -6.807 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.089 6.128 -7.063 1.00 0.00 H new ATOM 424 N CYS A 29 3.757 2.858 -4.846 1.00 0.00 N ATOM 425 CA CYS A 29 4.338 1.956 -3.805 1.00 0.00 C ATOM 426 C CYS A 29 5.393 2.713 -2.995 1.00 0.00 C ATOM 427 O CYS A 29 5.990 3.659 -3.471 1.00 0.00 O ATOM 428 CB CYS A 29 4.987 0.804 -4.584 1.00 0.00 C ATOM 429 SG CYS A 29 3.859 0.252 -5.897 1.00 0.00 S ATOM 0 H CYS A 29 4.065 2.672 -5.800 1.00 0.00 H new ATOM 0 HA CYS A 29 3.586 1.595 -3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.933 1.130 -5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.212 -0.023 -3.911 1.00 0.00 H new ATOM 434 N THR A 30 5.632 2.307 -1.778 1.00 0.00 N ATOM 435 CA THR A 30 6.651 3.009 -0.951 1.00 0.00 C ATOM 436 C THR A 30 7.299 2.039 0.043 1.00 0.00 C ATOM 437 O THR A 30 6.636 1.230 0.658 1.00 0.00 O ATOM 438 CB THR A 30 5.874 4.098 -0.209 1.00 0.00 C ATOM 439 OG1 THR A 30 6.772 4.864 0.582 1.00 0.00 O ATOM 440 CG2 THR A 30 4.818 3.451 0.692 1.00 0.00 C ATOM 0 H THR A 30 5.167 1.522 -1.323 1.00 0.00 H new ATOM 0 HA THR A 30 7.458 3.421 -1.557 1.00 0.00 H new ATOM 0 HB THR A 30 5.381 4.749 -0.931 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.519 5.810 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.265 4.228 1.220 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.129 2.866 0.083 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.307 2.798 1.415 1.00 0.00 H new ATOM 448 N SER A 31 8.593 2.117 0.203 1.00 0.00 N ATOM 449 CA SER A 31 9.284 1.201 1.156 1.00 0.00 C ATOM 450 C SER A 31 9.684 1.962 2.423 1.00 0.00 C ATOM 451 O SER A 31 10.728 1.725 2.998 1.00 0.00 O ATOM 452 CB SER A 31 10.525 0.717 0.408 1.00 0.00 C ATOM 453 OG SER A 31 11.443 1.792 0.274 1.00 0.00 O ATOM 0 H SER A 31 9.201 2.775 -0.285 1.00 0.00 H new ATOM 0 HA SER A 31 8.648 0.373 1.470 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.990 -0.108 0.948 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.246 0.338 -0.575 1.00 0.00 H new ATOM 0 HG SER A 31 12.241 1.483 -0.204 1.00 0.00 H new ATOM 459 N GLU A 32 8.862 2.876 2.860 1.00 0.00 N ATOM 460 CA GLU A 32 9.195 3.654 4.088 1.00 0.00 C ATOM 461 C GLU A 32 8.987 2.792 5.335 1.00 0.00 C ATOM 462 O GLU A 32 9.278 3.202 6.441 1.00 0.00 O ATOM 463 CB GLU A 32 8.221 4.831 4.084 1.00 0.00 C ATOM 464 CG GLU A 32 8.410 5.650 5.364 1.00 0.00 C ATOM 465 CD GLU A 32 9.893 5.976 5.547 1.00 0.00 C ATOM 466 OE1 GLU A 32 10.391 6.811 4.812 1.00 0.00 O ATOM 467 OE2 GLU A 32 10.506 5.382 6.419 1.00 0.00 O ATOM 0 H GLU A 32 7.974 3.118 2.420 1.00 0.00 H new ATOM 0 HA GLU A 32 10.234 3.982 4.100 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.394 5.458 3.209 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.195 4.468 4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.829 6.570 5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.041 5.091 6.224 1.00 0.00 H new ATOM 474 N GLY A 33 8.481 1.605 5.162 1.00 0.00 N ATOM 475 CA GLY A 33 8.248 0.716 6.334 1.00 0.00 C ATOM 476 C GLY A 33 8.817 -0.676 6.048 1.00 0.00 C ATOM 477 O GLY A 33 8.350 -1.667 6.574 1.00 0.00 O ATOM 0 H GLY A 33 8.218 1.210 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.720 1.137 7.221 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.181 0.647 6.544 1.00 0.00 H new ATOM 555 N MET A 38 11.106 -4.309 -1.056 1.00 0.00 N ATOM 556 CA MET A 38 9.784 -4.718 -1.616 1.00 0.00 C ATOM 557 C MET A 38 8.739 -3.641 -1.323 1.00 0.00 C ATOM 558 O MET A 38 7.875 -3.816 -0.487 1.00 0.00 O ATOM 559 CB MET A 38 9.432 -6.017 -0.892 1.00 0.00 C ATOM 560 CG MET A 38 9.462 -7.181 -1.886 1.00 0.00 