USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 517 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 41 THR OG1 : rot 109:sc= 1.25 USER MOD Set 1.2: A 44 GLN : amide:sc= -1.99! C(o=-0.74!,f=-8.2!) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.00937 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 1.1 (180deg=0.564) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.168 USER MOD Single : A 16 HIS : no HD1:sc= -0.335 X(o=-0.33,f=-0.037) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.14) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.005) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0516) USER MOD Single : A 31 LYS NZ :NH3+ 171:sc=-0.000191 (180deg=-0.0964) USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= 1.06 (180deg=0.981) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 2.45 (180deg=2.13) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 THR OG1 : rot -34:sc= 0.0636 USER MOD Single : A 40 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0217) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc=-0.00346 X(o=-0.0035,f=-0.16) USER MOD Single : A 50 GLN : amide:sc= -0.0357 K(o=-0.036,f=-2.1) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.0133 X(o=-0.013,f=-0.013) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 40.249 48.467 30.543 1.00 0.00 N ATOM 2 CA GLY A 1 39.440 49.690 30.658 1.00 0.00 C ATOM 3 C GLY A 1 40.012 50.813 29.807 1.00 0.00 C ATOM 4 O GLY A 1 41.233 50.996 29.799 1.00 0.00 O ATOM 0 H1 GLY A 1 40.358 48.033 31.482 1.00 0.00 H new ATOM 0 H2 GLY A 1 39.776 47.796 29.904 1.00 0.00 H new ATOM 0 H3 GLY A 1 41.187 48.706 30.161 1.00 0.00 H new ATOM 0 HA2 GLY A 1 38.416 49.482 30.348 1.00 0.00 H new ATOM 0 HA3 GLY A 1 39.400 50.005 31.701 1.00 0.00 H new ATOM 10 N PRO A 2 39.176 51.593 29.093 1.00 0.00 N ATOM 11 CA PRO A 2 39.620 52.778 28.357 1.00 0.00 C ATOM 12 C PRO A 2 40.193 53.830 29.315 1.00 0.00 C ATOM 13 O PRO A 2 39.766 53.942 30.466 1.00 0.00 O ATOM 14 CB PRO A 2 38.383 53.298 27.616 1.00 0.00 C ATOM 15 CG PRO A 2 37.225 52.827 28.492 1.00 0.00 C ATOM 16 CD PRO A 2 37.726 51.495 29.049 1.00 0.00 C ATOM 0 HA PRO A 2 40.421 52.543 27.656 1.00 0.00 H new ATOM 0 HB2 PRO A 2 38.399 54.384 27.520 1.00 0.00 H new ATOM 0 HB3 PRO A 2 38.317 52.889 26.608 1.00 0.00 H new ATOM 0 HG2 PRO A 2 37.007 53.539 29.288 1.00 0.00 H new ATOM 0 HG3 PRO A 2 36.309 52.703 27.915 1.00 0.00 H new ATOM 0 HD2 PRO A 2 37.318 51.311 30.043 1.00 0.00 H new ATOM 0 HD3 PRO A 2 37.411 50.665 28.416 1.00 0.00 H new ATOM 24 N LEU A 3 41.188 54.590 28.858 1.00 0.00 N ATOM 25 CA LEU A 3 41.950 55.561 29.661 1.00 0.00 C ATOM 26 C LEU A 3 42.661 54.952 30.895 1.00 0.00 C ATOM 27 O LEU A 3 43.123 55.691 31.768 1.00 0.00 O ATOM 28 CB LEU A 3 41.079 56.793 30.003 1.00 0.00 C ATOM 29 CG LEU A 3 40.335 57.444 28.819 1.00 0.00 C ATOM 30 CD1 LEU A 3 39.558 58.665 29.311 1.00 0.00 C ATOM 31 CD2 LEU A 3 41.285 57.904 27.712 1.00 0.00 C ATOM 0 H LEU A 3 41.500 54.549 27.888 1.00 0.00 H new ATOM 0 HA LEU A 3 42.774 55.901 29.034 1.00 0.00 H new ATOM 0 HB2 LEU A 3 40.343 56.497 30.750 1.00 0.00 H new ATOM 0 HB3 LEU A 3 41.716 57.547 30.465 1.00 0.00 H new ATOM 0 HG LEU A 3 39.668 56.685 28.409 1.00 0.00 H new ATOM 0 HD11 LEU A 3 39.033 59.124 28.473 1.00 0.00 H new ATOM 0 HD12 LEU A 3 38.836 58.356 30.067 1.00 0.00 H new ATOM 0 HD13 LEU A 3 40.251 59.387 29.744 1.00 0.00 H new ATOM 0 HD21 LEU A 3 40.710 58.355 26.903 1.00 0.00 H new ATOM 0 HD22 LEU A 3 41.983 58.638 28.114 1.00 0.00 H new ATOM 0 HD23 LEU A 3 41.840 57.047 27.329 1.00 0.00 H new ATOM 43 N GLY A 4 42.751 53.619 30.985 1.00 0.00 N ATOM 44 CA GLY A 4 43.461 52.877 32.034 1.00 0.00 C ATOM 45 C GLY A 4 42.839 52.927 33.436 1.00 0.00 C ATOM 46 O GLY A 4 43.503 52.522 34.395 1.00 0.00 O ATOM 0 H GLY A 4 42.313 53.003 30.300 1.00 0.00 H new ATOM 0 HA2 GLY A 4 43.532 51.833 31.727 1.00 0.00 H new ATOM 0 HA3 GLY A 4 44.479 53.261 32.097 1.00 0.00 H new ATOM 50 N SER A 5 41.608 53.429 33.586 1.00 0.00 N ATOM 51 CA SER A 5 41.013 53.742 34.897 1.00 0.00 C ATOM 52 C SER A 5 40.771 52.517 35.789 1.00 0.00 C ATOM 53 O SER A 5 41.158 52.549 36.957 1.00 0.00 O ATOM 54 CB SER A 5 39.727 54.560 34.724 1.00 0.00 C ATOM 55 OG SER A 5 39.982 55.709 33.925 1.00 0.00 O ATOM 0 H SER A 5 40.991 53.632 32.800 1.00 0.00 H new ATOM 0 HA SER A 5 41.755 54.340 35.425 1.00 0.00 H new ATOM 0 HB2 SER A 5 38.957 53.946 34.257 1.00 0.00 H new ATOM 0 HB3 SER A 5 39.346 54.863 35.699 1.00 0.00 H new ATOM 0 HG SER A 5 39.155 56.224 33.819 1.00 0.00 H new ATOM 61 N LYS A 6 40.191 51.424 35.274 1.00 0.00 N ATOM 62 CA LYS A 6 39.974 50.190 36.057 1.00 0.00 C ATOM 63 C LYS A 6 41.273 49.400 36.286 1.00 0.00 C ATOM 64 O LYS A 6 41.823 48.821 35.346 1.00 0.00 O ATOM 65 CB LYS A 6 38.907 49.313 35.380 1.00 0.00 C ATOM 66 CG LYS A 6 37.493 49.866 35.617 1.00 0.00 C ATOM 67 CD LYS A 6 36.427 48.935 35.029 1.00 0.00 C ATOM 68 CE LYS A 6 35.035 49.485 35.347 1.00 0.00 C ATOM 69 NZ LYS A 6 33.972 48.560 34.899 1.00 0.00 N1+ ATOM 0 H LYS A 6 39.860 51.366 34.311 1.00 0.00 H new ATOM 0 HA LYS A 6 39.616 50.489 37.042 1.00 0.00 H new ATOM 0 HB2 LYS A 6 39.104 49.260 34.309 1.00 0.00 H new ATOM 0 HB3 LYS A 6 38.971 48.296 35.767 1.00 0.00 H new ATOM 0 HG2 LYS A 6 37.322 49.989 36.687 1.00 0.00 H new ATOM 0 HG3 LYS A 6 37.406 50.854 35.165 1.00 0.00 H new ATOM 0 HD2 LYS A 6 36.558 48.851 33.950 1.00 0.00 H new ATOM 0 HD3 LYS A 6 36.537 47.933 35.443 1.00 0.00 H new ATOM 0 HE2 LYS A 6 34.945 49.652 36.420 1.00 0.00 H new ATOM 0 HE3 LYS A 6 34.905 50.452 34.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 33.059 49.058 34.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 34.188 48.221 33.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 33.920 47.750 35.549 1.00 0.00 H new ATOM 83 N LYS A 7 41.758 49.339 37.532 1.00 0.00 N ATOM 84 CA LYS A 7 42.859 48.449 37.979 1.00 0.00 C ATOM 85 C LYS A 7 42.363 47.068 38.442 1.00 0.00 C ATOM 86 O LYS A 7 43.134 46.106 38.455 1.00 0.00 O ATOM 87 CB LYS A 7 43.718 49.156 39.047 1.00 0.00 C ATOM 88 CG LYS A 7 43.016 49.436 40.387 1.00 0.00 C ATOM 89 CD LYS A 7 43.946 50.203 41.336 1.00 0.00 C ATOM 90 CE LYS A 7 43.207 50.578 42.623 1.00 0.00 C ATOM 91 NZ LYS A 7 44.054 51.430 43.486 1.00 0.00 N1+ ATOM 0 H LYS A 7 41.391 49.920 38.286 1.00 0.00 H new ATOM 0 HA LYS A 7 43.492 48.249 37.115 1.00 0.00 H new ATOM 0 HB2 LYS A 7 44.600 48.546 39.240 1.00 0.00 H new ATOM 0 HB3 LYS A 7 44.069 50.103 38.637 1.00 0.00 H new ATOM 0 HG2 LYS A 7 42.108 50.014 40.214 1.00 0.00 H new ATOM 0 HG3 LYS A 7 42.713 48.496 40.848 1.00 0.00 H new ATOM 0 HD2 LYS A 7 44.817 49.592 41.574 1.00 0.00 H new ATOM 0 HD3 LYS A 7 44.314 51.104 40.845 1.00 0.00 H new ATOM 0 HE2 LYS A 7 42.285 51.104 42.378 1.00 0.00 H new ATOM 0 HE3 LYS A 7 42.924 49.674 43.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 43.533 51.672 44.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 44.923 50.916 43.