USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 GLN : amide:sc= -0.0233 X(o=-0.023,f=0) USER MOD Single : A 35 THR OG1 : rot -105:sc= 1.25 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -155:sc= 1.13 USER MOD Single : A 48 HIS : no HD1:sc= -1.29 X(o=-1.3,f=-1.5) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.29 K(o=-3.3,f=-5) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot -50:sc=0.000541 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.0549 USER MOD Single : A 74 HIS : no HD1:sc= -0.288 K(o=-0.29,f=-1.2) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= -0.179 K(o=-0.18,f=-1) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.208 5.946 -15.250 1.00 22.11 N ATOM 70 CA GLN A 25 6.351 6.459 -15.997 1.00 34.41 C ATOM 71 C GLN A 25 6.258 7.972 -16.163 1.00 31.14 C ATOM 72 O GLN A 25 7.275 8.665 -16.207 1.00 35.23 O ATOM 73 CB GLN A 25 6.432 5.788 -17.369 1.00 64.50 C ATOM 74 CG GLN A 25 5.159 5.920 -18.188 1.00 52.42 C ATOM 75 CD GLN A 25 4.717 4.605 -18.798 1.00 63.42 C ATOM 76 OE1 GLN A 25 3.562 4.201 -18.662 1.00 21.50 O ATOM 77 NE2 GLN A 25 5.637 3.928 -19.476 1.00 70.11 N ATOM 0 HA GLN A 25 7.255 6.229 -15.433 1.00 34.41 H new ATOM 0 HB2 GLN A 25 7.260 6.223 -17.928 1.00 64.50 H new ATOM 0 HB3 GLN A 25 6.659 4.730 -17.234 1.00 64.50 H new ATOM 0 HG2 GLN A 25 4.362 6.307 -17.553 1.00 52.42 H new ATOM 0 HG3 GLN A 25 5.317 6.649 -18.982 1.00 52.42 H new ATOM 0 HE21 GLN A 25 6.583 4.300 -19.564 1.00 70.11 H new ATOM 0 HE22 GLN A 25 5.398 3.036 -19.909 1.00 70.11 H new ATOM 86 N ASP A 26 5.033 8.478 -16.254 1.00 60.12 N ATOM 87 CA ASP A 26 4.807 9.910 -16.414 1.00 63.35 C ATOM 88 C ASP A 26 4.650 10.590 -15.058 1.00 54.12 C ATOM 89 O ASP A 26 3.736 11.392 -14.856 1.00 64.23 O ATOM 90 CB ASP A 26 3.565 10.159 -17.272 1.00 3.04 C ATOM 91 CG ASP A 26 3.378 9.101 -18.342 1.00 4.44 C ATOM 92 OD1 ASP A 26 4.011 9.222 -19.412 1.00 20.51 O ATOM 93 OD2 ASP A 26 2.600 8.153 -18.108 1.00 43.25 O ATOM 0 H ASP A 26 4.181 7.918 -16.220 1.00 60.12 H new ATOM 0 HA ASP A 26 5.676 10.337 -16.915 1.00 63.35 H new ATOM 0 HB2 ASP A 26 2.683 10.183 -16.631 1.00 3.04 H new ATOM 0 HB3 ASP A 26 3.643 11.139 -17.744 1.00 3.04 H new ATOM 98 N LEU A 27 5.544 10.265 -14.131 1.00 71.34 N ATOM 99 CA LEU A 27 5.504 10.844 -12.793 1.00 31.40 C ATOM 100 C LEU A 27 6.545 11.949 -12.646 1.00 53.05 C ATOM 101 O LEU A 27 7.746 11.703 -12.756 1.00 71.20 O ATOM 102 CB LEU A 27 5.742 9.760 -11.740 1.00 4.01 C ATOM 103 CG LEU A 27 6.024 10.254 -10.320 1.00 74.04 C ATOM 104 CD1 LEU A 27 4.887 9.868 -9.386 1.00 42.42 C ATOM 105 CD2 LEU A 27 7.346 9.696 -9.814 1.00 14.13 C ATOM 0 H LEU A 27 6.306 9.603 -14.281 1.00 71.34 H new ATOM 0 HA LEU A 27 4.516 11.279 -12.641 1.00 31.40 H new ATOM 0 HB2 LEU A 27 4.866 9.112 -11.710 1.00 4.01 H new ATOM 0 HB3 LEU A 27 6.582 9.146 -12.063 1.00 4.01 H new ATOM 0 HG LEU A 27 6.097 11.341 -10.341 1.00 74.04 H new ATOM 0 HD11 LEU A 27 5.104 10.227 -8.380 1.00 42.42 H new ATOM 0 HD12 LEU A 27 3.958 10.316 -9.739 1.00 42.42 H new ATOM 0 HD13 LEU A 27 4.783 8.783 -9.369 1.00 42.42 H new ATOM 0 HD21 LEU A 27 7.530 10.058 -8.802 1.00 14.13 H new ATOM 0 HD22 LEU A 27 7.303 8.607 -9.807 1.00 14.13 H new ATOM 0 HD23 LEU A 27 8.154 10.023 -10.469 1.00 14.13 H new ATOM 117 N ASP A 28 6.076 13.166 -12.396 1.00 53.43 N ATOM 118 CA ASP A 28 6.966 14.310 -12.231 1.00 71.31 C ATOM 119 C ASP A 28 8.118 13.970 -11.291 1.00 30.13 C ATOM 120 O ASP A 28 7.913 13.378 -10.231 1.00 13.04 O ATOM 121 CB ASP A 28 6.190 15.513 -11.694 1.00 5.45 C ATOM 122 CG ASP A 28 6.694 16.826 -12.260 1.00 53.44 C ATOM 123 OD1 ASP A 28 7.864 17.177 -11.998 1.00 75.21 O ATOM 124 OD2 ASP A 28 5.918 17.503 -12.967 1.00 40.11 O ATOM 0 H ASP A 28 5.084 13.386 -12.303 1.00 53.43 H new ATOM 0 HA ASP A 28 7.380 14.562 -13.207 1.00 71.31 H new ATOM 0 HB2 ASP A 28 5.134 15.398 -11.936 1.00 5.45 H new ATOM 0 HB3 ASP A 28 6.267 15.536 -10.607 1.00 5.45 H new ATOM 129 N ILE A 29 9.329 14.347 -11.687 1.00 10.15 N ATOM 130 CA ILE A 29 10.513 14.082 -10.879 1.00 1.21 C ATOM 131 C ILE A 29 10.390 14.717 -9.498 1.00 41.41 C ATOM 132 O ILE A 29 11.074 14.317 -8.556 1.00 75.13 O ATOM 133 CB ILE A 29 11.789 14.608 -11.562 1.00 4.12 C ATOM 134 CG1 ILE A 29 13.032 14.112 -10.820 1.00 63.42 C ATOM 135 CG2 ILE A 29 11.772 16.128 -11.618 1.00 52.35 C ATOM 136 CD1 ILE A 29 13.155 12.604 -10.788 1.00 40.33 C ATOM 0 H ILE A 29 9.516 14.837 -12.562 1.00 10.15 H new ATOM 0 HA ILE A 29 10.587 13.000 -10.773 1.00 1.21 H new ATOM 0 HB ILE A 29 11.820 14.226 -12.582 1.00 4.12 H new ATOM 0 HG12 ILE A 29 13.920 14.531 -11.294 1.00 63.42 H new ATOM 0 HG13 ILE A 29 13.009 14.488 -9.797 1.00 63.42 H new ATOM 0 HG21 ILE A 29 12.681 16.484 -12.103 1.00 52.35 H new ATOM 0 HG22 ILE A 29 10.903 16.462 -12.185 1.00 52.35 H new ATOM 0 HG23 ILE A 29 11.720 16.529 -10.606 1.00 52.35 H new ATOM 0 HD11 ILE A 29 14.059 12.324 -10.246 1.00 40.33 H new ATOM 0 HD12 ILE A 29 12.285 12.179 -10.287 1.00 40.33 H new ATOM 0 HD13 ILE A 29 13.210 12.222 -11.807 1.00 40.33 H new ATOM 148 N ALA A 30 9.513 15.709 -9.385 1.00 52.31 N ATOM 149 CA ALA A 30 9.297 16.398 -8.119 1.00 31.45 C ATOM 150 C ALA A 30 8.481 15.538 -7.159 1.00 12.32 C ATOM 151 O ALA A 30 8.693 15.571 -5.947 1.00 24.34 O ATOM 152 CB ALA A 30 8.605 17.732 -8.354 1.00 74.22 C ATOM 0 H ALA A 30 8.940 16.054 -10.156 1.00 52.31 H new ATOM 0 HA ALA A 30 10.270 16.582 -7.664 1.00 31.45 H new ATOM 0 HB1 ALA A 30 8.450 18.235 -7.399 1.00 74.22 H new ATOM 0 HB2 ALA A 30 9.226 18.356 -8.996 1.00 74.22 H new ATOM 0 HB3 ALA A 30 7.642 17.562 -8.835 1.00 74.22 H new ATOM 158 N VAL A 31 7.545 14.770 -7.709 1.00 4.43 N ATOM 159 CA VAL A 31 6.697 13.902 -6.901 1.00 63.22 C ATOM 160 C VAL A 31 7.467 12.679 -6.416 1.00 62.41 C ATOM 161 O VAL A 31 7.120 12.077 -5.400 1.00 74.21 O ATOM 162 CB VAL A 31 5.459 13.436 -7.690 1.00 31.04 C ATOM 163 CG1 VAL A 31 4.664 12.420 -6.884 1.00 70.30 C ATOM 164 CG2 VAL A 31 4.590 14.626 -8.068 1.00 20.11 C ATOM 0 H VAL A 31 7.355 14.732 -8.710 1.00 4.43 H new ATOM 0 HA VAL A 31 6.372 14.487 -6.041 1.00 63.22 H new ATOM 0 HB VAL A 31 5.795 12.954 -8.608 1.00 31.04 H new ATOM 0 HG11 VAL A 31 3.793 12.102 -7.457 1.00 70.30 H new ATOM 0 HG12 VAL A 31 5.292 11.555 -6.668 1.00 70.30 H new ATOM 0 HG13 VAL A 31 4.337 12.874 -5.948 1.00 70.30 H new ATOM 0 HG21 VAL A 31 3.720 14.279 -8.625 1.00 20.11 H new ATOM 0 HG22 VAL A 31 4.261 15.138 -7.164 1.00 20.11 H new ATOM 0 HG23 VAL A 31 5.165 15.315 -8.687 1.00 20.11 H new ATOM 174 N TRP A 32 8.514 12.317 -7.149 1.00 21.12 N ATOM 175 CA TRP A 32 9.334 11.165 -6.793 1.00 24.43 C ATOM 176 C TRP A 32 10.252 11.491 -5.619 1.00 54.23 C ATOM 177 O TRP A 32 10.261 10.785 -4.610 