USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 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 Single : A 5 GLN : amide:sc= -0.609 K(o=-0.61,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 55:sc= 1 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.8! C(o=-2.8!,f=-11!) USER MOD Single : A 18 ASN : amide:sc= -0.0125 X(o=-0.012,f=-0.18) USER MOD Single : A 19 TYR OH : rot 145:sc= 1.44 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : B 1 PHE N :NH3+ 157:sc= 0.646 (180deg=0.187!) USER MOD Single : B 3 ASN : amide:sc= -1.48! C(o=-1.5!,f=-3.7!) USER MOD Single : B 4 GLN : amide:sc=-0.00371 X(o=-0.0037,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.254 K(o=-0.25,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0538 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -164:sc= -2.06! USER MOD Single : B 27 THR OG1 : rot 180:sc= -0.25 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -9.281 4.971 2.051 1.00 0.00 N ATOM 11 CA ILE A 2 -7.995 4.387 1.574 1.00 0.00 C ATOM 12 C ILE A 2 -7.311 5.378 0.632 1.00 0.00 C ATOM 13 O ILE A 2 -6.141 5.681 0.761 1.00 0.00 O ATOM 14 CB ILE A 2 -8.280 3.056 0.854 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.096 2.113 1.056 1.00 0.00 C ATOM 16 CG2 ILE A 2 -8.498 3.274 -0.648 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.594 0.664 1.070 1.00 0.00 C ATOM 0 HA ILE A 2 -7.332 4.193 2.417 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.188 2.624 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.367 2.251 0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.589 2.344 1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.697 2.317 -1.130 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.348 3.940 -0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.605 3.721 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.749 -0.010 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.306 0.532 1.884 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.081 0.437 0.122 1.00 0.00 H new ATOM 29 N VAL A 3 -8.049 5.886 -0.304 1.00 0.00 N ATOM 30 CA VAL A 3 -7.485 6.871 -1.268 1.00 0.00 C ATOM 31 C VAL A 3 -6.786 7.972 -0.482 1.00 0.00 C ATOM 32 O VAL A 3 -5.696 8.402 -0.802 1.00 0.00 O ATOM 33 CB VAL A 3 -8.645 7.448 -2.101 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.562 8.978 -2.206 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.599 6.849 -3.504 1.00 0.00 C ATOM 0 H VAL A 3 -9.033 5.661 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.763 6.403 -1.937 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.580 7.192 -1.602 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.397 9.348 -2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.606 9.414 -1.208 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.624 9.260 -2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.418 7.253 -4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.649 7.100 -3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.697 5.765 -3.440 1.00 0.00 H new ATOM 45 N GLU A 4 -7.433 8.429 0.538 1.00 0.00 N ATOM 46 CA GLU A 4 -6.851 9.518 1.370 1.00 0.00 C ATOM 47 C GLU A 4 -5.454 9.127 1.852 1.00 0.00 C ATOM 48 O GLU A 4 -4.690 9.959 2.298 1.00 0.00 O ATOM 49 CB GLU A 4 -7.750 9.770 2.582 1.00 0.00 C ATOM 50 CG GLU A 4 -8.575 11.039 2.356 1.00 0.00 C ATOM 51 CD GLU A 4 -8.203 12.086 3.408 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.625 11.706 4.413 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.503 13.248 3.193 1.00 0.00 O ATOM 0 H GLU A 4 -8.349 8.097 0.840 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.780 10.423 0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.411 8.918 2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.143 9.874 3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.391 11.432 1.356 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.639 10.809 2.417 1.00 0.00 H new ATOM 60 N GLN A 5 -5.113 7.870 1.786 1.00 0.00 N ATOM 61 CA GLN A 5 -3.768 7.448 2.266 1.00 0.00 C ATOM 62 C GLN A 5 -2.834 7.142 1.092 1.00 0.00 C ATOM 63 O GLN A 5 -1.648 7.397 1.154 1.00 0.00 O ATOM 64 CB GLN A 5 -3.911 6.203 3.143 1.00 0.00 C ATOM 65 CG GLN A 5 -2.931 6.294 4.315 1.00 0.00 C ATOM 66 CD GLN A 5 -3.133 5.098 5.246 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.988 5.219 6.447 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.461 3.941 4.742 1.00 0.00 N ATOM 0 H GLN A 5 -5.703 7.121 1.423 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.335 8.265 2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.933 6.121 3.514 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.712 5.306 2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.906 6.310 3.945 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.087 7.224 4.862 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.583 3.840 3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.596 3.137 5.355 1.00 0.00 H new ATOM 77 N CYS A 6 -3.344 6.582 0.035 1.00 0.00 N ATOM 78 CA CYS A 6 -2.460 6.244 -1.123 1.00 0.00 C ATOM 79 C CYS A 6 -2.659 7.234 -2.272 1.00 0.00 C ATOM 80 O CYS A 6 -1.786 7.417 -3.091 1.00 0.00 O ATOM 81 CB CYS A 6 -2.777 4.835 -1.616 1.00 0.00 C ATOM 82 SG CYS A 6 -1.947 3.612 -0.566 1.00 0.00 S ATOM 0 H CYS A 6 -4.329 6.343 -0.082 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.424 6.300 -0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.854 4.669 -1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.451 4.720 -2.650 1.00 0.00 H new ATOM 87 N CYS A 7 -3.784 7.875 -2.364 1.00 0.00 N ATOM 88 CA CYS A 7 -3.966 8.833 -3.487 1.00 0.00 C ATOM 89 C CYS A 7 -3.409 