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 44.303 52.302 42.976 1.00 0.00 H new ATOM 105 N ARG A 8 41.071 46.970 38.770 1.00 0.00 N ATOM 106 CA ARG A 8 40.294 45.748 39.035 1.00 0.00 C ATOM 107 C ARG A 8 38.877 45.895 38.475 1.00 0.00 C ATOM 108 O ARG A 8 38.490 46.985 38.052 1.00 0.00 O ATOM 109 CB ARG A 8 40.299 45.423 40.541 1.00 0.00 C ATOM 110 CG ARG A 8 39.702 46.523 41.440 1.00 0.00 C ATOM 111 CD ARG A 8 39.532 46.047 42.889 1.00 0.00 C ATOM 112 NE ARG A 8 40.807 45.639 43.507 1.00 0.00 N ATOM 113 CZ ARG A 8 41.646 46.405 44.183 1.00 0.00 C ATOM 114 NH1 ARG A 8 41.492 47.685 44.357 1.00 0.00 N1+ ATOM 115 NH2 ARG A 8 42.712 45.904 44.722 1.00 0.00 N ATOM 0 H ARG A 8 40.494 47.806 38.865 1.00 0.00 H new ATOM 0 HA ARG A 8 40.760 44.904 38.526 1.00 0.00 H new ATOM 0 HB2 ARG A 8 39.742 44.500 40.701 1.00 0.00 H new ATOM 0 HB3 ARG A 8 41.326 45.234 40.855 1.00 0.00 H new ATOM 0 HG2 ARG A 8 40.349 47.400 41.419 1.00 0.00 H new ATOM 0 HG3 ARG A 8 38.735 46.831 41.043 1.00 0.00 H new ATOM 0 HD2 ARG A 8 39.086 46.847 43.480 1.00 0.00 H new ATOM 0 HD3 ARG A 8 38.837 45.208 42.912 1.00 0.00 H new ATOM 0 HE ARG A 8 41.070 44.659 43.401 1.00 0.00 H new ATOM 0 HH11 ARG A 8 40.682 48.160 43.959 1.00 0.00 H new ATOM 0 HH12 ARG A 8 42.181 48.214 44.891 1.00 0.00 H new ATOM 0 HH21 ARG A 8 42.912 44.908 44.627 1.00 0.00 H new ATOM 0 HH22 ARG A 8 43.352 46.505 45.241 1.00 0.00 H new ATOM 129 N GLU A 9 38.082 44.830 38.490 1.00 0.00 N ATOM 130 CA GLU A 9 36.724 44.831 37.929 1.00 0.00 C ATOM 131 C GLU A 9 35.705 44.136 38.844 1.00 0.00 C ATOM 132 O GLU A 9 36.037 43.201 39.580 1.00 0.00 O ATOM 133 CB GLU A 9 36.783 44.216 36.520 1.00 0.00 C ATOM 134 CG GLU A 9 35.455 44.047 35.760 1.00 0.00 C ATOM 135 CD GLU A 9 34.756 45.369 35.413 1.00 0.00 C ATOM 136 OE1 GLU A 9 34.455 45.591 34.212 1.00 0.00 O ATOM 137 OE2 GLU A 9 34.471 46.194 36.312 1.00 0.00 O1- ATOM 0 H GLU A 9 38.358 43.934 38.893 1.00 0.00 H new ATOM 0 HA GLU A 9 36.364 45.857 37.855 1.00 0.00 H new ATOM 0 HB2 GLU A 9 37.442 44.834 35.911 1.00 0.00 H new ATOM 0 HB3 GLU A 9 37.251 43.235 36.601 1.00 0.00 H new ATOM 0 HG2 GLU A 9 35.644 43.496 34.839 1.00 0.00 H new ATOM 0 HG3 GLU A 9 34.780 43.439 36.362 1.00 0.00 H new ATOM 144 N VAL A 10 34.447 44.576 38.767 1.00 0.00 N ATOM 145 CA VAL A 10 33.292 43.994 39.463 1.00 0.00 C ATOM 146 C VAL A 10 32.292 43.490 38.421 1.00 0.00 C ATOM 147 O VAL A 10 31.740 44.280 37.650 1.00 0.00 O ATOM 148 CB VAL A 10 32.654 45.015 40.429 1.00 0.00 C ATOM 149 CG1 VAL A 10 31.396 44.454 41.107 1.00 0.00 C ATOM 150 CG2 VAL A 10 33.637 45.425 41.534 1.00 0.00 C ATOM 0 H VAL A 10 34.192 45.381 38.195 1.00 0.00 H new ATOM 0 HA VAL A 10 33.616 43.152 40.075 1.00 0.00 H new ATOM 0 HB VAL A 10 32.387 45.879 39.820 1.00 0.00 H new ATOM 0 HG11 VAL A 10 30.979 45.205 41.778 1.00 0.00 H new ATOM 0 HG12 VAL A 10 30.658 44.196 40.348 1.00 0.00 H new ATOM 0 HG13 VAL A 10 31.657 43.562 41.677 1.00 0.00 H new ATOM 0 HG21 VAL A 10 33.158 46.145 42.198 1.00 0.00 H new ATOM 0 HG22 VAL A 10 33.931 44.544 42.105 1.00 0.00 H new ATOM 0 HG23 VAL A 10 34.521 45.878 41.085 1.00 0.00 H new ATOM 160 N TRP A 11 32.070 42.174 38.384 1.00 0.00 N ATOM 161 CA TRP A 11 31.095 41.527 37.497 1.00 0.00 C ATOM 162 C TRP A 11 29.646 41.908 37.830 1.00 0.00 C ATOM 163 O TRP A 11 29.309 42.215 38.975 1.00 0.00 O ATOM 164 CB TRP A 11 31.265 40.004 37.574 1.00 0.00 C ATOM 165 CG TRP A 11 32.273 39.414 36.638 1.00 0.00 C ATOM 166 CD1 TRP A 11 33.440 38.817 36.987 1.00 0.00 C ATOM 167 CD2 TRP A 11 32.154 39.245 35.189 1.00 0.00 C ATOM 168 NE1 TRP A 11 34.033 38.280 35.866 1.00 0.00 N ATOM 169 CE2 TRP A 11 33.275 38.494 34.740 1.00 0.00 C ATOM 170 CE3 TRP A 11 31.202 39.613 34.210 1.00 0.00 C ATOM 171 CZ2 TRP A 11 33.428 38.110 33.407 1.00 0.00 C ATOM 172 CZ3 TRP A 11 31.382 39.258 32.855 1.00 0.00 C ATOM 173 CH2 TRP A 11 32.485 38.503 32.453 1.00 0.00 C ATOM 0 H TRP A 11 32.571 41.515 38.980 1.00 0.00 H new ATOM 0 HA TRP A 11 31.292 41.880 36.485 1.00 0.00 H new ATOM 0 HB2 TRP A 11 31.545 39.740 38.594 1.00 0.00 H new ATOM 0 HB3 TRP A 11 30.299 39.539 37.378 1.00 0.00 H new ATOM 0 HD1 TRP A 11 33.842 38.770 37.988 1.00 0.00 H new ATOM 0 HE1 TRP A 11 34.925 37.785 35.871 1.00 0.00 H new ATOM 0 HE3 TRP A 11 30.326 40.173 34.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 34.275 37.509 33.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 30.657 39.575 32.120 1.00 0.00 H new ATOM 0 HH2 TRP A 11 32.608 38.226 31.417 1.00 0.00 H new ATOM 184 N THR A 12 28.770 41.846 36.822 1.00 0.00 N ATOM 185 CA THR A 12 27.327 42.134 36.937 1.00 0.00 C ATOM 186 C THR A 12 26.517 41.087 36.163 1.00 0.00 C ATOM 187 O THR A 12 27.095 40.318 35.390 1.00 0.00 O ATOM 188 CB THR A 12 27.001 43.568 36.477 1.00 0.00 C ATOM 189 OG1 THR A 12 26.890 43.639 35.077 1.00 0.00 O ATOM 190 CG2 THR A 12 28.055 44.596 36.889 1.00 0.00 C ATOM 0 H THR A 12 29.048 41.587 35.875 1.00 0.00 H new ATOM 0 HA THR A 12 27.043 42.071 37.988 1.00 0.00 H new ATOM 0 HB THR A 12 26.057 43.806 36.968 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.681 44.559 34.812 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.760 45.583 36.532 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.140 44.614 37.975 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.017 44.325 36.454 1.00 0.00 H new ATOM 198 N ASP A 13 25.201 40.999 36.367 1.00 0.00 N ATOM 199 CA ASP A 13 24.331 40.060 35.636 1.00 0.00 C ATOM 200 C ASP A 13 24.082 40.484 34.180 1.00 0.00 C ATOM 201 O ASP A 13 23.878 39.631 33.312 1.00 0.00 O ATOM 202 CB ASP A 13 23.006 39.880 36.389 1.00 0.00 C ATOM 203 CG ASP A 13 23.216 39.396 37.821 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.105 40.210 38.770 1.00 0.00 O ATOM 205 OD2 ASP A 13 23.469 38.182 38.018 1.00 0.00 O1- ATOM 0 H ASP A 13 24.702 41.576 37.044 1.00 0.00 H new ATOM 0 HA ASP A 13 24.854 39.105 35.589 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.467 40.827 36.403 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.381 39.165 35.854 1.00 0.00 H new ATOM 210 N ALA A 14 24.154 41.789 33.905 1.00 0.00 N ATOM 211 CA ALA A 14 24.146 42.345 32.555 1.00 0.00 C ATOM 212 C ALA A 14 25.504 42.195 31.828 1.00 0.00 C ATOM 213 O ALA A 14 25.532 42.186 30.596 1.00 0.00 O ATOM 214 CB ALA A 14 23.731 43.816 32.660 1.00 0.00 C ATOM 0 H ALA A 14 24.221 42.501 34.632 1.00 0.00 H new ATOM 0 HA ALA A 14 23.435 41.785 31.947 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.715 44.262 31.665 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.737 43.883 33.103 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.445 44.352 33.286 1.00 0.00 H new ATOM 220 N GLU A 15 26.623 42.060 32.554 1.00 0.00 N ATOM 221 CA GLU A 15 27.947 41.850 31.963 1.00 0.00 C ATOM 222 C GLU A 15 28.182 40.352 31.712 1.00 0.00 C ATOM 223 O GLU A 15 28.698 39.968 30.660 1.00 0.00 O ATOM 224 CB GLU A 15 29.021 42.483 32.869 1.00 0.00 C ATOM 225 CG GLU A 15 30.447 42.479 32.286 1.00 0.00 C ATOM 226 CD GLU A 15 30.793 43.748 31.508 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.790 44.413 31.876 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.083 44.082 30.534 1.00 0.00 O1- ATOM 0 H GLU A 15 26.632 42.094 33.573 1.00 0.00 H new ATOM 0 HA GLU A 15 28.010 42.343 30.993 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.734 43.513 33.082 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.032 41.952 33.821 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.163 42.355 33.099 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.559 41.617 31.628 1.00 0.00 H new ATOM 235 N HIS A 16 27.753 39.477 32.639 1.00 0.00 N ATOM 236 CA HIS A 16 27.929 38.025 32.517 1.00 0.00 C ATOM 237 C HIS A 16 27.267 37.470 31.251 1.00 0.00 C ATOM 238 O HIS A 16 27.857 36.642 30.555 1.00 0.00 O ATOM 239 CB HIS A 16 27.474 37.288 33.799 1.00 0.00 C ATOM 240 CG HIS A 16 26.355 36.283 33.634 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.010 36.558 33.882 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.457 35.027 33.107 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.332 35.475 33.467 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.172 34.538 33.007 1.00 0.00 N ATOM 0 H HIS A 16 27.274 39.761 33.494 1.00 0.00 H new ATOM 0 HA HIS A 16 28.997 37.835 32.409 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.337 36.773 34.222 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.159 38.034 34.529 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.366 34.517 32.824 