USER MOD reduce.3.24.130724 H: found=0, std=0, add=545, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 547 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 18 LYS NZ :NH3+ 178:sc= -4.46! (180deg=-0.78) USER MOD Set 1.2: A 51 HIS : no HD1:sc= -6.41! C(o=-11!,f=-11!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 172:sc= -0.57 USER MOD Single : A 15 ASN :FLIP amide:sc= -2.24 F(o=-5.3!,f=-2.2) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.18 F(o=-1.5!,f=-0.18) USER MOD Single : A 19 GLN :FLIP amide:sc= -5.75! C(o=-7.8!,f=-5.7!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.224 USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= -0.0107 K(o=-0.011,f=-4.1!) USER MOD Single : A 31 LYS NZ :NH3+ -144:sc= -0.152 (180deg=-1.3!) USER MOD Single : A 45 ASN :FLIP amide:sc= -7.6! C(o=-9.2!,f=-7.6!) USER MOD Single : A 46 GLN : amide:sc= -1.74 K(o=-1.7,f=-3.7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS :FLIP no HE2:sc= -0.666 F(o=-2.6,f=-0.67) USER MOD Single : A 60 MET CE :methyl -127:sc= -1.65 (180deg=-5.62!) USER MOD Single : A 61 CYS SG : rot -78:sc= -2.11! USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -173:sc= -0.329 USER MOD Single : A 67 LYS NZ :NH3+ 172:sc= -0.352 (180deg=-0.466) USER MOD Single : A 72 HIS :FLIP no HE2:sc= -1.16 F(o=-2.3!,f=-1.2) USER MOD Single : A 73 LYS NZ :NH3+ 163:sc= -0.0038 (180deg=-0.24) USER MOD Single : A 75 ASN : amide:sc= -0.305 K(o=-0.3,f=-1.9!) USER MOD Single : A 77 GLN : amide:sc= -0.34 X(o=-0.34,f=-0.6) USER MOD Single : A 79 ASN : amide:sc= -0.396 K(o=-0.4,f=-1.3) USER MOD Single : A 80 LYS NZ :NH3+ 149:sc= -0.128 (180deg=-0.666) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 3.369 50.361 1.673 1.00 0.00 N ATOM 93 CA LYS A 8 3.668 49.006 2.110 1.00 0.00 C ATOM 94 C LYS A 8 5.171 48.821 2.316 1.00 0.00 C ATOM 95 O LYS A 8 5.968 49.699 1.983 1.00 0.00 O ATOM 96 CB LYS A 8 3.155 48.007 1.076 1.00 0.00 C ATOM 97 CG LYS A 8 1.665 48.254 0.818 1.00 0.00 C ATOM 98 CD LYS A 8 0.863 47.984 2.096 1.00 0.00 C ATOM 99 CE LYS A 8 -0.530 47.469 1.723 1.00 0.00 C ATOM 100 NZ LYS A 8 -0.455 46.010 1.428 1.00 0.00 N1+ ATOM 0 HA LYS A 8 3.169 48.830 3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.717 48.108 0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.309 46.988 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.509 49.282 0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.314 47.607 0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.380 47.251 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.779 48.897 2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.228 47.651 2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.909 48.008 0.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.400 45.658 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.199 45.849 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.111 45.503 2.268 1.00 0.00 H new ATOM 114 N PHE A 9 5.546 47.677 2.878 1.00 0.00 N ATOM 115 CA PHE A 9 6.951 47.380 3.145 1.00 0.00 C ATOM 116 C PHE A 9 7.696 46.996 1.871 1.00 0.00 C ATOM 117 O PHE A 9 7.141 46.346 0.986 1.00 0.00 O ATOM 118 CB PHE A 9 7.046 46.220 4.135 1.00 0.00 C ATOM 119 CG PHE A 9 6.722 46.709 5.524 1.00 0.00 C ATOM 120 CD1 PHE A 9 7.744 47.188 6.348 1.00 0.00 C ATOM 121 CD2 PHE A 9 5.405 46.667 5.995 1.00 0.00 C ATOM 122 CE1 PHE A 9 7.449 47.641 7.641 1.00 0.00 C ATOM 123 CE2 PHE A 9 5.109 47.120 7.286 1.00 0.00 C ATOM 124 CZ PHE A 9 6.133 47.601 8.112 1.00 0.00 C ATOM 0 H PHE A 9 4.898 46.940 3.158 1.00 0.00 H new ATOM 0 HA PHE A 9 7.409 48.279 3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.355 45.427 3.848 1.00 0.00 H new ATOM 0 HB3 PHE A 9 8.049 45.793 4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 9 8.762 47.209 5.988 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.617 46.285 5.363 1.00 0.00 H new ATOM 0 HE1 PHE A 9 8.238 48.021 8.273 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.091 47.099 7.645 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.906 47.941 9.112 1.00 0.00 H new ATOM 134 N THR A 10 8.964 47.395 1.794 1.00 0.00 N ATOM 135 CA THR A 10 9.780 47.078 0.627 1.00 0.00 C ATOM 136 C THR A 10 10.281 45.651 0.719 1.00 0.00 C ATOM 137 O THR A 10 10.273 45.053 1.789 1.00 0.00 O ATOM 138 CB THR A 10 10.998 48.000 0.548 1.00 0.00 C ATOM 139 OG1 THR A 10 11.866 47.723 1.639 1.00 0.00 O ATOM 140 CG2 THR A 10 10.555 49.459 0.596 1.00 0.00 C ATOM 0 H THR A 10 9.443 47.932 2.517 1.00 0.00 H new ATOM 0 HA THR A 10 9.159 47.211 -0.259 1.00 0.00 H new ATOM 0 HB THR A 10 11.523 47.825 -0.391 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.705 48.216 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 10 11.430 50.107 0.539 1.00 0.00 H new ATOM 0 HG22 THR A 10 9.894 49.667 -0.246 1.00 0.00 H new ATOM 0 HG23 THR A 10 10.024 49.647 1.529 1.00 0.00 H new ATOM 148 N ASP A 11 10.723 45.111 -0.405 1.00 0.00 N ATOM 149 CA ASP A 11 11.235 43.753 -0.421 1.00 0.00 C ATOM 150 C ASP A 11 12.387 43.608 0.569 1.00 0.00 C ATOM 151 O ASP A 11 12.476 42.610 1.281 1.00 0.00 O ATOM 152 CB ASP A 11 11.693 43.386 -1.830 1.00 0.00 C ATOM 153 CG ASP A 11 10.479 43.194 -2.733 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.396 43.000 -2.204 1.00 0.00 O1- ATOM 155 OD2 ASP A 11 10.649 43.242 -3.940 1.00 0.00 O ATOM 0 H ASP A 11 10.738 45.586 -1.307 1.00 0.00 H new ATOM 0 HA ASP A 11 10.438 43.072 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.335 44.171 -2.230 1.00 0.00 H new ATOM 0 HB3 ASP A 11 12.286 42.472 -1.803 1.00 0.00 H new ATOM 160 N ASP A 12 13.257 44.618 0.633 1.00 0.00 N ATOM 161 CA ASP A 12 14.376 44.575 1.571 1.00 0.00 C ATOM 162 C ASP A 12 13.846 44.558 2.992 1.00 0.00 C ATOM 163 O ASP A 12 14.270 43.756 3.820 1.00 0.00 O ATOM 164 CB ASP A 12 15.283 45.795 1.386 1.00 0.00 C ATOM 165 CG ASP A 12 16.054 45.687 0.077 1.00 0.00 C ATOM 166 OD1 ASP A 12 16.178 44.582 -0.425 1.00 0.00 O1- ATOM 167 OD2 ASP A 12 16.516 46.710 -0.402 1.00 0.00 O ATOM 0 H ASP A 12 13.210 45.459 0.058 1.00 0.00 H new ATOM 0 HA ASP A 12 14.956 43.672 1.378 1.00 0.00 H new ATOM 0 HB2 ASP A 12 14.684 46.706 1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 12 15.980 45.869 2.221 1.00 0.00 H new ATOM 172 N GLU A 13 12.896 45.443 3.255 1.00 0.00 N ATOM 173 CA GLU A 13 12.285 45.527 4.569 1.00 0.00 C ATOM 174 C GLU A 13 11.482 44.265 4.842 1.00 0.00 C ATOM 175 O GLU A 13 11.493 43.727 5.949 1.00 0.00 O ATOM 176 CB GLU A 13 11.364 46.739 4.611 1.00 0.00 C ATOM 177 CG GLU A 13 12.194 48.022 4.508 1.00 0.00 C ATOM 178 CD GLU A 13 13.011 48.223 5.780 1.00 0.00 C ATOM 179 OE1 GLU A 13 12.850 47.431 6.695 1.00 0.00 O1- ATOM 180 OE2 GLU A 13 13.787 49.163 5.821 1.00 0.00 O ATOM 0 H GLU A 13 12.533 46.112 2.575 1.00 0.00 H new ATOM 0 HA GLU A 13 13.060 45.627 5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.647 46.692 3.791 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.790 46.739 5.537 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.858 47.966 3.645 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.537 48.877 4.350 1.00 0.00 H new ATOM 187 N TRP A 14 10.795 43.795 3.811 1.00 0.00 N ATOM 188 CA TRP A 14 9.995 42.596 3.925 1.00 0.00 C ATOM 189 C TRP A 14 10.903 41.416 4.245 1.00 0.00 C ATOM 190 O TRP A 14 10.643 40.651 5.169 1.00 0.00 O ATOM 191 CB TRP A 14 9.258 42.371 2.609 1.00 0.00 C ATOM 192 CG TRP A 14 8.019 41.574 2.832 1.00 0.00 C ATOM 193 CD1 TRP A 14 7.730 40.413 2.209 1.00 0.00 C ATOM 194 CD2 TRP A 14 6.890 41.869 3.703 1.00 0.00 C ATOM 195 NE1 TRP A 14 6.484 39.977 2.631 1.00 0.00 N ATOM 196 CE2 TRP A 14 5.927 40.844 3.555 1.00 0.00 C ATOM 197 CE3 TRP A 14 6.609 42.918 4.596 1.00 0.00 C ATOM 198 CZ2 TRP A 14 4.724 40.865 4.269 1.00 0.00 C ATOM 199 CZ3 TRP A 14 5.403 42.940 5.313 1.00 0.00 C ATOM 200 CH2 TRP A 14 4.464 41.917 5.151 1.00 0.00 C ATOM 0 H TRP A 14 10.779 44.229 2.888 1.00 0.00 H new ATOM 0 HA TRP A 14 9.264 42.698 4.727 1.00 0.00 H new ATOM 0 HB2 TRP A 14 9.004 43.331 2.160 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.909 41.852 1.905 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.365 39.906 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.033 39.123 2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.327 43.713 4.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.001 40.073 4.