USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 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 : no HD1:sc= -1.13 K(o=-1.1,f=-3) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0114 X(o=-0.011,f=-0.099) USER MOD Single : A 5 THR OG1 : rot -160:sc= -0.394 USER MOD Single : A 9 ASN : amide:sc= -5.5! C(o=-5.5!,f=-14!) USER MOD Single : A 10 SER OG : rot 40:sc= -2.74! USER MOD Single : A 11 ASN : amide:sc= -0.204 K(o=-0.2,f=-1.2) USER MOD Single : A 16 HIS : no HD1:sc= -8.07! C(o=-8.1!,f=-9.2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.34 K(o=-0.34,f=-2!) USER MOD Single : A 23 ASN : amide:sc= -0.442 K(o=-0.44,f=-2.9!) USER MOD Single : A 25 ASN : amide:sc= -1.98 K(o=-2,f=-6.3!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 61:sc= 0.717 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 162:sc= -0.22 (180deg=-0.571) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.932 USER MOD Single : A 44 THR OG1 : rot 140:sc= 0.11 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -1.1 K(o=-1.1,f=-3.7!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -0.745 -4.030 -9.381 1.00 0.00 N ATOM 39 CA VAL A 3 -0.137 -4.368 -8.062 1.00 0.00 C ATOM 40 C VAL A 3 -1.123 -5.190 -7.226 1.00 0.00 C ATOM 41 O VAL A 3 -1.752 -4.685 -6.314 1.00 0.00 O ATOM 42 CB VAL A 3 0.139 -3.021 -7.394 1.00 0.00 C ATOM 43 CG1 VAL A 3 -1.104 -2.135 -7.500 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.482 -3.246 -5.920 1.00 0.00 C ATOM 0 HA VAL A 3 0.770 -4.963 -8.164 1.00 0.00 H new ATOM 0 HB VAL A 3 0.976 -2.532 -7.892 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.908 -1.174 -7.024 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.349 -1.976 -8.550 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.942 -2.623 -7.002 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.679 -2.287 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.356 -3.734 -5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.367 -3.878 -5.845 1.00 0.00 H new ATOM 54 N GLN A 4 -1.260 -6.452 -7.531 1.00 0.00 N ATOM 55 CA GLN A 4 -2.203 -7.307 -6.756 1.00 0.00 C ATOM 56 C GLN A 4 -1.481 -7.961 -5.580 1.00 0.00 C ATOM 57 O GLN A 4 -0.382 -8.462 -5.718 1.00 0.00 O ATOM 58 CB GLN A 4 -2.686 -8.368 -7.745 1.00 0.00 C ATOM 59 CG GLN A 4 -1.525 -9.293 -8.113 1.00 0.00 C ATOM 60 CD GLN A 4 -1.605 -9.645 -9.600 1.00 0.00 C ATOM 61 OE1 GLN A 4 -1.583 -8.772 -10.445 1.00 0.00 O ATOM 62 NE2 GLN A 4 -1.699 -10.897 -9.958 1.00 0.00 N ATOM 0 H GLN A 4 -0.760 -6.927 -8.283 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.030 -6.732 -6.340 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.499 -8.946 -7.306 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.082 -7.891 -8.641 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.575 -8.806 -7.894 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.564 -10.201 -7.511 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.717 -11.630 -9.249 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.754 -11.142 -10.947 1.00 0.00 H new ATOM 71 N THR A 5 -2.084 -7.964 -4.424 1.00 0.00 N ATOM 72 CA THR A 5 -1.417 -8.595 -3.250 1.00 0.00 C ATOM 73 C THR A 5 -2.279 -9.713 -2.674 1.00 0.00 C ATOM 74 O THR A 5 -3.435 -9.868 -3.012 1.00 0.00 O ATOM 75 CB THR A 5 -1.220 -7.489 -2.207 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.254 -8.064 -0.908 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.321 -6.425 -2.316 1.00 0.00 C ATOM 0 H THR A 5 -3.003 -7.560 -4.241 1.00 0.00 H new ATOM 0 HA THR A 5 -0.465 -9.038 -3.541 1.00 0.00 H new ATOM 0 HB THR A 5 -0.258 -7.010 -2.387 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.447 -7.367 -0.247 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.156 -5.653 -1.564 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.296 -5.976 -3.309 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.293 -6.889 -2.152 1.00 0.00 H new ATOM 85 N ARG A 6 -1.711 -10.487 -1.798 1.00 0.00 N ATOM 86 CA ARG A 6 -2.470 -11.608 -1.174 1.00 0.00 C ATOM 87 C ARG A 6 -1.723 -12.116 0.057 1.00 0.00 C ATOM 88 O ARG A 6 -1.480 -13.296 0.210 1.00 0.00 O ATOM 89 CB ARG A 6 -2.542 -12.693 -2.249 1.00 0.00 C ATOM 90 CG ARG A 6 -1.125 -13.084 -2.673 1.00 0.00 C ATOM 91 CD ARG A 6 -0.697 -12.231 -3.869 1.00 0.00 C ATOM 92 NE ARG A 6 0.160 -13.128 -4.695 1.00 0.00 N ATOM 93 CZ ARG A 6 -0.377 -14.115 -5.357 1.00 0.00 C ATOM 94 NH1 ARG A 6 -1.495 -13.935 -6.006 1.00 0.00 N ATOM 95 NH2 ARG A 6 0.205 -15.283 -5.371 1.00 0.00 N ATOM 0 H ARG A 6 -0.746 -10.393 -1.483 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.464 -11.305 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.072 -13.565 -1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.104 -12.331 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.433 -12.940 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.091 -14.141 -2.936 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.561 -11.881 -4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.147 -11.347 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 6 1.167 -12.970 -4.743 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.949 -13.022 -5.996 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.914 -14.707 -6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.079 -15.423 -4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.214 -16.056 -5.888 1.00 0.00 H new ATOM 109 N GLY A 7 -1.356 -11.227 0.934 1.00 0.00 N ATOM 110 CA GLY A 7 -0.619 -11.640 2.157 1.00 0.00 C ATOM 111 C GLY A 7 -0.755 -10.552 3.226 1.00 0.00 C ATOM 112 O GLY A 7 -0.864 -10.835 4.402 1.00 0.00 O ATOM 0 H GLY A 7 -1.536 -10.226 0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.014 -12.584 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.433 -11.805 1.923 1.00 0.00 H new ATOM 116 N GLY