USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 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 10 SER OG : rot -50:sc= -0.303 USER MOD Set 1.2: A 43 THR OG1 : rot 140:sc= 0 USER MOD Set 1.3: A 44 THR OG1 : rot -140:sc= 0.0336 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -120:sc= -0.0794 USER MOD Single : A 9 ASN : amide:sc= -2.79 K(o=-2.8,f=-4.3!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -3.27! C(o=-4.4!,f=-3.3!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0967 K(o=-0.097,f=-0.97) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 25 ASN : amide:sc= -1.7 K(o=-1.7,f=-3!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 48:sc= -0.87 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0198 USER MOD Single : A 38 MET CE :methyl 156:sc= 0 (180deg=-0.89) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -1.08 K(o=-1.1,f=-1.8!) 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) USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0287) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -2.411 -3.234 -9.549 1.00 0.00 N ATOM 39 CA VAL A 3 -1.452 -4.017 -8.720 1.00 0.00 C ATOM 40 C VAL A 3 -2.190 -4.694 -7.562 1.00 0.00 C ATOM 41 O VAL A 3 -2.470 -4.084 -6.549 1.00 0.00 O ATOM 42 CB VAL A 3 -0.453 -2.987 -8.195 1.00 0.00 C ATOM 43 CG1 VAL A 3 -1.210 -1.826 -7.547 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.460 -3.645 -7.158 1.00 0.00 C ATOM 0 HA VAL A 3 -0.960 -4.807 -9.287 1.00 0.00 H new ATOM 0 HB VAL A 3 0.149 -2.610 -9.022 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.498 -1.091 -7.172 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.860 -1.358 -8.286 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.813 -2.201 -6.720 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.173 -2.911 -6.783 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.141 -4.022 -6.331 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.000 -4.471 -7.621 1.00 0.00 H new ATOM 54 N GLN A 4 -2.514 -5.949 -7.709 1.00 0.00 N ATOM 55 CA GLN A 4 -3.239 -6.663 -6.620 1.00 0.00 C ATOM 56 C GLN A 4 -2.245 -7.351 -5.680 1.00 0.00 C ATOM 57 O GLN A 4 -1.164 -7.736 -6.079 1.00 0.00 O ATOM 58 CB GLN A 4 -4.103 -7.699 -7.340 1.00 0.00 C ATOM 59 CG GLN A 4 -3.221 -8.847 -7.833 1.00 0.00 C ATOM 60 CD GLN A 4 -3.679 -9.282 -9.227 1.00 0.00 C ATOM 61 OE1 GLN A 4 -4.437 -10.222 -9.364 1.00 0.00 O ATOM 62 NE2 GLN A 4 -3.247 -8.634 -10.274 1.00 0.00 N ATOM 0 H GLN A 4 -2.308 -6.511 -8.535 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.835 -5.987 -6.007 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.870 -8.080 -6.666 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.619 -7.236 -8.181 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.178 -8.531 -7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.279 -9.687 -7.141 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.611 -7.845 -10.159 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.546 -8.916 -11.208 1.00 0.00 H new ATOM 71 N THR A 5 -2.605 -7.511 -4.436 1.00 0.00 N ATOM 72 CA THR A 5 -1.677 -8.179 -3.477 1.00 0.00 C ATOM 73 C THR A 5 -2.364 -9.363 -2.800 1.00 0.00 C ATOM 74 O THR A 5 -3.565 -9.533 -2.881 1.00 0.00 O ATOM 75 CB THR A 5 -1.289 -7.125 -2.431 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.145 -7.758 -1.168 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.359 -6.030 -2.325 1.00 0.00 C ATOM 0 H THR A 5 -3.497 -7.210 -4.043 1.00 0.00 H new ATOM 0 HA THR A 5 -0.798 -8.564 -3.994 1.00 0.00 H new ATOM 0 HB THR A 5 -0.351 -6.662 -2.737 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.777 -7.364 -0.531 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.057 -5.297 -1.576 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.472 -5.537 -3.291 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.309 -6.477 -2.033 1.00 0.00 H new ATOM 85 N ARG A 6 -1.601 -10.180 -2.131 1.00 0.00 N ATOM 86 CA ARG A 6 -2.189 -11.362 -1.436 1.00 0.00 C ATOM 87 C ARG A 6 -1.179 -11.937 -0.437 1.00 0.00 C ATOM 88 O ARG A 6 -0.834 -13.101 -0.492 1.00 0.00 O ATOM 89 CB ARG A 6 -2.480 -12.372 -2.548 1.00 0.00 C ATOM 90 CG ARG A 6 -3.772 -13.128 -2.229 1.00 0.00 C ATOM 91 CD ARG A 6 -4.420 -13.606 -3.531 1.00 0.00 C ATOM 92 NE ARG A 6 -4.761 -15.036 -3.287 1.00 0.00 N ATOM 93 CZ ARG A 6 -3.812 -15.922 -3.148 1.00 0.00 C ATOM 94 NH1 ARG A 6 -2.570 -15.593 -3.377 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.105 -17.140 -2.781 1.00 0.00 N ATOM 0 H ARG A 6 -0.590 -10.081 -2.034 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.087 -11.109 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.574 -11.858 -3.505 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.651 -13.073 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.557 -13.980 -1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.460 -12.481 -1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.310 -13.022 -3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.737 -13.501 -4.374 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.738 -15.323 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.339 -14.642 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.830 -16.287 -3.268 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.075 -17.400 -2.603 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.364 -17.832 -2.672 1.00 0.00 H new ATOM 109 N GLY A 7 -0.698 -11.131 0.470 1.00 0.00 N ATOM 110 CA GLY A 7 0.294 -11.638 1.459 1.00 0.00 C ATOM 111 C GLY A 7 0.427 -10.657 2.629 1.00 0.00 C ATOM 112 O GLY A 7 0.671 -11.053 3.752 1.00 0.00 O ATOM 0 H GLY A 7 -0.948 -10.147 0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.017 -12.615 1.828 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.262 -11.773 0.977 1.00 0.00 H new