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.257 35.374 33.500 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.907 33.622 32.646 1.00 0.00 H new ATOM 252 N ALA A 17 26.102 38.018 30.897 1.00 0.00 N ATOM 253 CA ALA A 17 25.385 37.697 29.674 1.00 0.00 C ATOM 254 C ALA A 17 26.202 37.935 28.381 1.00 0.00 C ATOM 255 O ALA A 17 25.821 37.409 27.334 1.00 0.00 O ATOM 256 CB ALA A 17 24.085 38.509 29.682 1.00 0.00 C ATOM 0 H ALA A 17 25.625 38.713 31.471 1.00 0.00 H new ATOM 0 HA ALA A 17 25.180 36.626 29.661 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.517 38.295 28.777 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.492 38.238 30.555 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.321 39.573 29.719 1.00 0.00 H new ATOM 262 N LYS A 18 27.316 38.686 28.410 1.00 0.00 N ATOM 263 CA LYS A 18 28.268 38.815 27.294 1.00 0.00 C ATOM 264 C LYS A 18 29.276 37.657 27.258 1.00 0.00 C ATOM 265 O LYS A 18 29.518 37.071 26.210 1.00 0.00 O ATOM 266 CB LYS A 18 28.998 40.139 27.407 1.00 0.00 C ATOM 267 CG LYS A 18 28.042 41.344 27.469 1.00 0.00 C ATOM 268 CD LYS A 18 28.957 42.550 27.516 1.00 0.00 C ATOM 269 CE LYS A 18 28.237 43.888 27.709 1.00 0.00 C ATOM 270 NZ LYS A 18 29.219 44.946 28.044 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.585 39.232 29.228 1.00 0.00 H new ATOM 0 HA LYS A 18 27.702 38.779 26.363 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.622 40.130 28.301 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.666 40.254 26.553 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.387 41.376 26.599 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.401 41.297 28.349 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.672 42.416 28.328 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.531 42.591 26.590 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.698 44.155 26.800 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.497 43.801 28.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.750 45.874 28.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.604 44.774 28.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.993 44.934 27.349 1.00 0.00 H new ATOM 284 N PHE A 19 29.852 37.291 28.404 1.00 0.00 N ATOM 285 CA PHE A 19 30.840 36.198 28.518 1.00 0.00 C ATOM 286 C PHE A 19 30.281 34.877 28.000 1.00 0.00 C ATOM 287 O PHE A 19 30.976 34.133 27.310 1.00 0.00 O ATOM 288 CB PHE A 19 31.380 36.123 29.969 1.00 0.00 C ATOM 289 CG PHE A 19 30.995 34.924 30.836 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.361 33.612 30.473 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.347 35.121 32.070 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.956 32.519 31.248 1.00 0.00 C ATOM 293 CE2 PHE A 19 29.972 34.026 32.868 1.00 0.00 C ATOM 294 CZ PHE A 19 30.230 32.724 32.427 1.00 0.00 C ATOM 0 H PHE A 19 29.648 37.746 29.294 1.00 0.00 H new ATOM 0 HA PHE A 19 31.692 36.415 27.874 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.468 36.158 29.919 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.056 37.024 30.489 1.00 0.00 H new ATOM 0 HD1 PHE A 19 31.959 33.449 29.589 1.00 0.00 H new ATOM 0 HD2 PHE A 19 30.135 36.125 32.408 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.204 31.515 30.936 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.486 34.190 33.819 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.870 31.879 32.995 1.00 0.00 H new ATOM 304 N VAL A 20 29.000 34.648 28.278 1.00 0.00 N ATOM 305 CA VAL A 20 28.261 33.437 27.874 1.00 0.00 C ATOM 306 C VAL A 20 28.153 33.300 26.345 1.00 0.00 C ATOM 307 O VAL A 20 27.989 32.195 25.832 1.00 0.00 O ATOM 308 CB VAL A 20 26.899 33.411 28.599 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.933 32.333 28.105 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.109 33.184 30.102 1.00 0.00 C ATOM 0 H VAL A 20 28.427 35.309 28.802 1.00 0.00 H new ATOM 0 HA VAL A 20 28.819 32.553 28.183 1.00 0.00 H new ATOM 0 HB VAL A 20 26.449 34.380 28.383 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.003 32.390 28.671 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.724 32.489 27.047 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.383 31.350 28.244 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.143 33.167 30.606 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.617 32.232 30.259 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.717 33.991 30.510 1.00 0.00 H new ATOM 320 N GLU A 21 28.341 34.386 25.591 1.00 0.00 N ATOM 321 CA GLU A 21 28.316 34.382 24.125 1.00 0.00 C ATOM 322 C GLU A 21 29.632 33.918 23.535 1.00 0.00 C ATOM 323 O GLU A 21 29.636 33.092 22.630 1.00 0.00 O ATOM 324 CB GLU A 21 28.048 35.793 23.578 1.00 0.00 C ATOM 325 CG GLU A 21 26.840 36.472 24.208 1.00 0.00 C ATOM 326 CD GLU A 21 25.523 35.864 23.702 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.224 35.997 22.484 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.777 35.224 24.477 1.00 0.00 O1- ATOM 0 H GLU A 21 28.518 35.309 25.988 1.00 0.00 H new ATOM 0 HA GLU A 21 27.520 33.694 23.840 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.930 36.412 23.745 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.899 35.733 22.500 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.893 36.377 25.293 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.861 37.538 23.980 1.00 0.00 H new ATOM 335 N GLY A 22 30.758 34.386 24.079 1.00 0.00 N ATOM 336 CA GLY A 22 32.079 33.926 23.655 1.00 0.00 C ATOM 337 C GLY A 22 32.255 32.400 23.769 1.00 0.00 C ATOM 338 O GLY A 22 33.057 31.831 23.032 1.00 0.00 O ATOM 0 H GLY A 22 30.779 35.088 24.819 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.248 34.229 22.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.840 34.419 24.260 1.00 0.00 H new ATOM 342 N LEU A 23 31.441 31.713 24.583 1.00 0.00 N ATOM 343 CA LEU A 23 31.428 30.235 24.657 1.00 0.00 C ATOM 344 C LEU A 23 30.829 29.565 23.400 1.00 0.00 C ATOM 345 O LEU A 23 31.053 28.382 23.154 1.00 0.00 O ATOM 346 CB LEU A 23 30.682 29.741 25.913 1.00 0.00 C ATOM 347 CG LEU A 23 30.731 30.625 27.168 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.993 29.967 28.327 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.159 30.879 27.615 1.00 0.00 C ATOM 0 H LEU A 23 30.772 32.160 25.210 1.00 0.00 H new ATOM 0 HA LEU A 23 32.475 29.938 24.716 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.635 29.596 25.646 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.082 28.762 26.177 1.00 0.00 H new ATOM 0 HG LEU A 23 30.254 31.568 26.901 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.042 30.613 29.204 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.950 29.809 28.051 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.457 29.008 28.556 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.155 31.508 28.505 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.643 29.929 27.843 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.706 31.382 26.818 1.00 0.00 H new ATOM 361 N ALA A 24 30.087 30.320 22.590 1.00 0.00 N ATOM 362 CA ALA A 24 29.616 29.935 21.256 1.00 0.00 C ATOM 363 C ALA A 24 30.540 30.430 20.116 1.00 0.00 C ATOM 364 O ALA A 24 30.532 29.857 19.026 1.00 0.00 O ATOM 365 CB ALA A 24 28.190 30.484 21.099 1.00 0.00 C ATOM 0 H ALA A 24 29.784 31.257 22.855 1.00 0.00 H new ATOM 0 HA ALA A 24 29.628 28.848 21.173 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.804 30.217 20.115 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.548 30.056 21.869 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.205 31.569 21.201 1.00 0.00 H new ATOM 371 N LEU A 25 31.334 31.490 20.336 1.00 0.00 N ATOM 372 CA LEU A 25 32.248 32.071 19.329 1.00 0.00 C ATOM 373 C LEU A 25 33.603 31.363 19.311 1.00 0.00 C ATOM 374 O