USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 468 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 53 MET CE :methyl -132:sc= -2.41! (180deg=-4.54!) USER MOD Set 1.2: A 56 GLN : amide:sc= -3.46! C(o=-5.9!,f=-7.1!) USER MOD Set 2.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 33 SER OG : rot 100:sc= 0.0199 USER MOD Set 3.1: A 19 MET CE :methyl -99:sc= -0.184 (180deg=-2.04!) USER MOD Set 3.2: A 22 TYR OH : rot 30:sc= 0.96 USER MOD Set 3.3: A 55 HIS : no HE2:sc= 0.819 K(o=1.6,f=-7.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.18! C(o=-3.2!,f=-5.9!) USER MOD Single : A 31 TYR OH : rot 15:sc= -0.745 USER MOD Single : A 36 MET CE :methyl -146:sc= -0.499 (180deg=-2.09!) USER MOD Single : A 40 MET CE :methyl -146:sc= -4.18! (180deg=-8.98!) USER MOD Single : A 41 ASN : amide:sc= -3.16! C(o=-3.2!,f=-5!) USER MOD Single : A 43 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.11) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.133) USER MOD Single : A 62 SER OG : rot 101:sc= -2.09! USER MOD Single : A 64 GLN : amide:sc= -2 X(o=-2,f=-1.9) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -110:sc= -5.01 (180deg=-9.15!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 8.013 4.510 -3.933 1.00 0.00 N ATOM 67 CA LEU A 8 9.000 3.470 -3.665 1.00 0.00 C ATOM 68 C LEU A 8 8.487 2.105 -4.111 1.00 0.00 C ATOM 69 O LEU A 8 7.363 1.979 -4.599 1.00 0.00 O ATOM 70 CB LEU A 8 9.345 3.437 -2.175 1.00 0.00 C ATOM 71 CG LEU A 8 8.408 2.593 -1.312 1.00 0.00 C ATOM 72 CD1 LEU A 8 8.664 2.849 0.165 1.00 0.00 C ATOM 73 CD2 LEU A 8 6.956 2.884 -1.661 1.00 0.00 C ATOM 0 HA LEU A 8 9.900 3.703 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 8 10.360 3.057 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.343 4.458 -1.795 1.00 0.00 H new ATOM 0 HG LEU A 8 8.607 1.541 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.987 2.239 0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.695 2.589 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.494 3.903 0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.303 2.274 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.744 3.939 -1.486 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.780 2.648 -2.710 1.00 0.00 H new ATOM 85 N THR A 9 9.319 1.082 -3.940 1.00 0.00 N ATOM 86 CA THR A 9 8.952 -0.275 -4.326 1.00 0.00 C ATOM 87 C THR A 9 8.354 -1.038 -3.149 1.00 0.00 C ATOM 88 O THR A 9 8.688 -0.778 -1.993 1.00 0.00 O ATOM 89 CB THR A 9 10.166 -1.054 -4.865 1.00 0.00 C ATOM 90 OG1 THR A 9 9.759 -2.358 -5.295 1.00 0.00 O ATOM 91 CG2 THR A 9 11.244 -1.180 -3.799 1.00 0.00 C ATOM 0 H THR A 9 10.252 1.168 -3.537 1.00 0.00 H new ATOM 0 HA THR A 9 8.206 -0.188 -5.116 1.00 0.00 H new ATOM 0 HB THR A 9 10.577 -0.504 -5.712 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.536 -2.847 -5.638 1.00 0.00 H new ATOM 0 HG21 THR A 9 12.092 -1.734 -4.202 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.572 -0.186 -3.494 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.842 -1.710 -2.936 1.00 0.00 H new ATOM 99 N VAL A 10 7.468 -1.982 -3.450 1.00 0.00 N ATOM 100 CA VAL A 10 6.824 -2.784 -2.417 1.00 0.00 C ATOM 101 C VAL A 10 7.833 -3.241 -1.369 1.00 0.00 C ATOM 102 O VAL A 10 7.529 -3.286 -0.178 1.00 0.00 O ATOM 103 CB VAL A 10 6.129 -4.020 -3.018 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.599 -4.924 -1.915 1.00 0.00 C ATOM 105 CG2 VAL A 10 5.009 -3.598 -3.957 1.00 0.00 C ATOM 0 H VAL A 10 7.180 -2.210 -4.401 1.00 0.00 H new ATOM 0 HA VAL A 10 6.074 -2.150 -1.944 1.00 0.00 H new ATOM 0 HB VAL A 10 6.863 -4.583 -3.595 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.111 -5.792 -2.359 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.426 -5.254 -1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.879 -4.374 -1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.529 -4.484 -4.372 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.274 -3.012 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.421 -2.995 -4.767 1.00 0.00 H new ATOM 115 N GLY A 11 9.036 -3.580 -1.821 1.00 0.00 N ATOM 116 CA GLY A 11 10.072 -4.029 -0.909 1.00 0.00 C ATOM 117 C GLY A 11 10.519 -2.938 0.043 1.00 0.00 C ATOM 118 O GLY A 11 10.708 -3.184 1.235 1.00 0.00 O ATOM 0 H GLY A 11 9.312 -3.552 -2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.703 -4.879 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.930 -4.380 -1.483 1.00 0.00 H new ATOM 122 N ASP A 12 10.690 -1.730 -0.482 1.00 0.00 N ATOM 123 CA ASP A 12 11.118 -0.597 0.330 1.00 0.00 C ATOM 124 C ASP A 12 10.141 -0.348 1.474 1.00 0.00 C ATOM 125 O ASP A 12 10.517 -0.392 2.645 1.00 0.00 O ATOM 126 CB ASP A 12 11.242 0.659 -0.534 1.00 0.00 C ATOM 127 CG ASP A 12 12.576 0.740 -1.250 1.00 0.00 C ATOM 128 OD1 ASP A 12 13.074 -0.314 -1.697 1.00 0.00 O ATOM 129 OD2 ASP A 12 13.122 1.858 -1.363 1.00 0.00 O ATOM 0 H ASP A 12 10.539 -1.510 -1.466 1.00 0.00 H new ATOM 0 HA ASP A 12 12.093 -0.834 0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.437 0.672 -1.269 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.115 1.542 0.093 1.00 0.00 H new ATOM 134 N TRP A 13 8.886 -0.085 1.127 1.00 0.00 N ATOM 135 CA TRP A 13 7.854 0.172 2.125 1.00 0.00 C ATOM 136 C TRP A 13 7.775 -0.969 3.132 1.00 0.00 C ATOM 137 O TRP A 13 7.835 -0.748 4.342 1.00 0.00 O ATOM 138 CB TRP A 13 6.497 0.366 1.447 1.00 0.00 C ATOM 139 CG TRP A 13 5.367 -0.289 2.182 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.860 0.073 3.398 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.606 -1.422 1.750 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.830 -0.767 3.746 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.654 -1.692 2.752 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.636 -2.234 0.613 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.742 -2.739 2.649 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.730 -3.273 0.512 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.793 -3.518 1.525 1.00 0.00 C ATOM 0 H TRP A 13 8.559 -0.044 0.162 1.00 0.00 H new ATOM 0 HA TRP A 13 8.119 1.085 2.659 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.293 1.433 1.358 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.544 -0.036 0.435 1.00 0.00 H new ATOM 0 HD1 TRP A 13 5.216 0.898 3.997 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.284 -0.711 4.606 1.00 0.00 H new ATOM 0 HE3 TRP A 13 5.354 -2.053 -0.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.020 -2.930 3.