USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 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 63 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= 0.0385 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.609 K(o=-0.61,f=-4.3!) USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= -0.0623 (180deg=-1.33!) USER MOD Single : A 17 SER OG : rot 180:sc= 0.406 USER MOD Single : A 19 ASN : amide:sc=-0.00438 X(o=-0.0044,f=-0.081) USER MOD Single : A 20 MET CE :methyl -176:sc= 0 (180deg=-0.0415) USER MOD Single : A 24 THR OG1 : rot 79:sc= 1.24 USER MOD Single : A 29 ASN : amide:sc= -7.14! C(o=-7.1!,f=-21!) USER MOD Single : A 31 ASN : amide:sc= -0.566 X(o=-0.57,f=-0.32) USER MOD Single : A 33 HIS :FLIP no HE2:sc= -0.484 F(o=-4.1!,f=-0.48) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 47:sc= 0.244 USER MOD Single : A 43 MET CE :methyl -157:sc= -0.466 (180deg=-1.49!) USER MOD Single : A 44 THR OG1 : rot -160:sc= -0.0728 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 31:sc= 1.82 USER MOD Single : A 57 ASN : amide:sc= -0.606 K(o=-0.61,f=-18!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 HIS : no HE2:sc= -0.271 K(o=-0.27,f=-9.1!) USER MOD Single : A 69 THR OG1 : rot 10:sc= 0.703 USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.353 -4.377 -5.437 1.00 0.00 N ATOM 90 CA GLY A 6 8.087 -4.967 -5.833 1.00 0.00 C ATOM 91 C GLY A 6 7.619 -4.487 -7.189 1.00 0.00 C ATOM 92 O GLY A 6 8.210 -3.580 -7.777 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.186 -6.052 -5.850 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.330 -4.728 -5.086 1.00 0.00 H new ATOM 96 N LYS A 7 6.548 -5.098 -7.678 1.00 0.00 N ATOM 97 CA LYS A 7 5.975 -4.747 -8.968 1.00 0.00 C ATOM 98 C LYS A 7 5.364 -3.344 -8.920 1.00 0.00 C ATOM 99 O LYS A 7 4.858 -2.912 -7.880 1.00 0.00 O ATOM 100 CB LYS A 7 4.943 -5.803 -9.357 1.00 0.00 C ATOM 101 CG LYS A 7 4.383 -5.619 -10.748 1.00 0.00 C ATOM 102 CD LYS A 7 3.558 -6.823 -11.179 1.00 0.00 C ATOM 103 CE LYS A 7 4.426 -7.901 -11.799 1.00 0.00 C ATOM 104 NZ LYS A 7 3.916 -9.264 -11.485 1.00 0.00 N ATOM 0 H LYS A 7 6.055 -5.848 -7.193 1.00 0.00 H new ATOM 0 HA LYS A 7 6.756 -4.728 -9.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.401 -6.790 -9.287 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.124 -5.780 -8.639 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.763 -4.723 -10.777 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.200 -5.465 -11.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.031 -7.231 -10.317 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.800 -6.508 -11.896 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.460 -7.765 -12.880 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.448 -7.801 -11.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.687 -9.955 -11.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.557 -9.284 -10.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.147 -9.507 -12.142 1.00 0.00 H new ATOM 118 N ASN A 8 5.452 -2.621 -10.039 1.00 0.00 N ATOM 119 CA ASN A 8 4.948 -1.247 -10.113 1.00 0.00 C ATOM 120 C ASN A 8 3.640 -1.136 -10.900 1.00 0.00 C ATOM 121 O ASN A 8 3.044 -0.064 -10.961 1.00 0.00 O ATOM 122 CB ASN A 8 6.000 -0.339 -10.752 1.00 0.00 C ATOM 123 CG ASN A 8 7.215 -0.144 -9.867 1.00 0.00 C ATOM 124 OD1 ASN A 8 7.415 -0.875 -8.897 1.00 0.00 O ATOM 125 ND2 ASN A 8 8.036 0.845 -10.199 1.00 0.00 N ATOM 0 H ASN A 8 5.867 -2.963 -10.906 1.00 0.00 H new ATOM 0 HA ASN A 8 4.742 -0.932 -9.090 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.313 -0.766 -11.705 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.554 0.631 -10.969 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.871 1.023 -9.642 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.831 1.427 -11.012 1.00 0.00 H new ATOM 132 N ALA A 9 3.200 -2.230 -11.501 1.00 0.00 N ATOM 133 CA ALA A 9 1.966 -2.231 -12.279 1.00 0.00 C ATOM 134 C ALA A 9 1.437 -3.651 -12.432 1.00 0.00 C ATOM 135 O ALA A 9 2.167 -4.552 -12.841 1.00 0.00 O ATOM 136 CB ALA A 9 2.206 -1.605 -13.647 1.00 0.00 C ATOM 0 H ALA A 9 3.678 -3.131 -11.466 1.00 0.00 H new ATOM 0 HA ALA A 9 1.220 -1.639 -11.750 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.278 -1.612 -14.218 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.548 -0.578 -13.522 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.965 -2.177 -14.181 1.00 0.00 H new ATOM 142 N TRP A 10 0.168 -3.853 -12.100 1.00 0.00 N ATOM 143 CA TRP A 10 -0.434 -5.177 -12.206 1.00 0.00 C ATOM 144 C TRP A 10 -1.499 -5.209 -13.295 1.00 0.00 C ATOM 145 O TRP A 10 -2.687 -5.315 -13.011 1.00 0.00 O ATOM 146 CB TRP A 10 -1.037 -5.604 -10.866 1.00 0.00 C ATOM 147 CG TRP A 10 -0.005 -5.868 -9.814 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.491 -7.082 -9.442 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.659 -4.897 -9.001 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.433 -6.924 -8.456 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.554 -5.590 -8.167 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.584 -3.512 -8.905 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.373 -4.939 -7.246 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.393 -2.860 -7.989 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.280 -3.576 -7.171 1.00 0.00 C ATOM 0 H TRP A 10 -0.459 -3.125 -11.758 1.00 0.00 H new ATOM 0 HA TRP A 10 0.353 -5.881 -12.476 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.714 -4.825 -10.515 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.635 -6.503 -11.014 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.187 -8.030 -9.862 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.958 -7.677 -8.011 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.094 -2.954 -9.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.055 -5.490 -6.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.340 -1.785 -7.903 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.902 -3.041 -6.468 1.00 0.00 H new ATOM 166 N PRO A 11 -1.089 -5.120 -14.567 1.00 0.00 N ATOM 167 CA PRO A 11 -2.028 -5.148 -15.688 1.00 0.00 C ATOM 168 C PRO A 11 -2.911 -6.392 -15.661 1.00 0.00 C ATOM 169 O PRO A 11 -4.097 -6.334 -15.993 1.00 0.00 O ATOM 170 CB PRO A 11 -1.124 -5.150 -16.930 1.00 0.00 C ATOM 171 CG PRO A 11 0.241 -5.495 -16.431 1.00 0.00 C ATOM 172 CD PRO A 11 0.306 -4.997 -15.016 1.00 0.00 C ATOM 0 HA PRO A 11 -2.718 -4.304 -15.662 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.469 -5.878 -17.665 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.128 -4.176 -17.420 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.411 -6.571 -16.474 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.010 -5.026 -17.045 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.982 -5.596 -14.406 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.659 -3.967 -14.965 1.00 0.00 H new ATOM 179 N GLU A 12 -2.324 -7.516 -15.259 1.00 0.00 N ATOM 180 CA GLU A 12 -3.054 -8.778 -15.191 1.00 0.00 C ATOM 181 C GLU A 12 -4.171 -8.747 -14.148 1.00 0.00 C ATOM 182 O GLU A 12 -4.950 -9.696 -14.047 1.00 0.00 O ATOM 183 CB GLU A 12 -2.099 -9.927 -14.892 1.00 0.00 C ATOM 184 CG GLU A 12 -1.373 -9.785 -13.571 1.00 0.00 C ATOM 185 CD GLU A 12 0.082 -9.403 -13.747 1.00 0.00 C ATOM 186 OE1 GLU A 12 0.349 -8.384 -14.419 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.954 -10.121 -13.214 1.00 0.00 O ATOM 0 H GLU A 12 -1.346 -7.579 -14.976 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.518 -8.931 -16.165 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.659 -10.862 -14.890 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.365 -9.996 -15.695 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.873 -9.030 -12.965 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.435 -10.725 -13.023 1.00 0.00 H new ATOM 194 N LEU A 13 -4.257 -7.668 -13.375 1.00 0.00 N ATOM 195 CA LEU A 13 -5.298 -7.553 -12.363 1.00 0.00 C ATOM 196 C LEU A 13 -6.587 -7.022 -12.976 1.00 0.00 C ATOM 197 O LEU A 13 -7.666 -7.181 -12.404 1.00 0.00 O ATOM 198 CB LEU A 13 -4.849 -6.650 -11.207 1.00 0.00 C ATOM 199 CG LEU A 13 -3.886 -7.318 -10.216 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.491 -6.364 -9.099 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.517 -8.577 -9.639 1.00 0.00 C ATOM 0 H LEU A 13 -3.625 -6.869 -13.430 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.485 -8.550 -11.964 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.368 -5.764 -11.621 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.731 -6.310 -10.664 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.980 -7.590 -10.758 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.809 -6.868 -8.414 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.998 -5.490 -9.524 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.383 -6.050 -8.557 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.825 -9.042 -8.937 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.439 -8.317 -9.120 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.740 -9.275 -10.446 1.00 0.00 H new ATOM 213 N VAL A 14 -6.478 -6.398 -14.150 1.00 0.00 N ATOM 214 CA VAL A 14 -7.651 -5.856 -14.829 1.00 0.00 C ATOM 215 C VAL A 14 -8.670 -6.959 -15.102 1.00 0.00 C ATOM 216 O VAL A 14 -8.412 -7.877 -15.881 1.00 0.00 O ATOM 217 CB VAL A 14 -7.273 -5.178 -16.163 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.501 -4.564 -16.816 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.196 -4.125 -15.944 1.00 0.00 C ATOM 0 H VAL A 14 -5.597 -6.257 -14.645 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.087 -5.107 -14.168 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.873 -5.939 -16.834 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.215 -4.091 -17.755 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.237 -5.344 -17.012 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.932 -3.817 -16.150 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.944 -3.659 -16.897 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.565 -3.365 -15.255 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.307 -4.596 -15.524 1.00 0.00 H new ATOM 229 N GLY A 15 -9.821 -6.872 -14.446 1.00 0.00 N ATOM 230 CA GLY A 15 -10.851 -7.875 -14.623 1.00 0.00 C ATOM 231 C GLY A 15 -11.117 -8.661 -13.352 1.00 0.00 C ATOM 232 O GLY A 15 -12.106 -9.386 -13.261 1.00 0.00 O ATOM 0 H GLY A 15 -10.058 -6.124 -13.795 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.773 -7.392 -14.948 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.554 -8.561 -15.416 1.00 0.00 H new ATOM 236 N LYS A 16 -10.234 -8.512 -12.365 1.00 0.00 N ATOM 237 CA LYS A 16 -10.388 -9.213 -11.091 1.00 0.00 C ATOM 238 C LYS A 16 -10.971 -8.282 -10.031 1.00 0.00 C ATOM 239 O LYS A 16 -10.857 -7.066 -10.138 1.00 0.00 O ATOM 240 CB LYS A 16 -9.042 -9.766 -10.616 1.00 0.00 C ATOM 241 CG LYS A 16 -8.761 -11.178 -11.103 1.00 0.00 C ATOM 242 CD LYS A 16 -9.406 -12.217 -10.200 1.00 0.00 C ATOM 243 CE LYS A 16 -10.783 -12.619 -10.703 1.00 0.00 C ATOM 244 NZ LYS A 16 -11.849 -12.313 -9.708 1.00 0.00 N ATOM 0 H LYS A 16 -9.409 -7.915 -12.422 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.076 -10.044 -11.243 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.245 -9.106 -10.960 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.017 -9.754 -9.526 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.136 -11.295 -12.120 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.684 -11.344 -11.139 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.767 -13.098 -10.144 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.489 -11.819 -9.189 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.996 -12.096 -11.635 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.791 -13.686 -10.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.568 -13.065 -9.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.431 -12.257 -8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.294 -11.403 -9.944 1.00 0.00 H new ATOM 258 N SER A 17 -11.605 -8.861 -9.014 1.00 0.00 N ATOM 259 CA SER A 17 -12.218 -8.073 -7.943 1.00 0.00 C ATOM 260 C SER A 17 -11.199 -7.158 -7.271 1.00 0.00 C ATOM 261 O SER A 17 -10.031 -7.514 -7.119 1.00 0.00 O ATOM 262 CB SER A 17 -12.844 -8.992 -6.893 1.00 0.00 C ATOM 263 OG SER A 17 -11.880 -9.400 -5.941 1.00 0.00 O ATOM 0 H SER A 17 -11.709 -9.870 -8.907 1.00 0.00 H new ATOM 0 HA SER A 17 -12.994 -7.455 -8.396 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.661 -8.474 -6.391 1.00 0.00 H new ATOM 0 HB3 SER A 17 -13.274 -9.868 -7.380 1.00 0.00 H new ATOM 0 HG SER A 17 -12.302 -9.986 -5.278 1.00 0.00 H new ATOM 269 N GLY A 18 -11.660 -5.982 -6.850 1.00 0.00 N ATOM 270 CA GLY A 18 -10.787 -5.035 -6.179 1.00 0.00 C ATOM 271 C GLY A 18 -10.076 -5.653 -4.993 1.00 0.00 C ATOM 272 O GLY A 18 -8.941 -5.289 -4.682 1.00 0.00 O ATOM 0 H GLY A 18 -12.624 -5.669 -6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.049 -4.659 -6.887 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.372 -4.179 -5.844 1.00 0.00 H new ATOM 276 N ASN A 19 -10.742 -6.596 -4.332 1.00 0.00 N ATOM 277 CA ASN A 19 -10.164 -7.267 -3.173 1.00 0.00 C ATOM 278 C ASN A 19 -9.001 -8.160 -3.587 1.00 0.00 C ATOM 279 O ASN A 19 -7.935 -8.133 -2.969 1.00 0.00 O ATOM 280 CB ASN A 19 -11.229 -8.089 -2.440 1.00 0.00 C ATOM 281 CG ASN A 19 -11.666 -7.436 -1.143 1.00 0.00 C ATOM 282 OD1 ASN A 19 -11.851 -6.220 -1.078 1.00 0.00 O ATOM 283 ND2 ASN A 19 -11.832 -8.241 -0.100 1.00 0.00 N ATOM 0 H ASN A 19 -11.680 -6.912 -4.579 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.785 -6.502 -2.495 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.095 -8.219 -3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.836 -9.084 -2.229 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -12.124 -7.857 0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.668 -9.243 -0.198 1.00 0.00 H new ATOM 290 N MET A 20 -9.210 -8.956 -4.632 1.00 0.00 N ATOM 291 CA MET A 20 -8.167 -9.852 -5.117 1.00 0.00 C ATOM 292 C MET A 20 -6.963 -9.050 -5.597 1.00 0.00 C ATOM 293 O MET A 20 -5.819 -9.383 -5.286 1.00 0.00 O ATOM 294 CB MET A 20 -8.695 -10.741 -6.248 1.00 0.00 C ATOM 295 CG MET A 20 -8.278 -12.197 -6.123 1.00 0.00 C ATOM 296 SD MET A 20 -9.603 -13.251 -5.501 1.00 0.00 S ATOM 297 CE MET A 20 -9.833 -12.575 -3.859 1.00 0.00 C ATOM 0 H MET A 20 -10.085 -8.999 -5.155 1.00 0.00 H new ATOM 0 HA MET A 20 -7.858 -10.494 -4.292 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.783 -10.684 -6.266 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.340 -10.351 -7.202 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.956 -12.563 -7.098 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.419 -12.268 -5.456 1.00 0.00 H new ATOM 0 HE1 MET A 20 -10.572 -13.169 -3.321 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.886 -12.600 -3.320 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.181 -11.545 -3.935 1.00 0.00 H new ATOM 307 N ALA A 21 -7.228 -7.979 -6.342 1.00 0.00 N ATOM 308 CA ALA A 21 -6.164 -7.123 -6.846 1.00 0.00 C ATOM 309 C ALA A 21 -5.369 -6.531 -5.690 1.00 0.00 C ATOM 310 O ALA A 21 -4.146 -6.651 -5.638 1.00 0.00 O ATOM 311 CB ALA A 21 -6.739 -6.015 -7.714 1.00 0.00 C ATOM 0 H ALA A 21 -8.168 -7.686 -6.608 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.493 -7.728 -7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.930 -5.384 -8.082 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.271 -6.453 -8.559 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.429 -5.412 -7.124 1.00 0.00 H new ATOM 317 N ALA A 22 -6.077 -5.908 -4.750 1.00 0.00 N ATOM 318 CA ALA A 22 -5.440 -5.311 -3.583 1.00 0.00 C ATOM 319 C ALA A 22 -4.542 -6.324 -2.885 1.00 0.00 C ATOM 320 O ALA A 22 -3.408 -6.017 -2.520 1.00 0.00 O ATOM 321 CB ALA A 22 -6.489 -4.777 -2.618 1.00 0.00 C ATOM 0 H ALA A 22 -7.091 -5.805 -4.776 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.822 -4.478 -3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.996 -4.335 -1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.092 -4.019 -3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.132 -5.594 -2.291 1.00 0.00 H new ATOM 327 N ALA A 23 -5.055 -7.538 -2.710 1.00 0.00 N ATOM 328 CA ALA A 23 -4.294 -8.598 -2.066 1.00 0.00 C ATOM 329 C ALA A 23 -3.076 -8.962 -2.908 1.00 0.00 C ATOM 330 O ALA A 23 -1.991 -9.208 -2.380 1.00 0.00 O ATOM 331 CB ALA A 23 -5.173 -9.821 -1.836 1.00 0.00 C ATOM 0 H ALA A 23 -5.993 -7.810 -3.005 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.948 -8.239 -1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.588 -10.604 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.013 -9.550 -1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.547 -10.185 -2.793 1.00 0.00 H new ATOM 337 N THR A 24 -3.263 -8.985 -4.226 1.00 0.00 N ATOM 338 CA THR A 24 -2.182 -9.310 -5.150 1.00 0.00 C ATOM 339 C THR A 24 -1.055 -8.294 -5.034 1.00 0.00 C ATOM 340 O THR A 24 0.117 -8.658 -5.013 1.00 0.00 O ATOM 341 CB THR A 24 -2.702 -9.343 -6.587 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.807 -10.221 -6.702 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.658 -9.786 -7.586 1.00 0.00 C ATOM 0 H THR A 24 -4.155 -8.782 -4.677 1.00 0.00 H new ATOM 0 HA THR A 24 -1.796 -10.295 -4.889 1.00 0.00 H new ATOM 0 HB THR A 24 -2.990 -8.317 -6.815 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.614 -9.778 -6.365 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.090 -9.788 -8.587 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.812 -9.099 -7.557 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.318 -10.791 -7.335 1.00 0.00 H new ATOM 351 N VAL A 25 -1.422 -7.020 -4.957 1.00 0.00 N ATOM 352 CA VAL A 25 -0.441 -5.951 -4.842 1.00 0.00 C ATOM 353 C VAL A 25 0.291 -6.016 -3.506 1.00 0.00 C ATOM 354 O VAL A 25 1.520 -5.940 -3.455 1.00 0.00 O ATOM 355 CB VAL A 25 -1.104 -4.566 -4.997 1.00 0.00 C ATOM 356 CG1 VAL A 25 -0.062 -3.460 -4.970 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.923 -4.506 -6.278 1.00 0.00 C ATOM 0 H VAL A 25 -2.392 -6.704 -4.972 1.00 0.00 H new ATOM 0 HA VAL A 25 0.280 -6.090 -5.648 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.777 -4.414 -4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.554 -2.494 -5.081 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.473 -3.488 -4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.643 -3.604 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.383 -3.522 -6.370 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.273 -4.684 -7.134 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.701 -5.269 -6.248 1.00 0.00 H new ATOM 367 N GLU A 26 -0.467 -6.148 -2.425 1.00 0.00 N ATOM 368 CA GLU A 26 0.116 -6.214 -1.091 1.00 0.00 C ATOM 369 C GLU A 26 0.924 -7.492 -0.900 1.00 0.00 C ATOM 370 O GLU A 26 1.901 -7.512 -0.152 1.00 0.00 O ATOM 371 CB GLU A 26 -0.982 -6.133 -0.030 1.00 0.00 C ATOM 372 CG GLU A 26 -1.920 -4.952 -0.216 1.00 0.00 C ATOM 373 CD GLU A 26 -1.690 -3.851 0.802 1.00 0.00 C ATOM 374 OE1 GLU A 26 -0.796 -4.009 1.660 1.00 0.00 O ATOM 375 OE2 GLU A 26 -2.402 -2.827 0.739 1.00 0.00 O ATOM 0 H GLU A 26 -1.485 -6.211 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 26 0.790 -5.365 -0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.563 -7.055 -0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.520 -6.068 0.955 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.790 -4.546 -1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.951 -5.298 -0.143 1.00 0.00 H new ATOM 382 N ARG A 27 0.511 -8.562 -1.572 1.00 0.00 N ATOM 383 CA ARG A 27 1.202 -9.842 -1.457 1.00 0.00 C ATOM 384 C ARG A 27 2.432 -9.883 -2.359 1.00 0.00 C ATOM 385 O ARG A 27 3.538 -10.169 -1.901 1.00 0.00 O ATOM 386 CB ARG A 27 0.255 -10.996 -1.801 1.00 0.00 C ATOM 387 CG ARG A 27 0.760 -12.355 -1.345 1.00 0.00 C ATOM 388 CD ARG A 27 -0.390 -13.322 -1.102 1.00 0.00 C ATOM 389 NE ARG A 27 -0.837 -13.959 -2.338 1.00 0.00 N ATOM 390 CZ ARG A 27 -1.507 -15.109 -2.381 1.00 0.00 C ATOM 391 NH1 ARG A 27 -1.816 -15.749 -1.261 1.00 0.00 N ATOM 392 NH2 ARG A 27 -1.873 -15.619 -3.550 1.00 0.00 N ATOM 0 H ARG A 27 -0.294 -8.569 -2.198 1.00 0.00 H new ATOM 0 HA ARG A 27 1.532 -9.954 -0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.716 -10.807 -1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.100 -11.019 -2.880 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.431 -12.767 -2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.341 -12.241 -0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.077 -14.087 -0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.224 -12.787 -0.647 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.623 -13.495 -3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.540 -15.361 -0.359 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.329 -16.629 -1.302 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.641 -15.130 -4.415 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.386 -16.500 -3.584 1.00 0.00 H new ATOM 406 N GLU A 28 2.236 -9.591 -3.640 1.00 0.00 N ATOM 407 CA GLU A 28 3.336 -9.591 -4.597 1.00 0.00 C ATOM 408 C GLU A 28 4.340 -8.495 -4.262 1.00 0.00 C ATOM 409 O GLU A 28 5.540 -8.654 -4.478 1.00 0.00 O ATOM 410 CB GLU A 28 2.815 -9.399 -6.026 1.00 0.00 C ATOM 411 CG GLU A 28 2.087 -10.615 -6.579 1.00 0.00 C ATOM 412 CD GLU A 28 1.767 -10.488 -8.058 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.199 -9.492 -8.676 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.086 -11.385 -8.597 1.00 0.00 O ATOM 0 H GLU A 28 1.328 -9.352 -4.039 1.00 0.00 H new ATOM 0 HA GLU A 28 3.835 -10.558 -4.533 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.141 -8.543 -6.046 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.653 -9.160 -6.680 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.699 -11.503 -6.419 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.161 -10.762 -6.023 1.00 0.00 H new ATOM 421 N ASN A 29 3.841 -7.381 -3.728 1.00 0.00 N ATOM 422 CA ASN A 29 4.699 -6.261 -3.365 1.00 0.00 C ATOM 423 C ASN A 29 4.458 -5.821 -1.926 1.00 0.00 C ATOM 424 O ASN A 29 3.755 -4.841 -1.672 1.00 0.00 O ATOM 425 CB ASN A 29 4.464 -5.086 -4.312 1.00 0.00 C ATOM 426 CG ASN A 29 5.396 -3.926 -4.027 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.929 -3.802 -2.921 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.602 -3.072 -5.025 1.00 0.00 N ATOM 0 H ASN A 29 2.850 -7.233 -3.539 1.00 0.00 H new ATOM 0 HA ASN A 29 5.734 -6.593 -3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.603 -5.417 -5.341 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.431 -4.750 -4.222 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.223 -2.274 -4.893 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.139 -3.215 -5.923 1.00 0.00 H new ATOM 435 N ARG A 30 5.068 -6.535 -0.987 1.00 0.00 N ATOM 436 CA ARG A 30 4.937 -6.215 0.429 1.00 0.00 C ATOM 437 C ARG A 30 5.520 -4.836 0.747 1.00 0.00 C ATOM 438 O ARG A 30 5.362 -4.335 1.861 1.00 0.00 O ATOM 439 CB ARG A 30 5.635 -7.283 1.271 1.00 0.00 C ATOM 440 CG ARG A 30 7.079 -7.531 0.864 1.00 0.00 C ATOM 441 CD ARG A 30 7.791 -8.438 1.855 1.00 0.00 C ATOM 442 NE ARG A 30 7.765 -7.893 3.212 1.00 0.00 N ATOM 443 CZ ARG A 30 8.841 -7.449 3.862 1.00 0.00 C ATOM 444 NH1 ARG A 30 10.041 -7.483 3.293 1.00 0.00 N ATOM 445 NH2 ARG A 30 8.716 -6.966 5.091 1.00 0.00 N ATOM 0 H ARG A 30 5.660 -7.342 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 30 3.875 -6.195 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.608 -6.983 2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.079 -8.217 1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.106 -7.982 -0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.607 -6.580 0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.320 -9.421 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.825 -8.578 1.540 1.00 0.00 H new ATOM 0 HE ARG A 30 6.866 -7.850 3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.147 -7.852 2.348 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.856 -7.140 3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.799 -6.935 5.536 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.537 -6.626 5.591 1.00 0.00 H new ATOM 459 N ASN A 31 6.195 -4.223 -0.227 1.00 0.00 N ATOM 460 CA ASN A 31 6.793 -2.909 -0.024 1.00 0.00 C ATOM 461 C ASN A 31 5.800 -1.787 -0.324 1.00 0.00 C ATOM 462 O ASN A 31 6.127 -0.607 -0.188 1.00 0.00 O ATOM 463 CB ASN A 31 8.032 -2.753 -0.904 1.00 0.00 C ATOM 464 CG ASN A 31 8.809 -1.487 -0.593 1.00 0.00 C ATOM 465 OD1 ASN A 31 9.574 -1.433 0.371 1.00 0.00 O ATOM 466 ND2 ASN A 31 8.619 -0.462 -1.414 1.00 0.00 N ATOM 0 H ASN A 31 6.339 -4.615 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 31 7.080 -2.834 1.025 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.682 -3.617 -0.768 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.731 -2.743 -1.952 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.116 0.415 -1.259 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.976 -0.551 -2.200 1.00 0.00 H new ATOM 473 N VAL A 32 4.589 -2.154 -0.738 1.00 0.00 N ATOM 474 CA VAL A 32 3.567 -1.168 -1.058 1.00 0.00 C ATOM 475 C VAL A 32 2.194 -1.610 -0.568 1.00 0.00 C ATOM 476 O VAL A 32 2.020 -2.739 -0.109 1.00 0.00 O ATOM 477 CB VAL A 32 3.509 -0.901 -2.581 1.00 0.00 C ATOM 478 CG1 VAL A 32 4.910 -0.688 -3.134 1.00 0.00 C ATOM 479 CG2 VAL A 32 2.809 -2.037 -3.324 1.00 0.00 C ATOM 0 H VAL A 32 4.295 -3.123 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 32 3.841 -0.246 -0.545 1.00 0.00 H new ATOM 0 HB VAL A 32 2.925 0.006 -2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.853 -0.501 -4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.370 0.168 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.512 -1.578 -2.952 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.787 -1.815 -4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.351 -2.968 -3.158 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.789 -2.140 -2.954 1.00 0.00 H new ATOM 489 N HIS A 33 1.223 -0.715 -0.685 1.00 0.00 N ATOM 490 CA HIS A 33 -0.142 -1.016 -0.273 1.00 0.00 C ATOM 491 C HIS A 33 -1.131 -0.562 -1.342 1.00 0.00 C ATOM 492 O HIS A 33 -0.996 0.522 -1.917 1.00 0.00 O ATOM 493 CB HIS A 33 -0.460 -0.386 1.095 1.00 0.00 C ATOM 494 CG HIS A 33 -1.035 0.999 1.045 1.00 0.00 C ATOM 495 ND1 HIS A 33 -0.673 2.091 0.332 1.00 0.00 N flip ATOM 496 CD2 HIS A 33 -2.112 1.391 1.815 1.00 0.00 C flip ATOM 497 CE1 HIS A 33 -1.525 3.109 0.680 1.00 0.00 C flip ATOM 498 NE2 HIS A 33 -2.384 2.661 1.576 1.00 0.00 N flip ATOM 0 H HIS A 33 1.354 0.224 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.239 -2.096 -0.161 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.161 -1.034 1.621 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.455 -0.361 1.686 1.00 0.00 H new ATOM 0 HD1 HIS A 33 0.092 2.147 -0.340 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.649 0.757 2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.497 4.114 0.285 1.00 0.00 H new ATOM 507 N ALA A 34 -2.111 -1.412 -1.624 1.00 0.00 N ATOM 508 CA ALA A 34 -3.112 -1.111 -2.634 1.00 0.00 C ATOM 509 C ALA A 34 -4.418 -0.672 -1.996 1.00 0.00 C ATOM 510 O ALA A 34 -4.978 -1.372 -1.150 1.00 0.00 O ATOM 511 CB ALA A 34 -3.336 -2.318 -3.535 1.00 0.00 C ATOM 0 H ALA A 34 -2.232 -2.315 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.742 -0.285 -3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.088 -2.077 -4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.401 -2.581 -4.029 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.679 -3.161 -2.935 1.00 0.00 H new ATOM 517 N ILE A 35 -4.899 0.493 -2.408 1.00 0.00 N ATOM 518 CA ILE A 35 -6.142 1.038 -1.884 1.00 0.00 C ATOM 519 C ILE A 35 -7.298 0.745 -2.834 1.00 0.00 C ATOM 520 O ILE A 35 -7.359 1.286 -3.941 1.00 0.00 O ATOM 521 CB ILE A 35 -6.046 2.557 -1.669 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.735 2.919 -0.966 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.240 3.051 -0.865 1.00 0.00 C ATOM 524 CD1 ILE A 35 -4.395 4.393 -1.047 1.00 0.00 C ATOM 0 H ILE A 35 -4.444 1.081 -3.107 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.323 0.558 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.057 3.048 -2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.801 2.626 0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.923 2.342 -1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.160 4.128 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.160 2.825 -1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.256 2.554 0.105 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.454 4.578 -0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.297 4.687 -2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.188 4.976 -0.579 1.00 0.00 H new ATOM 536 N VAL A 36 -8.209 -0.117 -2.403 1.00 0.00 N ATOM 537 CA VAL A 36 -9.347 -0.476 -3.222 1.00 0.00 C ATOM 538 C VAL A 36 -10.435 0.592 -3.166 1.00 0.00 C ATOM 539 O VAL A 36 -10.899 0.983 -2.096 1.00 0.00 O ATOM 540 CB VAL A 36 -9.911 -1.850 -2.805 1.00 0.00 C ATOM 541 CG1 VAL A 36 -10.570 -1.795 -1.430 1.00 0.00 C ATOM 542 CG2 VAL A 36 -10.878 -2.376 -3.858 1.00 0.00 C ATOM 0 H VAL A 36 -8.178 -0.577 -1.493 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.001 -0.544 -4.254 1.00 0.00 H new ATOM 0 HB VAL A 36 -9.074 -2.544 -2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -10.955 -2.781 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -9.835 -1.486 -0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -11.391 -1.078 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -11.265 -3.346 -3.545 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -11.705 -1.676 -3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -10.357 -2.483 -4.809 1.00 0.00 H new ATOM 552 N LEU A 37 -10.821 1.066 -4.342 1.00 0.00 N ATOM 553 CA LEU A 37 -11.841 2.097 -4.465 1.00 0.00 C ATOM 554 C LEU A 37 -12.475 2.041 -5.849 1.00 0.00 C ATOM 555 O LEU A 37 -11.827 1.656 -6.822 1.00 0.00 O ATOM 556 CB LEU A 37 -11.241 3.484 -4.209 1.00 0.00 C ATOM 557 CG LEU A 37 -9.783 3.660 -4.647 1.00 0.00 C ATOM 558 CD1 LEU A 37 -9.715 4.259 -6.042 1.00 0.00 C ATOM 559 CD2 LEU A 37 -9.030 4.534 -3.652 1.00 0.00 C ATOM 0 H LEU A 37 -10.438 0.749 -5.233 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.612 1.915 -3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.850 4.226 -4.726 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.311 3.701 -3.143 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.309 2.679 -4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.672 4.377 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.219 3.598 -6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.205 5.233 -6.044 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.996 4.649 -3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.504 5.514 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.050 4.065 -2.668 1.00 0.00 H new ATOM 571 N LYS A 38 -13.748 2.406 -5.932 1.00 0.00 N ATOM 572 CA LYS A 38 -14.462 2.373 -7.202 1.00 0.00 C ATOM 573 C LYS A 38 -14.335 3.694 -7.959 1.00 0.00 C ATOM 574 O LYS A 38 -14.064 4.745 -7.371 1.00 0.00 O ATOM 575 CB LYS A 38 -15.939 2.046 -6.969 1.00 0.00 C ATOM 576 CG LYS A 38 -16.637 3.024 -6.038 1.00 0.00 C ATOM 577 CD LYS A 38 -18.023 3.385 -6.543 1.00 0.00 C ATOM 578 CE LYS A 38 -18.784 4.222 -5.526 1.00 0.00 C ATOM 579 NZ LYS A 38 -20.199 3.780 -5.388 1.00 0.00 N ATOM 0 H LYS A 38 -14.305 2.727 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.008 1.593 -7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.457 2.037 -7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.019 1.041 -6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -16.714 2.587 -5.042 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -16.037 3.929 -5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -17.938 3.936 -7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -18.582 2.474 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.287 4.156 -4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -18.759 5.269 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -20.682 4.376 -4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -20.681 3.867 -6.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -20.224 2.788 -5.076 1.00 0.00 H new ATOM 593 N GLU A 39 -14.544 3.628 -9.273 1.00 0.00 N ATOM 594 CA GLU A 39 -14.461 4.806 -10.132 1.00 0.00 C ATOM 595 C GLU A 39 -15.190 5.993 -9.512 1.00 0.00 C ATOM 596 O GLU A 39 -16.379 5.912 -9.202 1.00 0.00 O ATOM 597 CB GLU A 39 -15.051 4.500 -11.511 1.00 0.00 C ATOM 598 CG GLU A 39 -14.002 4.285 -12.588 1.00 0.00 C ATOM 599 CD GLU A 39 -14.470 4.754 -13.952 1.00 0.00 C ATOM 600 OE1 GLU A 39 -15.060 5.853 -14.030 1.00 0.00 O ATOM 601 OE2 GLU A 39 -14.249 4.024 -14.941 1.00 0.00 O ATOM 0 H GLU A 39 -14.773 2.766 -9.767 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.408 5.067 -10.240 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.675 3.609 -11.440 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.702 5.322 -11.809 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.091 4.819 -12.316 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.748 3.226 -12.638 1.00 0.00 H new ATOM 608 N GLY A 40 -14.471 7.096 -9.338 1.00 0.00 N ATOM 609 CA GLY A 40 -15.070 8.282 -8.760 1.00 0.00 C ATOM 610 C GLY A 40 -14.564 8.573 -7.359 1.00 0.00 C ATOM 611 O GLY A 40 -14.805 9.653 -6.822 1.00 0.00 O ATOM 0 H GLY A 40 -13.486 7.189 -9.587 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.862 9.138 -9.402 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.153 8.160 -8.732 1.00 0.00 H new ATOM 615 N SER A 41 -13.861 7.611 -6.763 1.00 0.00 N ATOM 616 CA SER A 41 -13.327 7.784 -5.418 1.00 0.00 C ATOM 617 C SER A 41 -12.221 8.834 -5.406 1.00 0.00 C ATOM 618 O SER A 41 -12.045 9.577 -6.371 1.00 0.00 O ATOM 619 CB SER A 41 -12.793 6.452 -4.884 1.00 0.00 C ATOM 620 OG SER A 41 -12.291 6.590 -3.566 1.00 0.00 O ATOM 0 H SER A 41 -13.650 6.709 -7.190 1.00 0.00 H new ATOM 0 HA SER A 41 -14.135 8.127 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.589 5.707 -4.896 1.00 0.00 H new ATOM 0 HB3 SER A 41 -12.003 6.085 -5.540 1.00 0.00 H new ATOM 0 HG SER A 41 -12.934 7.090 -3.022 1.00 0.00 H new ATOM 626 N ALA A 42 -11.474 8.884 -4.310 1.00 0.00 N ATOM 627 CA ALA A 42 -10.384 9.831 -4.170 1.00 0.00 C ATOM 628 C ALA A 42 -9.087 9.219 -4.682 1.00 0.00 C ATOM 629 O ALA A 42 -8.445 8.432 -3.988 1.00 0.00 O ATOM 630 CB ALA A 42 -10.239 10.254 -2.718 1.00 0.00 C ATOM 0 H ALA A 42 -11.607 8.275 -3.503 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.607 10.716 -4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.418 10.965 -2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.164 10.723 -2.382 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.031 9.378 -2.103 1.00 0.00 H new ATOM 636 N MET A 43 -8.712 9.574 -5.901 1.00 0.00 N ATOM 637 CA MET A 43 -7.500 9.047 -6.497 1.00 0.00 C ATOM 638 C MET A 43 -6.584 10.159 -6.955 1.00 0.00 C ATOM 639 O MET A 43 -6.740 10.707 -8.048 1.00 0.00 O ATOM 640 CB MET A 43 -7.827 8.104 -7.662 1.00 0.00 C ATOM 641 CG MET A 43 -9.125 8.436 -8.380 1.00 0.00 C ATOM 642 SD MET A 43 -9.398 7.393 -9.825 1.00 0.00 S ATOM 643 CE MET A 43 -7.834 7.581 -10.679 1.00 0.00 C ATOM 0 H MET A 43 -9.230 10.223 -6.494 1.00 0.00 H new ATOM 0 HA MET A 43 -6.978 8.476 -5.729 1.00 0.00 H new ATOM 0 HB2 MET A 43 -7.008 8.134 -8.381 1.00 0.00 H new ATOM 0 HB3 MET A 43 -7.883 7.083 -7.285 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.959 8.320 -7.688 1.00 0.00 H new ATOM 0 HG3 MET A 43 -9.110 9.482 -8.688 1.00 0.00 H new ATOM 0 HE1 MET A 43 -7.968 7.358 -11.738 1.00 0.00 H new ATOM 0 HE2 MET A 43 -7.478 8.605 -10.566 1.00 0.00 H new ATOM 0 HE3 MET A 43 -7.102 6.894 -10.254 1.00 0.00 H new ATOM 653 N THR A 44 -5.625 10.487 -6.105 1.00 0.00 N ATOM 654 CA THR A 44 -4.673 11.532 -6.414 1.00 0.00 C ATOM 655 C THR A 44 -3.807 11.122 -7.596 1.00 0.00 C ATOM 656 O THR A 44 -3.557 9.934 -7.810 1.00 0.00 O ATOM 657 CB THR A 44 -3.796 11.835 -5.198 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.653 10.686 -4.378 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.340 12.950 -4.331 1.00 0.00 C ATOM 0 H THR A 44 -5.488 10.043 -5.197 1.00 0.00 H new ATOM 0 HA THR A 44 -5.224 12.435 -6.678 1.00 0.00 H new ATOM 0 HB THR A 44 -2.836 12.148 -5.609 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.376 10.959 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.671 13.114 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.414 13.865 -4.919 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.328 12.675 -3.962 1.00 0.00 H new ATOM 667 N LYS A 45 -3.358 12.112 -8.360 1.00 0.00 N ATOM 668 CA LYS A 45 -2.520 11.857 -9.524 1.00 0.00 C ATOM 669 C LYS A 45 -1.062 11.700 -9.119 1.00 0.00 C ATOM 670 O LYS A 45 -0.280 11.053 -9.817 1.00 0.00 O ATOM 671 CB LYS A 45 -2.659 12.984 -10.537 1.00 0.00 C ATOM 672 CG LYS A 45 -3.787 12.772 -11.535 1.00 0.00 C ATOM 673 CD LYS A 45 -4.718 13.973 -11.586 1.00 0.00 C ATOM 674 CE LYS A 45 -4.000 15.213 -12.089 1.00 0.00 C ATOM 675 NZ LYS A 45 -4.937 16.353 -12.289 1.00 0.00 N ATOM 0 H LYS A 45 -3.561 13.098 -8.194 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.854 10.926 -9.982 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.827 13.920 -10.005 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.720 13.090 -11.080 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.369 12.592 -12.525 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.354 11.882 -11.262 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.564 13.752 -12.237 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.122 14.164 -10.592 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.227 15.499 -11.376 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.498 14.986 -13.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.409 17.180 -12.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.660 16.089 -12.