LEU A 25 34.048 30.866 18.280 1.00 0.00 O ATOM 375 CB LEU A 25 32.453 33.588 19.570 1.00 0.00 C ATOM 376 CG LEU A 25 31.168 34.390 19.807 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.466 35.861 20.084 1.00 0.00 C ATOM 378 CD2 LEU A 25 30.196 34.282 18.638 1.00 0.00 C ATOM 0 H LEU A 25 31.362 31.978 21.231 1.00 0.00 H new ATOM 0 HA LEU A 25 31.776 31.926 18.357 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.108 33.718 20.432 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.972 34.010 18.709 1.00 0.00 H new ATOM 0 HG LEU A 25 30.698 33.950 20.687 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.531 36.397 20.247 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.092 35.944 20.973 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.988 36.293 19.231 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.302 34.867 18.853 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.670 34.664 17.734 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.920 33.238 18.490 1.00 0.00 H new ATOM 390 N PHE A 26 34.261 31.350 20.470 1.00 0.00 N ATOM 391 CA PHE A 26 35.613 30.803 20.683 1.00 0.00 C ATOM 392 C PHE A 26 35.610 29.381 21.278 1.00 0.00 C ATOM 393 O PHE A 26 36.668 28.759 21.406 1.00 0.00 O ATOM 394 CB PHE A 26 36.426 31.736 21.594 1.00 0.00 C ATOM 395 CG PHE A 26 36.089 33.214 21.494 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.388 33.819 22.547 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.470 33.977 20.377 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.073 35.185 22.503 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.203 35.362 20.357 1.00 0.00 C ATOM 400 CZ PHE A 26 35.494 35.960 21.416 1.00 0.00 C ATOM 0 H PHE A 26 33.856 31.734 21.324 1.00 0.00 H new ATOM 0 HA PHE A 26 36.074 30.737 19.697 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.284 31.419 22.627 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.484 31.607 21.364 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.088 33.228 23.400 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.964 33.506 19.540 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.508 35.637 23.305 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.543 35.965 19.528 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.275 37.017 21.390 1.00 0.00 H new ATOM 410 N HIS A 27 34.435 28.896 21.695 1.00 0.00 N ATOM 411 CA HIS A 27 34.155 27.598 22.344 1.00 0.00 C ATOM 412 C HIS A 27 34.720 27.411 23.758 1.00 0.00 C ATOM 413 O HIS A 27 33.957 27.123 24.681 1.00 0.00 O ATOM 414 CB HIS A 27 34.488 26.418 21.415 1.00 0.00 C ATOM 415 CG HIS A 27 33.847 26.531 20.054 1.00 0.00 C ATOM 416 ND1 HIS A 27 34.389 27.207 18.957 1.00 0.00 N ATOM 417 CD2 HIS A 27 32.599 26.090 19.726 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.446 27.170 18.000 1.00 0.00 C ATOM 419 NE2 HIS A 27 32.370 26.489 18.429 1.00 0.00 N ATOM 0 H HIS A 27 33.581 29.442 21.580 1.00 0.00 H new ATOM 0 HA HIS A 27 33.078 27.613 22.513 1.00 0.00 H new ATOM 0 HB2 HIS A 27 35.569 26.353 21.295 1.00 0.00 H new ATOM 0 HB3 HIS A 27 34.163 25.490 21.886 1.00 0.00 H new ATOM 0 HD2 HIS A 27 31.923 25.536 20.360 1.00 0.00 H new ATOM 0 HE1 HIS A 27 33.540 27.623 17.024 1.00 0.00 H new ATOM 0 HE2 HIS A 27 31.527 26.300 17.886 1.00 0.00 H new ATOM 427 N LYS A 28 36.039 27.560 23.944 1.00 0.00 N ATOM 428 CA LYS A 28 36.758 27.274 25.200 1.00 0.00 C ATOM 429 C LYS A 28 38.157 27.915 25.209 1.00 0.00 C ATOM 430 O LYS A 28 39.180 27.227 25.213 1.00 0.00 O ATOM 431 CB LYS A 28 36.769 25.739 25.441 1.00 0.00 C ATOM 432 CG LYS A 28 36.564 25.336 26.911 1.00 0.00 C ATOM 433 CD LYS A 28 37.730 25.693 27.845 1.00 0.00 C ATOM 434 CE LYS A 28 37.458 25.298 29.305 1.00 0.00 C ATOM 435 NZ LYS A 28 37.249 23.842 29.483 1.00 0.00 N1+ ATOM 0 H LYS A 28 36.657 27.893 23.204 1.00 0.00 H new ATOM 0 HA LYS A 28 36.236 27.733 26.040 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.986 25.281 24.837 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.719 25.333 25.093 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.659 25.817 27.282 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.395 24.260 26.958 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.634 25.192 27.499 1.00 0.00 H new ATOM 0 HD3 LYS A 28 37.919 26.765 27.791 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.297 25.617 29.924 1.00 0.00 H new ATOM 0 HE3 LYS A 28 36.577 25.832 29.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 37.172 23.624 30.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.374 23.555 28.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 38.054 23.324 29.078 1.00 0.00 H new ATOM 449 N ASP A 29 38.214 29.246 25.185 1.00 0.00 N ATOM 450 CA ASP A 29 39.450 30.030 25.171 1.00 0.00 C ATOM 451 C ASP A 29 39.185 31.433 25.733 1.00 0.00 C ATOM 452 O ASP A 29 38.718 32.348 25.044 1.00 0.00 O ATOM 453 CB ASP A 29 40.053 30.103 23.754 1.00 0.00 C ATOM 454 CG ASP A 29 41.482 30.665 23.764 1.00 0.00 C ATOM 455 OD1 ASP A 29 42.042 30.838 24.868 1.00 0.00 O ATOM 456 OD2 ASP A 29 42.060 30.884 22.671 1.00 0.00 O1- ATOM 0 H ASP A 29 37.376 29.827 25.174 1.00 0.00 H new ATOM 0 HA ASP A 29 40.182 29.532 25.806 1.00 0.00 H new ATOM 0 HB2 ASP A 29 40.058 29.107 23.311 1.00 0.00 H new ATOM 0 HB3 ASP A 29 39.422 30.729 23.123 1.00 0.00 H new ATOM 461 N TRP A 30 39.441 31.616 27.026 1.00 0.00 N ATOM 462 CA TRP A 30 39.208 32.876 27.710 1.00 0.00 C ATOM 463 C TRP A 30 40.142 33.962 27.165 1.00 0.00 C ATOM 464 O TRP A 30 39.775 35.137 27.145 1.00 0.00 O ATOM 465 CB TRP A 30 39.396 32.703 29.222 1.00 0.00 C ATOM 466 CG TRP A 30 38.977 31.402 29.830 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.662 30.724 30.778 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.790 30.608 29.556 1.00 0.00 C ATOM 469 NE1 TRP A 30 38.973 29.569 31.113 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.812 29.448 30.381 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.719 30.742 28.657 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.798 28.483 30.328 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.683 29.800 28.610 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.723 28.668 29.440 1.00 0.00 C ATOM 0 H TRP A 30 39.819 30.885 27.629 1.00 0.00 H new ATOM 0 HA TRP A 30 38.180 33.189 27.526 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.451 32.855 29.448 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.845 33.500 29.722 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.602 31.035 31.209 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.285 28.895 31.812 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.694 31.589 27.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.841 27.609 30.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.853 29.945 27.935 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.928 27.939 29.396 1.00 0.00 H new ATOM 485 N LYS A 31 41.297 33.576 26.606 1.00 0.00 N ATOM 486 CA LYS A 31 42.248 34.453 25.906 1.00 0.00 C ATOM 487 C LYS A 31 41.646 35.177 24.696 1.00 0.00 C ATOM 488 O LYS A 31 42.317 36.052 24.157 1.00 0.00 O ATOM 489 CB LYS A 31 43.499 33.665 25.465 1.00 0.00 C ATOM 490 CG LYS A 31 44.163 32.780 26.532 1.00 0.00 C ATOM 491 CD LYS A 31 44.637 33.556 27.772 1.00 0.00 C ATOM 492 CE LYS A 31 45.128 32.638 28.896 1.00 0.00 C ATOM 493 NZ LYS A 31 46.180 31.714 28.424 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.608 32.605 26.630 1.00 0.00 H new ATOM 0 HA LYS A 31 42.524 35.220 26.630 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.224 33.033 24.620 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.241 34.377 25.102 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.457 32.011 26.844 1.00 0.00 H new ATOM 0 HG3 LYS A 31 45.016 32.268 26.087 1.00 0.00 H new ATOM 0 HD2 LYS A 31 45.441 34.234 27.485 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.818 34.172 28.144 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.515 33.242 29.717 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.289 32.064 29.