USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 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 24 HIS :FLIP no HD1:sc= -2.99 F(o=-4!,f=-3.2) USER MOD Set 1.2: A 26 TYR OH : rot 170:sc= -0.257 USER MOD Set 2.1: A 5 THR OG1 : rot 180:sc= -0.337 USER MOD Set 2.2: A 10 SER OG : rot -138:sc= 0.0645 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 9 ASN : amide:sc= -2.59! C(o=-2.6!,f=-7.7!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -2.05! C(o=-2!,f=-3.5!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.226 K(o=0.23,f=-0.32) USER MOD Single : A 23 ASN : amide:sc= -0.0929 K(o=-0.093,f=-2.2!) USER MOD Single : A 25 ASN : amide:sc= -2.44! C(o=-2.4!,f=-4.9!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.231 USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.0685 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0356 USER MOD Single : A 38 MET CE :methyl -138:sc= -1.81! (180deg=-3.37!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -85:sc= -0.756 USER MOD Single : A 44 THR OG1 : rot 129:sc= -0.0152 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.971 -2.781 -9.465 1.00 0.00 N ATOM 39 CA VAL A 3 -1.226 -3.454 -8.360 1.00 0.00 C ATOM 40 C VAL A 3 -2.184 -4.281 -7.497 1.00 0.00 C ATOM 41 O VAL A 3 -3.079 -3.755 -6.864 1.00 0.00 O ATOM 42 CB VAL A 3 -0.622 -2.312 -7.542 1.00 0.00 C ATOM 43 CG1 VAL A 3 -0.009 -2.873 -6.258 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.464 -1.615 -8.365 1.00 0.00 C ATOM 0 HA VAL A 3 -0.466 -4.140 -8.733 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.402 -1.594 -7.288 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.422 -2.059 -5.675 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.783 -3.370 -5.672 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.771 -3.591 -6.511 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.895 -0.801 -7.783 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.244 -2.332 -8.619 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.027 -1.215 -9.280 1.00 0.00 H new ATOM 54 N GLN A 4 -2.004 -5.574 -7.467 1.00 0.00 N ATOM 55 CA GLN A 4 -2.905 -6.433 -6.644 1.00 0.00 C ATOM 56 C GLN A 4 -2.086 -7.312 -5.694 1.00 0.00 C ATOM 57 O GLN A 4 -1.058 -7.846 -6.061 1.00 0.00 O ATOM 58 CB GLN A 4 -3.657 -7.301 -7.654 1.00 0.00 C ATOM 59 CG GLN A 4 -2.688 -8.303 -8.286 1.00 0.00 C ATOM 60 CD GLN A 4 -3.462 -9.268 -9.185 1.00 0.00 C ATOM 61 OE1 GLN A 4 -3.410 -10.467 -8.994 1.00 0.00 O ATOM 62 NE2 GLN A 4 -4.181 -8.795 -10.165 1.00 0.00 N ATOM 0 H GLN A 4 -1.274 -6.072 -7.976 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.581 -5.842 -6.026 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.472 -7.829 -7.160 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.104 -6.675 -8.426 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.932 -7.776 -8.867 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.163 -8.857 -7.508 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.225 -7.789 -10.326 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.699 -9.431 -10.771 1.00 0.00 H new ATOM 71 N THR A 5 -2.534 -7.473 -4.478 1.00 0.00 N ATOM 72 CA THR A 5 -1.778 -8.330 -3.517 1.00 0.00 C ATOM 73 C THR A 5 -2.661 -9.473 -3.020 1.00 0.00 C ATOM 74 O THR A 5 -3.854 -9.497 -3.244 1.00 0.00 O ATOM 75 CB THR A 5 -1.368 -7.427 -2.341 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.380 -8.190 -1.142 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.329 -6.243 -2.194 1.00 0.00 C ATOM 0 H THR A 5 -3.386 -7.051 -4.109 1.00 0.00 H new ATOM 0 HA THR A 5 -0.903 -8.771 -3.994 1.00 0.00 H new ATOM 0 HB THR A 5 -0.368 -7.038 -2.535 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.118 -7.620 -0.389 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.015 -5.622 -1.355 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.319 -5.650 -3.109 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.338 -6.614 -2.013 1.00 0.00 H new ATOM 85 N ARG A 6 -2.076 -10.418 -2.342 1.00 0.00 N ATOM 86 CA ARG A 6 -2.872 -11.567 -1.819 1.00 0.00 C ATOM 87 C ARG A 6 -2.065 -12.332 -0.769 1.00 0.00 C ATOM 88 O ARG A 6 -1.881 -13.529 -0.861 1.00 0.00 O ATOM 89 CB ARG A 6 -3.154 -12.449 -3.036 1.00 0.00 C ATOM 90 CG ARG A 6 -1.839 -12.810 -3.728 1.00 0.00 C ATOM 91 CD ARG A 6 -2.136 -13.686 -4.946 1.00 0.00 C ATOM 92 NE ARG A 6 -1.204 -13.204 -6.002 1.00 0.00 N ATOM 93 CZ ARG A 6 -1.384 -13.565 -7.243 1.00 0.00 C ATOM 94 NH1 ARG A 6 -2.386 -13.080 -7.924 1.00 0.00 N ATOM 95 NH2 ARG A 6 -0.562 -14.411 -7.802 1.00 0.00 N ATOM 0 H ARG A 6 -1.080 -10.447 -2.126 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.794 -11.244 -1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.674 -13.356 -2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.810 -11.926 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.315 -11.905 -4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.183 -13.338 -3.036 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.970 -14.740 -4.724 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.175 -13.586 -5.260 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.426 -12.592 -5.756 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.028 -12.419 -7.486 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.527 -13.362 -8.894 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.221 -14.790 -7.269 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.702 -14.693 -8.772 1.00 0.00 H new ATOM 109 N GLY A 7 -1.583 -11.648 0.229 1.00 0.00 N ATOM 110 CA GLY A 7 -0.786 -12.328 1.285 1.00 0.00 C ATOM 111 C GLY A 7 -0.711 -11.425 2.515 1.00 0.00 C ATOM 112 O GLY A 7 -0.772 -11.882 3.640 1.00 0.00 O ATOM 0 H GLY A 7 -1.707 -10.644 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.244 -13.282 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.217 -12.546 0.917 1.00 0.00 H new ATOM 116 N GLY A 8 -0.580 -10.143 2.309 1.00 0.00 N ATOM 117 CA GLY A 8 -0.501 -9.205 3.463 1.00 0.00 C ATOM 118 C GLY A 8 -1.832 -9.209 4.217 1.00 0.00 C ATOM 119 O GLY A 8 -2.368 -10.250 4.542 1.00 0.00 O ATOM 0 H GLY A 8 -0.524 -9.705 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.308 -9.501 4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.273 -8.199 3.112 1.00 0.00 H new ATOM 123 N ASN A 9 -2.368 -8.053 4.501 1.00 0.00 N ATOM 124 CA ASN A 9 -3.662 -7.990 5.239 1.00 0.00 C ATOM 125 C ASN A 9 -4.832 -7.853 4.261 1.00 0.00 C ATOM 126 O ASN A 9 -5.930 -7.497 4.639 1.00 0.00 O ATOM 127 CB ASN A 9 -3.555 -6.747 6.122 1.00 0.00 C ATOM 128 CG ASN A 9 -2.282 -6.829 6.966 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.480 -7.725 6.791 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.060 -5.924 7.879 1.00 0.00 N ATOM 0 H ASN A 9 -1.965 -7.149 4.254 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.844 -8.893 5.822 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.537 -5.849 5.504 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.429 -6.671 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.213 -5.968 8.446 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.733 -5.172 8.026 1.00 0.00 H new ATOM 137 N SER A 10 -4.610 -8.135 3.006 1.00 0.00 N ATOM 138 CA SER A 10 -5.717 -8.021 2.012 1.00 0.00 C ATOM 139 C SER A 10 -6.398 -9.379 1.823 1.00 0.00 C ATOM 140 O SER A 10 -7.382 -9.500 1.121 1.00 0.00 O ATOM 141 CB SER A 10 -5.044 -7.569 0.717 1.00 0.00 C ATOM 142 OG SER A 10 -4.292 -8.643 0.173 1.00 0.00 O ATOM 0 H SER A 10 -3.713 -8.438 2.626 1.00 0.00 H new ATOM 0 HA SER A 10 -6.490 -7.322 2.331 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.796 -7.238 0.000 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.393 -6.717 0.912 1.00 0.00 H new ATOM 0 HG SER A 10 -3.435 -8.306 -0.162 1.00 0.00 H new ATOM 148 N ASN A 11 -5.881 -10.398 2.450 1.00 0.00 N ATOM 149 CA ASN A 11 -6.493 -11.752 2.315 1.00 0.00 C ATOM 150 C ASN A 11 -6.905 -12.011 0.862 1.00 0.00 C ATOM 151 O ASN A 11 -7.823 -12.758 0.593 1.00 0.00 O ATOM 152 CB ASN A 11 -7.722 -11.721 3.223 1.00 0.00 C ATOM 153 CG ASN A 11 -7.358 -12.302 4.592 1.00 0.00 C ATOM 154 OD1 ASN A 11 -7.247 -11.579 5.562 1.00 0.00 O ATOM 155 ND2 ASN A 11 -7.168 -13.588 4.711 1.00 0.00 N ATOM 0 H ASN A 11 -5.059 -10.353 3.052 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.799 -12.546 2.591 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.080 -10.698 3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.533 -12.296 2.776 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.926 -13.986 5.619 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.261 -14.195 3.896 1.00 0.00 H new ATOM 162 N GLY A 12 -6.233 -11.401 -0.074 1.00 0.00 N ATOM 163 CA GLY A 12 -6.589 -11.617 -1.507 1.00 0.00 C ATOM 164 C GLY A 12 -7.368 -10.407 -2.028 1.00 0.00 C ATOM 165 O GLY A 12 -8.462 -10.536 -2.540 1.00 0.00 O ATOM 0 H GLY A 12 -5.454 -10.763 0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.686 -11.763 -2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.189 -12.521 -1.611 1.00 0.00 H new ATOM 169 N ALA A 13 -6.812 -9.233 -1.899 1.00 0.00 N ATOM 170 CA ALA A 13 -7.522 -8.014 -2.386 1.00 0.00 C ATOM 171 C ALA A 13 -6.579 -7.160 -3.240 1.00 0.00 C ATOM 172 O ALA A 13 -5.388 -7.107 -3.005 1.00 0.00 O ATOM 173 CB ALA A 13 -7.931 -7.261 -1.120 1.00 0.00 C ATOM 0 H ALA A 13 -5.898 -9.065 -1.478 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.382 -8.257 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.461 -6.349 -1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.583 -7.892 -0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.041 -7.005 -0.545 1.00 0.00 H new ATOM 179 N LEU A 14 -7.103 -6.494 -4.233 1.00 0.00 N ATOM 180 CA LEU A 14 -6.239 -5.646 -5.105 1.00 0.00 C ATOM 181 C LEU A 14 -5.907 -4.326 -4.403 1.00 0.00 C ATOM 182 O LEU A 14 -6.772 -3.661 -3.866 1.00 0.00 O ATOM 183 CB LEU A 14 -7.080 -5.388 -6.356 1.00 0.00 C ATOM 184 CG LEU A 14 -6.161 -5.235 -7.572 1.00 0.00 C ATOM 185 CD1 LEU A 14 -6.409 -6.388 -8.546 1.00 0.00 C ATOM 186 CD2 LEU A 14 -6.460 -3.907 -8.272 1.00 0.00 C ATOM 0 H LEU A 14 -8.093 -6.500 -4.479 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.289 -6.127 -5.339 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.776 -6.212 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.678 -4.487 -6.224 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.121 -5.250 -7.246 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.755 -6.280 -9.412 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.200 -7.335 -8.049 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.449 -6.371 -8.872 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.807 -3.797 -9.138 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.500 -3.894 -8.598 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.287 -3.083 -7.579 1.00 0.00 H new ATOM 198 N CYS A 15 -4.660 -3.934 -4.407 1.00 0.00 N ATOM 199 CA CYS A 15 -4.280 -2.653 -3.746 1.00 0.00 C ATOM 200 C CYS A 15 -4.939 -1.482 -4.479 1.00 0.00 C ATOM 201 O CYS A 15 -5.381 -1.620 -5.602 1.00 0.00 O ATOM 202 CB CYS A 15 -2.760 -2.577 -3.878 1.00 0.00 C ATOM 203 SG CYS A 15 -2.012 -2.427 -2.238 1.00 0.00 S ATOM 0 H CYS A 15 -3.890 -4.445 -4.839 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.600 -2.607 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.384 -3.469 -4.380 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.481 -1.723 -4.495 1.00 0.00 H new ATOM 208 N HIS A 16 -5.009 -0.329 -3.870 1.00 0.00 N ATOM 209 CA HIS A 16 -5.643 0.824 -4.574 1.00 0.00 C ATOM 210 C HIS A 16 -4.893 2.122 -4.286 1.00 0.00 C ATOM 211 O HIS A 16 -4.138 2.233 -3.340 