ATOM 116 N GLY A 8 0.281 -9.382 2.380 1.00 0.00 N ATOM 117 CA GLY A 8 0.409 -8.386 3.483 1.00 0.00 C ATOM 118 C GLY A 8 -0.627 -8.679 4.572 1.00 0.00 C ATOM 119 O GLY A 8 -0.696 -9.769 5.103 1.00 0.00 O ATOM 0 H GLY A 8 0.079 -8.988 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.413 -8.424 3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.265 -7.378 3.093 1.00 0.00 H new ATOM 123 N ASN A 9 -1.431 -7.710 4.915 1.00 0.00 N ATOM 124 CA ASN A 9 -2.456 -7.934 5.975 1.00 0.00 C ATOM 125 C ASN A 9 -3.839 -8.119 5.348 1.00 0.00 C ATOM 126 O ASN A 9 -4.820 -8.325 6.035 1.00 0.00 O ATOM 127 CB ASN A 9 -2.419 -6.671 6.835 1.00 0.00 C ATOM 128 CG ASN A 9 -1.435 -6.867 7.990 1.00 0.00 C ATOM 129 OD1 ASN A 9 -0.713 -7.843 8.029 1.00 0.00 O ATOM 130 ND2 ASN A 9 -1.378 -5.975 8.941 1.00 0.00 N ATOM 0 H ASN A 9 -1.423 -6.775 4.508 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.254 -8.831 6.560 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.120 -5.815 6.230 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.414 -6.454 7.224 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.727 -6.098 9.717 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.984 -5.155 8.908 1.00 0.00 H new ATOM 137 N SER A 10 -3.928 -8.049 4.049 1.00 0.00 N ATOM 138 CA SER A 10 -5.253 -8.224 3.384 1.00 0.00 C ATOM 139 C SER A 10 -5.426 -9.671 2.929 1.00 0.00 C ATOM 140 O SER A 10 -6.528 -10.153 2.757 1.00 0.00 O ATOM 141 CB SER A 10 -5.228 -7.278 2.183 1.00 0.00 C ATOM 142 OG SER A 10 -6.341 -6.399 2.248 1.00 0.00 O ATOM 0 H SER A 10 -3.144 -7.879 3.419 1.00 0.00 H new ATOM 0 HA SER A 10 -6.083 -8.001 4.054 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.300 -6.706 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.257 -7.850 1.256 1.00 0.00 H new ATOM 0 HG SER A 10 -7.159 -6.918 2.394 1.00 0.00 H new ATOM 148 N ASN A 11 -4.338 -10.362 2.742 1.00 0.00 N ATOM 149 CA ASN A 11 -4.403 -11.789 2.301 1.00 0.00 C ATOM 150 C ASN A 11 -5.554 -11.998 1.311 1.00 0.00 C ATOM 151 O ASN A 11 -6.455 -12.777 1.550 1.00 0.00 O ATOM 152 CB ASN A 11 -4.647 -12.588 3.582 1.00 0.00 C ATOM 153 CG ASN A 11 -3.415 -13.442 3.891 1.00 0.00 C ATOM 154 OD1 ASN A 11 -2.490 -12.985 4.532 1.00 0.00 O ATOM 155 ND2 ASN A 11 -3.365 -14.674 3.460 1.00 0.00 N ATOM 0 H ASN A 11 -3.395 -9.998 2.876 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.492 -12.100 1.790 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.852 -11.912 4.412 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.524 -13.224 3.465 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.549 -15.252 3.662 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.142 -15.058 2.922 1.00 0.00 H new ATOM 162 N GLY A 12 -5.532 -11.312 0.202 1.00 0.00 N ATOM 163 CA GLY A 12 -6.625 -11.477 -0.797 1.00 0.00 C ATOM 164 C GLY A 12 -7.285 -10.122 -1.059 1.00 0.00 C ATOM 165 O GLY A 12 -8.458 -9.931 -0.802 1.00 0.00 O ATOM 0 H GLY A 12 -4.805 -10.645 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.225 -11.884 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.364 -12.189 -0.429 1.00 0.00 H new ATOM 169 N ALA A 13 -6.543 -9.179 -1.571 1.00 0.00 N ATOM 170 CA ALA A 13 -7.128 -7.836 -1.849 1.00 0.00 C ATOM 171 C ALA A 13 -6.380 -7.160 -3.002 1.00 0.00 C ATOM 172 O ALA A 13 -5.480 -7.728 -3.589 1.00 0.00 O ATOM 173 CB ALA A 13 -6.941 -7.049 -0.552 1.00 0.00 C ATOM 0 H ALA A 13 -5.556 -9.280 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.176 -7.894 -2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.347 -6.045 -0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.463 -7.556 0.260 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.879 -6.984 -0.315 1.00 0.00 H new ATOM 179 N LEU A 14 -6.745 -5.951 -3.330 1.00 0.00 N ATOM 180 CA LEU A 14 -6.058 -5.237 -4.444 1.00 0.00 C ATOM 181 C LEU A 14 -5.595 -3.853 -3.980 1.00 0.00 C ATOM 182 O LEU A 14 -6.368 -3.075 -3.458 1.00 0.00 O ATOM 183 CB LEU A 14 -7.118 -5.106 -5.540 1.00 0.00 C ATOM 184 CG LEU A 14 -6.435 -4.965 -6.902 1.00 0.00 C ATOM 185 CD1 LEU A 14 -7.191 -5.797 -7.939 1.00 0.00 C ATOM 186 CD2 LEU A 14 -6.441 -3.495 -7.326 1.00 0.00 C ATOM 0 H LEU A 14 -7.491 -5.426 -2.874 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.172 -5.768 -4.792 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.768 -5.981 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.749 -4.239 -5.347 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.406 -5.319 -6.831 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.705 -5.697 -8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.188 -6.844 -7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.219 -5.443 -8.010 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.955 -3.394 -8.296 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.469 -3.141 -7.397 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.903 -2.901 -6.587 1.00 0.00 H new ATOM 198 N CYS A 15 -4.341 -3.535 -4.168 1.00 0.00 N ATOM 199 CA CYS A 15 -3.847 -2.194 -3.739 1.00 0.00 C ATOM 200 C CYS A 15 -4.563 -1.107 -4.550 1.00 0.00 C ATOM 201 O CYS A 15 -5.011 -1.343 -5.655 1.00 0.00 O ATOM 202 CB CYS A 15 -2.332 -2.221 -4.023 1.00 0.00 C ATOM 203 SG CYS A 15 -1.728 -0.589 -4.552 1.00 0.00 S ATOM 0 H CYS A 15 -3.642 -4.141 -4.597 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.041 -1.976 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.798 -2.536 -3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.118 -2.958 -4.797 1.00 0.00 H new ATOM 208 N HIS A 16 -4.669 0.079 -4.018 1.00 0.00 N ATOM 209 CA HIS A 16 -5.353 1.164 -4.780 1.00 0.00 C ATOM 210 C HIS A 16 -4.589 2.481 -4.638 1.00 0.00 C ATOM 211 O HIS A 16 -3.695 2.618 -3.827 1.00 0.00 O ATOM 212 CB HIS A 16 -6.761 1.260 -4.175 1.00 0.00 C ATOM 213 CG HIS A 