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.744 -3.907 -0.362 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.098 -4.337 1.417 1.00 0.00 H new ATOM 158 N LEU A 14 7.640 -2.191 2.627 1.00 0.00 N ATOM 159 CA LEU A 14 7.552 -3.368 3.484 1.00 0.00 C ATOM 160 C LEU A 14 8.751 -3.447 4.423 1.00 0.00 C ATOM 161 O LEU A 14 8.594 -3.568 5.638 1.00 0.00 O ATOM 162 CB LEU A 14 7.471 -4.638 2.633 1.00 0.00 C ATOM 163 CG LEU A 14 6.089 -4.941 2.054 1.00 0.00 C ATOM 164 CD1 LEU A 14 6.180 -6.026 0.993 1.00 0.00 C ATOM 165 CD2 LEU A 14 5.127 -5.353 3.159 1.00 0.00 C ATOM 0 H LEU A 14 7.589 -2.392 1.628 1.00 0.00 H new ATOM 0 HA LEU A 14 6.647 -3.283 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.182 -4.552 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.787 -5.486 3.241 1.00 0.00 H new ATOM 0 HG LEU A 14 5.706 -4.035 1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.186 -6.228 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.835 -5.693 0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.584 -6.936 1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.148 -5.565 2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.506 -6.246 3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.037 -4.544 3.884 1.00 0.00 H new ATOM 177 N ASP A 15 9.948 -3.378 3.852 1.00 0.00 N ATOM 178 CA ASP A 15 11.175 -3.441 4.638 1.00 0.00 C ATOM 179 C ASP A 15 11.073 -2.555 5.876 1.00 0.00 C ATOM 180 O ASP A 15 11.476 -2.951 6.970 1.00 0.00 O ATOM 181 CB ASP A 15 12.373 -3.015 3.788 1.00 0.00 C ATOM 182 CG ASP A 15 13.689 -3.518 4.348 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.664 -4.467 5.160 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.743 -2.964 3.974 1.00 0.00 O ATOM 0 H ASP A 15 10.095 -3.278 2.848 1.00 0.00 H new ATOM 0 HA ASP A 15 11.318 -4.472 4.962 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.246 -3.391 2.773 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.401 -1.927 3.724 1.00 0.00 H new ATOM 189 N SER A 16 10.533 -1.354 5.696 1.00 0.00 N ATOM 190 CA SER A 16 10.383 -0.410 6.797 1.00 0.00 C ATOM 191 C SER A 16 9.690 -1.069 7.986 1.00 0.00 C ATOM 192 O SER A 16 10.126 -0.927 9.129 1.00 0.00 O ATOM 193 CB SER A 16 9.587 0.814 6.342 1.00 0.00 C ATOM 194 OG SER A 16 9.413 1.734 7.406 1.00 0.00 O ATOM 0 H SER A 16 10.192 -1.012 4.798 1.00 0.00 H new ATOM 0 HA SER A 16 11.378 -0.092 7.109 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.105 1.302 5.516 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.613 0.499 5.966 1.00 0.00 H new ATOM 0 HG SER A 16 8.903 2.508 7.089 1.00 0.00 H new ATOM 200 N ILE A 17 8.608 -1.788 7.708 1.00 0.00 N ATOM 201 CA ILE A 17 7.854 -2.469 8.754 1.00 0.00 C ATOM 202 C ILE A 17 8.375 -3.885 8.972 1.00 0.00 C ATOM 203 O ILE A 17 7.716 -4.709 9.608 1.00 0.00 O ATOM 204 CB ILE A 17 6.353 -2.533 8.415 1.00 0.00 C ATOM 205 CG1 ILE A 17 6.133 -3.317 7.120 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.777 -1.130 8.296 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.674 -3.518 6.777 1.00 0.00 C ATOM 0 H ILE A 17 8.234 -1.914 6.768 1.00 0.00 H new ATOM 0 HA ILE A 17 7.987 -1.890 9.668 1.00 0.00 H new ATOM 0 HB ILE A 17 5.835 -3.050 9.223 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.622 -2.792 6.299 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.615 -4.291 7.208 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.716 -1.192 8.056 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.905 -0.603 9.241 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.297 -0.589 7.505 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.593 -4.081 5.847 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.184 -4.070 7.579 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.192 -2.548 6.657 1.00 0.00 H new ATOM 219 N ARG A 18 9.563 -4.162 8.444 1.00 0.00 N ATOM 220 CA ARG A 18 10.173 -5.478 8.582 1.00 0.00 C ATOM 221 C ARG A 18 9.322 -6.546 7.901 1.00 0.00 C ATOM 222 O ARG A 18 9.242 -7.682 8.368 1.00 0.00 O ATOM 223 CB ARG A 18 10.359 -5.825 10.060 1.00 0.00 C ATOM 224 CG ARG A 18 11.368 -4.939 10.771 1.00 0.00 C ATOM 225 CD ARG A 18 12.790 -5.245 10.327 1.00 0.00 C ATOM 226 NE ARG A 18 13.711 -4.160 10.655 1.00 0.00 N ATOM 227 CZ ARG A 18 14.852 -3.944 10.009 1.00 0.00 C ATOM 228 NH1 ARG A 18 15.209 -4.733 9.005 1.00 0.00 N ATOM 229 NH2 ARG A 18 15.637 -2.936 10.367 1.00 0.00 N ATOM 0 H ARG A 18 10.122 -3.492 7.916 1.00 0.00 H new ATOM 0 HA ARG A 18 11.149 -5.451 8.097 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.397 -5.745 10.567 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.678 -6.864 10.143 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.140 -3.892 10.569 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.284 -5.082 11.848 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.129 -6.165 10.804 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.804 -5.420 9.251 1.00 0.00 H new ATOM 0 HE ARG A 18 13.465 -3.534 11.422 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.607 -5.508 8.727 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.085 -4.565 8.511 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.365 -2.327 11.138 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.513 -2.771 9.871 1.00 0.00 H new ATOM 243 N MET A 19 8.687 -6.173 6.794 1.00 0.00 N ATOM 244 CA MET A 19 7.843 -7.099 6.049 1.00 0.00 C ATOM 245 C MET A 19 8.357 -7.277 4.624 1.00 0.00 C ATOM 246 O MET A 19 7.780 -8.024 3.835 1.00 0.00 O ATOM 247 CB MET A 19 6.398 -6.597 6.023 1.00 0.00 C ATOM 248 CG MET A 19 5.742 -6.563 7.394 1.00 0.00 C ATOM 249 SD MET A 19 5.226 -8.196 7.958 1.00 0.00 S ATOM 250 CE MET A 19 6.351 -8.453 9.327 1.00 0.00 C ATOM 0 H MET A 19 8.741 -5.236 6.394 1.00 0.00 H new ATOM 0 HA MET A 19 7.876 -8.066 6.552 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.378 -5.595 5.595 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.811 -7.237 5.364 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.439 -6.137 8.116 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.875 -5.903 7.361 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.183 -9.078 9.002 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.732 -7.491 9.670 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.824 -8.946 10.144 1.00 0.00 H new ATOM 260 N GLY A 20 9.445 -6.584 4.301 1.00 0.00 N ATOM 261 CA GLY A 20 10.017 -6.679 2.971 1.00 0.00 C ATOM 262 C GLY A 20 10.274 -8.113 2.552 1.00 0.00 C ATOM 263 O GLY A 20 10.453 -8.398 1.368 1.00 0.00 O ATOM 0 H GLY A 20 9.940 -5.959 4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.343 -6.210 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.953 -6.121 2.941 1.00 0.00 H new ATOM 267 N ARG A 21 10.295 -9.018 3.525 1.00 0.00 N ATOM 268 CA ARG A 21 10.535 -10.430 3.251 1.00 0.00 C ATOM 269 C ARG A 21 9.389 -11.029 2.441 1.00 0.00 C ATOM 270 O ARG A 21 9.551 -12.060 1.787 1.00 0.00 O ATOM 271 CB ARG A 21 10.708 -11.203 4.560 1.00 0.00 C ATOM 272 CG ARG A 21 9.399 -11.480 5.281 1.00 0.00 C ATOM 273 CD ARG A 21 9.637 -12.116 6.642 1.00 0.00 C ATOM 274 NE ARG A 21 10.224 -11.175 7.591 1.00 0.00 N ATOM 275 CZ ARG A 21 10.932 -11.546 8.652 1.00 0.00 C ATOM 276 NH1 ARG A 21 11.140 -12.833 8.897 1.00 0.00 N ATOM 277 NH2 ARG A 21 11.434 -10.630 9.470 1.00 0.00 N ATOM 0 H ARG A 21 10.149 -8.799 4.510 1.00 0.00 H new ATOM 0 HA ARG A 21 11.451 -10.510 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.205 -12.150 4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.365 -10.638 5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.846 -10.549 5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.780 -12.140 4.673 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.692 -12.488 7.038 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.297 -12.976 6.530 1.00 0.00 H new ATOM 0 HE ARG A 21 10.083 -10.178 