A 8 -0.747 -9.309 2.825 1.00 0.00 N ATOM 117 CA GLY A 8 -0.875 -8.203 3.814 1.00 0.00 C ATOM 118 C GLY A 8 -2.176 -8.369 4.599 1.00 0.00 C ATOM 119 O GLY A 8 -2.350 -9.313 5.345 1.00 0.00 O ATOM 0 H GLY A 8 -0.657 -9.013 1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.024 -8.209 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.867 -7.241 3.302 1.00 0.00 H new ATOM 123 N ASN A 9 -3.091 -7.453 4.443 1.00 0.00 N ATOM 124 CA ASN A 9 -4.379 -7.554 5.187 1.00 0.00 C ATOM 125 C ASN A 9 -5.553 -7.661 4.209 1.00 0.00 C ATOM 126 O ASN A 9 -6.701 -7.672 4.605 1.00 0.00 O ATOM 127 CB ASN A 9 -4.477 -6.257 5.994 1.00 0.00 C ATOM 128 CG ASN A 9 -3.170 -6.012 6.755 1.00 0.00 C ATOM 129 OD1 ASN A 9 -2.187 -6.692 6.544 1.00 0.00 O ATOM 130 ND2 ASN A 9 -3.118 -5.053 7.637 1.00 0.00 N ATOM 0 H ASN A 9 -3.003 -6.640 3.834 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.414 -8.437 5.825 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.682 -5.419 5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.310 -6.317 6.695 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.253 -4.876 8.147 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.942 -4.480 7.816 1.00 0.00 H new ATOM 137 N SER A 10 -5.277 -7.733 2.934 1.00 0.00 N ATOM 138 CA SER A 10 -6.385 -7.831 1.939 1.00 0.00 C ATOM 139 C SER A 10 -6.723 -9.295 1.652 1.00 0.00 C ATOM 140 O SER A 10 -7.662 -9.597 0.941 1.00 0.00 O ATOM 141 CB SER A 10 -5.850 -7.145 0.682 1.00 0.00 C ATOM 142 OG SER A 10 -6.621 -5.984 0.412 1.00 0.00 O ATOM 0 H SER A 10 -4.336 -7.728 2.539 1.00 0.00 H new ATOM 0 HA SER A 10 -7.302 -7.365 2.300 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.803 -6.875 0.820 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.894 -7.829 -0.165 1.00 0.00 H new ATOM 0 HG SER A 10 -6.829 -5.526 1.253 1.00 0.00 H new ATOM 148 N ASN A 11 -5.972 -10.205 2.203 1.00 0.00 N ATOM 149 CA ASN A 11 -6.255 -11.650 1.966 1.00 0.00 C ATOM 150 C ASN A 11 -6.571 -11.899 0.487 1.00 0.00 C ATOM 151 O ASN A 11 -7.421 -12.699 0.152 1.00 0.00 O ATOM 152 CB ASN A 11 -7.478 -11.958 2.831 1.00 0.00 C ATOM 153 CG ASN A 11 -7.095 -12.960 3.923 1.00 0.00 C ATOM 154 OD1 ASN A 11 -6.268 -13.824 3.710 1.00 0.00 O ATOM 155 ND2 ASN A 11 -7.669 -12.879 5.093 1.00 0.00 N ATOM 0 H ASN A 11 -5.174 -10.013 2.808 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.403 -12.282 2.217 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.858 -11.041 3.282 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.279 -12.365 2.214 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.423 -13.541 5.829 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.363 -12.153 5.271 1.00 0.00 H new ATOM 162 N GLY A 12 -5.893 -11.222 -0.400 1.00 0.00 N ATOM 163 CA GLY A 12 -6.158 -11.427 -1.852 1.00 0.00 C ATOM 164 C GLY A 12 -6.984 -10.256 -2.392 1.00 0.00 C ATOM 165 O GLY A 12 -8.144 -10.402 -2.722 1.00 0.00 O ATOM 0 H GLY A 12 -5.169 -10.538 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.217 -11.504 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.693 -12.364 -2.006 1.00 0.00 H new ATOM 169 N ALA A 13 -6.394 -9.095 -2.488 1.00 0.00 N ATOM 170 CA ALA A 13 -7.150 -7.919 -3.008 1.00 0.00 C ATOM 171 C ALA A 13 -6.190 -6.901 -3.634 1.00 0.00 C ATOM 172 O ALA A 13 -5.255 -6.446 -3.005 1.00 0.00 O ATOM 173 CB ALA A 13 -7.842 -7.319 -1.785 1.00 0.00 C ATOM 0 H ALA A 13 -5.425 -8.910 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.862 -8.200 -3.784 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.421 -6.446 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.507 -8.061 -1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.092 -7.022 -1.052 1.00 0.00 H new ATOM 179 N LEU A 14 -6.421 -6.538 -4.867 1.00 0.00 N ATOM 180 CA LEU A 14 -5.528 -5.546 -5.534 1.00 0.00 C ATOM 181 C LEU A 14 -5.237 -4.388 -4.570 1.00 0.00 C ATOM 182 O LEU A 14 -5.885 -4.247 -3.551 1.00 0.00 O ATOM 183 CB LEU A 14 -6.349 -5.038 -6.732 1.00 0.00 C ATOM 184 CG LEU A 14 -5.547 -4.975 -8.058 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.047 -5.214 -7.872 1.00 0.00 C ATOM 186 CD2 LEU A 14 -6.089 -6.039 -9.011 1.00 0.00 C ATOM 0 H LEU A 14 -7.189 -6.885 -5.441 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.571 -5.972 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.212 -5.689 -6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.733 -4.044 -6.502 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.669 -3.968 -8.456 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.547 -5.156 -8.839 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.638 -4.455 -7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.887 -6.201 -7.439 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.533 -6.005 -9.948 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.977 -7.024 -8.558 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.144 -5.848 -9.208 1.00 0.00 H new ATOM 198 N CYS A 15 -4.294 -3.542 -4.889 1.00 0.00 N ATOM 199 CA CYS A 15 -4.004 -2.387 -3.994 1.00 0.00 C ATOM 200 C CYS A 15 -4.745 -1.160 -4.536 1.00 0.00 C ATOM 201 O CYS A 15 -5.331 -1.215 -5.598 1.00 0.00 O ATOM 202 CB CYS A 15 -2.489 -2.190 -4.067 1.00 0.00 C ATOM 203 SG CYS A 15 -1.800 -2.225 -2.392 1.00 0.00 S ATOM 0 H CYS A 15 -3.715 -3.601 -5.727 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.325 -2.545 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.038 -2.974 -4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.257 -1.240 -4.548 1.00 0.00 H new ATOM 208 N HIS A 16 -4.739 -0.054 -3.839 1.00 0.00 N ATOM 209 CA HIS A 16 -5.469 1.131 -4.382 1.00 0.00 C ATOM 210 C HIS A 16 -4.698 2.429 -4.141 1.00 0.00 C ATOM 211 O HIS A 16 -3.860 2.531 -3.267 1.00 0.00 O ATOM 212 CB HIS A 16 -6.825 1.145 -3.667 1.00 0.00 C ATOM 213 CG HIS A 16 -7.329 2.557 -3.490 