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.397 16.587 -11.386 1.00 0.00 H new ATOM 689 N ASP A 46 -0.700 12.296 -7.988 1.00 0.00 N ATOM 690 CA ASP A 46 0.668 12.222 -7.486 1.00 0.00 C ATOM 691 C ASP A 46 1.174 10.786 -7.503 1.00 0.00 C ATOM 692 O ASP A 46 0.432 9.849 -7.208 1.00 0.00 O ATOM 693 CB ASP A 46 0.748 12.783 -6.068 1.00 0.00 C ATOM 694 CG ASP A 46 0.347 14.243 -6.002 1.00 0.00 C ATOM 695 OD1 ASP A 46 -0.531 14.655 -6.788 1.00 0.00 O ATOM 696 OD2 ASP A 46 0.914 14.975 -5.164 1.00 0.00 O ATOM 0 H ASP A 46 -1.335 12.836 -7.401 1.00 0.00 H new ATOM 0 HA ASP A 46 1.300 12.822 -8.141 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.100 12.201 -5.413 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.765 12.671 -5.692 1.00 0.00 H new ATOM 701 N PHE A 47 2.440 10.623 -7.858 1.00 0.00 N ATOM 702 CA PHE A 47 3.053 9.304 -7.929 1.00 0.00 C ATOM 703 C PHE A 47 3.570 8.858 -6.560 1.00 0.00 C ATOM 704 O PHE A 47 4.250 9.613 -5.864 1.00 0.00 O ATOM 705 CB PHE A 47 4.192 9.321 -8.950 1.00 0.00 C ATOM 706 CG PHE A 47 5.020 8.070 -8.949 1.00 0.00 C ATOM 707 CD1 PHE A 47 4.641 6.978 -9.707 1.00 0.00 C ATOM 708 CD2 PHE A 47 6.169 7.983 -8.179 1.00 0.00 C ATOM 709 CE1 PHE A 47 5.387 5.820 -9.695 1.00 0.00 C ATOM 710 CE2 PHE A 47 6.922 6.826 -8.166 1.00 0.00 C ATOM 711 CZ PHE A 47 6.529 5.742 -8.924 1.00 0.00 C ATOM 0 H PHE A 47 3.065 11.391 -8.102 1.00 0.00 H new ATOM 0 HA PHE A 47 2.295 8.587 -8.245 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.774 9.469 -9.946 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.839 10.175 -8.746 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.750 7.033 -10.315 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.478 8.829 -7.583 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.078 4.973 -10.289 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.817 6.769 -7.564 1.00 0.00 H new ATOM 0 HZ PHE A 47 7.114 4.834 -8.914 1.00 0.00 H new ATOM 721 N ARG A 48 3.240 7.624 -6.188 1.00 0.00 N ATOM 722 CA ARG A 48 3.666 7.064 -4.908 1.00 0.00 C ATOM 723 C ARG A 48 3.877 5.556 -5.024 1.00 0.00 C ATOM 724 O ARG A 48 2.921 4.794 -5.175 1.00 0.00 O ATOM 725 CB ARG A 48 2.629 7.368 -3.826 1.00 0.00 C ATOM 726 CG ARG A 48 2.991 8.556 -2.951 1.00 0.00 C ATOM 727 CD ARG A 48 1.975 8.754 -1.838 1.00 0.00 C ATOM 728 NE ARG A 48 2.515 8.386 -0.533 1.00 0.00 N ATOM 729 CZ ARG A 48 3.360 9.145 0.159 1.00 0.00 C ATOM 730 NH1 ARG A 48 3.752 10.318 -0.319 1.00 0.00 N ATOM 731 NH2 ARG A 48 3.812 8.731 1.334 1.00 0.00 N ATOM 0 H ARG A 48 2.677 6.991 -6.756 1.00 0.00 H new ATOM 0 HA ARG A 48 4.613 7.526 -4.629 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.666 7.557 -4.301 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.506 6.488 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.981 8.404 -2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.044 9.457 -3.562 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.658 9.797 -1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.088 8.155 -2.046 1.00 0.00 H new ATOM 0 HE ARG A 48 2.228 7.495 -0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.405 10.642 -1.222 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.400 10.896 0.216 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.512 7.831 1.707 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.460 9.313 1.865 1.00 0.00 H new ATOM 745 N CYS A 49 5.139 5.135 -4.969 1.00 0.00 N ATOM 746 CA CYS A 49 5.485 3.719 -5.076 1.00 0.00 C ATOM 747 C CYS A 49 4.835 2.896 -3.974 1.00 0.00 C ATOM 748 O CYS A 49 4.485 1.736 -4.185 1.00 0.00 O ATOM 749 CB CYS A 49 7.001 3.529 -5.011 1.00 0.00 C ATOM 750 SG CYS A 49 7.889 3.985 -6.530 1.00 0.00 S ATOM 0 H CYS A 49 5.940 5.755 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 49 5.110 3.371 -6.039 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.393 4.123 -4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.213 2.485 -4.782 1.00 0.00 H new ATOM 0 HG CYS A 49 7.249 4.940 -7.137 1.00 0.00 H new ATOM 755 N ASP A 50 4.693 3.482 -2.793 1.00 0.00 N ATOM 756 CA ASP A 50 4.102 2.769 -1.670 1.00 0.00 C ATOM 757 C ASP A 50 2.585 2.728 -1.763 1.00 0.00 C ATOM 758 O ASP A 50 1.934 2.109 -0.926 1.00 0.00 O ATOM 759 CB ASP A 50 4.515 3.411 -0.347 1.00 0.00 C ATOM 760 CG ASP A 50 4.212 4.895 -0.301 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.715 5.632 -1.174 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.474 5.322 0.612 1.00 0.00 O ATOM 0 H ASP A 50 4.976 4.440 -2.589 1.00 0.00 H new ATOM 0 HA ASP A 50 4.474 1.745 -1.709 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.997 2.912 0.472 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.583 3.257 -0.190 1.00 0.00 H new ATOM 767 N ARG A 51 2.021 3.381 -2.776 1.00 0.00 N ATOM 768 CA ARG A 51 0.575 3.404 -2.948 1.00 0.00 C ATOM 769 C ARG A 51 0.175 2.882 -4.320 1.00 0.00 C ATOM 770 O ARG A 51 0.764 3.253 -5.336 1.00 0.00 O ATOM 771 CB ARG A 51 0.042 4.825 -2.760 1.00 0.00 C ATOM 772 CG ARG A 51 -1.474 4.902 -2.655 1.00 0.00 C ATOM 773 CD ARG A 51 -1.950 6.345 -2.658 1.00 0.00 C ATOM 774 NE ARG A 51 -1.878 6.940 -3.989 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.713 8.242 -4.215 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.633 9.096 -3.202 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.630 8.691 -5.460 1.00 0.00 N ATOM 0 H ARG A 51 2.541 3.898 -3.485 1.00 0.00 H new ATOM 0 HA ARG A 51 0.139 2.751 -2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.482 5.252 -1.859 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.371 5.440 -3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.927 4.365 -3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.804 4.409 -1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.977 6.389 -2.296 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.343 6.929 -1.966 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.959 6.321 -4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.698 8.756 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.507 10.092 -3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.693 8.040 -6.242 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.504 9.688 -5.635 1.00 0.00 H new ATOM 791 N VAL A 52 -0.841 2.030 -4.341 1.00 0.00 N ATOM 792 CA VAL A 52 -1.345 1.472 -5.586 1.00 0.00 C ATOM 793 C VAL A 52 -2.859 1.613 -5.632 1.00 0.00 C ATOM 794 O VAL A 52 -3.565 1.058 -4.791 1.00 0.00 O ATOM 795 CB VAL A 52 -0.962 -0.012 -5.752 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.415 -0.535 -7.109 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.539 -0.195 -5.578 1.00 0.00 C ATOM 0 H VAL A 52 -1.333 1.710 -3.507 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.888 2.027 -6.405 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.471 -0.589 -4.979 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.135 -1.584 -7.207 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.497 -0.439 -7.193 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.937 0.043 -7.900 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.793 -1.248 -5.698 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.067 0.394 -6.328 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.833 0.138 -4.583 1.00 0.00 H new ATOM 807 N TRP A 53 -3.354 2.373 -6.604 1.00 0.00 N ATOM 808 CA TRP A 53 -4.790 2.606 -6.732 1.00 0.00 C ATOM 809 C TRP A 53 -5.483 1.414 -7.376 1.00 0.00 C ATOM 810 O TRP A 53 -5.047 0.911 -8.410 1.00 0.00 O ATOM 811 CB TRP A 53 -5.064 3.849 -7.591 1.00 0.00 C ATOM 812 CG TRP A 53 -4.875 5.178 -6.912 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.341 6.306 -7.468 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.234 5.528 -5.575 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.362 7.338 -6.561 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.898 6.881 -5.387 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.808 4.830 -4.521 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -5.119 7.543 -4.183 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -6.028 5.484 -3.325 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.683 6.830 -3.164 1.00 0.00 C ATOM 0 H TRP A 53 -2.785 2.837 -7.312 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.183 2.756 -5.726 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.411 3.814 -8.463 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.089 3.794 -7.957 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -3.958 6.376 -8.475 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.033 8.288 -6.734 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.078 3.791 -4.