1.00 0.00 O ATOM 212 CB HIS A 16 -7.088 0.882 -4.056 1.00 0.00 C ATOM 213 CG HIS A 16 -7.579 2.309 -3.992 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.171 3.190 -3.003 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.436 3.019 -4.795 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.777 4.370 -3.234 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.560 4.320 -4.316 1.00 0.00 N ATOM 0 H HIS A 16 -4.661 -0.136 -2.931 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.616 0.699 -5.656 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.737 0.299 -4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.142 0.429 -3.066 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.938 2.627 -5.667 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.646 5.249 -2.620 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.126 5.073 -4.707 1.00 0.00 H new ATOM 225 N PHE A 17 -5.117 3.101 -5.109 1.00 0.00 N ATOM 226 CA PHE A 17 -4.446 4.418 -4.920 1.00 0.00 C ATOM 227 C PHE A 17 -5.343 5.542 -5.457 1.00 0.00 C ATOM 228 O PHE A 17 -6.196 5.301 -6.289 1.00 0.00 O ATOM 229 CB PHE A 17 -3.155 4.327 -5.735 1.00 0.00 C ATOM 230 CG PHE A 17 -2.482 2.999 -5.477 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.840 1.876 -6.232 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.501 2.893 -4.485 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.215 0.646 -5.995 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.876 1.662 -4.248 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.234 0.538 -5.003 1.00 0.00 C ATOM 0 H PHE A 17 -5.742 3.048 -5.914 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.248 4.637 -3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.376 4.433 -6.797 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.485 5.144 -5.465 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.598 1.958 -6.997 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.226 3.760 -3.902 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.490 -0.220 -6.578 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.118 1.580 -3.483 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.753 -0.412 -4.820 1.00 0.00 H new ATOM 245 N PRO A 18 -5.111 6.741 -4.986 1.00 0.00 N ATOM 246 CA PRO A 18 -4.063 7.004 -3.970 1.00 0.00 C ATOM 247 C PRO A 18 -4.523 6.498 -2.600 1.00 0.00 C ATOM 248 O PRO A 18 -5.692 6.247 -2.386 1.00 0.00 O ATOM 249 CB PRO A 18 -3.982 8.534 -3.973 1.00 0.00 C ATOM 250 CG PRO A 18 -5.014 9.078 -4.981 1.00 0.00 C ATOM 251 CD PRO A 18 -5.878 7.909 -5.467 1.00 0.00 C ATOM 0 HA PRO A 18 -3.111 6.514 -4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.184 8.926 -2.976 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.978 8.859 -4.246 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.636 9.840 -4.512 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.509 9.552 -5.823 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.882 7.940 -5.044 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.989 7.906 -6.551 1.00 0.00 H new ATOM 259 N PHE A 19 -3.623 6.359 -1.667 1.00 0.00 N ATOM 260 CA PHE A 19 -4.036 5.884 -0.315 1.00 0.00 C ATOM 261 C PHE A 19 -3.282 6.647 0.776 1.00 0.00 C ATOM 262 O PHE A 19 -2.070 6.611 0.857 1.00 0.00 O ATOM 263 CB PHE A 19 -3.709 4.388 -0.285 1.00 0.00 C ATOM 264 CG PHE A 19 -2.233 4.160 -0.044 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.288 4.579 -0.987 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.813 3.500 1.117 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.074 4.336 -0.772 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.451 3.262 1.335 1.00 0.00 C ATOM 269 CZ PHE A 19 0.493 3.678 0.390 1.00 0.00 C ATOM 0 H PHE A 19 -2.628 6.552 -1.779 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.096 6.056 -0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.289 3.901 0.499 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.002 3.929 -1.229 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.610 5.091 -1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.541 3.174 1.845 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.802 4.656 -1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.129 2.757 2.233 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.544 3.492 0.557 1.00 0.00 H new ATOM 279 N LEU A 20 -4.004 7.342 1.614 1.00 0.00 N ATOM 280 CA LEU A 20 -3.356 8.117 2.708 1.00 0.00 C ATOM 281 C LEU A 20 -2.564 7.179 3.617 1.00 0.00 C ATOM 282 O LEU A 20 -3.125 6.431 4.390 1.00 0.00 O ATOM 283 CB LEU A 20 -4.515 8.748 3.478 1.00 0.00 C ATOM 284 CG LEU A 20 -4.176 10.199 3.825 1.00 0.00 C ATOM 285 CD1 LEU A 20 -5.287 10.786 4.695 1.00 0.00 C ATOM 286 CD2 LEU A 20 -2.853 10.248 4.590 1.00 0.00 C ATOM 0 H LEU A 20 -5.022 7.405 1.586 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.657 8.864 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.425 8.711 2.879 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.709 8.182 4.389 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.085 10.779 2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.047 11.820 4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.231 10.753 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.377 10.204 5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.613 11.282 4.836 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.942 9.668 5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.059 9.829 3.971 1.00 0.00 H new ATOM 298 N TYR A 21 -1.264 7.210 3.530 1.00 0.00 N ATOM 299 CA TYR A 21 -0.439 6.317 4.391 1.00 0.00 C ATOM 300 C TYR A 21 0.258 7.138 5.482 1.00 0.00 C ATOM 301 O TYR A 21 1.258 7.783 5.240 1.00 0.00 O ATOM 302 CB TYR A 21 0.585 5.696 3.437 1.00 0.00 C ATOM 303 CG TYR A 21 1.766 5.178 4.227 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.555 