1.00 0.00 C ATOM 214 ND1 HIS A 16 -6.732 3.453 -2.617 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.369 3.238 -4.072 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.413 4.613 -2.700 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.420 4.534 -3.573 1.00 0.00 N ATOM 0 H HIS A 16 -4.274 0.080 -2.941 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.588 1.060 -5.463 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.549 0.566 -4.241 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.732 0.664 -2.693 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.046 2.828 -4.807 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.173 5.498 -2.130 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.084 5.267 -3.821 1.00 0.00 H new ATOM 225 N PHE A 17 -5.006 3.417 -4.927 1.00 0.00 N ATOM 226 CA PHE A 17 -4.334 4.744 -4.794 1.00 0.00 C ATOM 227 C PHE A 17 -5.293 5.859 -5.236 1.00 0.00 C ATOM 228 O PHE A 17 -6.171 5.627 -6.042 1.00 0.00 O ATOM 229 CB PHE A 17 -3.127 4.682 -5.732 1.00 0.00 C ATOM 230 CG PHE A 17 -2.435 3.346 -5.591 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.847 2.260 -6.373 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.383 3.193 -4.681 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.207 1.023 -6.245 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.743 1.954 -4.552 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.155 0.869 -5.334 1.00 0.00 C ATOM 0 H PHE A 17 -5.705 3.365 -5.668 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.038 4.955 -3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.449 4.828 -6.763 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.432 5.488 -5.498 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.659 2.378 -7.075 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.065 4.031 -4.078 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.524 0.186 -6.849 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.068 1.836 -3.849 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.662 -0.087 -5.235 1.00 0.00 H new ATOM 245 N PRO A 18 -5.079 7.044 -4.721 1.00 0.00 N ATOM 246 CA PRO A 18 -3.998 7.298 -3.737 1.00 0.00 C ATOM 247 C PRO A 18 -4.410 6.750 -2.370 1.00 0.00 C ATOM 248 O PRO A 18 -5.561 6.826 -1.989 1.00 0.00 O ATOM 249 CB PRO A 18 -3.945 8.829 -3.698 1.00 0.00 C ATOM 250 CG PRO A 18 -5.025 9.379 -4.652 1.00 0.00 C ATOM 251 CD PRO A 18 -5.898 8.208 -5.119 1.00 0.00 C ATOM 0 HA PRO A 18 -3.045 6.834 -3.990 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.117 9.189 -2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.958 9.182 -3.998 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.634 10.128 -4.145 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.561 9.871 -5.507 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.874 8.206 -4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.077 8.234 -6.194 1.00 0.00 H new ATOM 259 N PHE A 19 -3.494 6.206 -1.622 1.00 0.00 N ATOM 260 CA PHE A 19 -3.876 5.672 -0.285 1.00 0.00 C ATOM 261 C PHE A 19 -3.188 6.463 0.830 1.00 0.00 C ATOM 262 O PHE A 19 -1.979 6.459 0.963 1.00 0.00 O ATOM 263 CB PHE A 19 -3.449 4.199 -0.296 1.00 0.00 C ATOM 264 CG PHE A 19 -2.006 4.036 0.133 1.00 0.00 C ATOM 265 CD1 PHE A 19 -0.968 4.466 -0.700 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.709 3.423 1.355 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.365 4.280 -0.315 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.377 3.243 1.745 1.00 0.00 C ATOM 269 CZ PHE A 19 0.660 3.669 0.909 1.00 0.00 C ATOM 0 H PHE A 19 -2.510 6.108 -1.872 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.945 5.764 -0.094 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.095 3.627 0.370 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.581 3.788 -1.297 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.195 4.943 -1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.509 3.088 1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.165 4.608 -0.962 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.150 2.775 2.692 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.688 3.527 1.208 1.00 0.00 H new ATOM 279 N LEU A 20 -3.960 7.142 1.635 1.00 0.00 N ATOM 280 CA LEU A 20 -3.371 7.933 2.750 1.00 0.00 C ATOM 281 C LEU A 20 -2.606 7.001 3.681 1.00 0.00 C ATOM 282 O LEU A 20 -3.152 6.052 4.195 1.00 0.00 O ATOM 283 CB LEU A 20 -4.569 8.537 3.483 1.00 0.00 C ATOM 284 CG LEU A 20 -4.092 9.618 4.455 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.127 10.566 3.742 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.299 10.404 4.967 1.00 0.00 C ATOM 0 H LEU A 20 -4.977 7.182 1.567 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.678 8.698 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.269 8.964 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.105 7.758 4.026 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.577 9.150 5.294 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.790 11.334 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.267 10.004 3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.635 11.037 2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.963 11.175 5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.813 10.870 4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.983 9.728 5.480 1.00 0.00 H new ATOM 298 N TYR A 21 -1.351 7.255 3.904 1.00 0.00 N ATOM 299 CA TYR A 21 -0.569 6.365 4.805 1.00 0.00 C ATOM 300 C TYR A 21 0.131 7.195 5.886 1.00 0.00 C ATOM 301 O TYR A 21 0.969 8.026 5.596 1.00 0.00 O ATOM 302 CB TYR A 21 0.453 5.687 3.893 1.00 0.00 C ATOM 303 CG TYR A 21 1.549 5.084 4.744 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.229 4.499 5.974 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.881 5.122 4.313 