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.756 -13.540 8.270 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.684 -13.116 9.712 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.276 -9.639 9.285 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.977 -10.916 10.284 1.00 0.00 H new ATOM 291 N TYR A 22 8.233 -10.377 2.491 1.00 0.00 N ATOM 292 CA TYR A 22 7.059 -10.848 1.764 1.00 0.00 C ATOM 293 C TYR A 22 6.975 -10.198 0.387 1.00 0.00 C ATOM 294 O TYR A 22 6.199 -10.626 -0.468 1.00 0.00 O ATOM 295 CB TYR A 22 5.788 -10.549 2.560 1.00 0.00 C ATOM 296 CG TYR A 22 5.620 -11.421 3.784 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.527 -12.803 3.669 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.554 -10.864 5.055 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.373 -13.604 4.783 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.402 -11.657 6.175 1.00 0.00 C ATOM 301 CZ TYR A 22 5.312 -13.027 6.035 1.00 0.00 C ATOM 302 OH TYR A 22 5.158 -13.820 7.148 1.00 0.00 O ATOM 0 H TYR A 22 8.083 -9.522 3.026 1.00 0.00 H new ATOM 0 HA TYR A 22 7.152 -11.926 1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.800 -9.504 2.868 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.923 -10.680 1.910 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.576 -13.258 2.691 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.623 -9.792 5.169 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.301 -14.676 4.675 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.354 -11.207 7.156 1.00 0.00 H new ATOM 0 HH TYR A 22 5.569 -14.695 6.986 1.00 0.00 H new ATOM 312 N ARG A 23 7.780 -9.161 0.178 1.00 0.00 N ATOM 313 CA ARG A 23 7.797 -8.451 -1.095 1.00 0.00 C ATOM 314 C ARG A 23 7.550 -9.410 -2.256 1.00 0.00 C ATOM 315 O ARG A 23 6.569 -9.275 -2.988 1.00 0.00 O ATOM 316 CB ARG A 23 9.136 -7.736 -1.286 1.00 0.00 C ATOM 317 CG ARG A 23 9.151 -6.777 -2.466 1.00 0.00 C ATOM 318 CD ARG A 23 10.535 -6.684 -3.089 1.00 0.00 C ATOM 319 NE ARG A 23 10.499 -6.062 -4.410 1.00 0.00 N ATOM 320 CZ ARG A 23 10.219 -6.725 -5.527 1.00 0.00 C ATOM 321 NH1 ARG A 23 9.952 -8.022 -5.483 1.00 0.00 N ATOM 322 NH2 ARG A 23 10.206 -6.089 -6.692 1.00 0.00 N ATOM 0 H ARG A 23 8.429 -8.794 0.874 1.00 0.00 H new ATOM 0 HA ARG A 23 6.996 -7.711 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.377 -7.184 -0.377 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.920 -8.481 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.434 -7.110 -3.217 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.831 -5.788 -2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.189 -6.108 -2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.964 -7.683 -3.170 1.00 0.00 H new ATOM 0 HE ARG A 23 10.700 -5.064 -4.479 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.961 -8.515 -4.590 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.737 -8.528 -6.342 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.411 -5.091 -6.730 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.991 -6.599 -7.549 1.00 0.00 H new ATOM 336 N ASP A 24 8.446 -10.377 -2.418 1.00 0.00 N ATOM 337 CA ASP A 24 8.325 -11.359 -3.490 1.00 0.00 C ATOM 338 C ASP A 24 6.878 -11.814 -3.649 1.00 0.00 C ATOM 339 O ASP A 24 6.388 -11.982 -4.766 1.00 0.00 O ATOM 340 CB ASP A 24 9.224 -12.565 -3.209 1.00 0.00 C ATOM 341 CG ASP A 24 9.759 -13.195 -4.480 1.00 0.00 C ATOM 342 OD1 ASP A 24 10.258 -12.449 -5.348 1.00 0.00 O ATOM 343 OD2 ASP A 24 9.681 -14.435 -4.605 1.00 0.00 O ATOM 0 H ASP A 24 9.264 -10.502 -1.821 1.00 0.00 H new ATOM 0 HA ASP A 24 8.643 -10.887 -4.420 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.059 -12.254 -2.581 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.662 -13.310 -2.646 1.00 0.00 H new ATOM 348 N HIS A 25 6.198 -12.014 -2.524 1.00 0.00 N ATOM 349 CA HIS A 25 4.806 -12.450 -2.539 1.00 0.00 C ATOM 350 C HIS A 25 3.938 -11.472 -3.324 1.00 0.00 C ATOM 351 O HIS A 25 3.325 -11.837 -4.327 1.00 0.00 O ATOM 352 CB HIS A 25 4.278 -12.587 -1.111 1.00 0.00 C ATOM 353 CG HIS A 25 5.075 -13.531 -0.265 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.541 -14.671 0.299 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.375 -13.501 0.111 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.477 -15.299 0.987 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.600 -14.611 0.888 1.00 0.00 N ATOM 0 H HIS A 25 6.588 -11.881 -1.591 1.00 0.00 H new ATOM 0 HA HIS A 25 4.761 -13.422 -3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.273 -11.605 -0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.244 -12.929 -1.146 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.574 -14.981 0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.100 -12.745 -0.151 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.346 -16.219 1.537 1.00 0.00 H new ATOM 366 N PHE A 26 3.891 -10.227 -2.860 1.00 0.00 N ATOM 367 CA PHE A 26 3.097 -9.196 -3.518 1.00 0.00 C ATOM 368 C PHE A 26 3.296 -9.238 -5.030 1.00 0.00 C ATOM 369 O PHE A 26 2.331 -9.254 -5.794 1.00 0.00 O ATOM 370 CB PHE A 26 3.472 -7.813 -2.981 1.00 0.00 C ATOM 371 CG PHE A 26 2.762 -7.453 -1.707 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.304 -7.790 -0.477 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.554 -6.776 -1.739 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.654 -7.459 0.697 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.900 -6.442 -0.568 1.00 0.00 C ATOM 376 CZ PHE A 26 1.450 -6.785 0.651 1.00 0.00 C ATOM 0 H PHE A 26 4.393 -9.908 -2.031 1.00 0.00 H new ATOM 0 HA PHE A 26 2.046 -9.389 -3.302 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.548 -7.777 -2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.244 -7.063 -3.739 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.245 -8.318 -0.435 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.118 -6.506 -2.690 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.087 -7.727 1.649 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.041 -5.913 -0.607 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.939 -6.527 1.567 1.00 0.00 H new ATOM 386 N ALA A 27 4.555 -9.255 -5.455 1.00 0.00 N ATOM 387 CA ALA A 27 4.882 -9.296 -6.875 1.00 0.00 C ATOM 388 C ALA A 27 4.211 -10.482 -7.558 1.00 0.00 C ATOM 389 O ALA A 27 3.862 -10.416 -8.737 1.00 0.00 O ATOM 390 CB ALA A 27 6.390 -9.357 -7.068 1.00 0.00 C ATOM 0 H ALA A 27 5.366 -9.241 -4.836 1.00 0.00 H new ATOM 0 HA ALA A 27 4.505 -8.383 -7.336 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.620 -9.387 -8.133 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.850 -8.475 -6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.782 -10.253 -6.587 1.00 0.00 H new ATOM 396 N ALA A 28 4.033 -11.567 -6.811 1.00 0.00 N ATOM 397 CA ALA A 28 3.402 -12.768 -7.345 1.00 0.00 C ATOM 398 C ALA A 28 1.890 -12.598 -7.439 1.00 0.00 C ATOM 399 O ALA A 28 1.255 -13.097 -8.367 1.00 0.00 O ATOM 400 CB ALA A 28 3.747 -13.973 -6.483 1.00 0.00 C ATOM 0 H ALA A 28 4.317 -11.639 -5.834 1.00 0.00 H new ATOM 0 HA ALA A 28 3.786 -12.933 -8.352 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.269 -14.863 -6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.828 -14.114 -6.471 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.392 -13.807 -5.466 1.00 0.00 H new ATOM 406 N GLY A 29 1.317 -11.890 -6.470 1.00 0.00 N ATOM 407 CA GLY A 29 -0.117 -11.668 -6.462 1.00 0.00 C ATOM 408 C GLY A 29 -0.539 -10.569 -7.417 1.00 0.00 C ATOM 409 O GLY A 29 -1.708 -10.187 -7.457 1.00 0.00 O ATOM 0 H GLY A 29 1.821 -11.466 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.626 -12.594 -6.730 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.436 -11.410 -5.452 1.00 0.00 H new ATOM 413 N GLY A 30 0.416 -10.058 -8.188 1.00 0.00 N ATOM 414 CA GLY A 30 0.117 -9.000 -9.135 1.00 0.00 C ATOM 415 C GLY A 30 0.339 -7.619 -8.550 1.00 0.00 C ATOM 416 O GLY A 30 -0.197 -6.631 -9.053 1.00 0.00 O ATOM 0 H GLY A 30 1.391 -10.358 -8.174 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.742 -9.121 -10.020 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.919 -9.091 -9.461 1.00 0.00 H new ATOM 420 N TYR A 31 1.129 -7.549 -7.485 1.00 0.00 N ATOM 421 CA TYR A 31 1.417 -6.279 -6.828 1.00 0.00 C ATOM 422 C TYR A 31 2.918 -6.008 -6.801 1.00 0.00 C ATOM 423 O TYR A 31 3.659 -6.631 -6.042 1.00 0.00 O ATOM 424 CB TYR A 31 0.862 -6.281 -5.403 1.00 0.00 C ATOM 425 CG TYR A 31 -0.582 -6.722 -5.316 1.00 0.00 C ATOM 426 CD1 TYR A 31 -0.918 -8.070 -5.318 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.609 -5.791 -5.229 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.236 -8.478 -5.239 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.929 -6.189 -5.149 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.238 -7.533 -5.154 1.00 0.00 C ATOM 431 OH TYR A 31 -4.551 -7.935 -5.074 1.00 0.00 O ATOM 0 H TYR A 31 1.582 -8.357 -7.058 1.00 0.00 H new ATOM 0 HA TYR A 31 0.933 -5.486 -7.398 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.472 -6.940 -4.785 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.953 -5.278 -4.985 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.136 -8.812 -5.382 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.371 -4.738 -5.224 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.480 -9.530 -5.244 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.715 -5.452 -5.083 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.588 -8.889 -4.851 1.00 0.00 H new ATOM 441 N SER A 32 3.358 -5.072 -7.637 1.00 0.00 N ATOM 442 CA SER A 32 4.771 -4.719 -7.712 1.00 0.00 C ATOM 443 C SER A 32 4.994 -3.274 -7.274 1.00 0.00 C ATOM 444 O SER A 32 6.129 -2.845 -7.067 1.00 0.00 O ATOM 445 CB SER A 32 5.293 -4.918 -9.137 1.00 0.00 C ATOM 446 OG SER A 32 4.597 -4.092 -10.055 1.00 0.00 O ATOM 0 H SER A 32 2.757 -4.545 -8.271 1.00 0.00 H new ATOM 0 HA SER A 32 5.320 -5.374 -7.036 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.358 -4.690 -9.173 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.181 -5.963 -9.426 1.00 0.00 H new ATOM 0 HG SER A 32 4.950 -4.236 -10.958 1.00 0.00 H new ATOM 452 N SER A 33 3.902 -2.530 -7.135 1.00 0.00 N ATOM 453 CA SER A 33 3.976 -1.132 -6.725 1.00 0.00 C ATOM 454 C SER A 33 3.046 -0.861 -5.547 1.00 0.00 C ATOM 455 O SER A 33 2.271 -1.727 -5.141 1.00 0.00 O ATOM 456 CB SER A 33 3.616 -0.215 -7.895 1.00 0.00 C ATOM 457 OG SER A 33 4.010 -0.787 -9.131 1.00 0.00 O ATOM 0 H SER A 33 2.955 -2.871 -7.300 1.00 0.00 H new ATOM 0 HA SER A 33 5.000 -0.925 -6.412 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.541 -0.033 -7.901 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.103 0.752 -7.767 1.00 0.00 H new ATOM 0 HG SER A 33 3.234 -1.203 -9.561 1.00 0.00 H new ATOM 463 N LEU A 34 3.129 0.348 -5.001 1.00 0.00 N ATOM 464 CA LEU A 34 2.295 0.735 -3.869 1.00 0.00 C ATOM 465 C LEU A 34 0.858 0.988 -4.313 1.00 0.00 C ATOM 466 O LEU A 34 -0.091 0.572 -3.650 1.00 0.00 O ATOM 467 CB LEU A 34 2.862 1.987 -3.196 1.00 0.00 C ATOM 468 CG LEU A 34 4.122 1.758 -2.361 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.777 1.686 -0.882 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.833 0.489 -2.806 1.00 0.00 C ATOM 0 H LEU A 34 3.765 1.077 -5.324 1.00 0.00 H new ATOM 0 HA LEU A 34 2.295 -0.086 -3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.084 2.726 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.092 2.416 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 34 4.795 2.602 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.686 1.523 -0.304 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.312 2.622 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.085 0.862 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.728 0.342 -2.201 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.166 -0.364 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.115 0.579 -3.855 1.00 0.00 H new ATOM 482 N GLY A 35 0.706 1.676 -5.441 1.00 0.00 N ATOM 483 CA GLY A 35 -0.618 1.974 -5.955 1.00 0.00 C ATOM 484 C GLY A 35 -1.559 0.791 -5.855 1.00 0.00 C ATOM 485 O GLY A 35 -2.671 0.915 -5.341 1.00 0.00 O ATOM 0 H GLY A 35 1.476 2.032 -6.008 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.037 2.815 -5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.538 2.284 -6.997 1.00 0.00 H new ATOM 489 N MET A 36 -1.114 -0.361 -6.347 1.00 0.00 N ATOM 490 CA MET A 36 -1.926 -1.572 -6.311 1.00 0.00 C ATOM 491 C MET A 36 -2.009 -2.128 -4.893 1.00 0.00 C ATOM 492 O MET A 36 -3.009 -2.735 -4.511 1.00 0.00 O ATOM 493 CB MET A 36 -1.345 -2.629 -7.252 1.00 0.00 C ATOM 494 CG MET A 36 0.160 -2.522 -7.432 1.00 0.00 C ATOM 495 SD MET A 36 0.620 -1.502 -8.846 1.00 0.00 S ATOM 496 CE MET A 36 -0.313 -2.295 -10.154 1.00 0.00 C ATOM 0 H MET A 36 -0.196 -0.481 -6.775 1.00 0.00 H new ATOM 0 HA MET A 36 -2.932 -1.315 -6.642 1.00 0.00 H new ATOM 0 HB2 MET A 36 -1.587 -3.619 -6.866 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.826 -2.540 -8.226 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.601 -2.103 -6.528 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.579 -3.520 -7.558 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.249 -2.241 -11.086 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.487 -3.340 -9.895 1.00 0.00 H new ATOM 0 HE3 MET A 36 -1.270 -1.788 -10.277 1.00 0.00 H new ATOM 506 N VAL A 37 -0.951 -1.916 -4.116 1.00 0.00 N ATOM 507 CA VAL A 37 -0.905 -2.396 -2.740 1.00 0.00 C ATOM 508 C VAL A 37 -1.829 -1.580 -1.842 1.00 0.00 C ATOM 509 O VAL A 37 -2.307 -2.068 -0.818 1.00 0.00 O ATOM 510 CB VAL A 37 0.525 -2.338 -2.173 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.500 -2.383 -0.652 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.367 -3.474 -2.734 1.00 0.00 C ATOM 0 H VAL A 37 -0.115 -1.415 -4.416 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.240 -3.433 -2.755 1.00 0.00 H new ATOM 0 HB VAL A 37 0.979 -1.395 -2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.520 -2.341 -0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.065 -1.532 -0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.027 -3.308 -0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.375 -3.417 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.917 -4.429 -2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.413 -3.391 -3.820 1.00 0.00 H new ATOM 522 N LEU A 38 -2.078 -0.335 -2.234 