C ATOM 561 SD MET A 38 11.046 -8.049 -1.749 1.00 0.00 S ATOM 562 CE MET A 38 11.246 -8.437 -3.506 1.00 0.00 C ATOM 0 HA MET A 38 9.813 -4.851 -2.697 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.140 -6.198 -0.083 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.444 -5.937 -0.439 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.640 -7.868 -1.684 1.00 0.00 H new ATOM 0 HG3 MET A 38 9.325 -6.810 -2.902 1.00 0.00 H new ATOM 0 HE1 MET A 38 12.177 -8.983 -3.654 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.409 -9.049 -3.841 1.00 0.00 H new ATOM 0 HE3 MET A 38 11.272 -7.512 -4.082 1.00 0.00 H new ATOM 572 N LYS A 39 8.815 -2.527 -2.005 1.00 0.00 N ATOM 573 CA LYS A 39 7.836 -1.428 -1.772 1.00 0.00 C ATOM 574 C LYS A 39 6.438 -1.996 -1.515 1.00 0.00 C ATOM 575 O LYS A 39 5.960 -2.847 -2.238 1.00 0.00 O ATOM 576 CB LYS A 39 7.858 -0.612 -3.063 1.00 0.00 C ATOM 577 CG LYS A 39 8.179 0.845 -2.740 1.00 0.00 C ATOM 578 CD LYS A 39 9.401 1.291 -3.546 1.00 0.00 C ATOM 579 CE LYS A 39 10.548 0.301 -3.332 1.00 0.00 C ATOM 580 NZ LYS A 39 11.756 1.152 -3.138 1.00 0.00 N ATOM 0 H LYS A 39 9.519 -2.332 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 39 8.089 -0.827 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.603 -1.016 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.893 -0.680 -3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.324 1.478 -2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.373 0.958 -1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.149 1.348 -4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.708 2.290 -3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.367 -0.332 -2.463 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.664 -0.361 -4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.587 0.546 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.907 1.739 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.619 1.766 -2.310 1.00 0.00 H new ATOM 594 N TRP A 40 5.780 -1.528 -0.492 1.00 0.00 N ATOM 595 CA TRP A 40 4.410 -2.034 -0.194 1.00 0.00 C ATOM 596 C TRP A 40 3.384 -0.966 -0.548 1.00 0.00 C ATOM 597 O TRP A 40 3.721 0.144 -0.900 1.00 0.00 O ATOM 598 CB TRP A 40 4.381 -2.304 1.311 1.00 0.00 C ATOM 599 CG TRP A 40 4.605 -1.021 2.044 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.818 -0.510 2.355 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.619 -0.076 2.557 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.643 0.690 3.013 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.309 1.000 3.163 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.209 -0.041 2.557 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.634 2.069 3.743 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.525 1.037 3.143 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.237 2.092 3.732 1.00 0.00 C ATOM 0 H TRP A 40 6.130 -0.818 0.151 1.00 0.00 H new ATOM 0 HA TRP A 40 4.175 -2.931 -0.767 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.423 -2.737 1.597 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.151 -3.028 1.578 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.769 -0.967 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.408 1.276 3.348 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.652 -0.848 2.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.187 2.877 4.