16 -7.278 2.676 -4.230 1.00 0.00 C ATOM 214 ND1 HIS A 16 -8.132 3.306 -5.101 1.00 0.00 N flip ATOM 215 CD2 HIS A 16 -6.924 3.631 -3.290 1.00 0.00 C flip ATOM 216 CE1 HIS A 16 -8.308 4.630 -4.711 1.00 0.00 C flip ATOM 217 NE2 HIS A 16 -7.558 4.772 -3.614 1.00 0.00 N flip ATOM 0 H HIS A 16 -4.316 0.343 -3.098 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.397 0.954 -5.849 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.439 0.600 -4.716 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.740 0.917 -3.141 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.260 3.485 -2.451 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.919 5.381 -5.191 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.476 5.641 -3.086 1.00 0.00 H new ATOM 225 N PHE A 17 -4.942 3.445 -5.437 1.00 0.00 N ATOM 226 CA PHE A 17 -4.250 4.766 -5.372 1.00 0.00 C ATOM 227 C PHE A 17 -5.206 5.894 -5.778 1.00 0.00 C ATOM 228 O PHE A 17 -6.065 5.701 -6.617 1.00 0.00 O ATOM 229 CB PHE A 17 -3.105 4.660 -6.381 1.00 0.00 C ATOM 230 CG PHE A 17 -1.992 3.816 -5.809 1.00 0.00 C ATOM 231 CD1 PHE A 17 -1.408 4.162 -4.585 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.541 2.689 -6.506 1.00 0.00 C ATOM 233 CE1 PHE A 17 -0.373 3.379 -4.057 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.507 1.906 -5.978 1.00 0.00 C ATOM 235 CZ PHE A 17 0.078 2.252 -4.754 1.00 0.00 C ATOM 0 H PHE A 17 -5.682 3.378 -6.136 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.898 4.993 -4.366 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.467 4.219 -7.310 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.731 5.654 -6.625 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.755 5.032 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.991 2.423 -7.451 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.077 3.645 -3.112 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.161 1.035 -6.515 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.877 1.650 -4.348 1.00 0.00 H new ATOM 245 N PRO A 18 -5.006 7.054 -5.200 1.00 0.00 N ATOM 246 CA PRO A 18 -3.947 7.257 -4.178 1.00 0.00 C ATOM 247 C PRO A 18 -4.375 6.619 -2.853 1.00 0.00 C ATOM 248 O PRO A 18 -5.541 6.364 -2.632 1.00 0.00 O ATOM 249 CB PRO A 18 -3.913 8.783 -4.044 1.00 0.00 C ATOM 250 CG PRO A 18 -4.977 9.383 -4.987 1.00 0.00 C ATOM 251 CD PRO A 18 -5.816 8.236 -5.563 1.00 0.00 C ATOM 0 HA PRO A 18 -2.985 6.818 -4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.112 9.077 -3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.924 9.163 -4.299 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.613 10.083 -4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.499 9.944 -5.790 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.813 8.199 -5.124 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.946 8.327 -6.641 1.00 0.00 H new ATOM 259 N PHE A 19 -3.455 6.364 -1.963 1.00 0.00 N ATOM 260 CA PHE A 19 -3.851 5.754 -0.664 1.00 0.00 C ATOM 261 C PHE A 19 -3.160 6.481 0.498 1.00 0.00 C ATOM 262 O PHE A 19 -1.953 6.458 0.638 1.00 0.00 O ATOM 263 CB PHE A 19 -3.430 4.281 -0.768 1.00 0.00 C ATOM 264 CG PHE A 19 -2.029 4.067 -0.244 1.00 0.00 C ATOM 265 CD1 PHE A 19 -0.922 4.478 -0.994 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.842 3.437 0.986 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.373 4.253 -0.513 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.549 3.215 1.472 1.00 0.00 C ATOM 269 CZ PHE A 19 0.560 3.622 0.722 1.00 0.00 C ATOM 0 H PHE A 19 -2.458 6.549 -2.077 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.920 5.836 -0.466 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.128 3.661 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.484 3.959 -1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.067 4.969 -1.945 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.697 3.120 1.565 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.227 4.566 -1.095 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.407 2.729 2.426 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.559 3.449 1.096 1.00 0.00 H new ATOM 279 N LEU A 20 -3.929 7.136 1.325 1.00 0.00 N ATOM 280 CA LEU A 20 -3.338 7.875 2.477 1.00 0.00 C ATOM 281 C LEU A 20 -2.606 6.909 3.406 1.00 0.00 C ATOM 282 O LEU A 20 -3.187 5.980 3.925 1.00 0.00 O ATOM 283 CB LEU A 20 -4.533 8.496 3.197 1.00 0.00 C ATOM 284 CG LEU A 20 -4.232 9.957 3.527 1.00 0.00 C ATOM 285 CD1 LEU A 20 -5.448 10.582 4.215 1.00 0.00 C ATOM 286 CD2 LEU A 20 -3.025 10.035 4.459 1.00 0.00 C ATOM 0 H LEU A 20 -4.945 7.191 1.252 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.612 8.623 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.422 8.430 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.747 7.943 4.112 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.013 10.499 2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.236 11.625 4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.310 10.529 3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.665 10.038 5.134 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.813 11.078 4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.241 9.494 5.380 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.159 9.589 3.970 1.00 0.00 H new ATOM 298 N TYR A 21 -1.339 7.120 3.622 1.00 0.00 N ATOM 299 CA TYR A 21 -0.579 6.209 4.522 1.00 0.00 C ATOM 300 C TYR A 21 0.051 7.007 5.668 1.00 0.00 C ATOM 301 O TYR A 21 1.066 7.654 5.502 1.00 0.00 O ATOM 302 CB TYR A 21 0.500 5.589 3.632 1.00 0.00 C ATOM 303 CG TYR A 21 1.597 5.005 4.492 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.274 4.323 5.671 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.937 5.151 4.113 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.290 3.786 6.470 