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.238 3.951 6.774 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.890 4.573 5.112 1.00 0.00 C ATOM 308 CZ TYR A 21 3.570 3.988 6.343 1.00 0.00 C ATOM 309 OH TYR A 21 4.565 3.448 7.131 1.00 0.00 O ATOM 0 H TYR A 21 -0.832 8.037 3.504 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.195 5.639 5.323 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.030 4.913 3.297 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.874 6.411 3.195 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.202 4.470 6.307 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.129 5.575 3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.990 3.500 7.723 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.917 4.601 4.779 1.00 0.00 H new ATOM 0 HH TYR A 21 5.431 3.556 6.684 1.00 0.00 H new ATOM 319 N ASN A 22 -0.211 6.987 7.128 1.00 0.00 N ATOM 320 CA ASN A 22 0.437 7.773 8.214 1.00 0.00 C ATOM 321 C ASN A 22 0.254 9.261 7.933 1.00 0.00 C ATOM 322 O ASN A 22 1.144 10.062 8.136 1.00 0.00 O ATOM 323 CB ASN A 22 1.915 7.390 8.157 1.00 0.00 C ATOM 324 CG ASN A 22 2.186 6.253 9.145 1.00 0.00 C ATOM 325 OD1 ASN A 22 1.266 5.634 9.643 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.418 5.950 9.451 1.00 0.00 N ATOM 0 H ASN A 22 -0.908 6.309 7.436 1.00 0.00 H new ATOM 0 HA ASN A 22 0.011 7.569 9.196 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.183 7.080 7.147 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.535 8.253 8.400 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.609 5.194 10.108 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.190 6.470 9.033 1.00 0.00 H new ATOM 333 N ASN A 23 -0.901 9.629 7.454 1.00 0.00 N ATOM 334 CA ASN A 23 -1.159 11.058 7.138 1.00 0.00 C ATOM 335 C ASN A 23 -0.309 11.484 5.940 1.00 0.00 C ATOM 336 O ASN A 23 0.173 12.597 5.869 1.00 0.00 O ATOM 337 CB ASN A 23 -0.759 11.833 8.395 1.00 0.00 C ATOM 338 CG ASN A 23 -1.971 12.610 8.914 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.924 12.824 8.191 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.975 13.044 10.144 1.00 0.00 N ATOM 0 H ASN A 23 -1.680 8.997 7.268 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.200 11.243 6.874 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.397 11.146 9.160 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.058 12.518 8.170 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.778 13.563 10.499 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.175 12.864 10.751 1.00 0.00 H new ATOM 347 N HIS A 24 -0.127 10.603 4.994 1.00 0.00 N ATOM 348 CA HIS A 24 0.685 10.948 3.793 1.00 0.00 C ATOM 349 C HIS A 24 0.033 10.354 2.544 1.00 0.00 C ATOM 350 O HIS A 24 0.277 9.221 2.180 1.00 0.00 O ATOM 351 CB HIS A 24 2.056 10.318 4.038 1.00 0.00 C ATOM 352 CG HIS A 24 3.127 11.225 3.497 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.367 11.357 2.138 1.00 0.00 N ATOM 354 CD2 HIS A 24 4.028 12.054 4.118 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.375 12.236 1.987 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.816 12.690 3.164 1.00 0.00 N ATOM 0 H HIS A 24 -0.507 9.656 5.002 1.00 0.00 H new ATOM 0 HA HIS A 24 0.763 12.024 3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.208 10.154 5.105 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.112 9.343 3.555 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.112 12.192 5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.778 12.538 1.032 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.568 13.359 3.328 1.00 0.00 H new ATOM 364 N ASN A 25 -0.807 11.110 1.895 1.00 0.00 N ATOM 365 CA ASN A 25 -1.491 10.592 0.678 1.00 0.00 C ATOM 366 C ASN A 25 -0.472 10.147 -0.372 1.00 0.00 C ATOM 367 O ASN A 25 0.202 10.954 -0.981 1.00 0.00 O ATOM 368 CB ASN A 25 -2.309 11.774 0.155 1.00 0.00 C ATOM 369 CG ASN A 25 -3.794 11.546 0.444 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.205 10.465 0.820 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.600 12.557 0.256 1.00 0.00 N ATOM 0 H ASN A 25 -1.050 12.066 2.155 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.110 9.723 0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.975 12.697 0.629 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.152 11.891 -0.917 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.600 12.450 0.425 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.229 13.453 -0.060 1.00 0.00 H new ATOM 377 N TYR A 26 -0.368 8.867 -0.601 1.00 0.00 N ATOM 378 CA TYR A 26 0.591 8.368 -1.625 1.00 0.00 C ATOM 379 C TYR A 26 -0.183 7.857 -2.841 1.00 0.00 C ATOM 380 O TYR A 26 -1.376 7.641 -2.777 1.00 0.00 O ATOM 381 CB TYR A 26 1.347 7.225 -0.946 1.00 0.00 C ATOM 382 CG TYR A 26 2.536 7.782 -0.202 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.615 8.324 -0.911 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.560 7.757 1.197 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.718 8.841 -0.221 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.664 8.274 1.888 1.00 0.00 C ATOM 387 CZ TYR A 26 4.742 8.816 1.179 1.00 0.00 C ATOM 388 OH TYR A 26 5.829 9.326 1.859 1.00 0.00 O ATOM 0 H TYR A 26 -0.906 8.145 -0.123 1.00 0.00 H new ATOM 0 HA TYR A 26 1.272 9.144 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.688 6.697 -0.257 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.677 6.500 -1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.596 8.343 -1.991 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.728 7.339 1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.550 9.259 -0.768 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.683 8.254 2.968 1.00 0.00 H new ATOM 0 HH TYR A 26 5.685 9.232 2.824 1.00 0.00 H new ATOM 398 N THR A 27 0.477 7.662 -3.946 1.00 0.00 N ATOM 399 CA THR A 27 -0.242 7.163 -5.153 1.00 0.00 C ATOM 400 C THR A 27 0.459 5.925 -5.709 1.00 0.00 C ATOM 401 O THR A 27 -0.001 5.305 -6.648 1.00 0.00 O ATOM 402 CB THR A 27 -0.179 8.312 -6.160 1.00 0.00 C ATOM 403 OG1 THR A 27 1.139 8.410 -6.681 1.00 0.00 O ATOM 404 CG2 THR A 27 -0.558 9.625 -5.473 1.00 0.00 C ATOM 0 H THR A 27 1.477 7.825 -4.068 1.00 0.00 H new ATOM 0 HA THR A 27 -1.269 6.875 -4.930 1.00 0.00 H new ATOM 0 HB THR A 27 -0.879 8.119 -6.973 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.181 9.145 -7.328 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.511 10.440 -6.195 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.570 9.549 -5.076 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.137 9.823 -4.657 1.00 0.00 H new ATOM 412 N ASP A 28 1.567 5.557 -5.134 1.00 0.00 N ATOM 413 CA ASP A 28 2.300 4.356 -5.623 1.00 0.00 C ATOM 414 C ASP A 28 2.775 3.519 -4.436 1.00 0.00 C ATOM 415 O ASP A 28 2.418 3.773 -3.303 1.00 0.00 O ATOM 416 CB ASP A 28 3.491 4.909 -6.406 1.00 0.00 C ATOM 417 CG ASP A 28 3.047 5.267 -7.827 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.296 4.497 -8.402 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.465 6.304 -8.313 1.00 0.00 O ATOM 0 H ASP A 28 1.999 6.036 -4.344 1.00 0.00 H new ATOM 0 HA ASP A 28 1.677 3.709 -6.241 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.891 5.791 -5.906 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.292 4.171 -6.439 1.00 0.00 H new ATOM 424 N CYS A 29 3.577 2.523 -4.683 1.00 0.00 N ATOM 425 CA CYS A 29 4.071 1.670 -3.564 1.00 0.00 C ATOM 426 C CYS A 29 5.222 2.375 -2.844 1.00 0.00 C ATOM 427 O CYS A 29 6.058 3.003 -3.462 1.00 0.00 O ATOM 428 CB CYS A 29 4.567 0.373 -4.215 1.00 0.00 C ATOM 429 SG CYS A 29 3.433 -0.135 -5.536 1.00 0.00 S ATOM 0 H CYS A 29 3.913 2.261 -5.610 1.00 0.00 H new ATOM 0 HA CYS A 29 3.292 1.474 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.568 0.520 -4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.640 -0.415 -3.465 1.00 0.00 H new ATOM 434 N THR A 30 5.277 2.273 -1.545 1.00 0.00 N ATOM 435 CA THR A 30 6.381 2.936 -0.796 1.00 0.00 C ATOM 436 C THR A 30 7.108 1.919 0.086 1.00 0.00 C ATOM 437 O THR A 30 6.509 1.023 0.646 1.00 0.00 O ATOM 438 CB THR A 30 5.695 3.999 0.062 1.00 0.00 C ATOM 439 OG1 THR A 30 6.669 4.671 0.850 1.00 0.00 O ATOM 440 CG2 THR A 30 4.664 3.331 0.975 1.00 0.00 C ATOM 0 H THR A 30 4.607 1.761 -0.971 1.00 0.00 H new ATOM 0 HA THR A 30 7.129 3.369 -1.460 1.00 0.00 H new ATOM 0 HB THR A 30 5.192 4.720 -0.583 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.231 5.354 1.399 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.175 4.089 1.587 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.918 2.818 0.368 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.164 2.610 1.622 1.00 0.00 H new ATOM 448 N SER A 31 8.402 2.051 0.208 1.00 0.00 N ATOM 449 CA SER A 31 9.176 1.094 1.048 1.00 0.00 C ATOM 450 C SER A 31 9.576 1.754 2.370 1.00 0.00 C ATOM 451 O SER A 31 10.617 1.467 2.926 1.00 0.00 O ATOM 452 CB SER A 31 10.417 0.759 0.220 1.00 0.00 C ATOM 453 OG SER A 31 11.474 1.637 0.573 1.00 0.00 O ATOM 0 H SER A 31 8.956 2.782 -0.239 1.00 0.00 H new ATOM 0 HA SER A 31 8.599 0.204 1.300 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.715 -0.275 0.395 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.194 0.851 -0.843 1.00 0.00 H new ATOM 0 HG SER A 31 11.692 1.521 1.521 1.00 0.00 H new ATOM 459 N GLU A 32 8.758 2.636 2.877 1.00 0.00 N ATOM 460 CA GLU A 32 9.095 3.310 4.164 1.00 0.00 C ATOM 461 C GLU A 32 9.037 2.305 5.317 1.00 0.00 C ATOM 462 O GLU A 32 9.385 2.610 6.440 1.00 0.00 O ATOM 463 CB GLU A 32 8.029 4.392 4.336 1.00 0.00 C ATOM 464 CG GLU A 32 8.305 5.181 5.618 1.00 0.00 C ATOM 465 CD GLU A 32 7.621 6.548 5.534 1.00 0.00 C ATOM 466 OE1 GLU A 32 7.672 7.149 4.473 1.00 0.00 O ATOM 467 OE2 GLU A 32 7.057 6.969 6.530 1.00 0.00 O ATOM 0 H GLU A 32 7.873 2.919 2.457 1.00 0.00 H new ATOM 0 HA GLU A 32 10.101 3.729 4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.033 5.062 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.039 3.938 4.382 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.936 4.630 6.483 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.379 5.308 5.756 1.00 0.00 H new ATOM 474 N GLY A 33 8.605 1.107 5.044 1.00 0.00 N ATOM 475 CA GLY A 33 8.528 0.074 6.114 1.00 0.00 C ATOM 476 C GLY A 33 9.269 -1.183 5.653 1.00 0.00 C ATOM 477 O GLY A 33 9.177 -2.231 6.261 1.00 0.00 O ATOM 0 H GLY A 33 8.300 0.797 4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.970 0.454 7.035 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.487 -0.163 6.333 1.00 0.00 H new ATOM 555 N MET A 38 12.031 -4.297 -1.602 1.00 0.00 N ATOM 556 CA MET A 38 10.656 -4.372 -2.174 1.00 0.00 C ATOM 557 C MET A 38 9.806 -3.207 -1.668 1.00 0.00 C ATOM 558 O MET A 38 10.229 -2.433 -0.831 1.00 0.00 O ATOM 559 CB MET A 38 10.091 -5.704 -1.676 1.00 0.00 C ATOM 560 CG MET A 38 9.939 -6.664 -2.859 1.00 0.00 C ATOM 561 SD MET A 38 9.926 -8.370 -2.254 1.00 0.00 S ATOM 562 CE MET A 38 8.387 -8.883 -3.057 1.00 0.00 C ATOM 0 HA MET A 38 10.659 -4.311 -3.262 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.754 -6.135 -0.926 1.00 0.00 H new ATOM 0 HB3 MET A 38 9.126 -5.546 -1.195 1.00 0.00 H new ATOM 0 HG2 MET A 38 9.016 -6.451 -3.398 1.00 0.00 H new ATOM 0 HG3 MET A 38 10.759 -6.523 -3.563 1.00 0.00 H new ATOM 0 HE1 MET A 38 8.180 -9.925 -2.815 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.566 -8.259 -2.703 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.486 -8.774 -4.137 1.00 0.00 H new ATOM 572 N LYS A 39 8.608 -3.075 -2.168 1.00 0.00 N ATOM 573 CA LYS A 39 7.731 -1.959 -1.715 1.00 0.00 C ATOM 574 C LYS A 39 6.302 -2.464 -1.492 1.00 0.00 C ATOM 575 O LYS A 39 5.856 -3.399 -2.125 1.00 0.00 O ATOM 576 