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.595 31.216 29.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 45.765 31.021 27.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.921 32.254 27.933 1.00 0.00 H new ATOM 507 N LYS A 32 40.392 34.891 24.311 1.00 0.00 N ATOM 508 CA LYS A 32 39.626 35.596 23.267 1.00 0.00 C ATOM 509 C LYS A 32 38.383 36.287 23.830 1.00 0.00 C ATOM 510 O LYS A 32 38.047 37.374 23.382 1.00 0.00 O ATOM 511 CB LYS A 32 39.256 34.595 22.159 1.00 0.00 C ATOM 512 CG LYS A 32 40.445 33.871 21.498 1.00 0.00 C ATOM 513 CD LYS A 32 41.407 34.785 20.721 1.00 0.00 C ATOM 514 CE LYS A 32 40.742 35.375 19.471 1.00 0.00 C ATOM 515 NZ LYS A 32 41.552 36.464 18.886 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.861 34.131 24.735 1.00 0.00 H new ATOM 0 HA LYS A 32 40.250 36.387 22.851 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.584 33.846 22.579 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.699 35.124 21.386 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.008 33.348 22.271 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.057 33.113 20.817 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.745 35.593 21.370 1.00 0.00 H new ATOM 0 HD3 LYS A 32 42.292 34.219 20.430 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.598 34.589 18.729 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.753 35.755 19.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.144 36.747 17.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.555 37.280 19.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.527 36.133 18.742 1.00 0.00 H new ATOM 529 N ILE A 33 37.758 35.763 24.891 1.00 0.00 N ATOM 530 CA ILE A 33 36.559 36.368 25.516 1.00 0.00 C ATOM 531 C ILE A 33 36.792 37.810 25.991 1.00 0.00 C ATOM 532 O ILE A 33 35.875 38.633 25.906 1.00 0.00 O ATOM 533 CB ILE A 33 36.014 35.454 26.640 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.576 34.109 26.038 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.824 36.097 27.374 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.824 33.179 26.989 1.00 0.00 C ATOM 0 H ILE A 33 38.065 34.904 25.348 1.00 0.00 H new ATOM 0 HA ILE A 33 35.793 36.444 24.744 1.00 0.00 H new ATOM 0 HB ILE A 33 36.813 35.303 27.365 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.942 34.306 25.173 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.461 33.588 25.672 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.471 35.423 28.155 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.139 37.039 27.823 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.018 36.285 26.665 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.561 32.259 26.466 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.458 32.942 27.843 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.916 33.671 27.337 1.00 0.00 H new ATOM 548 N LYS A 34 38.027 38.162 26.374 1.00 0.00 N ATOM 549 CA LYS A 34 38.382 39.545 26.756 1.00 0.00 C ATOM 550 C LYS A 34 38.086 40.583 25.659 1.00 0.00 C ATOM 551 O LYS A 34 37.750 41.724 25.974 1.00 0.00 O ATOM 552 CB LYS A 34 39.832 39.627 27.271 1.00 0.00 C ATOM 553 CG LYS A 34 40.947 39.881 26.248 1.00 0.00 C ATOM 554 CD LYS A 34 41.183 38.823 25.159 1.00 0.00 C ATOM 555 CE LYS A 34 42.352 39.377 24.320 1.00 0.00 C ATOM 556 NZ LYS A 34 42.712 38.557 23.142 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.806 37.506 26.429 1.00 0.00 H new ATOM 0 HA LYS A 34 37.723 39.815 27.581 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.877 40.420 28.017 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.057 38.693 27.785 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.736 40.829 25.752 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.880 40.009 26.796 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.432 37.855 25.595 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.292 38.678 24.549 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.095 40.381 23.982 1.00 0.00 H new ATOM 0 HE3 LYS A 34 43.228 39.472 24.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.567 38.946 22.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.893 37.578 23.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 41.929 38.570 22.458 1.00 0.00 H new ATOM 570 N GLU A 35 38.137 40.142 24.401 1.00 0.00 N ATOM 571 CA GLU A 35 37.788 40.922 23.199 1.00 0.00 C ATOM 572 C GLU A 35 36.285 41.166 23.072 1.00 0.00 C ATOM 573 O GLU A 35 35.874 42.213 22.581 1.00 0.00 O ATOM 574 CB GLU A 35 38.222 40.215 21.896 1.00 0.00 C ATOM 575 CG GLU A 35 39.731 40.076 21.696 1.00 0.00 C ATOM 576 CD GLU A 35 40.077 38.939 20.723 1.00 0.00 C ATOM 577 OE1 GLU A 35 41.011 38.165 21.035 1.00 0.00 O ATOM 578 OE2 GLU A 35 39.465 38.817 19.634 1.00 0.00 O1- ATOM 0 H GLU A 35 38.434 39.193 24.176 1.00 0.00 H new ATOM 0 HA GLU A 35 38.320 41.865 23.326 1.00 0.00 H new ATOM 0 HB2 GLU A 35 37.777 39.220 21.877 1.00 0.00 H new ATOM 0 HB3 GLU A 35 37.810 40.765 21.050 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.135 41.014 21.316 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.209 39.889 22.658 1.00 0.00 H new ATOM 585 N TYR A 36 35.449 40.217 23.498 1.00 0.00 N ATOM 586 CA TYR A 36 34.009 40.280 23.256 1.00 0.00 C ATOM 587 C TYR A 36 33.347 41.280 24.204 1.00 0.00 C ATOM 588 O TYR A 36 32.577 42.145 23.784 1.00 0.00 O ATOM 589 CB TYR A 36 33.409 38.880 23.390 1.00 0.00 C ATOM 590 CG TYR A 36 31.939 38.873 23.054 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.544 38.967 21.708 1.00 0.00 C ATOM 592 CD2 TYR A 36 30.976 38.848 24.077 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.182 39.063 21.373 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.606 38.907 23.743 1.00 0.00 C ATOM 595 CZ TYR A 36 29.207 39.024 22.390 1.00 0.00 C ATOM 596 OH TYR A 36 27.889 39.084 22.061 1.00 0.00 O ATOM 0 H TYR A 36 35.749 39.391 24.016 1.00 0.00 H new ATOM 0 HA TYR A 36 33.823 40.634 22.242 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.937 38.192 22.730 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.552 38.518 24.408 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.291 38.965 20.928 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.282 38.784 25.111 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.884 39.166 20.340 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.860 38.863 24.522 1.00 0.00 H new ATOM 0 HH TYR A 36 27.754 38.684 21.176 1.00 0.00 H new ATOM 606 N ILE A 37 33.740 41.199 25.477 1.00 0.00 N ATOM 607 CA ILE A 37 33.412 42.190 26.504 1.00 0.00 C ATOM 608 C ILE A 37 34.189 43.515 26.288 1.00 0.00 C ATOM 609 O ILE A 37 33.740 44.567 26.736 1.00 0.00 O ATOM 610 CB ILE A 37 33.656 41.568 27.904 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.654 40.415 28.191 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.490 42.584 29.037 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.218 39.040 27.862 1.00 0.00 C ATOM 0 H ILE A 37 34.306 40.427 25.830 1.00 0.00 H new ATOM 0 HA ILE A 37 32.358 42.457 26.430 1.00 0.00 H new ATOM 0 HB ILE A 37 34.683 41.204 27.879 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.369 40.442 29.243 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.746 40.577 27.610 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.672 42.095 29.994 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.203 43.397 28.904 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.476 42.984 29.021 