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.953 4.614 4.912 1.00 0.00 C ATOM 308 CZ TYR A 21 3.630 3.930 6.090 1.00 0.00 C ATOM 309 OH TYR A 21 4.631 3.399 6.877 1.00 0.00 O ATOM 0 H TYR A 21 -0.797 7.882 3.215 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.212 5.449 4.980 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.064 4.812 3.004 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.912 6.345 2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.241 4.211 5.964 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.187 5.678 3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.040 3.260 7.380 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.986 4.727 4.620 1.00 0.00 H new ATOM 0 HH TYR A 21 5.502 3.587 6.469 1.00 0.00 H new ATOM 319 N ASN A 22 -0.546 6.968 6.827 1.00 0.00 N ATOM 320 CA ASN A 22 0.013 7.724 7.982 1.00 0.00 C ATOM 321 C ASN A 22 -0.020 9.223 7.690 1.00 0.00 C ATOM 322 O ASN A 22 0.930 9.938 7.944 1.00 0.00 O ATOM 323 CB ASN A 22 1.454 7.229 8.130 1.00 0.00 C ATOM 324 CG ASN A 22 1.544 6.280 9.326 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.575 5.639 9.682 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.676 6.161 9.965 1.00 0.00 N ATOM 0 H ASN A 22 -1.399 6.444 7.024 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.559 7.566 8.896 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.770 6.717 7.221 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.128 8.074 8.271 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.747 5.530 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.489 6.699 9.666 1.00 0.00 H new ATOM 333 N ASN A 23 -1.114 9.704 7.160 1.00 0.00 N ATOM 334 CA ASN A 23 -1.230 11.158 6.847 1.00 0.00 C ATOM 335 C ASN A 23 -0.371 11.517 5.631 1.00 0.00 C ATOM 336 O ASN A 23 -0.137 12.675 5.348 1.00 0.00 O ATOM 337 CB ASN A 23 -0.728 11.887 8.097 1.00 0.00 C ATOM 338 CG ASN A 23 -1.389 13.264 8.184 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.598 13.367 8.248 1.00 0.00 O ATOM 340 ND2 ASN A 23 -0.643 14.335 8.189 1.00 0.00 N ATOM 0 H ASN A 23 -1.937 9.148 6.929 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.254 11.438 6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.959 11.304 8.988 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.356 11.994 8.058 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.075 15.257 8.247 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.372 14.250 8.135 1.00 0.00 H new ATOM 347 N HIS A 24 0.093 10.537 4.905 1.00 0.00 N ATOM 348 CA HIS A 24 0.929 10.835 3.706 1.00 0.00 C ATOM 349 C HIS A 24 0.276 10.253 2.450 1.00 0.00 C ATOM 350 O HIS A 24 0.511 9.118 2.081 1.00 0.00 O ATOM 351 CB HIS A 24 2.275 10.162 3.976 1.00 0.00 C ATOM 352 CG HIS A 24 3.385 11.124 3.648 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.545 11.664 2.382 1.00 0.00 N ATOM 354 CD2 HIS A 24 4.396 11.655 4.411 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.614 12.480 2.420 1.00 0.00 C ATOM 356 NE2 HIS A 24 5.171 12.511 3.634 1.00 0.00 N ATOM 0 H HIS A 24 -0.069 9.547 5.088 1.00 0.00 H new ATOM 0 HA HIS A 24 1.041 11.906 3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.339 9.857 5.020 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.371 9.259 3.373 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.564 11.441 5.456 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.978 13.042 1.572 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.988 13.046 3.928 1.00 0.00 H new ATOM 364 N ASN A 25 -0.543 11.024 1.790 1.00 0.00 N ATOM 365 CA ASN A 25 -1.217 10.525 0.557 1.00 0.00 C ATOM 366 C ASN A 25 -0.179 10.050 -0.465 1.00 0.00 C ATOM 367 O ASN A 25 0.457 10.844 -1.131 1.00 0.00 O ATOM 368 CB ASN A 25 -1.982 11.733 0.015 1.00 0.00 C ATOM 369 CG ASN A 25 -3.458 11.622 0.404 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.041 10.556 0.358 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.064 12.720 0.779 1.00 0.00 N ATOM 0 H ASN A 25 -0.776 11.982 2.052 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.872 9.677 0.759 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.558 12.654 0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.884 11.782 -1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.049 12.694 1.042 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.551 13.601 0.809 1.00 0.00 H new ATOM 377 N TYR A 26 -0.006 8.764 -0.601 1.00 0.00 N ATOM 378 CA TYR A 26 0.984 8.246 -1.588 1.00 0.00 C ATOM 379 C TYR A 26 0.258 7.753 -2.840 1.00 0.00 C ATOM 380 O TYR A 26 -0.523 6.824 -2.789 1.00 0.00 O ATOM 381 CB TYR A 26 1.683 7.081 -0.884 1.00 0.00 C ATOM 382 CG TYR A 26 2.884 7.594 -0.126 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.990 8.098 -0.819 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.890 7.559 1.271 1.00 0.00 C ATOM 385 CE1 TYR A 26 5.103 8.569 -0.112 1.00 0.00 C ATOM 386 CE2 TYR A 26 4.001 8.029 1.979 1.00 0.00 C ATOM 387 CZ TYR A 26 5.109 8.534 1.287 1.00 0.00 C ATOM 388 OH TYR A 26 6.205 8.998 1.985 1.00 0.00 O ATOM 0 H TYR A 26 -0.507 8.050 -0.072 1.00 0.00 H new ATOM 0 HA TYR A 26 1.693 9.011 -1.903 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.992 6.589 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.993 6.335 -1.615 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.985 8.124 -1.899 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.036 7.169 1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.957 8.959 -0.646 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.004 8.002 3.059 1.00 0.00 H new ATOM 0 HH TYR A 26 6.044 8.903 2.947 1.00 0.00 H new ATOM 398 N THR A 27 0.503 8.369 -3.962 1.00 0.00 N ATOM 399 CA THR A 27 -0.183 7.932 -5.211 1.00 0.00 C ATOM 400 C THR A 27 0.573 6.764 -5.854 1.00 0.00 C ATOM 401 O THR A 27 0.343 