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= -1.55 K(o=-3.1,f=-1.7) USER MOD Set 1.2: B 50 TYR OH : rot 8:sc= -1.54 USER MOD Single : A 19 MET CE :methyl -147:sc= -6.04! (180deg=-6.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -130:sc= -0.45 USER MOD Single : A 23 SER OG : rot 15:sc= -1.14 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 15:sc= -6.15! USER MOD Single : A 31 ASN : amide:sc= -2.19! C(o=-2.2!,f=-21!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 37 THR OG1 : rot -101:sc= -1.18 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 4.572 -19.518 10.391 1.00 0.00 N ATOM 2 CA PHE A 5 3.392 -18.802 9.825 1.00 0.00 C ATOM 3 C PHE A 5 2.468 -18.329 10.952 1.00 0.00 C ATOM 4 O PHE A 5 2.059 -19.100 11.796 1.00 0.00 O ATOM 5 CB PHE A 5 2.683 -19.835 8.950 1.00 0.00 C ATOM 6 CG PHE A 5 3.616 -20.291 7.853 1.00 0.00 C ATOM 7 CD1 PHE A 5 4.468 -21.381 8.067 1.00 0.00 C ATOM 8 CD2 PHE A 5 3.630 -19.623 6.624 1.00 0.00 C ATOM 9 CE1 PHE A 5 5.333 -21.804 7.051 1.00 0.00 C ATOM 10 CE2 PHE A 5 4.495 -20.046 5.606 1.00 0.00 C ATOM 11 CZ PHE A 5 5.347 -21.136 5.821 1.00 0.00 C ATOM 0 HA PHE A 5 3.680 -17.917 9.258 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.371 -20.687 9.554 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.780 -19.403 8.518 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.458 -21.896 9.016 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.974 -18.781 6.460 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.989 -22.646 7.216 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.504 -19.532 4.656 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.015 -21.462 5.038 1.00 0.00 H new ATOM 21 N GLU A 6 2.139 -17.067 10.972 1.00 0.00 N ATOM 22 CA GLU A 6 1.243 -16.547 12.043 1.00 0.00 C ATOM 23 C GLU A 6 -0.195 -16.444 11.527 1.00 0.00 C ATOM 24 O GLU A 6 -1.113 -16.987 12.108 1.00 0.00 O ATOM 25 CB GLU A 6 1.791 -15.161 12.380 1.00 0.00 C ATOM 26 CG GLU A 6 1.075 -14.614 13.615 1.00 0.00 C ATOM 27 CD GLU A 6 1.941 -14.851 14.855 1.00 0.00 C ATOM 28 OE1 GLU A 6 2.724 -15.785 14.835 1.00 0.00 O ATOM 29 OE2 GLU A 6 1.805 -14.092 15.801 1.00 0.00 O ATOM 0 H GLU A 6 2.452 -16.373 10.293 1.00 0.00 H new ATOM 0 HA GLU A 6 1.221 -17.200 12.915 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.864 -15.218 12.564 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.648 -14.487 11.536 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.880 -13.549 13.493 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.108 -15.103 13.735 1.00 0.00 H new ATOM 36 N ILE A 7 -0.397 -15.751 10.440 1.00 0.00 N ATOM 37 CA ILE A 7 -1.777 -15.615 9.889 1.00 0.00 C ATOM 38 C ILE A 7 -1.789 -15.979 8.398 1.00 0.00 C ATOM 39 O ILE A 7 -0.759 -15.978 7.756 1.00 0.00 O ATOM 40 CB ILE A 7 -2.138 -14.143 10.083 1.00 0.00 C ATOM 41 CG1 ILE A 7 -1.099 -13.267 9.376 1.00 0.00 C ATOM 42 CG2 ILE A 7 -2.148 -13.812 11.577 1.00 0.00 C ATOM 43 CD1 ILE A 7 -1.478 -11.794 9.542 1.00 0.00 C ATOM 0 H ILE A 7 0.332 -15.273 9.910 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.487 -16.277 10.385 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.125 -13.953 9.661 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.109 -13.448 9.794 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.050 -13.524 8.318 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.406 -12.762 11.715 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.885 -14.436 12.083 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.161 -14.002 11.998 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.739 -11.169 9.039 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.460 -11.619 9.103 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.505 -11.542 10.602 1.00 0.00 H new ATOM 55 N PRO A 8 -2.961 -16.283 7.892 1.00 0.00 N ATOM 56 CA PRO A 8 -3.094 -16.652 6.461 1.00 0.00 C ATOM 57 C PRO A 8 -2.917 -15.417 5.573 1.00 0.00 C ATOM 58 O PRO A 8 -2.366 -15.494 4.493 1.00 0.00 O ATOM 59 CB PRO A 8 -4.515 -17.197 6.360 1.00 0.00 C ATOM 60 CG PRO A 8 -5.257 -16.556 7.490 1.00 0.00 C ATOM 61 CD PRO A 8 -4.258 -16.313 8.591 1.00 0.00 C ATOM 0 HA PRO A 8 -2.344 -17.372 6.133 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.966 -16.947 5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.528 -18.284 6.445 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.713 -15.619 7.170 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.064 -17.201 7.837 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.455 -15.374 9.109 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.290 -17.103 9.341 1.00 0.00 H new ATOM 69 N ASP A 9 -3.374 -14.278 6.027 1.00 0.00 N ATOM 70 CA ASP A 9 -3.233 -13.028 5.223 1.00 0.00 C ATOM 71 C ASP A 9 -3.630 -13.266 3.761 1.00 0.00 C ATOM 72 O ASP A 9 -2.791 -13.345 2.884 1.00 0.00 O ATOM 73 CB ASP A 9 -1.755 -12.675 5.333 1.00 0.00 C ATOM 74 CG ASP A 9 -1.500 -11.315 4.680 1.00 0.00 C ATOM 75 OD1 ASP A 9 -2.429 -10.525 4.623 1.00 0.00 O ATOM 76 OD2 ASP A 9 -0.381 -11.086 4.249 1.00 0.00 O ATOM 0 H ASP A 9 -3.842 -14.160 6.926 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.881 -12.229 5.583 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.454 -12.648 6.380 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.151 -13.441 4.847 1.00 0.00 H new ATOM 81 N ASP A 10 -4.902 -13.381 3.492 1.00 0.00 N ATOM 82 CA ASP A 10 -5.350 -13.612 2.089 1.00 0.00 C ATOM 83 C ASP A 10 -4.781 -12.532 1.165 1.00 0.00 C ATOM 84 O ASP A 10 -4.096 -12.820 0.206 1.00 0.00 O ATOM 85 CB ASP A 10 -6.875 -13.525 2.142 1.00 0.00 C ATOM 86 CG ASP A 10 -7.480 -14.669 1.326 1.00 0.00 C ATOM 87 OD1 ASP A 10 -7.330 -14.651 0.116 1.00 0.00 O ATOM 88 OD2 ASP A 10 -8.082 -15.544 1.927 1.00 0.00 O ATOM 0 H ASP A 10 -5.650 -13.325 4.183 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.009 -14.571 1.700 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.217 -13.581 3.175 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.209 -12.566 1.747 1.00 0.00 H new ATOM 93 N VAL A 11 -5.060 -11.289 1.450 1.00 0.00 N ATOM 94 CA VAL A 11 -4.535 -10.191 0.588 1.00 0.00 C ATOM 95 C VAL A 11 -3.929 -9.080 1.455 1.00 0.00 C ATOM 96 O VAL A 11 -4.422 -8.801 2.530 1.00 0.00 O ATOM 97 CB VAL A 11 -5.753 -9.671 -0.177 1.00 0.00 C ATOM 98 CG1 VAL A 11 -6.836 -9.248 0.817 1.00 0.00 C ATOM 99 CG2 VAL A 11 -5.346 -8.468 -1.030 1.00 0.00 C ATOM 0 H VAL A 11 -5.628 -10.986 2.241 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.748 -10.534 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.139 -10.459 -0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.705 -8.877 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.127 -10.105 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.449 -8.460 1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.214 -8.098 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.959 -7.679 -0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.574 -8.769 -1.739 1.00 0.00 H new ATOM 109 N PRO A 12 -2.875 -8.476 0.961 1.00 