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 -133:sc= -2.49! (180deg=-4.39!) USER MOD Set 1.2: A 56 GLN : amide:sc= -3.24! C(o=-5.7!,f=-7.2!) USER MOD Set 2.1: A 22 TYR OH : rot 110:sc= 0.878 USER MOD Set 2.2: A 55 HIS : no HE2:sc= 0.229 K(o=1.1,f=-9.2!) USER MOD Single : A 9 THR OG1 : rot 130:sc= 0 USER MOD Single : A 16 SER OG : rot 85:sc= 0.0572 USER MOD Single : A 19 MET CE :methyl -100:sc= -0.219 (180deg=-1.79!) USER MOD Single : A 25 HIS : no HE2:sc= -5.77! C(o=-5.8!,f=-6.8!) USER MOD Single : A 31 TYR OH : rot 27:sc= 0.087 USER MOD Single : A 32 SER OG : rot -38:sc= 0.00246 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -154:sc= -0.103 (180deg=-0.634) USER MOD Single : A 40 MET CE :methyl 147:sc= -4.11 (180deg=-5.33!) USER MOD Single : A 41 ASN : amide:sc= -2.68 K(o=-2.7,f=-5.8!) USER MOD Single : A 43 GLN : amide:sc= -0.445 X(o=-0.45,f=-0.66) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 154:sc= -0.214 (180deg=-1.14) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 80:sc= 0.501 USER MOD Single : A 64 GLN : amide:sc= -2.41! C(o=-2.4!,f=-4.8!) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -166:sc= -3.36! (180deg=-4.67!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.645 3.971 -5.081 1.00 0.00 N ATOM 67 CA LEU A 8 8.575 2.979 -4.554 1.00 0.00 C ATOM 68 C LEU A 8 8.129 1.567 -4.918 1.00 0.00 C ATOM 69 O LEU A 8 7.109 1.377 -5.583 1.00 0.00 O ATOM 70 CB LEU A 8 8.688 3.115 -3.033 1.00 0.00 C ATOM 71 CG LEU A 8 7.396 2.847 -2.262 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.165 1.352 -2.108 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.440 3.523 -0.900 1.00 0.00 C ATOM 0 HA LEU A 8 9.552 3.158 -5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.455 2.426 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.031 4.123 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 8 6.564 3.265 -2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.240 1.182 -1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.090 0.892 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.999 0.909 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.512 3.322 -0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.282 3.133 -0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.558 4.599 -1.031 1.00 0.00 H new ATOM 85 N THR A 9 8.900 0.577 -4.479 1.00 0.00 N ATOM 86 CA THR A 9 8.586 -0.818 -4.760 1.00 0.00 C ATOM 87 C THR A 9 8.032 -1.516 -3.523 1.00 0.00 C ATOM 88 O THR A 9 8.391 -1.180 -2.395 1.00 0.00 O ATOM 89 CB THR A 9 9.827 -1.584 -5.255 1.00 0.00 C ATOM 90 OG1 THR A 9 9.467 -2.925 -5.606 1.00 0.00 O ATOM 91 CG2 THR A 9 10.910 -1.607 -4.188 1.00 0.00 C ATOM 0 H THR A 9 9.747 0.716 -3.927 1.00 0.00 H new ATOM 0 HA THR A 9 7.830 -0.820 -5.545 1.00 0.00 H new ATOM 0 HB THR A 9 10.217 -1.071 -6.134 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.812 -3.133 -6.499 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.776 -2.153 -4.561 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.202 -0.586 -3.944 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.529 -2.098 -3.293 1.00 0.00 H new ATOM 99 N VAL A 10 7.155 -2.491 -3.743 1.00 0.00 N ATOM 100 CA VAL A 10 6.552 -3.239 -2.646 1.00 0.00 C ATOM 101 C VAL A 10 7.575 -3.532 -1.554 1.00 0.00 C ATOM 102 O VAL A 10 7.220 -3.722 -0.391 1.00 0.00 O ATOM 103 CB VAL A 10 5.947 -4.567 -3.137 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.479 -5.409 -1.960 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.803 -4.305 -4.104 1.00 0.00 C ATOM 0 H VAL A 10 6.846 -2.781 -4.671 1.00 0.00 H new ATOM 0 HA VAL A 10 5.756 -2.616 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 10 6.720 -5.124 -3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.054 -6.343 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.326 -5.626 -1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.721 -4.862 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.387 -5.254 -4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.027 -3.727 -3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.174 -3.746 -4.963 1.00 0.00 H new ATOM 115 N GLY A 11 8.848 -3.567 -1.936 1.00 0.00 N ATOM 116 CA GLY A 11 9.903 -3.838 -0.977 1.00 0.00 C ATOM 117 C GLY A 11 10.217 -2.637 -0.107 1.00 0.00 C ATOM 118 O GLY A 11 10.229 -2.737 1.120 1.00 0.00 O ATOM 0 H GLY A 11 9.167 -3.413 -2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.608 -4.675 -0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.804 -4.143 -1.509 1.00 0.00 H new ATOM 122 N ASP A 12 10.475 -1.499 -0.742 1.00 0.00 N ATOM 123 CA ASP A 12 10.792 -0.274 -0.018 1.00 0.00 C ATOM 124 C ASP A 12 9.792 -0.035 1.109 1.00 0.00 C ATOM 125 O ASP A 12 10.169 0.068 2.276 1.00 0.00 O ATOM 126 CB ASP A 12 10.799 0.921 -0.973 1.00 0.00 C ATOM 127 CG ASP A 12 12.167 1.171 -1.577 1.00 0.00 C ATOM 128 OD1 ASP A 12 12.937 0.199 -1.724 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.468 2.339 -1.902 1.00 0.00 O ATOM 0 H ASP A 12 10.471 -1.400 -1.757 1.00 0.00 H new ATOM 0 HA ASP A 12 11.784 -0.385 0.419 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.078 0.748 -1.772 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.473 1.813 -0.437 1.00 0.00 H new ATOM 134 N TRP A 13 8.516 0.054 0.751 1.00 0.00 N ATOM 135 CA TRP A 13 7.461 0.282 1.732 1.00 0.00 C ATOM 136 C TRP A 13 7.475 -0.798 2.808 1.00 0.00 C ATOM 137 O TRP A 13 7.707 -0.515 3.982 1.00 0.00 O ATOM 138 CB TRP A 13 6.095 0.318 1.044 1.00 0.00 C ATOM 139 CG TRP A 13 5.019 -0.373 1.825 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.539 -0.016 3.053 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.291 -1.542 1.433 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.556 -0.891 3.447 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.385 -1.836 2.470 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.315 -2.367 0.305 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.513 -2.921 2.411 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.450 -3.443 0.249 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.558 -3.712 1.296 1.00 0.00 C ATOM 0 H TRP A 13 8.187 -0.028 -0.211 1.00 0.00 H new ATOM 0 HA TRP A 13 7.645 1.245 2.209 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.806 1.356 0.880 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.178 -0.148 0.062 1.00 0.00 H new ATOM 0 HD1 TRP A 13 4.882 0.830 3.630 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.038 -0.845 4.324 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.997 -2.167 -0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.826 -3.130 3.