USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 23 ASN : amide:sc= 0.0131 K(o=0.013,f=-15!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0502) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 99:sc= 1.06 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0.322 USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.06 K(o=-3.1,f=-0.82) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.53!) USER MOD Single : A 29 SER OG : rot 158:sc= 0.132 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -11.518 5.518 -3.891 1.00 1.00 N ATOM 22 CA LYS A 3 -10.445 4.642 -4.341 1.00 1.00 C ATOM 23 C LYS A 3 -9.627 4.153 -3.145 1.00 1.00 C ATOM 24 O LYS A 3 -9.591 4.797 -2.092 1.00 1.00 O ATOM 25 CB LYS A 3 -9.563 5.305 -5.422 1.00 1.00 C ATOM 26 CG LYS A 3 -10.342 6.017 -6.547 1.00 1.00 C ATOM 27 CD LYS A 3 -9.455 7.007 -7.321 1.00 1.00 C ATOM 28 CE LYS A 3 -10.240 8.256 -7.748 1.00 1.00 C ATOM 29 NZ LYS A 3 -10.559 9.146 -6.607 1.00 1.00 N ATOM 0 HA LYS A 3 -10.896 3.773 -4.819 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -8.906 6.029 -4.940 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -8.925 4.542 -5.868 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.744 5.274 -7.236 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -11.192 6.549 -6.120 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -8.610 7.303 -6.699 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -9.044 6.516 -8.203 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -9.660 8.811 -8.486 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -11.166 7.950 -8.235 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -10.871 10.071 -6.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -11.318 8.721 -6.037 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -9.712 9.271 -6.017 1.00 1.00 H new ATOM 43 N LEU A 4 -8.902 3.060 -3.375 1.00 1.00 N ATOM 44 CA LEU A 4 -8.060 2.309 -2.457 1.00 1.00 C ATOM 45 C LEU A 4 -8.862 1.815 -1.213 1.00 1.00 C ATOM 46 O LEU A 4 -9.202 2.624 -0.347 1.00 1.00 O ATOM 47 CB LEU A 4 -6.744 3.083 -2.214 1.00 1.00 C ATOM 48 CG LEU A 4 -5.487 2.190 -2.332 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.227 3.004 -2.616 1.00 1.00 C ATOM 50 CD2 LEU A 4 -5.219 1.480 -1.024 1.00 1.00 C ATOM 0 H LEU A 4 -8.892 2.639 -4.304 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.734 1.365 -2.893 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.671 3.900 -2.932 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.771 3.533 -1.222 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.692 1.497 -3.148 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.370 2.334 -2.690 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -4.347 3.545 -3.555 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.063 3.715 -1.806 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -4.331 0.856 -1.124 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -5.058 2.216 -0.237 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -6.075 0.855 -0.767 1.00 1.00 H new ATOM 62 N PRO A 5 -9.208 0.511 -1.124 1.00 1.00 N ATOM 63 CA PRO A 5 -9.967 -0.118 -0.030 1.00 1.00 C ATOM 64 C PRO A 5 -9.055 -0.535 1.132 1.00 1.00 C ATOM 65 O PRO A 5 -7.849 -0.620 0.928 1.00 1.00 O ATOM 66 CB PRO A 5 -10.527 -1.398 -0.657 1.00 1.00 C ATOM 67 CG PRO A 5 -9.452 -1.829 -1.645 1.00 1.00 C ATOM 68 CD PRO A 5 -8.804 -0.512 -2.073 1.00 1.00 C ATOM 0 HA PRO A 5 -10.716 0.567 0.368 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.707 -2.165 0.096 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.478 -1.214 -1.158 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.728 -2.499 -1.182 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.880 -2.360 -2.496 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.718 -0.609 -2.091 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -9.117 -0.242 -3.082 1.00 1.00 H new ATOM 76 N PRO A 6 -9.552 -0.893 2.329 1.00 1.00 N ATOM 77 CA PRO A 6 -8.742 -1.620 3.299 1.00 1.00 C ATOM 78 C PRO A 6 -8.452 -3.039 2.789 1.00 1.00 C ATOM 79 O PRO A 6 -8.974 -3.472 1.756 1.00 1.00 O ATOM 80 CB PRO A 6 -9.568 -1.625 4.582 1.00 1.00 C ATOM 81 CG PRO A 6 -10.993 -1.689 4.051 1.00 1.00 C ATOM 82 CD PRO