0.00 N ATOM 110 CA PRO A 12 -2.207 -7.385 1.713 1.00 0.00 C ATOM 111 C PRO A 12 -3.071 -6.120 1.697 1.00 0.00 C ATOM 112 O PRO A 12 -3.322 -5.516 2.721 1.00 0.00 O ATOM 113 CB PRO A 12 -0.905 -7.164 0.948 1.00 0.00 C ATOM 114 CG PRO A 12 -1.184 -7.646 -0.439 1.00 0.00 C ATOM 115 CD PRO A 12 -2.211 -8.743 -0.325 1.00 0.00 C ATOM 0 HA PRO A 12 -2.041 -7.628 2.763 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.620 -6.112 0.950 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.083 -7.718 1.400 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.556 -6.833 -1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.273 -8.017 -0.909 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.919 -8.715 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.746 -9.729 -0.337 1.00 0.00 H new ATOM 123 N LEU A 13 -3.527 -5.716 0.544 1.00 0.00 N ATOM 124 CA LEU A 13 -4.374 -4.492 0.465 1.00 0.00 C ATOM 125 C LEU A 13 -5.805 -4.866 0.051 1.00 0.00 C ATOM 126 O LEU A 13 -5.996 -5.706 -0.806 1.00 0.00 O ATOM 127 CB LEU A 13 -3.712 -3.622 -0.607 1.00 0.00 C ATOM 128 CG LEU A 13 -2.247 -3.377 -0.233 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.334 -4.148 -1.188 1.00 0.00 C ATOM 130 CD2 LEU A 13 -1.938 -1.881 -0.330 1.00 0.00 C ATOM 0 H LEU A 13 -3.350 -6.180 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.446 -3.974 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.773 -4.113 -1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.239 -2.672 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.074 -3.720 0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.293 -3.971 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.551 -5.214 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.507 -3.809 -2.210 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.895 -1.707 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.114 -1.538 -1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.584 -1.331 0.354 1.00 0.00 H new ATOM 142 N PRO A 14 -6.772 -4.235 0.676 1.00 0.00 N ATOM 143 CA PRO A 14 -8.194 -4.526 0.356 1.00 0.00 C ATOM 144 C PRO A 14 -8.570 -3.934 -1.006 1.00 0.00 C ATOM 145 O PRO A 14 -7.719 -3.611 -1.810 1.00 0.00 O ATOM 146 CB PRO A 14 -8.963 -3.841 1.482 1.00 0.00 C ATOM 147 CG PRO A 14 -8.060 -2.753 1.967 1.00 0.00 C ATOM 148 CD PRO A 14 -6.644 -3.210 1.723 1.00 0.00 C ATOM 0 HA PRO A 14 -8.408 -5.593 0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.910 -3.437 1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.199 -4.543 2.282 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.261 -1.821 1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.225 -2.559 3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.010 -2.385 1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.196 -3.619 2.628 1.00 0.00 H new ATOM 156 N ALA A 15 -9.841 -3.796 -1.274 1.00 0.00 N ATOM 157 CA ALA A 15 -10.272 -3.230 -2.586 1.00 0.00 C ATOM 158 C ALA A 15 -10.027 -1.718 -2.624 1.00 0.00 C ATOM 159 O ALA A 15 -9.685 -1.109 -1.630 1.00 0.00 O ATOM 160 CB ALA A 15 -11.768 -3.532 -2.674 1.00 0.00 C ATOM 0 H ALA A 15 -10.600 -4.051 -0.641 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.717 -3.659 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.162 -3.146 -3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.925 -4.610 -2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.285 -3.056 -1.841 1.00 0.00 H new ATOM 166 N GLY A 16 -10.200 -1.110 -3.766 1.00 0.00 N ATOM 167 CA GLY A 16 -9.977 0.361 -3.873 1.00 0.00 