1.00 0.00 N ATOM 523 CA LEU A 38 -2.946 0.550 -1.466 1.00 0.00 C ATOM 524 C LEU A 38 -4.411 0.166 -1.646 1.00 0.00 C ATOM 525 O LEU A 38 -5.250 0.458 -0.794 1.00 0.00 O ATOM 526 CB LEU A 38 -2.731 2.004 -1.890 1.00 0.00 C ATOM 527 CG LEU A 38 -1.672 2.762 -1.090 1.00 0.00 C ATOM 528 CD1 LEU A 38 -0.442 1.895 -0.874 1.00 0.00 C ATOM 529 CD2 LEU A 38 -1.296 4.056 -1.795 1.00 0.00 C ATOM 0 H LEU A 38 -1.691 0.084 -3.079 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.689 0.445 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.450 2.022 -2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.679 2.535 -1.804 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.091 3.011 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.300 2.452 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.722 0.996 -0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.021 1.614 -1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.541 4.582 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.897 3.829 -2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.180 4.685 -1.896 1.00 0.00 H new ATOM 541 N ARG A 39 -4.711 -0.490 -2.762 1.00 0.00 N ATOM 542 CA ARG A 39 -6.075 -0.913 -3.056 1.00 0.00 C ATOM 543 C ARG A 39 -6.291 -2.370 -2.657 1.00 0.00 C ATOM 544 O ARG A 39 -7.237 -3.014 -3.109 1.00 0.00 O ATOM 545 CB ARG A 39 -6.379 -0.730 -4.544 1.00 0.00 C ATOM 546 CG ARG A 39 -5.525 -1.601 -5.451 1.00 0.00 C ATOM 547 CD ARG A 39 -5.923 -1.444 -6.911 1.00 0.00 C ATOM 548 NE ARG A 39 -5.217 -0.339 -7.555 1.00 0.00 N ATOM 549 CZ ARG A 39 -5.625 0.924 -7.503 1.00 0.00 C ATOM 550 NH1 ARG A 39 -6.728 1.241 -6.841 1.00 0.00 N ATOM 551 NH2 ARG A 39 -4.927 1.873 -8.115 1.00 0.00 N ATOM 0 H ARG A 39 -4.028 -0.740 -3.477 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.755 -0.291 -2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.430 -0.956 -4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.228 0.316 -4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.475 -1.336 -5.329 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.627 -2.645 -5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.712 -2.370 -7.446 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.998 -1.275 -6.978 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.364 -0.549 -8.073 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.266 0.514 -6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.039 2.212 -6.803 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.077 1.632 -8.625 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.240 2.843 -8.075 1.00 0.00 H new ATOM 565 N MET A 40 -5.406 -2.883 -1.808 1.00 0.00 N ATOM 566 CA MET A 40 -5.500 -4.263 -1.348 1.00 0.00 C ATOM 567 C MET A 40 -6.222 -4.341 -0.006 1.00 0.00 C ATOM 568 O MET A 40 -6.641 -3.323 0.543 1.00 0.00 O ATOM 569 CB MET A 40 -4.105 -4.879 -1.227 1.00 0.00 C ATOM 570 CG MET A 40 -3.579 -5.454 -2.532 1.00 0.00 C ATOM 571 SD MET A 40 -1.965 -6.235 -2.347 1.00 0.00 S ATOM 572 CE MET A 40 -2.393 -7.667 -1.361 1.00 0.00 C ATOM 0 H MET A 40 -4.616 -2.364 -1.425 1.00 0.00 H new ATOM 0 HA MET A 40 -6.075 -4.826 -2.083 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.411 -4.119 -0.869 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.129 -5.668 -0.475 1.00 0.00 H new ATOM 0 HG2 MET A 40 -4.290 -6.186 -2.915 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.510 -4.658 -3.273 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.573 -7.900 -0.682 1.00 0.00 H new ATOM 0 HE2 MET A 40 -3.293 -7.455 -0.783 1.00 0.00 H new ATOM 0 HE3 MET A 40 -2.575 -8.519 -2.016 1.00 0.00 H new ATOM 582 N ASN A 41 -6.363 -5.555 0.515 1.00 0.00 N ATOM 583 CA ASN A 41 -7.035 -5.765 1.792 1.00 0.00 C ATOM 584 C ASN A 41 -6.810 -7.187 2.298 1.00 0.00 C ATOM 585 O ASN A 41 -6.398 -8.067 1.543 1.00 0.00 O ATOM 586 CB ASN A 41 -8.534 -5.492 1.655 1.00 0.00 C ATOM 587 CG ASN A 41 -9.049 -5.783 0.259 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.793 -5.027 -0.679 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.779 -6.883 0.115 1.00 0.00 N ATOM 0 H ASN A 41 -6.021 -6.408 0.073 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.611 -5.069 2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -9.079 -6.102 2.375 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.735 -4.450 1.904 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.153 -7.131 -0.801 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.966 -7.480 0.921 1.00 0.00 H new ATOM 596 N ALA A 42 -7.084 -7.404 3.580 1.00 0.00 N ATOM 597 CA ALA A 42 -6.914 -8.718 4.186 1.00 0.00 C ATOM 598 C ALA A 42 -7.203 -9.828 3.181 1.00 0.00 C ATOM 599 O ALA A 42 -6.569 -10.882 3.207 1.00 0.00 O ATOM 600 CB ALA A 42 -7.816 -8.859 5.404 1.00 0.00 C ATOM 0 H ALA A 42 -7.425 -6.686 4.219 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.876 -8.812 4.503 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.678 -9.846 5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.560 -8.094 6.137 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.856 -8.739 5.102 1.00 0.00 H new ATOM 606 N GLN A 43 -8.165 -9.583 2.297 1.00 0.00 N ATOM 607 CA GLN A 43 -8.538 -10.563 1.284 1.00 0.00 C ATOM 608 C GLN A 43 -7.383 -10.817 0.320 1.00 0.00 C ATOM 609 O GLN A 43 -6.978 -11.960 0.110 1.00 0.00 O ATOM 610 CB GLN A 43 -9.768 -10.084 0.509 1.00 0.00 C ATOM 611 CG GLN A 43 -10.997 -9.888 1.381 1.00 0.00 C ATOM 612 CD GLN A 43 -11.425 -11.163 2.083 1.00 0.00 C ATOM 613 OE1 GLN A 43 -11.960 -12.079 1.458 1.00 0.00 O ATOM 614 NE2 GLN A 43 -11.190 -11.227 3.388 1.00 0.00 N ATOM 0 H GLN A 43 -8.700 -8.715 2.262 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.777 -11.498 1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.531 -9.143 0.013 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.999 -10.807 -0.273 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -10.790 -9.120 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.820 -9.523 0.766 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.744 -10.443 3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.455 -12.060 3.914 1.00 0.00 H new ATOM 623 N ASP A 44 -6.858 -9.745 -0.261 1.00 0.00 N ATOM 624 CA ASP A 44 -5.749 -9.851 -1.202 1.00 0.00 C ATOM 625 C ASP A 44 -4.468 -10.269 -0.487 1.00 0.00 C ATOM 626 O ASP A 44 -3.869 -11.295 -0.812 1.00 0.00 O ATOM 627 CB ASP A 44 -5.534 -8.520 -1.923 1.00 0.00 C ATOM 628 CG ASP A 44 -6.519 -8.310 -3.057 1.00 0.00 C ATOM 629 OD1 ASP A 44 -6.938 -9.312 -3.672 1.00 0.00 O ATOM 630 OD2 ASP A 44 -6.871 -7.143 -3.327 1.00 0.00 O ATOM 0 H ASP A 44 -7.182 -8.792 -0.097 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.000 -10.616 -1.936 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.629 -7.703 -1.208 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.518 -8.483 -2.316 1.00 0.00 H new ATOM 635 N VAL A 45 -4.052 -9.467 0.489 1.00 0.00 N ATOM 636 CA VAL A 45 -2.842 -9.754 1.250 1.00 0.00 C ATOM 637 C VAL A 45 -2.784 -11.222 1.658 1.00 0.00 C ATOM 638 O VAL A 45 -1.797 -11.910 1.397 1.00 0.00 O ATOM 639 CB VAL A 45 -2.754 -8.878 2.514 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.552 -9.275 3.357 