USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= -1.38! X(o=-2.6!,f=-2.9) USER MOD Set 1.2: B 50 TYR OH : rot -37:sc= -1.27! USER MOD Single : A 19 MET CE :methyl 177:sc= -4.14! (180deg=-4.39!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -120:sc= -2.44 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0215 USER MOD Single : A 24 SER OG : rot 28:sc= 0.708 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.019) USER MOD Single : A 28 TYR OH : rot 0:sc= -5.77! USER MOD Single : A 31 ASN : amide:sc= -8.83! C(o=-8.8!,f=-20!) USER MOD Single : A 35 GLN : amide:sc= -0.81 K(o=-0.81,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.972 USER MOD Single : A 37 THR OG1 : rot -128:sc= -2.81 USER MOD Single : A 38 THR OG1 : rot -170:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.17) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 3.023 -13.194 11.785 1.00 0.00 N ATOM 2 CA PHE A 5 3.304 -12.501 10.495 1.00 0.00 C ATOM 3 C PHE A 5 3.832 -13.500 9.462 1.00 0.00 C ATOM 4 O PHE A 5 5.002 -13.832 9.446 1.00 0.00 O ATOM 5 CB PHE A 5 4.372 -11.460 10.829 1.00 0.00 C ATOM 6 CG PHE A 5 3.752 -10.343 11.635 1.00 0.00 C ATOM 7 CD1 PHE A 5 3.646 -10.460 13.026 1.00 0.00 C ATOM 8 CD2 PHE A 5 3.284 -9.191 10.991 1.00 0.00 C ATOM 9 CE1 PHE A 5 3.072 -9.424 13.773 1.00 0.00 C ATOM 10 CE2 PHE A 5 2.710 -8.155 11.738 1.00 0.00 C ATOM 11 CZ PHE A 5 2.604 -8.273 13.129 1.00 0.00 C ATOM 0 HA PHE A 5 2.411 -12.045 10.068 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.182 -11.923 11.392 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.807 -11.063 9.912 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.007 -11.349 13.523 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.366 -9.102 9.918 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.990 -9.513 14.846 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.350 -7.266 11.242 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.161 -7.475 13.706 1.00 0.00 H new ATOM 21 N GLU A 6 2.980 -13.983 8.599 1.00 0.00 N ATOM 22 CA GLU A 6 3.434 -14.960 7.568 1.00 0.00 C ATOM 23 C GLU A 6 2.767 -14.659 6.223 1.00 0.00 C ATOM 24 O GLU A 6 1.584 -14.873 6.044 1.00 0.00 O ATOM 25 CB GLU A 6 2.990 -16.326 8.093 1.00 0.00 C ATOM 26 CG GLU A 6 3.944 -16.782 9.199 1.00 0.00 C ATOM 27 CD GLU A 6 3.208 -17.724 10.153 1.00 0.00 C ATOM 28 OE1 GLU A 6 2.755 -18.762 9.698 1.00 0.00 O ATOM 29 OE2 GLU A 6 3.108 -17.391 11.323 1.00 0.00 O ATOM 0 H GLU A 6 1.989 -13.743 8.563 1.00 0.00 H new ATOM 0 HA GLU A 6 4.511 -14.917 7.405 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.972 -16.266 8.478 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.982 -17.054 7.282 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.806 -17.288 8.764 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.324 -15.918 9.745 1.00 0.00 H new ATOM 36 N ILE A 7 3.516 -14.165 5.277 1.00 0.00 N ATOM 37 CA ILE A 7 2.924 -13.851 3.945 1.00 0.00 C ATOM 38 C ILE A 7 3.867 -14.310 2.824 1.00 0.00 C ATOM 39 O ILE A 7 5.065 -14.376 3.014 1.00 0.00 O ATOM 40 CB ILE A 7 2.772 -12.331 3.927 1.00 0.00 C ATOM 41 CG1 ILE A 7 4.133 -11.681 4.192 1.00 0.00 C ATOM 42 CG2 ILE A 7 1.784 -11.902 5.014 1.00 0.00 C ATOM 43 CD1 ILE A 7 3.981 -10.158 4.181 1.00 0.00 C ATOM 0 H ILE A 7 4.512 -13.965 5.368 1.00 0.00 H new ATOM 0 HA ILE A 7 1.972 -14.358 3.787 1.00 0.00 H new ATOM 0 HB ILE A 7 2.399 -12.015 2.953 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.525 -12.011 5.154 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.850 -11.991 3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.676 -10.817 5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.815 -12.365 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.156 -12.217 5.989 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.949 -9.694 4.370 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.608 -9.837 3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.277 -9.857 4.957 1.00 0.00 H new ATOM 55 N PRO A 8 3.294 -14.615 1.681 1.00 0.00 N ATOM 56 CA PRO A 8 4.098 -15.069 0.524 1.00 0.00 C ATOM 57 C PRO A 8 4.610 -13.878 -0.300 1.00 0.00 C ATOM 58 O PRO A 8 4.735 -13.964 -1.505 1.00 0.00 O ATOM 59 CB PRO A 8 3.102 -15.887 -0.288 1.00 0.00 C ATOM 60 CG PRO A 8 1.744 -15.348 0.067 1.00 0.00 C ATOM 61 CD PRO A 8 1.863 -14.575 1.361 1.00 0.00 C ATOM 0 HA PRO A 8 4.985 -15.629 0.820 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.295 -15.789 -1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.177 -16.947 -0.046 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.372 -14.702 -0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.029 -16.163 0.176 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.510 -13.550 1.245 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.266 -15.030 2.152 1.00 0.00 H new ATOM 69 N ASP A 9 4.917 -12.775 0.335 1.00 0.00 N ATOM 70 CA ASP A 9 5.427 -11.587 -0.412 1.00 0.00 C ATOM 71 C ASP A 9 4.577 -11.312 -1.659 1.00 0.00 C ATOM 72 O ASP A 9 5.085 -11.209 -2.757 1.00 0.00 O ATOM 73 CB ASP A 9 6.850 -11.971 -0.800 1.00 0.00 C ATOM 74 CG ASP A 9 7.552 -10.770 -1.434 1.00 0.00 C ATOM 75 OD1 ASP A 9 7.150 -9.654 -1.150 1.00 0.00 O ATOM 76 OD2 ASP A 9 8.482 -10.985 -2.193 1.00 0.00 O ATOM 0 H ASP A 9 4.836 -12.647 1.344 1.00 0.00 H new ATOM 0 HA ASP A 9 5.387 -10.675 0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.400 -12.303 0.080 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.834 -12.806 -1.500 1.00 0.00 H new ATOM 81 N ASP A 10 3.289 -11.192 -1.495 1.00 0.00 N ATOM 82 CA ASP A 10 2.409 -10.924 -2.670 