USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.729 USER MOD Set 1.2: A 29 THR OG1 : rot 141:sc= 1.11 USER MOD Set 1.3: A 31 THR OG1 : rot 79:sc= 1.15 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.367 K(o=0.37,f=-8.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= 2.69 (180deg=-0.352) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 23 LYS NZ :NH3+ 144:sc= -1.52 (180deg=-3.74!) USER MOD Single : A 26 ASN : amide:sc= -0.0036 K(o=-0.0036,f=-1.3) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 97:sc= -1.14! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 115:sc= -0.395 USER MOD Single : A 44 TYR OH : rot 32:sc= 1.25 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.155 F(o=-4.2!,f=-0.15) USER MOD Single : A 48 LYS NZ :NH3+ -141:sc= 0.0429 (180deg=-0.77) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.683 0.368 2.859 1.00 0.00 N ATOM 61 CA VAL A 4 8.283 -0.046 1.512 1.00 0.00 C ATOM 62 C VAL A 4 9.524 -0.397 0.726 1.00 0.00 C ATOM 63 O VAL A 4 10.606 0.119 1.013 1.00 0.00 O ATOM 64 CB VAL A 4 7.503 1.079 0.762 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.036 0.614 -0.603 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.314 1.562 1.567 1.00 0.00 C ATOM 0 HA VAL A 4 7.619 -0.906 1.603 1.00 0.00 H new ATOM 0 HB VAL A 4 8.198 1.909 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.497 1.422 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.899 0.331 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.376 -0.246 -0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.794 2.345 1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.633 0.730 1.745 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.658 1.959 2.522 1.00 0.00 H new ATOM 76 N LYS A 5 9.385 -1.277 -0.261 1.00 0.00 N ATOM 77 CA LYS A 5 10.537 -1.655 -1.044 1.00 0.00 C ATOM 78 C LYS A 5 10.286 -1.646 -2.554 1.00 0.00 C ATOM 79 O LYS A 5 10.947 -0.908 -3.280 1.00 0.00 O ATOM 80 CB LYS A 5 11.104 -2.976 -0.590 1.00 0.00 C ATOM 81 CG LYS A 5 10.184 -3.875 0.198 1.00 0.00 C ATOM 82 CD LYS A 5 11.045 -4.965 0.765 1.00 0.00 C ATOM 83 CE LYS A 5 10.270 -5.985 1.597 1.00 0.00 C ATOM 84 NZ LYS A 5 9.943 -5.486 2.960 1.00 0.00 N ATOM 0 H LYS A 5 8.509 -1.726 -0.526 1.00 0.00 H new ATOM 0 HA LYS A 5 11.283 -0.881 -0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.440 -3.522 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 5 11.987 -2.776 0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.685 -3.320 0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.403 -4.288 -0.441 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.548 -5.482 -0.052 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.822 -4.518 1.385 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.347 -6.244 1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.856 -6.900 1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.418 -6.217 3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.822 -5.263 3.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.360 -4.628 2.885 1.00 0.00 H new ATOM 98 N TYR A 6 9.358 -2.467 -3.040 1.00 0.00 N ATOM 99 CA TYR A 6 9.089 -2.514 -4.481 1.00 0.00 C ATOM 100 C TYR A 6 7.821 -1.748 -4.839 1.00 0.00 C ATOM 101 O TYR A 6 6.956 -1.536 -3.995 1.00 0.00 O ATOM 102 CB TYR A 6 8.962 -3.961 -4.963 1.00 0.00 C ATOM 103 CG TYR A 6 10.066 -4.872 -4.456 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.404 -4.579 -4.696 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.768 -6.020 -3.732 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.405 -5.402 -4.228 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.766 -6.848 -3.263 1.00 0.00 C ATOM 108 CZ TYR A 6 12.083 -6.535 -3.512 1.00 0.00 C ATOM 109 OH TYR A 6 13.083 -7.356 -3.047 1.00 0.00 O ATOM 0 H TYR A 6 8.789 -3.097 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 6 9.934 -2.040 -4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.999 -4.358 -4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.965 -3.973 -6.053 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.662 -3.693 -5.257 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.736 -6.268 -3.533 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.440 -5.160 -4.422 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.516 -7.737 -2.703 1.00 0.00 H new ATOM 0 HH TYR A 6 12.688 -8.110 -2.561 1.00 0.00 H new ATOM 119 N GLY A 7 7.720 -1.348 -6.106 1.00 0.00 N ATOM 120 CA GLY A 7 6.563 -0.612 -6.590 1.00 0.00 C ATOM 121 C GLY A 7 6.959 0.693 -7.242 1.00 0.00 C ATOM 122 O GLY A 7 8.062 0.814 -7.772 1.00 0.00 O ATOM 0 H GLY A 7 8.431 -1.525 -6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.016 -1.225 -7.307 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.886 -0.412 -5.759 1.00 0.00 H new ATOM 126 N ASN A 8 6.060 1.666 -7.235 1.00 0.00 N ATOM 127 CA ASN A 8 6.334 2.962 -7.864 1.00 0.00 C ATOM 128 C ASN A 8 6.356 4.098 -6.837 1.00 0.00 C ATOM 129 O ASN A 8 6.478 5.273 -7.195 1.00 0.00 O ATOM 130 CB ASN A 8 5.290 3.245 -8.949 1.00 0.00 C ATOM 131 CG ASN A 8 3.964 3.697 -8.374 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.551 3.243 -7.308 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.259 4.555 -9.091 1.00 0.00 N ATOM 0 H ASN A 8 5.138 1.590 -6.805 1.00 0.00 H new ATOM 0 HA ASN A 8 7.324 2.913 -8.318 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.670 4.012 -9.623 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.136 2.345 -9.544 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.342 4.860 -8.764 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.632 4.912 -9.971 1.00 0.00 H new ATOM 184 N TYR A 13 7.006 5.592 3.655 1.00 0.00 N ATOM 185 CA TYR A 13 6.461 4.362 4.192 1.00 0.00 C ATOM 186 C TYR A 13 4.951 4.348 4.013 1.00 0.00 C