CB LYS A 39 7.772 -0.933 -2.847 1.00 0.00 C ATOM 577 CG LYS A 39 7.671 0.467 -2.254 1.00 0.00 C ATOM 578 CD LYS A 39 8.175 1.494 -3.269 1.00 0.00 C ATOM 579 CE LYS A 39 9.672 1.286 -3.503 1.00 0.00 C ATOM 580 NZ LYS A 39 10.323 2.459 -2.856 1.00 0.00 N ATOM 0 H LYS A 39 8.199 -3.691 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 39 8.065 -1.531 -0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.697 -1.035 -3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.951 -1.107 -3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.637 0.685 -1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.259 0.528 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.631 1.390 -4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.990 2.504 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.015 0.350 -3.063 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.904 1.242 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.330 2.254 -2.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.231 3.291 -3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.863 2.652 -1.944 1.00 0.00 H new ATOM 594 N TRP A 40 5.582 -1.847 -0.594 1.00 0.00 N ATOM 595 CA TRP A 40 4.181 -2.285 -0.325 1.00 0.00 C ATOM 596 C TRP A 40 3.210 -1.149 -0.637 1.00 0.00 C ATOM 597 O TRP A 40 3.605 -0.059 -0.993 1.00 0.00 O ATOM 598 CB TRP A 40 4.138 -2.603 1.171 1.00 0.00 C ATOM 599 CG TRP A 40 4.408 -1.356 1.948 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.638 -0.852 2.195 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.457 -0.445 2.577 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.507 0.309 2.928 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.185 0.603 3.189 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.049 -0.420 2.677 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.546 1.635 3.871 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.406 0.620 3.366 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.152 1.646 3.961 1.00 0.00 C ATOM 0 H TRP A 40 5.904 -1.057 -0.034 1.00 0.00 H new ATOM 0 HA TRP A 40 3.898 -3.141 -0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.163 -3.009 1.440 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.879 -3.365 1.414 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.572 -1.288 1.871 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.292 0.881 3.239 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.464 -1.205 2.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.125 2.423 4.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.328 0.630 3.438 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.650 2.444 4.488 1.00 0.00 H new ATOM 618 N CYS A 41 1.942 -1.395 -0.492 1.00 0.00 N ATOM 619 CA CYS A 41 0.941 -0.322 -0.766 1.00 0.00 C ATOM 620 C CYS A 41 -0.323 -0.555 0.066 1.00 0.00 C ATOM 621 O CYS A 41 -0.664 -1.673 0.394 1.00 0.00 O ATOM 622 CB CYS A 41 0.630 -0.428 -2.261 1.00 0.00 C ATOM 623 SG CYS A 41 0.198 -2.138 -2.671 1.00 0.00 S ATOM 0 H CYS A 41 1.551 -2.290 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 41 1.318 0.667 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.193 0.238 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.493 -0.110 -2.846 1.00 0.00 H new ATOM 628 N GLY A 42 -1.015 0.494 0.415 1.00 0.00 N ATOM 629 CA GLY A 42 -2.248 0.332 1.235 1.00 0.00 C ATOM 630 C GLY A 42 -3.363 -0.280 0.389 1.00 0.00 C ATOM 631 O GLY A 42 -3.456 -0.051 -0.802 1.00 0.00 O ATOM 0 H GLY A 42 -0.780 1.455 0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.041 -0.305 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.565 1.299 1.624 1.00 0.00 H new ATOM 635 N THR A 43 -4.215 -1.052 1.002 1.00 0.00 N ATOM 636 CA THR A 43 -5.337 -1.679 0.244 1.00 0.00 C ATOM 637 C THR A 43 -6.624 -0.880 0.460 1.00 0.00 C ATOM 638 O THR A 43 -7.572 -0.996 -0.290 1.00 0.00 O ATOM 639 CB THR A 43 -5.472 -3.087 0.826 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.674 -3.000 2.230 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.199 -3.885 0.539 1.00 0.00 C ATOM 0 H THR A 43 -4.184 -1.277 1.996 1.00 0.00 H new ATOM 0 HA THR A 43 -5.152 -1.702 -0.830 1.00 0.00 H new ATOM 0 HB THR A 43 -6.323 -3.590 0.367 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.762 -3.901 2.604 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.297 -4.888 0.954 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.046 -3.952 -0.538 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.345 -3.385 0.996 1.00 0.00 H new ATOM 649 N THR A 44 -6.664 -0.072 1.485 1.00 0.00 N ATOM 650 CA THR A 44 -7.886 0.734 1.755 1.00 0.00 C ATOM 651 C THR A 44 -7.715 2.157 1.215 1.00 0.00 C ATOM 652 O THR A 44 -6.753 2.464 0.541 1.00 0.00 O ATOM 653 CB THR A 44 -8.011 0.749 3.279 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.721 0.637 3.865 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.883 -0.422 3.734 1.00 0.00 C ATOM 0 H THR A 44 -5.901 0.064 2.148 1.00 0.00 H new ATOM 0 HA THR A 44 -8.772 0.320 1.273 1.00 0.00 H new ATOM 0 HB THR A 44 -8.471 1.686 3.594 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.662 1.231 4.642 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.971 -0.410 4.820 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.874 -0.332 3.289 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.427 -1.360 3.418 1.00 0.00 H new ATOM 663 N GLN A 45 -8.642 3.028 1.508 1.00 0.00 N ATOM 664 CA GLN A 45 -8.531 4.432 1.013 1.00 0.00 C ATOM 665 C GLN A 45 -8.172 5.374 2.168 1.00 0.00 C ATOM 666 O GLN A 45 -8.077 6.573 1.998 1.00 0.00 O ATOM 667 CB GLN A 45 -9.916 4.765 0.458 1.00 0.00 C ATOM 668 CG GLN A 45 -9.847 4.865 -1.068 1.00 0.00 C ATOM 669 CD GLN A 45 -11.238 5.186 -1.622 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.853 4.362 -2.268 