A 6 -10.927 -0.824 2.789 1.00 1.00 C ATOM 0 HA PRO A 6 -7.768 -1.160 3.467 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -9.331 -2.480 5.215 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -9.397 -0.730 5.179 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.294 -2.712 3.824 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -11.711 -1.298 4.772 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.613 -1.193 2.026 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.215 0.205 3.005 1.00 1.00 H new ATOM 90 N GLY A 7 -7.614 -3.775 3.515 1.00 1.00 N ATOM 91 CA GLY A 7 -7.039 -5.026 3.024 1.00 1.00 C ATOM 92 C GLY A 7 -5.621 -4.804 2.513 1.00 1.00 C ATOM 93 O GLY A 7 -5.191 -5.415 1.534 1.00 1.00 O ATOM 0 H GLY A 7 -7.315 -3.523 4.457 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.031 -5.767 3.824 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.660 -5.428 2.224 1.00 1.00 H new ATOM 97 N TRP A 8 -4.930 -3.856 3.136 1.00 1.00 N ATOM 98 CA TRP A 8 -3.722 -3.229 2.665 1.00 1.00 C ATOM 99 C TRP A 8 -2.809 -2.965 3.841 1.00 1.00 C ATOM 100 O TRP A 8 -3.271 -2.536 4.902 1.00 1.00 O ATOM 101 CB TRP A 8 -4.088 -1.894 2.032 1.00 1.00 C ATOM 102 CG TRP A 8 -4.645 -1.979 0.658 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.863 -2.434 0.291 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.980 -1.596 -0.570 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.044 -2.186 -1.049 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.915 -1.669 -1.630 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.681 -1.170 -0.887 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.577 -1.308 -2.936 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.292 -0.946 -2.221 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.247 -1.007 -3.247 1.00 1.00 C ATOM 0 H TRP A 8 -5.226 -3.489 4.040 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.223 -3.875 1.943 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.815 -1.394 2.672 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -3.198 -1.265 2.008 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.577 -2.914 0.943 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.914 -2.365 -1.551 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.967 -1.011 -0.093 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.338 -1.262 -3.701 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.260 -0.728 -2.454 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.957 -0.823 -4.271 1.00 1.00 H new ATOM 121 N GLU A 9 -1.515 -3.135 3.622 1.00 1.00 N ATOM 122 CA GLU A 9 -0.484 -3.047 4.630 1.00 1.00 C ATOM 123 C GLU A 9 0.529 -2.028 4.132 1.00 1.00 C ATOM 124 O GLU A 9 0.693 -1.827 2.928 1.00 1.00 O ATOM 125 CB GLU A 9 0.130 -4.431 4.870 1.00 1.00 C ATOM 126 CG GLU A 9 -0.953 -5.455 5.253 1.00 1.00 C ATOM 127 CD GLU A 9 -0.373 -6.728 5.858 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.758 -7.123 5.497 1.00 1.00 O ATOM 129 OE2 GLU A 9 -1.023 -7.306 6.760 1.00 1.00 O ATOM 0 H GLU A 9 -1.144 -3.347 2.696 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.876 -2.721 5.594 1.00 1.00 H new ATOM 0 HB2 GLU A 9 0.649 -4.764 3.971 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.875 -4.370 5.663 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -1.641 -5.000 5.965 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -1.534 -5.711 4.367 1.00 1.00 H new ATOM 136 N LYS A 10 1.154 -1.316 5.058 1.00 1.00 N ATOM 137 CA LYS A 10 1.878 -0.080 4.800 1.00 1.00 C ATOM 138 C LYS A 10 3.334 -0.491 4.769 1.00 1.00 C ATOM 139 O LYS A 10 4.027 -0.475 5.790 1.00 1.00 O ATOM 140 CB LYS A 10 1.508 0.922 5.899 1.00 1.00 C ATOM 141 CG LYS A 10 0.144 1.590 5.652 1.00 1.00 C ATOM 142 CD LYS A 10 -1.058 0.696 5.285 1.00 1.00 C ATOM 143 CE LYS A 10 -2.372 1.445 5.484 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.825 1.441 6.886 1.00 1.00 N ATOM 0 H LYS A 10 1.172 -1.591 6.040 1.00 1.00 H new ATOM 0 HA LYS A 10 1.638 0.421 3.862 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.490 0.411 6.861 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.279 1.690 5.961 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.120 2.147 6.551 1.00 1.00 H new ATOM 