ATOM 187 O TYR A 13 4.370 5.330 3.548 1.00 0.00 O ATOM 188 CB TYR A 13 6.834 4.190 5.660 1.00 0.00 C ATOM 189 CG TYR A 13 8.319 4.295 5.932 1.00 0.00 C ATOM 190 CD1 TYR A 13 9.240 3.655 5.113 1.00 0.00 C ATOM 191 CD2 TYR A 13 8.797 5.003 7.025 1.00 0.00 C ATOM 192 CE1 TYR A 13 10.593 3.718 5.372 1.00 0.00 C ATOM 193 CE2 TYR A 13 10.151 5.076 7.289 1.00 0.00 C ATOM 194 CZ TYR A 13 11.045 4.430 6.462 1.00 0.00 C ATOM 195 OH TYR A 13 12.393 4.491 6.727 1.00 0.00 O ATOM 0 HA TYR A 13 6.890 3.523 3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.313 4.945 6.248 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.480 3.218 6.003 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.890 3.097 4.257 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.100 5.505 7.680 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.294 3.212 4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.508 5.637 8.140 1.00 0.00 H new ATOM 0 HH TYR A 13 12.544 5.033 7.529 1.00 0.00 H new ATOM 205 N CYS A 14 4.329 3.237 4.372 1.00 0.00 N ATOM 206 CA CYS A 14 2.883 3.081 4.236 1.00 0.00 C ATOM 207 C CYS A 14 2.101 4.205 4.887 1.00 0.00 C ATOM 208 O CYS A 14 2.257 4.471 6.076 1.00 0.00 O ATOM 209 CB CYS A 14 2.453 1.762 4.843 1.00 0.00 C ATOM 210 SG CYS A 14 3.032 0.315 3.916 1.00 0.00 S ATOM 0 H CYS A 14 4.803 2.423 4.763 1.00 0.00 H new ATOM 0 HA CYS A 14 2.663 3.107 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.827 1.702 5.865 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.365 1.735 4.900 1.00 0.00 H new ATOM 215 N LYS A 15 1.243 4.840 4.103 1.00 0.00 N ATOM 216 CA LYS A 15 0.407 5.922 4.601 1.00 0.00 C ATOM 217 C LYS A 15 -0.839 5.325 5.244 1.00 0.00 C ATOM 218 O LYS A 15 -1.639 4.673 4.571 1.00 0.00 O ATOM 219 CB LYS A 15 0.039 6.881 3.449 1.00 0.00 C ATOM 220 CG LYS A 15 -0.540 8.221 3.895 1.00 0.00 C ATOM 221 CD LYS A 15 -1.960 8.080 4.413 1.00 0.00 C ATOM 222 CE LYS A 15 -2.538 9.417 4.842 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.882 9.265 5.458 1.00 0.00 N ATOM 0 H LYS A 15 1.107 4.624 3.116 1.00 0.00 H new ATOM 0 HA LYS A 15 0.948 6.500 5.350 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.931 7.067 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.683 6.387 2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.090 8.647 4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.527 8.919 3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.589 7.644 3.637 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.972 7.391 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.864 9.893 5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.607 10.077 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.553 9.908 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.207 8.284 5.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.828 9.497 6.470 1.00 0.00 H new ATOM 237 N PHE A 16 -0.996 5.529 6.544 1.00 0.00 N ATOM 238 CA PHE A 16 -2.142 4.988 7.260 1.00 0.00 C ATOM 239 C PHE A 16 -2.979 6.100 7.873 1.00 0.00 C ATOM 240 O PHE A 16 -2.465 6.942 8.606 1.00 0.00 O ATOM 241 CB PHE A 16 -1.683 4.017 8.349 1.00 0.00 C ATOM 242 CG PHE A 16 -1.009 2.789 7.811 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.334 2.300 6.559 1.00 0.00 C ATOM 244 CD2 PHE A 16 -0.071 2.112 8.564 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.734 1.162 6.063 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.535 0.969 8.081 1.00 0.00 C ATOM 247 CZ PHE A 16 0.206 0.487 6.823 1.00 0.00 C ATOM 0 H PHE A 16 -0.347 6.063 7.122 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.761 4.449 6.542 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.997 4.534 9.020 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.545 3.717 8.944 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.069 2.817 5.960 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.193 2.481 9.544 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.997 0.797 5.081 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.266 0.450 8.683 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.678 -0.406 6.440 1.00 0.00 H new ATOM 257 N PRO A 17 -4.283 6.119 7.566 1.00 0.00 N ATOM 258 CA PRO A 17 -4.906 5.129 6.697 1.00 0.00 C ATOM 259 C PRO A 17 -4.929 5.555 5.230 1.00 0.00 C ATOM 260 O PRO A 17 -4.964 6.752 4.922 1.00 0.00 O ATOM 261 CB PRO A 17 -6.325 5.049 7.254 1.00 0.00 C ATOM 262 CG PRO A 17 -6.589 6.378 7.915 1.00 0.00 C ATOM 263 CD PRO A 17 -5.265 7.100 8.051 1.00 0.00 C ATOM 0 HA PRO A 17 -4.366 4.182 6.696 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.046 4.859 6.459 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.417 4.232 7.970 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.286 6.968 7.320 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.047 6.233 8.893 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.244 8.014 7.458 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.069 7.386 9.084 1.00 0.00 H new ATOM 271 N PHE A 18 -4.930 4.581 4.323 1.00 0.00 N ATOM 272 CA PHE A 18 -4.981 4.886 2.898 1.00 0.00 C ATOM 273 C PHE A 18 -6.324 4.455 2.326 1.00 0.00 C ATOM 274 O PHE A 18 -6.955 3.541 2.848 1.00 0.00 O ATOM 275 CB PHE A 18 -3.822 4.244 2.126 1.00 0.00 C ATOM 276 CG PHE A 18 -3.827 2.742 2.075 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.297 1.995 3.110 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.348 2.084 0.975 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.283 0.616 3.049 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.345 0.705 0.908 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.808 -0.036 1.945 1.00 0.00 C ATOM 0 H PHE A 18 -4.897 3.586 4.546 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.873 5.964 2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.835 