C ATOM 168 C GLY A 16 -8.502 0.688 -3.610 1.00 0.00 C ATOM 169 O GLY A 16 -8.141 1.828 -3.395 1.00 0.00 O ATOM 0 H GLY A 16 -10.486 -1.569 -4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.264 0.709 -4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.608 0.886 -3.156 1.00 0.00 H new ATOM 173 N TRP A 17 -7.646 -0.300 -3.617 1.00 0.00 N ATOM 174 CA TRP A 17 -6.201 -0.035 -3.360 1.00 0.00 C ATOM 175 C TRP A 17 -5.375 -0.286 -4.624 1.00 0.00 C ATOM 176 O TRP A 17 -5.694 -1.143 -5.423 1.00 0.00 O ATOM 177 CB TRP A 17 -5.819 -1.031 -2.271 1.00 0.00 C ATOM 178 CG TRP A 17 -5.936 -0.370 -0.943 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.012 -0.440 -0.129 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.961 0.463 -0.266 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.755 0.299 1.013 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.499 0.876 0.974 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.673 0.896 -0.608 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.775 1.692 1.847 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.945 1.714 0.261 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.492 2.112 1.486 1.00 0.00 C ATOM 0 H TRP A 17 -7.885 -1.277 -3.789 1.00 0.00 H new ATOM 0 HA TRP A 17 -6.016 0.998 -3.065 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.470 -1.904 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.800 -1.385 -2.426 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.923 -0.983 -0.335 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.411 0.405 1.787 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.239 0.595 -1.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.203 1.995 2.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.953 2.041 -0.015 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.923 2.743 2.152 1.00 0.00 H new ATOM 197 N GLU A 18 -4.313 0.453 -4.816 1.00 0.00 N ATOM 198 CA GLU A 18 -3.481 0.239 -6.037 1.00 0.00 C ATOM 199 C GLU A 18 -1.990 0.328 -5.721 1.00 0.00 C ATOM 200 O GLU A 18 -1.428 1.409 -5.698 1.00 0.00 O ATOM 201 CB GLU A 18 -3.849 1.380 -6.986 1.00 0.00 C ATOM 202 CG GLU A 18 -3.939 0.849 -8.418 1.00 0.00 C ATOM 203 CD GLU A 18 -2.600 0.224 -8.818 1.00 0.00 C ATOM 204 OE1 GLU A 18 -1.670 0.972 -9.066 1.00 0.00 O ATOM 205 OE2 GLU A 18 -2.530 -0.993 -8.870 1.00 0.00 O ATOM 0 H GLU A 18 -3.988 1.188 -4.187 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.667 -0.749 -6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.802 1.819 -6.690 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.101 2.171 -6.927 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.735 0.108 -8.493 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.193 1.659 -9.102 1.00 0.00 H new ATOM 212 N MET A 19 -1.319 -0.783 -5.520 1.00 0.00 N ATOM 213 CA MET A 19 0.141 -0.688 -5.272 1.00 0.00 C ATOM 214 C MET A 19 0.775 -0.077 -6.510 1.00 0.00 C ATOM 215 O MET A 19 0.712 -0.625 -7.593 1.00 0.00 O ATOM 216 CB MET A 19 0.663 -2.100 -5.057 1.00 0.00 C ATOM 217 CG MET A 19 0.266 -3.001 -6.230 1.00 0.00 C ATOM 218 SD MET A 19 -0.104 -4.665 -5.619 1.00 0.00 S ATOM 219 CE MET A 19 -1.466 -4.214 -4.517 1.00 0.00 C ATOM 0 H MET A 19 -1.713 -1.724 -5.518 1.00 0.00 H new ATOM 0 HA MET A 19 0.372 -0.076 -4.400 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.748 -2.082 -4.955 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.263 -2.505 -4.128 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.604 -2.588 -6.741 