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.199 43.753 5.994 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.538 41.940 5.707 1.00 0.00 H new ATOM 211 N ASN A 15 11.985 41.278 3.481 1.00 0.00 N ATOM 212 CA ASN A 15 12.930 40.193 3.709 1.00 0.00 C ATOM 213 C ASN A 15 13.447 40.228 5.147 1.00 0.00 C ATOM 214 O ASN A 15 13.590 39.187 5.790 1.00 0.00 O ATOM 215 CB ASN A 15 14.099 40.312 2.734 1.00 0.00 C ATOM 216 CG ASN A 15 13.602 40.131 1.302 1.00 0.00 C ATOM 217 OD1 ASN A 15 12.318 40.096 1.063 1.00 0.00 O flip ATOM 218 ND2 ASN A 15 14.403 40.025 0.375 1.00 0.00 N flip ATOM 0 H ASN A 15 12.225 41.898 2.707 1.00 0.00 H new ATOM 0 HA ASN A 15 12.419 39.244 3.545 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.576 41.286 2.842 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.854 39.560 2.964 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.405 40.052 0.562 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.065 39.910 -0.580 1.00 0.00 H new ATOM 225 N GLN A 16 13.698 41.430 5.658 1.00 0.00 N ATOM 226 CA GLN A 16 14.160 41.570 7.037 1.00 0.00 C ATOM 227 C GLN A 16 13.069 41.032 7.955 1.00 0.00 C ATOM 228 O GLN A 16 13.328 40.287 8.908 1.00 0.00 O ATOM 229 CB GLN A 16 14.422 43.049 7.355 1.00 0.00 C ATOM 230 CG GLN A 16 15.615 43.553 6.537 1.00 0.00 C ATOM 231 CD GLN A 16 15.653 45.080 6.553 1.00 0.00 C ATOM 232 OE1 GLN A 16 15.486 45.736 5.435 1.00 0.00 O flip ATOM 233 NE2 GLN A 16 15.838 45.689 7.606 1.00 0.00 N flip ATOM 0 H GLN A 16 13.592 42.308 5.149 1.00 0.00 H new ATOM 0 HA GLN A 16 15.088 41.016 7.182 1.00 0.00 H new ATOM 0 HB2 GLN A 16 13.536 43.642 7.126 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.622 43.172 8.420 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.542 43.154 6.948 1.00 0.00 H new ATOM 0 HG3 GLN A 16 15.540 43.194 5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 16 15.968 45.174 8.477 1.00 0.00 H new ATOM 0 HE22 GLN A 16 15.861 46.709 7.608 1.00 0.00 H new ATOM 242 N LEU A 17 11.836 41.412 7.633 1.00 0.00 N ATOM 243 CA LEU A 17 10.677 40.974 8.394 1.00 0.00 C ATOM 244 C LEU A 17 10.557 39.457 8.361 1.00 0.00 C ATOM 245 O LEU A 17 10.197 38.836 9.360 1.00 0.00 O ATOM 246 CB LEU A 17 9.409 41.601 7.817 1.00 0.00 C ATOM 247 CG LEU A 17 8.188 41.061 8.561 1.00 0.00 C ATOM 248 CD1 LEU A 17 8.275 41.451 10.037 1.00 0.00 C ATOM 249 CD2 LEU A 17 6.918 41.657 7.949 1.00 0.00 C ATOM 0 H LEU A 17 11.616 42.024 6.847 1.00 0.00 H new ATOM 0 HA LEU A 17 10.802 41.294 9.429 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.453 42.686 7.909 1.00 0.00 H new ATOM 0 HB3 LEU A 17 9.330 41.374 6.754 1.00 0.00 H new ATOM 0 HG LEU A 17 8.160 39.975 8.475 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.404 41.066 10.567 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.181 41.029 10.472 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.302 42.537 10.125 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.045 41.274 8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.947 42.743 8.036 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.856 41.379 6.897 1.00 0.00 H new ATOM 261 N LYS A 18 10.865 38.856 7.217 1.00 0.00 N ATOM 262 CA LYS A 18 10.786 37.407 7.103 1.00 0.00 C ATOM 263 C LYS A 18 11.694 36.758 8.134 1.00 0.00 C ATOM 264 O LYS A 18 11.310 35.795 8.795 1.00 0.00 O ATOM 265 CB LYS A 18 11.214 36.964 5.708 1.00 0.00 C ATOM 266 CG LYS A 18 10.209 37.475 4.686 1.00 0.00 C ATOM 267 CD LYS A 18 10.561 36.913 3.313 1.00 0.00 C ATOM 268 CE LYS A 18 9.627 37.507 2.264 1.00 0.00 C ATOM 269 NZ LYS A 18 9.052 36.403 1.447 1.00 0.00 N1+ ATOM 0 H LYS A 18 11.166 39.340 6.371 1.00 0.00 H new ATOM 0 HA LYS A 18 9.755 37.100 7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.208 37.349 5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.275 35.877 5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.200 37.173 4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.221 38.565 4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.597 37.147 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.473 35.827 3.320 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.830 38.073 2.747 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.171 38.203 1.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.387 36.796 0.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.817 35.903 0.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.549 35.737 2.068 1.00 0.00 H new ATOM 283 N GLN A 19 12.904 37.296 8.260 1.00 0.00 N ATOM 284 CA GLN A 19 13.865 36.762 9.211 1.00 0.00 C ATOM 285 C GLN A 19 13.275 36.789 10.611 1.00 0.00 C ATOM 286 O GLN A 19 13.395 35.821 11.361 1.00 0.00 O ATOM 287 CB GLN A 19 15.143 37.606 9.189 1.00 0.00 C ATOM 288 CG GLN A 19 15.819 37.545 7.811 1.00 0.00 C ATOM 289 CD GLN A 19 15.061 36.622 6.862 1.00 0.00 C ATOM 290 OE1 GLN A 19 15.232 35.332 6.947 1.00 0.00 O flip ATOM 291 NE2 GLN A 19 14.298 37.091 6.020 1.00 0.00 N flip ATOM 0 H GLN A 19 13.237 38.094 7.719 1.00 0.00 H new ATOM 0 HA GLN A 19 14.101 35.735 8.934 1.00 0.00 H new ATOM 0 HB2 GLN A 19 14.904 38.641 9.435 1.00 0.00 H new ATOM 0 HB3 GLN A 19 15.833 37.248 9.953 1.00 0.00 H new ATOM 0 HG2 GLN A 19 15.870 38.547 7.384 1.00 0.00 H new ATOM 0 HG3 GLN A 19 16.845 37.193 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 19 14.167 38.101 5.957 1.00 0.00 H new ATOM 0 HE22 GLN A 19 13.796 36.471 5.385 1.00 0.00 H new ATOM 300 N ASP A 20 12.628 37.896 10.964 1.00 0.00 N ATOM 301 CA ASP A 20 12.026 38.005 12.285 1.00 0.00 C ATOM 302 C ASP A 20 10.937 36.959 12.473 1.00 0.00 C ATOM 303 O ASP A 20 10.873 36.304 13.510 1.00 0.00 O ATOM 304 CB ASP A 20 11.433 39.396 12.493 1.00 0.00 C ATOM 305 CG ASP A 20 12.546 40.415 12.700 1.00 0.00 C ATOM 306 OD1 ASP A 20 13.687 40.001 12.816 1.00 0.00 O1- ATOM 307 OD2 ASP A 20 12.241 41.595 12.744 1.00 0.00 O ATOM 0 H ASP A 20 12.509 38.714 10.366 1.00 0.00 H new ATOM 0 HA ASP A 20 12.811 37.836 13.021 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.830 39.675 11.629 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.769 39.391 13.357 1.00 0.00 H new ATOM 312 N PHE A 21 10.079 36.793 11.467 1.00 0.00 N ATOM 313 CA PHE A 21 9.015 35.807 11.575 1.00 0.00 C ATOM 314 C PHE A 21 9.625 34.421 11.701 1.00 0.00 C ATOM 315 O PHE A 21 9.254 33.645 12.575 1.00 0.00 O ATOM 316 CB PHE A 21 8.091 35.857 10.352 1.00 0.00 C ATOM 317 CG PHE A 21 7.156 37.050 10.434 1.00 0.00 C ATOM 318 CD1 PHE A 21 7.457 38.137 11.265 1.00 0.00 C ATOM 319 CD2 PHE A 21 5.980 37.062 9.668 1.00 0.00 C ATOM 320 CE1 PHE A 21 6.588 39.233 11.326 1.00 0.00 C ATOM 321 CE2 PHE A 21 5.112 38.159 9.732 1.00 0.00 C ATOM 322 CZ PHE A 21 5.416 39.244 10.562 1.00 0.00 C ATOM 0 H PHE A 21 10.100 37.315 10.591 1.00 0.00 H new ATOM 0 HA PHE A 21 8.420 36.033 12.460 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.687 35.918 9.442 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.510 34.937 10.291 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.359 38.129 11.858 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.744 36.224 9.028 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.823 40.072 11.964 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.208 38.168 9.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.746 40.090 10.613 1.00 0.00 H new ATOM 332 N ILE A 22 10.583 34.128 10.831 1.00 0.00 N ATOM 333 CA ILE A 22 11.256 32.841 10.862 1.00 0.00 C ATOM 334 C ILE A 22 11.901 32.634 12.227 1.00 0.00 C ATOM 335 O ILE A 22 11.701 31.606 12.873 1.00 0.00 O ATOM 336 CB ILE A 22 12.310 32.796 9.757 1.00 0.00 C ATOM 337 CG1 ILE A 22 11.609 32.938 8.406 1.00 0.00 C ATOM 338 CG2 ILE A 22 13.055 31.464 9.803 1.00 0.00 C ATOM 339 CD1 ILE A 22 12.616 33.392 7.354 1.00 0.00 C ATOM 0 H ILE A 22 10.908 34.761 10.100 1.00 0.00 H new ATOM 0 HA ILE A 22 10.535 32.041 10.694 1.00 0.00 H new ATOM 0 HB ILE A 22 13.024 33.607 9.898 1.00 0.00 H new ATOM 0 HG12 ILE A 22 11.165 31.986 8.113 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.795 33.659 8.481 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.805 31.439 9.012 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.544 31.354 10.771 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.348 30.647 9.659 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.116 33.493 6.391 1.00 0.00 H new ATOM 0 HD12 ILE A 22 13.039 34.353 7.646 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.414 32.654 7.272 1.00 0.00 H new ATOM 351 N SER A 23 12.671 33.621 12.663 1.00 0.00 N ATOM 352 CA SER A 23 13.328 