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.471 38.278 28.084 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.477 38.997 26.804 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.110 38.860 28.462 1.00 0.00 H new ATOM 625 N GLY A 38 35.339 43.502 25.599 1.00 0.00 N ATOM 626 CA GLY A 38 36.173 44.693 25.353 1.00 0.00 C ATOM 627 C GLY A 38 36.984 45.167 26.571 1.00 0.00 C ATOM 628 O GLY A 38 37.396 46.325 26.641 1.00 0.00 O ATOM 0 H GLY A 38 35.724 42.651 25.189 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.861 44.476 24.536 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.531 45.508 25.021 1.00 0.00 H new ATOM 632 N THR A 39 37.202 44.283 27.551 1.00 0.00 N ATOM 633 CA THR A 39 37.835 44.589 28.854 1.00 0.00 C ATOM 634 C THR A 39 39.362 44.414 28.846 1.00 0.00 C ATOM 635 O THR A 39 40.053 44.879 29.753 1.00 0.00 O ATOM 636 CB THR A 39 37.160 43.759 29.963 1.00 0.00 C ATOM 637 OG1 THR A 39 37.549 44.206 31.234 1.00 0.00 O ATOM 638 CG2 THR A 39 37.471 42.265 29.894 1.00 0.00 C ATOM 0 H THR A 39 36.937 43.302 27.464 1.00 0.00 H new ATOM 0 HA THR A 39 37.677 45.648 29.058 1.00 0.00 H new ATOM 0 HB THR A 39 36.092 43.899 29.799 1.00 0.00 H new ATOM 0 HG1 THR A 39 38.477 44.518 31.201 1.00 0.00 H new ATOM 0 HG21 THR A 39 36.960 41.749 30.707 1.00 0.00 H new ATOM 0 HG22 THR A 39 37.129 41.866 28.939 1.00 0.00 H new ATOM 0 HG23 THR A 39 38.546 42.113 29.987 1.00 0.00 H new ATOM 646 N LYS A 40 39.904 43.766 27.802 1.00 0.00 N ATOM 647 CA LYS A 40 41.346 43.534 27.540 1.00 0.00 C ATOM 648 C LYS A 40 42.113 42.638 28.531 1.00 0.00 C ATOM 649 O LYS A 40 43.265 42.293 28.263 1.00 0.00 O ATOM 650 CB LYS A 40 42.091 44.865 27.260 1.00 0.00 C ATOM 651 CG LYS A 40 42.036 45.374 25.810 1.00 0.00 C ATOM 652 CD LYS A 40 40.679 45.929 25.351 1.00 0.00 C ATOM 653 CE LYS A 40 40.780 46.731 24.040 1.00 0.00 C ATOM 654 NZ LYS A 40 41.400 45.964 22.931 1.00 0.00 N1+ ATOM 0 H LYS A 40 39.318 43.363 27.071 1.00 0.00 H new ATOM 0 HA LYS A 40 41.337 42.923 26.638 1.00 0.00 H new ATOM 0 HB2 LYS A 40 41.676 45.635 27.911 1.00 0.00 H new ATOM 0 HB3 LYS A 40 43.137 44.740 27.541 1.00 0.00 H new ATOM 0 HG2 LYS A 40 42.787 46.155 25.690 1.00 0.00 H new ATOM 0 HG3 LYS A 40 42.317 44.556 25.146 1.00 0.00 H new ATOM 0 HD2 LYS A 40 39.980 45.104 25.215 1.00 0.00 H new ATOM 0 HD3 LYS A 40 40.269 46.568 26.133 1.00 0.00 H new ATOM 0 HE2 LYS A 40 39.782 47.050 23.739 1.00 0.00 H new ATOM 0 HE3 LYS A 40 41.363 47.635 24.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 41.363 46.526 22.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 42.391 45.754 23.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 40.881 45.073 22.792 1.00 0.00 H new ATOM 668 N THR A 41 41.493 42.188 29.616 1.00 0.00 N ATOM 669 CA THR A 41 42.071 41.257 30.613 1.00 0.00 C ATOM 670 C THR A 41 41.231 39.991 30.809 1.00 0.00 C ATOM 671 O THR A 41 40.013 39.994 30.624 1.00 0.00 O ATOM 672 CB THR A 41 42.325 41.963 31.955 1.00 0.00 C ATOM 673 OG1 THR A 41 41.154 42.573 32.446 1.00 0.00 O ATOM 674 CG2 THR A 41 43.370 43.059 31.814 1.00 0.00 C ATOM 0 H THR A 41 40.538 42.464 29.846 1.00 0.00 H new ATOM 0 HA THR A 41 43.029 40.933 30.207 1.00 0.00 H new ATOM 0 HB THR A 41 42.669 41.190 32.642 1.00 0.00 H new ATOM 0 HG1 THR A 41 40.828 42.076 33.225 1.00 0.00 H new ATOM 0 HG21 THR A 41 43.527 43.539 32.780 1.00 0.00 H new ATOM 0 HG22 THR A 41 44.308 42.625 31.468 1.00 0.00 H new ATOM 0 HG23 THR A 41 43.025 43.800 31.093 1.00 0.00 H new ATOM 682 N VAL A 42 41.886 38.878 31.157 1.00 0.00 N ATOM 683 CA VAL A 42 41.261 37.545 31.327 1.00 0.00 C ATOM 684 C VAL A 42 41.029 37.192 32.807 1.00 0.00 C ATOM 685 O VAL A 42 40.200 36.333 33.095 1.00 0.00 O ATOM 686 CB VAL A 42 42.086 36.455 30.586 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.511 35.045 30.690 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.299 36.778 29.099 1.00 0.00 C ATOM 0 H VAL A 42 42.890 38.870 31.334 1.00 0.00 H new ATOM 0 HA VAL A 42 40.272 37.583 30.870 1.00 0.00 H new ATOM 0 HB VAL A 42 43.041 36.471 31.112 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.150 34.350 30.145 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.463 34.748 31.738 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.509 35.028 30.262 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.881 35.982 28.634 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.332 36.859 28.602 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.835 37.722 29.005 1.00 0.00 H new ATOM 698 N VAL A 43 41.684 37.872 33.758 1.00 0.00 N ATOM 699 CA VAL A 43 41.702 37.493 35.194 1.00 0.00 C ATOM 700 C VAL A 43 40.315 37.321 35.832 1.00 0.00 C ATOM 701 O VAL A 43 40.072 36.334 36.525 1.00 0.00 O ATOM 702 CB VAL A 43 42.533 38.488 36.032 1.00 0.00 C ATOM 703 CG1 VAL A 43 44.022 38.332 35.715 1.00 0.00 C ATOM 704 CG2 VAL A 43 42.175 39.969 35.859 1.00 0.00 C ATOM 0 H VAL A 43 42.226 38.713 33.558 1.00 0.00 H new ATOM 0 HA VAL A 43 42.172 36.510 35.205 1.00 0.00 H new ATOM 0 HB VAL A 43 42.293 38.226 37.062 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.597 39.039 36.312 1.00 0.00 H new ATOM 0 HG12 VAL A 43 44.340 37.316 35.950 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.191 38.529 34.656 1.00 0.00 H new ATOM 0 HG21 VAL A 43 42.821 40.576 36.494 1.00 0.00 H new ATOM 0 HG22 VAL A 43 42.315 40.258 34.817 1.00 0.00 H new ATOM 0 HG23 VAL A 43 41.135 40.127 36.143 1.00 0.00 H new ATOM 714 N GLN A 44 39.401 38.245 35.546 1.00 0.00 N ATOM 715 CA GLN A 44 37.978 38.214 35.928 1.00 0.00 C ATOM 716 C GLN A 44 37.183 37.150 35.164 1.00 0.00 C ATOM 717 O GLN A 44 36.329 36.479 35.742 1.00 0.00 O ATOM 718 CB GLN A 44 37.286 39.596 35.791 1.00 0.00 C ATOM 719 CG GLN A 44 38.088 40.772 35.206 1.00 0.00 C ATOM 720 CD GLN A 44 38.731 40.480 33.857 1.00 0.00 C ATOM 721 OE1 GLN A 44 39.924 40.637 33.672 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.029 39.902 32.921 1.00 0.00 N ATOM 0 H GLN A 44 39.638 39.082 35.014 1.00 0.00 H new ATOM 0 HA GLN A 44 37.977 37.943 36.984 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.399 39.461 35.172 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.941 39.892 36.782 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.426 41.632 35.102 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.868 41.053 35.914 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.027 39.758 33.050 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.482 39.594 32.060 1.00 0.00 H new ATOM 731 N ILE A 45 37.436 36.997 33.864 1.00 0.00 N ATOM 732 CA ILE A 45 36.710 36.060 32.998 1.00 0.00 C ATOM 733 C ILE A 45 37.051 34.607 33.316 1.00 0.00 C ATOM 734 O ILE A 45 36.172 33.755 33.215 1.00 0.00 O ATOM 735 CB ILE A 45 36.919 36.444 31.511 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.124 37.729 31.170 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.508 35.331 30.530 1.00 0.00 C ATOM 738 CD1 ILE A 45 36.661 38.559 29.995 1.00 0.00 C ATOM 0 H ILE A 45 38.159 37.525 33.375 1.00 0.00 H new ATOM 0 HA ILE A 45 35.642 36.143 33.200 1.00 0.00 H new ATOM 0 HB ILE A 45 37.990 36.609 31.392 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.094 37.448 30.950 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.099 38.363 32.056 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.680 35.666 29.507 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.101 34.438 30.724 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.451 35.101 30.663 1.00 0.00 H new ATOM 0 HD11 ILE A 45 36.027 39.433 29.847 1.00 0.00 H new ATOM 0 HD12 ILE A 45 37.679 38.882 30.213 1.00 0.00 H new ATOM 0 HD13 ILE A 45 36.658 37.952 29.090 1.00 0.00 H new ATOM 750 N ARG A 46 38.273 34.316 33.767 1.00 0.00 N ATOM 751 CA ARG A 46 38.735 