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.461 -4.088 -0.617 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.893 -4.560 1.221 1.00 0.00 H new ATOM 158 N LEU A 14 7.225 -2.037 2.398 1.00 0.00 N ATOM 159 CA LEU A 14 7.209 -3.161 3.328 1.00 0.00 C ATOM 160 C LEU A 14 8.400 -3.099 4.278 1.00 0.00 C ATOM 161 O LEU A 14 8.269 -3.364 5.473 1.00 0.00 O ATOM 162 CB LEU A 14 7.222 -4.485 2.560 1.00 0.00 C ATOM 163 CG LEU A 14 5.875 -4.905 1.971 1.00 0.00 C ATOM 164 CD1 LEU A 14 6.052 -6.071 1.011 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.899 -5.269 3.080 1.00 0.00 C ATOM 0 H LEU A 14 7.031 -2.288 1.429 1.00 0.00 H new ATOM 0 HA LEU A 14 6.294 -3.099 3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.948 -4.411 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.570 -5.272 3.229 1.00 0.00 H new ATOM 0 HG LEU A 14 5.465 -4.062 1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.083 -6.356 0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.716 -5.776 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.484 -6.918 1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.946 -5.565 2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.303 -6.096 3.664 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.748 -4.407 3.729 1.00 0.00 H new ATOM 177 N ASP A 15 9.562 -2.747 3.738 1.00 0.00 N ATOM 178 CA ASP A 15 10.778 -2.648 4.537 1.00 0.00 C ATOM 179 C ASP A 15 10.564 -1.736 5.741 1.00 0.00 C ATOM 180 O ASP A 15 11.044 -2.018 6.839 1.00 0.00 O ATOM 181 CB ASP A 15 11.933 -2.124 3.683 1.00 0.00 C ATOM 182 CG ASP A 15 13.286 -2.563 4.208 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.481 -3.781 4.404 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.151 -1.688 4.423 1.00 0.00 O ATOM 0 H ASP A 15 9.687 -2.525 2.750 1.00 0.00 H new ATOM 0 HA ASP A 15 11.028 -3.645 4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.812 -2.476 2.658 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.894 -1.035 3.653 1.00 0.00 H new ATOM 189 N SER A 16 9.842 -0.641 5.527 1.00 0.00 N ATOM 190 CA SER A 16 9.570 0.316 6.593 1.00 0.00 C ATOM 191 C SER A 16 8.997 -0.387 7.820 1.00 0.00 C ATOM 192 O SER A 16 9.359 -0.073 8.954 1.00 0.00 O ATOM 193 CB SER A 16 8.596 1.390 6.106 1.00 0.00 C ATOM 194 OG SER A 16 9.067 2.006 4.920 1.00 0.00 O ATOM 0 H SER A 16 9.435 -0.394 4.625 1.00 0.00 H new ATOM 0 HA SER A 16 10.511 0.789 6.873 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.619 0.943 5.924 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.463 2.143 6.882 1.00 0.00 H new ATOM 0 HG SER A 16 8.799 1.470 4.144 1.00 0.00 H new ATOM 200 N ILE A 17 8.101 -1.340 7.584 1.00 0.00 N ATOM 201 CA ILE A 17 7.479 -2.088 8.669 1.00 0.00 C ATOM 202 C ILE A 17 8.171 -3.431 8.878 1.00 0.00 C ATOM 203 O ILE A 17 7.660 -4.301 9.584 1.00 0.00 O ATOM 204 CB ILE A 17 5.982 -2.332 8.398 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.802 -3.202 7.153 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.250 -1.008 8.237 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.353 -3.464 6.803 1.00 0.00 C ATOM 0 H ILE A 17 7.790 -1.612 6.651 1.00 0.00 H new ATOM 0 HA ILE A 17 7.584 -1.484 9.570 1.00 0.00 H new ATOM 0 HB ILE A 17 5.555 -2.859 9.251 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.290 -2.717 6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.308 -4.155 7.309 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.194 -1.197 8.046 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.354 -0.421 9.150 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.677 -0.456 7.400 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.301 -4.087 5.910 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.865 -3.977 7.632 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.847 -2.517 6.614 1.00 0.00 H new ATOM 219 N ARG A 18 9.338 -3.591 8.262 1.00 0.00 N ATOM 220 CA ARG A 18 10.101 -4.827 8.382 1.00 0.00 C ATOM 221 C ARG A 18 9.303 -6.013 7.847 1.00 0.00 C ATOM 222 O ARG A 18 9.348 -7.107 8.409 1.00 0.00 O ATOM 223 CB ARG A 18 10.487 -5.074 9.841 1.00 0.00 C ATOM 224 CG ARG A 18 11.384 -3.996 10.425 1.00 0.00 C ATOM 225 CD ARG A 18 12.087 -4.477 11.685 1.00 0.00 C ATOM 226 NE ARG A 18 13.201 -3.609 12.056 1.00 0.00 N ATOM 227 CZ ARG A 18 13.061 -2.498 12.772 1.00 0.00 C ATOM 228 NH1 ARG A 18 11.860 -2.123 13.191 1.00 0.00 N ATOM 229 NH2 ARG A 18 14.123 -1.761 13.069 1.00 0.00 N ATOM 0 H ARG A 18 9.775 -2.880 7.675 1.00 0.00 H new ATOM 0 HA ARG A 18 11.008 -4.724 7.787 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.580 -5.144 10.441 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.994 -6.036 9.916 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.126 -3.698 9.684 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.790 -3.111 10.654 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.371 -4.519 12.506 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.454 -5.492 11.530 1.00 0.00 H new ATOM 0 HE ARG A 18 14.138 -3.870 11.749 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.041 -2.688 12.964 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.755 -1.270 13.740 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.048 -2.047 12.748 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.015 -0.909 13.619 1.00 0.00 H new ATOM 243 N MET A 19 8.573 -5.787 6.760 1.00 0.00 N ATOM 244 CA MET A 19 7.765 -6.837 6.150 1.00 0.00 C ATOM 245 C MET A 19 8.224 -7.116 4.723 1.00 0.00 C ATOM 246 O MET A 19 7.687 -7.993 4.048 1.00 0.00 O ATOM 247 CB MET A 19 6.287 -6.441 6.155 1.00 0.00 C ATOM 248 CG MET A 19 5.651 -6.482 7.535 1.00 0.00 C ATOM 249 SD MET A 19 5.434 -8.163 8.149 1.00 0.00 S ATOM 250 CE MET A 19 6.560 -8.164 9.541 1.00 0.00 C ATOM 0 H MET A 19 8.524 -4.887 6.283 1.00 0.00 H new ATOM 0 HA MET A 19 7.892 -7.746 6.738 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.188 -5.435 5.748 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.738 -7.109 5.491 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.272 -5.921 8.234 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.682 -5.984 7.499 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.492 -8.651 9.255 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.765 -7.137 9.844 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.109 -8.705 10.373 1.00 0.00 H new ATOM 260 N GLY A 20 9.222 -6.363 4.269 1.00 0.00 N ATOM 261 CA GLY A 20 9.735 -6.545 2.924 1.00 0.00 C ATOM 262 C GLY A 20 10.058 -7.994 2.617 1.00 0.00 C ATOM 263 O GLY A 20 10.139 -8.386 1.453 1.00 0.00 O ATOM 0 H GLY A 20 9.684 -5.631 4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.001 -6.180 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.633 -5.941 2.796 1.00 0.00 H new ATOM 267 N ARG A 21 10.243 -8.791 3.664 1.00 0.00 N ATOM 268 CA ARG A 21 10.562 -10.204 3.501 1.00 0.00 C ATOM 269 C ARG A 21 9.470 -10.920 2.710 1.00 0.00 C ATOM 270 O ARG A 21 9.721 -11.941 2.070 1.00 0.00 O ATOM 271 CB ARG A 21 10.737 -10.871 4.867 1.00 0.00 C ATOM 272 CG ARG A 21 9.430 -11.081 5.614 1.00 0.00 C ATOM 273 CD ARG A 21 9.665 -11.694 6.986 1.00 0.00 C ATOM 274 NE ARG A 21 10.021 -10.687 7.982 1.00 0.00 N ATOM 275 CZ ARG A 21 10.580 -10.976 9.152 1.00 0.00 C ATOM 276 NH1 ARG A 21 10.847 -12.235 9.470 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.875 -10.004 10.006 1.00 0.00 N ATOM 0 H ARG A 21 10.177 -8.482 4.634 1.00 0.00 H new ATOM 0 HA ARG A 21 11.497 -10.278 2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.227 -11.835 4.731 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.401 -10.259 5.478 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.915 -10.127 5.724 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.777 -11.730 5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.766 -12.219 7.307 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.461 -12.436 6.920 1.00 0.00 H new ATOM 0 HE ARG A 21 9.830 -9.708 7.768 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.623 -12.985 8.816 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.276 -12.454 10.369 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.673 -9.034 9.764 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.304 -10.227 10.904 1.00 0.00 H new ATOM 291 N TYR A 22 8.259 -10.377 2.761 1.00 0.00 N ATOM 292 CA TYR A 22 7.128 -10.965 2.053 1.00 0.00 C ATOM 293 C TYR A 22 6.997 -10.376 0.651 1.00 0.00 C ATOM 294 O TYR A 22 6.245 -10.885 -0.180 1.00 0.00 O ATOM 295 CB TYR A 22 5.834 -10.738 2.836 1.00 0.00 C ATOM 296 CG TYR A 22 5.697 -11.627 4.051 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.669 -13.011 3.923 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.596 -11.085 5.326 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.543 -13.828 5.030 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.471 -11.895 6.439 1.00 0.00 C ATOM 301 CZ TYR A 22 5.445 -13.265 6.285 1.00 0.00 C ATOM 302 OH TYR A 22 5.320 -14.075 7.391 1.00 0.00 O ATOM 0 H TYR A 22 8.035 -9.531 3.285 1.00 0.00 H new ATOM 0 HA TYR A 22 7.307 -12.036 1.963 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.789 -9.696 3.152 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.985 -10.908 2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.747 -13.455 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.615 -10.012 5.450 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.521 -14.901 4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.394 -11.457 7.423 1.00 0.00 H new ATOM 0 HH TYR A 22 6.145 -14.038 7.918 1.00 0.00 H new ATOM 312 N ARG A 23 7.736 -9.301 0.397 1.00 0.00 N ATOM 313 CA ARG A 23 7.703 -8.641 -0.902 1.00 0.00 C ATOM 314 C ARG A 23 7.513 -9.658 -2.024 1.00 0.00 C ATOM 315 O ARG A 23 6.509 -9.632 -2.736 1.00 0.00 O ATOM 316 CB ARG A 23 8.993 -7.851 -1.129 1.00 0.00 C ATOM 317 CG ARG A 23 8.905 -6.858 -2.277 1.00 0.00 C ATOM 318 CD ARG A 23 10.264 -6.629 -2.921 1.00 0.00 C ATOM 319 NE ARG A 23 10.146 -6.042 -4.253 1.00 0.00 N ATOM 320 CZ ARG A 23 9.761 -6.725 -5.326 1.00 0.00 C ATOM 321 NH1 ARG A 23 9.459 -8.012 -5.223 1.00 0.00 N ATOM 322 NH2 ARG A 23 9.679 -6.121 -6.504 1.00 0.00 N ATOM 0 H ARG A 23 8.365 -8.869 1.074 1.00 0.00 H new ATOM 0 HA ARG A 23 6.857 -7.953 -0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.246 -7.315 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.807 -8.549 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.204 -7.227 -3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.511 -5.910 -1.910 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.860 -5.972 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.798 -7.577 -2.989 1.00 0.00 H new ATOM 0 HE ARG A 23 10.371 -5.054 -4.366 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.522 -8.480 -4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.164 -8.534 -6.048 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.912 -5.131 -6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.383 -6.646 -7.327 1.00 0.00 H new ATOM 336 N ASP A 24 8.483 -10.553 -2.175 1.00 0.00 N ATOM 337 CA ASP A 24 8.423 -11.579 -3.209 1.00 0.00 C ATOM 338 C ASP A 24 6.995 -12.084 -3.390 1.00 0.00 C ATOM 339 O ASP A 24 6.538 -12.294 -4.515 1.00 0.00 O ATOM 340 CB ASP A 24 9.348 -12.745 -2.855 1.00 0.00 C ATOM 341 CG ASP A 24 8.900 -13.483 -1.609 1.00 0.00 C ATOM 342 OD1 ASP A 24 7.907 -14.236 -1.691 1.00 0.00 O ATOM 343 OD2 ASP A 24 9.542 -13.308 -0.553 1.00 0.00 O ATOM 0 H ASP A 24 9.321 -10.589 -1.594 1.00 0.00 H new ATOM 0 HA ASP A 24 8.754 -11.134 -4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.386 -13.442 -3.692 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.360 -12.369 -2.707 1.00 0.00 H new ATOM 348 N HIS A 25 6.296 -12.279 -2.277 1.00 0.00 N ATOM 349 CA HIS A 25 4.919 -12.760 -2.314 1.00 0.00 C ATOM 350 C HIS A 25 4.042 -11.835 -3.151 1.00 0.00 C ATOM 351 O HIS A 25 3.421 -12.263 -4.124 1.00 0.00 O ATOM 352 CB HIS A 25 4.357 -12.870 -0.896 1.00 0.00 C ATOM 353 CG HIS A 25 5.157 -13.767 -0.002 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.651 -14.925 0.550 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.435 -13.673 0.432 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.583 -15.502 1.288 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.675 -14.762 1.233 1.00 0.00 N ATOM 0 H HIS A 25 6.660 -12.112 -1.339 1.00 0.00 H new ATOM 0 HA HIS A 25 4.918 -13.748 -2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.313 -11.875 -0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.333 -13.241 -0.948 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.705 -15.281 0.410 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.136 -12.887 0.193 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.471 -16.422 1.842 1.00 0.00 H new ATOM 366 N PHE A 26 3.994 -10.564 -2.765 1.00 0.00 N ATOM 367 CA PHE A 26 3.191 -9.578 -3.479 1.00 0.00 C ATOM 368 C PHE A 26 3.385 -9.708 -4.987 1.00 0.00 C ATOM 369 O PHE A 26 2.417 -9.770 -5.745 1.00 0.00 O ATOM 370 CB PHE A 26 3.561 -8.164 -3.026 1.00 0.00 C ATOM 371 CG PHE A 26 2.841 -7.726 -1.783 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.288 -8.122 -0.532 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.718 -6.919 -1.864 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.629 -7.720 0.614 1.00 0.00 C ATOM 375 CE2 PHE A 26 1.055 -6.514 -0.721 1.00 0.00 C ATOM 376 CZ PHE A 26 1.510 -6.916 0.520 1.00 0.00 C ATOM 0 H PHE A 26 4.502 -10.193 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 26 2.142 -9.764 -3.248 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.636 -8.117 -2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.339 -7.463 -3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.162 -8.752 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.356 -6.603 -2.831 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.989 -8.034 1.583 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.182 -5.883 -0.798 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.992 -6.602 1.414 1.00 0.00 H new ATOM 386 N ALA A 27 4.643 -9.748 -5.415 1.00 0.00 N ATOM 387 CA ALA A 27 4.964 -9.872 -6.831 1.00 0.00 C ATOM 388 C ALA A 27 4.253 -11.069 -7.453 1.00 0.00 C ATOM 389 O ALA A 27 3.900 -11.049 -8.632 1.00 0.00 O ATOM 390 CB ALA A 27 6.469 -9.992 -7.022 1.00 0.00 C ATOM 0 H ALA A 27 5.456 -9.696 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 27 4.615 -8.972 -7.337 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.695 -10.084 -8.084 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.958 -9.104 -6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.833 -10.874 -6.496 1.00 0.00 H new ATOM 396 N ALA A 28 4.047 -12.110 -6.653 1.00 0.00 N ATOM 397 CA ALA A 28 3.377 -13.315 -7.125 1.00 0.00 C ATOM 398 C ALA A 28 1.867 -13.116 -7.186 1.00 0.00 C ATOM 399 O ALA A 28 1.200 -13.622 -8.087 1.00 0.00 O ATOM 400 CB ALA A 28 3.720 -14.495 -6.228 1.00 0.00 C ATOM 0 H ALA A 28 4.335 -12.143 -5.675 1.00 0.00 H new ATOM 0 HA ALA A 28 3.730 -13.525 -8.135 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.213 -15.388 -6.592 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.797 -14.659 -6.239 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.396 -14.284 -5.209 1.00 0.00 H new ATOM 406 N GLY A 29 1.333 -12.374 -6.220 1.00 0.00 N ATOM 407 CA GLY A 29 -0.096 -12.121 -6.182 1.00 0.00 C ATOM 408 C GLY A 29 -0.531 -11.100 -7.214 1.00 0.00 C ATOM 409 O GLY A 29 -1.695 -10.703 -7.252 1.00 0.00 O ATOM 0 H GLY A 29 1.864 -11.944 -5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.632 -13.055 -6.351 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.373 -11.770 -5.188 1.00 0.00 H new ATOM 413 N GLY A 30 0.406 -10.672 -8.054 1.00 0.00 N ATOM 414 CA GLY A 30 0.094 -9.694 -9.079 1.00 0.00 C ATOM 415 C GLY A 30 0.358 -8.272 -8.623 1.00 0.00 C ATOM 416 O GLY A 30 -0.179 -7.321 -9.191 1.00 0.00 O ATOM 0 H GLY A 30 1.377 -10.986 -8.043 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.688 -9.903 -9.969 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.953 -9.792 -9.364 1.00 0.00 H new ATOM 420 N TYR A 31 1.185 -8.127 -7.593 1.00 0.00 N ATOM 421 CA TYR A 31 1.515 -6.812 -7.058 1.00 0.00 C ATOM 422 C TYR A 31 3.021 -6.568 -7.103 1.00 0.00 C ATOM 423 O TYR A 31 3.778 -7.148 -6.325 1.00 0.00 O ATOM 424 CB TYR A 31 1.009 -6.681 -5.621 1.00 0.00 C ATOM 425 CG TYR A 31 -0.488 -6.850 -5.489 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.055 -8.109 -5.340 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.336 -5.749 -5.512 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.422 -8.268 -5.219 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.704 -5.898 -5.390 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.242 -7.160 -5.245 1.00 0.00 C ATOM 431 OH TYR A 31 -4.604 -7.314 -5.124 1.00 0.00 O ATOM 0 H TYR A 31 1.639 -8.904 -7.112 1.00 0.00 H new ATOM 0 HA TYR A 31 1.025 -6.062 -7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.507 -7.426 -5.000 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.291 -5.702 -5.233 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.416 -8.979 -5.318 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.918 -4.760 -5.627 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.846 -9.255 -5.105 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.348 -5.032 -5.408 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.797 -8.132 -4.620 1.00 0.00 H new ATOM 441 N SER A 32 3.447 -5.705 -8.019 1.00 0.00 N ATOM 442 CA SER A 32 4.861 -5.385 -8.169 1.00 0.00 C ATOM 443 C SER A 32 5.136 -3.936 -7.777 1.00 0.00 C ATOM 444 O SER A 32 6.288 -3.528 -7.632 1.00 0.00 O ATOM 445 CB SER A 32 5.311 -5.629 -9.611 1.00 0.00 C ATOM 446 OG SER A 32 6.713 -5.821 -9.682 1.00 0.00 O ATOM 0 H SER A 32 2.833 -5.215 -8.669 1.00 0.00 H new ATOM 0 HA SER A 32 5.427 -6.037 -7.504 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.800 -6.505 -10.011 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.025 -4.781 -10.233 1.00 0.00 H new ATOM 0 HG SER A 32 7.159 -5.213 -9.056 1.00 0.00 H new ATOM 452 N SER A 33 4.068 -3.164 -7.607 1.00 0.00 N ATOM 453 CA SER A 33 4.192 -1.759 -7.235 1.00 0.00 C ATOM 454 C SER A 33 3.234 -1.411 -6.100 1.00 0.00 C ATOM 455 O SER A 33 2.431 -2.240 -5.674 1.00 0.00 O ATOM 456 CB SER A 33 3.914 -0.863 -8.444 1.00 0.00 C ATOM 457 OG SER A 33 4.669 -1.277 -9.570 1.00 0.00 O ATOM 0 H SER A 33 3.107 -3.487 -7.721 1.00 0.00 H new ATOM 0 HA SER A 33 5.212 -1.588 -6.892 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.851 -0.891 -8.685 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.158 0.171 -8.198 1.00 0.00 H new ATOM 0 HG SER A 33 4.472 -0.690 -10.330 1.00 0.00 H new ATOM 463 N LEU A 34 3.326 -0.178 -5.614 1.00 0.00 N ATOM 464 CA LEU A 34 2.469 0.282 -4.527 1.00 0.00 C ATOM 465 C LEU A 34 1.097 0.692 -5.053 1.00 0.00 C ATOM 466 O LEU A 34 0.078 0.471 -4.399 1.00 0.00 O ATOM 467 CB LEU A 34 3.121 1.459 -3.798 1.00 0.00 C ATOM 468 CG LEU A 34 4.119 1.071 -2.706 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.433 1.022 -1.350 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.765 -0.268 -3.027 1.00 0.00 C ATOM 0 H LEU A 34 3.986 0.521 -5.956 1.00 0.00 H new ATOM 0 HA LEU A 34 2.339 -0.543 -3.826 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.632 2.083 -4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.336 2.070 -3.352 1.00 0.00 H new ATOM 0 HG LEU A 34 4.901 1.830 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.158 0.744 -0.585 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.017 2.002 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.631 0.284 -1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.472 -0.529 -2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.995 -1.037 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.291 -0.199 -3.979 1.00 0.00 H new ATOM 482 N GLY A 35 1.079 1.291 -6.240 1.00 0.00 N ATOM 483 CA GLY A 35 -0.173 1.723 -6.834 1.00 0.00 C ATOM 484 C GLY A 35 -1.286 0.714 -6.638 1.00 0.00 C ATOM 485 O GLY A 35 -2.445 1.086 -6.455 1.00 0.00 O ATOM 0 H GLY A 35 1.909 1.485 -6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.470 2.676 -6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.026 1.894 -7.900 1.00 0.00 H new ATOM 489 N MET A 36 -0.935 -0.567 -6.677 1.00 0.00 N ATOM 490 CA MET A 36 -1.915 -1.633 -6.502 1.00 0.00 C ATOM 491 C MET A 36 -2.002 -2.058 -5.039 1.00 0.00 C ATOM 492 O MET A 36 -3.074 -2.411 -4.548 1.00 0.00 O ATOM 493 CB MET A 36 -1.551 -2.837 -7.373 1.00 0.00 C ATOM 494 CG MET A 36 -0.053 -3.057 -7.512 1.00 0.00 C ATOM 495 SD MET A 36 0.643 -2.211 -8.944 1.00 0.00 S ATOM 496 CE MET A 36 -0.096 -3.146 -10.282 1.00 0.00 C ATOM 0 H MET A 36 0.020 -0.892 -6.828 1.00 0.00 H new ATOM 0 HA MET A 36 -2.888 -1.251 -6.810 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.003 -3.733 -6.947 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.983 -2.702 -8.364 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.447 -2.706 -6.609 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.147 -4.125 -7.593 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.541 -3.084 -11.164 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.201 -4.189 -9.982 1.00 0.00 H new ATOM 0 HE3 MET A 36 -1.078 -2.734 -10.514 1.00 0.00 H new ATOM 506 N VAL A 37 -0.867 -2.021 -4.348 1.00 0.00 N ATOM 507 CA VAL A 37 -0.816 -2.400 -2.942 1.00 0.00 C ATOM 508 C VAL A 37 -1.738 -1.524 -2.102 1.00 0.00 C ATOM 509 O VAL A 37 -2.342 -1.987 -1.135 1.00 0.00 O ATOM 510 CB VAL A 37 0.617 -2.301 -2.385 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.611 -2.430 -0.870 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.508 -3.360 -3.015 1.00 0.00 C ATOM 0 H VAL A 37 0.029 -1.732 -4.740 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.150 -3.436 -2.882 1.00 0.00 H new ATOM 0 HB VAL A 37 1.020 -1.321 -2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.632 -2.358 -0.495 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.008 -1.630 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.188 -3.395 -0.589 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.516 -3.275 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.110 -4.350 -2.793 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.538 -3.215 -4.095 