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.854 8.583 -4.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.474 4.948 -2.500 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.866 7.314 -2.216 1.00 0.00 H new ATOM 831 N VAL A 54 -6.572 0.973 -6.755 1.00 0.00 N ATOM 832 CA VAL A 54 -7.337 -0.147 -7.266 1.00 0.00 C ATOM 833 C VAL A 54 -8.740 0.315 -7.663 1.00 0.00 C ATOM 834 O VAL A 54 -9.662 0.303 -6.848 1.00 0.00 O ATOM 835 CB VAL A 54 -7.420 -1.274 -6.216 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.499 -2.290 -6.572 1.00 0.00 C ATOM 837 CG2 VAL A 54 -6.067 -1.956 -6.069 1.00 0.00 C ATOM 0 H VAL A 54 -6.941 1.379 -5.895 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.831 -0.540 -8.148 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.694 -0.826 -5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.530 -3.070 -5.811 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.467 -1.791 -6.620 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.273 -2.737 -7.540 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.138 -2.750 -5.325 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.768 -2.382 -7.027 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.324 -1.225 -5.750 1.00 0.00 H new ATOM 847 N ILE A 55 -8.883 0.739 -8.917 1.00 0.00 N ATOM 848 CA ILE A 55 -10.164 1.222 -9.424 1.00 0.00 C ATOM 849 C ILE A 55 -11.084 0.070 -9.790 1.00 0.00 C ATOM 850 O ILE A 55 -10.753 -0.762 -10.633 1.00 0.00 O ATOM 851 CB ILE A 55 -9.985 2.116 -10.667 1.00 0.00 C ATOM 852 CG1 ILE A 55 -8.784 3.048 -10.501 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.250 2.919 -10.925 1.00 0.00 C ATOM 854 CD1 ILE A 55 -8.874 3.937 -9.282 1.00 0.00 C ATOM 0 H ILE A 55 -8.126 0.758 -9.601 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.610 1.807 -8.620 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.797 1.473 -11.527 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.876 2.449 -10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -8.693 3.672 -11.390 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.110 3.546 -11.806 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.085 2.239 -11.093 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.464 3.549 -10.061 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.989 4.571 -9.228 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.764 4.562 -9.352 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.934 3.320 -8.385 1.00 0.00 H new ATOM 866 N VAL A 56 -12.247 0.037 -9.153 1.00 0.00 N ATOM 867 CA VAL A 56 -13.221 -1.004 -9.415 1.00 0.00 C ATOM 868 C VAL A 56 -14.552 -0.413 -9.866 1.00 0.00 C ATOM 869 O VAL A 56 -14.807 0.779 -9.693 1.00 0.00 O ATOM 870 CB VAL A 56 -13.452 -1.889 -8.173 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.175 -2.626 -7.792 1.00 0.00 C ATOM 872 CG2 VAL A 56 -13.958 -1.052 -7.009 1.00 0.00 C ATOM 0 H VAL A 56 -12.535 0.720 -8.453 1.00 0.00 H new ATOM 0 HA VAL A 56 -12.814 -1.621 -10.216 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.212 -2.631 -8.417 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.360 -3.244 -6.914 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.859 -3.259 -8.621 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.391 -1.903 -7.568 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.115 -1.693 -6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.222 -0.285 -6.765 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -14.899 -0.577 -7.285 1.00 0.00 H new ATOM 882 N ASN A 57 -15.398 -1.256 -10.446 1.00 0.00 N ATOM 883 CA ASN A 57 -16.701 -0.823 -10.928 1.00 0.00 C ATOM 884 C ASN A 57 -17.735 -0.821 -9.807 1.00 0.00 C ATOM 885 O ASN A 57 -17.420 -1.102 -8.651 1.00 0.00 O ATOM 886 CB ASN A 57 -17.167 -1.724 -12.072 1.00 0.00 C ATOM 887 CG ASN A 57 -17.404 -3.155 -11.627 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.480 -3.444 -10.433 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.528 -4.060 -12.590 1.00 0.00 N ATOM 0 H ASN A 57 -15.203 -2.246 -10.594 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.600 0.198 -11.295 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.088 -1.322 -12.495 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.420 -1.713 -12.866 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.693 -5.038 -12.352 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.458 -3.777 -13.568 1.00 0.00 H new ATOM 896 N ASP A 58 -18.971 -0.492 -10.163 1.00 0.00 N ATOM 897 CA ASP A 58 -20.064 -0.438 -9.198 1.00 0.00 C ATOM 898 C ASP A 58 -20.223 -1.762 -8.454 1.00 0.00 C ATOM 899 O ASP A 58 -20.797 -1.804 -7.366 1.00 0.00 O ATOM 900 CB ASP A 58 -21.374 -0.087 -9.908 1.00 0.00 C ATOM 901 CG ASP A 58 -21.761 1.368 -9.724 1.00 0.00 C ATOM 902 OD1 ASP A 58 -22.074 1.758 -8.580 1.00 0.00 O ATOM 903 OD2 ASP A 58 -21.751 2.117 -10.724 1.00 0.00 O ATOM 0 H ASP A 58 -19.243 -0.257 -11.118 1.00 0.00 H new ATOM 0 HA ASP A 58 -19.823 0.334 -8.468 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.276 -0.302 -10.972 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -22.172 -0.723 -9.526 1.00 0.00 H new ATOM 908 N HIS A 59 -19.727 -2.843 -9.050 1.00 0.00 N ATOM 909 CA HIS A 59 -19.832 -4.164 -8.440 1.00 0.00 C ATOM 910 C HIS A 59 -18.624 -4.473 -7.561 1.00 0.00 C ATOM 911 O HIS A 59 -18.696 -5.325 -6.674 1.00 0.00 O ATOM 912 CB HIS A 59 -19.970 -5.236 -9.523 1.00 0.00 C ATOM 913 CG HIS A 59 -21.308 -5.234 -10.194 1.00 0.00 C ATOM 914 ND1 HIS A 59 -22.443 -5.743 -9.603 1.00 0.00 N ATOM 915 CD2 HIS A 59 -21.690 -4.774 -11.409 1.00 0.00 C ATOM 916 CE1 HIS A 59 -23.467 -5.594 -10.423 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.037 -5.010 -11.525 1.00 0.00 N ATOM 0 H HIS A 59 -19.250 -2.830 -9.952 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.720 -4.167 -7.809 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -19.195 -5.085 -10.274 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.796 -6.216 -9.078 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -21.054 -4.309 -12.148 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -24.484 -5.899 -10.225 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -23.613 -4.772 -12.333 1.00 0.00 H new ATOM 926 N GLY A 60 -17.513 -3.787 -7.809 1.00 0.00 N ATOM 927 CA GLY A 60 -16.310 -4.020 -7.030 1.00 0.00 C ATOM 928 C GLY A 60 -15.254 -4.778 -7.815 1.00 0.00 C ATOM 929 O GLY A 60 -14.363 -5.397 -7.233 1.00 0.00 O ATOM 0 H GLY A 60 -17.424 -3.075 -8.534 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.900 -3.064 -6.703 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.565 -4.582 -6.131 1.00 0.00 H new ATOM 933 N VAL A 61 -15.352 -4.717 -9.142 1.00 0.00 N ATOM 934 CA VAL A 61 -14.398 -5.387 -10.018 1.00 0.00 C ATOM 935 C VAL A 61 -13.394 -4.379 -10.560 1.00 0.00 C ATOM 936 O VAL A 61 -13.772 -3.294 -10.980 1.00 0.00 O ATOM 937 CB VAL A 61 -15.113 -6.081 -11.196 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.127 -6.882 -12.031 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.236 -6.971 -10.686 1.00 0.00 C ATOM 0 H VAL A 61 -16.086 -4.208 -9.634 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.880 -6.146 -9.432 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.547 -5.312 -11.834 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.654 -7.362 -12.855 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.362 -6.216 -12.429 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.657 -7.643 -11.408 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.730 -7.453 -11.530 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -15.824 -7.732 -10.023 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -16.959 -6.366 -10.139 1.00 0.00 H new ATOM 949 N VAL A 62 -12.110 -4.726 -10.533 1.00 0.00 N