0 HG3 LYS A 10 0.272 2.318 4.851 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.973 0.372 4.248 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -1.050 -0.203 5.901 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.252 2.475 5.149 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -3.141 0.993 4.857 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -3.721 1.963 6.963 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.968 0.460 7.202 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -2.106 1.896 7.484 1.00 1.00 H new ATOM 158 N ARG A 11 3.742 -1.030 3.627 1.00 1.00 N ATOM 159 CA ARG A 11 4.943 -1.838 3.533 1.00 1.00 C ATOM 160 C ARG A 11 6.099 -0.915 3.238 1.00 1.00 C ATOM 161 O ARG A 11 5.968 0.023 2.463 1.00 1.00 O ATOM 162 CB ARG A 11 4.816 -2.870 2.421 1.00 1.00 C ATOM 163 CG ARG A 11 3.821 -3.993 2.734 1.00 1.00 C ATOM 164 CD ARG A 11 4.112 -5.204 1.839 1.00 1.00 C ATOM 165 NE ARG A 11 5.258 -5.978 2.341 1.00 1.00 N ATOM 166 CZ ARG A 11 6.440 -6.210 1.756 1.00 1.00 C ATOM 167 NH1 ARG A 11 6.747 -5.714 0.561 1.00 1.00 N ATOM 168 NH2 ARG A 11 7.335 -6.948 2.398 1.00 1.00 N ATOM 0 H ARG A 11 3.247 -0.917 2.742 1.00 1.00 H new ATOM 0 HA ARG A 11 5.101 -2.372 4.470 1.00 1.00 H new ATOM 0 HB2 ARG A 11 4.507 -2.367 1.505 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.796 -3.308 2.230 1.00 1.00 H new ATOM 0 HG2 ARG A 11 3.897 -4.277 3.784 1.00 1.00 H new ATOM 0 HG3 ARG A 11 2.801 -3.645 2.571 1.00 1.00 H new ATOM 0 HD2 ARG A 11 3.231 -5.844 1.792 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.316 -4.867 0.823 1.00 1.00 H new ATOM 0 HE ARG A 11 5.135 -6.396 3.263 1.00 1.00 H new ATOM 0 HH11 ARG A 11 6.072 -5.136 0.060 1.00 1.00 H new ATOM 0 HH12 ARG A 11 7.657 -5.911 0.145 1.00 1.00 H new ATOM 0 HH21 ARG A 11 7.117 -7.327 3.320 1.00 1.00 H new ATOM 0 HH22 ARG A 11 8.242 -7.137 1.970 1.00 1.00 H new ATOM 182 N MET A 12 7.257 -1.212 3.796 1.00 1.00 N ATOM 183 CA MET A 12 8.468 -0.504 3.442 1.00 1.00 C ATOM 184 C MET A 12 9.017 -1.206 2.204 1.00 1.00 C ATOM 185 O MET A 12 9.608 -2.283 2.290 1.00 1.00 O ATOM 186 CB MET A 12 9.429 -0.457 4.635 1.00 1.00 C ATOM 187 CG MET A 12 8.914 0.521 5.705 1.00 1.00 C ATOM 188 SD MET A 12 9.670 0.358 7.348 1.00 1.00 S ATOM 189 CE MET A 12 8.717 -1.045 7.996 1.00 1.00 C ATOM 0 H MET A 12 7.383 -1.941 4.498 1.00 1.00 H new ATOM 0 HA MET A 12 8.297 0.545 3.201 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.533 -1.453 5.065 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.419 -0.149 4.300 1.00 1.00 H new ATOM 0 HG2 MET A 12 9.077 1.539 5.350 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.837 0.387 5.806 1.00 1.00 H new ATOM 0 HE1 MET A 12 9.056 -1.280 9.005 1.00 1.00 H new ATOM 0 HE2 MET A 12 7.658 -0.786 8.019 1.00 1.00 H new ATOM 0 HE3 MET A 12 8.864 -1.913 7.353 1.00 1.00 H new ATOM 199 N SER A 13 8.724 -0.612 1.048 1.00 1.00 N ATOM 200 CA SER A 13 9.215 -0.970 -0.271 1.00 1.00 C ATOM 201 C SER A 13 10.741 -1.033 -0.244 1.00 1.00 C ATOM 202 O SER A 13 11.386 -0.306 0.521 1.00 1.00 O ATOM 203 CB SER A 13 8.752 0.110 -1.266 1.00 1.00 C ATOM 204 OG SER A 13 8.410 -0.426 -2.530 1.00 1.00 O ATOM 0 H SER A 13 8.092 0.188 1.012 1.00 1.00 H new ATOM 0 HA SER A 13 8.828 -1.944 -0.571 1.00 1.00 H new ATOM 0 HB2 SER A 13 7.890 0.634 -0.853 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.545 0.848 -1.391 1.00 1.00 H new ATOM 0 HG SER A 13 7.437 -0.531 -2.588 1.00 1.00 H new ATOM 210 N ARG A 14 11.312 -1.870 -1.114 1.00 1.00 N ATOM 211 CA ARG A 14 12.745 -1.942 -1.345 1.00 1.00 C ATOM 212 C ARG A 14 13.135 -0.796 -2.277 1.00 1.00 C ATOM 213 O ARG A 14 12.567 0.292 -2.193 1.00 1.00 O ATOM 214 CB ARG A 14 13.093 -3.364 -1.829 1.00 1.00 C ATOM 215 CG ARG A 14 14.564 -3.740 -1.577 1.00 1.00 C ATOM 216 CD ARG A 14 14.715 -5.247 -1.374 1.00 1.00 C ATOM 217 NE ARG A 14 16.049 -5.608 -0.873 1.00 1.00 N ATOM 218 CZ ARG A 14 16.398 -5.660 0.420 1.00 1.00 C ATOM 219 NH1 ARG A 14 15.591 -5.225 1.380 1.00 1.00 N ATOM 220 NH2 ARG A 14 17.568 -6.160 0.786 1.00 1.00 N ATOM 0 H ARG A 14 10.777 -2.525 -1.684 1.00 1.00 H new ATOM 0 HA ARG A 14 13.340 -1.798 -0.443 1.00 1.00 H new ATOM 0 HB2 ARG A 14 12.448 -4.082 -1.323 1.00 1.00 H new ATOM 0 