10.193 -3.075 1.00 0.00 C ATOM 90 O CYS A 7 -2.731 10.856 -3.835 1.00 0.00 O ATOM 91 CB CYS A 7 -5.449 8.968 -3.833 1.00 0.00 C ATOM 92 SG CYS A 7 -5.640 9.745 -5.463 1.00 0.00 S ATOM 0 H CYS A 7 -4.574 7.782 -1.725 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.435 8.465 -4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.922 7.986 -3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.955 9.566 -3.075 1.00 0.00 H new ATOM 97 N THR A 8 -3.679 10.607 -1.871 1.00 0.00 N ATOM 98 CA THR A 8 -3.152 11.918 -1.403 1.00 0.00 C ATOM 99 C THR A 8 -1.657 11.775 -1.113 1.00 0.00 C ATOM 100 O THR A 8 -0.948 12.748 -0.944 1.00 0.00 O ATOM 101 CB THR A 8 -3.885 12.344 -0.128 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.284 12.362 -0.373 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.420 13.738 0.289 1.00 0.00 C ATOM 0 H THR A 8 -4.241 10.096 -1.191 1.00 0.00 H new ATOM 0 HA THR A 8 -3.309 12.674 -2.172 1.00 0.00 H new ATOM 0 HB THR A 8 -3.665 11.637 0.672 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.755 12.633 0.442 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.943 14.040 1.197 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.346 13.722 0.477 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.639 14.448 -0.509 1.00 0.00 H new ATOM 111 N SER A 9 -1.172 10.562 -1.056 1.00 0.00 N ATOM 112 CA SER A 9 0.276 10.347 -0.779 1.00 0.00 C ATOM 113 C SER A 9 0.694 8.958 -1.266 1.00 0.00 C ATOM 114 O SER A 9 -0.109 8.182 -1.730 1.00 0.00 O ATOM 115 CB SER A 9 0.530 10.461 0.724 1.00 0.00 C ATOM 116 OG SER A 9 -0.585 9.932 1.430 1.00 0.00 O ATOM 0 H SER A 9 -1.718 9.711 -1.190 1.00 0.00 H new ATOM 0 HA SER A 9 0.860 11.103 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.436 9.919 0.994 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.688 11.504 1.000 1.00 0.00 H new ATOM 0 HG SER A 9 -0.760 9.017 1.127 1.00 0.00 H new ATOM 122 N ILE A 10 1.954 8.654 -1.169 1.00 0.00 N ATOM 123 CA ILE A 10 2.460 7.334 -1.630 1.00 0.00 C ATOM 124 C ILE A 10 2.172 6.249 -0.589 1.00 0.00 C ATOM 125 O ILE A 10 2.484 5.092 -0.786 1.00 0.00 O ATOM 126 CB ILE A 10 3.963 7.440 -1.801 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.288 8.393 -2.950 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.521 6.055 -2.095 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.068 9.842 -2.493 1.00 0.00 C ATOM 0 H ILE A 10 2.667 9.274 -0.784 1.00 0.00 H new ATOM 0 HA ILE A 10 1.967 7.069 -2.565 1.00 0.00 H new ATOM 0 HB ILE A 10 4.414 7.830 -0.889 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.321 8.254 -3.270 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.655 8.172 -3.810 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.602 6.117 -2.220 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.290 5.386 -1.266 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.071 5.668 -3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.300 10.521 -3.313 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.028 9.975 -2.194 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.719 10.059 -1.646 1.00 0.00 H new ATOM 141 N CYS A 11 1.614 6.628 0.519 1.00 0.00 N ATOM 142 CA CYS A 11 1.319 5.655 1.615 1.00 0.00 C ATOM 143 C CYS A 11 2.493 4.689 1.782 1.00 0.00 C ATOM 144 O CYS A 11 3.560 4.890 1.237 1.00 0.00 O ATOM 145 CB CYS A 11 0.020 4.874 1.341 1.00 0.00 C ATOM 146 SG CYS A 11 -0.050 4.288 -0.370 1.00 0.00 S ATOM 0 H CYS A 11 1.342 7.590 0.722 1.00 0.00 H new ATOM 0 HA CYS A 11 1.179 6.217 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.046 4.025 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.840 5.512 1.544 1.00 0.00 H new ATOM 151 N SER A 12 2.316 3.654 2.554 1.00 0.00 N ATOM 152 CA SER A 12 3.434 2.695 2.775 1.00 0.00 C ATOM 153 C SER A 12 3.188 1.409 1.987 1.00 0.00 C ATOM 154 O SER A 12 2.079 0.918 1.904 1.00 0.00 O ATOM 155 CB SER A 12 3.529 2.367 4.263 1.00 0.00 C ATOM 156 OG SER A 12 4.780 1.749 4.532 1.00 0.00 O ATOM 0 H SER A 12 1.448 3.431 3.041 1.00 0.00 H new ATOM 0 HA SER A 12 4.365 3.147 2.434 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.426 3.277 4.854 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.714 1.704 4.553 1.00 0.00 H new ATOM 0 HG SER A 12 4.843 1.540 5.487 1.00 0.00 H new ATOM 162 N LEU A 13 4.222 0.854 1.417 1.00 0.00 N ATOM 163 CA LEU A 13 4.064 -0.408 0.643 1.00 0.00 C ATOM 164 C LEU A 13 3.433 -1.465 1.546 1.00 0.00 C ATOM 165 O LEU A 13 2.536 -2.171 1.146 1.00 0.00 O ATOM 166 CB LEU A 13 5.446 -0.876 0.164 1.00 0.00 C ATOM 167 CG LEU A 13 5.397 -2.334 -0.313 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.436 -3.278 0.890 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.117 -2.576 -1.116 1.00 0.00 C ATOM 0 H LEU A 13 5.173 1.222 1.455 1.00 0.00 H new ATOM 0 HA LEU A 13 3.422 -0.246 -0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.790 -0.235 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.168 -0.779 0.975 1.00 0.00 H new ATOM 0 HG LEU A 13 6.261 -2.528 -0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.401 -4.311 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.356 -3.115 1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.579 -3.082 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.089 -3.613 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.250 -2.374 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.100 -1.914 -1.982 1.00 0.00 H new ATOM 181 N TYR A 14 3.880 -1.575 2.769 1.00 0.00 N ATOM 182 CA TYR A 14 3.272 -2.586 3.678 1.00 0.00 C ATOM 183 C TYR A 14 1.779 -2.313 3.761 1.00 0.00 C ATOM 184 O TYR A 14 0.958 -3.204 3.669 1.00 0.00 O ATOM 185 