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.074 -3.042 -6.960 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.469 -4.877 -3.652 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.339 -3.184 -4.184 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.412 -4.309 -5.050 1.00 0.00 H new ATOM 229 N ALA A 20 1.356 1.061 -6.363 1.00 0.00 N ATOM 230 CA ALA A 20 1.971 1.736 -7.530 1.00 0.00 C ATOM 231 C ALA A 20 3.373 2.208 -7.161 1.00 0.00 C ATOM 232 O ALA A 20 3.909 1.817 -6.142 1.00 0.00 O ATOM 233 CB ALA A 20 1.032 2.909 -7.826 1.00 0.00 C ATOM 0 H ALA A 20 1.436 1.564 -5.479 1.00 0.00 H new ATOM 0 HA ALA A 20 2.084 1.090 -8.401 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.409 3.470 -8.681 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.036 2.529 -8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.982 3.563 -6.956 1.00 0.00 H new ATOM 239 N LYS A 21 3.989 3.023 -7.972 1.00 0.00 N ATOM 240 CA LYS A 21 5.365 3.472 -7.628 1.00 0.00 C ATOM 241 C LYS A 21 5.452 4.990 -7.529 1.00 0.00 C ATOM 242 O LYS A 21 4.903 5.718 -8.332 1.00 0.00 O ATOM 243 CB LYS A 21 6.255 2.947 -8.753 1.00 0.00 C ATOM 244 CG LYS A 21 7.626 2.571 -8.186 1.00 0.00 C ATOM 245 CD LYS A 21 8.403 1.759 -9.224 1.00 0.00 C ATOM 246 CE LYS A 21 9.894 2.083 -9.115 1.00 0.00 C ATOM 247 NZ LYS A 21 10.486 1.590 -10.390 1.00 0.00 N ATOM 0 H LYS A 21 3.607 3.392 -8.843 1.00 0.00 H new ATOM 0 HA LYS A 21 5.673 3.093 -6.653 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.793 2.078 -9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.366 3.706 -9.528 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.182 3.471 -7.923 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.506 1.991 -7.271 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.239 0.693 -9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.042 1.990 -10.226 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.058 3.153 -8.991 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.344 1.590 -8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.509 1.776 -10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.320 0.567 -10.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.043 2.082 -11.192 1.00 0.00 H new ATOM 261 N THR A 22 6.145 5.465 -6.533 1.00 0.00 N ATOM 262 CA THR A 22 6.282 6.933 -6.347 1.00 0.00 C ATOM 263 C THR A 22 7.752 7.302 -6.161 1.00 0.00 C ATOM 264 O THR A 22 8.638 6.535 -6.480 1.00 0.00 O ATOM 265 CB THR A 22 5.503 7.239 -5.071 1.00 0.00 C ATOM 266 OG1 THR A 22 5.601 8.633 -4.789 1.00 0.00 O ATOM 267 CG2 THR A 22 6.100 6.423 -3.914 1.00 0.00 C ATOM 0 H THR A 22 6.625 4.895 -5.836 1.00 0.00 H new ATOM 0 HA THR A 22 5.911 7.495 -7.204 1.00 0.00 H new ATOM 0 HB THR A 22 4.454 6.972 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.869 8.760 -3.855 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.550 6.635 -2.997 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.027 5.360 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.147 6.694 -3.780 1.00 0.00 H new ATOM 275 N SER A 23 8.006 8.471 -5.633 1.00 0.00 N ATOM 276 CA SER A 23 9.417 8.921 -5.398 1.00 0.00 C ATOM 277 C SER A 23 10.313 8.578 -6.602 1.00 0.00 C ATOM 278 O SER A 23 9.874 8.604 -7.734 1.00 0.00 O ATOM 279 CB SER A 23 9.858 8.164 -4.139 1.00 0.00 C ATOM 280 OG SER A 23 9.820 6.764 -4.378 1.00 0.00 O ATOM 0 H SER A 23 7.291 9.142 -5.351 1.00 0.00 H new ATOM 0 HA SER A 23 9.493 10.001 -5.273 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.867 8.466 -3.857 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.204 