HB3 ARG A 14 12.881 -3.441 -2.895 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.175 -3.420 -2.421 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.933 -3.212 -0.698 1.00 1.00 H new ATOM 0 HD2 ARG A 14 13.958 -5.595 -0.671 1.00 1.00 H new ATOM 0 HD3 ARG A 14 14.532 -5.759 -2.319 1.00 1.00 H new ATOM 0 HE ARG A 14 16.765 -5.837 -1.563 1.00 1.00 H new ATOM 0 HH11 ARG A 14 14.678 -4.838 1.142 1.00 1.00 H new ATOM 0 HH12 ARG A 14 15.884 -5.278 2.356 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.216 -6.511 0.081 1.00 1.00 H new ATOM 0 HH22 ARG A 14 17.822 -6.194 1.773 1.00 1.00 H new ATOM 234 N SER A 15 14.101 -1.013 -3.162 1.00 1.00 N ATOM 235 CA SER A 15 14.726 0.022 -3.966 1.00 1.00 C ATOM 236 C SER A 15 15.238 1.136 -3.038 1.00 1.00 C ATOM 237 O SER A 15 16.164 0.864 -2.266 1.00 1.00 O ATOM 238 CB SER A 15 13.779 0.409 -5.115 1.00 1.00 C ATOM 239 OG SER A 15 14.528 0.770 -6.251 1.00 1.00 O ATOM 0 H SER A 15 14.480 -1.943 -3.343 1.00 1.00 H new ATOM 0 HA SER A 15 15.626 -0.310 -4.484 1.00 1.00 H new ATOM 0 HB2 SER A 15 13.121 -0.427 -5.353 1.00 1.00 H new ATOM 0 HB3 SER A 15 13.142 1.239 -4.809 1.00 1.00 H new ATOM 0 HG SER A 15 13.920 1.014 -6.980 1.00 1.00 H new ATOM 245 N SER A 16 14.663 2.339 -3.048 1.00 1.00 N ATOM 246 CA SER A 16 15.045 3.397 -2.125 1.00 1.00 C ATOM 247 C SER A 16 14.546 3.089 -0.710 1.00 1.00 C ATOM 248 O SER A 16 15.361 2.858 0.187 1.00 1.00 O ATOM 249 CB SER A 16 14.554 4.748 -2.651 1.00 1.00 C ATOM 250 OG SER A 16 15.069 4.955 -3.958 1.00 1.00 O ATOM 0 H SER A 16 13.921 2.603 -3.697 1.00 1.00 H new ATOM 0 HA SER A 16 16.132 3.451 -2.060 1.00 1.00 H new ATOM 0 HB2 SER A 16 13.464 4.771 -2.669 1.00 1.00 H new ATOM 0 HB3 SER A 16 14.879 5.550 -1.988 1.00 1.00 H new ATOM 0 HG SER A 16 14.756 5.818 -4.300 1.00 1.00 H new ATOM 256 N GLY A 17 13.235 3.092 -0.485 1.00 1.00 N ATOM 257 CA GLY A 17 12.652 3.086 0.847 1.00 1.00 C ATOM 258 C GLY A 17 11.415 3.963 0.810 1.00 1.00 C ATOM 259 O GLY A 17 11.511 5.187 0.764 1.00 1.00 O ATOM 0 H GLY A 17 12.542 3.099 -1.234 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.393 2.071 1.147 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.366 3.462 1.579 1.00 1.00 H new ATOM 263 N ARG A 18 10.237 3.350 0.750 1.00 1.00 N ATOM 264 CA ARG A 18 8.958 4.048 0.678 1.00 1.00 C ATOM 265 C ARG A 18 7.946 3.246 1.407 1.00 1.00 C ATOM 266 O ARG A 18 8.022 2.024 1.421 1.00 1.00 O ATOM 267 CB ARG A 18 8.449 4.109 -0.776 1.00 1.00 C ATOM 268 CG ARG A 18 9.262 4.915 -1.807 1.00 1.00 C ATOM 269 CD ARG A 18 9.059 6.428 -1.700 1.00 1.00 C ATOM 270 NE ARG A 18 9.602 6.960 -0.446 1.00 1.00 N ATOM 271 CZ ARG A 18 9.260 8.120 0.114 1.00 1.00 C ATOM 272 NH1 ARG A 18 8.490 8.987 -0.535 1.00 1.00 N ATOM 273 NH2 ARG A 18 9.677 8.392 1.342 1.00 1.00 N ATOM 0 H ARG A 18 10.143 2.334 0.750 1.00 1.00 H new ATOM 0 HA ARG A 18 9.097 5.048 1.088 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.371 3.086 -1.143 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.439 4.519 -0.757 1.00 1.00 H new ATOM 0 HG2 ARG A 18 10.321 4.689 -1.679 1.00 1.00 H new ATOM 0 HG3 ARG A 18 8.985 4.590 -2.810 1.00 1.00 H new ATOM 0 HD2 ARG A 18 9.542 6.921 -2.544 1.00 1.00 H new ATOM 0 HD3 ARG A 18 7.995 6.658 -1.763 1.00 1.00 H new ATOM 0 HE ARG A 18 10.300 6.395 0.038 1.00 1.00 H new ATOM 0 HH11 ARG A 18 8.154 8.768 -1.473 1.00 1.00 H new ATOM 0 HH12 ARG A 18 8.235 9.871 -0.095 1.00 1.00 H new ATOM 0 HH21 ARG A 18 10.252 7.717 1.846 1.00 1.00 H new ATOM 0 HH22 ARG A 18 9.423 9.276 1.783 1.00 1.00 H new ATOM 287 N VAL A 19 6.923 3.947 1.854 1.00 1.00 N ATOM 288 CA VAL A 19 5.716 3.323 2.308 1.00 1.00 C ATOM 289 C VAL A 19 4.797 3.280 1.098 1.00 1.00 C ATOM 290 O VAL A 19 3.848 4.055 0.969 1.00 1.00 O ATOM 291 CB VAL A 19 5.282 3.992 3.612 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.645 5.374 3.511 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.366 3.053 4.413 1.00 1.00 C ATOM 0 H VAL A 19 6.914 4.965 1.909 1.00 1.00 H new ATOM 0 HA VAL A 19 5.773 2.283 2.628 1.00 1.00 H new ATOM 0 HB VAL A 19 6.225 4.176 4.127 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.386 5.729 4.509 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.350 6.067 3.051 