6.415 -6.994 1.00 0.00 O ATOM 402 CB THR A 27 -0.159 9.157 -6.126 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.511 10.311 -5.374 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.159 8.965 -7.266 1.00 0.00 C ATOM 0 H THR A 27 1.146 9.153 -4.069 1.00 0.00 H new ATOM 0 HA THR A 27 -1.199 7.584 -5.022 1.00 0.00 H new ATOM 0 HB THR A 27 0.841 9.282 -6.542 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.495 11.099 -5.957 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.141 9.839 -7.917 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.890 8.079 -7.841 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.161 8.840 -6.854 1.00 0.00 H new ATOM 412 N ASP A 28 1.468 6.155 -5.127 1.00 0.00 N ATOM 413 CA ASP A 28 2.234 5.008 -5.695 1.00 0.00 C ATOM 414 C ASP A 28 2.696 4.079 -4.569 1.00 0.00 C ATOM 415 O ASP A 28 2.309 4.232 -3.428 1.00 0.00 O ATOM 416 CB ASP A 28 3.435 5.639 -6.398 1.00 0.00 C ATOM 417 CG ASP A 28 3.453 5.205 -7.865 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.700 4.036 -8.113 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.218 6.048 -8.715 1.00 0.00 O ATOM 0 H ASP A 28 1.703 6.401 -4.165 1.00 0.00 H new ATOM 0 HA ASP A 28 1.635 4.408 -6.380 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.380 6.725 -6.330 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.359 5.335 -5.906 1.00 0.00 H new ATOM 424 N CYS A 29 3.519 3.115 -4.880 1.00 0.00 N ATOM 425 CA CYS A 29 4.001 2.180 -3.821 1.00 0.00 C ATOM 426 C CYS A 29 5.115 2.840 -3.011 1.00 0.00 C ATOM 427 O CYS A 29 5.902 3.605 -3.532 1.00 0.00 O ATOM 428 CB CYS A 29 4.546 0.950 -4.560 1.00 0.00 C ATOM 429 SG CYS A 29 3.471 0.532 -5.957 1.00 0.00 S ATOM 0 H CYS A 29 3.878 2.934 -5.817 1.00 0.00 H new ATOM 0 HA CYS A 29 3.203 1.911 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.557 1.149 -4.916 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.610 0.104 -3.875 1.00 0.00 H new ATOM 434 N THR A 30 5.198 2.545 -1.744 1.00 0.00 N ATOM 435 CA THR A 30 6.275 3.156 -0.917 1.00 0.00 C ATOM 436 C THR A 30 6.968 2.085 -0.075 1.00 0.00 C ATOM 437 O THR A 30 6.345 1.160 0.401 1.00 0.00 O ATOM 438 CB THR A 30 5.558 4.165 -0.019 1.00 0.00 C ATOM 439 OG1 THR A 30 6.481 4.697 0.921 1.00 0.00 O ATOM 440 CG2 THR A 30 4.416 3.466 0.721 1.00 0.00 C ATOM 0 H THR A 30 4.571 1.911 -1.248 1.00 0.00 H new ATOM 0 HA THR A 30 7.047 3.627 -1.526 1.00 0.00 H new ATOM 0 HB THR A 30 5.153 4.974 -0.627 1.00 0.00 H new ATOM 0 HG1 THR A 30 7.300 4.970 0.457 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.904 4.184 1.362 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.710 3.057 -0.002 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.819 2.658 1.332 1.00 0.00 H new ATOM 448 N SER A 31 8.254 2.204 0.110 1.00 0.00 N ATOM 449 CA SER A 31 8.986 1.190 0.923 1.00 0.00 C ATOM 450 C SER A 31 9.279 1.746 2.319 1.00 0.00 C ATOM 451 O SER A 31 10.269 1.408 2.938 1.00 0.00 O ATOM 452 CB SER A 31 10.287 0.935 0.162 1.00 0.00 C ATOM 453 OG SER A 31 10.964 2.166 -0.046 1.00 0.00 O ATOM 0 H SER A 31 8.829 2.958 -0.266 1.00 0.00 H new ATOM 0 HA SER A 31 8.410 0.275 1.060 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.921 0.250 0.724 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.073 0.459 -0.795 1.00 0.00 H new ATOM 0 HG SER A 31 11.799 2.002 -0.532 1.00 0.00 H new ATOM 459 N GLU A 32 8.425 2.596 2.821 1.00 0.00 N ATOM 460 CA GLU A 32 8.653 3.170 4.179 1.00 0.00 C ATOM 461 C GLU A 32 8.381 2.116 5.251 1.00 0.00 C ATOM 462 O GLU A 32 8.613 2.331 6.424 1.00 0.00 O ATOM 463 CB GLU A 32 7.656 4.322 4.294 1.00 0.00 C ATOM 464 CG GLU A 32 8.020 5.415 3.287 1.00 0.00 C ATOM 465 CD GLU A 32 9.198 6.230 3.823 1.00 0.00 C ATOM 466 OE1 GLU A 32 9.491 6.107 5.001 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.787 6.965 3.047 1.00 0.00 O ATOM 0 H GLU A 32 7.579 2.918 2.350 1.00 0.00 H new ATOM 0 HA GLU A 32 9.681 3.505 4.318 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.645 3.962 4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.667 4.727 5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.280 4.968 2.327 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.163 6.065 3.114 1.00 0.00 H new ATOM 474 N GLY A 33 7.891 0.976 4.856 1.00 0.00 N ATOM 475 CA GLY A 33 7.601 -0.098 5.845 1.00 0.00 C ATOM 476 C GLY A 33 8.007 -1.450 5.255 1.00 0.00 C ATOM 477 O GLY A 33 7.273 -2.415 5.323 1.00 0.00 O ATOM 0 H GLY A 33 7.678 0.740 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.147 0.087 6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.540 -0.101 6.095 1.00 0.00 H new ATOM 555 N MET A 38 11.787 -4.149 -1.737 1.00 0.00 N ATOM 556 CA MET A 38 10.492 -4.149 -2.477 1.00 0.00 C ATOM 557 C MET A 38 9.577 -3.055 -1.922 1.00 0.00 C ATOM 558 O MET A 38 9.814 -2.518 -0.858 1.00 0.00 O ATOM 559 CB MET A 38 9.891 -5.534 -2.230 1.00 0.00 C ATOM 560 CG MET A 38 10.247 -6.459 -3.396 1.00 0.00 C ATOM 561 SD MET A 38 10.559 -8.128 -2.769 1.00 0.00 S ATOM 562 CE MET A 38 8.983 -8.342 -1.905 1.00 0.00 C ATOM 0 HA MET A 38 10.620 -3.950 -3.541 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.272 -5.946 -1.295 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.808 -5.460 -2.128 1.00 0.00 H new ATOM 0 HG2 MET A 38 9.433 -6.478 -4.121 1.00 0.00 H new ATOM 0 HG3 MET A 38 11.128 -6.084 -3.916 1.00 0.00 H new ATOM 0 HE1 MET A 38 8.764 -9.405 -1.806 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.047 -7.891 -0.915 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.188 -7.859 -2.473 1.00 0.00 H new ATOM 572 N LYS A 39 8.540 -2.709 -2.633 1.00 0.00 N ATOM 573 CA LYS A 39 7.631 -1.639 -2.135 1.00 0.00 C ATOM 574 C LYS A 39 6.216 -2.182 -1.913 1.00 0.00 C ATOM 575 O LYS A 39 5.750 -3.057 -2.622 1.00 0.00 O ATOM 576 CB LYS A 39 