33.537 13.956 1.00 0.00 C ATOM 353 C SER A 23 12.295 33.293 15.053 1.00 0.00 C ATOM 354 O SER A 23 12.509 32.492 15.957 1.00 0.00 O ATOM 355 CB SER A 23 14.086 34.836 14.243 1.00 0.00 C ATOM 356 OG SER A 23 14.618 34.792 15.560 1.00 0.00 O ATOM 0 H SER A 23 12.854 34.480 12.145 1.00 0.00 H new ATOM 0 HA SER A 23 14.034 32.706 13.938 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.890 34.968 13.519 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.418 35.691 14.137 1.00 0.00 H new ATOM 0 HG SER A 23 15.105 35.623 15.744 1.00 0.00 H new ATOM 362 N GLY A 24 11.168 33.984 14.965 1.00 0.00 N ATOM 363 CA GLY A 24 10.112 33.830 15.959 1.00 0.00 C ATOM 364 C GLY A 24 9.617 32.390 16.042 1.00 0.00 C ATOM 365 O GLY A 24 9.358 31.880 17.131 1.00 0.00 O ATOM 0 H GLY A 24 10.960 34.652 14.223 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.483 34.143 16.935 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.279 34.487 15.709 1.00 0.00 H new ATOM 369 N ILE A 25 9.483 31.733 14.894 1.00 0.00 N ATOM 370 CA ILE A 25 9.008 30.351 14.880 1.00 0.00 C ATOM 371 C ILE A 25 10.083 29.407 15.416 1.00 0.00 C ATOM 372 O ILE A 25 9.783 28.463 16.149 1.00 0.00 O ATOM 373 CB ILE A 25 8.631 29.936 13.454 1.00 0.00 C ATOM 374 CG1 ILE A 25 7.606 30.917 12.873 1.00 0.00 C ATOM 375 CG2 ILE A 25 8.025 28.533 13.473 1.00 0.00 C ATOM 376 CD1 ILE A 25 6.520 31.211 13.909 1.00 0.00 C ATOM 0 H ILE A 25 9.692 32.125 13.976 1.00 0.00 H new ATOM 0 HA ILE A 25 8.129 30.287 15.521 1.00 0.00 H new ATOM 0 HB ILE A 25 9.529 29.944 12.836 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.101 31.843 12.580 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.158 30.497 11.973 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.757 28.239 12.458 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.752 27.828 13.875 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.133 28.531 14.099 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.796 31.909 13.489 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.015 30.284 14.180 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.974 31.650 14.797 1.00 0.00 H new ATOM 388 N LEU A 26 11.333 29.664 15.045 1.00 0.00 N ATOM 389 CA LEU A 26 12.442 28.823 15.493 1.00 0.00 C ATOM 390 C LEU A 26 12.782 29.085 16.962 1.00 0.00 C ATOM 391 O LEU A 26 13.254 28.192 17.664 1.00 0.00 O ATOM 392 CB LEU A 26 13.674 29.070 14.612 1.00 0.00 C ATOM 393 CG LEU A 26 14.591 30.120 15.252 1.00 0.00 C ATOM 394 CD1 LEU A 26 15.359 29.501 16.423 1.00 0.00 C ATOM 395 CD2 LEU A 26 15.593 30.629 14.210 1.00 0.00 C ATOM 0 H LEU A 26 11.604 30.440 14.441 1.00 0.00 H new ATOM 0 HA LEU A 26 12.136 27.781 15.402 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.221 28.138 14.472 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.360 29.407 13.624 1.00 0.00 H new ATOM 0 HG LEU A 26 13.981 30.947 15.615 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.008 30.254 16.871 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.653 29.139 17.170 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.964 28.669 16.062 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.244 31.375 14.665 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.194 29.796 13.846 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.054 31.079 13.376 1.00 0.00 H new ATOM 407 N GLU A 27 12.534 30.310 17.421 1.00 0.00 N ATOM 408 CA GLU A 27 12.817 30.672 18.813 1.00 0.00 C ATOM 409 C GLU A 27 11.801 30.046 19.765 1.00 0.00 C ATOM 410 O GLU A 27 12.135 29.677 20.892 1.00 0.00 O ATOM 411 CB GLU A 27 12.791 32.192 18.980 1.00 0.00 C ATOM 412 CG GLU A 27 14.047 32.811 18.363 1.00 0.00 C ATOM 413 CD GLU A 27 13.936 34.331 18.400 1.00 0.00 C ATOM 414 OE1 GLU A 27 12.819 34.820 18.469 1.00 0.00 O1- ATOM 415 OE2 GLU A 27 14.963 34.984 18.351 1.00 0.00 O ATOM 0 H GLU A 27 12.141 31.064 16.857 1.00 0.00 H new ATOM 0 HA GLU A 27 13.808 30.291 19.058 1.00 0.00 H new ATOM 0 HB2 GLU A 27 11.902 32.603 18.502 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.732 32.448 20.038 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.932 32.487 18.911 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.166 32.469 17.335 1.00 0.00 H new ATOM 422 N ASN A 28 10.560 29.937 19.308 1.00 0.00 N ATOM 423 CA ASN A 28 9.499 29.362 20.126 1.00 0.00 C ATOM 424 C ASN A 28 9.426 27.855 19.922 1.00 0.00 C ATOM 425 O ASN A 28 9.679 27.358 18.826 1.00 0.00 O ATOM 426 CB ASN A 28 8.157 29.986 19.742 1.00 0.00 C ATOM 427 CG ASN A 28 8.127 31.456 20.141 1.00 0.00 C ATOM 428 OD1 ASN A 28 9.009 31.924 20.861 1.00 0.00 O ATOM 429 ND2 ASN A 28 7.153 32.214 19.720 1.00 0.00 N ATOM 0 H ASN A 28 10.264 30.238 18.379 1.00 0.00 H new ATOM 0 HA ASN A 28 9.718 29.569 21.173 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.997 29.890 18.668 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.345 29.451 20.234 1.00 0.00 H new ATOM 0 HD21 ASN A 28 7.120 33.198 19.987 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.424 31.823 19.124 1.00 0.00 H new ATOM 436 N GLU A 29 9.068 27.123 20.971 1.00 0.00 N ATOM 437 CA GLU A 29 8.964 25.677 20.842 1.00 0.00 C ATOM 438 C GLU A 29 8.003 25.344 19.705 1.00 0.00 C ATOM 439 O GLU A 29 8.071 24.270 19.108 1.00 0.00 O ATOM 440 CB GLU A 29 8.439 25.043 22.129 1.00 0.00 C ATOM 441 CG GLU A 29 8.682 23.536 22.059 1.00 0.00 C ATOM 442 CD GLU A 29 7.732 22.800 22.995 1.00 0.00 C ATOM 443 OE1 GLU A 29 7.445 23.327 24.056 1.00 0.00 O1- ATOM 444 OE2 GLU A 29 7.306 21.713 22.636 1.00 0.00 O ATOM 0 H GLU A 29 8.850 27.495 21.896 1.00 0.00 H new ATOM 0 HA GLU A 29 9.958 25.280 20.637 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.945 25.469 22.995 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.376 25.250 22.247 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.539 23.185 21.037 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.714 23.315 22.331 1.00 0.00 H new ATOM 451 N GLN A 30 7.102 26.282 19.427 1.00 0.00 N ATOM 452 CA GLN A 30 6.102 26.111 18.373 1.00 0.00 C ATOM 453 C GLN A 30 6.734 25.635 17.065 1.00 0.00 C ATOM 454 O GLN A 30 6.037 25.161 16.167 1.00 0.00 O ATOM 455 CB GLN A 30 5.393 27.445 18.115 1.00 0.00 C ATOM 456 CG GLN A 30 4.652 27.900 19.375 1.00 0.00 C ATOM 457 CD GLN A 30 3.950 29.228 19.108 1.00 0.00 C ATOM 458 OE1 GLN A 30 4.090 29.798 18.025 1.00 0.00 O ATOM 459 NE2 GLN A 30 3.204 29.763 20.036 1.00 0.00 N ATOM 0 H GLN A 30 7.043 27.174 19.919 1.00 0.00 H new ATOM 0 HA GLN A 30 5.393 25.356 18.712 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.120 28.201 17.819 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.690 27.338 17.289 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.923 27.146 19.672 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.354 28.008 20.202 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.088 29.291 20.933 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.737 30.653 19.864 1.00 0.00 H new ATOM 468 N LYS A 31 8.048 25.787 16.951 1.00 0.00 N ATOM 469 CA LYS A 31 8.756 25.390 15.735 1.00 0.00 C ATOM 470 C LYS A 31 8.422 23.958 15.340 1.00 0.00 C ATOM 471 O LYS A 31 8.532 23.591 14.170 1.00 0.00 O ATOM 472 CB LYS A 31 10.259 25.492 15.955 1.00 0.00 C ATOM 473 CG LYS A 31 10.732 24.267 16.741 1.00 0.00 C ATOM 474 CD LYS A 31 12.141 24.516 17.281 1.00 0.00 C ATOM 475 CE LYS A 31 13.074 23.401 16.806 1.00 0.00 C ATOM 476 NZ LYS A 31 12.483 22.077 17.146 1.00 0.00 N1+ ATOM 0 H LYS A 31 8.644 26.180 17.680 1.00 0.00 H new ATOM 0 HA LYS A 31 8.440 26.061 14.936 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.777 25.548 14.997 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.499 26.405 16.500 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.047 24.064 17.564 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.728 23.387 16.098 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.508 25.483 16.937 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.124 24.551 18.370 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.228 23.476 15.730 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.052 23.506 17.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.241 21.415 17.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.826 22.185 17.