4.485 5.425 1.00 0.00 C ATOM 305 CD2 TYR A 21 3.069 5.400 3.767 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.646 4.013 6.162 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.160 4.930 4.506 1.00 0.00 C ATOM 308 CZ TYR A 21 3.949 4.236 5.703 1.00 0.00 C ATOM 309 OH TYR A 21 5.026 3.772 6.432 1.00 0.00 O ATOM 0 H TYR A 21 -0.737 7.815 2.900 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.032 5.558 4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.126 4.883 2.874 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.918 6.438 2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.549 4.315 5.780 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.232 5.934 2.842 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.483 3.477 7.085 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.166 5.103 4.153 1.00 0.00 H new ATOM 0 HH TYR A 21 5.859 4.010 5.973 1.00 0.00 H new ATOM 319 N ASN A 22 -0.260 7.118 6.680 1.00 0.00 N ATOM 320 CA ASN A 22 0.381 7.900 7.775 1.00 0.00 C ATOM 321 C ASN A 22 0.293 9.391 7.457 1.00 0.00 C ATOM 322 O ASN A 22 1.261 10.118 7.557 1.00 0.00 O ATOM 323 CB ASN A 22 1.839 7.437 7.792 1.00 0.00 C ATOM 324 CG ASN A 22 2.152 6.777 9.136 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.802 7.296 10.177 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.803 5.646 9.157 1.00 0.00 N ATOM 0 H ASN A 22 -1.095 6.597 6.947 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.101 7.746 8.740 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.017 6.733 6.979 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.503 8.286 7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.018 5.198 10.048 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.097 5.210 8.283 1.00 0.00 H new ATOM 333 N ASN A 23 -0.862 9.847 7.059 1.00 0.00 N ATOM 334 CA ASN A 23 -1.019 11.288 6.717 1.00 0.00 C ATOM 335 C ASN A 23 -0.195 11.614 5.470 1.00 0.00 C ATOM 336 O ASN A 23 0.040 12.763 5.147 1.00 0.00 O ATOM 337 CB ASN A 23 -0.490 12.049 7.933 1.00 0.00 C ATOM 338 CG ASN A 23 -1.034 13.480 7.915 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.078 13.738 7.350 1.00 0.00 O ATOM 340 ND2 ASN A 23 -0.365 14.427 8.514 1.00 0.00 N ATOM 0 H ASN A 23 -1.705 9.283 6.956 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.053 11.556 6.498 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.793 11.545 8.851 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.600 12.063 7.921 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.719 15.384 8.508 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.512 14.210 8.988 1.00 0.00 H new ATOM 347 N HIS A 24 0.245 10.607 4.765 1.00 0.00 N ATOM 348 CA HIS A 24 1.053 10.847 3.536 1.00 0.00 C ATOM 349 C HIS A 24 0.283 10.372 2.301 1.00 0.00 C ATOM 350 O HIS A 24 0.530 9.304 1.777 1.00 0.00 O ATOM 351 CB HIS A 24 2.321 10.015 3.727 1.00 0.00 C ATOM 352 CG HIS A 24 3.483 10.720 3.083 1.00 0.00 C ATOM 353 ND1 HIS A 24 4.841 10.568 3.223 1.00 0.00 N flip ATOM 354 CD2 HIS A 24 3.311 11.736 2.155 1.00 0.00 C flip ATOM 355 CE1 HIS A 24 5.502 11.473 2.397 1.00 0.00 C flip ATOM 356 NE2 HIS A 24 4.534 12.151 1.776 1.00 0.00 N flip ATOM 0 H HIS A 24 0.079 9.626 4.988 1.00 0.00 H new ATOM 0 HA HIS A 24 1.277 11.903 3.387 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.515 9.866 4.789 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.191 9.027 3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.367 12.124 1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.569 11.599 2.283 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.701 12.893 1.097 1.00 0.00 H new ATOM 364 N ASN A 25 -0.648 11.157 1.834 1.00 0.00 N ATOM 365 CA ASN A 25 -1.433 10.749 0.636 1.00 0.00 C ATOM 366 C ASN A 25 -0.494 10.271 -0.474 1.00 0.00 C ATOM 367 O ASN A 25 0.091 11.061 -1.188 1.00 0.00 O ATOM 368 CB ASN A 25 -2.174 12.012 0.202 1.00 0.00 C ATOM 369 CG ASN A 25 -3.608 11.976 0.732 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.216 10.927 0.829 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.151 13.117 1.065 1.00 0.00 N ATOM 0 H ASN A 25 -0.899 12.063 2.230 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.116 9.927 0.850 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.659 12.895 0.579 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.180 12.086 -0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.108 13.143 1.417 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.618 13.982 0.973 1.00 0.00 H new ATOM 377 N TYR A 26 -0.345 8.984 -0.626 1.00 0.00 N ATOM 378 CA TYR A 26 0.556 8.460 -1.693 1.00 0.00 C ATOM 379 C TYR A 26 -0.266 8.002 -2.898 1.00 0.00 C ATOM 380 O TYR A 26 -1.478 7.948 -2.850 1.00 0.00 O ATOM 381 CB TYR A 26 1.273 7.266 -1.063 1.00 0.00 C ATOM 382 CG TYR A 26 2.578 7.716 -0.450 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.645 8.106 -1.269 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.722 7.734 0.940 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.855 8.515 -0.694 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.928 8.143 1.516 1.00 0.00 C ATOM 387 CZ TYR A 26 4.996 8.533 0.700 1.00 0.00 C ATOM 388 OH TYR A 26 6.189 8.935 1.268 1.00 0.00 O ATOM 0 H TYR A 26 -0.807 8.273 -0.059 1.00 0.00 H new ATOM 0 HA TYR A 26 1.255 9.218 -2.046 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.640 6.812 -0.300 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.460 6.503 -1.818 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.535 8.091 -2.343 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.899 7.431 1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.679 8.816 -1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.036 8.158 2.591 1.00 0.00 H new ATOM 0 HH TYR A 26 6.071 9.043 2.235 1.00 0.00 H new ATOM 398 