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.743 5.315 2.902 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.064 3.542 5.339 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.481 2.817 3.822 1.00 1.00 H new ATOM 0 HG23 VAL A 19 4.902 2.133 4.646 1.00 1.00 H new ATOM 303 N TYR A 20 5.152 2.411 0.147 1.00 1.00 N ATOM 304 CA TYR A 20 4.122 1.966 -0.788 1.00 1.00 C ATOM 305 C TYR A 20 3.185 1.095 0.058 1.00 1.00 C ATOM 306 O TYR A 20 3.593 0.508 1.065 1.00 1.00 O ATOM 307 CB TYR A 20 4.667 1.303 -2.081 1.00 1.00 C ATOM 308 CG TYR A 20 5.182 -0.129 -2.051 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.607 -0.711 -0.858 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.206 -0.911 -3.218 1.00 1.00 C ATOM 311 CE1 TYR A 20 5.959 -2.068 -0.789 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.489 -2.290 -3.153 1.00 1.00 C ATOM 313 CZ TYR A 20 5.840 -2.883 -1.925 1.00 1.00 C ATOM 314 OH TYR A 20 6.037 -4.222 -1.805 1.00 1.00 O ATOM 0 H TYR A 20 6.085 2.023 0.009 1.00 1.00 H new ATOM 0 HA TYR A 20 3.580 2.805 -1.224 1.00 1.00 H new ATOM 0 HB2 TYR A 20 3.871 1.344 -2.825 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.479 1.931 -2.448 1.00 1.00 H new ATOM 0 HD1 TYR A 20 5.667 -0.104 0.033 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.006 -0.451 -4.174 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.322 -2.485 0.139 1.00 1.00 H new ATOM 0 HE2 TYR A 20 5.437 -2.893 -4.047 1.00 1.00 H new ATOM 0 HH TYR A 20 5.918 -4.650 -2.679 1.00 1.00 H new ATOM 324 N TYR A 21 1.906 1.059 -0.254 1.00 1.00 N ATOM 325 CA TYR A 21 1.004 0.176 0.457 1.00 1.00 C ATOM 326 C TYR A 21 0.887 -1.052 -0.433 1.00 1.00 C ATOM 327 O TYR A 21 1.128 -0.958 -1.637 1.00 1.00 O ATOM 328 CB TYR A 21 -0.328 0.861 0.766 1.00 1.00 C ATOM 329 CG TYR A 21 -0.335 2.071 1.690 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.790 2.886 1.905 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.531 2.398 2.352 1.00 1.00 C ATOM 332 CE1 TYR A 21 0.708 4.032 2.693 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.607 3.540 3.172 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.496 4.391 3.315 1.00 1.00 C ATOM 335 OH TYR A 21 -0.570 5.528 4.057 1.00 1.00 O ATOM 0 H TYR A 21 1.472 1.622 -0.985 1.00 1.00 H new ATOM 0 HA TYR A 21 1.371 -0.106 1.444 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.769 1.168 -0.182 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.991 0.112 1.198 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.733 2.619 1.452 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -2.399 1.768 2.231 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.583 4.651 2.826 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.525 3.764 3.695 1.00 1.00 H new ATOM 0 HH TYR A 21 0.059 6.191 3.703 1.00 1.00 H new ATOM 345 N PHE A 22 0.529 -2.198 0.131 1.00 1.00 N ATOM 346 CA PHE A 22 0.374 -3.440 -0.604 1.00 1.00 C ATOM 347 C PHE A 22 -0.939 -4.075 -0.175 1.00 1.00 C ATOM 348 O PHE A 22 -1.123 -4.387 1.003 1.00 1.00 O ATOM 349 CB PHE A 22 1.595 -4.334 -0.382 1.00 1.00 C ATOM 350 CG PHE A 22 1.479 -5.742 -0.936 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.667 -5.983 -2.310 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.196 -6.817 -0.071 1.00 1.00 C ATOM 353 CE1 PHE A 22 1.604 -7.295 -2.814 1.00 1.00 C ATOM 354 CE2 PHE A 22 1.122 -8.126 -0.577 1.00 1.00 C ATOM 355 CZ PHE A 22 1.337 -8.366 -1.944 1.00 1.00 C ATOM 0 H PHE A 22 0.336 -2.289 1.128 1.00 1.00 H new ATOM 0 HA PHE A 22 0.326 -3.271 -1.680 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.463 -3.854 -0.834 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.788 -4.398 0.689 1.00 1.00 H new ATOM 0 HD1 PHE A 22 1.860 -5.158 -2.980 1.00 1.00 H new ATOM 0 HD2 PHE A 22 1.036 -6.635 0.981 1.00 1.00 H new ATOM 0 HE1 PHE A 22 1.760 -7.479 -3.867 1.00 1.00 H new ATOM 0 HE2 PHE A 22 0.899 -8.949 0.086 1.00 1.00 H new ATOM 0 HZ PHE A 22 1.297 -9.375 -2.327 1.00 1.00 H new ATOM 365 N ASN A 23 -1.862 -4.187 -1.127 1.00 1.00 N ATOM 366 CA ASN A 23 -3.072 -4.984 -1.050 1.00 1.00 C ATOM 367 C ASN A 23 -2.644 -6.427 -1.042 1.00 1.00 C ATOM 368 O ASN A 23 -1.770 -6.819 -1.813 1.00 1.00 O ATOM 369 CB ASN A 23 -3.895 -4.805 -2.324 