1.00 0.00 C ATOM 83 C ASP A 10 0.975 -10.650 -2.206 1.00 0.00 C ATOM 84 O ASP A 10 0.055 -11.362 -2.552 1.00 0.00 O ATOM 85 CB ASP A 10 2.467 -12.202 -3.507 1.00 0.00 C ATOM 86 CG ASP A 10 2.245 -11.856 -4.981 1.00 0.00 C ATOM 87 OD1 ASP A 10 2.838 -10.893 -5.438 1.00 0.00 O ATOM 88 OD2 ASP A 10 1.487 -12.562 -5.626 1.00 0.00 O ATOM 0 H ASP A 10 2.807 -11.268 -0.599 1.00 0.00 H new ATOM 0 HA ASP A 10 2.731 -10.050 -3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.433 -12.690 -3.378 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.706 -12.906 -3.169 1.00 0.00 H new ATOM 93 N VAL A 11 0.782 -9.625 -1.422 1.00 0.00 N ATOM 94 CA VAL A 11 -0.590 -9.308 -0.934 1.00 0.00 C ATOM 95 C VAL A 11 -1.307 -8.376 -1.925 1.00 0.00 C ATOM 96 O VAL A 11 -0.794 -7.327 -2.261 1.00 0.00 O ATOM 97 CB VAL A 11 -0.374 -8.598 0.401 1.00 0.00 C ATOM 98 CG1 VAL A 11 -1.723 -8.150 0.965 1.00 0.00 C ATOM 99 CG2 VAL A 11 0.299 -9.560 1.383 1.00 0.00 C ATOM 0 H VAL A 11 1.515 -8.994 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.209 -10.199 -0.832 1.00 0.00 H new ATOM 0 HB VAL A 11 0.262 -7.726 0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.569 -7.643 1.918 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.202 -7.466 0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.361 -9.020 1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.455 -9.056 2.337 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.338 -10.432 1.533 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.260 -9.878 0.980 1.00 0.00 H new ATOM 109 N PRO A 12 -2.477 -8.785 -2.367 1.00 0.00 N ATOM 110 CA PRO A 12 -3.252 -7.957 -3.327 1.00 0.00 C ATOM 111 C PRO A 12 -3.911 -6.762 -2.621 1.00 0.00 C ATOM 112 O PRO A 12 -4.593 -5.974 -3.243 1.00 0.00 O ATOM 113 CB PRO A 12 -4.318 -8.915 -3.848 1.00 0.00 C ATOM 114 CG PRO A 12 -4.488 -9.935 -2.765 1.00 0.00 C ATOM 115 CD PRO A 12 -3.177 -10.033 -2.028 1.00 0.00 C ATOM 0 HA PRO A 12 -2.627 -7.537 -4.115 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.254 -8.393 -4.048 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.007 -9.381 -4.783 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.289 -9.644 -2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.764 -10.901 -3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.331 -10.124 -0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.607 -10.907 -2.343 1.00 0.00 H new ATOM 123 N LEU A 13 -3.724 -6.629 -1.329 1.00 0.00 N ATOM 124 CA LEU A 13 -4.347 -5.490 -0.588 1.00 0.00 C ATOM 125 C LEU A 13 -5.873 -5.509 -0.777 1.00 0.00 C ATOM 126 O LEU A 13 -6.378 -6.200 -1.640 1.00 0.00 O ATOM 127 CB LEU A 13 -3.729 -4.221 -1.186 1.00 0.00 C ATOM 128 CG LEU A 13 -2.342 -3.993 -0.575 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.311 -4.856 -1.308 1.00 0.00 C ATOM 130 CD2 LEU A 13 -1.956 -2.519 -0.714 1.00 0.00 C ATOM 0 H LEU A 13 -3.166 -7.262 -0.756 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.164 -5.547 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.650 -4.317 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.371 -3.363 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.364 -4.267 0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.325 -4.693 -0.873 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.581 -5.907 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.292 -4.582 -2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.970 -2.359 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.936 -2.246 -1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.687 -1.901 -0.193 1.00 0.00 H new ATOM 142 N PRO A 14 -6.566 -4.757 0.046 1.00 0.00 N ATOM 143 CA PRO A 14 -8.045 -4.713 -0.042 1.00 0.00 C ATOM 144 C PRO A 14 -8.496 -3.873 -1.242 1.00 0.00 C ATOM 145 O PRO A 14 -7.692 -3.311 -1.955 1.00 0.00 O ATOM 146 CB PRO A 14 -8.466 -4.069 1.277 1.00 0.00 C ATOM 147 CG PRO A 14 -7.283 -3.267 1.722 1.00 0.00 C ATOM 148 CD PRO A 14 -6.049 -3.893 1.117 1.00 0.00 C ATOM 0 HA PRO A 14 -8.492 -5.696 -0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.343 -3.435 1.143 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.729 -4.825 2.017 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.382 -2.230 1.402 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.214 -3.259 2.810 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.371 -3.135 0.724 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.491 -4.467 1.857 1.00 0.00 H new ATOM 156 N ALA A 15 -9.779 -3.797 -1.473 1.00 0.00 N ATOM 157 CA ALA A 15 -10.285 -3.006 -2.633 1.00 0.00 C ATOM 158 C ALA A 15 -10.004 -1.514 -2.433 1.00 0.00 C ATOM 159 O ALA A 15 -9.767 -1.059 -1.333 1.00 0.00 O ATOM 160 CB ALA A 15 -11.791 -3.267 -2.660 1.00 0.00 C ATOM 0 H ALA A 15 -10.499 -4.248 -0.909 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.800 -3.293 -3.566 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.240 -2.719 -3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.973 -4.334 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.235 -2.935 -1.722 1.00 0.00 H new ATOM 166 N GLY A 16 -10.031 -0.752 -3.493 1.00 0.00 N ATOM 167 CA GLY A 16 -9.768 0.710 -3.371 1.00 0.00 C ATOM 168 C GLY A 16 -8.271 0.946 -3.150 1.00 0.00 C ATOM 169 O GLY A 16 -7.865 1.977 -2.651 1.00 0.00 O ATOM 0 H GLY A 16 -10.224 -1.080 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.099 1.226 -4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.338 1.124 -2.540 1.00 0.00 H new ATOM 173 N TRP A 17 -7.449 0.000 -3.511 1.00 0.00 N ATOM 174 CA TRP A 17 -5.981 0.173 -3.314 1.00 0.00 C ATOM 175 C TRP A 17 -5.225 -0.045 -4.625 1.00 0.00 C ATOM 176 O TRP A 17 -5.583 -0.887 -5.424 1.00 0.00 O ATOM 177 CB TRP A 17 -5.602 -0.903 -2.306 1.00 0.00 C ATOM 178 CG TRP A 17 -5.751 -0.359 -0.930 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.855 -0.472 -0.163 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.781 0.387 -0.150 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.624 0.158 1.049 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.353 0.702 1.104 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.472 0.812 -0.409 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.640 1.418 2.068 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.754 1.530 0.555 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.333 1.832 1.789 1.00 0.00 C ATOM 0 H TRP A 17 -7.729 -0.885 -3.934 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.730 1.178 -2.973 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.238 -1.779 -2.434 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.575 -1.228 -2.472 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.769 -0.972 -0.447 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.305 0.214 1.806 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.013 0.584 -1.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.093 1.650 3.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.745 1.852 0.343 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.772 2.385 2.528 1.00 0.00 H new ATOM 197 N GLU A 18 -4.177 0.701 -4.853 1.00 0.00 N ATOM 198 CA GLU A 18 -3.406 0.519 -6.115 1.00 0.00 C ATOM 199 C GLU A 18 -1.899 0.553 -5.853 1.00 0.00 C ATOM 200 O GLU A 18 -1.295 1.611 -5.842 1.00 0.00 O ATOM 201 CB GLU A 18 -3.797 1.702 -7.001 1.00 0.00 C ATOM 202 CG GLU A 18 -4.527 1.194 -8.244 1.00 0.00 C ATOM 203 CD GLU A 18 -5.960 0.804 -7.871 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.495 1.400 -6.950 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.497 -0.084 -8.512 1.00 0.00 O ATOM 0 H GLU A 18 -3.824 1.423 -4.225 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.628 -0.444 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.437 2.388 -6.447 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.907 2.260 -7.292 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.537 1.966 -9.013 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.002 0.335 -8.661 1.00 0.00 H new ATOM 212 N MET A 19 -1.271 -0.584 -5.667 1.00 0.00 N ATOM 213 CA MET A 19 0.196 -0.561 -5.449 1.00 0.00 C ATOM 214 C MET A 19 0.852 0.034 -6.686 1.00 0.00 C ATOM 215 O MET A 19 0.713 -0.469 -7.785 1.00 0.00 O ATOM 216 CB MET A 19 0.650 -2.003 -5.253 1.00 0.00 C ATOM 217 CG MET A 19 0.168 -2.879 -6.415 1.00 0.00 C ATOM 218 SD MET A 19 -0.293 -4.514 -5.792 1.00 0.00 S ATOM 219 CE MET A 19 -1.625 -3.980 -4.688 1.00 0.00 C ATOM 0 H MET A 19 -1.707 -1.506 -5.658 1.00 0.00 H new ATOM 0 HA MET A 19 0.468 0.036 -4.579 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.737 -2.043 -5.186 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.259 -2.389 -4.312 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.686 -2.412 -6.906 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.955 -2.973 -7.164 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.092 -4.853 -4.233 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.216 -3.339 -3.907 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.370 -3.426 -5.259 1.00 0.00 H new ATOM 229 N ALA A 20 1.550 1.105 -6.517 1.00 0.00 N ATOM 230 CA ALA A 20 2.209 1.758 -7.675 1.00 0.00 C ATOM 231 C ALA A 20 3.597 2.232 -7.261 1.00 0.00 C ATOM 232 O ALA A 20 4.131 1.794 -6.260 1.00 0.00 O ATOM 233 CB ALA A 20 1.296 2.936 -8.023 1.00 0.00 C ATOM 0 H ALA A 20 1.698 1.566 -5.619 1.00 0.00 H new ATOM 0 HA ALA A 20 2.344 1.094 -8.529 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.710 3.478 -8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.303 2.564 -8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.224 3.606 -7.166 1.00 0.00 H new ATOM 239 N LYS A 21 4.195 3.118 -8.007 1.00 0.00 N ATOM 240 CA LYS A 21 5.551 3.588 -7.618 1.00 0.00 C ATOM 241 C LYS A 21 5.581 5.104 -7.466 1.00 0.00 C ATOM 242 O LYS A 21 5.026 5.837 -8.263 1.00 0.00 O ATOM 243 CB LYS A 21 6.479 3.131 -8.742 1.00 0.00 C ATOM 244 CG LYS A 21 6.027 3.754 -10.063 1.00 0.00 C ATOM 245 CD LYS A 21 7.028 3.400 -11.165 1.00 0.00 C ATOM 246 CE LYS A 21 6.653 2.050 -11.781 1.00 0.00 C ATOM 247 NZ LYS A 21 6.422 2.341 -13.224 1.00 0.00 N ATOM 0 H LYS A 21 3.810 3.531 -8.856 1.00 0.00 H new ATOM 0 HA LYS A 21 5.857 3.181 -6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.506 3.424 -8.522 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.467 2.044 -8.818 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.035 3.390 -10.328 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.952 4.836 -9.960 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.029 4.174 -11.932 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.037 3.357 -10.754 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.451 1.319 -11.648 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.760 1.636 -11.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.160 1.464 -13.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.653 3.035 -13.