USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 49 THR OG1 : rot -143:sc= 1.32 USER MOD Set 1.2: A 51 GLN : amide:sc= -0.551! K(o=0.77!,f=1.9) USER MOD Set 2.1: A 10 GLN : amide:sc= 0.294 K(o=0.58,f=-1.6) USER MOD Set 2.2: A 61 LYS NZ :NH3+ 150:sc= 0.281 (180deg=-0.00338) USER MOD Single : A 8 SER OG : rot 110:sc= -0.882 USER MOD Single : A 9 TYR OH : rot -140:sc= 0.273 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 70:sc= 0.998 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.051) USER MOD Single : A 19 ASN : amide:sc= -0.24! X(o=-0.24!,f=-0.0062) USER MOD Single : A 34 MET CE :methyl -124:sc= -1.24 (180deg=-2.46!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 CYS SG : rot 180:sc= -0.012 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 31:sc= 1.31 USER MOD Single : A 50 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.019) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -0.922 K(o=-0.92,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -9.878 -7.466 -0.610 1.00 0.00 N ATOM 94 CA PHE A 7 -8.740 -7.906 0.168 1.00 0.00 C ATOM 95 C PHE A 7 -8.121 -6.683 0.810 1.00 0.00 C ATOM 96 O PHE A 7 -7.552 -5.842 0.126 1.00 0.00 O ATOM 97 CB PHE A 7 -7.713 -8.612 -0.719 1.00 0.00 C ATOM 98 CG PHE A 7 -7.053 -9.782 -0.050 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.309 -9.613 1.105 1.00 0.00 C ATOM 100 CD2 PHE A 7 -7.191 -11.057 -0.571 1.00 0.00 C ATOM 101 CE1 PHE A 7 -5.714 -10.692 1.727 1.00 0.00 C ATOM 102 CE2 PHE A 7 -6.601 -12.140 0.048 1.00 0.00 C ATOM 103 CZ PHE A 7 -5.860 -11.957 1.198 1.00 0.00 C ATOM 0 HA PHE A 7 -9.062 -8.619 0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.204 -8.953 -1.630 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.948 -7.895 -1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.193 -8.625 1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.767 -11.206 -1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.135 -10.546 2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.719 -13.130 -0.367 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.395 -12.803 1.683 1.00 0.00 H new ATOM 113 N SER A 8 -8.237 -6.565 2.108 1.00 0.00 N ATOM 114 CA SER A 8 -7.823 -5.345 2.763 1.00 0.00 C ATOM 115 C SER A 8 -6.674 -5.580 3.730 1.00 0.00 C ATOM 116 O SER A 8 -6.603 -6.606 4.412 1.00 0.00 O ATOM 117 CB SER A 8 -9.009 -4.716 3.490 1.00 0.00 C ATOM 118 OG SER A 8 -8.687 -3.431 3.971 1.00 0.00 O ATOM 0 H SER A 8 -8.609 -7.286 2.727 1.00 0.00 H new ATOM 0 HA SER A 8 -7.464 -4.661 1.994 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.861 -4.651 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.310 -5.354 4.321 1.00 0.00 H new ATOM 0 HG SER A 8 -9.175 -2.756 3.454 1.00 0.00 H new ATOM 124 N TYR A 9 -5.764 -4.621 3.763 1.00 0.00 N ATOM 125 CA TYR A 9 -4.685 -4.614 4.731 1.00 0.00 C ATOM 126 C TYR A 9 -4.711 -3.298 5.484 1.00 0.00 C ATOM 127 O TYR A 9 -5.254 -2.307 4.998 1.00 0.00 O ATOM 128 CB TYR A 9 -3.314 -4.743 4.065 1.00 0.00 C ATOM 129 CG TYR A 9 -3.168 -5.885 3.090 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.594 -7.170 3.388 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.589 -5.658 1.859 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.446 -8.197 2.476 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.434 -6.671 0.942 1.00 0.00 C ATOM 134 CZ TYR A 9 -2.862 -7.940 1.252 1.00 0.00 C ATOM 135 OH TYR A 9 -2.707 -8.954 0.336 1.00 0.00 O ATOM 0 H TYR A 9 -5.754 -3.829 3.121 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.832 -5.466 5.395 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.095 -3.812 3.542 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.560 -4.856 4.844 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.048 -7.371 4.347 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.250 -4.663 1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.785 -9.193 2.719 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.978 -6.471 -0.017 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.836 -8.867 -0.104 1.00 0.00 H new ATOM 145 N GLN A 10 -4.122 -3.284 6.657 1.00 0.00 N ATOM 146 CA GLN A 10 -3.942 -2.047 7.387 1.00 0.00 C ATOM 147 C GLN A 10 -2.462 -1.701 7.387 1.00 0.00 C ATOM 148 O GLN A 10 -1.622 -2.567 7.591 1.00 0.00 O ATOM 149 CB GLN A 10 -4.467 -2.179 8.810 1.00 0.00 C ATOM 150 CG GLN A 10 -4.527 -0.851 9.539 1.00 0.00 C ATOM 151 CD GLN A 10 -4.965 -1.001 10.981 1.00 0.00 C ATOM 152 OE1 GLN A 10 -4.727 -2.035 11.605 1.00 0.00 O ATOM 153 NE2 GLN A 10 -5.594 0.029 11.520 1.00 0.00 N ATOM 0 H GLN A 10 -3.759 -4.113 7.127 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.507 -1.249 6.905 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.463 -2.620 8.785 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.828 -2.865 9.366 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.545 -0.378 9.508 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.217 -0.186 9.020 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.770 0.866 10.965 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.903 -0.014 12.491 1.00 0.00 H new ATOM 162 N ALA A 11 -2.145 -0.450 7.144 1.00 0.00 N ATOM 163 CA ALA A 11 -0.766 -0.024 6.996 1.00 0.00 C ATOM 164 C ALA A 11 -0.022 -0.073 8.321 1.00 0.00 C ATOM 165 O ALA A 11 -0.545 0.318 9.361 1.00 0.00 O ATOM 166 CB ALA A 11 -0.726 1.374 6.426 1.00 0.00 C ATOM 0 H ALA A 11 -2.829 0.300 7.043 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.268 -0.712 6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.311 1.692 6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.214 1.384 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.245 2.056 7.099 1.00 0.00 H new ATOM 172 N LEU A 12 1.199 -0.575 8.254 1.00 0.00 N ATOM 173 CA LEU A 12 2.065 -0.709 9.413 1.00 0.00 C ATOM 174 C LEU A 12 2.874 0.560 9.634 1.00 0.00 C ATOM 175 O LEU A 12 3.164 0.935 10.768 1.00 0.00 O ATOM 176 CB LEU A 12 3.024 -1.879 9.200 1.00 0.00 C ATOM 177 CG LEU A 12 2.409 -3.263 9.344 1.00 0.00 C ATOM 178 CD1 LEU A 12 3.073 -4.235 8.391 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.544 -3.755 10.775 1.00 0.00 C ATOM 0 H LEU A 12 1.621 -0.904 7.386 1.00 0.00 H new ATOM 0 HA LEU A 12 1.441 -0.887 10.289 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.457 -1.795 8.203 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.844 -1.789 9.912 1.00 0.00 H new ATOM 0 HG LEU A 12 1.349 -3.199 9.096 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.623 -5.221 8.505 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.937 -3.890 7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.138 -4.294 8.615 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.099 -4.746 10.862 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.599 -3.805 11.044 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.031 -3.067 11.446 1.00 0.00 H new ATOM 191 N TYR A 13 3.242 1.210 8.536 1.00 0.00 N ATOM 