1.00 1.00 C ATOM 370 CG ASN A 23 -5.313 -5.351 -2.290 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.530 -6.483 -1.911 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.319 -4.627 -2.754 1.00 1.00 N ATOM 0 H ASN A 23 -1.777 -3.697 -2.017 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.649 -4.693 -0.172 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.943 -3.741 -2.554 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.363 -5.285 -3.146 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.259 -5.023 -2.789 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -6.155 -3.673 -3.077 1.00 1.00 H new ATOM 379 N HIS A 24 -3.344 -7.213 -0.256 1.00 1.00 N ATOM 380 CA HIS A 24 -3.078 -8.621 -0.079 1.00 1.00 C ATOM 381 C HIS A 24 -4.143 -9.525 -0.699 1.00 1.00 C ATOM 382 O HIS A 24 -3.882 -10.688 -0.987 1.00 1.00 O ATOM 383 CB HIS A 24 -2.915 -8.863 1.415 1.00 1.00 C ATOM 384 CG HIS A 24 -4.071 -8.532 2.320 1.00 1.00 C ATOM 385 ND1 HIS A 24 -4.061 -7.604 3.335 1.00 1.00 N ATOM 386 CD2 HIS A 24 -5.297 -9.134 2.331 1.00 1.00 C ATOM 387 CE1 HIS A 24 -5.279 -7.613 3.895 1.00 1.00 C ATOM 388 NE2 HIS A 24 -6.064 -8.540 3.330 1.00 1.00 N ATOM 0 H HIS A 24 -4.137 -6.880 0.293 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.166 -8.886 -0.613 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.672 -9.916 1.557 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.053 -8.289 1.753 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -5.616 -9.933 1.678 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -5.587 -6.958 4.697 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -7.027 -8.765 3.580 1.00 1.00 H new ATOM 396 N ILE A 25 -5.342 -8.998 -0.925 1.00 1.00 N ATOM 397 CA ILE A 25 -6.467 -9.640 -1.591 1.00 1.00 C ATOM 398 C ILE A 25 -6.094 -9.827 -3.055 1.00 1.00 C ATOM 399 O ILE A 25 -6.251 -10.916 -3.601 1.00 1.00 O ATOM 400 CB ILE A 25 -7.728 -8.760 -1.444 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.986 -8.330 0.019 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.970 -9.442 -2.031 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.170 -6.828 0.136 1.00 1.00 C ATOM 0 H ILE A 25 -5.567 -8.049 -0.628 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.687 -10.610 -1.144 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.531 -7.855 -2.019 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -8.874 -8.836 0.396 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -7.150 -8.644 0.644 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.835 -8.791 -1.908 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.811 -9.637 -3.092 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -9.148 -10.384 -1.512 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.349 -6.563 1.178 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -7.271 -6.323 -0.217 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -9.022 -6.518 -0.469 1.00 1.00 H new ATOM 415 N THR A 26 -5.602 -8.761 -3.686 1.00 1.00 N ATOM 416 CA THR A 26 -5.301 -8.736 -5.106 1.00 1.00 C ATOM 417 C THR A 26 -3.797 -8.846 -5.359 1.00 1.00 C ATOM 418 O THR A 26 -3.385 -8.907 -6.513 1.00 1.00 O ATOM 419 CB THR A 26 -5.898 -7.468 -5.740 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.176 -6.322 -5.317 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.375 -7.274 -5.373 1.00 1.00 C ATOM 0 H THR A 26 -5.400 -7.880 -3.212 1.00 1.00 H new ATOM 0 HA THR A 26 -5.759 -9.604 -5.579 1.00 1.00 H new ATOM 0 HB THR A 26 -5.823 -7.593 -6.820 1.00 1.00 H new ATOM 0 HG1 THR A 26 -5.564 -5.521 -5.728 1.00 1.00 H new ATOM 0 HG21 THR A 26 -7.751 -6.366 -5.844 1.00 1.00 H new ATOM 0 HG22 THR A 26 -7.952 -8.130 -5.723 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.473 -7.188 -4.291 1.00 1.00 H new ATOM 429 N ASN A 27 -2.986 -8.831 -4.295 1.00 1.00 N ATOM 430 CA ASN A 27 -1.526 -8.771 -4.305 1.00 1.00 C ATOM 431 C ASN A 27 -1.031 -7.693 -5.277 1.00 1.00 C ATOM 432 O ASN A 27 -0.568 -8.006 -6.372 1.00 1.00 O ATOM 433 CB ASN A 27 -0.933 -10.169 -4.537 1.00 1.00 C ATOM 434 CG ASN A 27 -1.276 -11.081 -3.367 1.00 1.00 C ATOM 435 OD1 ASN A 27 -0.661 -11.005 -2.308 1.00 1.00 O ATOM 436 ND2 ASN A 27 -2.298 -11.911 -3.489 1.00 1.00 N ATOM 