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.762 6.359 -1.393 1.00 0.00 N ATOM 0 H GLN A 45 -9.471 2.829 2.068 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.752 4.545 0.259 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.631 3.996 0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.271 5.706 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.139 5.641 -1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.484 3.927 -1.489 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.245 7.051 -0.850 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.688 6.584 -1.757 1.00 0.00 H new ATOM 680 N ASN A 46 -7.972 4.836 3.341 1.00 0.00 N ATOM 681 CA ASN A 46 -7.618 5.689 4.512 1.00 0.00 C ATOM 682 C ASN A 46 -6.831 4.860 5.528 1.00 0.00 C ATOM 683 O ASN A 46 -7.369 4.377 6.503 1.00 0.00 O ATOM 684 CB ASN A 46 -8.960 6.130 5.099 1.00 0.00 C ATOM 685 CG ASN A 46 -8.735 7.296 6.064 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.638 7.499 6.545 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.736 8.076 6.367 1.00 0.00 N ATOM 0 H ASN A 46 -8.039 3.838 3.539 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.997 6.543 4.240 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.638 6.431 4.300 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.432 5.298 5.621 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.598 8.857 7.008 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.657 7.905 5.963 1.00 0.00 H new ATOM 694 N TYR A 47 -5.561 4.680 5.296 1.00 0.00 N ATOM 695 CA TYR A 47 -4.729 3.869 6.230 1.00 0.00 C ATOM 696 C TYR A 47 -4.842 4.388 7.667 1.00 0.00 C ATOM 697 O TYR A 47 -4.891 3.625 8.610 1.00 0.00 O ATOM 698 CB TYR A 47 -3.302 4.041 5.715 1.00 0.00 C ATOM 699 CG TYR A 47 -2.437 2.931 6.248 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.315 2.743 7.627 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.768 2.086 5.360 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.518 1.707 8.122 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.973 1.045 5.851 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.846 0.855 7.234 1.00 0.00 C ATOM 705 OH TYR A 47 -0.062 -0.171 7.723 1.00 0.00 O ATOM 0 H TYR A 47 -5.060 5.062 4.494 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.046 2.826 6.257 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.294 4.031 4.625 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.906 5.007 6.028 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.836 3.398 8.310 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.864 2.236 4.295 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.420 1.563 9.188 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.458 0.389 5.165 1.00 0.00 H new ATOM 0 HH TYR A 47 0.331 -0.667 6.975 1.00 0.00 H new ATOM 715 N ASP A 48 -4.867 5.674 7.850 1.00 0.00 N ATOM 716 CA ASP A 48 -4.959 6.217 9.235 1.00 0.00 C ATOM 717 C ASP A 48 -6.268 5.778 9.902 1.00 0.00 C ATOM 718 O ASP A 48 -6.355 5.679 11.110 1.00 0.00 O ATOM 719 CB ASP A 48 -4.928 7.736 9.068 1.00 0.00 C ATOM 720 CG ASP A 48 -3.674 8.298 9.742 1.00 0.00 C ATOM 721 OD1 ASP A 48 -3.377 7.871 10.845 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.034 9.146 9.142 1.00 0.00 O ATOM 0 H ASP A 48 -4.828 6.372 7.107 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.149 5.857 9.869 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.933 7.996 8.010 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.821 8.179 9.509 1.00 0.00 H new ATOM 727 N ALA A 49 -7.288 5.526 9.129 1.00 0.00 N ATOM 728 CA ALA A 49 -8.590 5.107 9.728 1.00 0.00 C ATOM 729 C ALA A 49 -8.904 3.642 9.395 1.00 0.00 C ATOM 730 O ALA A 49 -9.926 3.117 9.789 1.00 0.00 O ATOM 731 CB ALA A 49 -9.628 6.032 9.093 1.00 0.00 C ATOM 0 H ALA A 49 -7.278 5.591 8.111 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.578 5.179 10.816 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.617 5.789 9.481 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.388 7.068 9.333 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.620 5.899 8.011 1.00 0.00 H new ATOM 737 N ASP A 50 -8.040 2.976 8.676 1.00 0.00 N ATOM 738 CA ASP A 50 -8.306 1.547 8.332 1.00 0.00 C ATOM 739 C ASP A 50 -7.151 0.662 8.804 1.00 0.00 C ATOM 740 O ASP A 50 -7.355 -0.366 9.420 1.00 0.00 O ATOM 741 CB ASP A 50 -8.411 1.511 6.807 1.00 0.00 C ATOM 742 CG ASP A 50 -9.885 1.514 6.395 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.678 0.916 7.103 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.194 2.112 5.378 1.00 0.00 O ATOM 0 H ASP A 50 -7.166 3.356 8.313 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.211 1.176 8.812 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.901 2.373 6.377 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.916 0.621 6.419 1.00 0.00 H new ATOM 749 N GLN A 51 -5.939 1.051 8.515 1.00 0.00 N ATOM 750 CA GLN A 51 -4.763 0.235 8.940 1.00 0.00 C ATOM 751 C GLN A 51 -4.719 -1.069 8.140 1.00 0.00 C ATOM 752 O GLN A 51 -4.878 -2.147 8.678 1.00 0.00 O ATOM 753 CB GLN A 51 -4.978 -0.047 10.429 1.00 0.00 C ATOM 754 CG GLN A 51 -3.846 0.590 11.237 1.00 0.00 C ATOM 755 CD GLN A 51 -4.019 0.243 12.717 1.00 0.00 C ATOM 756 OE1 GLN A 51 -5.094 -0.129 13.143 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.999 0.350 13.525 1.00 0.00 N ATOM 0 H GLN A 51 -5.711 1.902 8.001 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.818 0.750 8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.939 0.354 10.751 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.005 -1.122 10.606 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.882 0.230 10.878 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.853 1.672 11.103 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.096 0.662 13.168 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.105 