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.968 21.705 16.323 1.00 0.00 H new ATOM 490 N ASP A 32 8.029 23.145 16.311 1.00 0.00 N ATOM 491 CA ASP A 32 7.702 21.758 16.017 1.00 0.00 C ATOM 492 C ASP A 32 6.653 21.685 14.911 1.00 0.00 C ATOM 493 O ASP A 32 6.637 20.735 14.130 1.00 0.00 O ATOM 494 CB ASP A 32 7.196 21.038 17.272 1.00 0.00 C ATOM 495 CG ASP A 32 6.024 21.797 17.882 1.00 0.00 C ATOM 496 OD1 ASP A 32 6.128 23.004 18.009 1.00 0.00 O ATOM 497 OD2 ASP A 32 5.040 21.157 18.216 1.00 0.00 O1- ATOM 0 H ASP A 32 7.930 23.415 17.290 1.00 0.00 H new ATOM 0 HA ASP A 32 8.610 21.259 15.678 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.888 20.024 17.018 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.002 20.954 18.001 1.00 0.00 H new ATOM 502 N LEU A 33 5.785 22.694 14.837 1.00 0.00 N ATOM 503 CA LEU A 33 4.758 22.704 13.800 1.00 0.00 C ATOM 504 C LEU A 33 5.411 22.817 12.422 1.00 0.00 C ATOM 505 O LEU A 33 4.971 22.181 11.467 1.00 0.00 O ATOM 506 CB LEU A 33 3.777 23.868 13.999 1.00 0.00 C ATOM 507 CG LEU A 33 2.854 23.596 15.194 1.00 0.00 C ATOM 508 CD1 LEU A 33 1.730 22.646 14.771 1.00 0.00 C ATOM 509 CD2 LEU A 33 3.646 22.965 16.343 1.00 0.00 C ATOM 0 H LEU A 33 5.772 23.496 15.467 1.00 0.00 H new ATOM 0 HA LEU A 33 4.201 21.770 13.869 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.330 24.793 14.162 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.182 24.008 13.097 1.00 0.00 H new ATOM 0 HG LEU A 33 2.429 24.541 15.531 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.076 22.455 15.622 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.154 23.100 13.965 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.159 21.706 14.425 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.979 22.777 17.185 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.083 22.024 16.010 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.440 23.644 16.654 1.00 0.00 H new ATOM 521 N VAL A 34 6.473 23.618 12.336 1.00 0.00 N ATOM 522 CA VAL A 34 7.192 23.797 11.079 1.00 0.00 C ATOM 523 C VAL A 34 7.806 22.474 10.643 1.00 0.00 C ATOM 524 O VAL A 34 7.778 22.116 9.466 1.00 0.00 O ATOM 525 CB VAL A 34 8.302 24.844 11.264 1.00 0.00 C ATOM 526 CG1 VAL A 34 9.532 24.459 10.441 1.00 0.00 C ATOM 527 CG2 VAL A 34 7.801 26.212 10.797 1.00 0.00 C ATOM 0 H VAL A 34 6.852 24.150 13.119 1.00 0.00 H new ATOM 0 HA VAL A 34 6.495 24.139 10.313 1.00 0.00 H new ATOM 0 HB VAL A 34 8.571 24.886 12.320 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.312 25.208 10.580 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.900 23.487 10.769 1.00 0.00 H new ATOM 0 HG13 VAL A 34 9.262 24.407 9.386 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.590 26.953 10.929 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.526 26.159 9.744 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.930 26.501 11.385 1.00 0.00 H new ATOM 537 N ALA A 35 8.369 21.762 11.608 1.00 0.00 N ATOM 538 CA ALA A 35 9.007 20.485 11.332 1.00 0.00 C ATOM 539 C ALA A 35 8.005 19.483 10.762 1.00 0.00 C ATOM 540 O ALA A 35 8.311 18.766 9.809 1.00 0.00 O ATOM 541 CB ALA A 35 9.623 19.934 12.618 1.00 0.00 C ATOM 0 H ALA A 35 8.397 22.047 12.587 1.00 0.00 H new ATOM 0 HA ALA A 35 9.789 20.641 10.589 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.101 18.977 12.411 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.366 20.637 12.996 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.842 19.795 13.365 1.00 0.00 H new ATOM 689 N ASN A 45 11.567 26.419 8.367 1.00 0.00 N ATOM 690 CA ASN A 45 10.608 27.503 8.534 1.00 0.00 C ATOM 691 C ASN A 45 9.671 27.601 7.335 1.00 0.00 C ATOM 692 O ASN A 45 8.827 28.496 7.270 1.00 0.00 O ATOM 693 CB ASN A 45 11.356 28.819 8.740 1.00 0.00 C ATOM 694 CG ASN A 45 12.219 28.712 9.994 1.00 0.00 C ATOM 695 OD1 ASN A 45 13.498 28.951 9.920 1.00 0.00 O flip ATOM 696 ND2 ASN A 45 11.713 28.395 11.071 1.00 0.00 N flip ATOM 0 HA ASN A 45 9.997 27.295 9.412 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.979 29.037 7.872 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.648 29.642 8.840 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.712 28.208 11.129 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.295 28.319 11.905 1.00 0.00 H new ATOM 703 N GLN A 46 9.813 26.667 6.397 1.00 0.00 N ATOM 704 CA GLN A 46 8.957 26.652 5.216 1.00 0.00 C ATOM 705 C GLN A 46 9.181 27.917 4.389 1.00 0.00 C ATOM 706 O GLN A 46 8.232 28.527 3.918 1.00 0.00 O ATOM 707 CB GLN A 46 7.495 26.602 5.670 1.00 0.00 C ATOM 708 CG GLN A 46 7.313 25.474 6.690 1.00 0.00 C ATOM 709 CD GLN A 46 5.923 25.551 7.312 1.00 0.00 C ATOM 710 OE1 GLN A 46 5.690 24.995 8.384 1.00 0.00 O ATOM 711 NE2 GLN A 46 4.979 26.208 6.697 1.00 0.00 N ATOM 0 H GLN A 46 10.505 25.919 6.431 1.00 0.00 H new ATOM 0 HA GLN A 46 9.196 25.781 4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.208 27.556 6.112 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.842 26.439 4.812 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.450 24.508 6.204 1.00 0.00 H new ATOM 0 HG3 GLN A 46 8.073 25.550 7.468 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.174 26.669 5.808 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.046 26.261 7.105 1.00 0.00 H new ATOM 720 N LEU A 47 10.438 28.317 4.248 1.00 0.00 N ATOM 721 CA LEU A 47 10.775 29.542 3.519 1.00 0.00 C ATOM 722 C LEU A 47 9.901 29.762 2.278 1.00 0.00 C ATOM 723 O LEU A 47 9.251 30.801 2.158 1.00 0.00 O ATOM 724 CB LEU A 47 12.256 29.519 3.126 1.00 0.00 C ATOM 725 CG LEU A 47 13.099 29.548 4.402 1.00 0.00 C ATOM 726 CD1 LEU A 47 14.561 29.224 4.084 1.00 0.00 C ATOM 727 CD2 LEU A 47 13.013 30.939 5.033 1.00 0.00 C ATOM 0 H LEU A 47 11.242 27.816 4.626 1.00 0.00 H new ATOM 0 HA LEU A 47 10.578 30.378 4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 47 12.480 28.624 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.494 30.376 2.496 1.00 0.00 H new ATOM 0 HG LEU A 47 12.716 28.800 5.096 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.147 29.249 5.003 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.625 28.231 3.639 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.953 29.961 3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.613 30.963 5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 47 13.390 31.681 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.975 31.164 5.277 1.00 0.00 H new ATOM 739 N ASP A 48 9.908 28.820 1.343 1.00 0.00 N ATOM 740 CA ASP A 48 9.132 28.990 0.112 1.00 0.00 C ATOM 741 C ASP A 48 7.644 29.208 0.401 1.00 0.00 C ATOM 742 O ASP A 48 7.041 30.177 -0.076 1.00 0.00 O ATOM 743 CB ASP A 48 9.294 27.751 -0.771 1.00 0.00 C ATOM 744 CG ASP A 48 10.755 27.595 -1.180 1.00 0.00 C ATOM 745 OD1 ASP A 48 11.525 28.505 -0.919 1.00 0.00 O ATOM 746 OD2 ASP A 48 11.085 26.569 -1.749 1.00 0.00 O1- ATOM 0 H ASP A 48 10.430 27.946 1.406 1.00 0.00 H new ATOM 0 HA ASP A 48 9.512 29.875 -0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.961 26.864 -0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.666 27.840 -1.658 1.00 0.00 H new ATOM 751 N LEU A 49 7.059 28.324 1.195 1.00 0.00 N ATOM 752 CA LEU A 49 5.649 28.453 1.537 1.00 0.00 C ATOM 753 C LEU A 49 5.431 29.659 2.443 1.00 0.00 C ATOM 754 O LEU A 49 4.409 30.341 2.356 1.00 0.00 O ATOM 755 CB LEU A 49 5.147 27.187 2.232 1.00 0.00 C ATOM 756 CG LEU A 49 5.101 26.026 1.236 1.00 0.00 C ATOM 757 CD1 LEU A 49 4.074 26.325 0.143 1.00 0.00 C ATOM 758 CD2 LEU A 49 6.478 25.833 0.599 1.00 0.00 C ATOM 0 H LEU A 49 7.530 27.520 1.610 1.00 0.00 H new ATOM 0 HA LEU A 49 5.086 28.595 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.803 26.936 3.066 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.154 27.360 2.648 1.00 0.00 H new ATOM 0 HG LEU A 49 4.816 25.116 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.044 25.496 -0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.090 26.453 0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.355 27.239 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.439 25.005 -0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.768 26.744 0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.210 25.612 1.375 1.00 0.00 H new ATOM 770 N LEU A 50 6.386 29.895 3.335 1.00 0.00 N ATOM 771 CA LEU A 50 6.279 31.000 4.277 1.00 0.00 C ATOM 772 C LEU A 50 6.132 32.315 3.518 1.00 0.00 C ATOM 773 O LEU A 50 5.292 33.144 3.867 1.00 0.00 O ATOM 774 CB LEU A 50 7.527 31.045 5.172 1.00 0.00 C ATOM 775 CG LEU A 50 7.192 31.683 6.519 1.00 0.00 C ATOM 776 CD1 LEU A 50 8.427 31.622 7.421 1.00 0.00 C ATOM 777 CD2 LEU A 50 6.783 33.140 6.315 1.00 0.00 C ATOM 0 