1.00 74.12 O ATOM 178 CB TRP A 32 10.165 10.713 -7.995 1.00 20.00 C ATOM 179 CG TRP A 32 10.827 9.384 -7.794 1.00 22.53 C ATOM 180 CD1 TRP A 32 10.212 8.194 -7.528 1.00 21.54 C ATOM 181 CD2 TRP A 32 12.232 9.110 -7.841 1.00 33.14 C ATOM 182 NE1 TRP A 32 11.150 7.197 -7.406 1.00 71.51 N ATOM 183 CE2 TRP A 32 12.396 7.733 -7.595 1.00 22.43 C ATOM 184 CE3 TRP A 32 13.366 9.893 -8.068 1.00 41.54 C ATOM 185 CZ2 TRP A 32 13.649 7.126 -7.569 1.00 61.25 C ATOM 186 CZ3 TRP A 32 14.609 9.290 -8.043 1.00 32.33 C ATOM 187 CH2 TRP A 32 14.742 7.917 -7.796 1.00 25.14 C ATOM 0 H TRP A 32 8.815 12.804 -7.993 1.00 21.12 H new ATOM 0 HA TRP A 32 8.668 10.355 -6.495 1.00 24.43 H new ATOM 0 HB2 TRP A 32 9.522 10.661 -8.873 1.00 20.00 H new ATOM 0 HB3 TRP A 32 10.928 11.463 -8.203 1.00 20.00 H new ATOM 0 HD1 TRP A 32 9.145 8.057 -7.428 1.00 21.54 H new ATOM 0 HE1 TRP A 32 10.950 6.217 -7.207 1.00 71.51 H new ATOM 0 HE3 TRP A 32 13.273 10.952 -8.260 1.00 41.54 H new ATOM 0 HZ2 TRP A 32 13.754 6.069 -7.377 1.00 61.25 H new ATOM 0 HZ3 TRP A 32 15.492 9.887 -8.217 1.00 32.33 H new ATOM 0 HH2 TRP A 32 15.727 7.474 -7.785 1.00 25.14 H new ATOM 198 N LEU A 33 11.022 12.565 -5.757 1.00 71.41 N ATOM 199 CA LEU A 33 11.943 12.985 -4.707 1.00 43.02 C ATOM 200 C LEU A 33 11.183 13.501 -3.490 1.00 11.50 C ATOM 201 O LEU A 33 11.697 13.486 -2.372 1.00 32.50 O ATOM 202 CB LEU A 33 12.885 14.070 -5.232 1.00 63.13 C ATOM 203 CG LEU A 33 14.075 13.583 -6.060 1.00 23.54 C ATOM 204 CD1 LEU A 33 14.374 14.555 -7.190 1.00 1.55 C ATOM 205 CD2 LEU A 33 15.300 13.397 -5.175 1.00 13.40 C ATOM 0 H LEU A 33 11.027 13.160 -6.585 1.00 71.41 H new ATOM 0 HA LEU A 33 12.530 12.118 -4.405 1.00 43.02 H new ATOM 0 HB2 LEU A 33 12.305 14.764 -5.840 1.00 63.13 H new ATOM 0 HB3 LEU A 33 13.267 14.634 -4.381 1.00 63.13 H new ATOM 0 HG LEU A 33 13.818 12.619 -6.498 1.00 23.54 H new ATOM 0 HD11 LEU A 33 15.224 14.191 -7.768 1.00 1.55 H new ATOM 0 HD12 LEU A 33 13.502 14.637 -7.839 1.00 1.55 H new ATOM 0 HD13 LEU A 33 14.611 15.534 -6.774 1.00 1.55 H new ATOM 0 HD21 LEU A 33 16.137 13.050 -5.781 1.00 13.40 H new ATOM 0 HD22 LEU A 33 15.559 14.347 -4.708 1.00 13.40 H new ATOM 0 HD23 LEU A 33 15.082 12.660 -4.402 1.00 13.40 H new ATOM 217 N ALA A 34 9.955 13.957 -3.715 1.00 51.04 N ATOM 218 CA ALA A 34 9.122 14.474 -2.637 1.00 11.03 C ATOM 219 C ALA A 34 8.829 13.392 -1.603 1.00 15.11 C ATOM 220 O ALA A 34 8.428 13.687 -0.476 1.00 72.23 O ATOM 221 CB ALA A 34 7.824 15.038 -3.196 1.00 42.10 C ATOM 0 H ALA A 34 9.515 13.979 -4.635 1.00 51.04 H new ATOM 0 HA ALA A 34 9.669 15.276 -2.141 1.00 11.03 H new ATOM 0 HB1 ALA A 34 7.212 15.421 -2.379 1.00 42.10 H new ATOM 0 HB2 ALA A 34 8.048 15.847 -3.891 1.00 42.10 H new ATOM 0 HB3 ALA A 34 7.281 14.251 -3.719 1.00 42.10 H new ATOM 227 N THR A 35 9.030 12.137 -1.993 1.00 12.12 N ATOM 228 CA THR A 35 8.785 11.011 -1.101 1.00 1.03 C ATOM 229 C THR A 35 9.800 10.980 0.036 1.00 32.25 C ATOM 230 O THR A 35 9.532 10.433 1.107 1.00 53.25 O ATOM 231 CB THR A 35 8.840 9.671 -1.859 1.00 14.30 C ATOM 232 OG1 THR A 35 10.157 9.455 -2.377 1.00 72.21 O ATOM 233 CG2 THR A 35 7.832 9.653 -2.998 1.00 53.13 C ATOM 0 H THR A 35 9.362 11.875 -2.921 1.00 12.12 H new ATOM 0 HA THR A 35 7.785 11.146 -0.689 1.00 1.03 H new ATOM 0 HB THR A 35 8.590 8.873 -1.160 1.00 14.30 H new ATOM 0 HG1 THR A 35 10.159 9.617 -3.344 1.00 72.21 H new ATOM 0 HG21 THR A 35 7.889 8.697 -3.519 1.00 53.13 H new ATOM 0 HG22 THR A 35 6.828 9.789 -2.597 1.00 53.13 H new ATOM 0 HG23 THR A 35 8.056 10.460 -3.695 1.00 53.13 H new ATOM 241 N VAL A 36 10.967 11.570 -0.201 1.00 53.44 N ATOM 242 CA VAL A 36 12.022 11.612 0.804 1.00 34.22 C ATOM 243 C VAL A 36 12.305 13.044 1.245 1.00 61.53 C ATOM 244 O VAL A 36 13.336 13.324 1.857 1.00 20.54 O ATOM 245 CB VAL A 36 13.324 10.981 0.277 1.00 23.04 C ATOM 246 CG1 VAL A 36 13.142 9.487 0.054 1.00 42.52 C ATOM 247 CG2 VAL A 36 13.769 11.670 -1.004 1.00 22.12 C ATOM 0 H VAL A 36 11.206 12.026 -1.082 1.00 53.44 H new ATOM 0 HA VAL A 36 11.668 11.036 1.659 1.00 34.22 H new ATOM 0 HB VAL A 36 14.104 11.119 1.026 1.00 23.04 H new ATOM 0 HG11 VAL A 36 14.073 9.059 -0.318 1.00 42.52 H new ATOM 0 HG12 VAL A 36 12.874 9.009 0.996 1.00 42.52 H new ATOM 0 HG13 VAL A 36 12.349 9.322 -0.676 1.00 42.52 H new ATOM 0 HG21 VAL A 36 14.691 11.211 -1.363 1.00 22.12 H new ATOM 0 HG22 VAL A 36 12.993 11.565 -1.762 1.00 22.12 H new ATOM 0 HG23 VAL A 36 13.943 12.728 -0.807 1.00 22.12 H new ATOM 257 N HIS A 37 11.383 13.948 0.929 1.00 21.40 N ATOM 258 CA HIS A 37 11.533 15.352 1.293 1.00 21.14 C ATOM 259 C HIS A 37 12.739 15.969 0.592 1.00 2.40 C ATOM 260 O HIS A 37 13.500 16.727 1.195 1.00 44.31 O ATOM 261 CB HIS A 37 11.681 15.495 2.808 1.00 24.55 C ATOM 262 CG HIS A 37 11.144 16.786 3.344 1.00 21.10 C ATOM 263 ND1 HIS A 37 9.945 16.880 4.019 1.00 3.00 N ATOM 264 CD2 HIS A 37 11.650 18.041 3.302 1.00 22.44 C ATOM 265 CE1 HIS A 37 9.737 18.137 4.368 1.00 74.11 C ATOM 266 NE2 HIS A 37 10.757 18.862 3.945 1.00 32.43 N ATOM 0 H HIS A 37 10.525 13.733 0.422 1.00 21.40 H new ATOM 0 HA HIS A 37 10.637 15.883 0.971 1.00 21.14 H new ATOM 0 HB2 HIS A 37 11.166 14.667 3.295 1.00 24.55 H new ATOM 0 HB3 HIS A 37 12.736 15.413 3.071 1.00 24.55 H new ATOM 0 HD2 HIS A 37 12.583 18.341 2.847 1.00 22.44 H new ATOM 0 HE1 HIS A 37 8.879 18.509 4.908 1.00 74.11 H new ATOM 0 HE2 HIS A 37 10.864 19.868 4.075 1.00 32.43 H new ATOM 274 N LEU A 38 12.908 15.640 -0.684 1.00 30.02 N ATOM 275 CA LEU A 38 14.022 16.162 -1.468 1.00 23.43 C ATOM 276 C LEU A 38 13.565 16.555 -2.869 1.00 3.13 C ATOM 277 O LEU A 38 14.363 16.586 -3.805 1.00 54.45 O ATOM 278 CB LEU A 38 15.140 15.121 -1.557 1.00 10.01 C ATOM 279 CG LEU A 38 15.729 14.653 -0.226 1.00 2.13 C ATOM 280 CD1 LEU A 38 16.537 13.379 -0.418 1.00 42.21 C ATOM 281 CD2 LEU A 38 16.591 15.746 0.389 1.00 22.15 C ATOM 0 H LEU A 38 12.288 15.014 -1.198 1.00 30.02 H new ATOM 0 HA LEU A 38 14.402 17.052 -0.967 1.00 23.43 H new ATOM 0 HB2 LEU A 38 14.756 14.250 -2.088 1.00 10.01 H new ATOM 0 HB3 LEU A 38 15.946 15.534 -2.163 1.00 10.01 H new ATOM 0 HG LEU A 38 14.908 14.438 0.457 1.00 2.13 H new ATOM 0 HD11 LEU A 38 16.948 13.061 0.540 1.00 42.21 H new ATOM 0 HD12 LEU A 38 15.892 12.595 -0.814 1.00 42.21 H new ATOM 0 HD13 LEU A 38 17.351 13.567 -1.118 1.00 42.21 H new ATOM 0 HD21 LEU A 38 17.002 15.396 1.336 1.00 22.15 H new ATOM 0 HD22 LEU A 38 17.406 15.993 -0.291 1.00 22.15 H new ATOM 0 HD23 LEU A 38 15.983 16.634 0.564 1.00 22.15 H new ATOM 293 N GLU A 39 12.278 16.857 -3.003 1.00 35.51 N ATOM 294 CA GLU A 39 11.716 17.250 -4.290 1.00 33.42 C ATOM 295 C GLU A 39 12.460 18.452 -4.864 1.00 33.12 C ATOM 296 O GLU A 39 12.471 18.666 -6.076 1.00 10.34 O ATOM 