0 H ASN A 27 -3.359 -8.863 -3.346 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.161 -8.459 -3.327 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -1.324 -10.590 -5.463 1.00 1.00 H new ATOM 0 HB3 ASN A 27 0.149 -10.100 -4.650 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -2.579 -12.493 -2.700 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -2.805 -11.969 -4.372 1.00 1.00 H new ATOM 443 N ALA A 28 -1.157 -6.419 -4.895 1.00 1.00 N ATOM 444 CA ALA A 28 -0.799 -5.243 -5.699 1.00 1.00 C ATOM 445 C ALA A 28 -0.282 -4.145 -4.771 1.00 1.00 C ATOM 446 O ALA A 28 -0.597 -4.192 -3.587 1.00 1.00 O ATOM 447 CB ALA A 28 -2.050 -4.723 -6.416 1.00 1.00 C ATOM 0 H ALA A 28 -1.527 -6.166 -3.979 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.035 -5.516 -6.427 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -1.790 -3.850 -7.014 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.448 -5.503 -7.066 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -2.803 -4.446 -5.679 1.00 1.00 H new ATOM 453 N SER A 29 0.425 -3.127 -5.271 1.00 1.00 N ATOM 454 CA SER A 29 0.944 -2.029 -4.446 1.00 1.00 C ATOM 455 C SER A 29 0.656 -0.639 -5.024 1.00 1.00 C ATOM 456 O SER A 29 0.435 -0.534 -6.233 1.00 1.00 O ATOM 457 CB SER A 29 2.436 -2.237 -4.180 1.00 1.00 C ATOM 458 OG SER A 29 3.140 -2.603 -5.361 1.00 1.00 O ATOM 0 H SER A 29 0.655 -3.040 -6.261 1.00 1.00 H new ATOM 0 HA SER A 29 0.406 -2.058 -3.498 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.863 -1.321 -3.772 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.565 -3.013 -3.425 1.00 1.00 H new ATOM 0 HG SER A 29 4.090 -2.387 -5.256 1.00 1.00 H new ATOM 464 N GLN A 30 0.635 0.404 -4.176 1.00 1.00 N ATOM 465 CA GLN A 30 0.149 1.753 -4.523 1.00 1.00 C ATOM 466 C GLN A 30 0.635 2.792 -3.499 1.00 1.00 C ATOM 467 O GLN A 30 1.392 2.462 -2.592 1.00 1.00 O ATOM 468 CB GLN A 30 -1.398 1.778 -4.592 1.00 1.00 C ATOM 469 CG GLN A 30 -1.974 1.298 -5.927 1.00 1.00 C ATOM 470 CD GLN A 30 -3.434 1.711 -6.110 1.00 1.00 C ATOM 471 OE1 GLN A 30 -4.341 0.879 -6.086 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.689 2.993 -6.310 1.00 1.00 N ATOM 0 H GLN A 30 0.961 0.333 -3.212 1.00 1.00 H new ATOM 0 HA GLN A 30 0.553 2.008 -5.503 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.796 1.154 -3.792 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.743 2.795 -4.405 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.378 1.704 -6.744 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -1.896 0.212 -5.985 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -2.925 3.668 -6.327 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.650 3.306 -6.448 1.00 1.00 H new ATOM 481 N TRP A 31 0.184 4.048 -3.631 1.00 1.00 N ATOM 482 CA TRP A 31 0.683 5.204 -2.891 1.00 1.00 C ATOM 483 C TRP A 31 -0.408 5.952 -2.107 1.00 1.00 C ATOM 484 O TRP A 31 -0.091 6.741 -1.211 1.00 1.00 O ATOM 485 CB TRP A 31 1.308 6.150 -3.916 1.00 1.00 C ATOM 486 CG TRP A 31 2.285 5.502 -4.844 1.00 1.00 C ATOM 487 CD1 TRP A 31 2.027 5.140 -6.119 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.634 5.033 -4.565 1.00 1.00 C ATOM 489 NE1 TRP A 31 3.119 4.490 -6.650 1.00 1.00 N ATOM 490 CE2 TRP A 31 4.130 4.365 -5.723 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.483 5.095 -3.445 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.391 3.755 -5.754 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.754 4.503 -3.476 1.00 1.00 C ATOM 494 CH2 TRP A 31 6.213 3.828 -4.620 1.00 1.00 C ATOM 0 H TRP A 31 -0.565 4.290 -4.280 1.00 1.00 H new ATOM 0 HA TRP A 31 1.399 4.854 -2.147 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.511 6.603 -4.506 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.811 6.958 -3.386 1.00 1.00 H new ATOM 0 HD1 TRP A 31 1.103 5.331 -6.644 1.00 1.00 H new ATOM 0 HE1 TRP A 31 3.172 4.145 -7.608 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.152 5.604 -2.552 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.726 3.235 -6.640 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.391 4.567 -2.606 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.191 3.369 -4.626 1.00 1.00 H new ATOM 505 N GLU A 32 -1.682 5.782 -2.466 1.00 1.00 N ATOM 506 