H LEU A 50 7.237 29.340 3.425 1.00 0.00 H new ATOM 0 HA LEU A 50 5.399 30.852 4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.909 30.036 5.325 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.316 31.613 4.679 1.00 0.00 H new ATOM 0 HG LEU A 50 6.367 31.143 6.983 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.196 32.076 8.385 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.718 30.582 7.570 1.00 0.00 H new ATOM 0 HD13 LEU A 50 9.247 32.165 6.952 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.545 33.590 7.279 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.604 33.687 5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.907 33.185 5.668 1.00 0.00 H new ATOM 789 N HIS A 51 6.947 32.504 2.478 1.00 0.00 N ATOM 790 CA HIS A 51 6.882 33.725 1.683 1.00 0.00 C ATOM 791 C HIS A 51 5.518 33.877 1.022 1.00 0.00 C ATOM 792 O HIS A 51 4.932 34.960 1.044 1.00 0.00 O ATOM 793 CB HIS A 51 7.950 33.709 0.594 1.00 0.00 C ATOM 794 CG HIS A 51 9.325 33.697 1.199 1.00 0.00 C ATOM 795 ND1 HIS A 51 10.462 33.826 0.419 1.00 0.00 N ATOM 796 CD2 HIS A 51 9.769 33.548 2.491 1.00 0.00 C ATOM 797 CE1 HIS A 51 11.526 33.752 1.237 1.00 0.00 C ATOM 798 NE2 HIS A 51 11.161 33.581 2.510 1.00 0.00 N ATOM 0 H HIS A 51 7.652 31.833 2.172 1.00 0.00 H new ATOM 0 HA HIS A 51 7.051 34.563 2.359 1.00 0.00 H new ATOM 0 HB2 HIS A 51 7.818 32.831 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 51 7.837 34.584 -0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.136 33.424 3.357 1.00 0.00 H new ATOM 0 HE1 HIS A 51 12.551 33.822 0.905 1.00 0.00 H new ATOM 0 HE2 HIS A 51 11.771 33.493 3.323 1.00 0.00 H new ATOM 807 N LYS A 52 5.019 32.795 0.418 1.00 0.00 N ATOM 808 CA LYS A 52 3.720 32.854 -0.253 1.00 0.00 C ATOM 809 C LYS A 52 2.639 33.210 0.763 1.00 0.00 C ATOM 810 O LYS A 52 1.858 34.134 0.551 1.00 0.00 O ATOM 811 CB LYS A 52 3.408 31.507 -0.928 1.00 0.00 C ATOM 812 CG LYS A 52 4.388 31.273 -2.089 1.00 0.00 C ATOM 813 CD LYS A 52 4.112 29.903 -2.731 1.00 0.00 C ATOM 814 CE LYS A 52 5.180 29.589 -3.790 1.00 0.00 C ATOM 815 NZ LYS A 52 6.201 28.659 -3.222 1.00 0.00 N1+ ATOM 0 H LYS A 52 5.483 31.887 0.380 1.00 0.00 H new ATOM 0 HA LYS A 52 3.747 33.623 -1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.488 30.698 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.383 31.503 -1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.281 32.062 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.415 31.315 -1.725 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.110 29.128 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.123 29.901 -3.189 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.714 29.140 -4.667 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.659 30.511 -4.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.920 28.451 -3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.655 29.103 -2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.740 27.775 -2.928 1.00 0.00 H new ATOM 829 N TRP A 53 2.620 32.481 1.872 1.00 0.00 N ATOM 830 CA TRP A 53 1.658 32.730 2.939 1.00 0.00 C ATOM 831 C TRP A 53 1.770 34.180 3.401 1.00 0.00 C ATOM 832 O TRP A 53 0.795 34.931 3.408 1.00 0.00 O ATOM 833 CB TRP A 53 2.003 31.800 4.102 1.00 0.00 C ATOM 834 CG TRP A 53 0.908 31.765 5.119 1.00 0.00 C ATOM 835 CD1 TRP A 53 -0.142 30.912 5.100 1.00 0.00 C ATOM 836 CD2 TRP A 53 0.756 32.578 6.318 1.00 0.00 C ATOM 837 NE1 TRP A 53 -0.932 31.151 6.210 1.00 0.00 N ATOM 838 CE2 TRP A 53 -0.422 32.172 6.989 1.00 0.00 C ATOM 839 CE3 TRP A 53 1.513 33.624 6.878 1.00 0.00 C ATOM 840 CZ2 TRP A 53 -0.828 32.773 8.182 1.00 0.00 C ATOM 841 CZ3 TRP A 53 1.105 34.232 8.077 1.00 0.00 C ATOM 842 CH2 TRP A 53 -0.063 33.809 8.727 1.00 0.00 C ATOM 0 H TRP A 53 3.262 31.710 2.056 1.00 0.00 H new ATOM 0 HA TRP A 53 0.642 32.549 2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 53 2.182 30.794 3.724 1.00 0.00 H new ATOM 0 HB3 TRP A 53 2.928 32.133 4.573 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.332 30.166 4.342 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -1.786 30.637 6.427 1.00 0.00 H new ATOM 0 HE3 TRP A 53 2.412 33.961 6.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -1.726 32.440 8.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.695 35.031 8.501 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -0.371 34.283 9.647 1.00 0.00 H new ATOM 853 N LEU A 54 2.983 34.550 3.783 1.00 0.00 N ATOM 854 CA LEU A 54 3.266 35.896 4.256 1.00 0.00 C ATOM 855 C LEU A 54 2.863 36.942 3.215 1.00 0.00 C ATOM 856 O LEU A 54 2.114 37.867 3.523 1.00 0.00 O ATOM 857 CB LEU A 54 4.763 35.991 4.545 1.00 0.00 C ATOM 858 CG LEU A 54 5.107 37.374 5.080 1.00 0.00 C ATOM 859 CD1 LEU A 54 4.676 37.488 6.545 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.617 37.599 4.965 1.00 0.00 C ATOM 0 H LEU A 54 3.793 33.931 3.774 1.00 0.00 H new ATOM 0 HA LEU A 54 2.689 36.094 5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.050 35.230 5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.330 35.793 3.635 1.00 0.00 H new ATOM 0 HG LEU A 54 4.580 38.130 4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.925 38.480 6.921 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.600 37.331 6.621 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.196 36.734 7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.868 38.589 5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.143 36.842 5.546 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.917 37.527 3.920 1.00 0.00 H new ATOM 872 N ASP A 55 3.359 36.796 1.986 1.00 0.00 N ATOM 873 CA ASP A 55 3.028 37.747 0.928 1.00 0.00 C ATOM 874 C ASP A 55 1.517 37.883 0.769 1.00 0.00 C ATOM 875 O ASP A 55 1.008 38.979 0.543 1.00 0.00 O ATOM 876 CB ASP A 55 3.640 37.307 -0.407 1.00 0.00 C ATOM 877 CG ASP A 55 5.115 37.693 -0.475 1.00 0.00 C ATOM 878 OD1 ASP A 55 5.633 38.163 0.523 1.00 0.00 O ATOM 879 OD2 ASP A 55 5.704 37.520 -1.532 1.00 0.00 O1- ATOM 0 H ASP A 55 3.982 36.040 1.702 1.00 0.00 H new ATOM 0 HA ASP A 55 3.443 38.714 1.213 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.535 36.228 -0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.099 37.771 -1.232 1.00 0.00 H new ATOM 884 N ARG A 56 0.805 36.762 0.873 1.00 0.00 N ATOM 885 CA ARG A 56 -0.649 36.774 0.727 1.00 0.00 C ATOM 886 C ARG A 56 -1.313 37.549 1.857 1.00 0.00 C ATOM 887 O ARG A 56 -2.363 38.163 1.665 1.00 0.00 O ATOM 888 CB ARG A 56 -1.204 35.343 0.699 1.00 0.00 C ATOM 889 CG ARG A 56 -2.719 35.393 0.452 1.00 0.00 C ATOM 890 CD ARG A 56 -3.299 33.973 0.464 1.00 0.00 C ATOM 891 NE ARG A 56 -4.697 33.986 0.030 1.00 0.00 N ATOM 892 CZ ARG A 56 -5.682 34.283 0.876 1.00 0.00 C ATOM 893 NH1 ARG A 56 -5.405 34.609 2.108 1.00 0.00 N ATOM 894 NH2 ARG A 56 -6.925 34.254 0.473 1.00 0.00 N1+ ATOM 0 H ARG A 56 1.207 35.842 1.056 1.00 0.00 H new ATOM 0 HA ARG A 56 -0.875 37.269 -0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.715 34.766 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.994 34.840 1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.201 35.998 1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.924 35.871 -0.506 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -2.714 33.329 -0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.228 33.553 1.467 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.921 33.763 -0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.435 34.636 2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.158 34.837 2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.143 34.003 -0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.677 34.482 1.123 1.00 0.00 H new ATOM 908 N HIS A 57 -0.711 37.509 3.038 1.00 0.00 N ATOM 909 CA HIS A 57 -1.281 38.207 4.188 1.00 0.00 C ATOM 910 C HIS A 57 -0.439 39.408 4.593 1.00 0.00 C ATOM 911 O HIS A 57 -0.633 39.956 5.668 1.00 0.00 O ATOM 912 CB HIS A 57 -1.393 37.262 5.384 1.00 0.00 C ATOM 913 CG HIS A 57 -2.276 36.102 5.030 1.00 0.00 C ATOM 914 ND1 HIS A 57 -1.990 34.807 4.680 1.00 0.00 N flip ATOM 915 CD2 HIS A 57 -3.661 36.200 5.020 1.00 0.00 C flip ATOM 916 CE1 HIS A 57 -3.174 34.110 4.454 1.00 0.00 C flip ATOM 917 NE2 HIS A 57 -4.149 34.996 4.670 1.00 0.00 N flip ATOM 0 H HIS A 57 0.158 37.010 3.226 1.00 0.00 H new ATOM 0 HA HIS A 57 -2.270 38.556 3.891 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -0.404 36.905 5.671 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.802 