0.121 14.513 1.00 0.00 H new ATOM 766 N LYS A 52 -4.504 -0.974 6.857 1.00 0.00 N ATOM 767 CA LYS A 52 -4.450 -2.201 6.012 1.00 0.00 C ATOM 768 C LYS A 52 -3.457 -2.005 4.865 1.00 0.00 C ATOM 769 O LYS A 52 -3.597 -1.104 4.061 1.00 0.00 O ATOM 770 CB LYS A 52 -5.868 -2.364 5.462 1.00 0.00 C ATOM 771 CG LYS A 52 -6.469 -3.672 5.974 1.00 0.00 C ATOM 772 CD LYS A 52 -7.641 -3.360 6.906 1.00 0.00 C ATOM 773 CE LYS A 52 -7.526 -4.211 8.172 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.861 -4.852 8.322 1.00 0.00 N ATOM 0 H LYS A 52 -4.363 -0.097 6.356 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.125 -3.076 6.574 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.488 -1.522 5.771 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.849 -2.363 4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.808 -4.282 5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.712 -4.250 6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.641 -2.301 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.585 -3.565 6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.737 -4.957 8.077 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.282 -3.598 9.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.864 -5.454 9.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.590 -4.117 8.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.063 -5.434 7.484 1.00 0.00 H new ATOM 788 N PHE A 53 -2.458 -2.840 4.774 1.00 0.00 N ATOM 789 CA PHE A 53 -1.472 -2.688 3.668 1.00 0.00 C ATOM 790 C PHE A 53 -1.416 -3.961 2.823 1.00 0.00 C ATOM 791 O PHE A 53 -2.126 -4.917 3.061 1.00 0.00 O ATOM 792 CB PHE A 53 -0.124 -2.437 4.347 1.00 0.00 C ATOM 793 CG PHE A 53 0.379 -3.716 4.973 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.165 -4.168 6.180 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.393 -4.447 4.345 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.305 -5.352 6.759 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.863 -5.632 4.923 1.00 0.00 C ATOM 798 CZ PHE A 53 1.319 -6.084 6.130 1.00 0.00 C ATOM 0 H PHE A 53 -2.283 -3.615 5.413 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.743 -1.872 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.598 -2.070 3.618 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.228 -1.665 5.109 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.948 -3.603 6.665 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.813 -4.097 3.414 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.114 -5.701 7.691 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.645 -6.197 4.438 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.681 -6.998 6.577 1.00 0.00 H new ATOM 808 N GLY A 54 -0.565 -3.969 1.841 1.00 0.00 N ATOM 809 CA GLY A 54 -0.425 -5.158 0.960 1.00 0.00 C ATOM 810 C GLY A 54 0.946 -5.081 0.300 1.00 0.00 C ATOM 811 O GLY A 54 1.720 -4.195 0.585 1.00 0.00 O ATOM 0 H GLY A 54 0.050 -3.190 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.521 -6.077 1.538 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.213 -5.172 0.207 1.00 0.00 H new ATOM 815 N PHE A 55 1.265 -5.980 -0.577 1.00 0.00 N ATOM 816 CA PHE A 55 2.597 -5.901 -1.230 1.00 0.00 C ATOM 817 C PHE A 55 2.457 -5.294 -2.626 1.00 0.00 C ATOM 818 O PHE A 55 1.370 -5.166 -3.152 1.00 0.00 O ATOM 819 CB PHE A 55 3.103 -7.342 -1.308 1.00 0.00 C ATOM 820 CG PHE A 55 3.193 -7.923 0.082 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.223 -7.526 0.943 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.246 -8.861 0.510 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.306 -8.066 2.232 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.329 -9.402 1.799 1.00 0.00 C ATOM 825 CZ PHE A 55 3.359 -9.005 2.660 1.00 0.00 C ATOM 0 H PHE A 55 0.673 -6.757 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 55 3.291 -5.269 -0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.430 -7.942 -1.921 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.081 -7.369 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.954 -6.803 0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.451 -9.167 -0.154 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.100 -7.759 2.896 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.598 -10.126 2.129 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.423 -9.423 3.654 1.00 0.00 H new ATOM 835 N CYS A 56 3.550 -4.910 -3.225 1.00 0.00 N ATOM 836 CA CYS A 56 3.477 -4.299 -4.581 1.00 0.00 C ATOM 837 C CYS A 56 4.388 -5.049 -5.560 1.00 0.00 C ATOM 838 O CYS A 56 5.363 -4.499 -6.032 1.00 0.00 O ATOM 839 CB CYS A 56 3.971 -2.868 -4.387 1.00 0.00 C ATOM 840 SG CYS A 56 4.000 -2.017 -5.982 1.00 0.00 S ATOM 0 H CYS A 56 4.489 -4.993 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 56 2.470 -4.339 -4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.319 -2.338 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.968 -2.873 -3.948 1.00 0.00 H new ATOM 845 N PRO A 57 4.041 -6.280 -5.841 1.00 0.00 N ATOM 846 CA PRO A 57 4.841 -7.100 -6.781 1.00 0.00 C ATOM 847 C PRO A 57 4.861 -6.450 -8.167 1.00 0.00 C ATOM 848 O PRO A 57 4.067 -6.776 -9.027 1.00 0.00 O ATOM 849 CB PRO A 57 4.073 -8.426 -6.808 1.00 0.00 C ATOM 850 CG PRO A 57 2.851 -8.310 -5.875 1.00 0.00 C ATOM 851 CD PRO A 57 2.843 -6.914 -5.239 1.00 0.00 C ATOM 0 HA PRO A 57 5.885 -7.214 -6.488 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.752 -8.656 -7.824 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.718 -9.243 -6.485 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.931 -8.474 -6.436 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.893 -9.077 -5.101 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.931 -6.365 -5.476 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.913 -6.963 -4.152 1.00 0.00 H new