32.936 34.014 1.00 0.00 C ATOM 752 C ARG A 46 37.926 32.220 35.098 1.00 0.00 C ATOM 753 O ARG A 46 37.491 31.082 34.910 1.00 0.00 O ATOM 754 CB ARG A 46 40.233 32.968 34.352 1.00 0.00 C ATOM 755 CG ARG A 46 40.882 31.579 34.215 1.00 0.00 C ATOM 756 CD ARG A 46 42.340 31.667 33.738 1.00 0.00 C ATOM 757 NE ARG A 46 43.249 32.173 34.782 1.00 0.00 N ATOM 758 CZ ARG A 46 43.921 31.465 35.670 1.00 0.00 C ATOM 759 NH1 ARG A 46 44.797 32.052 36.423 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.765 30.185 35.820 1.00 0.00 N ATOM 0 H ARG A 46 38.975 35.026 33.973 1.00 0.00 H new ATOM 0 HA ARG A 46 38.576 32.354 33.106 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.739 33.672 33.692 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.368 33.333 35.370 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.846 31.066 35.176 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.306 30.978 33.511 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.674 30.680 33.418 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.394 32.320 32.867 1.00 0.00 H new ATOM 0 HE ARG A 46 43.373 33.185 34.823 1.00 0.00 H new ATOM 0 HH11 ARG A 46 44.963 33.054 36.327 1.00 0.00 H new ATOM 0 HH12 ARG A 46 45.321 31.512 37.112 1.00 0.00 H new ATOM 0 HH21 ARG A 46 43.098 29.681 35.236 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.310 29.684 36.522 1.00 0.00 H new ATOM 774 N SER A 47 37.685 32.926 36.200 1.00 0.00 N ATOM 775 CA SER A 47 36.936 32.423 37.366 1.00 0.00 C ATOM 776 C SER A 47 35.418 32.425 37.149 1.00 0.00 C ATOM 777 O SER A 47 34.732 31.483 37.556 1.00 0.00 O ATOM 778 CB SER A 47 37.294 33.243 38.610 1.00 0.00 C ATOM 779 OG SER A 47 38.694 33.183 38.806 1.00 0.00 O ATOM 0 H SER A 47 38.009 33.886 36.317 1.00 0.00 H new ATOM 0 HA SER A 47 37.230 31.383 37.509 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.974 34.277 38.486 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.773 32.851 39.484 1.00 0.00 H new ATOM 0 HG SER A 47 38.936 33.706 39.599 1.00 0.00 H new ATOM 785 N HIS A 48 34.886 33.442 36.457 1.00 0.00 N ATOM 786 CA HIS A 48 33.464 33.511 36.092 1.00 0.00 C ATOM 787 C HIS A 48 33.084 32.544 34.969 1.00 0.00 C ATOM 788 O HIS A 48 31.955 32.068 34.957 1.00 0.00 O ATOM 789 CB HIS A 48 33.079 34.942 35.694 1.00 0.00 C ATOM 790 CG HIS A 48 32.059 35.579 36.602 1.00 0.00 C ATOM 791 ND1 HIS A 48 32.226 35.833 37.968 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.877 36.116 36.190 1.00 0.00 C ATOM 793 CE1 HIS A 48 31.158 36.572 38.324 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.315 36.723 37.289 1.00 0.00 N ATOM 0 H HIS A 48 35.431 34.242 36.134 1.00 0.00 H new ATOM 0 HA HIS A 48 32.907 33.209 36.979 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.977 35.559 35.685 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.688 34.932 34.676 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.462 36.073 35.194 1.00 0.00 H new ATOM 0 HE1 HIS A 48 31.000 36.987 39.308 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.416 37.204 37.314 1.00 0.00 H new ATOM 802 N ALA A 49 33.998 32.214 34.048 1.00 0.00 N ATOM 803 CA ALA A 49 33.769 31.222 33.002 1.00 0.00 C ATOM 804 C ALA A 49 33.324 29.902 33.629 1.00 0.00 C ATOM 805 O ALA A 49 32.202 29.468 33.422 1.00 0.00 O ATOM 806 CB ALA A 49 35.014 31.067 32.122 1.00 0.00 C ATOM 0 H ALA A 49 34.926 32.636 34.012 1.00 0.00 H new ATOM 0 HA ALA A 49 32.966 31.560 32.347 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.823 30.323 31.349 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.251 32.023 31.655 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.855 30.744 32.735 1.00 0.00 H new ATOM 812 N GLN A 50 34.121 29.347 34.531 1.00 0.00 N ATOM 813 CA GLN A 50 33.803 28.165 35.316 1.00 0.00 C ATOM 814 C GLN A 50 32.409 28.181 35.985 1.00 0.00 C ATOM 815 O GLN A 50 31.784 27.128 36.117 1.00 0.00 O ATOM 816 CB GLN A 50 34.944 28.099 36.327 1.00 0.00 C ATOM 817 CG GLN A 50 35.153 26.728 36.952 1.00 0.00 C ATOM 818 CD GLN A 50 34.394 26.503 38.253 1.00 0.00 C ATOM 819 OE1 GLN A 50 33.625 27.330 38.726 1.00 0.00 O ATOM 820 NE2 GLN A 50 34.628 25.386 38.898 1.00 0.00 N ATOM 0 H GLN A 50 35.044 29.724 34.744 1.00 0.00 H new ATOM 0 HA GLN A 50 33.729 27.279 34.685 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.867 28.405 35.835 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.752 28.821 37.121 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.851 25.966 36.234 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.218 26.586 37.138 1.00 0.00 H new ATOM 0 HE21 GLN A 50 35.268 24.695 38.506 1.00 0.00 H new ATOM 0 HE22 GLN A 50 34.170 25.208 39.792 1.00 0.00 H new ATOM 829 N LYS A 51 31.856 29.361 36.308 1.00 0.00 N ATOM 830 CA LYS A 51 30.474 29.507 36.788 1.00 0.00 C ATOM 831 C LYS A 51 29.436 29.029 35.768 1.00 0.00 C ATOM 832 O LYS A 51 28.474 28.392 36.194 1.00 0.00 O ATOM 833 CB LYS A 51 30.200 30.973 37.168 1.00 0.00 C ATOM 834 CG LYS A 51 29.205 31.152 38.317 1.00 0.00 C ATOM 835 CD LYS A 51 29.813 30.741 39.667 1.00 0.00 C ATOM 836 CE LYS A 51 29.087 31.488 40.785 1.00 0.00 C ATOM 837 NZ LYS A 51 29.684 31.203 42.108 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.359 30.246 36.243 1.00 0.00 H new ATOM 0 HA LYS A 51 30.375 28.869 37.666 1.00 0.00 H new ATOM 0 HB2 LYS A 51 31.142 31.447 37.442 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.822 31.499 36.291 1.00 0.00 H new ATOM 0 HG2 LYS A 51 28.887 32.194 38.364 1.00 0.00 H new ATOM 0 HG3 LYS A 51 28.314 30.555 38.123 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.719 29.665 39.810 1.00 0.00 H new ATOM 0 HD3 LYS A 51 30.878 30.974 39.687 1.00 0.00 H new ATOM 0 HE2 LYS A 51 29.125 32.560 40.591 1.00 0.00 H new ATOM 0 HE3 LYS A 51 28.035 31.202 40.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 29.166 31.726 42.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.625 30.183 42.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 30.681 31.499 42.110 1.00 0.00 H new ATOM 851 N TYR A 52 29.628 29.229 34.452 1.00 0.00 N ATOM 852 CA TYR A 52 28.717 28.667 33.444 1.00 0.00 C ATOM 853 C TYR A 52 28.586 27.145 33.600 1.00 0.00 C ATOM 854 O TYR A 52 27.482 26.615 33.482 1.00 0.00 O ATOM 855 CB TYR A 52 29.104 29.059 31.994 1.00 0.00 C ATOM 856 CG TYR A 52 29.925 28.039 31.211 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.345 26.838 30.751 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.295 28.263 30.992 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.157 25.826 30.204 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.113 27.253 30.473 1.00 0.00 C ATOM 861 CZ TYR A 52 31.550 26.023 30.081 1.00 0.00 C ATOM 862 OH TYR A 52 32.349 25.051 29.574 1.00 0.00 O ATOM 0 H TYR A 52 30.400 29.772 34.066 1.00 0.00 H new ATOM 0 HA TYR A 52 27.739 29.111 33.628 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.188 29.259 31.438 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.665 29.993 32.031 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.277 26.695 30.819 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.722 29.227 31.227 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.713 24.897 29.878 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.176 27.417 30.373 1.00 0.00 H new ATOM 0 HH TYR A 52 33.278 25.363 29.564 1.00 0.00 H new ATOM 872 N PHE A 53 29.693 26.454 33.903 1.00 0.00 N ATOM 873 CA PHE A 53 29.743 25.000 34.055 1.00 0.00 C ATOM 874 C PHE A 53 29.033 24.523 35.337 1.00 0.00 C ATOM 875 O PHE A 53 28.482 23.423 35.361 1.00 0.00 O ATOM 876 CB PHE A 53 31.214 24.559 34.028 1.00 0.00 C ATOM 877 CG PHE A 53 31.410 23.058 33.906 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.415 22.455 32.635 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.591 