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.689 -7.405 2.137 1.00 0.00 C ATOM 0 H VAL A 45 -4.535 -8.614 0.771 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.997 -9.527 0.599 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.653 -9.038 3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.507 -8.645 4.245 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.647 -10.319 3.657 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.640 -9.146 2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.627 -6.800 3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.809 -7.226 1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.585 -7.132 1.579 1.00 0.00 H new ATOM 651 N ARG A 46 -3.848 -11.695 2.298 1.00 0.00 N ATOM 652 CA ARG A 46 -3.918 -13.082 2.742 1.00 0.00 C ATOM 653 C ARG A 46 -3.492 -14.032 1.627 1.00 0.00 C ATOM 654 O ARG A 46 -2.820 -15.033 1.874 1.00 0.00 O ATOM 655 CB ARG A 46 -5.337 -13.422 3.202 1.00 0.00 C ATOM 656 CG ARG A 46 -5.501 -14.863 3.657 1.00 0.00 C ATOM 657 CD ARG A 46 -4.995 -15.059 5.078 1.00 0.00 C ATOM 658 NE ARG A 46 -5.038 -16.460 5.486 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.117 -17.044 5.996 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.236 -16.352 6.159 1.00 0.00 N ATOM 661 NH2 ARG A 46 -6.078 -18.325 6.343 1.00 0.00 N ATOM 0 H ARG A 46 -4.673 -11.138 2.521 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.233 -13.203 3.581 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.613 -12.758 4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.031 -13.227 2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.552 -15.146 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.957 -15.523 2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.972 -14.691 5.152 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.598 -14.463 5.763 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.194 -17.021 5.373 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.271 -15.368 5.893 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.062 -16.804 6.551 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.219 -18.861 6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.907 -18.773 6.734 1.00 0.00 H new ATOM 675 N ALA A 47 -3.887 -13.711 0.400 1.00 0.00 N ATOM 676 CA ALA A 47 -3.545 -14.535 -0.753 1.00 0.00 C ATOM 677 C ALA A 47 -2.036 -14.583 -0.966 1.00 0.00 C ATOM 678 O ALA A 47 -1.488 -15.608 -1.369 1.00 0.00 O ATOM 679 CB ALA A 47 -4.240 -14.010 -2.001 1.00 0.00 C ATOM 0 H ALA A 47 -4.444 -12.886 0.178 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.890 -15.550 -0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.976 -14.634 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.320 -14.035 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.923 -12.984 -2.190 1.00 0.00 H new ATOM 685 N LEU A 48 -1.369 -13.466 -0.692 1.00 0.00 N ATOM 686 CA LEU A 48 0.078 -13.381 -0.854 1.00 0.00 C ATOM 687 C LEU A 48 0.784 -14.424 0.005 1.00 0.00 C ATOM 688 O LEU A 48 1.906 -14.832 -0.292 1.00 0.00 O ATOM 689 CB LEU A 48 0.571 -11.980 -0.485 1.00 0.00 C ATOM 690 CG LEU A 48 0.027 -10.851 -1.360 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.753 -9.548 -1.065 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.153 -11.211 -2.833 1.00 0.00 C ATOM 0 H LEU A 48 -1.807 -12.608 -0.357 1.00 0.00 H new ATOM 0 HA LEU A 48 0.314 -13.579 -1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.301 -11.778 0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.660 -11.969 -0.539 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.029 -10.715 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.352 -8.756 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.612 -9.282 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.817 -9.670 -1.268 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.239 -10.396 -3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.202 -11.375 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.414 -12.120 -3.035 1.00 0.00 H new ATOM 704 N GLY A 49 0.118 -14.852 1.073 1.00 0.00 N ATOM 705 CA GLY A 49 0.697 -15.844 1.960 1.00 0.00 C ATOM 706 C GLY A 49 0.821 -15.345 3.386 1.00 0.00 C ATOM 707 O GLY A 49 0.865 -16.139 4.326 1.00 0.00 O ATOM 0 H GLY A 49 -0.812 -14.529 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.081 -16.743 1.945 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.683 -16.126 1.590 1.00 0.00 H new ATOM 711 N ILE A 50 0.880 -14.028 3.547 1.00 0.00 N ATOM 712 CA ILE A 50 1.000 -13.425 4.869 1.00 0.00 C ATOM 713 C ILE A 50 -0.318 -13.503 5.631 1.00 0.00 C ATOM 714 O ILE A 50 -1.227 -12.704 5.406 1.00 0.00 O ATOM 715 CB ILE A 50 1.441 -11.952 4.777 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.505 -11.782 3.692 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.966 -11.472 6.122 1.00 0.00 C ATOM 718 CD1 ILE A 50 1.933 -11.462 2.329 1.00 0.00 C ATOM 0 H ILE A 50 0.847 -13.358 2.779 1.00 0.00 H new ATOM 0 HA ILE A 50 1.761 -13.991 5.406 1.00 0.00 H new ATOM 0 HB ILE A 50 0.576 -11.345 4.509 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.188 -10.985 3.986 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.093 -12.697 3.624 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.274 -10.429 6.041 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.180 -11.561 6.872 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.821 -12.081 6.417 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.745 -11.355 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.272 -12.269 2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.369 -10.531 2.381 1.00 0.00 H new ATOM 730 N THR A 51 -0.415 -14.472 6.536 1.00 0.00 N ATOM 731 CA THR A 51 -1.622 -14.655 7.333 1.00 0.00 C ATOM 732 C THR A 51 -1.342 -14.429 8.814 1.00 0.00 C ATOM 733 O THR A 51 -2.244 -14.095 9.582 1.00 0.00 O ATOM 734 CB THR A 51 -2.212 -16.065 7.143 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.655 -16.963 8.110 1.00 0.00 O ATOM 736 CG2 THR A 51 -1.932 -16.585 5.741 1.00 0.00 C ATOM 0 H THR A 51 0.328 -15.142 6.735 1.00 0.00 H new ATOM 0 HA THR A 51 -2.345 -13.917 6.986 1.00 0.00 H new ATOM 0 HB THR A 51 -3.291 -16.005 7.282 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.036 -17.857 7.984 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.358 -17.582 5.631 1.00 0.00 H new ATOM 0 HG22 THR A 51 -2.382 -15.915 5.008 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.855 -16.631 5.578 1.00 0.00 H new ATOM 744 N LEU A 52 -0.087 -14.611 9.209 1.00 0.00 N ATOM 745 CA LEU A 52 0.312 -14.426 10.600 1.00 0.00 C ATOM 746 C LEU A 52 -0.172 -13.080 11.130 1.00 0.00 C ATOM 747 O LEU A 52 0.327 -12.028 10.731 1.00 0.00 O ATOM 748 CB LEU A 52 1.834 -14.523 10.732 1.00 0.00 C ATOM 749 CG LEU A 52 2.397 -15.943 10.700 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.790 -16.330 9.283 1.00 0.00 C ATOM 751 CD2 LEU A 52 3.589 -16.065 11.638 1.00 0.00 C ATOM 0 H LEU A 52 0.672 -14.887 8.586 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.148 -15.216 11.193 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.291 -13.949 9.925 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.133 -14.051 