CB TYR A 14 3.881 -2.469 5.075 1.00 0.00 C ATOM 186 CG TYR A 14 3.791 -3.807 5.773 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.607 -4.181 6.425 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.890 -4.676 5.766 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.523 -5.423 7.068 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.806 -5.919 6.410 1.00 0.00 C ATOM 191 CZ TYR A 14 3.622 -6.291 7.061 1.00 0.00 C ATOM 192 OH TYR A 14 3.539 -7.515 7.693 1.00 0.00 O ATOM 0 H TYR A 14 4.631 -1.015 3.173 1.00 0.00 H new ATOM 0 HA TYR A 14 3.460 -3.589 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.921 -2.152 5.005 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.354 -1.709 5.652 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.760 -3.511 6.431 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.802 -4.389 5.264 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.611 -5.711 7.569 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.653 -6.589 6.404 1.00 0.00 H new ATOM 0 HH TYR A 14 4.388 -7.994 7.592 1.00 0.00 H new ATOM 202 N GLN A 15 1.431 -1.075 3.925 1.00 0.00 N ATOM 203 CA GLN A 15 -0.005 -0.704 4.010 1.00 0.00 C ATOM 204 C GLN A 15 -0.694 -1.060 2.698 1.00 0.00 C ATOM 205 O GLN A 15 -1.770 -1.625 2.682 1.00 0.00 O ATOM 206 CB GLN A 15 -0.133 0.798 4.268 1.00 0.00 C ATOM 207 CG GLN A 15 0.643 1.158 5.535 1.00 0.00 C ATOM 208 CD GLN A 15 0.869 2.671 5.591 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.786 3.348 4.585 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.152 3.234 6.734 1.00 0.00 N ATOM 0 H GLN A 15 2.084 -0.295 4.005 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.476 -1.249 4.828 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.254 1.360 3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.182 1.072 4.379 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.091 0.830 6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.600 0.637 5.547 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.222 2.666 7.579 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.303 4.242 6.783 1.00 0.00 H new ATOM 219 N LEU A 16 -0.081 -0.741 1.597 1.00 0.00 N ATOM 220 CA LEU A 16 -0.712 -1.074 0.288 1.00 0.00 C ATOM 221 C LEU A 16 -0.556 -2.569 0.033 1.00 0.00 C ATOM 222 O LEU A 16 -1.370 -3.182 -0.629 1.00 0.00 O ATOM 223 CB LEU A 16 -0.104 -0.201 -0.844 1.00 0.00 C ATOM 224 CG LEU A 16 0.985 -0.910 -1.683 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.456 -2.164 -2.375 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.438 0.047 -2.783 1.00 0.00 C ATOM 0 H LEU A 16 0.821 -0.268 1.543 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.778 -0.847 0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.906 0.120 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.324 0.699 -0.402 1.00 0.00 H new ATOM 0 HG LEU A 16 1.792 -1.193 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.257 -2.627 -2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.095 -2.868 -1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.362 -1.894 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.207 -0.432 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.588 0.304 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.843 0.953 -2.333 1.00 0.00 H new ATOM 238 N GLU A 17 0.463 -3.170 0.567 1.00 0.00 N ATOM 239 CA GLU A 17 0.644 -4.631 0.364 1.00 0.00 C ATOM 240 C GLU A 17 -0.509 -5.354 1.050 1.00 0.00 C ATOM 241 O GLU A 17 -0.965 -6.390 0.608 1.00 0.00 O ATOM 242 CB GLU A 17 1.974 -5.082 0.970 1.00 0.00 C ATOM 243 CG GLU A 17 2.125 -6.594 0.798 1.00 0.00 C ATOM 244 CD GLU A 17 1.835 -7.291 2.129 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.558 -7.038 3.078 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.894 -8.066 2.177 1.00 0.00 O ATOM 0 H GLU A 17 1.178 -2.716 1.135 1.00 0.00 H new ATOM 0 HA GLU A 17 0.654 -4.863 -0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.801 -4.565 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.012 -4.820 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.440 -6.954 0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.134 -6.833 0.462 1.00 0.00 H new ATOM 253 N ASN A 18 -0.996 -4.792 2.117 1.00 0.00 N ATOM 254 CA ASN A 18 -2.140 -5.413 2.838 1.00 0.00 C ATOM 255 C ASN A 18 -3.351 -5.418 1.906 1.00 0.00 C ATOM 256 O ASN A 18 -4.319 -6.120 2.119 1.00 0.00 O ATOM 257 CB ASN A 18 -2.460 -4.581 4.076 1.00 0.00 C ATOM 258 CG ASN A 18 -2.189 -5.407 5.335 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.709 -6.495 5.486 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.390 -4.932 6.252 1.00 0.00 N ATOM 0 H ASN A 18 -0.649 -3.923 2.524 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.892 -6.431 3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.852 -3.676 4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.503 -4.265 4.054 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.202 -5.474 7.095 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.954 -4.019 6.125 1.00 0.00 H new ATOM 267 N TYR A 19 -3.290 -4.625 0.874 1.00 0.00 N ATOM 268 CA TYR A 19 -4.415 -4.548 -0.098 1.00 0.00 C ATOM 269 C TYR A 19 -4.641 -5.919 -0.747 1.00 0.00 C ATOM 270 O TYR A 19 -5.614 -6.129 -1.444 1.00 0.00 O ATOM 271 CB TYR A 19 -4.066 -3.525 -1.183 1.00 0.00 C ATOM 272 CG TYR A 19 -4.001 -2.127 -0.597 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.082 -1.928 0.792 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.860 -1.024 -1.451 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.023 -0.631 1.319 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.800 