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.445 1.053 3.140 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.706 2.921 4.176 1.00 0.00 H new ATOM 618 N CYS A 41 2.135 -1.289 -0.452 1.00 0.00 N ATOM 619 CA CYS A 41 1.086 -0.283 -0.780 1.00 0.00 C ATOM 620 C CYS A 41 -0.146 -0.513 0.106 1.00 0.00 C ATOM 621 O CYS A 41 -0.515 -1.635 0.389 1.00 0.00 O ATOM 622 CB CYS A 41 0.763 -0.533 -2.255 1.00 0.00 C ATOM 623 SG CYS A 41 -0.801 0.257 -2.681 1.00 0.00 S ATOM 0 H CYS A 41 1.788 -2.203 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 41 1.408 0.744 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.562 -0.140 -2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.704 -1.604 -2.447 1.00 0.00 H new ATOM 628 N GLY A 42 -0.781 0.538 0.551 1.00 0.00 N ATOM 629 CA GLY A 42 -1.980 0.369 1.426 1.00 0.00 C ATOM 630 C GLY A 42 -3.186 -0.043 0.583 1.00 0.00 C ATOM 631 O GLY A 42 -3.480 0.551 -0.436 1.00 0.00 O ATOM 0 H GLY A 42 -0.523 1.504 0.348 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.782 -0.386 2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.193 1.301 1.950 1.00 0.00 H new ATOM 635 N THR A 43 -3.889 -1.057 1.004 1.00 0.00 N ATOM 636 CA THR A 43 -5.075 -1.519 0.225 1.00 0.00 C ATOM 637 C THR A 43 -6.344 -0.795 0.686 1.00 0.00 C ATOM 638 O THR A 43 -7.413 -1.004 0.149 1.00 0.00 O ATOM 639 CB THR A 43 -5.175 -3.018 0.515 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.675 -3.211 1.830 1.00 0.00 O ATOM 641 CG2 THR A 43 -3.792 -3.659 0.393 1.00 0.00 C ATOM 0 H THR A 43 -3.695 -1.587 1.854 1.00 0.00 H new ATOM 0 HA THR A 43 -4.971 -1.311 -0.840 1.00 0.00 H new ATOM 0 HB THR A 43 -5.851 -3.482 -0.203 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.741 -4.171 2.017 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.866 -4.727 0.600 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.410 -3.511 -0.617 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.112 -3.197 1.109 1.00 0.00 H new ATOM 649 N THR A 44 -6.238 0.054 1.672 1.00 0.00 N ATOM 650 CA THR A 44 -7.445 0.783 2.154 1.00 0.00 C ATOM 651 C THR A 44 -7.388 2.250 1.715 1.00 0.00 C ATOM 652 O THR A 44 -6.353 2.749 1.317 1.00 0.00 O ATOM 653 CB THR A 44 -7.389 0.674 3.677 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.082 0.287 4.077 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.402 -0.369 4.152 1.00 0.00 C ATOM 0 H THR A 44 -5.371 0.274 2.163 1.00 0.00 H new ATOM 0 HA THR A 44 -8.368 0.368 1.750 1.00 0.00 H new ATOM 0 HB THR A 44 -7.631 1.640 4.120 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.999 0.373 5.050 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.362 -0.447 5.238 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.404 -0.068 3.846 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.163 -1.336 3.710 1.00 0.00 H new ATOM 663 N GLN A 45 -8.491 2.944 1.787 1.00 0.00 N ATOM 664 CA GLN A 45 -8.502 4.376 1.378 1.00 0.00 C ATOM 665 C GLN A 45 -8.132 5.265 2.573 1.00 0.00 C ATOM 666 O GLN A 45 -8.116 6.476 2.477 1.00 0.00 O ATOM 667 CB GLN A 45 -9.941 4.636 0.929 1.00 0.00 C ATOM 668 CG GLN A 45 -10.208 6.139 0.908 1.00 0.00 C ATOM 669 CD GLN A 45 -11.482 6.421 0.108 1.00 0.00 C ATOM 670 OE1 GLN A 45 -12.560 6.491 0.665 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.405 6.585 -1.185 1.00 0.00 N ATOM 0 H GLN A 45 -9.386 2.580 2.112 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.783 4.596 0.589 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.105 4.214 -0.062 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.638 4.142 1.605 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.315 6.514 1.926 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.363 6.663 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.501 6.527 -1.654 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.249 6.772 -1.727 1.00 0.00 H new ATOM 680 N ASN