11.668 1.00 0.00 H new ATOM 0 HG LEU A 52 1.621 -16.629 11.040 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.189 -17.344 9.280 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.914 -16.283 8.637 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.550 -15.640 8.915 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.977 -17.083 11.602 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.368 -15.368 11.329 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.277 -15.831 12.656 1.00 0.00 H new ATOM 763 N MET A 53 -1.147 -13.123 12.032 1.00 0.00 N ATOM 764 CA MET A 53 -1.699 -11.907 12.618 1.00 0.00 C ATOM 765 C MET A 53 -0.591 -10.913 12.951 1.00 0.00 C ATOM 766 O MET A 53 -0.706 -9.721 12.666 1.00 0.00 O ATOM 767 CB MET A 53 -2.497 -12.240 13.880 1.00 0.00 C ATOM 768 CG MET A 53 -3.396 -13.456 13.727 1.00 0.00 C ATOM 769 SD MET A 53 -4.067 -13.619 12.061 1.00 0.00 S ATOM 770 CE MET A 53 -4.734 -11.977 11.803 1.00 0.00 C ATOM 0 H MET A 53 -1.571 -13.986 12.373 1.00 0.00 H new ATOM 0 HA MET A 53 -2.365 -11.451 11.886 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.804 -12.412 14.703 1.00 0.00 H new ATOM 0 HB3 MET A 53 -3.107 -11.379 14.152 1.00 0.00 H new ATOM 0 HG2 MET A 53 -2.831 -14.354 13.976 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.217 -13.388 14.440 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.749 -12.054 11.414 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.748 -11.437 12.750 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.111 -11.440 11.088 1.00 0.00 H new ATOM 780 N GLY A 54 0.483 -11.411 13.557 1.00 0.00 N ATOM 781 CA GLY A 54 1.596 -10.552 13.919 1.00 0.00 C ATOM 782 C GLY A 54 2.122 -9.758 12.740 1.00 0.00 C ATOM 783 O GLY A 54 2.537 -8.608 12.893 1.00 0.00 O ATOM 0 H GLY A 54 0.602 -12.394 13.804 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.280 -9.865 14.704 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.401 -11.160 14.332 1.00 0.00 H new ATOM 787 N HIS A 55 2.107 -10.371 11.561 1.00 0.00 N ATOM 788 CA HIS A 55 2.588 -9.713 10.351 1.00 0.00 C ATOM 789 C HIS A 55 1.438 -9.051 9.599 1.00 0.00 C ATOM 790 O HIS A 55 1.441 -7.840 9.384 1.00 0.00 O ATOM 791 CB HIS A 55 3.294 -10.721 9.444 1.00 0.00 C ATOM 792 CG HIS A 55 4.418 -11.447 10.116 1.00 0.00 C ATOM 793 ND1 HIS A 55 5.192 -12.393 9.477 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.899 -11.361 11.378 1.00 0.00 C ATOM 795 CE1 HIS A 55 6.098 -12.859 10.317 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.942 -12.248 11.478 1.00 0.00 N ATOM 0 H HIS A 55 1.767 -11.322 11.417 1.00 0.00 H new ATOM 0 HA HIS A 55 3.299 -8.940 10.645 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.565 -11.448 9.086 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.681 -10.200 8.568 1.00 0.00 H new ATOM 0 HD1 HIS A 55 5.082 -12.687 8.507 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.531 -10.715 12.161 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.840 -13.611 10.093 1.00 0.00 H new ATOM 805 N GLN A 56 0.457 -9.855 9.201 1.00 0.00 N ATOM 806 CA GLN A 56 -0.698 -9.347 8.471 1.00 0.00 C ATOM 807 C GLN A 56 -1.098 -7.965 8.978 1.00 0.00 C ATOM 808 O GLN A 56 -1.546 -7.115 8.208 1.00 0.00 O ATOM 809 CB GLN A 56 -1.877 -10.313 8.604 1.00 0.00 C ATOM 810 CG GLN A 56 -1.948 -11.343 7.489 1.00 0.00 C ATOM 811 CD GLN A 56 -3.355 -11.859 7.259 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.171 -11.900 8.181 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.647 -12.256 6.026 1.00 0.00 N ATOM 0 H GLN A 56 0.439 -10.860 9.372 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.423 -9.263 7.420 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.806 -10.830 9.561 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.805 -9.741 8.619 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.572 -10.900 6.566 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.293 -12.180 7.731 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.940 -12.204 5.293 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.578 -12.613 5.812 1.00 0.00 H new ATOM 822 N LYS A 57 -0.932 -7.747 10.278 1.00 0.00 N ATOM 823 CA LYS A 57 -1.274 -6.469 10.889 1.00 0.00 C ATOM 824 C LYS A 57 -0.335 -5.367 10.409 1.00 0.00 C ATOM 825 O LYS A 57 -0.772 -4.268 10.069 1.00 0.00 O ATOM 826 CB LYS A 57 -1.213 -6.577 12.415 1.00 0.00 C ATOM 827 CG LYS A 57 -2.218 -7.557 12.996 1.00 0.00 C ATOM 828 CD LYS A 57 -3.534 -6.875 13.330 1.00 0.00 C ATOM 829 CE LYS A 57 -3.549 -6.368 14.764 1.00 0.00 C ATOM 830 NZ LYS A 57 -4.559 -5.291 14.961 1.00 0.00 N ATOM 0 H LYS A 57 -0.562 -8.440 10.929 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.290 -6.212 10.589 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.209 -6.882 12.709 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.387 -5.592 12.848 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.395 -8.363 12.284 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.805 -8.013 13.896 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.697 -6.042 12.646 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.356 -7.575 13.182 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.764 -7.196 15.440 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.560 -5.991 15.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.538 -4.972 15.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.339 -4.490 14.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.506 -5.657 14.735 1.00 0.00 H new ATOM 844 N LYS A 58 0.959 -5.669 10.384 1.00 0.00 N ATOM 845 CA LYS A 58 1.961 -4.707 9.942 1.00 0.00 C ATOM 846 C LYS A 58 1.690 -4.256 8.511 1.00 0.00 C ATOM 847 O LYS A 58 1.462 -3.074 8.255 1.00 0.00 O ATOM 848 CB LYS A 58 3.362 -5.316 10.040 1.00 0.00 C ATOM 849 CG LYS A 58 4.097 -4.950 11.318 1.00 0.00 C ATOM 850 CD LYS A 58 3.505 -5.660 12.524 1.00 0.00 C ATOM 851 CE LYS A 58 2.407 -4.832 13.174 1.00 0.00 C ATOM 852 NZ LYS A 58 1.759 -5.557 14.302 1.00 0.00 N ATOM 0 H LYS A 58 1.338 -6.573 10.665 1.00 0.00 H new ATOM 0 HA LYS A 58 1.904 -3.836 10.595 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.283 -6.401 9.975 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.952 -4.988 9.185 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.150 -5.212 11.221 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.050 -3.872 11.470 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.101 -6.625 12.218 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.291 -5.860 13.252 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.827 -3.894 13.538 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.655 -4.576 12.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.912 -5.037 14.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.486 -6.511 13.