192 CA TYR A 13 4.131 2.367 8.585 1.00 0.00 C ATOM 193 C TYR A 13 3.695 3.396 7.551 1.00 0.00 C ATOM 194 O TYR A 13 2.889 3.096 6.669 1.00 0.00 O ATOM 195 CB TYR A 13 5.583 1.950 8.299 1.00 0.00 C ATOM 196 CG TYR A 13 6.053 0.743 9.082 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.492 0.858 10.397 1.00 0.00 C ATOM 198 CD2 TYR A 13 6.044 -0.518 8.504 1.00 0.00 C ATOM 199 CE1 TYR A 13 6.908 -0.254 11.108 1.00 0.00 C ATOM 200 CE2 TYR A 13 6.455 -1.630 9.208 1.00 0.00 C ATOM 201 CZ TYR A 13 6.885 -1.496 10.509 1.00 0.00 C ATOM 202 OH TYR A 13 7.291 -2.611 11.208 1.00 0.00 O ATOM 0 H TYR A 13 2.937 0.955 7.597 1.00 0.00 H new ATOM 0 HA TYR A 13 4.076 2.798 9.585 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.685 1.739 7.234 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.240 2.791 8.522 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.508 1.829 10.870 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.709 -0.631 7.484 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.249 -0.150 12.127 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.440 -2.603 8.740 1.00 0.00 H new ATOM 0 HH TYR A 13 7.210 -3.403 10.636 1.00 0.00 H new ATOM 212 N SER A 14 4.231 4.602 7.659 1.00 0.00 N ATOM 213 CA SER A 14 3.953 5.643 6.685 1.00 0.00 C ATOM 214 C SER A 14 5.038 5.655 5.604 1.00 0.00 C ATOM 215 O SER A 14 6.210 5.905 5.895 1.00 0.00 O ATOM 216 CB SER A 14 3.875 7.010 7.368 1.00 0.00 C ATOM 217 OG SER A 14 2.837 7.043 8.336 1.00 0.00 O ATOM 0 H SER A 14 4.860 4.883 8.411 1.00 0.00 H new ATOM 0 HA SER A 14 2.990 5.434 6.219 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.828 7.235 7.846 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.703 7.784 6.620 1.00 0.00 H new ATOM 0 HG SER A 14 3.082 6.478 9.098 1.00 0.00 H new ATOM 223 N TYR A 15 4.648 5.381 4.367 1.00 0.00 N ATOM 224 CA TYR A 15 5.593 5.323 3.257 1.00 0.00 C ATOM 225 C TYR A 15 5.286 6.397 2.229 1.00 0.00 C ATOM 226 O TYR A 15 4.142 6.565 1.804 1.00 0.00 O ATOM 227 CB TYR A 15 5.571 3.945 2.589 1.00 0.00 C ATOM 228 CG TYR A 15 6.514 3.819 1.415 1.00 0.00 C ATOM 229 CD1 TYR A 15 7.862 3.544 1.603 1.00 0.00 C ATOM 230 CD2 TYR A 15 6.052 3.973 0.117 1.00 0.00 C ATOM 231 CE1 TYR A 15 8.723 3.428 0.527 1.00 0.00 C ATOM 232 CE2 TYR A 15 6.903 3.859 -0.961 1.00 0.00 C ATOM 233 CZ TYR A 15 8.235 3.587 -0.753 1.00 0.00 C ATOM 234 OH TYR A 15 9.083 3.476 -1.831 1.00 0.00 O ATOM 0 H TYR A 15 3.680 5.194 4.105 1.00 0.00 H new ATOM 0 HA TYR A 15 6.589 5.499 3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.827 3.188 3.331 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.557 3.731 2.252 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.244 3.419 2.605 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.007 4.186 -0.052 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.769 3.215 0.688 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.525 3.983 -1.965 1.00 0.00 H new ATOM 0 HH TYR A 15 8.579 3.615 -2.660 1.00 0.00 H new ATOM 244 N ILE A 16 6.326 7.110 1.841 1.00 0.00 N ATOM 245 CA ILE A 16 6.226 8.144 0.830 1.00 0.00 C ATOM 246 C ILE A 16 6.595 7.570 -0.534 1.00 0.00 C ATOM 247 O ILE A 16 7.757 7.243 -0.785 1.00 0.00 O ATOM 248 CB ILE A 16 7.152 9.332 1.164 1.00 0.00 C ATOM 249 CG1 ILE A 16 6.756 9.957 2.504 1.00 0.00 C ATOM 250 CG2 ILE A 16 7.127 10.380 0.059 1.00 0.00 C ATOM 251 CD1 ILE A 16 5.333 10.471 2.543 1.00 0.00 C ATOM 0 H ILE A 16 7.266 6.988 2.219 1.00 0.00 H new ATOM 0 HA ILE A 16 5.198 8.505 0.808 1.00 0.00 H new ATOM 0 HB ILE A 16 8.171 8.952 1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.886 9.216 3.292 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.436 10.780 2.725 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.789 11.204 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.462 9.931 -0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.111 10.756 -0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.127 10.899 3.524 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.202 11.237 1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.644 9.648 2.355 1.00 0.00 H new ATOM 263 N PRO A 17 5.601 7.425 -1.422 1.00 0.00 N ATOM 264 CA PRO A 17 5.798 6.851 -2.758 1.00 0.00 C ATOM 265 C PRO A 17 6.832 7.612 -3.571 1.00 0.00 C ATOM 266 O PRO A 17 6.929 8.837 -3.490 1.00 0.00 O ATOM 267 CB PRO A 17 4.418 6.976 -3.411 1.00 0.00 C ATOM 268 CG PRO A 17 3.466 7.077 -2.273 1.00 0.00 C ATOM 269 CD PRO A 17 4.201 7.816 -1.197 1.00 0.00 C ATOM 0 HA PRO A 17 6.171 5.828 -2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.362 7.856 -4.052 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.197 6.111 -4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.561 7.609 -2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.159 6.089 -1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.065 8.894 -1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.857 7.529 -0.203 1.00 0.00 H new ATOM 277 N GLN A 18 7.602 6.878 -4.353 1.00 0.00 N ATOM 278 CA GLN A 18 8.643 7.470 -5.169 1.00 0.00 C ATOM 279 C GLN A 18 8.200 7.492 -6.618 1.00 0.00 C ATOM 280 O GLN A 18 8.876 8.031 -7.494 1.00 0.00 O ATOM 281 CB GLN A 18 9.948 6.687 -5.011 1.00 0.00 C ATOM 282 CG GLN A 18 10.459 6.646 -3.578 1.00 0.00 C ATOM 283 CD GLN A 18 10.818 8.022 -3.044 1.00 0.00 C ATOM 284 OE1 GLN A 18 11.951 8.481 -3.185 1.00 0.00 O ATOM 285 NE2 GLN A 18 9.861 8.682 -2.414 1.00 0.00 N ATOM 0 H GLN A 18 7.524 5.865 -4.440 1.00 0.00 H new ATOM 0 HA GLN A 18 8.821 8.494 -4.841 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.796 5.667 -5.364 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.711 7.134 -5.648 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.698 6.200 -2.938 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.336 6.001 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.934 8.268 -2.318 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.050 9.606 -2.024 1.00 0.00 H new ATOM 294 N ASN A 19 7.049 6.896 -6.849 1.00 0.00 N ATOM 295 CA ASN A 19 6.464 6.830 -8.172 1.00 0.00 C ATOM 296 C ASN A 19 5.116 7.528 -8.175 1.00 0.00 C ATOM 297 O ASN A 19 4.450 7.621 -7.144 1.00 0.00 O ATOM 298 CB ASN A 19 6.285 5.373 -8.589 1.00 0.00 C ATOM 299 CG ASN A 19 7.601 4.635 -8.720 1.00 0.00 C ATOM 300 OD1 ASN A 19 8.216 4.620 -9.783 1.00 0.00 O ATOM 301 ND2 ASN A 19 8.043 4.023 -7.634 1.00 0.00 N ATOM 0 H ASN A 19 6.492 6.443 -6.124 1.00 0.00 H new ATOM 0 HA ASN A 19 7.129 7.327 -8.878 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.660 4.864 -7.856 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.756 5.335 -9.541 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.926 3.514 -7.659 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.501 4.060 -6.771 1.00 0.00 H new ATOM 308 N ASP A 20 4.717 7.998 -9.346 1.00 0.00 N ATOM 309 CA ASP A 20 3.448 8.703 -9.514 1.00 0.00 C ATOM 310 C ASP A 20 2.297 7.703 -9.620 1.00 0.00 C ATOM 