N THR A 27 0.384 7.666 -3.975 1.00 0.00 N ATOM 399 CA THR A 27 -0.361 7.201 -5.180 1.00 0.00 C ATOM 400 C THR A 27 0.394 6.048 -5.849 1.00 0.00 C ATOM 401 O THR A 27 0.041 5.601 -6.922 1.00 0.00 O ATOM 402 CB THR A 27 -0.419 8.415 -6.109 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.950 9.527 -5.402 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.313 8.099 -7.310 1.00 0.00 C ATOM 0 H THR A 27 1.399 7.693 -4.075 1.00 0.00 H new ATOM 0 HA THR A 27 -1.357 6.833 -4.934 1.00 0.00 H new ATOM 0 HB THR A 27 0.586 8.652 -6.459 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.986 10.306 -5.996 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.354 8.965 -7.971 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.905 7.246 -7.853 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.318 7.860 -6.963 1.00 0.00 H new ATOM 412 N ASP A 28 1.432 5.565 -5.221 1.00 0.00 N ATOM 413 CA ASP A 28 2.215 4.443 -5.816 1.00 0.00 C ATOM 414 C ASP A 28 2.755 3.535 -4.708 1.00 0.00 C ATOM 415 O ASP A 28 2.376 3.650 -3.559 1.00 0.00 O ATOM 416 CB ASP A 28 3.364 5.118 -6.567 1.00 0.00 C ATOM 417 CG ASP A 28 4.298 5.799 -5.566 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.826 6.647 -4.827 1.00 0.00 O ATOM 419 OD2 ASP A 28 5.469 5.459 -5.552 1.00 0.00 O ATOM 0 H ASP A 28 1.772 5.900 -4.320 1.00 0.00 H new ATOM 0 HA ASP A 28 1.612 3.818 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.915 4.380 -7.150 1.00 0.00 H new ATOM 0 HB3 ASP A 28 2.971 5.852 -7.271 1.00 0.00 H new ATOM 424 N CYS A 29 3.637 2.635 -5.043 1.00 0.00 N ATOM 425 CA CYS A 29 4.200 1.721 -4.003 1.00 0.00 C ATOM 426 C CYS A 29 5.237 2.468 -3.162 1.00 0.00 C ATOM 427 O CYS A 29 5.863 3.404 -3.619 1.00 0.00 O ATOM 428 CB CYS A 29 4.872 0.579 -4.772 1.00 0.00 C ATOM 429 SG CYS A 29 3.824 0.060 -6.158 1.00 0.00 S ATOM 0 H CYS A 29 3.993 2.491 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 29 3.429 1.352 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.845 0.903 -5.143 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.050 -0.264 -4.105 1.00 0.00 H new ATOM 434 N THR A 30 5.431 2.057 -1.940 1.00 0.00 N ATOM 435 CA THR A 30 6.434 2.739 -1.078 1.00 0.00 C ATOM 436 C THR A 30 7.030 1.754 -0.072 1.00 0.00 C ATOM 437 O THR A 30 6.338 0.936 0.498 1.00 0.00 O ATOM 438 CB THR A 30 5.654 3.840 -0.359 1.00 0.00 C ATOM 439 OG1 THR A 30 6.534 4.564 0.491 1.00 0.00 O ATOM 440 CG2 THR A 30 4.535 3.213 0.475 1.00 0.00 C ATOM 0 H THR A 30 4.938 1.279 -1.502 1.00 0.00 H new ATOM 0 HA THR A 30 7.268 3.140 -1.654 1.00 0.00 H new ATOM 0 HB THR A 30 5.220 4.518 -1.094 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.079 5.364 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.979 3.998 0.987 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.861 2.659 -0.178 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.966 2.534 1.211 1.00 0.00 H new ATOM 448 N SER A 31 8.314 1.827 0.148 1.00 0.00 N ATOM 449 CA SER A 31 8.961 0.898 1.117 1.00 0.00 C ATOM 450 C SER A 31 9.336 1.648 2.398 1.00 0.00 C ATOM 451 O SER A 31 10.277 1.297 3.081 1.00 0.00 O ATOM 452 CB SER A 31 10.215 0.395 0.403 1.00 0.00 C ATOM 453 OG SER A 31 11.271 1.326 0.593 1.00 0.00 O ATOM 0 H SER A 31 8.944 2.491 -0.302 1.00 0.00 H new ATOM 0 HA SER A 31 8.303 0.080 1.410 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.502 -0.582 0.793 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.015 0.267 -0.661 1.00 0.00 H new ATOM 0 HG SER A 31 12.077 1.004 0.137 1.00 0.00 H new ATOM 459 N GLU A 32 8.609 2.682 2.727 1.00 0.00 N ATOM 460 CA GLU A 32 8.928 3.453 3.964 1.00 0.00 C ATOM 461 C GLU A 32 8.628 2.608 5.203 1.00 0.00 C ATOM 462 O GLU A 32 8.966 2.969 6.313 1.00 0.00 O ATOM 463 CB GLU A 32 8.018 4.680 3.914 1.00 0.00 C ATOM 464 CG GLU A 32 8.467 5.603 2.780 1.00 0.00 C ATOM 465 CD GLU A 32 9.269 6.770 3.361 1.00 0.00 C ATOM 466 OE1 GLU A 32 8.953 7.190 4.462 1.00 0.00 O ATOM 467 OE2 GLU A 32 10.183 7.225 2.693 1.00 0.00 O ATOM 0 H GLU A 32 7.810 3.026 2.194 1.00 0.00 H new ATOM 0 HA GLU A 32 9.980 3.732 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.984 4.373 3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.054 5.211 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.076 5.049 2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.600 5.978 2.237 1.00 0.00 H new ATOM 474 N GLY A 33 8.003 1.483 5.017 1.00 0.00 N ATOM 475 CA GLY A 33 7.681 0.603 6.174 1.00 0.00 C ATOM 476 C GLY A 33 8.395 -0.738 5.996 1.00 0.00 C ATOM 477 O GLY A 33 8.111 -1.701 6.680 1.00 0.00 O ATOM 0 H GLY A 33 7.699 1.132 4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.995 1.076 7.105 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.604 0.450 6.242 1.00 0.00 H new ATOM 555 N MET A 38 11.949 -3.874 -1.214 1.00 0.00 N ATOM 556 CA MET A 38 10.655 -4.035 -1.939 1.00 0.00 C ATOM 557 C MET A 38 9.755 -2.824 -1.683 1.00 0.00 C ATOM 558 O MET A 38 10.170 -1.841 -1.102 1.00 0.00 O ATOM 559 CB MET A 38 10.027 -5.302 -1.356 1.00 0.00 C ATOM 560 CG MET A 38 10.431 -6.511 -2.202 1.00 0.00 C ATOM 561 SD MET A 38 9.771 -6.325 -3.877 1.00 0.00 S ATOM 562 CE MET A 38 11.311 -5.799 -4.666 1.00 0.00 C ATOM 0 HA MET A 38 10.792 -4.109 -3.018 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.354 -5.441 -0.325 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.941 -5.206 -1.336 1.00 0.00 H new ATOM 0 HG2 MET A 38 11.517 -6.598 -2.235 1.00 0.00 H new ATOM 0 HG3 MET A 38 10.052 -7.427 -1.750 1.00 0.00 H new ATOM 0 HE1 MET A 38 11.104 -4.985 -5.361 1.00 0.00 H new ATOM 0 HE2 MET A 38 12.011 -5.456 -3.904 1.00 0.00 H new ATOM 0 HE3 MET A 38 11.747 -6.638 -5.209 1.00 0.00 H new ATOM 572 N LYS A 39 8.524 -2.887 -2.110 1.00 0.00 N ATOM 573 CA LYS A 39 7.601 -1.738 -1.888 1.00 0.00 C ATOM 574 C LYS A 39 6.170 -2.239 -1.672 1.00 