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.291 2.728 -13.644 1.00 0.00 H new ATOM 261 N THR A 22 6.224 5.576 -6.437 1.00 0.00 N ATOM 262 CA THR A 22 6.290 7.046 -6.212 1.00 0.00 C ATOM 263 C THR A 22 7.732 7.479 -5.951 1.00 0.00 C ATOM 264 O THR A 22 8.668 6.765 -6.240 1.00 0.00 O ATOM 265 CB THR A 22 5.436 7.287 -4.971 1.00 0.00 C ATOM 266 OG1 THR A 22 5.442 8.674 -4.660 1.00 0.00 O ATOM 267 CG2 THR A 22 6.019 6.494 -3.797 1.00 0.00 C ATOM 0 H THR A 22 6.707 5.008 -5.741 1.00 0.00 H new ATOM 0 HA THR A 22 5.938 7.612 -7.075 1.00 0.00 H new ATOM 0 HB THR A 22 4.412 6.962 -5.157 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.811 8.806 -3.762 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.412 6.663 -2.907 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.019 5.431 -4.040 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.041 6.823 -3.607 1.00 0.00 H new ATOM 275 N SER A 23 7.903 8.648 -5.395 1.00 0.00 N ATOM 276 CA SER A 23 9.277 9.160 -5.092 1.00 0.00 C ATOM 277 C SER A 23 10.224 8.938 -6.286 1.00 0.00 C ATOM 278 O SER A 23 10.316 9.766 -7.170 1.00 0.00 O ATOM 279 CB SER A 23 9.733 8.364 -3.867 1.00 0.00 C ATOM 280 OG SER A 23 11.087 8.679 -3.577 1.00 0.00 O ATOM 0 H SER A 23 7.144 9.278 -5.134 1.00 0.00 H new ATOM 0 HA SER A 23 9.282 10.233 -4.903 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.102 8.600 -3.010 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.629 7.295 -4.055 1.00 0.00 H new ATOM 0 HG SER A 23 11.380 8.171 -2.792 1.00 0.00 H new ATOM 286 N SER A 24 10.929 7.835 -6.322 1.00 0.00 N ATOM 287 CA SER A 24 11.857 7.583 -7.462 1.00 0.00 C ATOM 288 C SER A 24 12.064 6.080 -7.651 1.00 0.00 C ATOM 289 O SER A 24 12.078 5.576 -8.758 1.00 0.00 O ATOM 290 CB SER A 24 13.169 8.261 -7.066 1.00 0.00 C ATOM 291 OG SER A 24 13.123 9.631 -7.438 1.00 0.00 O ATOM 0 H SER A 24 10.901 7.102 -5.613 1.00 0.00 H new ATOM 0 HA SER A 24 11.468 7.971 -8.404 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.329 8.170 -5.992 1.00 0.00 H new ATOM 0 HB3 SER A 24 14.008 7.768 -7.556 1.00 0.00 H new ATOM 0 HG SER A 24 12.192 9.938 -7.440 1.00 0.00 H new ATOM 297 N GLY A 25 12.220 5.367 -6.578 1.00 0.00 N ATOM 298 CA GLY A 25 12.425 3.893 -6.677 1.00 0.00 C ATOM 299 C GLY A 25 11.786 3.207 -5.468 1.00 0.00 C ATOM 300 O GLY A 25 12.458 2.581 -4.672 1.00 0.00 O ATOM 0 H GLY A 25 12.215 5.740 -5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.983 3.515 -7.599 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.490 3.665 -6.717 1.00 0.00 H new ATOM 304 N GLN A 26 10.494 3.319 -5.325 1.00 0.00 N ATOM 305 CA GLN A 26 9.812 2.673 -4.165 1.00 0.00 C ATOM 306 C GLN A 26 8.339 2.419 -4.493 1.00 0.00 C ATOM 307 O GLN A 26 7.642 3.296 -4.980 1.00 0.00 O ATOM 308 CB GLN A 26 9.943 3.678 -3.021 1.00 0.00 C ATOM 309 CG GLN A 26 9.775 2.953 -1.683 1.00 0.00 C ATOM 310 CD GLN A 26 10.733 3.554 -0.653 1.00 0.00 C ATOM 311 OE1 GLN A 26 10.352 4.410 0.120 1.00 0.00 O ATOM 312 NE2 GLN A 26 11.969 3.138 -0.609 1.00 0.00 N ATOM 0 H GLN A 26 9.880 3.829 -5.960 1.00 0.00 H new ATOM 0 HA GLN A 26 10.250 1.708 -3.911 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.916 4.167 -3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.189 4.459 -3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.746 3.044 -1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.977 1.889 -1.806 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.289 2.419 -1.258 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.616 3.532 0.075 1.00 0.00 H new ATOM 321 N ARG A 27 7.854 1.233 -4.233 1.00 0.00 N ATOM 322 CA ARG A 27 6.425 0.941 -4.536 1.00 0.00 C ATOM 323 C ARG A 27 5.527 1.452 -3.424 1.00 0.00 C ATOM 324 O ARG A 27 5.644 1.053 -2.281 1.00 0.00 O ATOM 325 CB ARG A 27 6.294 -0.579 -4.623 1.00 0.00 C ATOM 326 CG ARG A 27 6.089 -0.970 -6.086 1.00 0.00 C ATOM 327 CD ARG A 27 7.449 -1.082 -6.780 1.00 0.00 C ATOM 328 NE ARG A 27 7.183 -1.880 -8.013 1.00 0.00 N ATOM 329 CZ ARG A 27 8.042 -1.891 -9.006 1.00 0.00 C ATOM 330 NH1 ARG A 27 9.157 -1.204 -8.944 1.00 0.00 N ATOM 331 NH2 ARG A 27 7.783 -2.600 -10.071 1.00 0.00 N ATOM 0 H ARG A 27 8.382 0.460 -3.827 1.00 0.00 H new ATOM 0 HA ARG A 27 6.127 1.429 -5.464 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.188 -1.059 -4.225 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.454 -0.921 -4.019 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.558 -1.920 -6.149 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.472 -0.226 -6.589 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.851 -0.099 -7.024 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.180 -1.575 -6.140 1.00 0.00 H new ATOM 0 HE ARG A 27 6.323 -2.424 -8.085 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.369 -0.649 -8.115 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.813 -1.224 -9.725 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.919 -3.139 -10.127 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.444 -2.615 -10.847 1.00 0.00 H new ATOM 345 N TYR A 28 4.603 2.297 -3.755 1.00 0.00 N ATOM 346 CA TYR A 28 3.666 2.789 -2.720 1.00 0.00 C ATOM 347 C TYR A 28 2.312 2.156 -2.970 1.00 0.00 C ATOM 348 O TYR A 28 2.150 1.346 -3.863 1.00 0.00 O ATOM 349 CB TYR A 28 3.621 4.324 -2.849 1.00 0.00 C ATOM 350 CG TYR A 28 2.830 4.737 -4.073 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.432 4.713 -5.332 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.491 5.136 -3.944 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.702 5.088 -6.463 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.765 5.511 -5.078 1.00 0.00 C ATOM 355 CZ TYR A 28 1.374 5.484 -6.338 1.00 0.00 C ATOM 356 OH TYR A 28 0.672 5.851 -7.462 1.00 0.00 O ATOM 0 H TYR A 28 4.455 2.668 -4.694 1.00 0.00 H new ATOM 0 HA TYR A 28 3.975 2.526 -1.708 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.169 4.756 -1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.635 4.718 -2.916 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.462 4.405 -5.432 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.023 5.153 -2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.170 5.070 -7.436 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.265 5.821 -4.982 1.00 0.00 H new ATOM 0 HH TYR A 28 1.252 5.776 -8.249 1.00 0.00 H new ATOM 366 N PHE A 29 1.353 2.497 -2.186 1.00 0.00 N ATOM 367 CA PHE A 29 0.022 1.899 -2.369 1.00 0.00 C ATOM 368 C PHE A 29 -1.017 2.998 -2.444 1.00 0.00 C ATOM 369 O PHE A 29 -1.555 3.460 -1.455 1.00 0.00 O ATOM 370 CB PHE A 29 -0.121 0.962 -1.173 1.00 0.00 C ATOM 371 CG PHE A 29 0.922 -0.116 -1.371 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.250 0.076 -0.949 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.571 -1.285 -2.043 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.210 -0.914 -1.200 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.530 -2.269 -2.297 1.00 0.00 C ATOM 376 CZ PHE A 29 2.848 -2.085 -1.876 1.00 0.00 C ATOM 0 H PHE A 29 1.431 3.167 -1.421 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.113 1.340 -3.295 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.040 1.495 -0.236 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.123 0.534 -1.128 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.529 0.983 -0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.448 -1.431 -2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.229 -0.773 -0.872 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.251 -3.172 -2.819 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.589 -2.846 -2.072 1.00 0.00 H new ATOM 386 N LEU A 30 -1.266 3.430 -3.649 1.00 0.00 N ATOM 387 CA LEU A 30 -2.237 4.520 -3.885 1.00 0.00 C ATOM 388 C LEU A 30 -3.582 4.141 -3.264 1.00 0.00 C ATOM 389 O LEU A 30 -4.350 3.377 -3.818 1.00 0.00 O ATOM 390 CB LEU A 30 -2.306 4.621 -5.422 1.00 0.00 C ATOM 391 CG LEU A 30 -2.696 6.029 -5.948 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.458 7.159 -4.932 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.896 6.330 -7.210 1.00 0.00 C ATOM 0 H LEU A 30 -0.826 3.062 -4.492 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.959 5.474 -3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.337 4.345 -5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.029 3.894 -5.791 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.768 6.000 -6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.754 8.112 -5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.050 6.973 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.401 7.194 -4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.165 7.318 -7.585 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.831 6.307 -6.980 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.119 5.581 -7.970 1.00 0.00 H new ATOM 405 N ASN A 31 -3.848 4.666 -2.101 1.00 0.00 N ATOM 406 CA ASN A 31 -5.120 4.358 -1.392 1.00 0.00 C ATOM 407 C ASN A 31 -6.283 5.122 -2.035 1.00 0.00 C ATOM 408 O ASN A 31 -6.437 6.311 -1.841 1.00 0.00 O ATOM 409 CB ASN A 31 -4.864 4.838 0.043 1.00 0.00 C ATOM 410 CG ASN A 31 -6.159 4.827 0.853 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.142 5.419 0.463 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.191 4.181 1.983 1.00 0.00 N ATOM 0 H ASN A 31 -3.228 5.305 -1.604 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.392 3.303 -1.433 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.125 4.195 0.521 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.448 5.845 0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.044 4.173 2.542 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.363 3.683 2.310 1.00 0.00 H new ATOM 419 N HIS A 32 -7.106 4.446 -2.788 1.00 0.00 N ATOM 420 CA HIS A 32 -8.261 5.136 -3.429 1.00 0.00 C ATOM 421 C HIS A 32 -9.413 5.250 -2.429 1.00 0.00 C ATOM 422 O HIS A 32 -10.201 6.172 -2.471 1.00 0.00 O ATOM 423 CB HIS A 32 -8.656 4.244 -4.607 1.00 0.00 C ATOM 424 CG HIS A 32 -8.735 5.075 -5.859 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.723 6.029 -6.050 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.959 5.105 -6.990 1.00 0.00 C ATOM 427 CE1 HIS A 32 -9.515 6.588 -7.256 1.00 0.00 C ATOM 428 NE2 HIS A 32 -8.453 6.062 -7.872 1.00 0.00 N ATOM 0 H HIS A 32 -7.029 3.449 -2.987 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.015 6.147 -3.755 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.925 3.445 -4.733 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.617 3.769 -4.411 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.096 4.481 -7.169 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.133 7.368 -7.676 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.084 6.308 -8.790 1.00 0.00 H new ATOM 436 N ILE A 33 -9.505 4.313 -1.530 1.00 0.00 N ATOM 437 CA ILE A 33 -10.599 4.351 -0.514 1.00 0.00 C ATOM 438 C ILE A 33 -10.641 5.718 0.174 1.00 0.00 C ATOM 439 O ILE A 33 -11.696 6.275 0.411 1.00 0.00 O ATOM 440 CB ILE A 33 -10.255 3.245 0.493 1.00 0.00 C ATOM 441 CG1 ILE A 33 -8.834 3.437 1.040 1.00 0.00 C ATOM 442 CG2 ILE A 33 -10.358 1.885 -0.197 1.00 0.00 C ATOM 443 CD1 ILE A 33 -8.504 2.306 2.017 1.00 0.00 C ATOM 0 H ILE A 33 -8.870 3.519 -1.452 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.580 4.196 -0.963 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.958 3.294 1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.116 3.444 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.754 4.401 1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.114 