311 O ASP A 20 1.125 8.071 -9.704 1.00 0.00 O ATOM 312 CB ASP A 20 3.518 9.580 -10.771 1.00 0.00 C ATOM 313 CG ASP A 20 2.284 10.433 -10.975 1.00 0.00 C ATOM 314 OD1 ASP A 20 2.066 11.370 -10.180 1.00 0.00 O ATOM 315 OD2 ASP A 20 1.540 10.188 -11.948 1.00 0.00 O ATOM 0 H ASP A 20 5.258 7.904 -10.206 1.00 0.00 H new ATOM 0 HA ASP A 20 3.267 9.337 -8.646 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.392 10.228 -10.706 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.659 8.942 -11.643 1.00 0.00 H new ATOM 320 N ASP A 21 2.659 6.429 -9.598 1.00 0.00 N ATOM 321 CA ASP A 21 1.704 5.339 -9.751 1.00 0.00 C ATOM 322 C ASP A 21 1.463 4.629 -8.417 1.00 0.00 C ATOM 323 O ASP A 21 0.591 3.770 -8.300 1.00 0.00 O ATOM 324 CB ASP A 21 2.251 4.354 -10.779 1.00 0.00 C ATOM 325 CG ASP A 21 1.284 3.240 -11.121 1.00 0.00 C ATOM 326 OD1 ASP A 21 0.193 3.537 -11.649 1.00 0.00 O ATOM 327 OD2 ASP A 21 1.628 2.059 -10.897 1.00 0.00 O ATOM 0 H ASP A 21 3.623 6.120 -9.474 1.00 0.00 H new ATOM 0 HA ASP A 21 0.749 5.742 -10.088 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.506 4.896 -11.690 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.175 3.919 -10.398 1.00 0.00 H new ATOM 332 N GLU A 22 2.219 5.019 -7.400 1.00 0.00 N ATOM 333 CA GLU A 22 2.149 4.350 -6.104 1.00 0.00 C ATOM 334 C GLU A 22 1.145 5.011 -5.169 1.00 0.00 C ATOM 335 O GLU A 22 0.704 6.140 -5.391 1.00 0.00 O ATOM 336 CB GLU A 22 3.518 4.322 -5.423 1.00 0.00 C ATOM 337 CG GLU A 22 4.472 3.287 -5.985 1.00 0.00 C ATOM 338 CD GLU A 22 5.862 3.394 -5.383 1.00 0.00 C ATOM 339 OE1 GLU A 22 6.446 4.501 -5.413 1.00 0.00 O ATOM 340 OE2 GLU A 22 6.387 2.371 -4.894 1.00 0.00 O ATOM 0 H GLU A 22 2.885 5.790 -7.444 1.00 0.00 H new ATOM 0 HA GLU A 22 1.818 3.331 -6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.976 5.307 -5.512 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.378 4.131 -4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.074 2.290 -5.798 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.537 3.406 -7.067 1.00 0.00 H new ATOM 347 N LEU A 23 0.803 4.280 -4.119 1.00 0.00 N ATOM 348 CA LEU A 23 -0.178 4.719 -3.143 1.00 0.00 C ATOM 349 C LEU A 23 0.532 5.203 -1.888 1.00 0.00 C ATOM 350 O LEU A 23 1.518 4.606 -1.451 1.00 0.00 O ATOM 351 CB LEU A 23 -1.144 3.566 -2.806 1.00 0.00 C ATOM 352 CG LEU A 23 -2.491 3.970 -2.179 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.339 4.308 -0.709 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.080 5.145 -2.934 1.00 0.00 C ATOM 0 H LEU A 23 1.201 3.362 -3.921 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.758 5.542 -3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.345 3.009 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.638 2.884 -2.122 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.169 3.120 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.309 4.589 -0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.956 3.439 -0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.643 5.139 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.033 5.425 -2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.393 5.990 -2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.238 4.866 -3.976 1.00 0.00 H new ATOM 366 N GLU A 24 0.020 6.283 -1.315 1.00 0.00 N ATOM 367 CA GLU A 24 0.589 6.850 -0.109 1.00 0.00 C ATOM 368 C GLU A 24 0.200 6.035 1.105 1.00 0.00 C ATOM 369 O GLU A 24 -0.959 6.022 1.517 1.00 0.00 O ATOM 370 CB GLU A 24 0.128 8.287 0.081 1.00 0.00 C ATOM 371 CG GLU A 24 1.202 9.300 -0.230 1.00 0.00 C ATOM 372 CD GLU A 24 0.802 10.700 0.183 1.00 0.00 C ATOM 373 OE1 GLU A 24 0.782 10.980 1.400 1.00 0.00 O ATOM 374 OE2 GLU A 24 0.490 11.524 -0.701 1.00 0.00 O ATOM 0 H GLU A 24 -0.794 6.784 -1.672 1.00 0.00 H new ATOM 0 HA GLU A 24 1.673 6.833 -0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.735 8.473 -0.559 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.204 8.423 1.110 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.122 9.021 0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.415 9.285 -1.299 1.00 0.00 H new ATOM 381 N LEU A 25 1.177 5.369 1.676 1.00 0.00 N ATOM 382 CA LEU A 25 0.935 4.527 2.824 1.00 0.00 C ATOM 383 C LEU A 25 1.135 5.339 4.082 1.00 0.00 C ATOM 384 O LEU A 25 2.127 6.046 4.219 1.00 0.00 O ATOM 385 CB LEU A 25 1.869 3.321 2.818 1.00 0.00 C ATOM 386 CG LEU A 25 1.774 2.443 1.572 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.852 1.373 1.594 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.394 1.813 1.476 1.00 0.00 C ATOM 0 H LEU A 25 2.148 5.394 1.364 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.089 4.156 2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.895 3.674 2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.654 2.709 3.694 1.00 0.00 H new ATOM 0 HG LEU A 25 1.930 3.067 0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.770 0.756 0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.834 1.846 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.726 0.748 2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.340 1.190 0.583 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.212 1.200 2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.361 2.597 1.417 1.00 0.00 H new ATOM 400 N ARG A 26 0.186 5.272 4.982 1.00 0.00 N ATOM 401 CA ARG A 26 0.291 6.007 6.224 1.00 0.00 C ATOM 402 C ARG A 26 -0.056 5.096 7.382 1.00 0.00 C ATOM 403 O ARG A 26 -0.980 4.288 7.296 1.00 0.00 O ATOM 404 CB ARG A 26 -0.632 7.224 6.192 1.00 0.00 C ATOM 405 CG ARG A 26 -0.451 8.072 4.944 1.00 0.00 C ATOM 406 CD ARG A 26 -1.287 9.331 5.000 1.00 0.00 C ATOM 407 NE ARG A 26 -1.016 10.207 3.860 1.00 0.00 N ATOM 408 CZ ARG A 26 -1.710 11.310 3.582 1.00 0.00 C ATOM 409 NH1 ARG A 26 -2.690 11.709 4.384 1.00 0.00 N ATOM 410 NH2 ARG A 26 -1.400 12.024 2.509 1.00 0.00 N ATOM 0 H ARG A 26 -0.666 4.720 4.882 1.00 0.00 H new ATOM 0 HA ARG A 26 1.314 6.361 6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.668 6.890 6.251 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.445 7.838 7.073 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.600 8.337 4.833 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.727 7.490 4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.344 9.066 5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.080 9.865 5.927 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.247 9.957 3.238 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.916 11.170 5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.217 12.554 4.164 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.635 11.728 1.903 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.927 12.870 2.289 1.00 0.00 H new ATOM 424 N ASP A 27 0.693 5.249 8.457 1.00 0.00 N ATOM 425 CA ASP A 27 0.569 4.393 9.634 1.00 0.00 C ATOM 426 C ASP A 27 -0.867 4.326 10.147 1.00 0.00 C ATOM 427 O ASP A 27 -1.413 5.310 10.649 1.00 0.00 O ATOM 428 CB ASP