37.794 6.243 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -1.052 34.414 4.598 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.241 37.082 5.251 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -3.281 33.075 4.166 1.00 0.00 H new ATOM 926 N ARG A 58 0.480 39.826 3.736 1.00 0.00 N ATOM 927 CA ARG A 58 1.319 40.971 4.053 1.00 0.00 C ATOM 928 C ARG A 58 0.472 42.156 4.510 1.00 0.00 C ATOM 929 O ARG A 58 0.886 42.936 5.366 1.00 0.00 O ATOM 930 CB ARG A 58 2.124 41.366 2.826 1.00 0.00 C ATOM 931 CG ARG A 58 1.163 41.856 1.751 1.00 0.00 C ATOM 932 CD ARG A 58 1.924 42.038 0.446 1.00 0.00 C ATOM 933 NE ARG A 58 2.948 43.066 0.613 1.00 0.00 N ATOM 934 CZ ARG A 58 3.170 43.980 -0.327 1.00 0.00 C ATOM 935 NH1 ARG A 58 2.483 43.961 -1.438 1.00 0.00 N ATOM 936 NH2 ARG A 58 4.078 44.897 -0.138 1.00 0.00 N1+ ATOM 0 H ARG A 58 0.662 39.397 2.829 1.00 0.00 H new ATOM 0 HA ARG A 58 1.992 40.693 4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.839 42.148 3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.698 40.515 2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.353 41.140 1.617 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.708 42.799 2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.385 41.096 0.148 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.236 42.322 -0.351 1.00 0.00 H new ATOM 0 HE ARG A 58 3.504 43.083 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.773 43.243 -1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.656 44.664 -2.157 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.615 44.912 0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.251 45.600 -0.857 1.00 0.00 H new ATOM 950 N ASP A 59 -0.720 42.273 3.936 1.00 0.00 N ATOM 951 CA ASP A 59 -1.629 43.360 4.291 1.00 0.00 C ATOM 952 C ASP A 59 -1.931 43.316 5.787 1.00 0.00 C ATOM 953 O ASP A 59 -2.209 44.341 6.407 1.00 0.00 O ATOM 954 CB ASP A 59 -2.934 43.244 3.493 1.00 0.00 C ATOM 955 CG ASP A 59 -3.663 44.584 3.484 1.00 0.00 C ATOM 956 OD1 ASP A 59 -3.101 45.546 3.979 1.00 0.00 O ATOM 957 OD2 ASP A 59 -4.771 44.629 2.976 1.00 0.00 O1- ATOM 0 H ASP A 59 -1.079 41.634 3.227 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.152 44.310 4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.718 42.932 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.572 42.477 3.933 1.00 0.00 H new ATOM 962 N MET A 60 -1.877 42.116 6.354 1.00 0.00 N ATOM 963 CA MET A 60 -2.151 41.916 7.773 1.00 0.00 C ATOM 964 C MET A 60 -1.209 42.723 8.664 1.00 0.00 C ATOM 965 O MET A 60 -1.567 43.087 9.779 1.00 0.00 O ATOM 966 CB MET A 60 -1.986 40.435 8.116 1.00 0.00 C ATOM 967 CG MET A 60 -0.496 40.078 8.105 1.00 0.00 C ATOM 968 SD MET A 60 0.147 40.053 9.798 1.00 0.00 S ATOM 969 CE MET A 60 1.901 39.957 9.357 1.00 0.00 C ATOM 0 H MET A 60 -1.644 41.261 5.849 1.00 0.00 H new ATOM 0 HA MET A 60 -3.171 42.255 7.957 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.415 40.227 9.096 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.525 39.820 7.395 1.00 0.00 H new ATOM 0 HG2 MET A 60 -0.350 39.104 7.637 1.00 0.00 H new ATOM 0 HG3 MET A 60 0.056 40.804 7.508 1.00 0.00 H new ATOM 0 HE1 MET A 60 2.360 39.114 9.873 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.998 39.821 8.280 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.402 40.879 9.653 1.00 0.00 H new ATOM 979 N CYS A 61 0.003 42.969 8.184 1.00 0.00 N ATOM 980 CA CYS A 61 0.999 43.694 8.974 1.00 0.00 C ATOM 981 C CYS A 61 0.556 45.119 9.278 1.00 0.00 C ATOM 982 O CYS A 61 0.944 45.694 10.296 1.00 0.00 O ATOM 983 CB CYS A 61 2.325 43.742 8.208 1.00 0.00 C ATOM 984 SG CYS A 61 2.154 44.834 6.771 1.00 0.00 S ATOM 0 H CYS A 61 0.322 42.681 7.259 1.00 0.00 H new ATOM 0 HA CYS A 61 1.118 43.164 9.919 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.121 44.103 8.860 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.607 42.740 7.885 1.00 0.00 H new ATOM 0 HG CYS A 61 1.519 44.209 5.824 1.00 0.00 H new ATOM 990 N GLU A 62 -0.227 45.687 8.381 1.00 0.00 N ATOM 991 CA GLU A 62 -0.695 47.058 8.529 1.00 0.00 C ATOM 992 C GLU A 62 -1.822 47.182 9.550 1.00 0.00 C ATOM 993 O GLU A 62 -2.182 48.289 9.950 1.00 0.00 O ATOM 994 CB GLU A 62 -1.163 47.566 7.169 1.00 0.00 C ATOM 995 CG GLU A 62 0.012 47.507 6.194 1.00 0.00 C ATOM 996 CD GLU A 62 1.126 48.439 6.661 1.00 0.00 C ATOM 997 OE1 GLU A 62 0.865 49.253 7.530 1.00 0.00 O ATOM 998 OE2 GLU A 62 2.223 48.322 6.140 1.00 0.00 O1- ATOM 0 H GLU A 62 -0.556 45.220 7.536 1.00 0.00 H new ATOM 0 HA GLU A 62 0.134 47.661 8.900 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.990 46.957 6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.533 48.588 7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.386 46.486 6.125 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.319 47.794 5.196 1.00 0.00 H new ATOM 1005 N LYS A 63 -2.391 46.056 9.960 1.00 0.00 N ATOM 1006 CA LYS A 63 -3.490 46.078 10.921 1.00 0.00 C ATOM 1007 C LYS A 63 -2.998 46.153 12.360 1.00 0.00 C ATOM 1008 O LYS A 63 -3.743 45.835 13.286 1.00 0.00 O ATOM 1009 CB LYS A 63 -4.326 44.818 10.781 1.00 0.00 C ATOM 1010 CG LYS A 63 -5.015 44.794 9.427 1.00 0.00 C ATOM 1011 CD LYS A 63 -5.900 43.558 9.383 1.00 0.00 C ATOM 1012 CE LYS A 63 -6.631 43.481 8.050 1.00 0.00 C ATOM 1013 NZ LYS A 63 -7.868 42.677 8.238 1.00 0.00 N1+ ATOM 0 H LYS A 63 -2.115 45.125 9.648 1.00 0.00 H new ATOM 0 HA LYS A 63 -4.078 46.969 10.703 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.692 43.938 10.890 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -5.070 44.776 11.577 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.610 45.696 9.284 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.279 44.767 8.623 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.294 42.663 9.526 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.621 43.589 10.200 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.879 44.481 7.695 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.993 43.024 7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.381 42.614 7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.615 41.721 8.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.474 43.133 8.950 1.00 0.00 H new ATOM 1027 N TRP A 64 -1.770 46.595 12.559 1.00 0.00 N ATOM 1028 CA TRP A 64 -1.250 46.722 13.914 1.00 0.00 C ATOM 1029 C TRP A 64 0.080 47.461 13.919 1.00 0.00 C ATOM 1030 O TRP A 64 0.305 48.335 14.756 1.00 0.00 O ATOM 1031 CB TRP A 64 -1.100 45.350 14.588 1.00 0.00 C ATOM 1032 CG TRP A 64 -1.177 44.249 13.577 1.00 0.00 C ATOM 1033 CD1 TRP A 64 -0.347 44.108 12.522 1.00 0.00 C ATOM 1034 CD2 TRP A 64 -2.105 43.124 13.520 1.00 0.00 C ATOM 1035 NE1 TRP A 64 -0.703 42.972 11.822 1.00 0.00 N ATOM 1036 CE2 TRP A 64 -1.783 42.334 12.394 1.00 0.00 C ATOM 1037 CE3 TRP A 64 -3.185 42.718 14.326 1.00 0.00 C ATOM 1038 CZ2 TRP A 64 -2.504 41.185 12.077 1.00 0.00 C ATOM 1039 CZ3 TRP A 64 -3.914 41.560 14.007 1.00 0.00 C ATOM 1040 CH2 TRP A 64 -3.572 40.796 12.884 1.00 0.00 C ATOM 0 H TRP A 64 -1.123 46.868 11.819 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.972 47.303 14.487 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -0.147 45.301 15.114 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -1.883 45.219 15.335 1.00 0.00 H new ATOM 0 HD1 TRP A 64 0.463 44.775 12.267 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -0.225 42.644 10.983 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -3.455 43.300 15.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -2.237 40.599 11.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -4.742 41.258 14.631 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -4.135 39.906 12.644 1.00 0.00 H new ATOM 1051 N LYS A 65 0.951 47.113 12.977 1.00 0.00 N ATOM 1052 CA LYS A 65 2.258 47.753 12.874 1.00 0.00 C ATOM 1053 C LYS A 65 3.191 47.301 13.997 1.00 0.00 C ATOM 1054 O LYS A 65 4.403 47.497 13.920 1.00 0.00 O ATOM 1055 CB LYS A 65 2.100 49.273 12.921 1.00 0.00 C ATOM 1056 CG LYS A 65 3.422 49.926 12.535 1.00 0.00 C ATOM 1057 CD LYS A 65 3.334 51.431 12.775 1.00 0.00 C ATOM 1058 CE LYS A 65 4.583 52.105 12.209 1.00 0.00 C ATOM 1059 NZ LYS A 65 4.189 53.000 11.090 1.00 0.00 N1+ ATOM 0 H LYS A 65 0.776 46.393 12.276 1.00 0.00 H new ATOM 0 HA LYS A 65 2.700 47.457 11.923 1.00 0.00 H new ATOM 0 HB2 LYS A 65 1.311 49.590 12.239 1.00 0.00 H new ATOM 0 HB3 LYS A 65 1.803 49.589 13.921 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.236 49.500 13.122 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.647 49.726 11.487 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.441 51.835 12.299 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.247 51.637 13.842 1.00 0.00 H new ATOM 0 HE2 LYS A 65 5.087 52.677 12.988 1.00 0.00 H new ATOM 0 HE3 LYS A 65 5.290 51.353 11.