297 CB GLU A 39 10.229 17.579 -4.143 1.00 33.20 C ATOM 298 CG GLU A 39 9.965 18.929 -3.497 1.00 71.42 C ATOM 299 CD GLU A 39 8.610 18.997 -2.820 1.00 73.33 C ATOM 300 OE1 GLU A 39 8.486 18.488 -1.687 1.00 12.02 O ATOM 301 OE2 GLU A 39 7.673 19.559 -3.425 1.00 51.40 O ATOM 0 H GLU A 39 11.605 16.837 -2.237 1.00 35.51 H new ATOM 0 HA GLU A 39 11.829 16.412 -4.978 1.00 33.42 H new ATOM 0 HB2 GLU A 39 9.762 17.559 -5.128 1.00 33.20 H new ATOM 0 HB3 GLU A 39 9.751 16.801 -3.548 1.00 33.20 H new ATOM 0 HG2 GLU A 39 10.744 19.135 -2.763 1.00 71.42 H new ATOM 0 HG3 GLU A 39 10.027 19.709 -4.256 1.00 71.42 H new ATOM 308 N GLN A 40 13.079 19.232 -3.984 1.00 40.30 N ATOM 309 CA GLN A 40 13.824 20.414 -4.403 1.00 62.40 C ATOM 310 C GLN A 40 14.923 20.041 -5.393 1.00 10.30 C ATOM 311 O GLN A 40 15.346 20.865 -6.204 1.00 64.24 O ATOM 312 CB GLN A 40 14.432 21.116 -3.188 1.00 45.31 C ATOM 313 CG GLN A 40 15.379 20.237 -2.387 1.00 61.34 C ATOM 314 CD GLN A 40 15.728 20.832 -1.038 1.00 1.42 C ATOM 315 OE1 GLN A 40 16.802 21.409 -0.859 1.00 74.25 O ATOM 316 NE2 GLN A 40 14.821 20.696 -0.078 1.00 13.52 N ATOM 0 H GLN A 40 13.080 19.067 -2.977 1.00 40.30 H new ATOM 0 HA GLN A 40 13.131 21.094 -4.897 1.00 62.40 H new ATOM 0 HB2 GLN A 40 14.969 22.003 -3.523 1.00 45.31 H new ATOM 0 HB3 GLN A 40 13.628 21.457 -2.536 1.00 45.31 H new ATOM 0 HG2 GLN A 40 14.923 19.258 -2.241 1.00 61.34 H new ATOM 0 HG3 GLN A 40 16.294 20.081 -2.958 1.00 61.34 H new ATOM 0 HE21 GLN A 40 13.944 20.211 -0.270 1.00 13.52 H new ATOM 0 HE22 GLN A 40 15.001 21.077 0.851 1.00 13.52 H new ATOM 325 N TYR A 41 15.381 18.796 -5.320 1.00 53.52 N ATOM 326 CA TYR A 41 16.433 18.316 -6.208 1.00 74.22 C ATOM 327 C TYR A 41 15.894 18.085 -7.617 1.00 15.43 C ATOM 328 O TYR A 41 16.654 17.836 -8.551 1.00 41.04 O ATOM 329 CB TYR A 41 17.037 17.021 -5.663 1.00 71.41 C ATOM 330 CG TYR A 41 18.400 17.206 -5.035 1.00 72.31 C ATOM 331 CD1 TYR A 41 19.418 17.861 -5.717 1.00 33.21 C ATOM 332 CD2 TYR A 41 18.669 16.726 -3.759 1.00 62.11 C ATOM 333 CE1 TYR A 41 20.665 18.031 -5.147 1.00 55.32 C ATOM 334 CE2 TYR A 41 19.913 16.893 -3.181 1.00 13.11 C ATOM 335 CZ TYR A 41 20.907 17.546 -3.879 1.00 61.01 C ATOM 336 OH TYR A 41 22.147 17.715 -3.307 1.00 44.05 O ATOM 0 H TYR A 41 15.040 18.101 -4.655 1.00 53.52 H new ATOM 0 HA TYR A 41 17.209 19.080 -6.256 1.00 74.22 H new ATOM 0 HB2 TYR A 41 16.359 16.598 -4.922 1.00 71.41 H new ATOM 0 HB3 TYR A 41 17.115 16.297 -6.474 1.00 71.41 H new ATOM 0 HD1 TYR A 41 19.231 18.244 -6.710 1.00 33.21 H new ATOM 0 HD2 TYR A 41 17.893 16.214 -3.210 1.00 62.11 H new ATOM 0 HE1 TYR A 41 21.446 18.541 -5.692 1.00 55.32 H new ATOM 0 HE2 TYR A 41 20.106 16.514 -2.188 1.00 13.11 H new ATOM 0 HH TYR A 41 22.151 17.317 -2.412 1.00 44.05 H new ATOM 346 N ALA A 42 14.575 18.171 -7.760 1.00 1.51 N ATOM 347 CA ALA A 42 13.933 17.975 -9.054 1.00 12.44 C ATOM 348 C ALA A 42 14.453 18.974 -10.082 1.00 1.12 C ATOM 349 O ALA A 42 14.423 18.714 -11.285 1.00 20.43 O ATOM 350 CB ALA A 42 12.422 18.095 -8.916 1.00 62.13 C ATOM 0 H ALA A 42 13.931 18.375 -6.996 1.00 1.51 H new ATOM 0 HA ALA A 42 14.177 16.972 -9.405 1.00 12.44 H new ATOM 0 HB1 ALA A 42 11.955 17.947 -9.890 1.00 62.13 H new ATOM 0 HB2 ALA A 42 12.059 17.339 -8.220 1.00 62.13 H new ATOM 0 HB3 ALA A 42 12.169 19.086 -8.539 1.00 62.13 H new ATOM 356 N ASP A 43 14.929 20.117 -9.601 1.00 11.30 N ATOM 357 CA ASP A 43 15.456 21.155 -10.479 1.00 4.51 C ATOM 358 C ASP A 43 16.629 20.628 -11.300 1.00 51.52 C ATOM 359 O ASP A 43 16.533 20.486 -12.520 1.00 3.33 O ATOM 360 CB ASP A 43 15.896 22.370 -9.660 1.00 41.44 C ATOM 361 CG ASP A 43 15.287 23.662 -10.169 1.00 11.21 C ATOM 362 OD1 ASP A 43 15.770 24.182 -11.197 1.00 10.22 O ATOM 363 OD2 ASP A 43 14.327 24.153 -9.540 1.00 34.23 O ATOM 0 H ASP A 43 14.961 20.348 -8.608 1.00 11.30 H new ATOM 0 HA ASP A 43 14.663 21.455 -11.163 1.00 4.51 H new ATOM 0 HB2 ASP A 43 15.613 22.224 -8.618 1.00 41.44 H new ATOM 0 HB3 ASP A 43 16.983 22.449 -9.687 1.00 41.44 H new ATOM 368 N THR A 44 17.737 20.341 -10.624 1.00 31.21 N ATOM 369 CA THR A 44 18.929 19.832 -11.291 1.00 32.15 C ATOM 370 C THR A 44 18.610 18.588 -12.113 1.00 4.43 C ATOM 371 O THR A 44 19.225 18.344 -13.151 1.00 41.32 O ATOM 372 CB THR A 44 20.038 19.493 -10.277 1.00 10.12 C ATOM 373 OG1 THR A 44 21.193 18.997 -10.962 1.00 42.23 O ATOM 374 CG2 THR A 44 19.555 18.458 -9.272 1.00 0.20 C ATOM 0 H THR A 44 17.834 20.452 -9.615 1.00 31.21 H new ATOM 0 HA THR A 44 19.282 20.622 -11.954 1.00 32.15 H new ATOM 0 HB THR A 44 20.299 20.404 -9.739 1.00 10.12 H new ATOM 0 HG1 THR A 44 21.718 18.436 -10.354 1.00 42.23 H new ATOM 0 HG21 THR A 44 20.355 18.235 -8.566 1.00 0.20 H new ATOM 0 HG22 THR A 44 18.694 18.850 -8.731 1.00 0.20 H new ATOM 0 HG23 THR A 44 19.270 17.546 -9.797 1.00 0.20 H new ATOM 382 N PHE A 45 17.646 17.805 -11.642 1.00 74.23 N ATOM 383 CA PHE A 45 17.246 16.585 -12.335 1.00 14.34 C ATOM 384 C PHE A 45 16.643 16.907 -13.699 1.00 14.12 C ATOM 385 O PHE A 45 17.070 16.370 -14.721 1.00 31.54 O ATOM 386 CB PHE A 45 16.238 15.802 -11.491 1.00 33.11 C ATOM 387 CG PHE A 45 16.758 14.477 -11.012 1.00 5.02 C ATOM 388 CD1 PHE A 45 17.805 14.416 -10.106 1.00 20.22 C ATOM 389 CD2 PHE A 45 16.201 13.293 -11.467 1.00 2.00 C ATOM 390 CE1 PHE A 45 18.287 13.198 -9.664 1.00 75.01 C ATOM 391 CE2 PHE A 45 16.678 12.072 -11.028 1.00 42.14 C ATOM 392 CZ PHE A 45 17.722 12.025 -10.125 1.00 33.31 C ATOM 0 H PHE A 45 17.127 17.993 -10.784 1.00 74.23 H new ATOM 0 HA PHE A 45 18.136 15.974 -12.486 1.00 14.34 H new ATOM 0 HB2 PHE A 45 15.953 16.405 -10.629 1.00 33.11 H new ATOM 0 HB3 PHE A 45 15.334 15.638 -12.078 1.00 33.11 H new ATOM 0 HD1 PHE A 45 18.249 15.330 -9.741 1.00 20.22 H new ATOM 0 HD2 PHE A 45 15.384 13.324 -12.173 1.00 2.00 H new ATOM 0 HE1 PHE A 45 19.104 13.164 -8.959 1.00 75.01 H new ATOM 0 HE2 PHE A 45 16.235 11.156 -11.391 1.00 42.14 H new ATOM 0 HZ PHE A 45 18.096 11.072 -9.780 1.00 33.31 H new ATOM 402 N ARG A 46 15.647 17.787 -13.706 1.00 51.32 N ATOM 403 CA ARG A 46 14.983 18.180 -14.944 1.00 24.04 C ATOM 404 C ARG A 46 15.987 18.752 -15.940 1.00 52.55 C ATOM 405 O ARG A 46 15.966 18.410 -17.123 1.00 24.02 O ATOM 406 CB ARG A 46 13.890 19.210 -14.656 1.00 55.10 C ATOM 407 CG ARG A 46 12.807 18.703 -13.717 1.00 71.15 C ATOM 408 CD ARG A 46 12.251 19.823 -12.852 1.00 33.31 C ATOM 409 NE ARG A 46 10.914 20.231 -13.277 1.00 25.10 N ATOM 410 CZ ARG A 46 10.291 21.307 -12.810 1.00 22.25 C ATOM 411 NH1 ARG A 46 10.881 22.079 -11.907 1.00 33.41 N ATOM 412 NH2 ARG A 46 9.076 21.613 -13.245 1.00 71.34 N ATOM 0 H ARG A 46 15.282 18.241 -12.869 1.00 51.32 H new ATOM 0 HA ARG A 46 14.528 17.291 -15.382 1.00 24.04 H new ATOM 0 