1.096 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.373 1.740 -0.566 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.660 1.847 -1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.495 2.443 2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.215 2.320 2.843 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.567 1.349 1.500 1.00 0.00 H new ATOM 455 N ASP A 34 -9.502 6.261 0.488 1.00 0.00 N ATOM 456 CA ASP A 34 -9.459 7.594 1.157 1.00 0.00 C ATOM 457 C ASP A 34 -8.568 8.563 0.368 1.00 0.00 C ATOM 458 O ASP A 34 -8.160 9.592 0.870 1.00 0.00 O ATOM 459 CB ASP A 34 -8.865 7.325 2.539 1.00 0.00 C ATOM 460 CG ASP A 34 -9.938 7.536 3.608 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.103 8.666 4.039 1.00 0.00 O ATOM 462 OD2 ASP A 34 -10.580 6.565 3.976 1.00 0.00 O ATOM 0 H ASP A 34 -8.591 5.839 0.310 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.446 8.053 1.218 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.482 6.306 2.589 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.021 7.991 2.719 1.00 0.00 H new ATOM 467 N GLN A 35 -8.266 8.246 -0.864 1.00 0.00 N ATOM 468 CA GLN A 35 -7.407 9.150 -1.687 1.00 0.00 C ATOM 469 C GLN A 35 -6.085 9.451 -0.971 1.00 0.00 C ATOM 470 O GLN A 35 -5.893 10.517 -0.422 1.00 0.00 O ATOM 471 CB GLN A 35 -8.226 10.430 -1.856 1.00 0.00 C ATOM 472 CG GLN A 35 -9.195 10.264 -3.029 1.00 0.00 C ATOM 473 CD GLN A 35 -8.792 11.209 -4.161 1.00 0.00 C ATOM 474 OE1 GLN A 35 -7.644 11.250 -4.556 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.695 11.979 -4.705 1.00 0.00 N ATOM 0 H GLN A 35 -8.578 7.398 -1.337 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.145 8.698 -2.644 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.779 10.644 -0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.564 11.277 -2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.184 9.232 -3.381 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.214 10.479 -2.706 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.659 11.946 -4.375 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.436 12.614 -5.460 1.00 0.00 H new ATOM 484 N THR A 36 -5.166 8.521 -0.985 1.00 0.00 N ATOM 485 CA THR A 36 -3.849 8.751 -0.317 1.00 0.00 C ATOM 486 C THR A 36 -2.803 7.790 -0.891 1.00 0.00 C ATOM 487 O THR A 36 -3.069 7.063 -1.825 1.00 0.00 O ATOM 488 CB THR A 36 -4.082 8.454 1.168 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.425 8.767 1.515 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.128 9.297 2.013 1.00 0.00 C ATOM 0 H THR A 36 -5.270 7.610 -1.431 1.00 0.00 H new ATOM 0 HA THR A 36 -3.484 9.766 -0.471 1.00 0.00 H new ATOM 0 HB THR A 36 -3.898 7.396 1.357 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.571 8.575 2.465 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.294 9.086 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.098 9.053 1.752 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.310 10.354 1.822 1.00 0.00 H new ATOM 498 N THR A 37 -1.619 7.774 -0.339 1.00 0.00 N ATOM 499 CA THR A 37 -0.569 6.845 -0.854 1.00 0.00 C ATOM 500 C THR A 37 0.191 6.214 0.314 1.00 0.00 C ATOM 501 O THR A 37 1.069 6.820 0.895 1.00 0.00 O ATOM 502 CB THR A 37 0.377 7.705 -1.697 1.00 0.00 C ATOM 503 OG1 THR A 37 0.945 8.717 -0.879 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.394 8.353 -2.848 1.00 0.00 C ATOM 0 H THR A 37 -1.333 8.362 0.444 1.00 0.00 H new ATOM 0 HA THR A 37 -1.002 6.034 -1.440 1.00 0.00 H new ATOM 0 HB THR A 37 1.167 7.076 -2.106 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.821 9.590 -1.306 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.285 8.963 -3.443 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.830 7.577 -3.477 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.188 8.982 -2.445 1.00 0.00 H new ATOM 512 N THR A 38 -0.134 5.000 0.657 1.00 0.00 N ATOM 513 CA THR A 38 0.575 4.327 1.783 1.00 0.00 C ATOM 514 C THR A 38 1.791 3.576 1.224 1.00 0.00 C ATOM 515 O THR A 38 1.677 2.833 0.280 1.00 0.00 O ATOM 516 CB THR A 38 -0.492 3.380 2.384 1.00 0.00 C ATOM 517 OG1 THR A 38 -1.095 4.015 3.502 1.00 0.00 O ATOM 518 CG2 THR A 38 0.111 2.038 2.837 1.00 0.00 C ATOM 0 H THR A 38 -0.860 4.443 0.207 1.00 0.00 H new ATOM 0 HA THR A 38 0.963 5.004 2.544 1.00 0.00 H new ATOM 0 HB THR A 38 -1.227 3.170 1.607 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.654 3.370 3.982 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.675 1.407 3.252 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.566 1.537 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.870 2.219 3.598 1.00 0.00 H new ATOM 526 N TRP A 39 2.948 3.754 1.799 1.00 0.00 N ATOM 527 CA TRP A 39 4.143 3.028 1.275 1.00 0.00 C ATOM 528 C TRP A 39 4.071 1.555 1.680 1.00 0.00 C ATOM 529 O TRP A 39 4.263 0.668 0.871 1.00 0.00 O ATOM 530 CB TRP A 39 5.361 3.693 1.926 1.00 0.00 C ATOM 531 CG TRP A 39 5.359 5.175 1.693 1.00 0.00 C ATOM 532 CD1 TRP A 39 4.701 6.081 2.456 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.057 5.941 0.664 1.00 0.00 C ATOM 534 NE1 TRP A 39 4.948 7.348 1.960 1.00 0.00 N ATOM 535 CE2 TRP A 39 5.777 7.314 0.861 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.896 5.587 -0.410 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.310 8.296 0.028 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.434 6.575 -1.248 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.142 7.926 -1.030 1.00 0.00 C ATOM 0 H TRP A 39 3.119 4.363 2.599 1.00 0.00 H new ATOM 0 HA TRP A 39 4.198 3.073 0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.360 3.491 2.997 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.275 3.260 1.521 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.084 5.851 3.312 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.563 8.204 2.360 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.127 4.547 -0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.081 9.337 0.