1.00 0.00 H new ATOM 522 N LEU A 38 -1.842 -0.254 -2.478 1.00 0.00 N ATOM 523 CA LEU A 38 -2.691 0.690 -1.760 1.00 0.00 C ATOM 524 C LEU A 38 -4.163 0.315 -1.902 1.00 0.00 C ATOM 525 O LEU A 38 -4.989 0.670 -1.061 1.00 0.00 O ATOM 526 CB LEU A 38 -2.462 2.111 -2.279 1.00 0.00 C ATOM 527 CG LEU A 38 -1.266 2.839 -1.665 1.00 0.00 C ATOM 528 CD1 LEU A 38 -1.376 2.865 -0.149 1.00 0.00 C ATOM 529 CD2 LEU A 38 0.036 2.180 -2.095 1.00 0.00 C ATOM 0 H LEU A 38 -1.349 0.146 -3.276 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.425 0.649 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.327 2.069 -3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.361 2.699 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.267 3.868 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.516 3.387 0.269 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.291 3.382 0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.401 1.844 0.232 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.877 2.711 -1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.045 1.142 -1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.120 2.215 -3.181 1.00 0.00 H new ATOM 541 N ARG A 39 -4.483 -0.406 -2.972 1.00 0.00 N ATOM 542 CA ARG A 39 -5.855 -0.829 -3.226 1.00 0.00 C ATOM 543 C ARG A 39 -6.051 -2.294 -2.848 1.00 0.00 C ATOM 544 O ARG A 39 -6.991 -2.943 -3.307 1.00 0.00 O ATOM 545 CB ARG A 39 -6.211 -0.618 -4.698 1.00 0.00 C ATOM 546 CG ARG A 39 -5.643 -1.684 -5.621 1.00 0.00 C ATOM 547 CD ARG A 39 -6.386 -1.725 -6.948 1.00 0.00 C ATOM 548 NE ARG A 39 -5.872 -2.769 -7.830 1.00 0.00 N ATOM 549 CZ ARG A 39 -6.432 -3.092 -8.991 1.00 0.00 C ATOM 550 NH1 ARG A 39 -7.518 -2.455 -9.406 1.00 0.00 N ATOM 551 NH2 ARG A 39 -5.905 -4.054 -9.738 1.00 0.00 N ATOM 0 H ARG A 39 -3.811 -0.709 -3.677 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.517 -0.221 -2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.296 -0.600 -4.802 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.844 0.358 -5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.586 -1.486 -5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.707 -2.658 -5.136 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.447 -1.895 -6.765 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.299 -0.757 -7.442 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.037 -3.278 -7.539 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.925 -1.715 -8.834 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.946 -2.705 -10.298 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.070 -4.546 -9.421 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.335 -4.301 -10.629 1.00 0.00 H new ATOM 565 N MET A 40 -5.156 -2.809 -2.011 1.00 0.00 N ATOM 566 CA MET A 40 -5.232 -4.198 -1.572 1.00 0.00 C ATOM 567 C MET A 40 -5.951 -4.305 -0.231 1.00 0.00 C ATOM 568 O MET A 40 -6.287 -3.296 0.386 1.00 0.00 O ATOM 569 CB MET A 40 -3.828 -4.797 -1.461 1.00 0.00 C ATOM 570 CG MET A 40 -3.293 -5.339 -2.776 1.00 0.00 C ATOM 571 SD MET A 40 -1.669 -6.102 -2.604 1.00 0.00 S ATOM 572 CE MET A 40 -1.953 -7.192 -1.211 1.00 0.00 C ATOM 0 H MET A 40 -4.371 -2.286 -1.624 1.00 0.00 H new ATOM 0 HA MET A 40 -5.800 -4.758 -2.315 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.145 -4.034 -1.087 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.842 -5.601 -0.725 1.00 0.00 H new ATOM 0 HG2 MET A 40 -3.994 -6.072 -3.174 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.234 -4.528 -3.502 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.348 -8.092 -1.324 1.00 0.00 H new ATOM 0 HE2 MET A 40 -1.677 -6.682 -0.288 1.00 0.00 H new ATOM 0 HE3 MET A 40 -3.007 -7.466 -1.172 1.00 0.00 H new ATOM 582 N ASN A 41 -6.183 -5.536 0.213 1.00 0.00 N ATOM 583 CA ASN A 41 -6.864 -5.775 1.481 1.00 0.00 C ATOM 584 C ASN A 41 -6.601 -7.193 1.980 1.00 0.00 C ATOM 585 O ASN A 41 -6.061 -8.027 1.255 1.00 0.00 O ATOM 586 CB ASN A 41 -8.369 -5.548 1.327 1.00 0.00 C ATOM 587 CG ASN A 41 -8.859 -5.850 -0.076 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.506 -5.158 -1.031 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.676 -6.888 -0.207 1.00 0.00 N ATOM 0 H ASN A 41 -5.910 -6.383 -0.286 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.471 -5.071 2.214 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.903 -6.177 2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.605 -4.514 1.576 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.037 -7.140 -1.127 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.942 -7.434 0.612 1.00 0.00 H new ATOM 596 N ALA A 42 -6.988 -7.457 3.224 1.00 0.00 N ATOM 597 CA ALA A 42 -6.797 -8.774 3.820 1.00 0.00 C ATOM 598 C ALA A 42 -7.008 -9.878 2.790 1.00 0.00 C ATOM 599 O ALA A 42 -6.218 -10.818 2.705 1.00 0.00 O ATOM 600 CB ALA A 42 -7.741 -8.962 4.998 1.00 0.00 C ATOM 0 H ALA A 42 -7.435 -6.777 3.838 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.769 -8.838 4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.588 -9.949 5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.541 -8.199 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.772 -8.873 4.656 1.00 0.00 H new ATOM 606 N GLN A 43 -8.078 -9.758 2.010 1.00 0.00 N ATOM 607 CA GLN A 43 -8.392 -10.748 0.987 1.00 0.00 C ATOM 608 C GLN A 43 -7.212 -10.947 0.041 1.00 0.00 C ATOM 609 O GLN A 43 -6.874 -12.075 -0.318 1.00 0.00 O ATOM 610 CB GLN A 43 -9.628 -10.319 0.195 1.00 0.00 C ATOM 611 CG GLN A 43 -10.940 -10.644 0.891 1.00 0.00 C ATOM 612 CD GLN A 43 -11.054 -12.108 1.266 1.00 0.00 C ATOM 613 OE1 GLN A 43 -10.734 -12.500 2.389 1.00 0.00 O ATOM 614 NE2 GLN A 43 -11.512 -12.927 0.326 1.00 0.00 N ATOM 0 H GLN A 43 -8.741 -8.985 2.067 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.599 -11.695 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.579 -9.245 0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.612 -10.807 -0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.031 -10.034 1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.770 -10.374 0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.766 -12.560 -0.591 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.610 -13.923 0.521 1.00 0.00 H new ATOM 623 N ASP A 44 -6.588 -9.844 -0.359 1.00 0.00 N ATOM 624 CA ASP A 44 -5.445 -9.897 -1.262 1.00 0.00 C ATOM 625 C ASP A 44 -4.179 -10.304 -0.514 1.00 0.00 C ATOM 626 O ASP A 44 -3.470 -11.223 -0.925 1.00 0.00 O ATOM 627 CB ASP A 44 -5.238 -8.541 -1.939 1.00 0.00 C ATOM 628 CG ASP A 44 -6.476 -8.067 -2.674 1.00 0.00 C ATOM 629 OD1 ASP A 44 -7.392 -7.535 -2.012 1.00 0.00 O ATOM 630 OD2 ASP A 44 -6.530 -8.229 -3.912 1.00 0.00 O ATOM 0 H ASP A 44 -6.855 -8.902 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.652 -10.647 -2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.959 -7.802 -1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.407 -8.611 -2.641 1.00 0.00 H new ATOM 635 N VAL A 45 -3.901 -9.613 0.587 1.00 0.00 N ATOM 636 CA VAL A 45 -2.720 -9.902 1.393 1.00 0.00 C ATOM 637 C VAL A 45 -2.656 -11.379 1.763 1.00 0.00 C ATOM 638 O VAL A 45 -1.656 -12.050 1.507 1.00 0.00 O ATOM 639 CB VAL A 45 -2.702 -9.060 2.683 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.494 -9.415 3.535 