HB2 ARG A 46 14.346 20.100 -14.223 1.00 55.10 H new ATOM 0 HB3 ARG A 46 13.431 19.513 -15.597 1.00 55.10 H new ATOM 0 HG2 ARG A 46 12.000 18.256 -14.298 1.00 71.15 H new ATOM 0 HG3 ARG A 46 13.214 17.918 -13.080 1.00 71.15 H new ATOM 0 HD2 ARG A 46 12.217 19.496 -11.813 1.00 33.31 H new ATOM 0 HD3 ARG A 46 12.922 20.681 -12.894 1.00 33.31 H new ATOM 0 HE ARG A 46 10.433 19.658 -13.970 1.00 25.10 H new ATOM 0 HH11 ARG A 46 11.815 21.847 -11.570 1.00 33.41 H new ATOM 0 HH12 ARG A 46 10.400 22.905 -11.550 1.00 33.41 H new ATOM 0 HH21 ARG A 46 8.619 21.022 -13.939 1.00 71.34 H new ATOM 0 HH22 ARG A 46 8.599 22.440 -12.885 1.00 71.34 H new ATOM 426 N ARG A 47 16.863 19.626 -15.455 1.00 13.10 N ATOM 427 CA ARG A 47 17.872 20.247 -16.303 1.00 45.44 C ATOM 428 C ARG A 47 18.849 19.204 -16.839 1.00 50.52 C ATOM 429 O ARG A 47 19.595 19.464 -17.784 1.00 11.41 O ATOM 430 CB ARG A 47 18.634 21.321 -15.524 1.00 14.41 C ATOM 431 CG ARG A 47 19.224 22.410 -16.405 1.00 61.01 C ATOM 432 CD ARG A 47 18.263 23.577 -16.568 1.00 51.03 C ATOM 433 NE ARG A 47 18.846 24.661 -17.355 1.00 22.35 N ATOM 434 CZ ARG A 47 18.925 24.647 -18.680 1.00 70.35 C ATOM 435 NH1 ARG A 47 18.460 23.611 -19.365 1.00 35.34 N ATOM 436 NH2 ARG A 47 19.470 25.671 -19.325 1.00 33.31 N ATOM 0 H ARG A 47 16.894 19.920 -14.479 1.00 13.10 H new ATOM 0 HA ARG A 47 17.363 20.712 -17.147 1.00 45.44 H new ATOM 0 HB2 ARG A 47 17.961 21.778 -14.798 1.00 14.41 H new ATOM 0 HB3 ARG A 47 19.437 20.847 -14.960 1.00 14.41 H new ATOM 0 HG2 ARG A 47 20.158 22.765 -15.970 1.00 61.01 H new ATOM 0 HG3 ARG A 47 19.465 21.996 -17.384 1.00 61.01 H new ATOM 0 HD2 ARG A 47 17.349 23.230 -17.051 1.00 51.03 H new ATOM 0 HD3 ARG A 47 17.981 23.954 -15.585 1.00 51.03 H new ATOM 0 HE ARG A 47 19.213 25.473 -16.859 1.00 22.35 H new ATOM 0 HH11 ARG A 47 18.040 22.822 -18.874 1.00 35.34 H new ATOM 0 HH12 ARG A 47 18.522 23.603 -20.383 1.00 35.34 H new ATOM 0 HH21 ARG A 47 19.829 26.470 -18.803 1.00 33.31 H new ATOM 0 HH22 ARG A 47 19.530 25.659 -20.343 1.00 33.31 H new ATOM 450 N HIS A 48 18.839 18.023 -16.229 1.00 41.51 N ATOM 451 CA HIS A 48 19.724 16.941 -16.645 1.00 31.13 C ATOM 452 C HIS A 48 19.095 16.128 -17.772 1.00 32.51 C ATOM 453 O HIS A 48 19.731 15.243 -18.343 1.00 24.15 O ATOM 454 CB HIS A 48 20.042 16.030 -15.459 1.00 33.23 C ATOM 455 CG HIS A 48 21.503 15.740 -15.301 1.00 14.25 C ATOM 456 ND1 HIS A 48 22.019 14.462 -15.284 1.00 70.35 N ATOM 457 CD2 HIS A 48 22.559 16.573 -15.153 1.00 3.04 C ATOM 458 CE1 HIS A 48 23.330 14.521 -15.132 1.00 31.42 C ATOM 459 NE2 HIS A 48 23.683 15.791 -15.050 1.00 22.43 N ATOM 0 H HIS A 48 18.228 17.791 -15.446 1.00 41.51 H new ATOM 0 HA HIS A 48 20.650 17.383 -17.013 1.00 31.13 H new ATOM 0 HB2 HIS A 48 19.671 16.494 -14.545 1.00 33.23 H new ATOM 0 HB3 HIS A 48 19.504 15.090 -15.579 1.00 33.23 H new ATOM 0 HD2 HIS A 48 22.524 17.652 -15.122 1.00 3.04 H new ATOM 0 HE1 HIS A 48 23.999 13.675 -15.083 1.00 31.42 H new ATOM 0 HE2 HIS A 48 24.636 16.135 -14.930 1.00 22.43 H new ATOM 467 N GLY A 49 17.840 16.433 -18.087 1.00 14.31 N ATOM 468 CA GLY A 49 17.145 15.721 -19.144 1.00 24.05 C ATOM 469 C GLY A 49 16.215 14.651 -18.607 1.00 40.13 C ATOM 470 O GLY A 49 15.783 13.766 -19.347 1.00 24.53 O ATOM 0 H GLY A 49 17.292 17.161 -17.629 1.00 14.31 H new ATOM 0 HA2 GLY A 49 16.572 16.431 -19.740 1.00 24.05 H new ATOM 0 HA3 GLY A 49 17.876 15.262 -19.810 1.00 24.05 H new ATOM 474 N LEU A 50 15.906 14.730 -17.318 1.00 11.52 N ATOM 475 CA LEU A 50 15.021 13.760 -16.682 1.00 5.11 C ATOM 476 C LEU A 50 14.074 14.446 -15.703 1.00 4.22 C ATOM 477 O LEU A 50 14.415 14.659 -14.540 1.00 25.23 O ATOM 478 CB LEU A 50 15.842 12.694 -15.954 1.00 34.33 C ATOM 479 CG LEU A 50 17.229 13.124 -15.477 1.00 64.30 C ATOM 480 CD1 LEU A 50 17.602 12.398 -14.194 1.00 32.52 C ATOM 481 CD2 LEU A 50 18.268 12.866 -16.559 1.00 23.04 C ATOM 0 H LEU A 50 16.255 15.456 -16.692 1.00 11.52 H new ATOM 0 HA LEU A 50 14.425 13.283 -17.460 1.00 5.11 H new ATOM 0 HB2 LEU A 50 15.272 12.353 -15.090 1.00 34.33 H new ATOM 0 HB3 LEU A 50 15.958 11.837 -16.618 1.00 34.33 H new ATOM 0 HG LEU A 50 17.205 14.194 -15.270 1.00 64.30 H new ATOM 0 HD11 LEU A 50 18.593 12.717 -13.870 1.00 32.52 H new ATOM 0 HD12 LEU A 50 16.873 12.633 -13.418 1.00 32.52 H new ATOM 0 HD13 LEU A 50 17.608 11.323 -14.373 1.00 32.52 H new ATOM 0 HD21 LEU A 50 19.250 13.178 -16.203 1.00 23.04 H new ATOM 0 HD22 LEU A 50 18.289 11.802 -16.797 1.00 23.04 H new ATOM 0 HD23 LEU A 50 18.010 13.433 -17.454 1.00 23.04 H new ATOM 493 N ALA A 51 12.883 14.788 -16.181 1.00 53.44 N ATOM 494 CA ALA A 51 11.885 15.446 -15.347 1.00 53.33 C ATOM 495 C ALA A 51 10.833 14.454 -14.864 1.00 33.21 C ATOM 496 O ALA A 51 9.789 14.845 -14.339 1.00 64.40 O ATOM 497 CB ALA A 51 11.227 16.586 -16.111 1.00 75.33 C ATOM 0 H ALA A 51 12.585 14.620 -17.142 1.00 53.44 H new ATOM 0 HA ALA A 51 12.391 15.854 -14.472 1.00 53.33 H new ATOM 0 HB1 ALA A 51 10.484 17.068 -15.476 1.00 75.33 H new ATOM 0 HB2 ALA A 51 11.984 17.314 -16.401 1.00 75.33 H new ATOM 0 HB3 ALA A 51 10.741 16.193 -17.004 1.00 75.33 H new ATOM 503 N THR A 52 11.113 13.167 -15.045 1.00 34.35 N ATOM 504 CA THR A 52 10.190 12.118 -14.629 1.00 12.24 C ATOM 505 C THR A 52 10.942 10.891 -14.128 1.00 20.34 C ATOM 506 O THR A 52 12.065 10.623 -14.554 1.00 30.44 O ATOM 507 CB THR A 52 9.258 11.700 -15.782 1.00 10.04 C ATOM 508 OG1 THR A 52 10.030 11.201 -16.879 1.00 43.13 O ATOM 509 CG2 THR A 52 8.409 12.875 -16.245 1.00 22.54 C ATOM 0 H THR A 52 11.972 12.826 -15.477 1.00 34.35 H new ATOM 0 HA THR A 52 9.590 12.529 -13.817 1.00 12.24 H new ATOM 0 HB THR A 52 8.595 10.915 -15.418 1.00 10.04 H new ATOM 0 HG1 THR A 52 9.430 10.936 -17.607 1.00 43.13 H new ATOM 0 HG21 THR A 52 7.759 12.556 -17.060 1.00 22.54 H new ATOM 0 HG22 THR A 52 7.801 13.234 -15.415 1.00 22.54 H new ATOM 0 HG23 THR A 52 9.058 13.678 -16.593 1.00 22.54 H new ATOM 517 N ALA A 53 10.316 10.148 -13.221 1.00 74.41 N ATOM 518 CA ALA A 53 10.925 8.946 -12.664 1.00 44.53 C ATOM 519 C ALA A 53 11.206 7.918 -13.754 1.00 61.43 C ATOM 520 O ALA A 53 12.040 7.030 -13.583 1.00 62.43 O ATOM 521 CB ALA A 53 10.029 8.349 -11.590 1.00 72.10 C ATOM 0 H ALA A 53 9.387 10.358 -12.856 1.00 74.41 H new ATOM 0 HA ALA A 53 11.876 9.227 -12.212 1.00 44.53 H new ATOM 0 HB1 ALA A 53 10.496 7.452 -11.183 1.00 72.10 H new ATOM 0 HB2 ALA A 53 9.884 9.077 -10.791 1.00 72.10 H new ATOM 0 HB3 ALA A 53 9.064 8.090 -12.024 1.00 72.10 H new ATOM 527 N GLY A 54 10.503 8.043 -14.876 1.00 11.22 N ATOM 528 CA GLY A 54 10.691 7.117 -15.977 1.00 32.42 C ATOM 529 C GLY A 54 11.851 7.506 -16.871 1.00 25.04 C ATOM 530 O GLY A 54 12.396 6.670 -17.592 1.00 13.43 O ATOM 0 H GLY A 