CA GLU A 32 -2.789 6.376 -1.713 1.00 1.00 C ATOM 507 C GLU A 32 -2.953 5.669 -0.354 1.00 1.00 C ATOM 508 O GLU A 32 -2.403 4.592 -0.123 1.00 1.00 O ATOM 509 CB GLU A 32 -4.114 6.359 -2.520 1.00 1.00 C ATOM 510 CG GLU A 32 -4.637 7.730 -2.975 1.00 1.00 C ATOM 511 CD GLU A 32 -4.957 8.734 -1.860 1.00 1.00 C ATOM 512 OE1 GLU A 32 -4.296 8.767 -0.795 1.00 1.00 O ATOM 513 OE2 GLU A 32 -5.859 9.578 -2.055 1.00 1.00 O ATOM 0 H GLU A 32 -1.974 5.236 -3.277 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.544 7.422 -1.531 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.972 5.734 -3.402 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.882 5.882 -1.911 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -3.896 8.177 -3.637 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -5.540 7.574 -3.566 1.00 1.00 H new ATOM 520 N ARG A 33 -3.763 6.247 0.536 1.00 1.00 N ATOM 521 CA ARG A 33 -4.052 5.715 1.867 1.00 1.00 C ATOM 522 C ARG A 33 -5.504 5.249 1.896 1.00 1.00 C ATOM 523 O ARG A 33 -6.371 6.100 1.669 1.00 1.00 O ATOM 524 CB ARG A 33 -3.768 6.821 2.892 1.00 1.00 C ATOM 525 CG ARG A 33 -3.917 6.409 4.364 1.00 1.00 C ATOM 526 CD ARG A 33 -3.559 7.575 5.294 1.00 1.00 C ATOM 527 NE ARG A 33 -4.736 8.356 5.709 1.00 1.00 N ATOM 528 CZ ARG A 33 -5.287 9.403 5.081 1.00 1.00 C ATOM 529 NH1 ARG A 33 -4.790 9.851 3.933 1.00 1.00 N ATOM 530 NH2 ARG A 33 -6.341 10.017 5.599 1.00 1.00 N ATOM 0 H ARG A 33 -4.249 7.123 0.344 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.425 4.858 2.113 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.753 7.186 2.735 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -4.441 7.656 2.696 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.941 6.087 4.554 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -3.270 5.557 4.575 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.056 7.186 6.179 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.852 8.233 4.789 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.185 8.065 6.578 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.977 9.396 3.517 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.221 10.649 3.468 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.738 9.693 6.481 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.756 10.814 5.116 1.00 1.00 H new ATOM 544 N PRO A 34 -5.810 3.952 2.106 1.00 1.00 N ATOM 545 CA PRO A 34 -7.171 3.481 1.923 1.00 1.00 C ATOM 546 C PRO A 34 -8.137 3.971 3.000 1.00 1.00 C ATOM 547 O PRO A 34 -8.801 4.982 2.782 1.00 1.00 O ATOM 548 CB PRO A 34 -7.094 1.969 1.823 1.00 1.00 C ATOM 549 CG PRO A 34 -5.703 1.531 2.236 1.00 1.00 C ATOM 550 CD PRO A 34 -4.884 2.827 2.255 1.00 1.00 C ATOM 0 HA PRO A 34 -7.595 3.900 1.011 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.843 1.508 2.467 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.306 1.645 0.804 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.712 1.052 3.215 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.288 0.809 1.532 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.328 2.912 3.189 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.152 2.827 1.447 1.00 1.00 H new ATOM 558 N SER A 35 -8.238 3.272 4.138 1.00 1.00 N ATOM 559 CA SER A 35 -9.214 3.506 5.199 1.00 1.00 C ATOM 560 C SER A 35 -10.585 3.931 4.629 1.00 1.00 C ATOM 561 O SER A 35 -11.056 5.054 4.846 1.00 1.00 O ATOM 562 CB SER A 35 -8.603 4.484 6.219 1.00 1.00 C ATOM 563 OG SER A 35 -8.856 4.062 7.545 1.00 1.00 O ATOM 0 H SER A 35 -7.612 2.495 4.349 1.00 1.00 H new ATOM 0 HA SER A 35 -9.433 2.581 5.733 1.00 1.00 H new ATOM 0 HB2 SER A 35 -7.528 4.558 6.057 1.00 1.00 H new ATOM 0 HB3 SER A 35 -9.018 5.480 6.066 1.00 1.00 H new ATOM 0 HG SER A 35 -8.456 4.699 8.173 1.00 1.00 H new ATOM 569 N GLY A 36 -11.206 3.056 3.830 1.00 1.00 N ATOM 570 CA GLY A 36 -12.512 3.291 3.237 1.00 1.00 C ATOM 571 C GLY A 36 -12.718 2.415 2.030 1.00 1.00 C ATOM 572 O GLY A 36 -12.359 2.872 0.924 1.00 1.00 O ATOM 573 OXT GLY A 36 -13.258 1.304 2.189 1.00 1.00 O ATOM 0 H GLY A 36 -10.803 2.154 3.578 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -13.291 3.093 3.973 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -12.603 4.339 2.951 1.00 1.00 H new