0.272 -0.920 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.883 0.468 0.463 1.00 0.00 C ATOM 278 OH TYR A 19 -3.825 1.745 0.985 1.00 0.00 O ATOM 0 H TYR A 19 -2.498 -4.019 0.660 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.324 -4.246 0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.108 -3.780 -1.636 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.813 -3.559 -1.976 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.190 -2.775 1.453 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.798 -1.173 -2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.086 -0.479 2.386 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.690 1.120 -1.579 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.211 2.290 0.449 1.00 0.00 H new ATOM 288 N CYS A 20 -3.747 -6.848 -0.533 1.00 0.00 N ATOM 289 CA CYS A 20 -3.906 -8.201 -1.142 1.00 0.00 C ATOM 290 C CYS A 20 -5.269 -8.786 -0.791 1.00 0.00 C ATOM 291 O CYS A 20 -6.180 -8.096 -0.376 1.00 0.00 O ATOM 292 CB CYS A 20 -2.821 -9.135 -0.605 1.00 0.00 C ATOM 293 SG CYS A 20 -2.004 -9.972 -1.984 1.00 0.00 S ATOM 0 H CYS A 20 -2.911 -6.727 0.039 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.821 -8.105 -2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.092 -8.567 -0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.261 -9.869 0.070 1.00 0.00 H new ATOM 298 N ASN A 21 -5.407 -10.067 -0.957 1.00 0.00 N ATOM 299 CA ASN A 21 -6.701 -10.734 -0.642 1.00 0.00 C ATOM 300 C ASN A 21 -6.986 -10.617 0.856 1.00 0.00 C ATOM 301 O ASN A 21 -7.946 -9.949 1.205 1.00 0.00 O ATOM 302 CB ASN A 21 -6.619 -12.211 -1.030 1.00 0.00 C ATOM 303 CG ASN A 21 -7.950 -12.654 -1.641 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.003 -12.363 -1.109 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.948 -13.352 -2.743 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.242 -11.199 1.627 1.00 0.00 O ATOM 0 H ASN A 21 -4.674 -10.688 -1.300 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.503 -10.253 -1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.810 -12.366 -1.744 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.390 -12.816 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.830 -13.653 -3.158 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.064 -13.597 -3.190 1.00 0.00 H new ATOM 314 N PHE B 1 8.255 0.119 -3.655 1.00 0.00 N ATOM 315 CA PHE B 1 6.949 0.572 -4.216 1.00 0.00 C ATOM 316 C PHE B 1 6.707 2.037 -3.836 1.00 0.00 C ATOM 317 O PHE B 1 5.629 2.410 -3.420 1.00 0.00 O ATOM 318 CB PHE B 1 5.812 -0.306 -3.669 1.00 0.00 C ATOM 319 CG PHE B 1 6.167 -1.761 -3.866 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.159 -2.356 -3.074 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.505 -2.517 -4.843 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.488 -3.705 -3.259 1.00 0.00 C ATOM 323 CE2 PHE B 1 5.835 -3.865 -5.027 1.00 0.00 C ATOM 324 CZ PHE B 1 6.826 -4.460 -4.235 1.00 0.00 C ATOM 0 H1 PHE B 1 8.252 -0.917 -3.562 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.025 0.407 -4.292 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.399 0.550 -2.720 1.00 0.00 H new ATOM 0 HA PHE B 1 6.974 0.482 -5.302 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.653 -0.098 -2.611 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.879 -0.075 -4.183 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.670 -1.774 -2.321 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.741 -2.060 -5.454 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.252 -4.163 -2.649 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.325 -4.447 -5.780 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.079 -5.500 -4.377 1.00 0.00 H new ATOM 336 N VAL B 2 7.702 2.874 -3.992 1.00 0.00 N ATOM 337 CA VAL B 2 7.527 4.316 -3.658 1.00 0.00 C ATOM 338 C VAL B 2 6.824 4.998 -4.834 1.00 0.00 C ATOM 339 O VAL B 2 6.456 4.350 -5.793 1.00 0.00 O ATOM 340 CB VAL B 2 8.900 4.955 -3.401 1.00 0.00 C ATOM 341 CG1 VAL B 2 9.549 5.387 -4.721 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.724 6.174 -2.494 1.00 0.00 C ATOM 0 H VAL B 2 8.627 2.619 -4.337 1.00 0.00 H new ATOM 0 HA VAL B 2 6.924 4.432 -2.757 1.00 0.00 H new ATOM 0 HB VAL B 2 9.548 4.222 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.521 5.837 -4.518 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.679 4.517 -5.364 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.909 6.114 -5.220 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.695 6.632 -2.308 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.069 6.897 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.282 5.862 -1.547 1.00 0.00 H new ATOM 352 N ASN B 3 6.621 6.288 -4.782 1.00 0.00 N ATOM 353 CA ASN B 3 5.925 6.942 -5.924 1.00 0.00 C ATOM 354 C ASN B 3 5.598 8.404 -5.608 1.00 0.00 C ATOM 355 O ASN B 3 6.272 9.066 -4.843 1.00 0.00 O ATOM 356 CB ASN B 3 4.615 6.190 -6.175 1.00 0.00 C ATOM 357 CG ASN B 3 4.488 5.867 -7.664 1.00 0.00 C ATOM 358 OD1 ASN B 3 3.616 6.377 -8.337 1.00 0.00 O ATOM 359 ND2 ASN B 3 5.331 5.035 -8.212 1.00 0.00 N ATOM 0 H ASN B 3 6.900 6.903 -4.018 1.00 0.00 H new ATOM 0 HA ASN B 3 6.575 6.916 -6.799 1.00 0.00 H new ATOM 0 HB2 ASN B 3 4.593 5.271 -5.590 1.00 0.00 H new ATOM 0 HB3 ASN B 3 3.768 6.795 -5.850 1.00 0.00 H new ATOM 0 HD21 ASN B 3 5.257 4.814 -9.205 1.00 0.00 H new ATOM 0 HD22 ASN B 3 6.064 4.606 -7.647 1.00 0.00 H new ATOM 366 N GLN B 4 4.546 8.892 -6.202 1.00 0.00 N ATOM 367 CA GLN B 4 4.093 10.286 -5.976 1.00 0.00 C ATOM 368 C GLN B 4 2.574 10.269 -6.129 1.00 0.00 C ATOM 369 O GLN B 4 2.053 10.420 -7.214 1.00 0.00 O ATOM 370 CB GLN B 4 4.723 