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.078 6.291 -2.067 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.560 8.681 -1.679 1.00 0.00 H new ATOM 550 N GLN A 40 3.798 1.285 2.927 1.00 0.00 N ATOM 551 CA GLN A 40 3.715 -0.131 3.385 1.00 0.00 C ATOM 552 C GLN A 40 3.267 -0.188 4.848 1.00 0.00 C ATOM 553 O GLN A 40 3.791 0.508 5.696 1.00 0.00 O ATOM 554 CB GLN A 40 5.134 -0.680 3.237 1.00 0.00 C ATOM 555 CG GLN A 40 5.111 -1.912 2.328 1.00 0.00 C ATOM 556 CD GLN A 40 6.062 -2.972 2.885 1.00 0.00 C ATOM 557 OE1 GLN A 40 5.768 -4.150 2.845 1.00 0.00 O ATOM 558 NE2 GLN A 40 7.200 -2.603 3.406 1.00 0.00 N ATOM 0 H GLN A 40 3.629 1.985 3.650 1.00 0.00 H new ATOM 0 HA GLN A 40 2.993 -0.709 2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.789 0.083 2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.538 -0.943 4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.099 -2.312 2.265 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.408 -1.637 1.316 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.448 -1.614 3.440 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.841 -3.303 3.779 1.00 0.00 H new ATOM 567 N ASP A 41 2.304 -1.016 5.152 1.00 0.00 N ATOM 568 CA ASP A 41 1.822 -1.124 6.561 1.00 0.00 C ATOM 569 C ASP A 41 0.729 -2.196 6.668 1.00 0.00 C ATOM 570 O ASP A 41 0.883 -3.157 7.394 1.00 0.00 O ATOM 571 CB ASP A 41 1.264 0.259 6.912 1.00 0.00 C ATOM 572 CG ASP A 41 2.210 0.958 7.892 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.311 0.498 9.016 1.00 0.00 O ATOM 574 OD2 ASP A 41 2.817 1.941 7.499 1.00 0.00 O ATOM 0 H ASP A 41 1.829 -1.624 4.485 1.00 0.00 H new ATOM 0 HA ASP A 41 2.620 -1.417 7.244 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.152 0.858 6.008 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.273 0.161 7.354 1.00 0.00 H new ATOM 579 N PRO A 42 -0.348 -2.005 5.938 1.00 0.00 N ATOM 580 CA PRO A 42 -1.457 -2.988 5.968 1.00 0.00 C ATOM 581 C PRO A 42 -1.057 -4.264 5.222 1.00 0.00 C ATOM 582 O PRO A 42 -1.065 -4.312 4.008 1.00 0.00 O ATOM 583 CB PRO A 42 -2.595 -2.273 5.246 1.00 0.00 C ATOM 584 CG PRO A 42 -1.922 -1.277 4.357 1.00 0.00 C ATOM 585 CD PRO A 42 -0.633 -0.882 5.033 1.00 0.00 C ATOM 0 HA PRO A 42 -1.728 -3.295 6.978 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.198 -2.974 4.669 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.265 -1.783 5.953 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.726 -1.707 3.375 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.559 -0.406 4.202 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.170 -0.739 4.310 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.740 0.055 5.580 1.00 0.00 H new ATOM 593 N ARG A 43 -0.704 -5.297 5.938 1.00 0.00 N ATOM 594 CA ARG A 43 -0.299 -6.566 5.267 1.00 0.00 C ATOM 595 C ARG A 43 0.809 -6.292 4.248 1.00 0.00 C ATOM 596 O ARG A 43 0.552 -5.942 3.114 1.00 0.00 O ATOM 597 CB ARG A 43 -1.564 -7.065 4.564 1.00 0.00 C ATOM 598 CG ARG A 43 -2.055 -8.343 5.246 1.00 0.00 C ATOM 599 CD ARG A 43 -3.548 -8.218 5.550 1.00 0.00 C ATOM 600 NE ARG A 43 -4.019 -9.621 5.741 1.00 0.00 N ATOM 601 CZ ARG A 43 -4.184 -10.423 4.714 1.00 0.00 C ATOM 602 NH1 ARG A 43 -3.941 -10.014 3.493 1.00 0.00 N ATOM 603 NH2 ARG A 43 -4.597 -11.645 4.913 1.00 0.00 N ATOM 0 H ARG A 43 -0.678 -5.317 6.957 1.00 0.00 H new ATOM 0 HA ARG A 43 0.091 -7.300 5.972 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.339 -6.300 4.600 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.356 -7.258 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.875 -9.204 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.498 -8.513 6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.720 -7.618 6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.079 -7.731 4.732 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.216 -9.962 6.682 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.619 -9.060 3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.074 -10.649 2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.789 -11.971 5.860 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.728 -12.274 4.121 1.00 0.00 H new ATOM 617 N LYS A 44 2.045 -6.448 4.644 1.00 0.00 N ATOM 618 CA LYS A 44 3.171 -6.195 3.698 1.00 0.00 C ATOM 619 C LYS A 44 2.963 -6.982 2.401 1.00 0.00 C ATOM 620 O LYS A 44 3.765 -6.816 1.496 1.00 0.00 O ATOM 621 CB LYS A 44 4.420 -6.690 4.429 1.00 0.00 C ATOM 622 CG LYS A 44 4.658 -5.829 5.671 1.00 0.00 C ATOM 623 CD LYS A 44 5.966 -6.256 6.342 1.00 0.00 C ATOM 624 CE LYS A 44 5.754 -6.354 7.854 1.00 0.00 C ATOM 625 NZ LYS A 44 6.940 -7.103 8.357 1.00 0.00 N ATOM 626 OXT LYS A 44 2.007 -7.736 2.335 1.00 0.00 O ATOM 0 H LYS A 44 2.323 -6.739 5.581 1.00 0.00 H new ATOM 0 HA LYS A 44 3.248 -5.143 3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 44 4.297 -7.734 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.285 -6.641 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.706 -4.776 5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.827 -5.938 6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.293 -7.218 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.753 -5.536 6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.688 -5.366 8.309 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.827 -6.876 8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.870 -7.212 9.