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 5.035 53.462 10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 3.726 52.441 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 3.530 53.724 11.440 1.00 0.00 H new ATOM 1073 N SER A 66 2.630 46.696 15.038 1.00 0.00 N ATOM 1074 CA SER A 66 3.445 46.230 16.157 1.00 0.00 C ATOM 1075 C SER A 66 3.923 44.807 15.910 1.00 0.00 C ATOM 1076 O SER A 66 3.125 43.915 15.632 1.00 0.00 O ATOM 1077 CB SER A 66 2.639 46.275 17.450 1.00 0.00 C ATOM 1078 OG SER A 66 1.335 45.777 17.200 1.00 0.00 O ATOM 0 H SER A 66 1.630 46.518 15.132 1.00 0.00 H new ATOM 0 HA SER A 66 4.310 46.887 16.247 1.00 0.00 H new ATOM 0 HB2 SER A 66 3.129 45.678 18.220 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.586 47.297 17.825 1.00 0.00 H new ATOM 0 HG SER A 66 0.777 45.908 17.995 1.00 0.00 H new ATOM 1084 N LYS A 67 5.229 44.603 16.012 1.00 0.00 N ATOM 1085 CA LYS A 67 5.802 43.284 15.790 1.00 0.00 C ATOM 1086 C LYS A 67 5.240 42.235 16.747 1.00 0.00 C ATOM 1087 O LYS A 67 4.863 41.144 16.321 1.00 0.00 O ATOM 1088 CB LYS A 67 7.317 43.340 15.967 1.00 0.00 C ATOM 1089 CG LYS A 67 7.881 41.919 15.887 1.00 0.00 C ATOM 1090 CD LYS A 67 9.397 41.956 16.055 1.00 0.00 C ATOM 1091 CE LYS A 67 9.951 40.543 15.878 1.00 0.00 C ATOM 1092 NZ LYS A 67 10.043 39.882 17.210 1.00 0.00 N1+ ATOM 0 H LYS A 67 5.907 45.328 16.245 1.00 0.00 H new ATOM 0 HA LYS A 67 5.540 42.993 14.773 1.00 0.00 H new ATOM 0 HB2 LYS A 67 7.763 43.966 15.195 1.00 0.00 H new ATOM 0 HB3 LYS A 67 7.567 43.791 16.927 1.00 0.00 H new ATOM 0 HG2 LYS A 67 7.435 41.296 16.662 1.00 0.00 H new ATOM 0 HG3 LYS A 67 7.623 41.469 14.929 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.841 42.629 15.322 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.657 42.342 17.041 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.304 39.966 15.217 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.934 40.581 15.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 10.289 38.880 17.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.777 40.350 17.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 9.127 39.955 17.698 1.00 0.00 H new ATOM 1106 N GLU A 68 5.247 42.538 18.040 1.00 0.00 N ATOM 1107 CA GLU A 68 4.798 41.574 19.040 1.00 0.00 C ATOM 1108 C GLU A 68 3.353 41.143 18.807 1.00 0.00 C ATOM 1109 O GLU A 68 3.017 39.962 18.944 1.00 0.00 O ATOM 1110 CB GLU A 68 4.927 42.193 20.432 1.00 0.00 C ATOM 1111 CG GLU A 68 6.368 42.661 20.645 1.00 0.00 C ATOM 1112 CD GLU A 68 7.343 41.578 20.197 1.00 0.00 C ATOM 1113 OE1 GLU A 68 7.191 40.451 20.638 1.00 0.00 O1- ATOM 1114 OE2 GLU A 68 8.223 41.893 19.412 1.00 0.00 O ATOM 0 H GLU A 68 5.555 43.434 18.419 1.00 0.00 H new ATOM 0 HA GLU A 68 5.427 40.687 18.958 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.241 43.034 20.534 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.653 41.463 21.194 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.548 43.578 20.083 1.00 0.00 H new ATOM 0 HG3 GLU A 68 6.531 42.895 21.697 1.00 0.00 H new ATOM 1121 N ASP A 69 2.506 42.090 18.446 1.00 0.00 N ATOM 1122 CA ASP A 69 1.109 41.778 18.193 1.00 0.00 C ATOM 1123 C ASP A 69 0.983 40.872 16.969 1.00 0.00 C ATOM 1124 O ASP A 69 0.256 39.877 16.981 1.00 0.00 O ATOM 1125 CB ASP A 69 0.337 43.077 17.971 1.00 0.00 C ATOM 1126 CG ASP A 69 0.345 43.903 19.255 1.00 0.00 C ATOM 1127 OD1 ASP A 69 0.816 43.395 20.259 1.00 0.00 O ATOM 1128 OD2 ASP A 69 -0.123 45.029 19.216 1.00 0.00 O1- ATOM 0 H ASP A 69 2.756 43.071 18.322 1.00 0.00 H new ATOM 0 HA ASP A 69 0.694 41.252 19.053 1.00 0.00 H new ATOM 0 HB2 ASP A 69 0.788 43.646 17.158 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -0.689 42.856 17.675 1.00 0.00 H new ATOM 1133 N ILE A 70 1.712 41.222 15.919 1.00 0.00 N ATOM 1134 CA ILE A 70 1.692 40.453 14.682 1.00 0.00 C ATOM 1135 C ILE A 70 2.082 38.992 14.917 1.00 0.00 C ATOM 1136 O ILE A 70 1.413 38.080 14.431 1.00 0.00 O ATOM 1137 CB ILE A 70 2.661 41.092 13.685 1.00 0.00 C ATOM 1138 CG1 ILE A 70 2.153 42.482 13.299 1.00 0.00 C ATOM 1139 CG2 ILE A 70 2.755 40.230 12.427 1.00 0.00 C ATOM 1140 CD1 ILE A 70 3.280 43.286 12.640 1.00 0.00 C ATOM 0 H ILE A 70 2.326 42.036 15.899 1.00 0.00 H new ATOM 0 HA ILE A 70 0.676 40.463 14.287 1.00 0.00 H new ATOM 0 HB ILE A 70 3.645 41.171 14.147 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.310 42.393 12.614 1.00 0.00 H new ATOM 0 HG13 ILE A 70 1.791 43.005 14.184 1.00 0.00 H new ATOM 0 HG21 ILE A 70 3.446 40.690 11.721 1.00 0.00 H new ATOM 0 HG22 ILE A 70 3.116 39.236 12.693 1.00 0.00 H new ATOM 0 HG23 ILE A 70 1.770 40.147 11.968 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.911 44.275 12.368 1.00 0.00 H new ATOM 0 HD12 ILE A 70 4.110 43.389 13.339 1.00 0.00 H new ATOM 0 HD13 ILE A 70 3.621 42.767 11.744 1.00 0.00 H new ATOM 1152 N LEU A 71 3.172 38.778 15.650 1.00 0.00 N ATOM 1153 CA LEU A 71 3.643 37.421 15.926 1.00 0.00 C ATOM 1154 C LEU A 71 2.593 36.599 16.654 1.00 0.00 C ATOM 1155 O LEU A 71 2.402 35.421 16.352 1.00 0.00 O ATOM 1156 CB LEU A 71 4.910 37.453 16.774 1.00 0.00 C ATOM 1157 CG LEU A 71 6.072 38.006 15.952 1.00 0.00 C ATOM 1158 CD1 LEU A 71 7.306 38.136 16.847 1.00 0.00 C ATOM 1159 CD2 LEU A 71 6.384 37.046 14.801 1.00 0.00 C ATOM 0 H LEU A 71 3.742 39.518 16.060 1.00 0.00 H new ATOM 0 HA LEU A 71 3.851 36.957 14.962 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.751 38.072 17.657 1.00 0.00 H new ATOM 0 HB3 LEU A 71 5.148 36.449 17.126 1.00 0.00 H new ATOM 0 HG LEU A 71 5.803 38.983 15.551 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.138 38.531 16.264 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.087 38.814 17.672 1.00 0.00 H new ATOM 0 HD13 LEU A 71 7.573 37.156 17.243 1.00 0.00 H new ATOM 0 HD21 LEU A 71 7.213 37.440 14.213 1.00 0.00 H new ATOM 0 HD22 LEU A 71 6.656 36.071 15.204 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.505 36.943 14.165 1.00 0.00 H new ATOM 1171 N HIS A 72 1.912 37.216 17.611 1.00 0.00 N ATOM 1172 CA HIS A 72 0.888 36.497 18.360 1.00 0.00 C ATOM 1173 C HIS A 72 -0.171 35.952 17.406 1.00 0.00 C ATOM 1174 O HIS A 72 -0.615 34.805 17.534 1.00 0.00 O ATOM 1175 CB HIS A 72 0.237 37.420 19.392 1.00 0.00 C ATOM 1176 CG HIS A 72 1.227 37.752 20.481 1.00 0.00 C ATOM 1177 ND1 HIS A 72 1.682 38.949 20.975 1.00 0.00 N flip ATOM 1178 CD2 HIS A 72 1.858 36.771 21.230 1.00 0.00 C flip ATOM 1179 CE1 HIS A 72 2.574 38.718 22.017 1.00 0.00 C flip ATOM 1180 NE2 HIS A 72 2.644 37.390 22.130 1.00 0.00 N flip ATOM 0 H HIS A 72 2.044 38.190 17.883 1.00 0.00 H new ATOM 0 HA HIS A 72 1.358 35.664 18.883 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -0.106 38.335 18.909 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -0.641 36.938 19.821 1.00 0.00 H new ATOM 0 HD1 HIS A 72 1.408 39.869 20.630 1.00 0.00 H new ATOM 0 HD2 HIS A 72 1.740 35.704 21.113 1.00 0.00 H new ATOM 0 HE1 HIS A 72 3.098 39.455 22.608 1.00 0.00 H new ATOM 1189 N LYS A 73 -0.551 36.773 16.436 1.00 0.00 N ATOM 1190 CA LYS A 73 -1.542 36.356 15.449 1.00 0.00 C ATOM 1191 C LYS A 73 -1.019 35.203 14.588 1.00 0.00 C ATOM 1192 O LYS A 73 -1.704 34.196 14.422 1.00 0.00 O ATOM 1193 CB LYS A 73 -1.955 37.538 14.570 1.00 0.00 C ATOM 1194 CG LYS A 73 -3.042 38.353 15.285 1.00 0.00 C ATOM 1195 CD LYS A 73 -2.473 39.002 16.543 1.00 0.00 C ATOM 1196 CE LYS A 73 -3.593 39.720 17.300 1.00 0.00 C ATOM 1197 NZ LYS A 73 -4.483 38.712 17.944 1.00 0.00 N1+ ATOM 0 H LYS A 73 -0.194 37.720 16.310 1.00 0.00 H new ATOM 0 HA LYS A 73 -2.420 35.999 15.988 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.091 38.169 14.361 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -2.327 37.179 13.610 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -3.431 39.120 14.615 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -3.878 37.705 15.548 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -2.016 38.245 17.181 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -1.688 39.710 16.276 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.170 40.382 18.055 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -4.168 40.344 16.