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.426 -5.630 15.097 1.00 0.00 H new ATOM 866 N ILE A 59 1.716 -5.206 7.582 1.00 0.00 N ATOM 867 CA ILE A 59 1.471 -4.906 6.176 1.00 0.00 C ATOM 868 C ILE A 59 0.181 -4.112 6.001 1.00 0.00 C ATOM 869 O ILE A 59 0.201 -2.968 5.548 1.00 0.00 O ATOM 870 CB ILE A 59 1.387 -6.192 5.333 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.654 -7.030 5.514 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.177 -5.850 3.865 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.564 -8.404 4.887 1.00 0.00 C ATOM 0 H ILE A 59 1.904 -6.189 7.777 1.00 0.00 H new ATOM 0 HA ILE A 59 2.313 -4.308 5.829 1.00 0.00 H new ATOM 0 HB ILE A 59 0.534 -6.778 5.675 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.499 -6.496 5.079 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.859 -7.138 6.579 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.120 -6.769 3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.249 -5.290 3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.012 -5.246 3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.497 -8.942 5.054 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.740 -8.957 5.339 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.390 -8.304 3.816 1.00 0.00 H new ATOM 885 N LEU A 60 -0.940 -4.726 6.365 1.00 0.00 N ATOM 886 CA LEU A 60 -2.240 -4.075 6.250 1.00 0.00 C ATOM 887 C LEU A 60 -2.248 -2.740 6.987 1.00 0.00 C ATOM 888 O LEU A 60 -2.488 -1.691 6.391 1.00 0.00 O ATOM 889 CB LEU A 60 -3.339 -4.984 6.805 1.00 0.00 C ATOM 890 CG LEU A 60 -3.895 -6.007 5.814 1.00 0.00 C ATOM 891 CD1 LEU A 60 -4.687 -7.081 6.542 1.00 0.00 C ATOM 892 CD2 LEU A 60 -4.762 -5.319 4.770 1.00 0.00 C ATOM 0 H LEU A 60 -0.974 -5.673 6.742 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.432 -3.887 5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.946 -5.516 7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.160 -4.361 7.160 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.057 -6.485 5.306 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.075 -7.800 5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.038 -7.594 7.252 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.517 -6.621 7.077 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.150 -6.061 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.593 -4.815 5.263 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.165 -4.587 4.226 1.00 0.00 H new ATOM 904 N GLY A 61 -1.983 -2.788 8.289 1.00 0.00 N ATOM 905 CA GLY A 61 -1.965 -1.576 9.088 1.00 0.00 C ATOM 906 C GLY A 61 -1.157 -0.468 8.441 1.00 0.00 C ATOM 907 O GLY A 61 -1.552 0.697 8.474 1.00 0.00 O ATOM 0 H GLY A 61 -1.780 -3.644 8.805 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.987 -1.232 9.244 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.550 -1.798 10.071 1.00 0.00 H new ATOM 911 N SER A 62 -0.022 -0.831 7.852 1.00 0.00 N ATOM 912 CA SER A 62 0.846 0.142 7.200 1.00 0.00 C ATOM 913 C SER A 62 0.220 0.644 5.902 1.00 0.00 C ATOM 914 O SER A 62 0.405 1.799 5.517 1.00 0.00 O ATOM 915 CB SER A 62 2.215 -0.476 6.913 1.00 0.00 C ATOM 916 OG SER A 62 2.785 -1.021 8.091 1.00 0.00 O ATOM 0 H SER A 62 0.318 -1.792 7.813 1.00 0.00 H new ATOM 0 HA SER A 62 0.972 0.989 7.874 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.114 -1.257 6.159 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.881 0.282 6.500 1.00 0.00 H new ATOM 0 HG SER A 62 2.667 -1.994 8.092 1.00 0.00 H new ATOM 922 N ILE A 63 -0.521 -0.232 5.232 1.00 0.00 N ATOM 923 CA ILE A 63 -1.175 0.122 3.979 1.00 0.00 C ATOM 924 C ILE A 63 -2.359 1.051 4.220 1.00 0.00 C ATOM 925 O ILE A 63 -2.441 2.131 3.636 1.00 0.00 O ATOM 926 CB ILE A 63 -1.664 -1.130 3.226 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.472 -1.940 2.712 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.577 -0.733 2.076 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.838 -3.343 2.279 1.00 0.00 C ATOM 0 H ILE A 63 -0.683 -1.192 5.536 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.432 0.636 3.369 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.232 -1.753 3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.021 -1.414 1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.284 -1.995 3.495 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.914 -1.628 1.554 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.440 -0.194 2.466 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.032 -0.092 1.383 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.055 -3.859 1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.261 -3.886 3.124 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.572 -3.296 1.474 1.00 0.00 H new ATOM 941 N GLN A 64 -3.273 0.624 5.085 1.00 0.00 N ATOM 942 CA GLN A 64 -4.453 1.420 5.404 1.00 0.00 C ATOM 943 C GLN A 64 -4.088 2.891 5.573 1.00 0.00 C ATOM 944 O GLN A 64 -4.867 3.779 5.227 1.00 0.00 O ATOM 945 CB GLN A 64 -5.117 0.897 6.679 1.00 0.00 C ATOM 946 CG GLN A 64 -4.631 1.585 7.945 1.00 0.00 C ATOM 947 CD GLN A 64 -5.423 2.836 8.270 1.00 0.00 C ATOM 948 OE1 GLN A 64 -6.647 2.861 8.139 1.00 0.00 O ATOM 949 NE2 GLN A 64 -4.727 3.883 8.696 1.00 0.00 N ATOM 0 H GLN A 64 -3.220 -0.268 5.577 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.155 1.332 4.575 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.196 1.027 6.596 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.930 -0.174 6.763 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -4.699 0.889 8.781 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -3.579 1.845 7.832 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.713 3.818 8.790 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.206 4.753 8.930 1.00 0.00 H new ATOM 958 N THR A 65 -2.897 3.143 6.109 1.00 0.00 N ATOM 959 CA THR A 65 -2.430 4.506 6.326 1.00 0.00 C ATOM 960 C THR A 65 -1.732 5.051 5.086 1.00 0.00 C ATOM 961 O THR A 65 -1.685 6.262 4.870 1.00 0.00 O ATOM 962 CB THR A 65 -1.462 4.584 7.522 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.206 5.953 7.856 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.151 3.880 7.204 1.00 0.00 C ATOM 0 H THR A 65 -2.239 2.420 6.401 1.00 0.00 H new ATOM 0 HA THR A 65 -3.310 5.112 6.540 1.00 0.00 H new ATOM 0 HB THR A 65 -1.927 4.084 8.371 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.591 5.994 8.618 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.516 3.948 8.063 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.346 2.832 6.979 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.317 4.355 6.342 1.00 0.00 H new ATOM 972 N MET A 66 -1.191 4.150 4.272 1.00 0.00 N ATOM 973 CA MET A 66 -0.497 4.543 3.051 1.00 0.00 C ATOM 974 C MET A 66 -1.491 4.912 1.955 1.00 0.00 C ATOM 975 O MET A 66 -1.215 5.770 1.116 1.00 0.00 O ATOM 976 CB MET A 66 0.413 3.411 2.570 1.00 0.00 C ATOM 977 CG MET A 66 1.754 3.364 3.284 1.00 0.00 C ATOM 978 SD MET A 66 2.393 1.686 3.455 1.00 0.00 S ATOM 979 CE MET A 66 2.133 1.056 1.799 1.00 0.00 C ATOM 0 H MET A 66 -1.220 3.144 4.436 1.00 0.00 H new ATOM 0 HA MET A 66 0.112 5.419 3.275 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.099 2.459 2.712 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.584 3.524 1.499 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.475 3.969 2.734 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.651 3.812 4.272 1.00 0.00 H new ATOM 0 HE1 MET A 66 1.338 0.310 1.814 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.850 1.875 1.138 1.00 0.00 H new ATOM 0 HE3 MET A 66 3.053 0.598 1.435 1.00 0.00 H new