4.624 1.105 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.885 4.571 2.576 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.889 2.496 3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.762 2.656 0.158 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.862 0.045 3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.762 0.205 0.046 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.798 -1.115 1.895 1.00 0.00 H new ATOM 291 N LEU A 19 -6.775 5.131 1.276 1.00 0.00 N ATOM 292 CA LEU A 19 -8.070 4.826 0.681 1.00 0.00 C ATOM 293 C LEU A 19 -7.972 3.825 -0.464 1.00 0.00 C ATOM 294 O LEU A 19 -7.327 4.083 -1.483 1.00 0.00 O ATOM 295 CB LEU A 19 -8.732 6.106 0.172 1.00 0.00 C ATOM 296 CG LEU A 19 -10.171 5.943 -0.309 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.102 5.767 0.878 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.587 7.133 -1.159 1.00 0.00 C ATOM 0 H LEU A 19 -6.267 5.889 0.821 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.674 4.373 1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.714 6.848 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.134 6.505 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.236 5.050 -0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.126 5.652 0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.811 4.880 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.038 6.643 1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.616 6.999 -1.493 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.513 8.046 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.931 7.208 -2.026 1.00 0.00 H new ATOM 310 N PHE A 20 -8.657 2.705 -0.298 1.00 0.00 N ATOM 311 CA PHE A 20 -8.707 1.661 -1.313 1.00 0.00 C ATOM 312 C PHE A 20 -10.165 1.334 -1.598 1.00 0.00 C ATOM 313 O PHE A 20 -10.811 0.667 -0.788 1.00 0.00 O ATOM 314 CB PHE A 20 -8.026 0.391 -0.818 1.00 0.00 C ATOM 315 CG PHE A 20 -7.792 -0.645 -1.881 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.980 -0.367 -3.228 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.404 -1.916 -1.512 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.779 -1.352 -4.180 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.207 -2.905 -2.455 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.394 -2.621 -3.793 1.00 0.00 C ATOM 0 H PHE A 20 -9.194 2.493 0.543 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.195 2.017 -2.207 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.068 0.658 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.635 -0.048 -0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -8.285 0.623 -3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.252 -2.142 -0.467 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.923 -1.128 -5.227 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.908 -3.896 -2.147 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.240 -3.390 -4.536 1.00 0.00 H new ATOM 330 N ASN A 21 -10.679 1.796 -2.731 1.00 0.00 N ATOM 331 CA ASN A 21 -12.075 1.546 -3.116 1.00 0.00 C ATOM 332 C ASN A 21 -13.056 1.968 -2.023 1.00 0.00 C ATOM 333 O ASN A 21 -14.094 1.329 -1.826 1.00 0.00 O ATOM 334 CB ASN A 21 -12.288 0.069 -3.473 1.00 0.00 C ATOM 335 CG ASN A 21 -11.883 -0.249 -4.900 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.750 0.005 -5.310 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.808 -0.802 -5.673 1.00 0.00 N ATOM 0 H ASN A 21 -10.152 2.349 -3.407 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.275 2.157 -3.997 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.712 -0.553 -2.788 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.338 -0.188 -3.331 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.591 -1.032 -6.643 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.736 -0.998 -5.298 1.00 0.00 H new ATOM 344 N GLY A 22 -12.743 3.054 -1.328 1.00 0.00 N ATOM 345 CA GLY A 22 -13.628 3.540 -0.288 1.00 0.00 C ATOM 346 C GLY A 22 -13.329 2.978 1.090 1.00 0.00 C ATOM 347 O GLY A 22 -14.051 3.263 2.044 1.00 0.00 O ATOM 0 H GLY A 22 -11.896 3.605 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.562 4.627 -0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.656 3.293 -0.555 1.00 0.00 H new ATOM 351 N LYS A 23 -12.271 2.188 1.214 1.00 0.00 N ATOM 352 CA LYS A 23 -11.913 1.620 2.507 1.00 0.00 C ATOM 353 C LYS A 23 -10.541 2.114 2.939 1.00 0.00 C ATOM 354 O LYS A 23 -9.578 2.011 2.185 1.00 0.00 O ATOM 355 CB LYS A 23 -11.928 0.089 2.460 1.00 0.00 C ATOM 356 CG LYS A 23 -11.746 -0.566 3.827 1.00 0.00 C ATOM 357 CD LYS A 23 -11.705 -2.080 3.741 1.00 0.00 C ATOM 358 CE LYS A 23 -13.091 -2.673 3.607 1.00 0.00 C ATOM 359 NZ LYS A 23 -13.715 -2.385 2.287 1.00 0.00 N ATOM 0 H LYS A 23 -11.652 1.928 0.446 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.655 1.947 3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.873 -0.244 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.136 -0.254 1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.822 -0.205 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.562 -0.264 4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.097 -2.379 2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.222 -2.482 4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.035 -3.752 3.750 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.728 -2.279 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.281 -3.203 1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.330 -1.550 2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.971 -2.200 1.584 1.00 0.00 H new ATOM 373 N GLU A 24 -10.454 2.646 4.149 1.00 0.00 N ATOM 374 CA GLU A 24 -9.190 3.146 4.668 1.00 0.00 C ATOM 375 C GLU A 24 -8.497 2.076 5.503 1.00 0.00 C ATOM 376 O GLU A 24 -9.062 1.562 6.472 1.00 0.00 O