0.00 C ATOM 575 O LYS A 39 5.613 -2.938 -2.497 1.00 0.00 O ATOM 576 CB LYS A 39 7.696 -0.906 -3.167 1.00 0.00 C ATOM 577 CG LYS A 39 7.987 0.548 -2.806 1.00 0.00 C ATOM 578 CD LYS A 39 9.214 1.032 -3.583 1.00 0.00 C ATOM 579 CE LYS A 39 9.432 2.524 -3.323 1.00 0.00 C ATOM 580 NZ LYS A 39 10.694 2.857 -4.044 1.00 0.00 N ATOM 0 H LYS A 39 8.118 -3.683 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 39 7.866 -1.158 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.484 -1.297 -3.811 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.764 -0.973 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.125 1.172 -3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.163 0.639 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.095 0.467 -3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.074 0.855 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.596 3.116 -3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.520 2.731 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.912 3.865 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.473 2.282 -3.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.578 2.656 -5.058 1.00 0.00 H new ATOM 594 N TRP A 40 5.572 -1.884 -0.568 1.00 0.00 N ATOM 595 CA TRP A 40 4.176 -2.335 -0.296 1.00 0.00 C ATOM 596 C TRP A 40 3.185 -1.249 -0.705 1.00 0.00 C ATOM 597 O TRP A 40 3.558 -0.156 -1.072 1.00 0.00 O ATOM 598 CB TRP A 40 4.104 -2.564 1.216 1.00 0.00 C ATOM 599 CG TRP A 40 4.311 -1.265 1.924 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.515 -0.743 2.253 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.311 -0.315 2.400 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.322 0.468 2.883 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.983 0.774 3.002 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.901 -0.289 2.368 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.289 1.849 3.548 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.200 0.795 2.921 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.893 1.862 3.510 1.00 0.00 C ATOM 0 H TRP A 40 5.989 -1.301 0.158 1.00 0.00 H new ATOM 0 HA TRP A 40 3.927 -3.236 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.136 -2.988 1.485 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.863 -3.283 1.523 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.473 -1.201 2.054 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.078 1.065 3.220 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.358 -1.106 1.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.827 2.670 3.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.120 0.807 2.892 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.348 2.693 3.934 1.00 0.00 H new ATOM 618 N CYS A 41 1.924 -1.544 -0.636 1.00 0.00 N ATOM 619 CA CYS A 41 0.899 -0.529 -1.014 1.00 0.00 C ATOM 620 C CYS A 41 -0.336 -0.679 -0.124 1.00 0.00 C ATOM 621 O CYS A 41 -0.692 -1.768 0.279 1.00 0.00 O ATOM 622 CB CYS A 41 0.554 -0.843 -2.470 1.00 0.00 C ATOM 623 SG CYS A 41 -0.027 -2.551 -2.591 1.00 0.00 S ATOM 0 H CYS A 41 1.553 -2.445 -0.334 1.00 0.00 H new ATOM 0 HA CYS A 41 1.258 0.493 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.215 -0.159 -2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.430 -0.699 -3.103 1.00 0.00 H new ATOM 628 N GLY A 42 -0.991 0.403 0.192 1.00 0.00 N ATOM 629 CA GLY A 42 -2.195 0.314 1.061 1.00 0.00 C ATOM 630 C GLY A 42 -3.373 -0.252 0.265 1.00 0.00 C ATOM 631 O GLY A 42 -3.556 0.045 -0.902 1.00 0.00 O ATOM 0 H GLY A 42 -0.744 1.344 -0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.987 -0.323 1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.448 1.301 1.449 1.00 0.00 H new ATOM 635 N THR A 43 -4.178 -1.061 0.894 1.00 0.00 N ATOM 636 CA THR A 43 -5.353 -1.645 0.189 1.00 0.00 C ATOM 637 C THR A 43 -6.614 -0.849 0.536 1.00 0.00 C ATOM 638 O THR A 43 -7.724 -1.288 0.309 1.00 0.00 O ATOM 639 CB THR A 43 -5.455 -3.078 0.714 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.764 -3.051 2.100 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.120 -3.796 0.502 1.00 0.00 C ATOM 0 H THR A 43 -4.073 -1.344 1.868 1.00 0.00 H new ATOM 0 HA THR A 43 -5.248 -1.619 -0.896 1.00 0.00 H new ATOM 0 HB THR A 43 -6.241 -3.608 0.176 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.937 -2.957 2.618 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.193 -4.817 0.876 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.882 -3.815 -0.562 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.333 -3.268 1.040 1.00 0.00 H new ATOM 649 N THR A 44 -6.446 0.322 1.085 1.00 0.00 N ATOM 650 CA THR A 44 -7.626 1.158 1.450 1.00 0.00 C ATOM 651 C THR A 44 -7.380 2.613 1.054 1.00 0.00 C ATOM 652 O THR A 44 -6.397 2.940 0.419 1.00 0.00 O ATOM 653 CB THR A 44 -7.749 1.028 2.973 1.00 0.00 C ATOM 654 OG1 THR A 44 -8.589 2.051 3.485 1.00 0.00 O ATOM 655 CG2 THR A 44 -6.366 1.146 3.610 1.00 0.00 C ATOM 0 H THR A 44 -5.539 0.738 1.298 1.00 0.00 H new ATOM 0 HA THR A 44 -8.535 0.838 0.940 1.00 0.00 H new ATOM 0 HB THR A 44 -8.183 0.056 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.275 1.653 4.061 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.455 1.053 4.692 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.721 0.353 3.230 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.933 2.115 3.363 1.00 0.00 H new ATOM 663 N GLN A 45 -8.271 3.485 1.422 1.00 0.00 N ATOM 664 CA GLN A 45 -8.103 4.923 1.069 1.00 0.00 C ATOM 665 C GLN A 45 -7.781 5.743 2.325 1.00 0.00 C ATOM 666 O GLN A 45 -7.625 6.947 2.269 1.00 0.00 O ATOM 667 CB GLN A 45 -9.453 5.331 0.480 1.00 0.00 C ATOM 668 CG GLN A 45 -9.586 6.853 0.511 1.00 0.00 C ATOM 669 CD GLN A 45 -10.842 7.271 -0.257 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.820 7.684 0.333 1.00 0.00 O ATOM 