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.711 -7.575 2.349 1.00 0.00 C ATOM 0 H VAL A 45 -4.477 -8.849 0.941 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.852 -9.644 0.787 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.601 -9.286 3.257 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.498 -8.810 4.442 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.535 -10.471 3.803 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.581 -9.219 2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.698 -6.995 3.271 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.831 -7.331 1.754 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.610 -7.335 1.782 1.00 0.00 H new ATOM 651 N ARG A 46 -3.729 -11.880 2.366 1.00 0.00 N ATOM 652 CA ARG A 46 -3.795 -13.279 2.772 1.00 0.00 C ATOM 653 C ARG A 46 -3.333 -14.195 1.642 1.00 0.00 C ATOM 654 O ARG A 46 -2.581 -15.143 1.866 1.00 0.00 O ATOM 655 CB ARG A 46 -5.220 -13.645 3.189 1.00 0.00 C ATOM 656 CG ARG A 46 -5.284 -14.730 4.252 1.00 0.00 C ATOM 657 CD ARG A 46 -4.914 -16.090 3.681 1.00 0.00 C ATOM 658 NE ARG A 46 -5.741 -16.444 2.530 1.00 0.00 N ATOM 659 CZ ARG A 46 -7.026 -16.767 2.620 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.629 -16.781 3.801 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.712 -17.077 1.527 1.00 0.00 N ATOM 0 H ARG A 46 -4.565 -11.338 2.584 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.129 -13.416 3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.721 -12.752 3.563 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.773 -13.976 2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.607 -14.481 5.069 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.289 -14.771 4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.865 -16.086 3.386 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.025 -16.850 4.454 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.308 -16.443 1.607 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.106 -16.543 4.644 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.616 -17.030 3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.252 -17.067 0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.699 -17.325 1.597 1.00 0.00 H new ATOM 675 N ALA A 47 -3.790 -13.905 0.428 1.00 0.00 N ATOM 676 CA ALA A 47 -3.423 -14.701 -0.736 1.00 0.00 C ATOM 677 C ALA A 47 -1.909 -14.753 -0.912 1.00 0.00 C ATOM 678 O ALA A 47 -1.355 -15.776 -1.311 1.00 0.00 O ATOM 679 CB ALA A 47 -4.083 -14.141 -1.988 1.00 0.00 C ATOM 0 H ALA A 47 -4.415 -13.125 0.226 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.778 -15.719 -0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.800 -14.745 -2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.166 -14.163 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.756 -13.113 -2.143 1.00 0.00 H new ATOM 685 N LEU A 48 -1.246 -13.641 -0.611 1.00 0.00 N ATOM 686 CA LEU A 48 0.205 -13.560 -0.736 1.00 0.00 C ATOM 687 C LEU A 48 0.888 -14.583 0.165 1.00 0.00 C ATOM 688 O LEU A 48 2.029 -14.975 -0.075 1.00 0.00 O ATOM 689 CB LEU A 48 0.689 -12.150 -0.386 1.00 0.00 C ATOM 690 CG LEU A 48 0.141 -11.038 -1.279 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.943 -9.759 -1.094 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.154 -11.470 -2.737 1.00 0.00 C ATOM 0 H LEU A 48 -1.690 -12.785 -0.279 1.00 0.00 H new ATOM 0 HA LEU A 48 0.469 -13.782 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.415 -11.934 0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.778 -12.133 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.891 -10.841 -0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.538 -8.979 -1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.882 -9.439 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.985 -9.942 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.240 -10.666 -3.358 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.176 -11.696 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.465 -12.359 -2.859 1.00 0.00 H new ATOM 704 N GLY A 49 0.180 -15.013 1.206 1.00 0.00 N ATOM 705 CA GLY A 49 0.733 -15.987 2.128 1.00 0.00 C ATOM 706 C GLY A 49 0.824 -15.457 3.545 1.00 0.00 C ATOM 707 O GLY A 49 0.780 -16.225 4.507 1.00 0.00 O ATOM 0 H GLY A 49 -0.767 -14.704 1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.114 -16.884 2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.726 -16.281 1.789 1.00 0.00 H new ATOM 711 N ILE A 50 0.953 -14.141 3.676 1.00 0.00 N ATOM 712 CA ILE A 50 1.052 -13.509 4.986 1.00 0.00 C ATOM 713 C ILE A 50 -0.274 -13.589 5.735 1.00 0.00 C ATOM 714 O ILE A 50 -1.205 -12.833 5.456 1.00 0.00 O ATOM 715 CB ILE A 50 1.475 -12.033 4.869 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.580 -11.878 3.823 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.938 -11.506 6.219 1.00 0.00 C ATOM 718 CD1 ILE A 50 2.059 -11.603 2.429 1.00 0.00 C ATOM 0 H ILE A 50 0.991 -13.491 2.891 1.00 0.00 H new ATOM 0 HA ILE A 50 1.815 -14.053 5.543 1.00 0.00 H new ATOM 0 HB ILE A 50 0.613 -11.448 4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.241 -11.064 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.182 -12.787 3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.234 -10.462 6.120 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.124 -11.586 6.939 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.789 -12.092 6.566 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.898 -11.505 1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.422 -12.428 2.110 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.482 -10.678 2.432 1.00 0.00 H new ATOM 730 N THR A 51 -0.352 -14.509 6.692 1.00 0.00 N ATOM 731 CA THR A 51 -1.563 -14.688 7.483 1.00 0.00 C ATOM 732 C THR A 51 -1.301 -14.413 8.959 1.00 0.00 C ATOM 733 O THR A 51 -2.203 -14.017 9.696 1.00 0.00 O ATOM 734 CB THR A 51 -2.129 -16.113 7.331 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.216 -17.064 7.890 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.378 -16.442 5.867 1.00 0.00 C ATOM 0 H THR A 51 0.410 -15.142 6.938 1.00 0.00 H new ATOM 0 HA THR A 51 -2.294 -13.973 7.107 1.00 0.00 H new ATOM 0 HB THR A 51 -3.078 -16.163 7.865 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.583 -17.967 7.791 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.777 -17.453 5.784 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.095 -15.733 5.452 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.441 -16.376 5.315 1.00 0.00 H new ATOM 744 N LEU A 52 -0.060 -14.624 9.384 1.00 0.00 N ATOM 745 CA LEU A 52 0.321 -14.398 10.774 1.00 0.00 C ATOM 746 C LEU A 52 -0.135 -13.021 11.246 1.00 0.00 C ATOM 747 O LEU A 52 0.366 -11.997 10.782 1.00 0.00 O ATOM 748 CB LEU A 52 1.838 -14.529 10.936 1.00 0.00 C ATOM 749 CG LEU A 52 2.373 -15.960 10.874 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.727 -16.337 9.444 1.00 0.00 C ATOM 751 CD2 LEU A 52 3.583 -16.115 11.782 1.00 0.00 C ATOM 0 H LEU A 52 0.699 -14.951 8.786 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.170 -15.153 11.387 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.324 -13.941 10.157 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.125 -14.091 11.892 1.00 0.00 H new ATOM 0 HG LEU A 52 1.591 -16.635 11.223 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.106 -17.359 9.420 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.838 -16.265 8.818 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.492 -15.658 9.067 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.951 -17.139 11.726 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.368 -15.429 11.463 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.298 -15.888 12.809 1.00 0.00 H new ATOM 763 N MET A 53 -1.088 -13.005 12.171 1.00 0.00 N ATOM 764 CA MET A 53 -1.612 -11.755 12.707 1.00 0.00 C ATOM 765 C MET A 53 -0.482 -10.769 12.991 1.00 0.00 C ATOM 766 O MET A 53 -0.580 -9.587 12.664 1.00 0.00 O ATOM 767 CB MET A 53 -2.409 -12.017 13.987 1.00 0.00 C ATOM 768 CG MET A 53 -3.348 -13.207 13.884 1.00 0.00 C ATOM 769 SD MET A 53 -4.058 -13.392 12.237 1.00 0.00 S ATOM 770 CE MET A 53 -4.664 -11.733 11.941 1.00 0.00 C ATOM 0 H MET A 53 -1.513 -13.844 12.565 1.00 0.00 H new ATOM 0 HA MET A 53 -2.273 -11.318 11.959 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.714 -12.183 14.810 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.989 -11.127 14.233 1.00 0.00 H new ATOM 0 HG2 MET A 53 -2.806 -14.116 14.146 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.152 -13.094 14.611 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.683 -11.781 11.557 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.654 -11.170 12.874 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.024 -11.237 11.211 1.00 0.00 H new ATOM 780 N GLY A 54 0.590 -11.265 13.602 1.00 0.00 N ATOM 781 CA GLY A 54 1.722 -10.414 13.919 1.00 0.00 C ATOM 782 C GLY A 54 2.232 -9.654 12.711 1.00 0.00 C ATOM 783 O GLY A 54 2.684 -8.514 12.830 1.00 0.00 O ATOM 0 H GLY A 54 0.694 -12.240 13.883 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.434 -9.705 14.695 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.528 -11.024 14.328 1.00 0.00 H new ATOM 787 N HIS A 55 2.163 -10.286 11.544 1.00 0.00 N ATOM 788 CA HIS A 55 2.624 -9.662 10.308 1.00 0.00 C ATOM 789 C HIS A 55 1.458 -9.037 9.548 1.00 0.00 C ATOM 790 O HIS A 55 1.454 -7.837 9.278 1.00 0.00 O ATOM 791 CB HIS A 55 3.331 -10.691 9.425 1.00 0.00 C ATOM 792 CG HIS A 55 4.367 -11.492 10.151 1.00 0.00 C ATOM 793 ND1 HIS A 55 5.064 -12.528 9.566 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.825 -11.403 11.422 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.904 -13.043 10.446 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.780 -12.378 11.580 1.00 0.00 N ATOM 0 H HIS A 55 1.793 -11.229 11.428 1.00 0.00 H new ATOM 0 HA HIS A 55 3.329 -8.873 10.569 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.588 -11.369 9.005 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.802 -10.176 8.588 1.00 0.00 H new ATOM 0 HD1 HIS A 55 4.949 -12.847 8.604 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.500 -10.697 12.172 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.578 -13.868 10.268 1.00 0.00 H new ATOM 805 N GLN A 56 0.472 -9.860 9.205 1.00 0.00 N ATOM 806 CA GLN A 56 -0.698 -9.387 8.475 1.00 0.00 C ATOM 807 C GLN A 56 -1.097 -7.989 8.933 1.00 0.00 C ATOM 808 O GLN A 56 -1.459 -7.137 8.121 1.00 0.00 O ATOM 809 CB GLN A 56 -1.869 -10.353 8.665 1.00 0.00 C ATOM 810 CG GLN A 56 -1.956 -11.423 7.588 1.00 0.00 C ATOM 811 CD GLN A 56 -3.366 -11.945 7.397 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.186 -11.901 8.314 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.656 -12.443 6.201 1.00 0.00 N ATOM 0 H GLN A 56 0.460 -10.857 9.421 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.441 -9.343 7.417 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.777 -10.835 9.638 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.799 -9.785 8.677 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.593 -11.014 6.645 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.298 -12.252 7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.945 -12.460 5.470 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.590 -12.809 6.014 1.00 0.00 H new ATOM 822 N LYS A 57 -1.031 -7.759 10.240 1.00 0.00 N ATOM 823 CA LYS A 57 -1.385 -6.463 10.809 1.00 0.00 C ATOM 824 C LYS A 57 -0.452 -5.371 10.295 1.00 0.00 C ATOM 825 O LYS A 57 -0.895 -4.277 9.943 1.00 0.00 O ATOM 826 CB LYS A 57 -1.327 -6.521 12.337 1.00 0.00 C ATOM 827 CG LYS A 57 -2.335 -7.479 12.948 1.00 0.00 C ATOM 828 CD LYS A 57 -3.721 -6.859 13.021 1.00 0.00 C ATOM 829 CE LYS A 57 -3.933 -6.123 14.336 1.00 0.00 C ATOM 830 NZ LYS A 57 -3.390 -4.738 14.290 1.00 0.00 N ATOM 0 H LYS A 57 -0.735 -8.454 10.926 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.402 -6.223 10.499 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.324 -6.818 12.643 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.499 -5.522 12.737 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.375 -8.393 12.355 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.009 -7.762 13.949 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.856 -6.167 12.190 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.476 -7.638 12.913 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.998 -6.088 14.565 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.451 -6.675 15.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.904 -4.141 14.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.380 -4.753 14.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.506 -4.351 13.332 1.00 0.00 H new ATOM 844 N LYS A 58 0.841 -5.674 10.253 1.00 0.00 N ATOM 845 CA LYS A 58 1.836 -4.720 9.780 1.00 0.00 C ATOM 846 C LYS A 58 1.544 -4.296 8.344 1.00 0.00 C ATOM 847 O LYS A 58 1.246 -3.131 8.080 1.00 0.00 O ATOM 848 CB LYS A 58 3.238 -5.328 9.869 1.00 0.00 C ATOM 849 CG LYS A 58 3.935 -5.059 11.191 1.00 0.00 C ATOM 850 CD LYS A 58 3.126 -5.584 12.365 1.00 0.00 C ATOM 851 CE LYS A 58 2.160 -4.533 12.891 1.00 0.00 C ATOM 852 NZ LYS A 58 1.775 -4.793 14.306 1.00 0.00 N ATOM 0 H LYS A 58 1.224 -6.574 10.541 1.00 0.00 H new ATOM 0 HA LYS A 58 1.788 -3.837 10.417 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.168 -6.405 9.717 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.849 -4.931 9.058 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.919 -5.529 11.187 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.094 -3.987 11.308 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.570 -6.470 12.058 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.800 -5.892 13.164 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.619 -3.547 12.815 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.266 -4.517 12.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.116 -4.055 14.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.314 -5.723 14.