54 9.806 8.770 -15.042 1.00 11.22 H new ATOM 0 HA2 GLY A 54 10.862 6.116 -15.581 1.00 32.42 H new ATOM 0 HA3 GLY A 54 9.778 7.073 -16.571 1.00 32.42 H new ATOM 534 N ALA A 55 12.230 8.779 -16.825 1.00 24.01 N ATOM 535 CA ALA A 55 13.334 9.277 -17.636 1.00 51.15 C ATOM 536 C ALA A 55 14.637 9.288 -16.844 1.00 52.31 C ATOM 537 O ALA A 55 15.700 9.592 -17.384 1.00 50.21 O ATOM 538 CB ALA A 55 13.019 10.672 -18.157 1.00 74.41 C ATOM 0 H ALA A 55 11.789 9.484 -16.235 1.00 24.01 H new ATOM 0 HA ALA A 55 13.461 8.604 -18.484 1.00 51.15 H new ATOM 0 HB1 ALA A 55 13.852 11.032 -18.761 1.00 74.41 H new ATOM 0 HB2 ALA A 55 12.117 10.637 -18.767 1.00 74.41 H new ATOM 0 HB3 ALA A 55 12.862 11.348 -17.316 1.00 74.41 H new ATOM 544 N ALA A 56 14.546 8.956 -15.561 1.00 22.24 N ATOM 545 CA ALA A 56 15.718 8.926 -14.695 1.00 2.45 C ATOM 546 C ALA A 56 16.068 7.498 -14.292 1.00 33.22 C ATOM 547 O ALA A 56 17.179 7.225 -13.837 1.00 14.22 O ATOM 548 CB ALA A 56 15.483 9.783 -13.459 1.00 30.40 C ATOM 0 H ALA A 56 13.673 8.704 -15.098 1.00 22.24 H new ATOM 0 HA ALA A 56 16.561 9.334 -15.253 1.00 2.45 H new ATOM 0 HB1 ALA A 56 16.366 9.751 -12.821 1.00 30.40 H new ATOM 0 HB2 ALA A 56 15.290 10.812 -13.761 1.00 30.40 H new ATOM 0 HB3 ALA A 56 14.624 9.400 -12.908 1.00 30.40 H new ATOM 554 N ARG A 57 15.112 6.590 -14.461 1.00 63.45 N ATOM 555 CA ARG A 57 15.319 5.189 -14.114 1.00 1.04 C ATOM 556 C ARG A 57 16.612 4.661 -14.729 1.00 54.03 C ATOM 557 O ARG A 57 16.674 4.388 -15.927 1.00 44.22 O ATOM 558 CB ARG A 57 14.134 4.344 -14.586 1.00 24.15 C ATOM 559 CG ARG A 57 13.777 4.559 -16.047 1.00 53.10 C ATOM 560 CD ARG A 57 13.986 3.294 -16.864 1.00 24.31 C ATOM 561 NE ARG A 57 14.575 3.577 -18.170 1.00 75.24 N ATOM 562 CZ ARG A 57 14.844 2.641 -19.073 1.00 62.34 C ATOM 563 NH1 ARG A 57 14.579 1.368 -18.813 1.00 24.10 N ATOM 564 NH2 ARG A 57 15.379 2.977 -20.240 1.00 44.00 N ATOM 0 H ARG A 57 14.187 6.799 -14.836 1.00 63.45 H new ATOM 0 HA ARG A 57 15.398 5.118 -13.029 1.00 1.04 H new ATOM 0 HB2 ARG A 57 14.364 3.290 -14.428 1.00 24.15 H new ATOM 0 HB3 ARG A 57 13.265 4.576 -13.970 1.00 24.15 H new ATOM 0 HG2 ARG A 57 12.737 4.876 -16.126 1.00 53.10 H new ATOM 0 HG3 ARG A 57 14.388 5.363 -16.457 1.00 53.10 H new ATOM 0 HD2 ARG A 57 14.634 2.611 -16.315 1.00 24.31 H new ATOM 0 HD3 ARG A 57 13.030 2.788 -16.999 1.00 24.31 H new ATOM 0 HE ARG A 57 14.792 4.547 -18.401 1.00 75.24 H new ATOM 0 HH11 ARG A 57 14.167 1.105 -17.917 1.00 24.10 H new ATOM 0 HH12 ARG A 57 14.787 0.651 -19.509 1.00 24.10 H new ATOM 0 HH21 ARG A 57 15.584 3.955 -20.444 1.00 44.00 H new ATOM 0 HH22 ARG A 57 15.585 2.257 -20.933 1.00 44.00 H new ATOM 578 N GLY A 58 17.642 4.520 -13.900 1.00 53.14 N ATOM 579 CA GLY A 58 18.919 4.026 -14.381 1.00 53.24 C ATOM 580 C GLY A 58 20.094 4.742 -13.746 1.00 11.41 C ATOM 581 O GLY A 58 21.210 4.221 -13.723 1.00 52.23 O ATOM 0 H GLY A 58 17.615 4.739 -12.904 1.00 53.14 H new ATOM 0 HA2 GLY A 58 18.993 2.958 -14.174 1.00 53.24 H new ATOM 0 HA3 GLY A 58 18.967 4.145 -15.463 1.00 53.24 H new ATOM 585 N LEU A 59 19.845 5.941 -13.230 1.00 23.24 N ATOM 586 CA LEU A 59 20.892 6.731 -12.592 1.00 4.32 C ATOM 587 C LEU A 59 21.626 5.912 -11.535 1.00 30.11 C ATOM 588 O LEU A 59 21.030 5.070 -10.864 1.00 5.44 O ATOM 589 CB LEU A 59 20.295 7.987 -11.956 1.00 15.35 C ATOM 590 CG LEU A 59 20.409 9.274 -12.774 1.00 23.03 C ATOM 591 CD1 LEU A 59 19.655 10.407 -12.095 1.00 43.12 C ATOM 592 CD2 LEU A 59 21.870 9.649 -12.976 1.00 22.12 C ATOM 0 H LEU A 59 18.928 6.387 -13.241 1.00 23.24 H new ATOM 0 HA LEU A 59 21.608 7.025 -13.359 1.00 4.32 H new ATOM 0 HB2 LEU A 59 19.240 7.801 -11.754 1.00 15.35 H new ATOM 0 HB3 LEU A 59 20.780 8.148 -10.993 1.00 15.35 H new ATOM 0 HG LEU A 59 19.960 9.101 -13.752 1.00 23.03 H new ATOM 0 HD11 LEU A 59 19.748 11.315 -12.692 1.00 43.12 H new ATOM 0 HD12 LEU A 59 18.602 10.139 -12.002 1.00 43.12 H new ATOM 0 HD13 LEU A 59 20.074 10.580 -11.104 1.00 43.12 H new ATOM 0 HD21 LEU A 59 21.933 10.567 -13.560 1.00 22.12 H new ATOM 0 HD22 LEU A 59 22.344 9.803 -12.006 1.00 22.12 H new ATOM 0 HD23 LEU A 59 22.382 8.846 -13.506 1.00 22.12 H new ATOM 604 N GLY A 60 22.923 6.166 -11.391 1.00 63.24 N ATOM 605 CA GLY A 60 23.716 5.445 -10.413 1.00 4.00 C ATOM 606 C GLY A 60 24.394 6.370 -9.421 1.00 71.31 C ATOM 607 O GLY A 60 24.429 7.585 -9.618 1.00 33.13 O ATOM 0 H GLY A 60 23.439 6.858 -11.934 1.00 63.24 H new ATOM 0 HA2 GLY A 60 23.076 4.746 -9.875 1.00 4.00 H new ATOM 0 HA3 GLY A 60 24.472 4.853 -10.928 1.00 4.00 H new ATOM 611 N HIS A 61 24.933 5.794 -8.351 1.00 11.32 N ATOM 612 CA HIS A 61 25.612 6.576 -7.323 1.00 71.33 C ATOM 613 C HIS A 61 26.660 7.495 -7.944 1.00 22.45 C ATOM 614 O HIS A 61 26.635 8.707 -7.737 1.00 41.43 O ATOM 615 CB HIS A 61 26.270 5.650 -6.300 1.00 70.41 C ATOM 616 CG HIS A 61 25.541 5.587 -4.993 1.00 5.31 C ATOM 617 ND1 HIS A 61 25.047 6.704 -4.353 1.00 52.10 N ATOM 618 CD2 HIS A 61 25.223 4.533 -4.206 1.00 62.22 C ATOM 619 CE1 HIS A 61 24.457 6.339 -3.228 1.00 45.54 C ATOM 620 NE2 HIS A 61 24.550 5.027 -3.116 1.00 22.31 N ATOM 0 H HIS A 61 24.913 4.790 -8.173 1.00 11.32 H new ATOM 0 HA HIS A 61 24.868 7.192 -6.818 1.00 71.33 H new ATOM 0 HB2 HIS A 61 26.334 4.646 -6.719 1.00 70.41 H new ATOM 0 HB3 HIS A 61 27.291 5.987 -6.121 1.00 70.41 H new ATOM 0 HD2 HIS A 61 25.455 3.496 -4.399 1.00 62.22 H new ATOM 0 HE1 HIS A 61 23.980 7.001 -2.521 1.00 45.54 H new ATOM 0 HE2 HIS A 61 24.182 4.470 -2.345 1.00 22.31 H new ATOM 628 N GLU A 62 27.580 6.908 -8.703 1.00 21.53 N ATOM 629 CA GLU A 62 28.637 7.674 -9.351 1.00 5.41 C ATOM 630 C GLU A 62 28.050 8.752 -10.257 1.00 42.35 C ATOM 631 O GLU A 62 28.654 9.806 -10.457 1.00 30.20 O ATOM 632 CB GLU A 62 29.545 6.748 -10.163 1.00 40.22 C ATOM 633 CG GLU A 62 28.787 5.807 -11.084 1.00 53.21 C ATOM 634 CD GLU A 62 28.910 4.355 -10.665 1.00 1.24 C ATOM 635 OE1 GLU A 62 29.052 4.098 -9.451 1.00 63.31 O ATOM 636 OE2 GLU A 62 28.864 3.476 -11.551 1.00 10.42 O ATOM 0 H GLU A 62 27.614 5.905 -8.884 1.00 21.53 H new ATOM 0 HA GLU A 62 29.228 8.159 -8.574 1.00 5.41 H new ATOM 0 HB2 GLU A 62 30.228 7.354 -10.758 1.00 40.22 H new ATOM 0 HB3 GLU A 62 30.155 6.159 -9.478 1.00 40.22 H new ATOM 0 HG2 GLU A 62 27.734 6.089 -11.099 1.00 53.21 H new ATOM 0 HG3 GLU A 62 29.162 5.921 -12.101 1.00 53.21 H new ATOM 643 N GLU A 63 26.869 8.479 -10.804 1.00 4.34 N ATOM 644 CA GLU A 63 26.201 9.425 -11.690 1.00 44.00 C ATOM 645 C GLU A 63 25.571 10.564 -10.894 1.00 41.43 C ATOM 646 O GLU A 63 25.462 11.691 -11.381 1.00 21.21 O ATOM 647 CB GLU A 63 25.130 8.713 -12.518 1.00 32.30 C ATOM 648 CG GLU A 63 25.574 7.363 -13.056 1.00 72.02 C ATOM 649 CD GLU A 63 26.830 7.456 -13.901 1.00 54.31 C ATOM 