ATOM 377 CB GLU A 24 -9.422 4.418 5.484 1.00 0.00 C ATOM 378 CG GLU A 24 -9.889 5.593 4.640 1.00 0.00 C ATOM 379 CD GLU A 24 -10.116 6.848 5.448 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.180 7.285 6.143 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.228 7.406 5.384 1.00 0.00 O ATOM 0 H GLU A 24 -11.242 2.742 4.789 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.537 3.393 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.164 4.216 6.257 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.497 4.689 5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.148 5.795 3.867 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.815 5.323 4.132 1.00 0.00 H new ATOM 388 N TYR A 25 -7.283 1.724 5.103 1.00 0.00 N ATOM 389 CA TYR A 25 -6.513 0.691 5.793 1.00 0.00 C ATOM 390 C TYR A 25 -5.433 1.284 6.679 1.00 0.00 C ATOM 391 O TYR A 25 -4.701 2.188 6.274 1.00 0.00 O ATOM 392 CB TYR A 25 -5.850 -0.253 4.791 1.00 0.00 C ATOM 393 CG TYR A 25 -6.813 -1.060 3.953 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.507 -0.469 2.912 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.022 -2.409 4.204 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.391 -1.194 2.137 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.907 -3.145 3.433 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.584 -2.532 2.400 1.00 0.00 C ATOM 399 OH TYR A 25 -9.457 -3.264 1.631 1.00 0.00 O ATOM 0 H TYR A 25 -6.806 2.138 4.302 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.220 0.143 6.415 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.214 0.332 4.127 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.199 -0.938 5.334 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.355 0.579 2.701 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.488 -2.891 5.010 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.927 -0.715 1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.066 -4.193 3.640 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.475 -4.191 1.949 1.00 0.00 H new ATOM 409 N ASN A 26 -5.307 0.732 7.875 1.00 0.00 N ATOM 410 CA ASN A 26 -4.280 1.161 8.820 1.00 0.00 C ATOM 411 C ASN A 26 -3.198 0.099 8.910 1.00 0.00 C ATOM 412 O ASN A 26 -2.411 0.063 9.858 1.00 0.00 O ATOM 413 CB ASN A 26 -4.877 1.428 10.202 1.00 0.00 C ATOM 414 CG ASN A 26 -5.601 2.754 10.271 1.00 0.00 C ATOM 415 OD1 ASN A 26 -4.989 3.814 10.134 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.908 2.707 10.476 1.00 0.00 N ATOM 0 H ASN A 26 -5.906 -0.019 8.219 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.845 2.094 8.460 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.569 0.626 10.457 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.082 1.412 10.947 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.448 3.571 10.526 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.375 1.807 10.584 1.00 0.00 H new ATOM 423 N SER A 27 -3.182 -0.766 7.906 1.00 0.00 N ATOM 424 CA SER A 27 -2.221 -1.853 7.817 1.00 0.00 C ATOM 425 C SER A 27 -2.063 -2.289 6.365 1.00 0.00 C ATOM 426 O SER A 27 -2.787 -1.822 5.482 1.00 0.00 O ATOM 427 CB SER A 27 -2.685 -3.033 8.675 1.00 0.00 C ATOM 428 OG SER A 27 -4.036 -3.378 8.392 1.00 0.00 O ATOM 0 H SER A 27 -3.839 -0.732 7.127 1.00 0.00 H new ATOM 0 HA SER A 27 -1.256 -1.507 8.188 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.042 -3.894 8.492 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.586 -2.779 9.730 1.00 0.00 H new ATOM 0 HG SER A 27 -4.305 -4.135 8.953 1.00 0.00 H new ATOM 434 N CYS A 28 -1.135 -3.199 6.116 1.00 0.00 N ATOM 435 CA CYS A 28 -0.919 -3.702 4.767 1.00 0.00 C ATOM 436 C CYS A 28 -1.951 -4.773 4.460 1.00 0.00 C ATOM 437 O CYS A 28 -2.216 -5.639 5.291 1.00 0.00 O ATOM 438 CB CYS A 28 0.493 -4.273 4.618 1.00 0.00 C ATOM 439 SG CYS A 28 1.824 -3.059 4.907 1.00 0.00 S ATOM 0 H CYS A 28 -0.522 -3.603 6.824 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.026 -2.878 4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.614 -5.101 5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.603 -4.684 3.614 1.00 0.00 H new ATOM 444 N THR A 29 -2.546 -4.713 3.282 1.00 0.00 N ATOM 445 CA THR A 29 -3.554 -5.683 2.907 1.00 0.00 C ATOM 446 C THR A 29 -3.168 -6.397 1.617 1.00 0.00 C ATOM 447 O THR A 29 -2.344 -5.896 0.849 1.00 0.00 O ATOM 448 CB THR A 29 -4.917 -4.989 2.760 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.942 -5.936 2.521 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.978 -3.953 1.647 1.00 0.00 C ATOM 0 H THR A 29 -2.349 -4.006 2.573 1.00 0.00 H new ATOM 0 HA THR A 29 -3.626 -6.435 3.693 1.00 0.00 H new ATOM 0 HB THR A 29 -5.062 -4.471 3.708 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.749 -5.676 3.012 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.975 -3.513 1.614 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.242 -3.171 1.837 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.761 -4.432 0.692 1.00 0.00 H new ATOM 458 N ASP A 30 -3.774 -7.561 1.371 1.00 0.00 N ATOM 459 CA ASP A 30 -3.498 -8.313 0.154 1.00 0.00 C ATOM 460 C ASP A 30 -4.646 -8.116 -0.817 1.00 0.00 C ATOM 461 O ASP A 30 -4.690 -8.728 -1.882 1.00 0.00 O ATOM 462 CB ASP A 30 -3.300 -9.805 0.410 1.00 0.00 C ATOM 463 CG ASP A 30 -3.150 -10.182 1.866 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.139 -10.057 2.619 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.052 -10.619 2.257 1.00 0.00 O ATOM 0 H ASP A 30 -4.453 -7.997 1.995 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.564 -7.934 -0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.149 -10.347 -0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.414 -10.138 -0.131 1.00 0.00 H new ATOM 470 N THR A 31 -5.579 -7.257 -0.421 1.00 0.00 N ATOM 471 CA THR A 31 -6.751 -6.948 -1.229 1.00 0.00 C ATOM 472 C THR A 31 -6.312 -6.391 -2.573 1.00 0.00 C ATOM 473 O THR A 31 -5.427 -5.537 -2.642 1.00 0.00 O ATOM 474 CB THR A 31 -7.639 -5.937 -0.496 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.989 -6.413 0.792 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.925 -5.622 -1.223 1.00 0.00 C ATOM 0 H THR A 31 -5.544 -6.757 0.467 1.00 0.00 H new ATOM 0 HA THR A 31 -7.326 -7.859 -1.395 1.00 0.00 H new ATOM 0 HB THR A 31 -7.040 -5.028 -0.437 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.240 -6.272 1.408 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.502 -4.900 -0.645 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.696 -5.203 -2.203 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.506 -6.536 -1.346 1.00 0.00 H new ATOM 484 N GLY A 32 -6.907 -6.893 -3.640 1.00 0.00 N ATOM 485 CA GLY A 32 -6.537 -6.451 -4.961 1.00 0.00 C ATOM 486 C GLY A 32 -5.422 -7.304 -5.534 1.00 0.00 C ATOM 487 O GLY A 32 -5.266 -7.416 -6.749 1.00 0.00 O ATOM 0 H GLY A 32 -7.641 -7.600 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.406 -6.494 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.218 -5.409 -4.923 1.00 0.00 H new ATOM 491 N ARG A 33 -4.650 -7.917 -4.642 1.00 0.00 N ATOM 492 CA ARG A 33 -3.550 -8.785 -5.025 1.00 0.00 C ATOM 493 C ARG A 33 -3.985 -10.241 -4.925 1.00 0.00 C ATOM 494 O ARG A 33 -4.190 -10.759 -3.825 1.00 0.00 O ATOM 495 CB ARG A 33 -2.336 -8.564 -4.114 1.00 0.00 C ATOM 496 CG ARG A 33 -1.867 -7.119 -4.033 1.00 0.00 C ATOM 497 CD ARG A 33 -1.310 -6.606 -5.354 1.00 0.00 C ATOM 498 NE ARG A 33 -0.147 -7.362 -5.813 1.00 0.00 N ATOM 499 CZ ARG A 33 0.643 -6.964 -6.809 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.457 -5.784 -7.382 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.639 -7.734 -7.217 1.00 0.00 N ATOM 0 H ARG A 33 -4.772 -7.824 -3.634 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.271 -8.547 -6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.582 -8.910 -3.110 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.512 -9.181 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.701 -6.488 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.101 -7.033 -3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.090 -6.652 -6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.035 -5.557 -5.244 1.00 0.00 H new ATOM 0 HE ARG A 33 0.072 -8.242 -5.346 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.295 -5.174 -7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.066 -5.486 -8.144 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.804 -8.635 -6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.242 -7.426 -7.980 1.00 0.00 H new ATOM 515 N SER A 34 -4.106 -10.912 -6.059 1.00 0.00 N ATOM 516 CA SER A 34 -4.493 -12.316 -6.057 1.00 0.00 C ATOM 517 C SER A 34 -3.282 -13.174 -5.702 1.00 0.00 C ATOM 518 O SER A 34 -3.380 -14.391 -5.550 1.00 0.00 O ATOM 519 CB SER A 34 -5.044 -12.722 -7.424 1.00 0.00 C ATOM 520 OG SER A 34 -6.094 -11.854 -7.831 1.00 0.00 O ATOM 0 H SER A 34 -3.944 -10.514 -6.984 1.00 0.00 H new ATOM 0 HA SER A 34 -5.276 -12.469 -5.314 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.243 -12.701 -8.163 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.411 -13.747 -7.382 1.00 0.00 H new ATOM 0 HG SER A 34 -6.428 -12.134 -8.709 1.00 0.00 H new ATOM 526 N ASP A 35 -2.137 -12.507 -5.581 1.00 0.00 N ATOM 527 CA ASP A 35 -0.883 -13.153 -5.252 1.00 0.00 C ATOM 528 C ASP A 35 -0.683 -13.223 -3.750 1.00 0.00 C ATOM 529 O ASP A 35 0.271 -13.831 -3.266 1.00 0.00 O ATOM 530 CB ASP A 35 0.274 -12.394 -5.883 1.00 0.00 C ATOM 531 CG ASP A 35 -0.161 -11.449 -6.982 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.581 -11.931 -8.055 1.00 0.00 O ATOM 533 OD2 ASP A 35 -0.111 -10.223 -6.763 1.00 0.00 O ATOM 0 H ASP A 35 -2.060 -11.498 -5.710 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.913 -14.169 -5.646 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.793 -11.827 -5.110 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.990 -13.108 -6.289 1.00 0.00 H new ATOM 538 N GLY A 36 -1.588 -12.596 -3.027 1.00 0.00 N ATOM 539 CA GLY A 36 -1.521 -12.580 -1.578 1.00 0.00 C ATOM 540 C GLY A 36 -0.312 -11.833 -1.052 1.00 0.00 C ATOM 541 O GLY A 36 0.407 -12.340 -0.189 1.00 0.00 O ATOM 0 H GLY A 36 -2.381 -12.089 -3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.427 -12.120 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.497 -13.605 -1.209 1.00 0.00 H new ATOM 545 N PHE A 37 -0.087 -10.627 -1.560 1.00 0.00 N ATOM 546 CA PHE A 37 1.043 -9.816 -1.119 1.00 0.00 C ATOM 547 C PHE A 37 0.567 -8.573 -0.385 1.00 0.00 C ATOM 548 O PHE A 37 -0.423 -7.954 -0.774 1.00 0.00 O ATOM 549 CB PHE A 37 1.923 -9.409 -2.303 1.00 0.00 C ATOM 550 CG PHE A 37 2.976 -10.422 -2.657 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.628 -11.697 -3.065 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.321 -10.092 -2.584 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.596 -12.624 -3.396 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.295 -11.015 -2.913 1.00 0.00 C ATOM 555 CZ PHE A 37 4.931 -12.283 -3.319 1.00 0.00 C ATOM 0 H PHE A 37 -0.669 -10.190 -2.275 1.00 0.00 H new ATOM 0 HA PHE A 37 1.634 -10.425 -0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.289 -9.240 -3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.408 -8.460 -2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.585 -11.971 -3.125 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.611 -9.101 -2.266 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.309 -13.615 -3.715 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.339 -10.745 -2.853 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.690 -13.007 -3.576 1.00 0.00 H