7.634 -0.573 -3.229 1.00 0.00 C ATOM 577 CG LYS A 39 7.611 0.808 -2.585 1.00 0.00 C ATOM 578 CD LYS A 39 8.331 1.805 -3.496 1.00 0.00 C ATOM 579 CE LYS A 39 9.843 1.611 -3.370 1.00 0.00 C ATOM 580 NZ LYS A 39 10.415 2.289 -4.568 1.00 0.00 N ATOM 0 H LYS A 39 8.284 -3.118 -3.532 1.00 0.00 H new ATOM 0 HA LYS A 39 7.961 -1.242 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.520 -0.680 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.767 -0.699 -3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.582 1.127 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.095 0.775 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.020 1.659 -4.530 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.060 2.825 -3.223 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.223 2.051 -2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.106 0.553 -3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.451 2.200 -4.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.040 1.845 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.153 3.295 -4.555 1.00 0.00 H new ATOM 594 N TRP A 40 5.527 -1.661 -0.935 1.00 0.00 N ATOM 595 CA TRP A 40 4.142 -2.132 -0.662 1.00 0.00 C ATOM 596 C TRP A 40 3.146 -1.012 -0.946 1.00 0.00 C ATOM 597 O TRP A 40 3.513 0.088 -1.310 1.00 0.00 O ATOM 598 CB TRP A 40 4.117 -2.490 0.824 1.00 0.00 C ATOM 599 CG TRP A 40 4.331 -1.255 1.635 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.539 -0.719 1.916 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.341 -0.390 2.273 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.361 0.417 2.676 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.027 0.663 2.925 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.932 -0.409 2.352 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.350 1.656 3.625 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.247 0.593 3.059 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.955 1.623 3.694 1.00 0.00 C ATOM 0 H TRP A 40 5.866 -0.928 -0.312 1.00 0.00 H new ATOM 0 HA TRP A 40 3.870 -2.981 -1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.162 -2.948 1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.893 -3.223 1.046 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.491 -1.117 1.597 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.123 1.005 3.013 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.377 -1.198 1.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.899 2.448 4.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.169 0.570 3.114 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.422 2.390 4.236 1.00 0.00 H new ATOM 618 N CYS A 41 1.889 -1.287 -0.776 1.00 0.00 N ATOM 619 CA CYS A 41 0.854 -0.247 -1.027 1.00 0.00 C ATOM 620 C CYS A 41 -0.363 -0.501 -0.132 1.00 0.00 C ATOM 621 O CYS A 41 -0.666 -1.624 0.215 1.00 0.00 O ATOM 622 CB CYS A 41 0.496 -0.407 -2.510 1.00 0.00 C ATOM 623 SG CYS A 41 -1.133 0.313 -2.845 1.00 0.00 S ATOM 0 H CYS A 41 1.529 -2.192 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 41 1.200 0.762 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.250 0.080 -3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.497 -1.463 -2.779 1.00 0.00 H new ATOM 628 N GLY A 42 -1.060 0.533 0.244 1.00 0.00 N ATOM 629 CA GLY A 42 -2.252 0.347 1.117 1.00 0.00 C ATOM 630 C GLY A 42 -3.422 -0.176 0.284 1.00 0.00 C ATOM 631 O GLY A 42 -3.544 0.109 -0.894 1.00 0.00 O ATOM 0 H GLY A 42 -0.857 1.498 -0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.022 -0.354 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.522 1.293 1.588 1.00 0.00 H new ATOM 635 N THR A 43 -4.283 -0.942 0.891 1.00 0.00 N ATOM 636 CA THR A 43 -5.449 -1.491 0.143 1.00 0.00 C ATOM 637 C THR A 43 -6.692 -0.628 0.389 1.00 0.00 C ATOM 638 O THR A 43 -7.725 -0.827 -0.217 1.00 0.00 O ATOM 639 CB THR A 43 -5.653 -2.899 0.709 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.289 -2.810 1.975 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.297 -3.595 0.865 1.00 0.00 C ATOM 0 H THR A 43 -4.231 -1.212 1.873 1.00 0.00 H new ATOM 0 HA THR A 43 -5.280 -1.503 -0.934 1.00 0.00 H new ATOM 0 HB THR A 43 -6.277 -3.476 0.027 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.956 -3.523 2.057 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.446 -4.597 1.268 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.809 -3.664 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.669 -3.020 1.546 1.00 0.00 H new ATOM 649 N THR A 44 -6.602 0.321 1.282 1.00 0.00 N ATOM 650 CA THR A 44 -7.779 1.185 1.575 1.00 0.00 C ATOM 651 C THR A 44 -7.477 2.650 1.237 1.00 0.00 C ATOM 652 O THR A 44 -6.340 3.035 1.051 1.00 0.00 O ATOM 653 CB THR A 44 -8.007 1.021 3.075 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.825 0.514 3.681 1.00 0.00 O ATOM 655 CG2 THR A 44 -9.160 0.049 3.311 1.00 0.00 C ATOM 0 H THR A 44 -5.763 0.534 1.821 1.00 0.00 H new ATOM 0 HA THR A 44 -8.652 0.906 0.985 1.00 0.00 H new ATOM 0 HB THR A 44 -8.253 1.988 3.514 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.065 -0.148 4.363 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.323 -0.069 4.382 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.066 0.439 2.847 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.916 -0.919 2.873 1.00 0.00 H new ATOM 663 N GLN A 45 -8.494 3.465 1.157 1.00 0.00 N ATOM 664 CA GLN A 45 -8.285 4.904 0.835 1.00 0.00 C ATOM 665 C GLN A 45 -7.965 5.697 2.106 1.00 0.00 C ATOM 666 O GLN A 45 -7.761 6.894 2.066 1.00 0.00 O ATOM 667 CB GLN A 45 -9.618 5.361 0.246 1.00 0.00 C ATOM 668 CG GLN A 45 -9.358 6.334 -0.902 1.00 0.00 C ATOM 669 CD GLN A 45 -10.685 6.938 -1.366 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.316 7.677 -0.638 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.136 