ATOM 950 CA VAL A 62 -11.073 -3.821 -11.021 1.00 0.00 C ATOM 951 C VAL A 62 -11.211 -3.587 -12.520 1.00 0.00 C ATOM 952 O VAL A 62 -11.046 -4.505 -13.322 1.00 0.00 O ATOM 953 CB VAL A 62 -9.656 -4.344 -10.717 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.608 -3.358 -11.212 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.485 -4.595 -9.228 1.00 0.00 C ATOM 0 H VAL A 62 -11.765 -5.619 -10.182 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.212 -2.878 -10.492 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.520 -5.289 -11.243 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.613 -3.743 -10.989 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.713 -3.225 -12.289 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.746 -2.399 -10.713 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.478 -4.964 -9.035 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.642 -3.665 -8.682 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.213 -5.337 -8.898 1.00 0.00 H new ATOM 965 N THR A 63 -11.513 -2.346 -12.887 1.00 0.00 N ATOM 966 CA THR A 63 -11.675 -1.985 -14.290 1.00 0.00 C ATOM 967 C THR A 63 -10.401 -1.376 -14.860 1.00 0.00 C ATOM 968 O THR A 63 -10.097 -1.544 -16.040 1.00 0.00 O ATOM 969 CB THR A 63 -12.828 -0.997 -14.455 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.509 0.250 -13.863 1.00 0.00 O ATOM 971 CG2 THR A 63 -14.126 -1.478 -13.844 1.00 0.00 C ATOM 0 H THR A 63 -11.650 -1.575 -12.234 1.00 0.00 H new ATOM 0 HA THR A 63 -11.896 -2.900 -14.840 1.00 0.00 H new ATOM 0 HB THR A 63 -12.970 -0.899 -15.531 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.259 0.869 -13.981 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.901 -0.727 -13.998 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.427 -2.413 -14.318 1.00 0.00 H new ATOM 0 HG23 THR A 63 -13.987 -1.641 -12.775 1.00 0.00 H new ATOM 979 N SER A 64 -9.663 -0.657 -14.024 1.00 0.00 N ATOM 980 CA SER A 64 -8.432 -0.017 -14.468 1.00 0.00 C ATOM 981 C SER A 64 -7.204 -0.761 -13.957 1.00 0.00 C ATOM 982 O SER A 64 -7.272 -1.495 -12.970 1.00 0.00 O ATOM 983 CB SER A 64 -8.389 1.443 -14.007 1.00 0.00 C ATOM 984 OG SER A 64 -9.440 2.196 -14.589 1.00 0.00 O ATOM 0 H SER A 64 -9.893 -0.503 -13.042 1.00 0.00 H new ATOM 0 HA SER A 64 -8.419 -0.047 -15.558 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.466 1.486 -12.921 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.429 1.884 -14.277 1.00 0.00 H new ATOM 0 HG SER A 64 -9.390 3.123 -14.276 1.00 0.00 H new ATOM 990 N VAL A 65 -6.080 -0.553 -14.634 1.00 0.00 N ATOM 991 CA VAL A 65 -4.823 -1.192 -14.261 1.00 0.00 C ATOM 992 C VAL A 65 -4.330 -0.700 -12.905 1.00 0.00 C ATOM 993 O VAL A 65 -4.019 0.477 -12.750 1.00 0.00 O ATOM 994 CB VAL A 65 -3.718 -0.905 -15.289 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.561 -1.874 -15.115 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.263 -0.958 -16.710 1.00 0.00 C ATOM 0 H VAL A 65 -6.014 0.057 -15.449 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.027 -2.262 -14.221 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.347 0.105 -15.113 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.789 -1.655 -15.852 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.146 -1.769 -14.113 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.917 -2.895 -15.255 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.459 -0.751 -17.416 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.672 -1.949 -16.906 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.049 -0.212 -16.826 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.231 -1.590 -11.908 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.743 -1.232 -10.584 1.00 0.00 C ATOM 1008 C PRO A 66 -2.222 -1.152 -10.575 1.00 0.00 C ATOM 1009 O PRO A 66 -1.541 -2.157 -10.392 1.00 0.00 O ATOM 1010 CB PRO A 66 -4.230 -2.379 -9.683 1.00 0.00 C ATOM 1011 CG PRO A 66 -4.958 -3.336 -10.577 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.563 -3.009 -11.987 1.00 0.00 C ATOM 0 HA PRO A 66 -4.103 -0.257 -10.254 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.391 -2.869 -9.190 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.886 -2.005 -8.898 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -4.697 -4.366 -10.333 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.036 -3.241 -10.447 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.713 -3.606 -12.318 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.376 -3.196 -12.689 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.689 0.043 -10.789 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.252 0.236 -10.814 1.00 0.00 C ATOM 1021 C HIS A 67 0.174 1.323 -9.841 1.00 0.00 C ATOM 1022 O HIS A 67 -0.582 2.251 -9.554 1.00 0.00 O ATOM 1023 CB HIS A 67 0.214 0.594 -12.226 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.568 1.712 -12.848 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -1.921 1.644 -13.086 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -0.180 2.936 -13.269 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -2.333 2.779 -13.623 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -1.294 3.581 -13.746 1.00 0.00 N ATOM 0 H HIS A 67 -2.233 0.891 -10.947 1.00 0.00 H new ATOM 0 HA HIS A 67 0.214 -0.701 -10.509 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.267 0.872 -12.193 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.138 -0.289 -12.860 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -2.515 0.841 -12.880 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.823 3.334 -13.236 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -3.348 3.010 -13.912 1.00 0.00 H new ATOM 1037 N ILE A 68 1.398 1.194 -9.345 1.00 0.00 N ATOM 1038 CA ILE A 68 1.969 2.151 -8.409 1.00 0.00 C ATOM 1039 C ILE A 68 1.610 3.587 -8.808 1.00 0.00 C ATOM 1040 O ILE A 68 2.070 4.094 -9.831 1.00 0.00 O ATOM 1041 CB ILE A 68 3.506 1.957 -8.333 1.00 0.00 C ATOM 1042 CG1 ILE A 68 3.883 1.258 -7.030 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.254 3.273 -8.464 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.345 0.874 -6.952 1.00 0.00 C ATOM 0 H ILE A 68 2.022 0.422 -9.581 1.00 0.00 H new ATOM 0 HA ILE A 68 1.547 1.973 -7.420 1.00 0.00 H new ATOM 0 HB ILE A 68 3.801 1.332 -9.176 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.642 1.913 -6.193 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.274 0.361 -6.918 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.327 3.089 -8.405 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.017 3.732 -9.424 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.956 3.943 -7.657 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.542 0.382 -6.000 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.587 0.194 -7.769 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.961 1.770 -7.032 1.00 0.00 H new ATOM 1056 N THR A 69 0.755 4.217 -8.007 1.00 0.00 N ATOM 1057 CA THR A 69 0.307 5.582 -8.276 1.00 0.00 C ATOM 1058 C THR A 69 -0.148 6.263 -6.988 1.00 0.00 C ATOM 1059 O THR A 69 0.691 6.926 -6.346 1.00 0.00 O ATOM 1060 CB THR A 69 -0.831 5.569 -9.304 1.00 0.00 C ATOM 1061 OG1 THR A 69 -0.337 5.257 -10.595 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.586 6.879 -9.405 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.338 6.125 -6.630 1.00 0.00 O ATOM 0 H THR A 69 0.357 3.803 -7.164 1.00 0.00 H new ATOM 0 HA THR A 69 1.144 6.148 -8.684 1.00 0.00 H new ATOM 0 HB THR A 69 -1.523 4.807 -8.945 1.00 0.00 H new ATOM 0 HG1 THR A 69 0.594 4.959 -10.526 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.374 6.788 -10.153 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.029 7.119 -8.438 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.899 7.673 -9.697 1.00 0.00 H new