22.264 35.054 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.590 21.065 32.513 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.763 20.873 34.933 1.00 0.00 C ATOM 882 CZ PHE A 53 31.759 20.271 33.661 1.00 0.00 C ATOM 0 H PHE A 53 30.597 26.903 34.052 1.00 0.00 H new ATOM 0 HA PHE A 53 29.204 24.537 33.228 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.714 25.049 33.192 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.703 24.905 34.939 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.284 23.061 31.751 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.598 22.724 36.031 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.595 20.606 31.535 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.898 20.267 35.817 1.00 0.00 H new ATOM 0 HZ PHE A 53 31.885 19.203 33.567 1.00 0.00 H new ATOM 892 N LEU A 54 29.004 25.353 36.389 1.00 0.00 N ATOM 893 CA LEU A 54 28.236 25.099 37.617 1.00 0.00 C ATOM 894 C LEU A 54 26.736 25.430 37.484 1.00 0.00 C ATOM 895 O LEU A 54 25.907 24.733 38.075 1.00 0.00 O ATOM 896 CB LEU A 54 28.871 25.866 38.792 1.00 0.00 C ATOM 897 CG LEU A 54 30.346 25.515 39.076 1.00 0.00 C ATOM 898 CD1 LEU A 54 30.833 26.309 40.285 1.00 0.00 C ATOM 899 CD2 LEU A 54 30.556 24.027 39.381 1.00 0.00 C ATOM 0 H LEU A 54 29.521 26.232 36.412 1.00 0.00 H new ATOM 0 HA LEU A 54 28.282 24.027 37.809 1.00 0.00 H new ATOM 0 HB2 LEU A 54 28.800 26.935 38.590 1.00 0.00 H new ATOM 0 HB3 LEU A 54 28.287 25.672 39.692 1.00 0.00 H new ATOM 0 HG LEU A 54 30.905 25.764 38.174 1.00 0.00 H new ATOM 0 HD11 LEU A 54 31.875 26.062 40.487 1.00 0.00 H new ATOM 0 HD12 LEU A 54 30.746 27.376 40.079 1.00 0.00 H new ATOM 0 HD13 LEU A 54 30.226 26.057 41.154 1.00 0.00 H new ATOM 0 HD21 LEU A 54 31.613 23.840 39.572 1.00 0.00 H new ATOM 0 HD22 LEU A 54 29.974 23.750 40.260 1.00 0.00 H new ATOM 0 HD23 LEU A 54 30.231 23.431 38.528 1.00 0.00 H new ATOM 911 N LYS A 55 26.364 26.451 36.693 1.00 0.00 N ATOM 912 CA LYS A 55 24.960 26.730 36.309 1.00 0.00 C ATOM 913 C LYS A 55 24.412 25.693 35.308 1.00 0.00 C ATOM 914 O LYS A 55 23.207 25.439 35.279 1.00 0.00 O ATOM 915 CB LYS A 55 24.828 28.147 35.714 1.00 0.00 C ATOM 916 CG LYS A 55 25.184 29.335 36.630 1.00 0.00 C ATOM 917 CD LYS A 55 24.381 29.434 37.936 1.00 0.00 C ATOM 918 CE LYS A 55 24.619 30.816 38.561 1.00 0.00 C ATOM 919 NZ LYS A 55 23.982 30.961 39.892 1.00 0.00 N1+ ATOM 0 H LYS A 55 27.030 27.114 36.297 1.00 0.00 H new ATOM 0 HA LYS A 55 24.365 26.662 37.220 1.00 0.00 H new ATOM 0 HB2 LYS A 55 25.462 28.202 34.829 1.00 0.00 H new ATOM 0 HB3 LYS A 55 23.799 28.277 35.378 1.00 0.00 H new ATOM 0 HG2 LYS A 55 26.243 29.272 36.880 1.00 0.00 H new ATOM 0 HG3 LYS A 55 25.043 30.258 36.068 1.00 0.00 H new ATOM 0 HD2 LYS A 55 23.319 29.287 37.738 1.00 0.00 H new ATOM 0 HD3 LYS A 55 24.688 28.649 38.628 1.00 0.00 H new ATOM 0 HE2 LYS A 55 25.691 30.987 38.656 1.00 0.00 H new ATOM 0 HE3 LYS A 55 24.231 31.584 37.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 24.174 31.912 40.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 22.955 30.826 39.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 24.369 30.247 40.542 1.00 0.00 H new ATOM 933 N LEU A 56 25.282 25.088 34.494 1.00 0.00 N ATOM 934 CA LEU A 56 24.969 23.981 33.583 1.00 0.00 C ATOM 935 C LEU A 56 24.636 22.686 34.351 1.00 0.00 C ATOM 936 O LEU A 56 25.101 22.462 35.474 1.00 0.00 O ATOM 937 CB LEU A 56 26.135 23.809 32.592 1.00 0.00 C ATOM 938 CG LEU A 56 25.949 22.735 31.503 1.00 0.00 C ATOM 939 CD1 LEU A 56 24.747 23.019 30.596 1.00 0.00 C ATOM 940 CD2 LEU A 56 27.200 22.702 30.631 1.00 0.00 C ATOM 0 H LEU A 56 26.262 25.366 34.449 1.00 0.00 H new ATOM 0 HA LEU A 56 24.068 24.216 33.016 1.00 0.00 H new ATOM 0 HB2 LEU A 56 26.312 24.766 32.102 1.00 0.00 H new ATOM 0 HB3 LEU A 56 27.034 23.570 33.159 1.00 0.00 H new ATOM 0 HG LEU A 56 25.776 21.784 32.008 1.00 0.00 H new ATOM 0 HD11 LEU A 56 24.662 22.232 29.847 1.00 0.00 H new ATOM 0 HD12 LEU A 56 23.837 23.048 31.196 1.00 0.00 H new ATOM 0 HD13 LEU A 56 24.885 23.979 30.099 1.00 0.00 H new ATOM 0 HD21 LEU A 56 27.083 21.946 29.855 1.00 0.00 H new ATOM 0 HD22 LEU A 56 27.346 23.678 30.168 1.00 0.00 H new ATOM 0 HD23 LEU A 56 28.066 22.459 31.246 1.00 0.00 H new ATOM 952 N ASN A 57 23.808 21.829 33.753 1.00 0.00 N ATOM 953 CA ASN A 57 23.244 20.650 34.408 1.00 0.00 C ATOM 954 C ASN A 57 24.288 19.656 34.928 1.00 0.00 C ATOM 955 O ASN A 57 25.247 19.304 34.234 1.00 0.00 O ATOM 956 CB ASN A 57 22.268 19.956 33.454 1.00 0.00 C ATOM 957 CG ASN A 57 21.122 20.869 33.093 1.00 0.00 C ATOM 958 OD1 ASN A 57 21.074 21.404 31.995 1.00 0.00 O ATOM 959 ND2 ASN A 57 20.217 21.101 34.012 1.00 0.00 N ATOM 0 H ASN A 57 23.506 21.937 32.785 1.00 0.00 H new ATOM 0 HA ASN A 57 22.723 21.008 35.296 1.00 0.00 H new ATOM 0 HB2 ASN A 57 22.794 19.651 32.549 1.00 0.00 H new ATOM 0 HB3 ASN A 57 21.882 19.049 33.919 1.00 0.00 H new ATOM 0 HD21 ASN A 57 19.447 21.742 33.820 1.00 0.00 H new ATOM 0 HD22 ASN A 57 20.282 20.640 34.920 1.00 0.00 H new ATOM 966 N LYS A 58 24.056 19.143 36.138 1.00 0.00 N ATOM 967 CA LYS A 58 24.864 18.081 36.758 1.00 0.00 C ATOM 968 C LYS A 58 24.737 16.766 35.979 1.00 0.00 C ATOM 969 O LYS A 58 23.714 16.524 35.324 1.00 0.00 O ATOM 970 CB LYS A 58 24.471 17.921 38.239 1.00 0.00 C ATOM 971 CG LYS A 58 24.768 19.209 39.031 1.00 0.00 C ATOM 972 CD LYS A 58 24.419 19.118 40.520 1.00 0.00 C ATOM 973 CE LYS A 58 25.363 18.187 41.284 1.00 0.00 C ATOM 974 NZ LYS A 58 25.129 18.272 42.740 1.00 0.00 N1+ ATOM 0 H LYS A 58 23.287 19.458 36.729 1.00 0.00 H new ATOM 0 HA LYS A 58 25.916 18.365 36.720 1.00 0.00 H new ATOM 0 HB2 LYS A 58 23.411 17.680 38.314 1.00 0.00 H new ATOM 0 HB3 LYS A 58 25.019 17.086 38.676 1.00 0.00 H new ATOM 0 HG2 LYS A 58 25.826 19.450 38.930 1.00 0.00 H new ATOM 0 HG3 LYS A 58 24.210 20.033 38.587 1.00 0.00 H new ATOM 0 HD2 LYS A 58 24.459 20.114 40.961 1.00 0.00 H new ATOM 0 HD3 LYS A 58 23.395 18.762 40.629 1.00 0.00 H new ATOM 0 HE2 LYS A 58 25.217 17.160 40.948 1.00 0.00 H new ATOM 0 HE3 LYS A 58 26.397 18.451 41.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 25.782 17.631 43.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 25.292 19.248 43.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 24.148 17.997 42.951 1.00 0.00 H new ATOM 988 N THR A 59 25.761 15.919 36.051 1.00 0.00 N ATOM 989 CA THR A 59 25.830 14.623 35.342 1.00 0.00 C ATOM 990 C THR A 59 24.640 13.719 35.697 1.00 0.00 C ATOM 991 O THR A 59 24.218 13.695 36.858 1.00 0.00 O ATOM 992 CB THR A 59 27.144 13.897 35.674 1.00 0.00 C ATOM 993 OG1 THR A 59 28.250 14.761 35.515 1.00 0.00 O ATOM 994 CG2 THR A 59 27.398 12.676 34.795 1.00 0.00 C ATOM 0 H THR A 59 26.590 16.110 36.614 1.00 0.00 H new ATOM 0 HA THR A 59 25.792 14.836 34.274 1.00 0.00 H new ATOM 0 HB THR A 59 27.035 13.572 36.709 1.00 0.00 H new ATOM 0 HG1 THR A 59 29.075 14.279 35.733 1.00 0.00 H new ATOM 0 HG21 THR A 59 28.341 12.211 35.082 1.00 0.00 H new ATOM 0 HG22 THR A 59 26.586 11.960 34.924 1.00 0.00 H new ATOM 0 HG23 THR A 59 27.448 12.984 33.751 1.00 0.00 H new ATOM 1002 N ALA A 60 24.081 12.986 34.728 1.00 0.00 N ATOM 1003 CA ALA A 60 22.906 12.122 34.923 1.00 0.00 C ATOM 1004 C ALA A 60 23.216 10.841 35.716 1.00 0.00 C ATOM 1005 O ALA A 60 22.662 10.705 36.835 1.00 0.00 O ATOM 1006 CB ALA A 60 22.273 11.832 33.556 1.00 0.00 C ATOM 1007 OXT ALA A 60 23.943 9.959 35.204 1.00 0.00 O1- ATOM 0 H ALA A 60 24.435 12.974 33.772 1.00 0.00 H new ATOM 0 HA ALA A 60 22.187 12.654 35.545 1.00 0.00 H new ATOM 0 HB1 ALA A 60 21.401 11.192 33.687 1.00 0.00 H new ATOM 0 HB2 ALA A 60 21.969 12.769 33.090 1.00 0.00 H new ATOM 0 HB3 ALA A 60 22.999 11.329 32.918 1.00 0.00 H new TER 1013 ALA A 60