11.215 -7.016 1.00 0.00 C ATOM 371 CG GLN B 4 6.016 11.806 -6.449 1.00 0.00 C ATOM 372 CD GLN B 4 6.356 13.104 -7.183 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.333 13.172 -7.902 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.586 14.147 -7.030 1.00 0.00 N ATOM 0 H GLN B 4 3.966 8.363 -6.854 1.00 0.00 H new ATOM 0 HA GLN B 4 4.386 10.649 -4.991 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.933 10.664 -7.933 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.028 12.013 -7.276 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.901 12.000 -5.382 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.832 11.091 -6.557 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.765 14.091 -6.427 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.805 15.018 -7.514 1.00 0.00 H new ATOM 383 N HIS B 5 1.869 10.028 -5.055 1.00 0.00 N ATOM 384 CA HIS B 5 0.385 9.934 -5.128 1.00 0.00 C ATOM 385 C HIS B 5 0.024 8.616 -5.819 1.00 0.00 C ATOM 386 O HIS B 5 0.143 8.465 -7.019 1.00 0.00 O ATOM 387 CB HIS B 5 -0.189 11.138 -5.875 1.00 0.00 C ATOM 388 CG HIS B 5 0.192 12.371 -5.111 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.362 13.050 -5.375 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.414 12.992 -4.057 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.436 14.047 -4.482 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.371 14.051 -3.655 1.00 0.00 N ATOM 0 H HIS B 5 2.263 9.892 -4.124 1.00 0.00 H new ATOM 0 HA HIS B 5 -0.048 9.945 -4.128 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.204 11.181 -6.891 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.273 11.057 -5.955 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.354 12.701 -3.612 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.247 14.758 -4.431 1.00 0.00 H new ATOM 0 HE2 HIS B 5 0.185 14.702 -2.892 1.00 0.00 H new ATOM 400 N LEU B 6 -0.376 7.653 -5.037 1.00 0.00 N ATOM 401 CA LEU B 6 -0.717 6.303 -5.574 1.00 0.00 C ATOM 402 C LEU B 6 -2.114 6.317 -6.205 1.00 0.00 C ATOM 403 O LEU B 6 -2.274 6.251 -7.410 1.00 0.00 O ATOM 404 CB LEU B 6 -0.699 5.324 -4.391 1.00 0.00 C ATOM 405 CG LEU B 6 0.375 4.253 -4.583 1.00 0.00 C ATOM 406 CD1 LEU B 6 -0.148 3.200 -5.544 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.652 4.884 -5.147 1.00 0.00 C ATOM 0 H LEU B 6 -0.484 7.746 -4.027 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.001 6.008 -6.341 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.513 5.869 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.676 4.851 -4.291 1.00 0.00 H new ATOM 0 HG LEU B 6 0.609 3.793 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.610 2.431 -5.688 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.050 2.748 -5.132 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.380 3.665 -6.502 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.411 4.113 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.434 5.349 -6.109 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.021 5.640 -4.454 1.00 0.00 H new ATOM 419 N CYS B 7 -3.113 6.382 -5.380 1.00 0.00 N ATOM 420 CA CYS B 7 -4.528 6.397 -5.868 1.00 0.00 C ATOM 421 C CYS B 7 -4.950 4.993 -6.290 1.00 0.00 C ATOM 422 O CYS B 7 -4.327 4.010 -5.938 1.00 0.00 O ATOM 423 CB CYS B 7 -4.682 7.351 -7.059 1.00 0.00 C ATOM 424 SG CYS B 7 -4.130 9.011 -6.593 1.00 0.00 S ATOM 0 H CYS B 7 -3.014 6.427 -4.366 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.165 6.742 -5.053 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.098 6.988 -7.905 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.723 7.381 -7.380 1.00 0.00 H new ATOM 429 N GLY B 8 -6.020 4.893 -7.029 1.00 0.00 N ATOM 430 CA GLY B 8 -6.510 3.558 -7.463 1.00 0.00 C ATOM 431 C GLY B 8 -5.553 2.939 -8.484 1.00 0.00 C ATOM 432 O GLY B 8 -4.994 1.884 -8.262 1.00 0.00 O ATOM 0 H GLY B 8 -6.578 5.684 -7.352 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.603 2.900 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.504 3.654 -7.900 1.00 0.00 H new ATOM 436 N SER B 9 -5.375 3.570 -9.611 1.00 0.00 N ATOM 437 CA SER B 9 -4.472 2.990 -10.644 1.00 0.00 C ATOM 438 C SER B 9 -3.104 2.668 -10.045 1.00 0.00 C ATOM 439 O SER B 9 -2.668 1.534 -10.069 1.00 0.00 O ATOM 440 CB SER B 9 -4.301 3.970 -11.800 1.00 0.00 C ATOM 441 OG SER B 9 -4.460 5.300 -11.323 1.00 0.00 O ATOM 0 H SER B 9 -5.813 4.457 -9.861 1.00 0.00 H new ATOM 0 HA SER B 9 -4.923 2.068 -11.012 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.316 3.849 -12.250 1.00 0.00 H new ATOM 0 HB3 SER B 9 -5.035 3.762 -12.579 1.00 0.00 H new ATOM 0 HG SER B 9 -4.348 5.929 -12.066 1.00 0.00 H new ATOM 447 N ASP B 10 -2.406 3.640 -9.517 1.00 0.00 N ATOM 448 CA ASP B 10 -1.068 3.343 -8.944 1.00 0.00 C ATOM 449 C ASP B 10 -1.200 2.209 -7.937 1.00 0.00 C ATOM 450 O ASP B 10 -0.356 1.339 -7.849 1.00 0.00 O ATOM 451 CB ASP B 10 -0.505 4.601 -8.286 1.00 0.00 C ATOM 452 CG ASP B 10 1.017 4.625 -8.451 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.653 3.661 -8.057 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.518 5.604 -8.976 1.00 0.00 O ATOM 0 H ASP B 10 -2.703 4.614 -9.460 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.380 3.033 -9.730 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.945 5.489 -8.739 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.767 4.620 -7.228 1.00 0.00 H new ATOM 459 N LEU B 11 -2.269 2.186 -7.203 1.00 0.00 N ATOM 460 CA LEU B 11 -2.466 1.074 -6.238 1.00 0.00 C ATOM 461 C LEU B 11 -2.390 -0.214 -7.037 1.00 0.00 C ATOM 462 O LEU B 11 -1.356 -0.843 -7.122 1.00 0.00 O ATOM 463 CB LEU B 11 -3.854 1.195 -5.587 1.00 0.00 