new ATOM 565 N LEU A 38 1.279 -8.213 0.674 1.00 0.00 N ATOM 566 CA LEU A 38 0.933 -7.042 1.472 1.00 0.00 C ATOM 567 C LEU A 38 1.422 -5.765 0.806 1.00 0.00 C ATOM 568 O LEU A 38 2.601 -5.643 0.468 1.00 0.00 O ATOM 569 CB LEU A 38 1.535 -7.155 2.866 1.00 0.00 C ATOM 570 CG LEU A 38 1.039 -8.334 3.703 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.766 -8.387 5.039 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.465 -8.245 3.915 1.00 0.00 C ATOM 0 H LEU A 38 2.103 -8.716 1.002 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.153 -6.999 1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.618 -7.230 2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.326 -6.233 3.409 1.00 0.00 H new ATOM 0 HG LEU A 38 1.255 -9.254 3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.399 -9.233 5.620 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.836 -8.502 4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.585 -7.463 5.589 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.799 -9.093 4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.705 -7.317 4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.970 -8.261 2.949 1.00 0.00 H new ATOM 584 N TRP A 39 0.522 -4.810 0.633 1.00 0.00 N ATOM 585 CA TRP A 39 0.877 -3.543 0.015 1.00 0.00 C ATOM 586 C TRP A 39 0.155 -2.380 0.694 1.00 0.00 C ATOM 587 O TRP A 39 -0.700 -2.577 1.564 1.00 0.00 O ATOM 588 CB TRP A 39 0.552 -3.562 -1.484 1.00 0.00 C ATOM 589 CG TRP A 39 -0.913 -3.607 -1.781 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.715 -4.706 -1.773 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.756 -2.499 -2.117 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.998 -4.353 -2.096 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.048 -3.005 -2.307 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.542 -1.129 -2.276 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.118 -2.194 -2.653 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.611 -0.325 -2.614 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.884 -0.863 -2.797 1.00 0.00 C ATOM 0 H TRP A 39 -0.456 -4.888 0.911 1.00 0.00 H new ATOM 0 HA TRP A 39 1.951 -3.401 0.140 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.981 -2.676 -1.951 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.033 -4.427 -1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.388 -5.710 -1.545 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.789 -4.994 -2.167 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.558 -0.706 -2.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.105 -2.606 -2.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.459 0.737 -2.739 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.702 -0.208 -3.059 1.00 0.00 H new ATOM 608 N CYS A 40 0.512 -1.173 0.282 1.00 0.00 N ATOM 609 CA CYS A 40 -0.070 0.049 0.811 1.00 0.00 C ATOM 610 C CYS A 40 0.195 1.175 -0.177 1.00 0.00 C ATOM 611 O CYS A 40 1.021 1.017 -1.075 1.00 0.00 O ATOM 612 CB CYS A 40 0.572 0.392 2.151 1.00 0.00 C ATOM 613 SG CYS A 40 2.368 0.663 2.036 1.00 0.00 S ATOM 0 H CYS A 40 1.220 -1.014 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.142 -0.085 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.101 1.289 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.377 -0.415 2.857 1.00 0.00 H new ATOM 618 N SER A 41 -0.467 2.309 -0.022 1.00 0.00 N ATOM 619 CA SER A 41 -0.230 3.421 -0.929 1.00 0.00 C ATOM 620 C SER A 41 0.592 4.505 -0.237 1.00 0.00 C ATOM 621 O SER A 41 0.677 4.549 0.992 1.00 0.00 O ATOM 622 CB SER A 41 -1.548 3.997 -1.458 1.00 0.00 C ATOM 623 OG SER A 41 -2.367 4.460 -0.406 1.00 0.00 O ATOM 0 H SER A 41 -1.159 2.484 0.707 1.00 0.00 H new ATOM 0 HA SER A 41 0.335 3.046 -1.782 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.339 4.816 -2.146 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.079 3.233 -2.025 1.00 0.00 H new ATOM 0 HG SER A 41 -2.250 5.427 -0.302 1.00 0.00 H new ATOM 629 N THR A 42 1.201 5.373 -1.030 1.00 0.00 N ATOM 630 CA THR A 42 2.017 6.453 -0.499 1.00 0.00 C ATOM 631 C THR A 42 1.163 7.702 -0.304 1.00 0.00 C ATOM 632 O THR A 42 1.476 8.575 0.512 1.00 0.00 O ATOM 633 CB THR A 42 3.172 6.739 -1.459 1.00 0.00 C ATOM 634 OG1 THR A 42 3.716 5.528 -1.948 1.00 0.00 O ATOM 635 CG2 THR A 42 4.304 7.522 -0.830 1.00 0.00 C ATOM 0 H THR A 42 1.145 5.350 -2.048 1.00 0.00 H new ATOM 0 HA THR A 42 2.425 6.159 0.468 1.00 0.00 H new ATOM 0 HB THR A 42 2.740 7.341 -2.258 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.453 5.725 -2.563 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.087 7.687 -1.570 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.930 8.483 -0.477 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.712 6.960 0.011 1.00 0.00 H new ATOM 643 N THR A 43 0.080 7.773 -1.062 1.00 0.00 N ATOM 644 CA THR A 43 -0.836 8.893 -0.994 1.00 0.00 C ATOM 645 C THR A 43 -2.102 8.489 -0.249 1.00 0.00 C ATOM 646 O THR A 43 -2.247 7.331 0.156 1.00 0.00 O ATOM 647 CB THR A 43 -1.171 9.352 -2.415 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.720 8.279 -3.162 1.00 0.00 O ATOM 649 CG2 THR A 43 0.032 9.870 -3.177 1.00 0.00 C ATOM 0 H THR A 43 -0.185 7.057 -1.738 1.00 0.00 H new ATOM 0 HA THR A 43 -0.371 9.716 -0.452 1.00 0.00 H new ATOM 0 HB THR A 43 -1.885 10.168 -2.300 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.649 8.484 -3.395 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.275 10.179 -4.176 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.458 10.723 -2.649 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.780 9.081 -3.255 1.00 0.00 H new ATOM 657 N TYR A 44 -3.024 9.432 -0.075 1.00 0.00 N ATOM 658 CA TYR A 44 -4.274 9.142 0.615 1.00 0.00 C ATOM 659 C TYR A 44 -5.210 8.388 -0.322 1.00 0.00 C ATOM 660 O TYR A 44 -5.750 7.348 0.034 1.00 0.00 O ATOM 661 CB TYR A 44 -4.951 10.430 1.104 1.00 0.00 C ATOM 662 CG TYR A 44 -5.795 10.242 2.358 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.684 9.175 2.481 1.00 0.00 C ATOM 664 CD2 TYR A 44 -5.697 11.131 3.422 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.443 9.003 3.626 1.00 0.00 C ATOM 666 CE2 TYR A 44 -6.455 10.965 4.566 1.00 0.00 C ATOM 667 CZ TYR A 44 -7.325 9.899 4.662 1.00 0.00 C ATOM 668 OH TYR A 44 -8.073 9.726 5.805 1.00 0.00 O ATOM 0 H TYR A 44 -2.930 10.394 -0.399 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.051 8.527 1.487 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.185 11.180 1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.583 10.822 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.782 8.470 1.669 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.016 11.967 3.354 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.125 8.169 3.705 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.366 11.667 5.382 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.214 8.769 5.962 1.00 0.00 H new ATOM 678 N ASN A 45 -5.391 8.917 -1.528 1.00 0.00 N ATOM 679 CA ASN A 45 -6.258 8.282 -2.513 1.00 0.00 C ATOM 680 C ASN A 45 -5.412 7.458 -3.484 1.00 0.00 C ATOM 681 O ASN A 45 -4.734 8.010 -4.348 1.00 0.00 O ATOM 682 CB ASN A 45 -7.065 9.348 -3.274 1.00 0.00 C ATOM 683 CG ASN A 45 -8.199 8.820 -4.105 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.184 7.559 -4.456 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -9.089 9.581 -4.480 1.00 0.00 N flip ATOM 0 H ASN A 45 -4.951 9.780 -1.845 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.958 7.620 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.465 10.061 -2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.386 9.900 -3.924 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.078 10.560 -4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.838 9.234 -5.079 1.00 0.00 H new ATOM 692 N PHE A 46 -5.455 6.140 -3.333 1.00 0.00 N ATOM 693 CA PHE A 46 -4.687 5.242 -4.194 1.00 0.00 C ATOM 694 C PHE A 46 -5.263 5.196 -5.605 1.00 0.00 C ATOM 695 O PHE A 46 -4.526 5.203 -6.587 1.00 0.00 O ATOM 696 CB PHE A 46 -4.658 3.831 -3.603 1.00 0.00 C ATOM 697 CG PHE A 46 -3.969 2.829 -4.502 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.633 2.987 -4.858 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.660 1.737 -5.002 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.013 2.074 -5.689 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.040 0.822 -5.832 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.715 0.991 -6.176 1.00 0.00 C ATOM 0 H PHE A 46 -6.013 5.667 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.670 5.631 -4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.149 3.857 -2.639 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.680 3.500 -3.415 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.075 3.832 -4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.698 1.599 -4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.976 2.209 -5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.593 -0.025 -6.211 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.229 0.278 -6.825 1.00 0.00 H new ATOM 712 N GLU A 47 -6.583 5.132 -5.690 1.00 0.00 N ATOM 713 CA GLU A 47 -7.288 5.067 -6.969 1.00 0.00 C ATOM 714 C GLU A 47 -6.891 6.215 -7.903 1.00 0.00 C ATOM 715 O GLU A 47 -6.768 6.030 -9.113 1.00 0.00 O ATOM 716 CB GLU A 47 -8.789 5.110 -6.698 1.00 0.00 C ATOM 717 CG GLU A 47 -9.647 4.580 -7.827 1.00 0.00 C ATOM 718 CD GLU A 47 -11.081 4.403 -7.399 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.329 3.567 -6.502 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.951 5.113 -7.927 1.00 0.00 O ATOM 0 H GLU A 47 -7.199 5.123 -4.877 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.014 4.138 -7.470 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.999 4.533 -5.797 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.079 6.140 -6.492 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.601 5.266 -8.672 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.249 3.625 -8.170 1.00 0.00 H new ATOM 727 N LYS A 48 -6.719 7.400 -7.338 1.00 0.00 N ATOM 728 CA LYS A 48 -6.369 8.578 -8.123 1.00 0.00 C ATOM 729 C LYS A 48 -4.866 8.676 -8.418 1.00 0.00 C ATOM 730 O LYS A 48 -4.468 8.815 -9.577 1.00 0.00 O ATOM 731 CB LYS A 48 -6.842 9.838 -7.391 1.00 0.00 C ATOM 732 CG LYS A 48 -6.510 11.157 -8.085 1.00 0.00 C ATOM 733 CD LYS A 48 -7.349 11.387 -9.337 1.00 0.00 C ATOM 734 CE LYS A 48 -6.695 10.810 -10.586 1.00 0.00 C ATOM 735 NZ LYS A 48 -5.353 11.401 -10.840 1.00 0.00 N ATOM 0 H LYS A 48 -6.816 7.574 -6.338 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.872 8.486 -9.086 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.922 9.778 -7.258 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.399 9.848 -6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.670 11.980 -7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.454 11.167 -8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.331 10.934 -9.202 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.508 12.457 -9.474 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.600 9.729 -10.479 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.338 10.989 -11.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.226 11.548 -11.