650 OE1 GLU A 63 27.928 7.578 -13.320 1.00 43.35 O ATOM 651 OE2 GLU A 63 26.713 7.407 -15.144 1.00 31.14 O ATOM 0 H GLU A 63 26.356 7.611 -10.649 1.00 4.34 H new ATOM 0 HA GLU A 63 26.949 9.845 -12.362 1.00 44.00 H new ATOM 0 HB2 GLU A 63 24.240 8.575 -11.904 1.00 32.30 H new ATOM 0 HB3 GLU A 63 24.845 9.352 -13.354 1.00 32.30 H new ATOM 0 HG2 GLU A 63 25.751 6.684 -12.222 1.00 72.02 H new ATOM 0 HG3 GLU A 63 24.770 6.932 -13.653 1.00 72.02 H new ATOM 658 N LEU A 64 25.157 10.263 -9.669 1.00 10.55 N ATOM 659 CA LEU A 64 24.537 11.261 -8.804 1.00 15.40 C ATOM 660 C LEU A 64 25.545 12.331 -8.396 1.00 32.31 C ATOM 661 O LEU A 64 25.178 13.475 -8.127 1.00 24.01 O ATOM 662 CB LEU A 64 23.952 10.593 -7.558 1.00 42.22 C ATOM 663 CG LEU A 64 22.467 10.237 -7.622 1.00 73.41 C ATOM 664 CD1 LEU A 64 21.630 11.479 -7.883 1.00 42.54 C ATOM 665 CD2 LEU A 64 22.216 9.187 -8.695 1.00 53.22 C ATOM 0 H LEU A 64 25.239 9.336 -9.252 1.00 10.55 H new ATOM 0 HA LEU A 64 23.733 11.740 -9.363 1.00 15.40 H new ATOM 0 HB2 LEU A 64 24.515 9.681 -7.361 1.00 42.22 H new ATOM 0 HB3 LEU A 64 24.110 11.256 -6.707 1.00 42.22 H new ATOM 0 HG LEU A 64 22.171 9.821 -6.659 1.00 73.41 H new ATOM 0 HD11 LEU A 64 20.576 11.205 -7.925 1.00 42.54 H new ATOM 0 HD12 LEU A 64 21.786 12.198 -7.079 1.00 42.54 H new ATOM 0 HD13 LEU A 64 21.927 11.925 -8.832 1.00 42.54 H new ATOM 0 HD21 LEU A 64 21.154 8.946 -8.726 1.00 53.22 H new ATOM 0 HD22 LEU A 64 22.529 9.575 -9.664 1.00 53.22 H new ATOM 0 HD23 LEU A 64 22.786 8.287 -8.464 1.00 53.22 H new ATOM 677 N LYS A 65 26.817 11.951 -8.354 1.00 4.23 N ATOM 678 CA LYS A 65 27.881 12.877 -7.982 1.00 54.22 C ATOM 679 C LYS A 65 27.977 14.025 -8.982 1.00 73.14 C ATOM 680 O LYS A 65 28.130 15.184 -8.597 1.00 72.43 O ATOM 681 CB LYS A 65 29.221 12.142 -7.903 1.00 14.31 C ATOM 682 CG LYS A 65 29.379 11.299 -6.649 1.00 54.05 C ATOM 683 CD LYS A 65 30.840 11.132 -6.270 1.00 45.41 C ATOM 684 CE LYS A 65 31.120 9.739 -5.728 1.00 43.10 C ATOM 685 NZ LYS A 65 32.529 9.596 -5.268 1.00 64.40 N ATOM 0 H LYS A 65 27.137 11.008 -8.573 1.00 4.23 H new ATOM 0 HA LYS A 65 27.642 13.291 -7.002 1.00 54.22 H new ATOM 0 HB2 LYS A 65 29.326 11.500 -8.778 1.00 14.31 H new ATOM 0 HB3 LYS A 65 30.029 12.872 -7.944 1.00 14.31 H new ATOM 0 HG2 LYS A 65 28.840 11.766 -5.825 1.00 54.05 H new ATOM 0 HG3 LYS A 65 28.929 10.319 -6.809 1.00 54.05 H new ATOM 0 HD2 LYS A 65 31.467 11.317 -7.143 1.00 45.41 H new ATOM 0 HD3 LYS A 65 31.110 11.876 -5.521 1.00 45.41 H new ATOM 0 HE2 LYS A 65 30.444 9.529 -4.899 1.00 43.10 H new ATOM 0 HE3 LYS A 65 30.914 9.000 -6.502 1.00 43.10 H new ATOM 0 HZ1 LYS A 65 32.680 8.633 -4.906 1.00 64.40 H new ATOM 0 HZ2 LYS A 65 33.174 9.771 -6.065 1.00 64.40 H new ATOM 0 HZ3 LYS A 65 32.719 10.284 -4.512 1.00 64.40 H new ATOM 699 N GLN A 66 27.884 13.694 -10.266 1.00 44.14 N ATOM 700 CA GLN A 66 27.960 14.698 -11.321 1.00 3.42 C ATOM 701 C GLN A 66 26.620 15.404 -11.498 1.00 72.21 C ATOM 702 O GLN A 66 26.532 16.434 -12.168 1.00 61.21 O ATOM 703 CB GLN A 66 28.389 14.052 -12.640 1.00 15.44 C ATOM 704 CG GLN A 66 29.886 14.119 -12.892 1.00 1.33 C ATOM 705 CD GLN A 66 30.304 13.356 -14.133 1.00 34.30 C ATOM 706 OE1 GLN A 66 30.154 13.841 -15.254 1.00 53.55 O ATOM 707 NE2 GLN A 66 30.831 12.153 -13.939 1.00 25.23 N ATOM 0 H GLN A 66 27.756 12.739 -10.601 1.00 44.14 H new ATOM 0 HA GLN A 66 28.704 15.439 -11.030 1.00 3.42 H new ATOM 0 HB2 GLN A 66 28.075 13.008 -12.643 1.00 15.44 H new ATOM 0 HB3 GLN A 66 27.868 14.544 -13.462 1.00 15.44 H new ATOM 0 HG2 GLN A 66 30.187 15.162 -12.993 1.00 1.33 H new ATOM 0 HG3 GLN A 66 30.414 13.717 -12.028 1.00 1.33 H new ATOM 0 HE21 GLN A 66 30.937 11.789 -12.992 1.00 25.23 H new ATOM 0 HE22 GLN A 66 31.130 11.592 -14.737 1.00 25.23 H new ATOM 716 N LEU A 67 25.578 14.843 -10.894 1.00 53.44 N ATOM 717 CA LEU A 67 24.240 15.419 -10.986 1.00 22.33 C ATOM 718 C LEU A 67 24.148 16.712 -10.183 1.00 12.23 C ATOM 719 O LEU A 67 23.298 17.561 -10.449 1.00 60.02 O ATOM 720 CB LEU A 67 23.198 14.418 -10.484 1.00 32.12 C ATOM 721 CG LEU A 67 22.205 13.903 -11.527 1.00 23.33 C ATOM 722 CD1 LEU A 67 21.223 12.930 -10.894 1.00 32.34 C ATOM 723 CD2 LEU A 67 21.466 15.062 -12.178 1.00 12.32 C ATOM 0 H LEU A 67 25.633 13.991 -10.336 1.00 53.44 H new ATOM 0 HA LEU A 67 24.040 15.648 -12.033 1.00 22.33 H new ATOM 0 HB2 LEU A 67 23.721 13.563 -10.056 1.00 32.12 H new ATOM 0 HB3 LEU A 67 22.636 14.884 -9.675 1.00 32.12 H new ATOM 0 HG LEU A 67 22.762 13.374 -12.300 1.00 23.33 H new ATOM 0 HD11 LEU A 67 20.524 12.574 -11.651 1.00 32.34 H new ATOM 0 HD12 LEU A 67 21.768 12.083 -10.476 1.00 32.34 H new ATOM 0 HD13 LEU A 67 20.672 13.434 -10.100 1.00 32.34 H new ATOM 0 HD21 LEU A 67 20.764 14.677 -12.917 1.00 12.32 H new ATOM 0 HD22 LEU A 67 20.921 15.620 -11.416 1.00 12.32 H new ATOM 0 HD23 LEU A 67 22.183 15.721 -12.668 1.00 12.32 H new ATOM 735 N GLY A 68 25.030 16.856 -9.199 1.00 5.52 N ATOM 736 CA GLY A 68 25.033 18.050 -8.373 1.00 52.24 C ATOM 737 C GLY A 68 24.835 17.739 -6.903 1.00 65.21 C ATOM 738 O GLY A 68 24.546 18.632 -6.106 1.00 64.02 O ATOM 0 H GLY A 68 25.743 16.167 -8.959 1.00 5.52 H new ATOM 0 HA2 GLY A 68 25.978 18.577 -8.506 1.00 52.24 H new ATOM 0 HA3 GLY A 68 24.243 18.722 -8.709 1.00 52.24 H new ATOM 742 N ILE A 69 24.990 16.469 -6.543 1.00 0.21 N ATOM 743 CA ILE A 69 24.826 16.043 -5.159 1.00 2.13 C ATOM 744 C ILE A 69 26.175 15.745 -4.512 1.00 13.41 C ATOM 745 O ILE A 69 27.097 15.263 -5.169 1.00 41.52 O ATOM 746 CB ILE A 69 23.933 14.792 -5.057 1.00 3.44 C ATOM 747 CG1 ILE A 69 22.633 15.003 -5.835 1.00 71.51 C ATOM 748 CG2 ILE A 69 23.638 14.470 -3.599 1.00 64.34 C ATOM 749 CD1 ILE A 69 21.678 13.833 -5.743 1.00 70.02 C ATOM 0 H ILE A 69 25.229 15.718 -7.190 1.00 0.21 H new ATOM 0 HA ILE A 69 24.346 16.866 -4.630 1.00 2.13 H new ATOM 0 HB ILE A 69 24.464 13.947 -5.495 1.00 3.44 H new ATOM 0 HG12 ILE A 69 22.136 15.898 -5.461 1.00 71.51 H new ATOM 0 HG13 ILE A 69 22.871 15.186 -6.883 1.00 71.51 H new ATOM 0 HG21 ILE A 69 23.006 13.584 -3.543 1.00 64.34 H new ATOM 0 HG22 ILE A 69 24.573 14.283 -3.071 1.00 64.34 H new ATOM 0 HG23 ILE A 69 23.123 15.313 -3.137 1.00 64.34 H new ATOM 0 HD11 ILE A 69 20.778 14.052 -6.318 1.00 70.02 H new ATOM 0 HD12 ILE A 69 22.157 12.940 -6.144 1.00 70.02 H new ATOM 0 HD13 ILE A 69 21.410 13.663 -4.700 1.00 70.02 H new ATOM 761 N SER A 70 26.281 16.034 -3.219 1.00 3.22 N ATOM 762 CA SER A 70 27.518 15.799 -2.483 1.00 11.34 C ATOM 763 C SER A 70 27.245 15.684 -0.986 1.00 5.32 C ATOM 764 O SER A 70 28.081 16.054 -0.162 1.00 22.24 O ATOM 765 CB SER A 70 28.515 16.929 -2.746 1.00 3.14 C ATOM 766 OG SER A 70 29.848 16.491 -2.543 1.00 74.41 O ATOM 0 H SER A 70 25.526 16.431 -2.660 1.00 3.22 H new ATOM 0 HA SER A 70 27.946 14.859 -2.830 1.00 11.34 H new ATOM 0 HB2 SER A 70 28.399 17.290 -3.768 1.00 3.14 H new ATOM 0 HB3 SER A 70 28.300 17.769 -2.085 1.00 3.14 H new ATOM 0 HG SER A 70 29.918 16.050 -1.671 1.00 74.41 H new ATOM 772 N ALA A 71 26.069 15.169 -0.643 1.00 4.13 N ATOM 773 CA ALA A 71 25.686 15.003 0.754 1.00 43.12 C ATOM 774 C ALA A 71 25.821 13.548 1.191 1.00 45.41 C ATOM 775 O ALA A 71 25.898 13.252 2.384 1.00 61.33 O ATOM 776 CB ALA A 71 24.262 15.492 0.972 1.00 71.40 C ATOM 0 H ALA A 71 25.365 14.860 -1.313 1.00 4.13 H new ATOM 0 HA ALA A 71 26.362 15.602 1.364 1.00 43.12 H new ATOM 0 HB1 ALA A 71 23.989 15.362 2.019 1.00 71.40 H new ATOM 0 HB2 ALA A 71 24.195 16.547 0.708 1.00 71.40 H new ATOM 0 HB3 ALA A 71 23.580 14.917 0.345 1.00 71.40 H new ATOM 782 N THR A 72 25.850 12.643 0.218 1.00 75.12 N ATOM 783 CA THR A 72 25.973 11.219 0.502 1.00 24.02 C ATOM 784 C THR A 72 24.681 10.660 1.086 1.00 52.31 C ATOM 785 O THR A 72 23.987 9.873 0.443 1.00 25.14 O ATOM 786 CB THR A 72 27.129 10.940 1.482 1.00 15.34 C ATOM 787 OG1 THR A 72 28.238 11.797 1.189 1.00 72.24 O ATOM 788 CG2 THR A 72 27.568 9.486 1.401 1.00 4.30 C ATOM 0 H THR A 72 25.790 12.871 -0.774 1.00 75.12 H new ATOM 0 HA THR A 72 26.182 10.725 -0.447 1.00 24.02 H new ATOM 0 HB THR A 72 26.775 11.140 2.493 1.00 15.34 H new ATOM 0 HG1 THR A 72 28.967 11.614 1.817 1.00 72.24 H new ATOM 0 HG21 THR A 72 28.385 9.313 2.102 1.00 4.30 H new ATOM 0 HG22 THR A 72 26.729 8.838 1.655 1.00 4.30 H new ATOM 0 HG23 THR A 72 27.905 9.264 0.389 1.00 4.30 H new ATOM 796 N GLY A 73 24.361 11.074 2.309 1.00 65.24 N ATOM 797 CA GLY A 73 23.152 10.604 2.958 1.00 15.41 C ATOM 798 C GLY A 73 21.923 10.774 2.087 1.00 72.12 C ATOM 799 O GLY A 73 20.981 9.985 2.169 1.00 32.10 O ATOM 0 H GLY A 73 24.918 11.726 2.861 1.00 65.24 H new ATOM 0 HA2 GLY A 73 23.268 9.551 3.216 1.00 15.41 H new ATOM 0 HA3 GLY A 73 23.010 11.148 3.892 1.00 15.41 H new ATOM 803 N HIS A 74 21.930 11.807 1.250 1.00 22.13 N ATOM 804 CA HIS A 74 20.807 12.078 0.361 1.00 54.24 C ATOM 805 C HIS A 74 20.862 11.183 -0.873 1.00 63.35 C ATOM 806 O HIS A 74 19.831 10.734 -1.374 1.00 13.50 O ATOM 807 CB HIS A 74 20.806 13.548 -0.061 1.00 60.11 C ATOM 808 CG HIS A 74 20.808 14.502 1.093 1.00 12.23 C ATOM 809 ND1 HIS A 74 21.155 15.831 0.971 1.00 54.14 N ATOM 810 CD2 HIS A 74 20.501 14.314 2.398 1.00 75.00 C ATOM 811 CE1 HIS A 74 21.062 16.419 2.150 1.00 24.42 C ATOM 812 NE2 HIS A 74 20.667 15.520 3.034 1.00 72.24 N ATOM 0 H HIS A 74 22.701 12.470 1.169 1.00 22.13 H new ATOM 0 HA HIS A 74 19.887 11.863 0.904 1.00 54.24 H new ATOM 0 HB2 HIS A 74 21.681 13.740 -0.682 1.00 60.11 H new ATOM 0 HB3 HIS A 74 19.929 13.740 -0.679 1.00 60.11 H new ATOM 0 HD2 HIS A 74 20.184 13.388 2.854 1.00 75.00 H new ATOM 0 HE1 HIS A 74 21.273 17.458 2.356 1.00 24.42 H new ATOM 0 HE2 HIS A 74 20.511 15.693 4.027 1.00 72.24 H new ATOM 820 N ARG A 75 22.073 10.927 -1.359 1.00 52.21 N ATOM 821 CA ARG A 75 22.262 10.087 -2.535 1.00 43.25 C ATOM 822 C ARG A 75 21.666 8.700 -2.315 1.00 11.11 C ATOM 823 O ARG A 75 20.850 8.230 -3.108 1.00 33.13 O ATOM 824 CB ARG A 75 23.751 9.967 -2.868 1.00 54.12 C ATOM 825 CG ARG A 75 24.058 10.116 -4.349 1.00 54.24 C ATOM 826 CD ARG A 75 25.553 10.235 -4.599 1.00 51.22 C ATOM 827 NE ARG A 75 26.158 11.300 -3.803 1.00 73.23 N ATOM 828 CZ ARG A 75 27.445 11.333 -3.478 1.00 2.20 C ATOM 829 NH1 ARG A 75 28.259 10.366 -3.879 1.00 11.23 N ATOM 830 NH2 ARG A 75 27.921 12.336 -2.751 1.00 22.23 N ATOM 0 H ARG A 75 22.937 11.289 -0.956 1.00 52.21 H new ATOM 0 HA ARG A 75 21.745 10.556 -3.372 1.00 43.25 H new ATOM 0 HB2 ARG A 75 24.301 10.727 -2.313 1.00 54.12 H new ATOM 0 HB3 ARG A 75 24.114 8.998 -2.526 1.00 54.12 H new ATOM 0 HG2 ARG A 75 23.665 9.256 -4.891 1.00 54.24 H new ATOM 0 HG3 ARG A 75 23.551 10.998 -4.740 1.00 54.24 H new ATOM 0 HD2 ARG A 75 26.037 9.287 -4.363 1.00 51.22 H new ATOM 0 HD3 ARG A 75 25.729 10.428 -5.657 1.00 51.22 H new ATOM 0 HE ARG A 75 25.559 12.060 -3.479 1.00 73.23 H new ATOM 0 HH11 ARG A 75 27.897 9.594 -4.439 1.00 11.23 H new ATOM 0 HH12 ARG A 75 29.247 10.394 -3.628 1.00 11.23 H new ATOM 0 HH21 ARG A 75 27.298 13.082 -2.442 1.00 22.23 H new ATOM 0 HH22 ARG A 75 28.910 12.361 -2.502 1.00 22.23 H new ATOM 844 N LYS A 76 22.079 8.049 -1.233 1.00 3.32 N ATOM 845 CA LYS A 76 21.587 6.717 -0.906 1.00 74.51 C ATOM 846 C LYS A 76 20.098 6.753 -0.575 1.00 21.15 C ATOM 847 O LYS A 76 19.434 5.717 -0.545 1.00 72.21 O ATOM 848 CB LYS A 76 22.369 6.136 0.274 1.00 12.34 C ATOM 849 CG LYS A 76 23.870 6.092 0.046 1.00 12.05 C ATOM 850 CD LYS A 76 24.625 5.867 1.346 1.00 73.12 C ATOM 851 CE LYS A 76 24.276 4.523 1.968 1.00 51.35 C ATOM 852 NZ LYS A 76 25.486 3.684 2.191 1.00 51.53 N ATOM 0 H LYS A 76 22.755 8.424 -0.567 1.00 3.32 H new ATOM 0 HA LYS A 76 21.732 6.080 -1.778 1.00 74.51 H new ATOM 0 HB2 LYS A 76 22.162 6.730 1.164 1.00 12.34 H new ATOM 0 HB3 LYS A 76 22.011 5.126 0.475 1.00 12.34 H new ATOM 0 HG2 LYS A 76 24.109 5.294 -0.657 1.00 12.05 H new ATOM 0 HG3 LYS A 76 24.197 7.027 -0.409 1.00 12.05 H new ATOM 0 HD2 LYS A 76 25.698 5.915 1.158 1.00 73.12 H new ATOM 0 HD3 LYS A 76 24.389 6.666 2.048 1.00 73.12 H new ATOM 0 HE2 LYS A 76 23.766 4.684 2.918 1.00 51.35 H new ATOM 0 HE3 LYS A 76 23.580 3.992 1.318 1.00 51.35 H new ATOM 0 HZ1 LYS A 76 25.206 2.777 2.616 1.00 51.53 H new ATOM 0 HZ2 LYS A 76 25.959 3.509 1.282 1.00 51.53 H new ATOM 0 HZ3 LYS A 76 26.139 4.179 2.831 1.00 51.53 H new ATOM 866 N ARG A 77 19.581 7.952 -0.327 1.00 72.21 N ATOM 867 CA ARG A 77 18.171 8.122 0.002 1.00 53.32 C ATOM 868 C ARG A 77 17.308 8.060 -1.255 1.00 51.52 C ATOM 869 O ARG A 77 16.120 7.743 -1.189 1.00 70.13 O ATOM 870 CB ARG A 77 17.950 9.455 0.720 1.00 41.13 C ATOM 871 CG ARG A 77 16.587 9.572 1.381 1.00 55.32 C ATOM 872 CD ARG A 77 16.659 10.379 2.668 1.00 60.20 C ATOM 873 NE ARG A 77 16.568 9.529 3.852 1.00 22.02 N ATOM 874 CZ ARG A 77 16.387 9.998 5.082 1.00 51.45 C ATOM 875 NH1 ARG A 77 16.277 11.304 5.287 1.00 61.32 N ATOM 876 NH2 ARG A 77 16.314 9.162 6.109 1.00 64.53 N ATOM 0 H ARG A 77 20.117 8.819 -0.348 1.00 72.21 H new ATOM 0 HA ARG A 77 17.877 7.307 0.664 1.00 53.32 H new ATOM 0 HB2 ARG A 77 18.724 9.583 1.477 1.00 41.13 H new ATOM 0 HB3 ARG A 77 18.068 10.268 0.003 1.00 41.13 H new ATOM 0 HG2 ARG A 77 15.887 10.045 0.692 1.00 55.32 H new ATOM 0 HG3 ARG A 77 16.199 8.576 1.596 1.00 55.32 H new ATOM 0 HD2 ARG A 77 17.595 10.938 2.694 1.00 60.20 H new ATOM 0 HD3 ARG A 77 15.851 11.110 2.683 1.00 60.20 H new ATOM 0 HE ARG A 77 16.648 8.520 3.728 1.00 22.02 H new ATOM 0 HH11 ARG A 77 16.331 11.950 4.500 1.00 61.32 H new ATOM 0 HH12 ARG A 77 16.138 11.662 6.232 