671 NE2 GLN A 45 -10.857 7.178 -1.559 1.00 0.00 N ATOM 0 H GLN A 45 -9.113 3.266 1.954 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.284 5.093 0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.539 4.969 -0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.263 4.873 1.048 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.644 7.203 1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.704 7.315 0.067 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.036 6.831 -2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.690 7.452 -2.080 1.00 0.00 H new ATOM 680 N ASN A 46 -7.676 5.099 3.456 1.00 0.00 N ATOM 681 CA ASN A 46 -7.360 5.836 4.715 1.00 0.00 C ATOM 682 C ASN A 46 -6.506 4.955 5.630 1.00 0.00 C ATOM 683 O ASN A 46 -6.987 4.384 6.588 1.00 0.00 O ATOM 684 CB ASN A 46 -8.715 6.127 5.359 1.00 0.00 C ATOM 685 CG ASN A 46 -8.623 7.415 6.182 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.695 7.594 6.947 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.551 8.323 6.056 1.00 0.00 N ATOM 0 H ASN A 46 -7.796 4.092 3.563 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.797 6.751 4.532 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.481 6.228 4.590 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.012 5.295 5.998 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.499 9.185 6.600 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.329 8.172 5.414 1.00 0.00 H new ATOM 694 N TYR A 47 -5.244 4.831 5.329 1.00 0.00 N ATOM 695 CA TYR A 47 -4.349 3.979 6.166 1.00 0.00 C ATOM 696 C TYR A 47 -4.329 4.461 7.619 1.00 0.00 C ATOM 697 O TYR A 47 -4.294 3.676 8.542 1.00 0.00 O ATOM 698 CB TYR A 47 -2.962 4.138 5.546 1.00 0.00 C ATOM 699 CG TYR A 47 -2.076 3.007 6.007 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.833 2.826 7.372 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.505 2.140 5.072 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.019 1.778 7.805 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.687 1.089 5.502 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.445 0.906 6.871 1.00 0.00 C ATOM 705 OH TYR A 47 0.359 -0.131 7.299 1.00 0.00 O ATOM 0 H TYR A 47 -4.790 5.284 4.536 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.686 2.942 6.184 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.035 4.138 4.458 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.529 5.095 5.836 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.276 3.498 8.092 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.695 2.281 4.018 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.832 1.640 8.860 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.243 0.420 4.780 1.00 0.00 H new ATOM 0 HH TYR A 47 0.071 -0.423 8.189 1.00 0.00 H new ATOM 715 N ASP A 48 -4.334 5.743 7.833 1.00 0.00 N ATOM 716 CA ASP A 48 -4.296 6.256 9.231 1.00 0.00 C ATOM 717 C ASP A 48 -5.417 5.627 10.059 1.00 0.00 C ATOM 718 O ASP A 48 -5.348 5.565 11.270 1.00 0.00 O ATOM 719 CB ASP A 48 -4.506 7.764 9.103 1.00 0.00 C ATOM 720 CG ASP A 48 -3.247 8.497 9.571 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.698 8.100 10.587 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.854 9.442 8.908 1.00 0.00 O ATOM 0 H ASP A 48 -4.363 6.458 7.106 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.359 6.014 9.733 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.727 8.024 8.068 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.363 8.074 9.700 1.00 0.00 H new ATOM 727 N ALA A 49 -6.453 5.169 9.415 1.00 0.00 N ATOM 728 CA ALA A 49 -7.584 4.553 10.172 1.00 0.00 C ATOM 729 C ALA A 49 -7.917 3.160 9.626 1.00 0.00 C ATOM 730 O ALA A 49 -8.874 2.537 10.041 1.00 0.00 O ATOM 731 CB ALA A 49 -8.761 5.501 9.951 1.00 0.00 C ATOM 0 H ALA A 49 -6.568 5.193 8.402 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.342 4.423 11.227 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.638 5.121 10.476 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.509 6.490 10.334 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.978 5.570 8.885 1.00 0.00 H new ATOM 737 N ASP A 50 -7.145 2.667 8.698 1.00 0.00 N ATOM 738 CA ASP A 50 -7.438 1.316 8.132 1.00 0.00 C ATOM 739 C ASP A 50 -6.312 0.331 8.460 1.00 0.00 C ATOM 740 O ASP A 50 -6.492 -0.868 8.399 1.00 0.00 O ATOM 741 CB ASP A 50 -7.537 1.534 6.625 1.00 0.00 C ATOM 742 CG ASP A 50 -8.919 2.093 6.281 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.262 3.139 6.807 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.613 1.463 5.498 1.00 0.00 O ATOM 0 H ASP A 50 -6.328 3.136 8.307 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.351 0.890 8.548 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.761 2.225 6.295 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.372 0.594 6.099 1.00 0.00 H new ATOM 749 N GLN A 51 -5.156 0.832 8.809 1.00 0.00 N ATOM 750 CA GLN A 51 -4.008 -0.062 9.148 1.00 0.00 C ATOM 751 C GLN A 51 -3.994 -1.300 8.247 1.00 0.00 C ATOM 752 O GLN A 51 -3.735 -2.399 8.693 1.00 0.00 O ATOM 753 CB GLN A 51 -4.237 -0.462 10.606 1.00 0.00 C ATOM 754 CG GLN A 51 -5.488 -1.336 10.705 1.00 0.00 C ATOM 755 CD GLN A 51 -5.450 -2.137 12.007 1.00 0.00 C ATOM 756 OE1 GLN A 51 -5.157 -1.599 13.056 1.00 0.00 O ATOM 757 NE2 GLN A 51 -5.735 -3.410 11.985 1.00 0.00 N ATOM 0 H GLN A 51 -4.956 1.830 8.874 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.049 0.436 9.002 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -3.371 -1.004 10.986 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.352 0.428 11.225 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.382 -0.714 10.675 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -5.541 -2.012 9.851 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.981 -3.862 11.105 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.712 -3.953 12.848 1.00 0.00 H new ATOM 766 N LYS A 52 -4.272 -1.134 6.983 1.00 0.00 N ATOM 767 CA LYS A 52 -4.272 -2.309 6.065 1.00 0.00 C ATOM 768 C LYS A 52 -3.348 -2.059 4.871 1.00 0.00 C ATOM 769 O LYS A 52 -3.554 -1.150 4.092 1.00 0.00 O ATOM 770 CB LYS A 52 -5.721 -2.449 5.597 1.00 0.00 C ATOM 771 CG LYS A 52 -5.918 -3.824 4.957 1.00 0.00 C ATOM 772 CD LYS A 52 -6.459 -4.801 6.004 1.00 0.00 C ATOM 773 CE LYS A 52 -7.876 -5.229 5.620 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.552 -5.523 6.915 1.00 0.00 N ATOM 0 H LYS A 52 -4.498 -0.240 6.547 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.911 -3.211 6.559 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.400 -2.328 6.441 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.960 -1.664 4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.612 -3.751 4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.972 -4.190 4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.810 -5.674 6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.464 -4.331 6.987 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.393 -4.439 5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.862 -6.106 4.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.531 -5.824 6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.041 -6.283 7.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.556 -4.668 7.507 1.00 0.00 H new ATOM 788 N PHE A 53 -2.336 -2.866 4.721 1.00 0.00 N ATOM 789 CA PHE A 53 -1.403 -2.682 3.574 1.00 0.00 C ATOM 790 C PHE A 53 -1.288 -3.985 2.779 1.00 0.00 C ATOM 791 O PHE A 53 -1.962 -4.957 3.055 1.00 0.00 O ATOM 792 CB PHE A 53 -0.059 -2.313 4.204 1.00 0.00 C ATOM 793 CG PHE A 53 0.454 -3.468 5.028 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.032 -3.624 6.354 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.355 -4.381 4.467 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.514 -4.691 7.120 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.835 -5.450 5.233 1.00 0.00 C ATOM 798 CZ PHE A 53 1.415 -5.605 6.560 1.00 0.00 C ATOM 0 H PHE A 53 -2.114 -3.644 5.342 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.746 -1.914 2.881 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.661 -2.062 3.425 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.172 -1.429 4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.665 -2.921 6.785 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.680 -4.261 3.444 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.191 -4.810 8.144 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.529 -6.155 4.801 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.786 -6.429 7.151 1.00 0.00 H new ATOM 808 N GLY A 54 -0.439 -4.004 1.795 1.00 0.00 N ATOM 809 CA GLY A 54 -0.265 -5.232 0.969 1.00 0.00 C ATOM 810 C GLY A 54 1.050 -5.120 0.213 1.00 0.00 C ATOM 811 O GLY A 54 1.882 -4.293 0.520 1.00 0.00 O ATOM 0 H GLY A 54 0.148 -3.216 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.263 -6.119 1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.095 -5.341 0.271 1.00 0.00 H new ATOM 815 N PHE A 55 1.248 -5.933 -0.774 1.00 0.00 N ATOM 816 CA PHE A 55 2.514 -5.846 -1.550 1.00 0.00 C ATOM 817 C PHE A 55 2.259 -5.098 -2.860 1.00 0.00 C ATOM 818 O PHE A 55 1.134 -4.984 -3.307 1.00 0.00 O ATOM 819 CB PHE A 55 2.927 -7.295 -1.817 1.00 0.00 C ATOM 820 CG PHE A 55 3.063 -8.031 -0.504 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.153 -7.769 0.335 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.102 -8.976 -0.127 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.283 -8.452 1.550 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.232 -9.660 1.089 1.00 0.00 C ATOM 825 CZ PHE A 55 3.321 -9.397 1.927 1.00 0.00 C ATOM 0 H PHE A 55 0.594 -6.653 -1.081 1.00 0.00 H new ATOM 0 HA PHE A 55 3.297 -5.306 -1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.184 -7.786 -2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.872 -7.321 -2.360 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.894 -7.039 0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.260 -9.178 -0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.125 -8.250 2.196 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.491 -10.390 1.379 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.420 -9.923 2.865 1.00 0.00 H new ATOM 835 N CYS A 56 3.282 -4.574 -3.476 1.00 0.00 N ATOM 836 CA CYS A 56 3.068 -3.825 -4.748 1.00 0.00 C ATOM 837 C CYS A 56 3.892 -4.420 -5.900 1.00 0.00 C ATOM 838 O CYS A 56 4.557 -3.694 -6.611 1.00 0.00 O ATOM 839 CB CYS A 56 3.535 -2.402 -4.439 1.00 0.00 C ATOM 840 SG CYS A 56 2.499 -1.219 -5.332 1.00 0.00 S ATOM 0 H CYS A 56 4.250 -4.630 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 56 2.028 -3.868 -5.070 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.478 -2.214 -3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.578 -2.279 -4.729 1.00 0.00 H new ATOM 845 N PRO A 57 3.815 -5.720 -6.067 1.00 0.00 N ATOM 846 CA PRO A 57 4.556 -6.387 -7.165 1.00 0.00 C ATOM 847 C PRO A 57 4.121 -5.816 -8.519 1.00 0.00 C ATOM 848 O PRO A 57 3.241 -6.344 -9.170 1.00 0.00 O ATOM 849 CB PRO A 57 4.119 -7.848 -7.026 1.00 0.00 C ATOM 850 CG PRO A 57 3.130 -7.961 -5.849 1.00 0.00 C ATOM 851 CD PRO A 57 3.000 -6.587 -5.182 1.00 0.00 C ATOM 0 HA PRO A 57 5.637 -6.254 -7.112 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.649 -8.191 -7.948 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.986 -8.486 -6.853 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.158 -8.302 -6.204 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.483 -8.699 -5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.963 -6.256 -5.134 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.380 -6.595 -4.160 1.00 0.00 H new