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.625 -4.783 14.905 1.00 0.00 H new ATOM 866 N ILE A 59 1.631 -5.248 7.422 1.00 0.00 N ATOM 867 CA ILE A 59 1.374 -4.973 6.014 1.00 0.00 C ATOM 868 C ILE A 59 0.063 -4.215 5.833 1.00 0.00 C ATOM 869 O ILE A 59 0.054 -3.069 5.384 1.00 0.00 O ATOM 870 CB ILE A 59 1.321 -6.271 5.187 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.627 -7.052 5.339 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.053 -5.956 3.723 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.560 -8.457 4.783 1.00 0.00 C ATOM 0 H ILE A 59 1.878 -6.217 7.625 1.00 0.00 H new ATOM 0 HA ILE A 59 2.200 -4.358 5.657 1.00 0.00 H new ATOM 0 HB ILE A 59 0.505 -6.889 5.561 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.426 -6.509 4.835 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.891 -7.100 6.395 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.018 -6.884 3.152 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.099 -5.438 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.850 -5.321 3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.521 -8.951 4.926 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.783 -9.018 5.303 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.327 -8.416 3.719 1.00 0.00 H new ATOM 885 N LEU A 60 -1.042 -4.861 6.187 1.00 0.00 N ATOM 886 CA LEU A 60 -2.359 -4.247 6.066 1.00 0.00 C ATOM 887 C LEU A 60 -2.389 -2.884 6.749 1.00 0.00 C ATOM 888 O LEU A 60 -2.690 -1.869 6.121 1.00 0.00 O ATOM 889 CB LEU A 60 -3.428 -5.159 6.673 1.00 0.00 C ATOM 890 CG LEU A 60 -3.977 -6.229 5.730 1.00 0.00 C ATOM 891 CD1 LEU A 60 -4.852 -7.214 6.490 1.00 0.00 C ATOM 892 CD2 LEU A 60 -4.758 -5.587 4.593 1.00 0.00 C ATOM 0 H LEU A 60 -1.052 -5.810 6.560 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.571 -4.106 5.006 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.009 -5.651 7.551 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.257 -4.541 7.019 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.136 -6.776 5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.234 -7.968 5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.263 -7.698 7.269 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.688 -6.682 6.945 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.142 -6.363 3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.591 -5.014 5.001 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.102 -4.923 4.031 1.00 0.00 H new ATOM 904 N GLY A 61 -2.076 -2.869 8.041 1.00 0.00 N ATOM 905 CA GLY A 61 -2.073 -1.625 8.789 1.00 0.00 C ATOM 906 C GLY A 61 -1.167 -0.579 8.171 1.00 0.00 C ATOM 907 O GLY A 61 -1.410 0.620 8.307 1.00 0.00 O ATOM 0 H GLY A 61 -1.825 -3.696 8.583 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.089 -1.235 8.843 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.752 -1.821 9.812 1.00 0.00 H new ATOM 911 N SER A 62 -0.119 -1.032 7.491 1.00 0.00 N ATOM 912 CA SER A 62 0.829 -0.126 6.854 1.00 0.00 C ATOM 913 C SER A 62 0.253 0.441 5.560 1.00 0.00 C ATOM 914 O SER A 62 0.607 1.544 5.141 1.00 0.00 O ATOM 915 CB SER A 62 2.145 -0.851 6.565 1.00 0.00 C ATOM 916 OG SER A 62 3.117 0.042 6.051 1.00 0.00 O ATOM 0 H SER A 62 0.095 -2.022 7.367 1.00 0.00 H new ATOM 0 HA SER A 62 1.020 0.700 7.539 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.518 -1.312 7.479 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.971 -1.655 5.850 1.00 0.00 H new ATOM 0 HG SER A 62 3.519 0.547 6.788 1.00 0.00 H new ATOM 922 N ILE A 63 -0.635 -0.321 4.931 1.00 0.00 N ATOM 923 CA ILE A 63 -1.261 0.105 3.686 1.00 0.00 C ATOM 924 C ILE A 63 -2.471 0.994 3.955 1.00 0.00 C ATOM 925 O ILE A 63 -2.614 2.061 3.358 1.00 0.00 O ATOM 926 CB ILE A 63 -1.703 -1.101 2.836 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.491 -1.955 2.456 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.438 -0.630 1.590 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.860 -3.316 1.907 1.00 0.00 C ATOM 0 H ILE A 63 -0.937 -1.237 5.263 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.511 0.672 3.134 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.385 -1.713 3.426 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.101 -1.421 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.141 -2.085 3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.744 -1.494 1.000 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.320 -0.059 1.882 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.778 0.001 0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.047 -3.867 1.659 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.427 -3.869 2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.467 -3.194 1.010 1.00 0.00 H new ATOM 941 N GLN A 64 -3.338 0.546 4.857 1.00 0.00 N ATOM 942 CA GLN A 64 -4.536 1.301 5.205 1.00 0.00 C ATOM 943 C GLN A 64 -4.192 2.754 5.516 1.00 0.00 C ATOM 944 O GLN A 64 -5.006 3.655 5.308 1.00 0.00 O ATOM 945 CB GLN A 64 -5.236 0.663 6.406 1.00 0.00 C ATOM 946 CG GLN A 64 -4.768 1.210 7.745 1.00 0.00 C ATOM 947 CD GLN A 64 -5.518 2.462 8.157 1.00 0.00 C ATOM 948 OE1 GLN A 64 -6.285 3.026 7.376 1.00 0.00 O ATOM 949 NE2 GLN A 64 -5.298 2.905 9.390 1.00 0.00 N ATOM 0 H GLN A 64 -3.234 -0.335 5.360 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.209 1.281 4.348 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.311 0.820 6.315 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.068 -0.414 6.384 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -4.897 0.445 8.511 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -3.702 1.431 7.691 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.654 2.406 10.004 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.773 3.744 9.723 1.00 0.00 H new ATOM 958 N THR A 65 -2.980 2.977 6.016 1.00 0.00 N ATOM 959 CA THR A 65 -2.529 4.320 6.357 1.00 0.00 C ATOM 960 C THR A 65 -1.845 4.988 5.170 1.00 0.00 C ATOM 961 O THR A 65 -1.883 6.210 5.027 1.00 0.00 O ATOM 962 CB THR A 65 -1.556 4.299 7.551 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.273 5.637 7.976 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.259 3.595 7.180 1.00 0.00 C ATOM 0 H THR A 65 -2.293 2.244 6.194 1.00 0.00 H new ATOM 0 HA THR A 65 -3.416 4.892 6.630 1.00 0.00 H new ATOM 0 HB THR A 65 -2.028 3.751 8.366 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.655 5.615 8.736 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.412 3.593 8.039 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.474 2.568 6.885 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.215 4.119 6.350 1.00 0.00 H new ATOM 972 N MET A 66 -1.221 4.179 4.321 1.00 0.00 N ATOM 973 CA MET A 66 -0.530 4.693 3.144 1.00 0.00 C ATOM 974 C MET A 66 -1.520 5.296 2.152 1.00 0.00 C ATOM 975 O MET A 66 -1.204 6.259 1.454 1.00 0.00 O ATOM 976 CB MET A 66 0.271 3.578 2.469 1.00 0.00 C ATOM 977 CG MET A 66 1.713 3.492 2.944 1.00 0.00 C ATOM 978 SD MET A 66 2.802 2.732 1.725 1.00 0.00 S ATOM 979 CE MET A 66 1.962 1.175 1.445 1.00 0.00 C ATOM 0 H MET A 66 -1.179 3.165 4.426 1.00 0.00 H new ATOM 0 HA MET A 66 0.154 5.477 3.469 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.222 2.624 2.655 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.261 3.736 1.391 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.076 4.494 3.175 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.753 2.917 3.869 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.627 0.493 0.915 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.681 0.736 2.402 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.067 1.347 0.847 1.00 0.00 H new