C ATOM 464 CG LEU B 11 -3.775 1.680 -4.124 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.467 2.420 -3.848 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.936 2.639 -3.863 1.00 0.00 C ATOM 0 H LEU B 11 -3.013 2.884 -7.227 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.713 1.096 -5.450 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.465 1.889 -6.165 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.354 0.227 -5.620 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.824 0.808 -3.472 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.446 2.747 -2.808 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.625 1.753 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.395 3.288 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.893 2.990 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.864 3.490 -4.540 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.880 2.121 -4.031 1.00 0.00 H new ATOM 478 N VAL B 12 -3.495 -0.598 -7.619 1.00 0.00 N ATOM 479 CA VAL B 12 -3.553 -1.844 -8.452 1.00 0.00 C ATOM 480 C VAL B 12 -2.208 -2.042 -9.152 1.00 0.00 C ATOM 481 O VAL B 12 -1.763 -3.154 -9.361 1.00 0.00 O ATOM 482 CB VAL B 12 -4.704 -1.746 -9.500 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.322 -0.350 -9.495 1.00 0.00 C ATOM 484 CG2 VAL B 12 -4.196 -2.028 -10.921 1.00 0.00 C ATOM 0 H VAL B 12 -4.379 -0.093 -7.553 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.755 -2.700 -7.808 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.447 -2.493 -9.220 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.123 -0.304 -10.233 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.727 -0.135 -8.506 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.558 0.387 -9.742 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.024 -1.951 -11.625 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.428 -1.301 -11.184 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.775 -3.032 -10.964 1.00 0.00 H new ATOM 494 N GLU B 13 -1.552 -0.974 -9.494 1.00 0.00 N ATOM 495 CA GLU B 13 -0.231 -1.112 -10.152 1.00 0.00 C ATOM 496 C GLU B 13 0.754 -1.620 -9.108 1.00 0.00 C ATOM 497 O GLU B 13 1.351 -2.667 -9.263 1.00 0.00 O ATOM 498 CB GLU B 13 0.214 0.244 -10.704 1.00 0.00 C ATOM 499 CG GLU B 13 -0.743 0.674 -11.817 1.00 0.00 C ATOM 500 CD GLU B 13 0.034 0.825 -13.128 1.00 0.00 C ATOM 501 OE1 GLU B 13 1.056 1.491 -13.113 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.407 0.273 -14.122 1.00 0.00 O ATOM 0 H GLU B 13 -1.872 -0.017 -9.347 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.281 -1.812 -10.986 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.223 0.989 -9.908 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.232 0.177 -11.089 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.536 -0.064 -11.935 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.222 1.617 -11.555 1.00 0.00 H new ATOM 509 N ALA B 14 0.894 -0.917 -8.021 1.00 0.00 N ATOM 510 CA ALA B 14 1.800 -1.406 -6.956 1.00 0.00 C ATOM 511 C ALA B 14 1.247 -2.746 -6.486 1.00 0.00 C ATOM 512 O ALA B 14 1.955 -3.725 -6.355 1.00 0.00 O ATOM 513 CB ALA B 14 1.815 -0.415 -5.789 1.00 0.00 C ATOM 0 H ALA B 14 0.424 -0.033 -7.827 1.00 0.00 H new ATOM 0 HA ALA B 14 2.819 -1.510 -7.328 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.483 -0.781 -5.009 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.165 0.556 -6.140 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.808 -0.313 -5.385 1.00 0.00 H new ATOM 519 N LEU B 15 -0.036 -2.785 -6.259 1.00 0.00 N ATOM 520 CA LEU B 15 -0.694 -4.051 -5.818 1.00 0.00 C ATOM 521 C LEU B 15 -0.225 -5.197 -6.708 1.00 0.00 C ATOM 522 O LEU B 15 0.231 -6.222 -6.240 1.00 0.00 O ATOM 523 CB LEU B 15 -2.224 -3.958 -5.961 1.00 0.00 C ATOM 524 CG LEU B 15 -2.835 -2.697 -5.316 1.00 0.00 C ATOM 525 CD1 LEU B 15 -4.022 -3.098 -4.450 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.834 -1.927 -4.452 1.00 0.00 C ATOM 0 H LEU B 15 -0.664 -1.988 -6.360 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.430 -4.219 -4.774 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.482 -3.974 -7.020 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.676 -4.841 -5.509 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.143 -2.040 -6.129 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.456 -2.209 -3.993 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.773 -3.591 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.688 -3.781 -3.669 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.321 -1.050 -4.025 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.476 -2.571 -3.649 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.991 -1.611 -5.066 1.00 0.00 H new ATOM 538 N TYR B 16 -0.356 -5.039 -7.992 1.00 0.00 N ATOM 539 CA TYR B 16 0.058 -6.126 -8.920 1.00 0.00 C ATOM 540 C TYR B 16 1.542 -6.428 -8.723 1.00 0.00 C ATOM 541 O TYR B 16 2.041 -7.449 -9.154 1.00 0.00 O ATOM 542 CB TYR B 16 -0.203 -5.694 -10.362 1.00 0.00 C ATOM 543 CG TYR B 16 -1.538 -6.239 -10.804 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.883 -7.566 -10.518 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.436 -5.416 -11.496 1.00 0.00 C ATOM 546 CE1 TYR B 16 -3.125 -8.072 -10.925 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.677 -5.920 -11.905 1.00 0.00 C ATOM 548 CZ TYR B 16 -4.022 -7.248 -11.618 1.00 0.00 C ATOM 549 OH TYR B 16 -5.245 -7.746 -12.019 1.00 0.00 O ATOM 0 H TYR B 16 -0.732 -4.204 -8.441 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.519 -7.026 -8.709 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.197 -4.607 -10.436 