A 27 1.505 4.881 10.743 1.00 0.00 C ATOM 429 CG ASP A 27 1.207 4.237 12.085 1.00 0.00 C ATOM 430 OD1 ASP A 27 1.170 2.993 12.166 1.00 0.00 O ATOM 431 OD2 ASP A 27 0.991 4.984 13.064 1.00 0.00 O ATOM 0 H ASP A 27 1.408 5.971 8.545 1.00 0.00 H new ATOM 0 HA ASP A 27 0.855 3.385 9.336 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.536 4.667 10.463 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.418 5.963 10.836 1.00 0.00 H new ATOM 436 N GLY A 28 -1.473 3.156 9.993 1.00 0.00 N ATOM 437 CA GLY A 28 -2.796 2.921 10.527 1.00 0.00 C ATOM 438 C GLY A 28 -3.898 3.022 9.491 1.00 0.00 C ATOM 439 O GLY A 28 -5.053 2.719 9.786 1.00 0.00 O ATOM 0 H GLY A 28 -1.065 2.360 9.503 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.825 1.930 10.980 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.990 3.640 11.322 1.00 0.00 H new ATOM 443 N ASP A 29 -3.555 3.438 8.277 1.00 0.00 N ATOM 444 CA ASP A 29 -4.547 3.543 7.209 1.00 0.00 C ATOM 445 C ASP A 29 -4.829 2.175 6.612 1.00 0.00 C ATOM 446 O ASP A 29 -3.972 1.303 6.614 1.00 0.00 O ATOM 447 CB ASP A 29 -4.088 4.496 6.106 1.00 0.00 C ATOM 448 CG ASP A 29 -5.176 4.713 5.069 1.00 0.00 C ATOM 449 OD1 ASP A 29 -6.369 4.711 5.455 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.852 4.875 3.876 1.00 0.00 O ATOM 0 H ASP A 29 -2.608 3.706 8.008 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.459 3.944 7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.806 5.453 6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.198 4.093 5.622 1.00 0.00 H new ATOM 455 N ILE A 30 -6.036 1.988 6.121 1.00 0.00 N ATOM 456 CA ILE A 30 -6.428 0.727 5.527 1.00 0.00 C ATOM 457 C ILE A 30 -6.421 0.829 4.010 1.00 0.00 C ATOM 458 O ILE A 30 -6.854 1.824 3.442 1.00 0.00 O ATOM 459 CB ILE A 30 -7.825 0.290 6.024 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.740 -0.211 7.463 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.431 -0.778 5.135 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.700 0.888 8.501 1.00 0.00 C ATOM 0 H ILE A 30 -6.768 2.699 6.122 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.704 -0.028 5.833 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.476 1.163 5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.597 -0.853 7.663 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.848 -0.828 7.569 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.412 -1.057 5.519 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.535 -0.392 4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.783 -1.654 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.640 0.447 9.496 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.827 1.518 8.330 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.604 1.492 8.426 1.00 0.00 H new ATOM 474 N VAL A 31 -5.912 -0.195 3.360 1.00 0.00 N ATOM 475 CA VAL A 31 -5.865 -0.224 1.910 1.00 0.00 C ATOM 476 C VAL A 31 -6.451 -1.526 1.380 1.00 0.00 C ATOM 477 O VAL A 31 -6.029 -2.614 1.774 1.00 0.00 O ATOM 478 CB VAL A 31 -4.424 -0.042 1.379 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.360 -0.296 -0.118 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.915 1.354 1.689 1.00 0.00 C ATOM 0 H VAL A 31 -5.523 -1.022 3.812 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.465 0.612 1.551 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.788 -0.771 1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.336 -0.161 -0.466 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.684 -1.315 -0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.014 0.406 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.900 1.464 1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.563 2.091 1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.917 1.511 2.768 1.00 0.00 H new ATOM 490 N ASP A 32 -7.447 -1.401 0.516 1.00 0.00 N ATOM 491 CA ASP A 32 -8.022 -2.552 -0.175 1.00 0.00 C ATOM 492 C ASP A 32 -7.234 -2.824 -1.437 1.00 0.00 C ATOM 493 O ASP A 32 -7.137 -1.960 -2.304 1.00 0.00 O ATOM 494 CB ASP A 32 -9.476 -2.285 -0.558 1.00 0.00 C ATOM 495 CG ASP A 32 -10.113 -3.440 -1.317 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.454 -4.466 -0.692 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.283 -3.311 -2.548 1.00 0.00 O ATOM 0 H ASP A 32 -7.878 -0.509 0.274 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.981 -3.410 0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.054 -2.089 0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.525 -1.384 -1.170 1.00 0.00 H new ATOM 502 N VAL A 33 -6.671 -4.006 -1.532 1.00 0.00 N ATOM 503 CA VAL A 33 -5.919 -4.392 -2.704 1.00 0.00 C ATOM 504 C VAL A 33 -6.810 -5.156 -3.676 1.00 0.00 C ATOM 505 O VAL A 33 -7.403 -6.177 -3.329 1.00 0.00 O ATOM 506 CB VAL A 33 -4.665 -5.227 -2.334 1.00 0.00 C ATOM 507 CG1 VAL A 33 -4.973 -6.295 -1.300 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.058 -5.850 -3.572 1.00 0.00 C ATOM 0 H VAL A 33 -6.720 -4.721 -0.807 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.569 -3.481 -3.190 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.942 -4.543 -1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.065 -6.854 -1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.347 -5.824 -0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.729 -6.975 -1.693 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.180 -6.432 -3.293 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.790 -6.503 -4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.766 -5.064 -4.269 1.00 0.00 H new ATOM 518 N MET A 34 -6.898 -4.642 -4.896 1.00 0.00 N ATOM 519 CA MET A 34 -7.722 -5.255 -5.920 1.00 0.00 C ATOM 520 C MET A 34 -6.903 -6.262 -6.713 1.00 0.00 C ATOM 521 O MET A 34 -7.404 -7.316 -7.100 1.00 0.00 O ATOM 522 CB MET A 34 -8.302 -4.207 -6.875 1.00 0.00 C ATOM 523 CG MET A 34 -7.273 -3.640 -7.837 1.00 0.00 C ATOM 524 SD MET A 34 -7.994 -2.870 -9.294 1.00 0.00 S ATOM 525 CE MET A 34 -6.619 -3.023 -10.433 1.00 0.00 C ATOM 0 H MET A 34 -6.406 -3.801 -5.197 1.00 0.00 H new ATOM 0 HA MET A 34 -8.549 -5.760 -5.422 1.00 0.00 H new ATOM 0 HB2 MET A 34 -9.115 -4.655 -7.446 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.733 -3.393 -6.292 1.00 0.00 H new ATOM 0 HG2 MET A 34 -6.664 -2.904 -7.312 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.604 -4.440 -8.153 1.00 0.00 H new ATOM 0 HE1 MET A 34 -6.355 -2.038 -10.819 1.00 0.00 H new ATOM 0 HE2 MET A 34 -5.762 -3.451 -9.913 1.00 0.00 H new ATOM 0 HE3 MET A 34 -6.903 -3.673 -11.261 1.00 0.00 H new ATOM 535 N GLU A 35 -5.635 -5.935 -6.951 1.00 0.00 N ATOM 536 CA GLU A 35 -4.783 -6.790 -7.744 1.00 0.00 C ATOM 537 C GLU A 35 -3.494 -7.085 -7.010 1.00 0.00 C ATOM 538 O GLU A 35 -2.829 -6.187 -6.490 1.00 0.00 O ATOM 539 CB GLU A 35 -4.485 -6.156 -9.097 1.00 0.00 C ATOM 540 CG GLU A 35 -3.709 -7.072 -10.020 1.00 0.00 C ATOM 541 CD GLU A 35 -3.310 -6.397 -11.310 1.00 0.00 C ATOM 542 OE1 GLU A 35 -2.410 -5.537 -11.280 1.00 0.00 O ATOM 543 OE2 GLU A 35 -3.893 -6.724 -12.364 1.00 0.00 O ATOM 0 H GLU A 35 -5.185 -5.088 -6.605 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.311 -7.728 -7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.423 -5.876 -9.576 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.919 -5.237 -8.945 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.814 -7.424 -9.507 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.314 -7.950 -10.246 1.00 0.00 H new ATOM 550 N LYS A 36 -3.161 -8.351 -6.967 1.00 0.00 N ATOM 551 CA LYS A 36 -1.951 -8.802 -6.308 1.00 0.00 C ATOM 552 C LYS A 36 -0.873 -9.066 -7.343 1.00 0.00 C ATOM 553 O LYS A 36 -0.963 -10.021 -8.116 1.00 0.00 O ATOM 554 CB LYS A 36 -2.229 -10.057 -5.481 1.00 0.00 C ATOM 555 CG LYS A 36 -3.140 -9.804 -4.289 1.00 0.00 C ATOM 556 CD LYS A 36 -3.410 -11.085 -3.514 1.00 0.00 C ATOM 557 CE LYS A 36 -4.263 -12.056 -4.318 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.405 -13.370 -3.638 1.00 0.00 N ATOM 0 H LYS A 36 -3.715 -9.099 -7.384 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.602 -8.023 -5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.683 -10.813 -6.122 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.283 -10.466 -5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.682 -9.068 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.083 -9.380 -4.634 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.464 -11.560 -3.254 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.914 -10.845 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.250 -11.623 -4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.815 -12.203 -5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.993 -14.000 -4.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.466 -13.796 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.856 -13.234 -2.711 1.00 0.00 H new ATOM 572 N CYS A 37 0.134 -8.206 -7.367 1.00 0.00 N ATOM 573 CA CYS A 37 1.189 -8.290 -8.363 1.00 0.00 C ATOM 574 C CYS A 37 2.068 -9.515 -8.140 1.00 0.00 C ATOM 575 O CYS A 37 1.988 -10.178 -7.105 1.00 0.00 O ATOM 576 CB CYS A 37 2.044 -7.026 -8.337 1.00 0.00 C ATOM 577 SG CYS A 37 1.095 -5.492 -8.491 1.00 0.00 S ATOM 0 H CYS A 37 0.242 -7.438 -6.704 1.00 0.00 H new ATOM 0 HA CYS A 37 0.716 -8.385 -9.340 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.608 -7.000 -7.405 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.771 -7.075 -9.148 1.00 0.00 H new ATOM 0 HG CYS A 37 1.905 -4.476 -8.456 1.00 0.00 H new ATOM 583 N ASP A 38 2.916 -9.793 -9.111 1.00 0.00 N ATOM 584 CA ASP A 38 3.773 -10.965 -9.070 1.00 0.00 C ATOM 585 C ASP A 38 4.927 -10.753 -8.099 1.00 0.00 C ATOM 586 O ASP A 38 5.318 -11.663 -7.364 1.00 0.00 O ATOM 587 CB ASP A 38 4.311 -11.249 -10.473 1.00 0.00 C ATOM 588 CG ASP A 38 5.169 -12.494 -10.544 1.00 0.00 C ATOM 589 OD1 ASP A 38 4.600 -13.599 -10.659 1.00 0.00 O ATOM 590 OD2 ASP A 38 6.412 -12.371 -10.521 1.00 0.00 O ATOM 0 H ASP A 38 3.031 -9.218 -9.946 1.00 0.00 H new ATOM 0 HA ASP A 38 3.190 -11.818 -8.724 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.473 -11.354 -11.162 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.896 -10.393 -10.811 1.00 0.00 H new ATOM 595 N ASP A 39 5.444 -9.536 -8.079 1.00 0.00 N ATOM 596 CA ASP A 39 6.658 -9.219 -7.340 1.00 0.00 C ATOM 597 C ASP A 39 6.422 -9.009 -5.845 1.00 0.00 C ATOM 598 O ASP A 39 7.383 -8.930 -5.075 1.00 0.00 O ATOM 599 CB ASP A 39 7.277 -7.966 -7.941 1.00 0.00 C ATOM 600 CG ASP A 39 6.276 -6.837 -8.026 1.00 0.00 C ATOM 601 OD1 ASP A 39 6.040 -6.167 -7.007 1.00 0.00 O ATOM 602 OD2 ASP A 39 5.702 -6.641 -9.121 1.00 0.00 O ATOM 0 H ASP A 39 5.037 -8.741 -8.572 1.00 0.00 H new ATOM 0 HA ASP A 39 7.327 -10.075 -7.427 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.128 -7.654 -7.336 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.659 -8.190 -8.937 1.00 0.00 H new ATOM 607 N GLY A 40 5.171 -8.932 -5.415 1.00 0.00 N ATOM 608 CA GLY A 40 4.913 -8.870 -3.992 1.00 0.00 C ATOM 609 C GLY A 40 4.272 -7.573 -3.564 1.00 0.00 C ATOM 610 O GLY A 40 3.570 -7.529 -2.554 1.00 0.00 O ATOM 0 H GLY A 40 4.345 -8.912 -6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.265 -9.700 -3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.851 -9.000 -3.452 1.00 0.00 H new ATOM 614 N TRP A 41 4.524 -6.504 -4.305 1.00 0.00 N ATOM 615 CA TRP A 41 3.829 -5.256 -4.057 1.00 0.00 C ATOM 616 C TRP A 41 2.439 -5.380 -4.666 1.00 0.00 C ATOM 617 O TRP A 41 2.249 -6.132 -5.613 1.00 0.00 O ATOM 618 CB TRP A 41 4.579 -4.058 -4.650 1.00 0.00 C ATOM 619 CG TRP A 41 6.063 -4.038 -4.376 1.00 0.00 C ATOM 620 CD1 TRP A 41 7.028 -3.677 -5.272 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.763 -4.386 -3.158 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.270 -3.769 -4.701 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.138 -4.201 -3.411 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.378 -4.829 -1.878 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.117 -4.445 -2.452 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.358 -5.069 -0.934 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.710 -4.873 -1.223 1.00 0.00 C ATOM 0 H TRP A 41 5.196 -6.477 -5.072 1.00 0.00 H new ATOM 0 HA TRP A 41 3.767 -5.076 -2.984 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.423 -4.048 -5.729 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.139 -3.142 -4.256 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.839 -3.363 -6.288 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.152 -3.550 -5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.336 -4.978 -1.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.164 -4.300 -2.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.072 -5.416 0.048 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.448 -5.064 -0.458 1.00 0.00 H new ATOM 638 N PHE A 42 1.462 -4.690 -4.116 1.00 0.00 N ATOM 639 CA PHE A 42 0.085 -4.909 -4.513 1.00 0.00 C ATOM 640 C PHE A 42 -0.569 -3.618 -5.001 1.00 0.00 C ATOM 641 O PHE A 42 -0.032 -2.531 -4.808 1.00 0.00 O ATOM 642 CB PHE A 42 -0.693 -5.495 -3.341 1.00 0.00 C ATOM 643 CG PHE A 42 -0.156 -6.813 -2.838 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.262 -7.805 -3.718 1.00 0.00 C ATOM 645 CD2 PHE A 42 -0.083 -7.063 -1.478 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.740 -9.013 -3.247 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.396 -8.269 -1.003 1.00 0.00 C ATOM 648 CZ PHE A 42 0.809 -9.246 -1.888 1.00 0.00 C ATOM 0 H PHE A 42 1.593 -3.978 -3.398 1.00 0.00 H new ATOM 0 HA PHE A 42 0.072 -5.613 -5.345 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.688 -4.777 -2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.732 -5.630 -3.641 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.213 -7.629 -4.782 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.405 -6.305 -0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.060 -9.775 -3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.448 -8.448 0.061 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.184 -10.189 -1.518 1.00 0.00 H new ATOM 658 N VAL A 43 -1.722 -3.747 -5.646 1.00 0.00 N ATOM 659 CA VAL A 43 -2.467 -2.596 -6.142 1.00 0.00 C ATOM 660 C VAL A 43 -3.734 -2.390 -5.327 1.00 0.00 C ATOM 661 O VAL A 43 -4.554 -3.294 -5.208 1.00 0.00 O ATOM 662 CB VAL A 43 -2.824 -2.765 -7.635 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.089 -2.005 -8.004 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.684 -2.250 -8.467 1.00 0.00 C ATOM 0 H VAL A 43 -2.165 -4.645 -5.839 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.830 -1.718 -6.038 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.000 -3.824 -7.825 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.305 -2.150 -9.062 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.923 -2.377 -7.409 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.946 -0.943 -7.805 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.924 -2.364 -9.524 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.518 -1.196 -8.244 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.781 -2.816 -8.237 1.00 0.00 H new ATOM 674 N GLY A 44 -3.901 -1.188 -4.798 1.00 0.00 N ATOM 675 CA GLY A 44 -4.974 -0.945 -3.852 1.00 0.00 C ATOM 676 C GLY A 44 -5.406 0.503 -3.782 1.00 0.00 C ATOM 677 O GLY A 44 -4.936 1.345 -4.552 1.00 0.00 O ATOM 0 H GLY A 44 -3.316 -0.378 -5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.833 -1.558 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.653 -1.268 -2.861 1.00 0.00 H new ATOM 681 N THR A 45 -6.306 0.786 -2.852 1.00 0.00 N ATOM 682 CA THR A 45 -6.828 2.124 -2.653 1.00 0.00 C ATOM 683 C THR A 45 -6.781 2.499 -1.180 1.00 0.00 C ATOM 684 O THR A 45 -7.072 1.677 -0.310 1.00 0.00 O ATOM 685 CB THR A 45 -8.276 2.221 -3.165 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.304 1.944 -4.568 1.00 0.00 O ATOM 687 CG2 THR A 45 -8.888 3.592 -2.894 1.00 0.00 C ATOM 0 H THR A 45 -6.694 0.091 -2.214 1.00 0.00 H new ATOM 0 HA THR A 45 -6.205 2.818 -3.218 1.00 0.00 H new ATOM 0 HB THR A 45 -8.872 1.485 -2.626 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.226 2.004 -4.895 1.00 0.00 H new ATOM 0 HG21 THR A 45 -9.910 3.615 -3.272 1.00 0.00 H new ATOM 0 HG22 THR A 45 -8.894 3.782 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.298 4.359 -3.395 1.00 0.00 H new ATOM 695 N SER A 46 -6.413 3.738 -0.919 1.00 0.00 N ATOM 696 CA SER A 46 -6.299 4.243 0.438 1.00 0.00 C ATOM 697 C SER A 46 -7.685 4.502 1.029 1.00 0.00 C ATOM 698 O SER A 46 -8.514 5.150 0.403 1.00 0.00 O ATOM 699 CB SER A 46 -5.483 5.539 0.427 1.00 0.00 C ATOM 700 OG SER A 46 -5.452 6.141 1.709 1.00 0.00 O ATOM 0 H SER A 46 -6.185 4.423 -1.639 1.00 0.00 H new ATOM 0 HA SER A 46 -5.796 3.499 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.466 5.327 0.098 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.913 6.235 -0.293 1.00 0.00 H new ATOM 0 HG SER A 46 -5.505 5.446 2.398 1.00 0.00 H new ATOM 706 N ARG A 47 -7.942 3.969 2.214 1.00 0.00 N ATOM 707 CA ARG A 47 -9.204 4.204 2.911 1.00 0.00 C ATOM 708 C ARG A 47 -9.282 5.638 3.441 1.00 0.00 C ATOM 709 O ARG A 47 -10.369 6.197 3.597 1.00 0.00 O ATOM 710 CB ARG A 47 -9.364 3.201 4.059 1.00 0.00 C ATOM 711 CG ARG A 47 -10.656 3.343 4.842 1.00 0.00 C ATOM 712 CD ARG A 47 -10.575 2.587 6.153 1.00 0.00 C ATOM 713 NE ARG A 47 -11.816 2.652 6.921 1.00 0.00 N ATOM 714 CZ ARG A 47 -11.996 3.434 7.986 1.00 0.00 C ATOM 715 NH1 ARG A 47 -11.028 4.250 8.395 1.00 0.00 N ATOM 716 NH2 ARG A 47 -13.147 3.400 8.647 1.00 0.00 N ATOM 0 H ARG A 47 -7.291 3.367 2.718 1.00 0.00 H new ATOM 0 HA ARG A 47 -10.019 4.064 2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -9.309 2.191 3.653 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.524 3.315 4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -10.855 4.397 5.036 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.489 2.965 4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.332 1.544 5.951 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.760 2.994 6.752 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.593 2.062 6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.141 4.280 7.893 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -11.173 4.845 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -13.893 2.776 8.340 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.285 3.998 9.462 1.00 0.00 H new ATOM 730 N ARG A 48 -8.123 6.224 3.718 1.00 0.00 N ATOM 731 CA ARG A 48 -8.056 7.565 4.292 1.00 0.00 C ATOM 732 C ARG A 48 -8.245 8.648 3.229 1.00 0.00 C ATOM 733 O ARG A 48 -9.054 9.561 3.402 1.00 0.00 O ATOM 734 CB ARG A 48 -6.711 7.758 4.998 1.00 0.00 C ATOM 735 CG ARG A 48 -6.562 9.076 5.734 1.00 0.00 C ATOM 736 CD ARG A 48 -5.214 9.138 6.418 1.00 0.00 C ATOM 737 NE ARG A 48 -4.959 10.429 7.055 1.00 0.00 N ATOM 738 CZ ARG A 48 -4.067 10.614 8.031 1.00 0.00 C ATOM 739 NH1 ARG A 48 -3.366 9.589 8.502 1.00 0.00 N ATOM 740 NH2 ARG A 48 -3.879 11.822 8.541 1.00 0.00 N ATOM 0 H ARG A 48 -7.214 5.791 3.554 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.869 7.661 5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.569 6.943 5.708 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.914 7.679 4.259 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.662 9.906 5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.358 9.182 6.471 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.157 8.350 7.169 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.431 8.938 5.686 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.494 11.236 6.735 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -3.508 8.655 8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.686 9.736 9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.416 12.614 8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.197 11.960 9.287 1.00 0.00 H new ATOM 754 N THR A 49 -7.508 8.544 2.132 1.00 0.00 N ATOM 755 CA THR A 49 -7.534 9.583 1.106 1.00 0.00 C ATOM 756 C THR A 49 -8.230 9.117 -0.182 1.00 0.00 C ATOM 757 O THR A 49 -8.530 9.921 -1.066 1.00 0.00 O ATOM 758 CB THR A 49 -6.103 10.114 0.820 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.008 10.694 -0.485 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.064 9.018 0.968 1.00 0.00 C ATOM 0 H THR A 49 -6.889 7.759 1.928 1.00 0.00 H new ATOM 0 HA THR A 49 -8.130 10.407 1.498 1.00 0.00 H new ATOM 0 HB THR A 49 -5.903 10.888 1.560 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.132 10.487 -0.872 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.074 9.425 0.761 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.090 8.627 1.985 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.281 8.214 0.265 1.00 0.00 H new ATOM 768 N LYS A 50 -8.511 7.814 -0.261 1.00 0.00 N ATOM 769 