1.00 61.32 H new ATOM 0 HH21 ARG A 77 16.397 8.157 5.955 1.00 64.53 H new ATOM 0 HH22 ARG A 77 16.175 9.524 7.052 1.00 64.53 H new ATOM 890 N ILE A 78 17.913 8.366 -2.398 1.00 3.33 N ATOM 891 CA ILE A 78 17.201 8.345 -3.669 1.00 35.20 C ATOM 892 C ILE A 78 17.295 6.973 -4.329 1.00 41.51 C ATOM 893 O ILE A 78 16.279 6.347 -4.633 1.00 51.22 O ATOM 894 CB ILE A 78 17.748 9.408 -4.639 1.00 40.14 C ATOM 895 CG1 ILE A 78 17.501 10.812 -4.084 1.00 50.31 C ATOM 896 CG2 ILE A 78 17.107 9.254 -6.010 1.00 55.33 C ATOM 897 CD1 ILE A 78 18.766 11.623 -3.907 1.00 54.23 C ATOM 0 H ILE A 78 18.895 8.632 -2.469 1.00 3.33 H new ATOM 0 HA ILE A 78 16.157 8.569 -3.450 1.00 35.20 H new ATOM 0 HB ILE A 78 18.823 9.264 -4.744 1.00 40.14 H new ATOM 0 HG12 ILE A 78 16.828 11.346 -4.755 1.00 50.31 H new ATOM 0 HG13 ILE A 78 16.994 10.730 -3.123 1.00 50.31 H new ATOM 0 HG21 ILE A 78 17.504 10.013 -6.685 1.00 55.33 H new ATOM 0 HG22 ILE A 78 17.330 8.263 -6.407 1.00 55.33 H new ATOM 0 HG23 ILE A 78 16.027 9.375 -5.923 1.00 55.33 H new ATOM 0 HD11 ILE A 78 18.515 12.607 -3.510 1.00 54.23 H new ATOM 0 HD12 ILE A 78 19.432 11.111 -3.213 1.00 54.23 H new ATOM 0 HD13 ILE A 78 19.263 11.736 -4.870 1.00 54.23 H new ATOM 909 N LEU A 79 18.521 6.511 -4.547 1.00 3.23 N ATOM 910 CA LEU A 79 18.750 5.212 -5.169 1.00 72.23 C ATOM 911 C LEU A 79 18.023 4.108 -4.408 1.00 22.21 C ATOM 912 O LEU A 79 17.560 3.133 -5.000 1.00 62.21 O ATOM 913 CB LEU A 79 20.248 4.908 -5.225 1.00 72.54 C ATOM 914 CG LEU A 79 21.047 5.663 -6.288 1.00 73.43 C ATOM 915 CD1 LEU A 79 22.469 5.911 -5.811 1.00 22.32 C ATOM 916 CD2 LEU A 79 21.049 4.892 -7.601 1.00 4.53 C ATOM 0 H LEU A 79 19.372 7.017 -4.302 1.00 3.23 H new ATOM 0 HA LEU A 79 18.355 5.248 -6.184 1.00 72.23 H new ATOM 0 HB2 LEU A 79 20.680 5.129 -4.249 1.00 72.54 H new ATOM 0 HB3 LEU A 79 20.375 3.839 -5.395 1.00 72.54 H new ATOM 0 HG LEU A 79 20.569 6.628 -6.457 1.00 73.43 H new ATOM 0 HD11 LEU A 79 23.022 6.449 -6.581 1.00 22.32 H new ATOM 0 HD12 LEU A 79 22.448 6.505 -4.897 1.00 22.32 H new ATOM 0 HD13 LEU A 79 22.958 4.957 -5.613 1.00 22.32 H new ATOM 0 HD21 LEU A 79 21.622 5.444 -8.346 1.00 4.53 H new ATOM 0 HD22 LEU A 79 21.502 3.913 -7.447 1.00 4.53 H new ATOM 0 HD23 LEU A 79 20.024 4.767 -7.951 1.00 4.53 H new ATOM 928 N ARG A 80 17.925 4.269 -3.092 1.00 43.13 N ATOM 929 CA ARG A 80 17.254 3.287 -2.250 1.00 31.30 C ATOM 930 C ARG A 80 15.773 3.188 -2.604 1.00 61.25 C ATOM 931 O ARG A 80 15.119 2.186 -2.311 1.00 51.20 O ATOM 932 CB ARG A 80 17.412 3.656 -0.774 1.00 24.32 C ATOM 933 CG ARG A 80 16.580 2.794 0.162 1.00 2.40 C ATOM 934 CD ARG A 80 16.938 3.048 1.618 1.00 21.31 C ATOM 935 NE ARG A 80 18.304 2.632 1.926 1.00 12.24 N ATOM 936 CZ ARG A 80 18.990 3.081 2.971 1.00 23.34 C ATOM 937 NH1 ARG A 80 18.441 3.954 3.804 1.00 31.14 N ATOM 938 NH2 ARG A 80 20.229 2.655 3.185 1.00 12.43 N ATOM 0 H ARG A 80 18.302 5.071 -2.586 1.00 43.13 H new ATOM 0 HA ARG A 80 17.718 2.317 -2.427 1.00 31.30 H new ATOM 0 HB2 ARG A 80 18.463 3.569 -0.497 1.00 24.32 H new ATOM 0 HB3 ARG A 80 17.132 4.701 -0.637 1.00 24.32 H new ATOM 0 HG2 ARG A 80 15.521 3.001 0.005 1.00 2.40 H new ATOM 0 HG3 ARG A 80 16.737 1.742 -0.074 1.00 2.40 H new ATOM 0 HD2 ARG A 80 16.823 4.109 1.840 1.00 21.31 H new ATOM 0 HD3 ARG A 80 16.241 2.511 2.262 1.00 21.31 H new ATOM 0 HE ARG A 80 18.755 1.960 1.305 1.00 12.24 H new ATOM 0 HH11 ARG A 80 17.489 4.283 3.643 1.00 31.14 H new ATOM 0 HH12 ARG A 80 18.971 4.297 4.606 1.00 31.14 H new ATOM 0 HH21 ARG A 80 20.655 1.983 2.547 1.00 12.43 H new ATOM 0 HH22 ARG A 80 20.755 3.000 3.988 1.00 12.43 H new ATOM 952 N LEU A 81 15.250 4.233 -3.236 1.00 65.14 N ATOM 953 CA LEU A 81 13.846 4.265 -3.631 1.00 24.31 C ATOM 954 C LEU A 81 13.675 3.794 -5.072 1.00 32.25 C ATOM 955 O LEU A 81 12.656 3.198 -5.424 1.00 51.12 O ATOM 956 CB LEU A 81 13.284 5.679 -3.474 1.00 61.41 C ATOM 957 CG LEU A 81 11.776 5.828 -3.678 1.00 70.31 C ATOM 958 CD1 LEU A 81 11.048 5.762 -2.345 1.00 32.14 C ATOM 959 CD2 LEU A 81 11.461 7.132 -4.396 1.00 3.00 C ATOM 0 H LEU A 81 15.777 5.070 -3.486 1.00 65.14 H new ATOM 0 HA LEU A 81 13.295 3.587 -2.979 1.00 24.31 H new ATOM 0 HB2 LEU A 81 13.533 6.038 -2.475 1.00 61.41 H new ATOM 0 HB3 LEU A 81 13.793 6.332 -4.184 1.00 61.41 H new ATOM 0 HG LEU A 81 11.430 5.002 -4.299 1.00 70.31 H new ATOM 0 HD11 LEU A 81 9.976 5.870 -2.510 1.00 32.14 H new ATOM 0 HD12 LEU A 81 11.247 4.802 -1.869 1.00 32.14 H new ATOM 0 HD13 LEU A 81 11.398 6.567 -1.699 1.00 32.14 H new ATOM 0 HD21 LEU A 81 10.383 7.221 -4.533 1.00 3.00 H new ATOM 0 HD22 LEU A 81 11.822 7.971 -3.801 1.00 3.00 H new ATOM 0 HD23 LEU A 81 11.952 7.139 -5.369 1.00 3.00 H new ATOM 971 N LEU A 82 14.678 4.063 -5.900 1.00 20.43 N ATOM 972 CA LEU A 82 14.640 3.664 -7.303 1.00 13.44 C ATOM 973 C LEU A 82 14.512 2.150 -7.436 1.00 13.35 C ATOM 974 O LEU A 82 13.802 1.653 -8.309 1.00 60.23 O ATOM 975 CB LEU A 82 15.899 4.147 -8.025 1.00 22.54 C ATOM 976 CG LEU A 82 15.720 4.555 -9.487 1.00 54.11 C ATOM 977 CD1 LEU A 82 17.024 5.092 -10.055 1.00 40.13 C ATOM 978 CD2 LEU A 82 15.221 3.378 -10.312 1.00 73.13 C ATOM 0 H LEU A 82 15.528 4.556 -5.625 1.00 20.43 H new ATOM 0 HA LEU A 82 13.766 4.125 -7.763 1.00 13.44 H new ATOM 0 HB2 LEU A 82 16.303 4.999 -7.478 1.00 22.54 H new ATOM 0 HB3 LEU A 82 16.646 3.355 -7.979 1.00 22.54 H new ATOM 0 HG LEU A 82 14.974 5.348 -9.534 1.00 54.11 H new ATOM 0 HD11 LEU A 82 16.877 5.377 -11.097 1.00 40.13 H new ATOM 0 HD12 LEU A 82 17.339 5.963 -9.481 1.00 40.13 H new ATOM 0 HD13 LEU A 82 17.792 4.321 -9.995 1.00 40.13 H new ATOM 0 HD21 LEU A 82 15.099 3.687 -11.350 1.00 73.13 H new ATOM 0 HD22 LEU A 82 15.943 2.564 -10.258 1.00 73.13 H new ATOM 0 HD23 LEU A 82 14.262 3.039 -9.920 1.00 73.13 H new ATOM 990 N GLN A 83 15.202 1.424 -6.562 1.00 14.32 N ATOM 991 CA GLN A 83 15.163 -0.033 -6.581 1.00 63.24 C ATOM 992 C GLN A 83 13.760 -0.545 -6.274 1.00 72.04 C ATOM 993 O GLN A 83 13.225 -1.392 -6.991 1.00 51.42 O ATOM 994 CB GLN A 83 16.160 -0.604 -5.571 1.00 34.22 C ATOM 995 CG GLN A 83 17.598 -0.595 -6.063 1.00 31.21 C ATOM 996 CD GLN A 83 18.552 0.032 -5.066 1.00 30.15 C ATOM 997 OE1 GLN A 83 18.294 0.038 -3.862 1.00 11.44 O ATOM 998 NE2 GLN A 83 19.663 0.564 -5.562 1.00 73.23 N ATOM 0 H GLN A 83 15.794 1.821 -5.833 1.00 14.32 H new ATOM 0 HA GLN A 83 15.439 -0.365 -7.582 1.00 63.24 H new ATOM 0 HB2 GLN A 83 16.097 -0.029 -4.647 1.00 34.22 H new ATOM 0 HB3 GLN A 83 15.874 -1.628 -5.330 1.00 34.22 H new ATOM 0 HG2 GLN A 83 17.914 -1.618 -6.269 1.00 31.21 H new ATOM 0 HG3 GLN A 83 17.652 -0.049 -7.005 1.00 31.21 H new ATOM 0 HE21 GLN A 83 19.837 0.537 -6.567 1.00 73.23 H new ATOM 0 HE22 GLN A 83 20.342 1.000 -4.938 1.00 73.23 H new