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.589 -6.062 -11.014 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.191 -8.200 -9.983 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.171 -4.392 -11.714 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.390 -9.095 -10.705 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.368 -5.286 -12.441 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.746 -7.045 -12.486 1.00 0.00 H new ATOM 559 N LEU B 17 2.251 -5.552 -8.069 1.00 0.00 N ATOM 560 CA LEU B 17 3.700 -5.792 -7.837 1.00 0.00 C ATOM 561 C LEU B 17 3.924 -6.195 -6.384 1.00 0.00 C ATOM 562 O LEU B 17 4.920 -6.801 -6.040 1.00 0.00 O ATOM 563 CB LEU B 17 4.482 -4.511 -8.118 1.00 0.00 C ATOM 564 CG LEU B 17 4.271 -4.091 -9.568 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.429 -2.575 -9.679 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.315 -4.780 -10.446 1.00 0.00 C ATOM 0 H LEU B 17 1.888 -4.679 -7.685 1.00 0.00 H new ATOM 0 HA LEU B 17 4.041 -6.587 -8.500 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.153 -3.717 -7.447 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.543 -4.671 -7.926 1.00 0.00 H new ATOM 0 HG LEU B 17 3.272 -4.378 -9.896 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.279 -2.268 -10.714 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.690 -2.085 -9.045 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.430 -2.289 -9.357 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.170 -4.484 -11.485 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.314 -4.487 -10.122 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.208 -5.861 -10.359 1.00 0.00 H new ATOM 578 N VAL B 18 3.013 -5.846 -5.523 1.00 0.00 N ATOM 579 CA VAL B 18 3.184 -6.188 -4.086 1.00 0.00 C ATOM 580 C VAL B 18 2.670 -7.603 -3.819 1.00 0.00 C ATOM 581 O VAL B 18 3.248 -8.354 -3.059 1.00 0.00 O ATOM 582 CB VAL B 18 2.410 -5.184 -3.221 1.00 0.00 C ATOM 583 CG1 VAL B 18 2.603 -3.773 -3.778 1.00 0.00 C ATOM 584 CG2 VAL B 18 0.919 -5.528 -3.236 1.00 0.00 C ATOM 0 H VAL B 18 2.158 -5.339 -5.751 1.00 0.00 H new ATOM 0 HA VAL B 18 4.243 -6.142 -3.833 1.00 0.00 H new ATOM 0 HB VAL B 18 2.785 -5.232 -2.199 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.053 -3.061 -3.163 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.663 -3.519 -3.767 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.231 -3.732 -4.802 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.374 -4.812 -2.620 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.546 -5.485 -4.259 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.773 -6.533 -2.839 1.00 0.00 H new ATOM 594 N CYS B 19 1.585 -7.966 -4.435 1.00 0.00 N ATOM 595 CA CYS B 19 1.023 -9.327 -4.215 1.00 0.00 C ATOM 596 C CYS B 19 1.709 -10.319 -5.147 1.00 0.00 C ATOM 597 O CYS B 19 2.459 -11.175 -4.722 1.00 0.00 O ATOM 598 CB CYS B 19 -0.478 -9.305 -4.502 1.00 0.00 C ATOM 599 SG CYS B 19 -1.328 -8.465 -3.144 1.00 0.00 S ATOM 0 H CYS B 19 1.060 -7.379 -5.083 1.00 0.00 H new ATOM 0 HA CYS B 19 1.192 -9.630 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.673 -8.791 -5.443 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.855 -10.322 -4.610 1.00 0.00 H new ATOM 604 N GLY B 20 1.461 -10.204 -6.413 1.00 0.00 N ATOM 605 CA GLY B 20 2.102 -11.133 -7.385 1.00 0.00 C ATOM 606 C GLY B 20 1.074 -12.141 -7.908 1.00 0.00 C ATOM 607 O GLY B 20 1.039 -13.281 -7.489 1.00 0.00 O ATOM 0 H GLY B 20 0.841 -9.506 -6.824 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.524 -10.568 -8.216 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.928 -11.659 -6.906 1.00 0.00 H new ATOM 611 N GLU B 21 0.248 -11.735 -8.831 1.00 0.00 N ATOM 612 CA GLU B 21 -0.767 -12.670 -9.396 1.00 0.00 C ATOM 613 C GLU B 21 -1.515 -13.386 -8.268 1.00 0.00 C ATOM 614 O GLU B 21 -1.908 -14.527 -8.402 1.00 0.00 O ATOM 615 CB GLU B 21 -0.064 -13.708 -10.273 1.00 0.00 C ATOM 616 CG GLU B 21 -0.467 -13.499 -11.734 1.00 0.00 C ATOM 617 CD GLU B 21 0.548 -12.580 -12.417 1.00 0.00 C ATOM 618 OE1 GLU B 21 0.352 -11.377 -12.373 1.00 0.00 O ATOM 619 OE2 GLU B 21 1.505 -13.096 -12.972 1.00 0.00 O ATOM 0 H GLU B 21 0.231 -10.792 -9.221 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.482 -12.101 -9.991 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.017 -13.618 -10.166 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.333 -14.714 -9.951 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.511 -14.458 -12.251 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.464 -13.062 -11.788 1.00 0.00 H new ATOM 626 N ARG B 22 -1.724 -12.729 -7.161 1.00 0.00 N ATOM 627 CA ARG B 22 -2.454 -13.384 -6.040 1.00 0.00 C ATOM 628 C ARG B 22 -3.828 -12.727 -5.875 1.00 0.00 C ATOM 629 O ARG B 22 -4.438 -12.800 -4.826 1.00 0.00 O ATOM 630 CB ARG B 22 -1.655 -13.232 -4.743 1.00 0.00 C ATOM 631 CG ARG B 22 -0.406 -14.116 -4.797 1.00 0.00 C ATOM 632 CD ARG B 22 -0.810 -15.591 -4.730 1.00 0.00 C ATOM 633 NE ARG B 22 -1.118 -15.962 -3.321 1.00 0.00 N ATOM 634 CZ ARG B 22 -1.862 -17.004 -3.072 1.00 0.00 C ATOM 635 NH1 ARG B 22 -3.146 -16.958 -3.299 1.00 0.00 N ATOM 636 NH2 ARG B 22 -1.319 -18.096 -2.603 1.00 0.00 N ATOM 0 H ARG B 22 -1.422 -11.771 -6.984 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.580 -14.444 -6.262 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.368 -12.190 -4.602 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.273 -13.511 -3.890 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.148 -13.923 -5.716 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.258 -13.874 -3.967 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.680 -15.769 -5.362 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.004 -16.217 -5.113 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.748 -15.403 -2.553 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.568 -16.107 -3.671 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.728 -17.773 -3.104 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.314 -18.133 -2.432 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.900 -18.911 -2.408 1.00 0.00 H new ATOM 650 N GLY B 23 -4.319 -12.086 -6.902 1.00 0.00 N ATOM 651 CA GLY B 23 -5.652 -11.427 -6.804 1.00 0.00 C ATOM 652 C GLY B 23 -5.729 -10.618 -5.508 1.00 0.00 C ATOM 653 O GLY B 23 -6.030 -11.142 -4.455 1.00 0.00 O ATOM 0 H GLY B 23 -3.854 -11.991 -7.805 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.810 -10.774 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.442 -12.177 -6.824 1.00 0.00 H new ATOM 657 N PHE B 24 -5.455 -9.343 -5.576 1.00 0.00 N ATOM 658 CA PHE B 24 -5.509 -8.506 -4.345 1.00 0.00 C ATOM 659 C PHE B 24 -6.865 -7.797 -4.258 1.00 0.00 C ATOM 660 O PHE B 24 -7.697 -7.917 -5.135 1.00 0.00 O ATOM 661 CB PHE B 24 -4.387 -7.466 -4.384 1.00 0.00 C ATOM 662 CG PHE B 24 -4.519 -6.608 -5.621 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.572 -5.688 -5.729 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.580 -6.723 -6.655 1.00 0.00 C ATOM 665 CE1 PHE B 24 -5.683 -4.883 -6.872 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.690 -5.915 -7.796 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.743 -4.995 -7.904 1.00 0.00 C ATOM 0 H PHE B 24 -5.197 -8.847 -6.429 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.382 -9.144 -3.471 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.428 -6.841 -3.492 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.418 -7.965 -4.379 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.296 -5.600 -4.933 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.771 -7.434 -6.573 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.495 -4.176 -6.956 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.964 -6.001 -8.591 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.829 -4.373 -8.783 1.00 0.00 H new ATOM 677 N PHE B 25 -7.093 -7.062 -3.201 1.00 0.00 N ATOM 678 CA PHE B 25 -8.394 -6.347 -3.052 1.00 0.00 C ATOM 679 C PHE B 25 -8.166 -5.012 -2.334 1.00 0.00 C ATOM 680 O PHE B 25 -7.942 -4.967 -1.139 1.00 0.00 O ATOM 681 CB PHE B 25 -9.355 -7.215 -2.233 1.00 0.00 C ATOM 682 CG PHE B 25 -10.746 -6.626 -2.288 1.00 0.00 C ATOM 683 CD1 PHE B 25 -11.558 -6.837 -3.413 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.224 -5.867 -1.212 1.00 0.00 C ATOM 685 CE1 PHE B 25 -12.849 -6.289 -3.457 1.00 0.00 C ATOM 686 CE2 PHE B 25 -12.513 -5.321 -1.257 1.00 0.00 C ATOM 687 CZ PHE B 25 -13.325 -5.531 -2.379 1.00 0.00 C ATOM 0 H PHE B 25 -6.434 -6.926 -2.434 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.823 -6.157 -4.036 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.365 -8.232 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.015 -7.274 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.190 -7.420 -4.244 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.598 -5.703 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.476 -6.451 -4.322 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.881 -4.738 -0.426 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.318 -5.108 -2.413 1.00 0.00 H new ATOM 697 N TYR B 26 -8.224 -3.925 -3.058 1.00 0.00 N ATOM 698 CA TYR B 26 -8.016 -2.583 -2.433 1.00 0.00 C ATOM 699 C TYR B 26 -9.227 -1.701 -2.733 1.00 0.00 C ATOM 700 O TYR B 26 -10.327 -2.184 -2.915 1.00 0.00 O ATOM 701 CB TYR B 26 -6.755 -1.937 -3.018 1.00 0.00 C ATOM 702 CG TYR B 26 -7.024 -1.484 -4.432 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.174 -2.430 -5.453 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.125 -0.118 -4.723 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.428 -2.012 -6.764 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.377 0.301 -6.033 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.530 -0.646 -7.056 1.00 0.00 C ATOM 708 OH TYR B 26 -7.793 -0.234 -8.348 1.00 0.00 O ATOM 0 H TYR B 26 -8.408 -3.908 -4.061 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.898 -2.692 -1.355 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.452 -1.088 -2.405 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.930 -2.650 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.094 -3.483 -5.229 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.008 0.612 -3.936 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.545 -2.743 -7.551 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.454 1.355 -6.257 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.583 0.719 -8.436 1.00 0.00 H new ATOM 718 N THR B 27 -9.039 -0.412 -2.789 1.00 0.00 N ATOM 719 CA THR B 27 -10.191 0.482 -3.083 1.00 0.00 C ATOM 720 C THR B 27 -9.708 1.790 -3.710 1.00 0.00 C ATOM 721 O THR B 27 -8.527 2.040 -3.830 1.00 0.00 O ATOM 722 CB THR B 27 -10.938 0.789 -1.790 1.00 0.00 C ATOM 723 OG1 THR B 27 -10.467 -0.064 -0.757 1.00 0.00 O ATOM 724 CG2 THR B 27 -12.426 0.554 -2.017 1.00 0.00 C ATOM 0 H THR B 27 -8.145 0.057 -2.645 1.00 0.00 H new ATOM 0 HA THR B 27 -10.855 -0.022 -3.786 1.00 0.00 H new ATOM 0 HB THR B 27 -10.770 1.826 -1.498 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.946 0.134 0.075 1.00 0.00 H new ATOM 0 HG21 THR B 27 -12.973 0.770 -1.099 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.780 1.209 -2.813 1.00 0.00 H new ATOM 0 HG23 THR B 27 -12.591 -0.485 -2.301 1.00 0.00 H new