6.651 -2.557 1.00 0.00 N ATOM 0 H GLN A 45 -9.466 3.193 1.302 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.451 5.059 0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.184 4.501 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.222 5.842 1.015 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.680 7.123 -0.578 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.872 5.816 -1.729 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.605 6.030 -3.168 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.019 7.048 -2.877 1.00 0.00 H new ATOM 680 N ASN A 46 -7.924 5.039 3.232 1.00 0.00 N ATOM 681 CA ASN A 46 -7.621 5.757 4.503 1.00 0.00 C ATOM 682 C ASN A 46 -6.818 4.852 5.440 1.00 0.00 C ATOM 683 O ASN A 46 -7.337 4.317 6.399 1.00 0.00 O ATOM 684 CB ASN A 46 -8.987 6.078 5.110 1.00 0.00 C ATOM 685 CG ASN A 46 -9.069 7.574 5.418 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.437 8.378 4.762 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.829 7.984 6.397 1.00 0.00 N ATOM 0 H ASN A 46 -8.087 4.037 3.327 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.026 6.655 4.340 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.780 5.794 4.418 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.137 5.499 6.021 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.892 8.979 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.360 7.309 6.948 1.00 0.00 H new ATOM 694 N TYR A 47 -5.556 4.673 5.167 1.00 0.00 N ATOM 695 CA TYR A 47 -4.717 3.802 6.041 1.00 0.00 C ATOM 696 C TYR A 47 -4.818 4.259 7.499 1.00 0.00 C ATOM 697 O TYR A 47 -4.861 3.458 8.410 1.00 0.00 O ATOM 698 CB TYR A 47 -3.291 3.982 5.518 1.00 0.00 C ATOM 699 CG TYR A 47 -2.415 2.863 6.027 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.286 2.644 7.403 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.736 2.044 5.120 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.477 1.606 7.873 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.927 1.003 5.588 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.797 0.783 6.966 1.00 0.00 C ATOM 705 OH TYR A 47 0.001 -0.244 7.429 1.00 0.00 O ATOM 0 H TYR A 47 -5.067 5.092 4.376 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.034 2.759 6.015 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.292 3.989 4.428 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.893 4.944 5.842 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.812 3.277 8.102 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.836 2.215 4.058 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.376 1.438 8.935 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.403 0.369 4.888 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.353 -0.574 8.281 1.00 0.00 H new ATOM 715 N ASP A 48 -4.850 5.540 7.731 1.00 0.00 N ATOM 716 CA ASP A 48 -4.939 6.036 9.133 1.00 0.00 C ATOM 717 C ASP A 48 -6.251 5.576 9.780 1.00 0.00 C ATOM 718 O ASP A 48 -6.323 5.362 10.973 1.00 0.00 O ATOM 719 CB ASP A 48 -4.905 7.560 9.019 1.00 0.00 C ATOM 720 CG ASP A 48 -3.502 8.066 9.358 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.636 7.239 9.592 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.317 9.272 9.378 1.00 0.00 O ATOM 0 H ASP A 48 -4.819 6.264 7.013 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.129 5.655 9.755 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.179 7.866 8.009 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.636 8.002 9.696 1.00 0.00 H new ATOM 727 N ALA A 49 -7.290 5.429 9.002 1.00 0.00 N ATOM 728 CA ALA A 49 -8.595 4.990 9.578 1.00 0.00 C ATOM 729 C ALA A 49 -8.907 3.546 9.171 1.00 0.00 C ATOM 730 O ALA A 49 -9.959 3.020 9.478 1.00 0.00 O ATOM 731 CB ALA A 49 -9.628 5.946 8.983 1.00 0.00 C ATOM 0 H ALA A 49 -7.292 5.593 7.995 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.590 5.014 10.668 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.619 5.690 9.358 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.385 6.969 9.270 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.618 5.862 7.896 1.00 0.00 H new ATOM 737 N ASP A 50 -8.006 2.900 8.484 1.00 0.00 N ATOM 738 CA ASP A 50 -8.260 1.491 8.063 1.00 0.00 C ATOM 739 C ASP A 50 -7.179 0.566 8.629 1.00 0.00 C ATOM 740 O ASP A 50 -7.470 -0.416 9.283 1.00 0.00 O ATOM 741 CB ASP A 50 -8.197 1.515 6.536 1.00 0.00 C ATOM 742 CG ASP A 50 -9.305 2.421 5.996 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.554 3.448 6.608 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.886 2.074 4.981 1.00 0.00 O ATOM 0 H ASP A 50 -7.106 3.285 8.196 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.218 1.119 8.426 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.223 1.877 6.207 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.312 0.506 6.140 1.00 0.00 H new ATOM 749 N GLN A 51 -5.934 0.875 8.380 1.00 0.00 N ATOM 750 CA GLN A 51 -4.822 0.021 8.899 1.00 0.00 C ATOM 751 C GLN A 51 -4.762 -1.296 8.125 1.00 0.00 C ATOM 752 O GLN A 51 -5.085 -2.348 8.640 1.00 0.00 O ATOM 753 CB GLN A 51 -5.155 -0.230 10.372 1.00 0.00 C ATOM 754 CG GLN A 51 -3.937 0.108 11.234 1.00 0.00 C ATOM 755 CD GLN A 51 -3.399 -1.172 11.877 1.00 0.00 C ATOM 756 OE1 GLN A 51 -3.489 -1.348 13.074 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.841 -2.080 11.124 1.00 0.00 N ATOM 0 H GLN A 51 -5.637 1.686 7.837 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.850 0.500 8.784 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -6.007 0.380 10.672 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.441 -1.272 10.519 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.164 0.574 10.624 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.212 0.828 12.005 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.765 -1.932 10.118 