CA LYS A 50 -9.294 7.235 -1.354 1.00 0.00 C ATOM 770 C LYS A 50 -8.583 7.363 -2.694 1.00 0.00 C ATOM 771 O LYS A 50 -9.211 7.626 -3.720 1.00 0.00 O ATOM 772 CB LYS A 50 -10.691 7.860 -1.435 1.00 0.00 C ATOM 773 CG LYS A 50 -11.493 7.779 -0.138 1.00 0.00 C ATOM 774 CD LYS A 50 -11.432 6.398 0.504 1.00 0.00 C ATOM 775 CE LYS A 50 -11.843 5.292 -0.453 1.00 0.00 C ATOM 776 NZ LYS A 50 -13.215 5.487 -0.998 1.00 0.00 N ATOM 0 H LYS A 50 -8.202 7.131 0.431 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.402 6.174 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.592 8.907 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.252 7.364 -2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.114 8.520 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.533 8.035 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.418 6.210 0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.083 6.378 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.132 5.247 -1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.794 4.333 0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.479 4.664 -1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.889 5.588 -0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.237 6.345 -1.585 1.00 0.00 H new ATOM 790 N GLN A 51 -7.274 7.161 -2.681 1.00 0.00 N ATOM 791 CA GLN A 51 -6.489 7.194 -3.905 1.00 0.00 C ATOM 792 C GLN A 51 -6.137 5.784 -4.345 1.00 0.00 C ATOM 793 O GLN A 51 -6.054 4.875 -3.522 1.00 0.00 O ATOM 794 CB GLN A 51 -5.224 8.038 -3.736 1.00 0.00 C ATOM 795 CG GLN A 51 -4.586 7.968 -2.365 1.00 0.00 C ATOM 796 CD GLN A 51 -3.463 8.975 -2.208 1.00 0.00 C ATOM 797 OE1 GLN A 51 -3.677 10.085 -1.726 1.00 0.00 O ATOM 798 NE2 GLN A 51 -2.271 8.615 -2.658 1.00 0.00 N ATOM 0 H GLN A 51 -6.734 6.973 -1.837 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.096 7.662 -4.680 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.491 7.720 -4.478 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.467 9.078 -3.954 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.344 8.149 -1.603 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.198 6.963 -2.197 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.134 7.684 -3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.490 9.269 -2.611 1.00 0.00 H new ATOM 807 N PHE A 52 -5.941 5.615 -5.643 1.00 0.00 N ATOM 808 CA PHE A 52 -5.680 4.307 -6.224 1.00 0.00 C ATOM 809 C PHE A 52 -4.281 4.247 -6.842 1.00 0.00 C ATOM 810 O PHE A 52 -3.797 5.232 -7.406 1.00 0.00 O ATOM 811 CB PHE A 52 -6.760 4.009 -7.272 1.00 0.00 C ATOM 812 CG PHE A 52 -6.518 2.785 -8.108 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.524 1.520 -7.541 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.294 2.904 -9.471 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.308 0.401 -8.316 1.00 0.00 C ATOM 816 CE2 PHE A 52 -6.079 1.784 -10.251 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.087 0.531 -9.672 1.00 0.00 C ATOM 0 H PHE A 52 -5.958 6.377 -6.321 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.715 3.549 -5.441 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.717 3.898 -6.763 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.849 4.870 -7.934 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.700 1.410 -6.481 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.287 3.883 -9.928 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.312 -0.579 -7.862 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.905 1.889 -11.312 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.921 -0.346 -10.279 1.00 0.00 H new ATOM 827 N GLY A 53 -3.634 3.093 -6.704 1.00 0.00 N ATOM 828 CA GLY A 53 -2.332 2.875 -7.303 1.00 0.00 C ATOM 829 C GLY A 53 -1.708 1.590 -6.819 1.00 0.00 C ATOM 830 O GLY A 53 -2.406 0.683 -6.363 1.00 0.00 O ATOM 0 H GLY A 53 -3.996 2.296 -6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.430 2.847 -8.388 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.676 3.712 -7.064 1.00 0.00 H new ATOM 834 N THR A 54 -0.397 1.523 -6.898 1.00 0.00 N ATOM 835 CA THR A 54 0.338 0.371 -6.423 1.00 0.00 C ATOM 836 C THR A 54 1.038 0.713 -5.119 1.00 0.00 C ATOM 837 O THR A 54 1.614 1.782 -4.969 1.00 0.00 O ATOM 838 CB THR A 54 1.374 -0.102 -7.463 1.00 0.00 C ATOM 839 OG1 THR A 54 2.178 -1.171 -6.940 1.00 0.00 O ATOM 840 CG2 THR A 54 2.268 1.048 -7.905 1.00 0.00 C ATOM 0 H THR A 54 0.187 2.261 -7.291 1.00 0.00 H new ATOM 0 HA THR A 54 -0.371 -0.441 -6.259 1.00 0.00 H new ATOM 0 HB THR A 54 0.824 -0.470 -8.329 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.826 -1.455 -7.618 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.989 0.687 -8.638 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.657 1.832 -8.352 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.798 1.449 -7.041 1.00 0.00 H new ATOM 848 N PHE A 55 0.972 -0.185 -4.170 1.00 0.00 N ATOM 849 CA PHE A 55 1.589 0.043 -2.886 1.00 0.00 C ATOM 850 C PHE A 55 2.392 -1.176 -2.474 1.00 0.00 C ATOM 851 O PHE A 55 1.984 -2.314 -2.710 1.00 0.00 O ATOM 852 CB PHE A 55 0.531 0.371 -1.825 1.00 0.00 C ATOM 853 CG PHE A 55 -0.355 -0.792 -1.458 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.351 -1.216 -2.318 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.187 -1.460 -0.254 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.164 -2.285 -1.990 1.00 0.00 C ATOM 857 CE2 PHE A 55 -0.996 -2.529 0.082 1.00 0.00 C ATOM 858 CZ PHE A 55 -1.986 -2.944 -0.789 1.00 0.00 C ATOM 0 H PHE A 55 0.497 -1.083 -4.261 1.00 0.00 H new ATOM 0 HA PHE A 55 2.261 0.897 -2.970 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.033 0.729 -0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.092 1.188 -2.189 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.496 -0.705 -3.259 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.586 -1.141 0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.938 -2.605 -2.672 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.855 -3.039 1.023 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.618 -3.781 -0.531 1.00 0.00 H new ATOM 868 N PRO A 56 3.563 -0.952 -1.888 1.00 0.00 N ATOM 869 CA PRO A 56 4.387 -2.027 -1.357 1.00 0.00 C ATOM 870 C PRO A 56 3.657 -2.790 -0.259 1.00 0.00 C ATOM 871 O PRO A 56 3.464 -2.271 0.845 1.00 0.00 O ATOM 872 CB PRO A 56 5.615 -1.304 -0.791 1.00 0.00 C ATOM 873 CG PRO A 56 5.623 0.026 -1.465 1.00 0.00 C ATOM 874 CD PRO A 56 4.182 0.366 -1.713 1.00 0.00 C ATOM 0 HA PRO A 56 4.643 -2.768 -2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.546 -1.198 0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.530 -1.858 -1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.101 0.779 -0.838 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.182 -0.012 -2.400 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.745 0.910 -0.876 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.060 0.991 -2.598 1.00 0.00 H new ATOM 882 