A 46 -7.833 4.668 3.696 1.00 0.00 N ATOM 681 CA ASN A 46 -7.458 5.468 4.899 1.00 0.00 C ATOM 682 C ASN A 46 -6.529 4.650 5.800 1.00 0.00 C ATOM 683 O ASN A 46 -6.944 4.101 6.802 1.00 0.00 O ATOM 684 CB ASN A 46 -8.777 5.761 5.614 1.00 0.00 C ATOM 685 CG ASN A 46 -8.719 7.157 6.238 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.648 7.295 7.443 1.00 0.00 O ATOM 687 ND2 ASN A 46 -8.745 8.207 5.462 1.00 0.00 N ATOM 0 H ASN A 46 -7.832 3.657 3.833 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.929 6.384 4.638 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.606 5.700 4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.959 5.013 6.386 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.706 9.142 5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.805 8.092 4.450 1.00 0.00 H new ATOM 694 N TYR A 47 -5.279 4.562 5.445 1.00 0.00 N ATOM 695 CA TYR A 47 -4.318 3.776 6.271 1.00 0.00 C ATOM 696 C TYR A 47 -4.310 4.281 7.716 1.00 0.00 C ATOM 697 O TYR A 47 -4.207 3.513 8.652 1.00 0.00 O ATOM 698 CB TYR A 47 -2.960 4.014 5.612 1.00 0.00 C ATOM 699 CG TYR A 47 -1.984 2.963 6.073 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.699 2.819 7.434 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.373 2.128 5.134 1.00 0.00 C ATOM 702 CE1 TYR A 47 -0.805 1.835 7.861 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.475 1.141 5.558 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.192 0.993 6.922 1.00 0.00 C ATOM 705 OH TYR A 47 0.693 0.021 7.342 1.00 0.00 O ATOM 0 H TYR A 47 -4.879 5.001 4.616 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.578 2.718 6.314 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.060 3.981 4.527 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.589 5.007 5.868 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.171 3.469 8.156 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.593 2.244 4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.586 1.723 8.913 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.001 0.494 4.834 1.00 0.00 H new ATOM 0 HH TYR A 47 0.447 -0.279 8.242 1.00 0.00 H new ATOM 715 N ASP A 48 -4.412 5.564 7.910 1.00 0.00 N ATOM 716 CA ASP A 48 -4.404 6.102 9.299 1.00 0.00 C ATOM 717 C ASP A 48 -5.605 5.564 10.084 1.00 0.00 C ATOM 718 O ASP A 48 -5.553 5.414 11.287 1.00 0.00 O ATOM 719 CB ASP A 48 -4.505 7.619 9.136 1.00 0.00 C ATOM 720 CG ASP A 48 -3.159 8.262 9.476 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.500 7.769 10.377 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.811 9.239 8.831 1.00 0.00 O ATOM 0 H ASP A 48 -4.500 6.262 7.171 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.510 5.809 9.850 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.790 7.867 8.114 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.283 8.014 9.789 1.00 0.00 H new ATOM 727 N ALA A 49 -6.685 5.275 9.411 1.00 0.00 N ATOM 728 CA ALA A 49 -7.888 4.749 10.121 1.00 0.00 C ATOM 729 C ALA A 49 -8.121 3.280 9.757 1.00 0.00 C ATOM 730 O ALA A 49 -9.111 2.686 10.136 1.00 0.00 O ATOM 731 CB ALA A 49 -9.046 5.615 9.627 1.00 0.00 C ATOM 0 H ALA A 49 -6.788 5.380 8.402 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.779 4.791 11.205 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.971 5.291 10.104 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.854 6.658 9.879 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.140 5.514 8.546 1.00 0.00 H new ATOM 737 N ASP A 50 -7.217 2.689 9.025 1.00 0.00 N ATOM 738 CA ASP A 50 -7.389 1.257 8.639 1.00 0.00 C ATOM 739 C ASP A 50 -6.148 0.453 9.036 1.00 0.00 C ATOM 740 O ASP A 50 -6.242 -0.538 9.725 1.00 0.00 O ATOM 741 CB ASP A 50 -7.558 1.273 7.121 1.00 0.00 C ATOM 742 CG ASP A 50 -8.860 1.991 6.761 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.595 2.334 7.671 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.100 2.184 5.581 1.00 0.00 O ATOM 0 H ASP A 50 -6.367 3.134 8.677 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.241 0.793 9.136 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.711 1.777 6.655 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.574 0.254 6.735 1.00 0.00 H new ATOM 749 N GLN A 51 -4.993 0.885 8.597 1.00 0.00 N ATOM 750 CA GLN A 51 -3.716 0.180 8.922 1.00 0.00 C ATOM 751 C GLN A 51 -3.601 -1.124 8.121 1.00 0.00 C ATOM 752 O GLN A 51 -3.030 -2.096 8.571 1.00 0.00 O ATOM 753 CB GLN A 51 -3.751 -0.056 10.446 1.00 0.00 C ATOM 754 CG GLN A 51 -4.188 -1.487 10.785 1.00 0.00 C ATOM 755 CD GLN A 51 -2.958 -2.332 11.125 1.00 0.00 C ATOM 756 OE1 GLN A 51 -1.845 -1.961 10.810 1.00 0.00 O ATOM 757 NE2 GLN A 51 -3.114 -3.460 11.762 1.00 0.00 N ATOM 0 H GLN A 51 -4.880 1.715 8.014 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.836 0.762 8.649 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -2.764 0.133 10.867 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.436 0.654 10.909 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.879 -1.477 11.628 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.721 -1.925 9.941 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.049 -3.771 12.026 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.301 -4.030 11.996 1.00 0.00 H new ATOM 766 N LYS A 52 -4.137 -1.144 6.931 1.00 0.00 N ATOM 767 CA LYS A 52 -4.057 -2.375 6.094 1.00 0.00 C ATOM 768 C LYS A 52 -3.085 -2.152 4.931 1.00 0.00 C ATOM 769 O LYS A 52 -3.305 -1.312 4.081 1.00 0.00 O ATOM 770 CB LYS A 52 -5.477 -2.594 5.568 1.00 0.00 C ATOM 771 CG LYS A 52 -6.488 -2.427 6.709 1.00 0.00 C ATOM 772 CD LYS A 52 -6.438 -3.656 7.620 1.00 0.00 C ATOM 773 CE LYS A 52 -7.737 -4.453 7.475 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.171 -4.734 8.873 1.00 0.00 N ATOM 0 H LYS A 52 -4.628 -0.360 6.502 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.696 -3.236 6.657 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.693 -1.882 4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.564 -3.591 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.261 -1.528 7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.492 -2.302 6.304 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.584 -4.281 7.358 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.302 -3.348 8.657 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.492 -3.883 6.934 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.574 -5.376 6.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.057 -5.278 8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -7.435 -5.283 9.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.324 -3.837 9.376 1.00 0.00 H new ATOM 788 N PHE A 53 -2.013 -2.897 4.881 1.00 0.00 N ATOM 789 CA PHE A 53 -1.036 -2.717 3.766 1.00 0.00 C ATOM 790 C PHE A 53 -0.857 -4.021 2.987 1.00 0.00 C ATOM 791 O PHE A 53 -1.363 -5.061 3.358 1.00 0.00 O ATOM 792 CB PHE A 53 0.282 -2.309 4.426 1.00 0.00 C ATOM 793 CG PHE A 53 0.824 -3.454 5.248 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.267 -3.750 6.500 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.891 -4.219 4.760 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.777 -4.810 7.260 1.00 0.00 C ATOM 797 CE2 PHE A 53 2.400 -5.279 5.520 1.00 0.00 C ATOM 798 CZ PHE A 53 1.842 -5.574 6.770 1.00 0.00 C ATOM 0 H PHE A 53 -1.772 -3.619 5.560 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.381 -1.966 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.007 -2.023 3.664 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.126 -1.437 5.061 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.555 -3.161 6.878 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.322 -3.991 3.796 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.348 -5.038 8.225 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.222 -5.869 5.142 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.234 -6.392 7.356 1.00 0.00 H new ATOM 808 N GLY A 54 -0.131 -3.960 1.908 1.00 0.00 N ATOM 809 CA GLY A 54 0.109 -5.172 1.082 1.00 0.00 C ATOM 810 C GLY A 54 1.427 -4.986 0.336 1.00 0.00 C ATOM 811 O GLY A 54 2.190 -4.090 0.628 1.00 0.00 O ATOM 0 H GLY A 54 0.312 -3.110 1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 54 0.151 -6.060 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.709 -5.320 0.377 1.00 0.00 H new ATOM 815 N PHE A 55 1.704 -5.817 -0.620 1.00 0.00 N ATOM 816 CA PHE A 55 2.980 -5.664 -1.373 1.00 0.00 C ATOM 817 C PHE A 55 2.711 -5.069 -2.758 1.00 0.00 C ATOM 818 O PHE A 55 1.607 -5.119 -3.266 1.00 0.00 O ATOM 819 CB PHE A 55 3.550 -7.077 -1.490 1.00 0.00 C ATOM 820 CG PHE A 55 3.556 -7.733 -0.130 1.00 0.00 C ATOM 821 CD1 PHE A 55 2.414 -8.397 0.334 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.707 -7.679 0.667 1.00 0.00 C ATOM 823 CE1 PHE A 55 2.422 -9.005 1.596 1.00 0.00 C ATOM 824 CE2 PHE A 55 4.714 -8.288 1.928 1.00 0.00 C ATOM 825 CZ PHE A 55 3.571 -8.952 2.392 1.00 0.00 C ATOM 0 H PHE A 55 1.110 -6.592 -0.915 1.00 0.00 H new ATOM 0 HA PHE A 55 3.675 -4.991 -0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.952 -7.665 -2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.563 -7.040 -1.892 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.527 -8.440 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.588 -7.168 0.309 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.540 -9.515 1.955 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.601 -8.246 2.543 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.577 -9.423 3.364 1.00 0.00 H new ATOM 835 N CYS A 56 3.713 -4.499 -3.370 1.00 0.00 N ATOM 836 CA CYS A 56 3.524 -3.889 -4.719 1.00 0.00 C ATOM 837 C CYS A 56 4.369 -4.631 -5.764 1.00 0.00 C ATOM 838 O CYS A 56 5.445 -4.189 -6.112 1.00 0.00 O ATOM 839 CB CYS A 56 4.004 -2.445 -4.554 1.00 0.00 C ATOM 840 SG CYS A 56 4.295 -1.697 -6.175 1.00 0.00 S ATOM 0 H CYS A 56 4.658 -4.429 -2.993 1.00 0.00 H new ATOM 0 HA CYS A 56 2.491 -3.943 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.260 -1.867 -4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.921 -2.424 -3.965 1.00 0.00 H new ATOM 845 N PRO A 57 3.851 -5.740 -6.235 1.00 0.00 N ATOM 846 CA PRO A 57 4.569 -6.546 -7.251 1.00 0.00 C ATOM 847 C PRO A 57 4.709 -5.761 -8.560 1.00 0.00 C ATOM 848 O PRO A 57 3.921 -5.914 -9.473 1.00 0.00 O ATOM 849 CB PRO A 57 3.646 -7.754 -7.435 1.00 0.00 C ATOM 850 CG PRO A 57 2.422 -7.588 -6.512 1.00 0.00 C ATOM 851 CD PRO A 57 2.534 -6.246 -5.779 1.00 0.00 C ATOM 0 HA PRO A 57 5.583 -6.818 -6.957 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.327 -7.831 -8.475 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.177 -8.675 -7.196 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.502 -7.624 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.377 -8.407 -5.794 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.724 -5.568 -6.048 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.500 -6.371 -4.697 1.00 0.00 H new