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.276 12.313 -10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.617 10.755 -10.489 1.00 0.00 H new ATOM 749 N ASP A 49 -4.037 8.644 -7.376 1.00 0.00 N ATOM 750 CA ASP A 49 -2.591 8.776 -7.552 1.00 0.00 C ATOM 751 C ASP A 49 -1.964 7.523 -8.133 1.00 0.00 C ATOM 752 O ASP A 49 -1.289 7.579 -9.160 1.00 0.00 O ATOM 753 CB ASP A 49 -1.910 9.131 -6.228 1.00 0.00 C ATOM 754 CG ASP A 49 -2.232 10.537 -5.779 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.374 10.786 -5.353 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.340 11.401 -5.872 1.00 0.00 O ATOM 0 H ASP A 49 -4.338 8.529 -6.408 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.437 9.586 -8.265 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.224 8.425 -5.459 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.831 9.024 -6.337 1.00 0.00 H new ATOM 761 N GLY A 50 -2.183 6.401 -7.473 1.00 0.00 N ATOM 762 CA GLY A 50 -1.632 5.147 -7.938 1.00 0.00 C ATOM 763 C GLY A 50 -0.267 4.833 -7.347 1.00 0.00 C ATOM 764 O GLY A 50 0.391 3.889 -7.779 1.00 0.00 O ATOM 0 H GLY A 50 -2.736 6.334 -6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.322 4.341 -7.689 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.552 5.174 -9.025 1.00 0.00 H new ATOM 768 N LYS A 51 0.161 5.604 -6.350 1.00 0.00 N ATOM 769 CA LYS A 51 1.450 5.362 -5.714 1.00 0.00 C ATOM 770 C LYS A 51 1.310 4.269 -4.663 1.00 0.00 C ATOM 771 O LYS A 51 0.509 4.393 -3.739 1.00 0.00 O ATOM 772 CB LYS A 51 2.005 6.639 -5.070 1.00 0.00 C ATOM 773 CG LYS A 51 2.572 7.650 -6.056 1.00 0.00 C ATOM 774 CD LYS A 51 1.494 8.499 -6.716 1.00 0.00 C ATOM 775 CE LYS A 51 2.100 9.527 -7.655 1.00 0.00 C ATOM 776 NZ LYS A 51 1.066 10.392 -8.282 1.00 0.00 N ATOM 0 H LYS A 51 -0.361 6.393 -5.969 1.00 0.00 H new ATOM 0 HA LYS A 51 2.152 5.041 -6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.210 7.116 -4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.787 6.363 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.275 8.302 -5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.135 7.123 -6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.810 7.856 -7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.906 9.005 -5.950 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.806 10.148 -7.104 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.666 9.016 -8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.525 11.078 -8.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.406 9.803 -8.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.543 10.900 -7.541 1.00 0.00 H new ATOM 790 N TYR A 52 2.079 3.199 -4.812 1.00 0.00 N ATOM 791 CA TYR A 52 2.016 2.084 -3.890 1.00 0.00 C ATOM 792 C TYR A 52 3.361 1.387 -3.804 1.00 0.00 C ATOM 793 O TYR A 52 4.295 1.698 -4.547 1.00 0.00 O ATOM 794 CB TYR A 52 0.982 1.064 -4.370 1.00 0.00 C ATOM 795 CG TYR A 52 1.454 0.272 -5.576 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.648 0.887 -6.807 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.738 -1.081 -5.466 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.109 0.176 -7.894 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.198 -1.802 -6.551 1.00 0.00 C ATOM 800 CZ TYR A 52 2.384 -1.168 -7.762 1.00 0.00 C ATOM 801 OH TYR A 52 2.845 -1.876 -8.846 1.00 0.00 O ATOM 0 H TYR A 52 2.755 3.084 -5.567 1.00 0.00 H new ATOM 0 HA TYR A 52 1.738 2.474 -2.911 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.752 0.376 -3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.056 1.582 -4.621 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.434 1.940 -6.914 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.597 -1.579 -4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.254 0.669 -8.844 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.411 -2.856 -6.452 1.00 0.00 H new ATOM 0 HH TYR A 52 2.992 -2.810 -8.588 1.00 0.00 H new ATOM 811 N GLY A 53 3.423 0.412 -2.921 1.00 0.00 N ATOM 812 CA GLY A 53 4.613 -0.374 -2.747 1.00 0.00 C ATOM 813 C GLY A 53 4.339 -1.564 -1.872 1.00 0.00 C ATOM 814 O GLY A 53 3.284 -1.636 -1.235 1.00 0.00 O ATOM 0 H GLY A 53 2.651 0.148 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.980 -0.707 -3.718 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.398 0.238 -2.302 1.00 0.00 H new ATOM 818 N PHE A 54 5.264 -2.505 -1.835 1.00 0.00 N ATOM 819 CA PHE A 54 5.075 -3.691 -1.025 1.00 0.00 C ATOM 820 C PHE A 54 5.658 -3.491 0.356 1.00 0.00 C ATOM 821 O PHE A 54 6.781 -3.008 0.505 1.00 0.00 O ATOM 822 CB PHE A 54 5.685 -4.914 -1.704 1.00 0.00 C ATOM 823 CG PHE A 54 5.036 -5.226 -3.011 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.678 -5.471 -3.076 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.779 -5.259 -4.176 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.067 -5.744 -4.281 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.176 -5.532 -5.387 1.00 0.00 C ATOM 828 CZ PHE A 54 3.819 -5.774 -5.443 1.00 0.00 C ATOM 0 H PHE A 54 6.144 -2.472 -2.350 1.00 0.00 H new ATOM 0 HA PHE A 54 4.004 -3.866 -0.919 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.750 -4.744 -1.862 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.595 -5.776 -1.042 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.088 -5.448 -2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.842 -5.069 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.005 -5.934 -4.319 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.767 -5.556 -6.291 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.345 -5.986 -6.390 1.00 0.00 H new ATOM 838 N CYS A 55 4.888 -3.865 1.365 1.00 0.00 N ATOM 839 CA CYS A 55 5.324 -3.723 2.744 1.00 0.00 C ATOM 840 C CYS A 55 5.250 -5.042 3.518 1.00 0.00 C ATOM 841 O CYS A 55 4.675 -5.086 4.606 1.00 0.00 O ATOM 842 CB CYS A 55 4.463 -2.670 3.438 1.00 0.00 C ATOM 843 SG CYS A 55 2.680 -2.839 3.080 1.00 0.00 S ATOM 0 H CYS A 55 3.958 -4.269 1.255 1.00 0.00 H new ATOM 0 HA CYS A 55 6.369 -3.414 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.618 -2.737 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.795 -1.679 3.130 1.00 0.00 H new