N GLY A 57 3.267 -4.026 -0.565 1.00 0.00 N ATOM 883 CA GLY A 57 2.519 -4.845 0.379 1.00 0.00 C ATOM 884 C GLY A 57 3.379 -5.351 1.520 1.00 0.00 C ATOM 885 O GLY A 57 3.093 -6.380 2.121 1.00 0.00 O ATOM 0 H GLY A 57 3.458 -4.479 -1.459 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.691 -4.263 0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.084 -5.694 -0.148 1.00 0.00 H new ATOM 889 N ASN A 58 4.439 -4.619 1.801 1.00 0.00 N ATOM 890 CA ASN A 58 5.364 -4.951 2.864 1.00 0.00 C ATOM 891 C ASN A 58 5.090 -4.070 4.081 1.00 0.00 C ATOM 892 O ASN A 58 5.429 -4.413 5.211 1.00 0.00 O ATOM 893 CB ASN A 58 6.793 -4.746 2.363 1.00 0.00 C ATOM 894 CG ASN A 58 7.851 -5.199 3.357 1.00 0.00 C ATOM 895 OD1 ASN A 58 8.941 -4.630 3.413 1.00 0.00 O ATOM 896 ND2 ASN A 58 7.551 -6.223 4.141 1.00 0.00 N ATOM 0 H ASN A 58 4.684 -3.769 1.292 1.00 0.00 H new ATOM 0 HA ASN A 58 5.235 -5.993 3.158 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.925 -5.292 1.429 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.944 -3.690 2.139 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.233 -6.564 4.818 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.638 -6.671 4.068 1.00 0.00 H new ATOM 903 N TYR A 59 4.449 -2.933 3.836 1.00 0.00 N ATOM 904 CA TYR A 59 4.167 -1.971 4.893 1.00 0.00 C ATOM 905 C TYR A 59 2.716 -2.061 5.331 1.00 0.00 C ATOM 906 O TYR A 59 2.165 -1.102 5.864 1.00 0.00 O ATOM 907 CB TYR A 59 4.456 -0.545 4.423 1.00 0.00 C ATOM 908 CG TYR A 59 5.889 -0.301 4.014 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.918 -0.327 4.947 1.00 0.00 C ATOM 910 CD2 TYR A 59 6.209 -0.040 2.690 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.227 -0.101 4.567 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.511 0.187 2.303 1.00 0.00 C ATOM 913 CZ TYR A 59 8.518 0.156 3.244 1.00 0.00 C ATOM 914 OH TYR A 59 9.819 0.383 2.860 1.00 0.00 O ATOM 0 H TYR A 59 4.115 -2.655 2.913 1.00 0.00 H new ATOM 0 HA TYR A 59 4.815 -2.212 5.735 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.806 -0.315 3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.196 0.148 5.223 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.692 -0.527 5.984 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.423 -0.014 1.949 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.018 -0.126 5.302 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.742 0.388 1.267 1.00 0.00 H new ATOM 0 HH TYR A 59 9.851 0.547 1.894 1.00 0.00 H new ATOM 924 N VAL A 60 2.099 -3.206 5.108 1.00 0.00 N ATOM 925 CA VAL A 60 0.708 -3.400 5.470 1.00 0.00 C ATOM 926 C VAL A 60 0.517 -4.778 6.078 1.00 0.00 C ATOM 927 O VAL A 60 1.303 -5.690 5.833 1.00 0.00 O ATOM 928 CB VAL A 60 -0.240 -3.216 4.262 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.249 -1.766 3.790 1.00 0.00 C ATOM 930 CG2 VAL A 60 0.157 -4.139 3.127 1.00 0.00 C ATOM 0 H VAL A 60 2.541 -4.018 4.677 1.00 0.00 H new ATOM 0 HA VAL A 60 0.451 -2.637 6.205 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.249 -3.475 4.584 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.923 -1.664 2.940 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.588 -1.121 4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.758 -1.474 3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.522 -3.995 2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.176 -3.913 2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.102 -5.174 3.464 1.00 0.00 H new ATOM 940 N LYS A 61 -0.523 -4.915 6.874 1.00 0.00 N ATOM 941 CA LYS A 61 -0.775 -6.148 7.596 1.00 0.00 C ATOM 942 C LYS A 61 -2.118 -6.739 7.191 1.00 0.00 C ATOM 943 O LYS A 61 -3.150 -6.069 7.258 1.00 0.00 O ATOM 944 CB LYS A 61 -0.694 -5.922 9.119 1.00 0.00 C ATOM 945 CG LYS A 61 -1.351 -4.641 9.618 1.00 0.00 C ATOM 946 CD LYS A 61 -1.120 -4.450 11.113 1.00 0.00 C ATOM 947 CE LYS A 61 -0.663 -3.032 11.448 1.00 0.00 C ATOM 948 NZ LYS A 61 -1.750 -2.025 11.324 1.00 0.00 N ATOM 0 H LYS A 61 -1.213 -4.182 7.039 1.00 0.00 H new ATOM 0 HA LYS A 61 0.000 -6.867 7.331 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.159 -6.770 9.622 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.355 -5.913 9.414 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -0.949 -3.787 9.073 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.421 -4.675 9.414 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -2.041 -4.670 11.653 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.371 -5.163 11.457 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -0.273 -3.013 12.466 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.158 -2.755 10.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.584 -1.250 11.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.763 -1.646 10.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -2.665 -2.474 11.532 1.00 0.00 H new ATOM 962 N PRO A 62 -2.095 -7.999 6.726 1.00 0.00 N ATOM 963 CA PRO A 62 -3.284 -8.708 6.238 1.00 0.00 C ATOM 964 C PRO A 62 -4.415 -8.750 7.254 1.00 0.00 C ATOM 965 O PRO A 62 -4.222 -9.151 8.407 1.00 0.00 O ATOM 966 CB PRO A 62 -2.774 -10.122 5.959 1.00 0.00 C ATOM 967 CG PRO A 62 -1.311 -9.968 5.749 1.00 0.00 C ATOM 968 CD PRO A 62 -0.884 -8.835 6.634 1.00 0.00 C ATOM 0 HA PRO A 62 -3.710 -8.208 5.368 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -2.985 -10.790 6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.256 -10.549 5.080 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -0.781 -10.885 6.006 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.087 -9.753 4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -0.565 -9.189 7.614 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.047 -8.284 6.206 1.00 0.00 H new ATOM 976 N LEU A 63 -5.588 -8.319 6.819 1.00 0.00 N ATOM 977 CA LEU A 63 -6.784 -8.376 7.640 1.00 0.00 C ATOM 978 C LEU A 63 -7.582 -9.625 7.292 1.00 0.00 C ATOM 979 O LEU A 63 -7.050 -10.557 6.689 1.00 0.00 O ATOM 980 CB LEU A 63 -7.630 -7.120 7.422 1.00 0.00 C ATOM 981 CG LEU A 63 -6.941 -5.801 7.783 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.833 -4.632 7.420 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.587 -5.765 9.263 1.00 0.00 C ATOM 0 H LEU A 63 -5.737 -7.922 5.891 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.500 -8.421 8.691 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.930 -7.080 6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.542 -7.209 8.012 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.015 -5.725 7.213 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.334 -3.699 7.681 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -8.036 -4.648 6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.772 -4.707 7.968 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.099 -4.819 9.497 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.496 -5.861 9.857 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.913 -6.589 9.496 1.00 0.00 H new