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -5.057 39.174 18.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.110 38.294 17.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -3.904 37.964 18.377 1.00 0.00 H new ATOM 1211 N LEU A 74 0.188 35.340 14.040 1.00 0.00 N ATOM 1212 CA LEU A 74 0.744 34.274 13.203 1.00 0.00 C ATOM 1213 C LEU A 74 0.834 32.960 13.968 1.00 0.00 C ATOM 1214 O LEU A 74 0.557 31.897 13.417 1.00 0.00 O ATOM 1215 CB LEU A 74 2.138 34.647 12.697 1.00 0.00 C ATOM 1216 CG LEU A 74 2.027 35.573 11.485 1.00 0.00 C ATOM 1217 CD1 LEU A 74 1.719 36.995 11.952 1.00 0.00 C ATOM 1218 CD2 LEU A 74 3.353 35.556 10.719 1.00 0.00 C ATOM 0 H LEU A 74 0.788 36.157 14.155 1.00 0.00 H new ATOM 0 HA LEU A 74 0.070 34.150 12.356 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.702 35.139 13.490 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.688 33.746 12.427 1.00 0.00 H new ATOM 0 HG LEU A 74 1.223 35.231 10.833 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.640 37.653 11.087 1.00 0.00 H new ATOM 0 HD12 LEU A 74 0.777 37.002 12.500 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.520 37.346 12.603 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.281 36.214 9.853 1.00 0.00 H new ATOM 0 HD22 LEU A 74 4.155 35.901 11.372 1.00 0.00 H new ATOM 0 HD23 LEU A 74 3.568 34.541 10.386 1.00 0.00 H new ATOM 1230 N ASN A 75 1.220 33.028 15.237 1.00 0.00 N ATOM 1231 CA ASN A 75 1.335 31.819 16.042 1.00 0.00 C ATOM 1232 C ASN A 75 0.010 31.072 16.062 1.00 0.00 C ATOM 1233 O ASN A 75 -0.038 29.870 15.813 1.00 0.00 O ATOM 1234 CB ASN A 75 1.733 32.178 17.473 1.00 0.00 C ATOM 1235 CG ASN A 75 3.121 32.807 17.490 1.00 0.00 C ATOM 1236 OD1 ASN A 75 3.864 32.706 16.514 1.00 0.00 O ATOM 1237 ND2 ASN A 75 3.520 33.449 18.553 1.00 0.00 N ATOM 0 H ASN A 75 1.455 33.893 15.724 1.00 0.00 H new ATOM 0 HA ASN A 75 2.101 31.182 15.601 1.00 0.00 H new ATOM 0 HB2 ASN A 75 1.006 32.871 17.898 1.00 0.00 H new ATOM 0 HB3 ASN A 75 1.723 31.284 18.096 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.449 33.869 18.577 1.00 0.00 H new ATOM 0 HD22 ASN A 75 2.903 33.531 19.361 1.00 0.00 H new ATOM 1244 N GLU A 76 -1.066 31.796 16.349 1.00 0.00 N ATOM 1245 CA GLU A 76 -2.385 31.185 16.386 1.00 0.00 C ATOM 1246 C GLU A 76 -2.777 30.701 14.991 1.00 0.00 C ATOM 1247 O GLU A 76 -3.362 29.627 14.834 1.00 0.00 O ATOM 1248 CB GLU A 76 -3.411 32.198 16.886 1.00 0.00 C ATOM 1249 CG GLU A 76 -3.100 32.582 18.336 1.00 0.00 C ATOM 1250 CD GLU A 76 -4.098 33.630 18.813 1.00 0.00 C ATOM 1251 OE1 GLU A 76 -4.733 34.240 17.967 1.00 0.00 O1- ATOM 1252 OE2 GLU A 76 -4.207 33.816 20.013 1.00 0.00 O ATOM 0 H GLU A 76 -1.050 32.794 16.557 1.00 0.00 H new ATOM 0 HA GLU A 76 -2.361 30.333 17.065 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -3.396 33.086 16.254 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -4.414 31.776 16.819 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -3.150 31.700 18.975 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -2.085 32.972 18.410 1.00 0.00 H new ATOM 1259 N GLN A 77 -2.428 31.483 13.974 1.00 0.00 N ATOM 1260 CA GLN A 77 -2.746 31.090 12.607 1.00 0.00 C ATOM 1261 C GLN A 77 -1.912 29.875 12.202 1.00 0.00 C ATOM 1262 O GLN A 77 -2.411 28.957 11.552 1.00 0.00 O ATOM 1263 CB GLN A 77 -2.487 32.248 11.640 1.00 0.00 C ATOM 1264 CG GLN A 77 -3.425 33.417 11.961 1.00 0.00 C ATOM 1265 CD GLN A 77 -4.876 32.966 11.869 1.00 0.00 C ATOM 1266 OE1 GLN A 77 -5.255 32.279 10.920 1.00 0.00 O ATOM 1267 NE2 GLN A 77 -5.718 33.321 12.800 1.00 0.00 N ATOM 0 H GLN A 77 -1.936 32.372 14.066 1.00 0.00 H new ATOM 0 HA GLN A 77 -3.803 30.828 12.560 1.00 0.00 H new ATOM 0 HB2 GLN A 77 -1.449 32.572 11.717 1.00 0.00 H new ATOM 0 HB3 GLN A 77 -2.643 31.917 10.613 1.00 0.00 H new ATOM 0 HG2 GLN A 77 -3.217 33.796 12.962 1.00 0.00 H new ATOM 0 HG3 GLN A 77 -3.247 34.238 11.266 1.00 0.00 H new ATOM 0 HE21 GLN A 77 -5.401 33.890 13.585 1.00 0.00 H new ATOM 0 HE22 GLN A 77 -6.694 33.029 12.743 1.00 0.00 H new ATOM 1276 N TRP A 78 -0.641 29.869 12.597 1.00 0.00 N ATOM 1277 CA TRP A 78 0.245 28.750 12.276 1.00 0.00 C ATOM 1278 C TRP A 78 -0.347 27.452 12.805 1.00 0.00 C ATOM 1279 O TRP A 78 -0.328 26.425 12.127 1.00 0.00 O ATOM 1280 CB TRP A 78 1.617 28.962 12.917 1.00 0.00 C ATOM 1281 CG TRP A 78 2.677 28.329 12.075 1.00 0.00 C ATOM 1282 CD1 TRP A 78 2.879 26.995 11.933 1.00 0.00 C ATOM 1283 CD2 TRP A 78 3.685 28.985 11.255 1.00 0.00 C ATOM 1284 NE1 TRP A 78 3.953 26.797 11.082 1.00 0.00 N ATOM 1285 CE2 TRP A 78 4.479 27.993 10.636 1.00 0.00 C ATOM 1286 CE3 TRP A 78 3.986 30.333 10.994 1.00 0.00 C ATOM 1287 CZ2 TRP A 78 5.535 28.325 9.790 1.00 0.00 C ATOM 1288 CZ3 TRP A 78 5.044 30.670 10.138 1.00 0.00 C ATOM 1289 CH2 TRP A 78 5.817 29.668 9.538 1.00 0.00 C ATOM 0 H TRP A 78 -0.204 30.618 13.134 1.00 0.00 H new ATOM 0 HA TRP A 78 0.352 28.695 11.193 1.00 0.00 H new ATOM 0 HB2 TRP A 78 1.816 30.028 13.026 1.00 0.00 H new ATOM 0 HB3 TRP A 78 1.630 28.531 13.918 1.00 0.00 H new ATOM 0 HD1 TRP A 78 2.298 26.217 12.405 1.00 0.00 H new ATOM 0 HE1 TRP A 78 4.312 25.880 10.817 1.00 0.00 H new ATOM 0 HE3 TRP A 78 3.399 31.113 11.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 6.131 27.549 9.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 5.264 31.709 9.940 1.00 0.00 H new ATOM 0 HH2 TRP A 78 6.631 29.935 8.880 1.00 0.00 H new ATOM 1300 N ASN A 79 -0.868 27.509 14.027 1.00 0.00 N ATOM 1301 CA ASN A 79 -1.463 26.336 14.645 1.00 0.00 C ATOM 1302 C ASN A 79 -2.639 25.839 13.810 1.00 0.00 C ATOM 1303 O ASN A 79 -2.795 24.637 13.599 1.00 0.00 O ATOM 1304 CB ASN A 79 -1.934 26.680 16.061 1.00 0.00 C ATOM 1305 CG ASN A 79 -0.734 27.013 16.945 1.00 0.00 C ATOM 1306 OD1 ASN A 79 -0.730 28.041 17.623 1.00 0.00 O ATOM 1307 ND2 ASN A 79 0.290 26.202 16.984 1.00 0.00 N ATOM 0 H ASN A 79 -0.889 28.350 14.603 1.00 0.00 H new ATOM 0 HA ASN A 79 -0.714 25.546 14.699 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -2.619 27.527 16.029 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -2.485 25.840 16.484 1.00 0.00 H new ATOM 0 HD21 ASN A 79 1.092 26.421 17.576 1.00 0.00 H new ATOM 0 HD22 ASN A 79 0.288 25.350 16.423 1.00 0.00 H new ATOM 1314 N LYS A 80 -3.463 26.770 13.328 1.00 0.00 N ATOM 1315 CA LYS A 80 -4.622 26.402 12.511 1.00 0.00 C ATOM 1316 C LYS A 80 -4.257 26.293 11.025 1.00 0.00 C ATOM 1317 O LYS A 80 -5.110 25.974 10.196 1.00 0.00 O ATOM 1318 CB LYS A 80 -5.742 27.436 12.683 1.00 0.00 C ATOM 1319 CG LYS A 80 -6.531 27.156 13.970 1.00 0.00 C ATOM 1320 CD LYS A 80 -5.827 27.807 15.161 1.00 0.00 C ATOM 1321 CE LYS A 80 -6.508 29.135 15.496 1.00 0.00 C ATOM 1322 NZ LYS A 80 -7.883 28.871 16.013 1.00 0.00 N1+ ATOM 0 H LYS A 80 -3.353 27.772 13.486 1.00 0.00 H new ATOM 0 HA LYS A 80 -4.964 25.425 12.853 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -5.318 28.439 12.719 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -6.411 27.404 11.823 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -7.545 27.545 13.878 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -6.616 26.081 14.129 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -5.860 27.142 16.024 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -4.776 27.975 14.928 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -5.925 29.677 16.241 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -6.556 29.766 14.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -8.145 29.610 16.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -8.558 28.876 15.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -7.905 27.943 16.482 1.00 0.00 H new ATOM 1336 N ASP A 81 -2.998 26.557 10.689 1.00 0.00 N ATOM 1337 CA ASP A 81 -2.562 26.477 9.295 1.00 0.00 C ATOM 1338 C ASP A 81 -3.480 27.304 8.401 1.00 0.00 C ATOM 1339 O ASP A 81 -4.619 26.901 8.223 1.00 0.00 O ATOM 1340 CB ASP A 81 -2.577 25.019 8.827 1.00 0.00 C ATOM 1341 CG ASP A 81 -1.967 24.899 7.433 1.00 0.00 C ATOM 1342 OD1 ASP A 81 -1.496 25.903 6.924 1.00 0.00 O ATOM 1343 OD2 ASP A 81 -1.975 23.803 6.897 1.00 0.00 O1- ATOM 1344 OXT ASP A 81 -3.035 28.329 7.913 1.00 0.00 O ATOM 0 H ASP A 81 -2.269 26.825 11.351 1.00 0.00 H new ATOM 0 HA ASP A 81 -1.549 26.873 9.227 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -2.019 24.400 9.529 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -3.601 24.645 8.816 1.00 0.00 H new