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.972 -8.042 7.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.807 -6.578 8.123 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 7.006 13.064 3.684 1.00 0.00 C HETATM 642 O ACE B 45 5.964 12.956 4.299 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.816 14.361 3.742 1.00 0.00 C HETATM 0 H1 ACE B 45 8.807 14.153 4.145 1.00 0.00 H new HETATM 0 H2 ACE B 45 7.912 14.775 2.738 1.00 0.00 H new HETATM 0 H3 ACE B 45 7.306 15.080 4.384 1.00 0.00 H new ATOM 647 N PRO B 46 7.517 12.122 2.940 1.00 0.00 N ATOM 648 CA PRO B 46 7.598 12.325 1.469 1.00 0.00 C ATOM 649 C PRO B 46 6.384 11.700 0.776 1.00 0.00 C ATOM 650 O PRO B 46 6.413 11.410 -0.404 1.00 0.00 O ATOM 651 CB PRO B 46 8.881 11.604 1.067 1.00 0.00 C ATOM 652 CG PRO B 46 9.091 10.575 2.127 1.00 0.00 C ATOM 653 CD PRO B 46 8.498 11.126 3.396 1.00 0.00 C ATOM 0 HA PRO B 46 7.605 13.378 1.186 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.784 11.144 0.084 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.723 12.295 1.015 1.00 0.00 H new ATOM 0 HG2 PRO B 46 8.611 9.635 1.853 1.00 0.00 H new ATOM 0 HG3 PRO B 46 10.153 10.365 2.256 1.00 0.00 H new ATOM 0 HD2 PRO B 46 8.023 10.342 3.986 1.00 0.00 H new ATOM 0 HD3 PRO B 46 9.262 11.581 4.027 1.00 0.00 H new ATOM 661 N LEU B 47 5.317 11.491 1.499 1.00 0.00 N ATOM 662 CA LEU B 47 4.102 10.884 0.882 1.00 0.00 C ATOM 663 C LEU B 47 3.711 11.654 -0.392 1.00 0.00 C ATOM 664 O LEU B 47 3.575 12.861 -0.360 1.00 0.00 O ATOM 665 CB LEU B 47 3.012 11.020 1.946 1.00 0.00 C ATOM 666 CG LEU B 47 1.682 10.518 1.381 1.00 0.00 C ATOM 667 CD1 LEU B 47 1.292 9.215 2.082 1.00 0.00 C ATOM 668 CD2 LEU B 47 0.598 11.571 1.619 1.00 0.00 C ATOM 0 H LEU B 47 5.234 11.714 2.491 1.00 0.00 H new ATOM 0 HA LEU B 47 4.261 9.846 0.589 1.00 0.00 H new ATOM 0 HB2 LEU B 47 3.282 10.447 2.833 1.00 0.00 H new ATOM 0 HB3 LEU B 47 2.918 12.061 2.255 1.00 0.00 H new ATOM 0 HG LEU B 47 1.784 10.338 0.311 1.00 0.00 H new ATOM 0 HD11 LEU B 47 0.344 8.856 1.681 1.00 0.00 H new ATOM 0 HD12 LEU B 47 2.065 8.465 1.913 1.00 0.00 H new ATOM 0 HD13 LEU B 47 1.188 9.395 3.152 1.00 0.00 H new ATOM 0 HD21 LEU B 47 -0.350 11.214 1.217 1.00 0.00 H new ATOM 0 HD22 LEU B 47 0.494 11.750 2.689 1.00 0.00 H new ATOM 0 HD23 LEU B 47 0.877 12.500 1.121 1.00 0.00 H new ATOM 680 N PRO B 48 3.543 10.936 -1.479 1.00 0.00 N ATOM 681 CA PRO B 48 3.166 11.584 -2.761 1.00 0.00 C ATOM 682 C PRO B 48 1.724 12.108 -2.694 1.00 0.00 C ATOM 683 O PRO B 48 0.854 11.442 -2.164 1.00 0.00 O ATOM 684 CB PRO B 48 3.289 10.456 -3.784 1.00 0.00 C ATOM 685 CG PRO B 48 3.112 9.203 -2.990 1.00 0.00 C ATOM 686 CD PRO B 48 3.682 9.479 -1.624 1.00 0.00 C ATOM 0 HA PRO B 48 3.790 12.444 -3.006 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.530 10.542 -4.562 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.259 10.476 -4.281 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.058 8.932 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.627 8.367 -3.464 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.136 8.945 -0.846 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.724 9.167 -1.554 1.00 0.00 H new ATOM 694 N PRO B 49 1.510 13.285 -3.232 1.00 0.00 N ATOM 695 CA PRO B 49 0.152 13.882 -3.221 1.00 0.00 C ATOM 696 C PRO B 49 -0.756 13.163 -4.222 1.00 0.00 C ATOM 697 O PRO B 49 -0.332 12.778 -5.294 1.00 0.00 O ATOM 698 CB PRO B 49 0.390 15.328 -3.647 1.00 0.00 C ATOM 699 CG PRO B 49 1.661 15.295 -4.435 1.00 0.00 C ATOM 700 CD PRO B 49 2.491 14.161 -3.892 1.00 0.00 C ATOM 0 HA PRO B 49 -0.341 13.804 -2.252 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.438 15.704 -4.249 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.479 15.985 -2.782 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.453 15.147 -5.495 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.195 16.241 -4.344 1.00 0.00 H new ATOM 0 HD2 PRO B 49 3.021 13.638 -4.688 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.243 14.518 -3.189 1.00 0.00 H new ATOM 708 N TYR B 50 -2.002 12.979 -3.882 1.00 0.00 N ATOM 709 CA TYR B 50 -2.935 12.285 -4.815 1.00 0.00 C ATOM 710 C TYR B 50 -3.553 13.292 -5.789 1.00 0.00 C ATOM 711 O TYR B 50 -3.244 13.213 -6.966 1.00 0.00 O ATOM 712 CB TYR B 50 -4.012 11.675 -3.917 1.00 0.00 C ATOM 713 CG TYR B 50 -4.619 10.474 -4.602 1.00 0.00 C ATOM 714 CD1 TYR B 50 -5.169 10.603 -5.884 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.631 9.232 -3.957 1.00 0.00 C ATOM 716 CE1 TYR B 50 -5.733 9.489 -6.517 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.196 8.119 -4.591 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.746 8.247 -5.872 1.00 0.00 C ATOM 719 OH TYR B 50 -6.301 7.149 -6.497 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.324 14.124 -5.340 1.00 0.00 O ATOM 0 H TYR B 50 -2.415 13.279 -2.999 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.432 11.529 -5.417 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -3.579 11.381 -2.961 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.784 12.414 -3.704 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -5.158 11.561 -6.383 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -4.204 9.132 -2.970 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -6.159 9.588 -7.505 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -5.208 7.161 -4.092 1.00 0.00 H new ATOM 0 HH TYR B 50 -7.090 7.427 -7.007 1.00 0.00 H new TER 730 TYR B 50