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.480 -2.938 11.542 1.00 0.00 H new ATOM 766 N LYS A 52 -4.349 -1.243 6.888 1.00 0.00 N ATOM 767 CA LYS A 52 -4.264 -2.488 6.072 1.00 0.00 C ATOM 768 C LYS A 52 -3.400 -2.243 4.831 1.00 0.00 C ATOM 769 O LYS A 52 -3.725 -1.430 3.988 1.00 0.00 O ATOM 770 CB LYS A 52 -5.707 -2.802 5.675 1.00 0.00 C ATOM 771 CG LYS A 52 -5.763 -4.169 4.989 1.00 0.00 C ATOM 772 CD LYS A 52 -6.146 -5.239 6.013 1.00 0.00 C ATOM 773 CE LYS A 52 -7.612 -5.634 5.819 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.364 -4.796 6.794 1.00 0.00 N ATOM 0 H LYS A 52 -4.066 -0.390 6.406 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.808 -3.313 6.618 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.347 -2.800 6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.087 -2.031 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.490 -4.151 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.796 -4.405 4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.505 -6.113 5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -5.991 -4.861 7.024 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.941 -5.444 4.797 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.764 -6.696 6.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.365 -5.079 6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -7.965 -4.928 7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.288 -3.795 6.523 1.00 0.00 H new ATOM 788 N PHE A 53 -2.301 -2.937 4.715 1.00 0.00 N ATOM 789 CA PHE A 53 -1.415 -2.739 3.532 1.00 0.00 C ATOM 790 C PHE A 53 -1.321 -4.025 2.711 1.00 0.00 C ATOM 791 O PHE A 53 -1.940 -5.025 3.016 1.00 0.00 O ATOM 792 CB PHE A 53 -0.046 -2.389 4.115 1.00 0.00 C ATOM 793 CG PHE A 53 0.529 -3.602 4.808 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.143 -3.909 6.118 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.447 -4.420 4.139 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.675 -5.034 6.760 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.979 -5.545 4.780 1.00 0.00 C ATOM 798 CZ PHE A 53 1.593 -5.851 6.091 1.00 0.00 C ATOM 0 H PHE A 53 -1.978 -3.632 5.388 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.793 -1.962 2.867 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.625 -2.057 3.323 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.139 -1.563 4.821 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.565 -3.278 6.634 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.745 -4.183 3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.377 -5.271 7.771 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.687 -6.177 4.264 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.004 -6.718 6.586 1.00 0.00 H new ATOM 808 N GLY A 54 -0.536 -3.996 1.675 1.00 0.00 N ATOM 809 CA GLY A 54 -0.360 -5.193 0.808 1.00 0.00 C ATOM 810 C GLY A 54 0.923 -4.999 0.009 1.00 0.00 C ATOM 811 O GLY A 54 1.668 -4.078 0.250 1.00 0.00 O ATOM 0 H GLY A 54 0.002 -3.179 1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.301 -6.098 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.213 -5.311 0.140 1.00 0.00 H new ATOM 815 N PHE A 55 1.194 -5.838 -0.942 1.00 0.00 N ATOM 816 CA PHE A 55 2.436 -5.648 -1.741 1.00 0.00 C ATOM 817 C PHE A 55 2.109 -4.842 -2.998 1.00 0.00 C ATOM 818 O PHE A 55 0.958 -4.652 -3.335 1.00 0.00 O ATOM 819 CB PHE A 55 2.909 -7.055 -2.105 1.00 0.00 C ATOM 820 CG PHE A 55 3.411 -7.754 -0.865 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.587 -7.318 -0.242 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.701 -8.840 -0.339 1.00 0.00 C ATOM 823 CE1 PHE A 55 5.052 -7.969 0.907 1.00 0.00 C ATOM 824 CE2 PHE A 55 3.166 -9.489 0.809 1.00 0.00 C ATOM 825 CZ PHE A 55 4.341 -9.054 1.433 1.00 0.00 C ATOM 0 H PHE A 55 0.620 -6.640 -1.202 1.00 0.00 H new ATOM 0 HA PHE A 55 3.207 -5.104 -1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.091 -7.622 -2.549 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.701 -7.002 -2.851 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.135 -6.480 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.794 -9.176 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.959 -7.634 1.388 1.00 0.00 H new ATOM 0 HE2 PHE A 55 2.618 -10.327 1.215 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.699 -9.555 2.320 1.00 0.00 H new ATOM 835 N CYS A 56 3.101 -4.354 -3.690 1.00 0.00 N ATOM 836 CA CYS A 56 2.806 -3.554 -4.912 1.00 0.00 C ATOM 837 C CYS A 56 3.455 -4.169 -6.160 1.00 0.00 C ATOM 838 O CYS A 56 4.221 -3.514 -6.836 1.00 0.00 O ATOM 839 CB CYS A 56 3.397 -2.176 -4.628 1.00 0.00 C ATOM 840 SG CYS A 56 2.259 -0.904 -5.226 1.00 0.00 S ATOM 0 H CYS A 56 4.089 -4.472 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 56 1.736 -3.517 -5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.568 -2.054 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.365 -2.074 -5.119 1.00 0.00 H new ATOM 845 N PRO A 57 3.114 -5.403 -6.445 1.00 0.00 N ATOM 846 CA PRO A 57 3.659 -6.081 -7.642 1.00 0.00 C ATOM 847 C PRO A 57 3.282 -5.298 -8.900 1.00 0.00 C ATOM 848 O PRO A 57 2.846 -4.166 -8.830 1.00 0.00 O ATOM 849 CB PRO A 57 2.955 -7.440 -7.610 1.00 0.00 C ATOM 850 CG PRO A 57 2.021 -7.485 -6.385 1.00 0.00 C ATOM 851 CD PRO A 57 2.180 -6.179 -5.595 1.00 0.00 C ATOM 0 HA PRO A 57 4.746 -6.164 -7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 57 2.384 -7.591 -8.526 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.689 -8.244 -7.555 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.986 -7.610 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.266 -8.340 -5.755 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.228 -5.665 -5.464 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.587 -6.354 -4.599 1.00 0.00 H new