8.417 -3.304 1.00 0.00 H new ATOM 0 HG SER A 23 9.749 6.598 -5.341 1.00 0.00 H new ATOM 286 N SER A 24 11.558 8.254 -6.371 1.00 0.00 N ATOM 287 CA SER A 24 12.460 7.910 -7.508 1.00 0.00 C ATOM 288 C SER A 24 12.595 6.392 -7.638 1.00 0.00 C ATOM 289 O SER A 24 12.939 5.875 -8.683 1.00 0.00 O ATOM 290 CB SER A 24 13.806 8.543 -7.152 1.00 0.00 C ATOM 291 OG SER A 24 14.776 8.166 -8.119 1.00 0.00 O ATOM 0 H SER A 24 11.988 8.213 -5.447 1.00 0.00 H new ATOM 0 HA SER A 24 12.079 8.275 -8.462 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.712 9.628 -7.119 1.00 0.00 H new ATOM 0 HB3 SER A 24 14.121 8.220 -6.160 1.00 0.00 H new ATOM 0 HG SER A 24 15.639 8.572 -7.893 1.00 0.00 H new ATOM 297 N GLY A 25 12.326 5.673 -6.585 1.00 0.00 N ATOM 298 CA GLY A 25 12.436 4.189 -6.644 1.00 0.00 C ATOM 299 C GLY A 25 11.811 3.577 -5.387 1.00 0.00 C ATOM 300 O GLY A 25 12.484 3.327 -4.406 1.00 0.00 O ATOM 0 H GLY A 25 12.034 6.050 -5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.932 3.812 -7.534 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.483 3.895 -6.722 1.00 0.00 H new ATOM 304 N GLN A 26 10.528 3.332 -5.408 1.00 0.00 N ATOM 305 CA GLN A 26 9.859 2.736 -4.214 1.00 0.00 C ATOM 306 C GLN A 26 8.383 2.460 -4.519 1.00 0.00 C ATOM 307 O GLN A 26 7.682 3.304 -5.048 1.00 0.00 O ATOM 308 CB GLN A 26 9.988 3.792 -3.116 1.00 0.00 C ATOM 309 CG GLN A 26 11.054 3.353 -2.109 1.00 0.00 C ATOM 310 CD GLN A 26 10.374 2.853 -0.832 1.00 0.00 C ATOM 311 OE1 GLN A 26 10.093 3.624 0.062 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.096 1.583 -0.711 1.00 0.00 N ATOM 0 H GLN A 26 9.914 3.519 -6.201 1.00 0.00 H new ATOM 0 HA GLN A 26 10.308 1.787 -3.921 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.258 4.754 -3.552 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.031 3.928 -2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.672 2.564 -2.538 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.717 4.187 -1.878 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.332 0.935 -1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.642 1.239 0.135 1.00 0.00 H new ATOM 321 N ARG A 27 7.904 1.287 -4.192 1.00 0.00 N ATOM 322 CA ARG A 27 6.472 0.978 -4.470 1.00 0.00 C ATOM 323 C ARG A 27 5.585 1.506 -3.359 1.00 0.00 C ATOM 324 O ARG A 27 5.732 1.148 -2.206 1.00 0.00 O ATOM 325 CB ARG A 27 6.354 -0.545 -4.524 1.00 0.00 C ATOM 326 CG ARG A 27 6.153 -0.970 -5.977 1.00 0.00 C ATOM 327 CD ARG A 27 7.512 -1.100 -6.666 1.00 0.00 C ATOM 328 NE ARG A 27 7.977 -2.480 -6.339 1.00 0.00 N ATOM 329 CZ ARG A 27 9.201 -2.863 -6.623 1.00 0.00 C ATOM 330 NH1 ARG A 27 10.049 -2.048 -7.200 1.00 0.00 N ATOM 331 NH2 ARG A 27 9.579 -4.076 -6.324 1.00 0.00 N ATOM 0 H ARG A 27 8.437 0.538 -3.749 1.00 0.00 H new ATOM 0 HA ARG A 27 6.157 1.444 -5.404 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.252 -1.008 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.516 -0.881 -3.913 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.621 -1.920 -6.018 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.538 -0.237 -6.499 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.424 -0.957 -7.743 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.213 -0.350 -6.301 1.00 0.00 H new ATOM 0 HE ARG A 27 7.336 -3.134 -5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.763 -1.098 -7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.995 -2.364 -7.413 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.926 -4.717 -5.874 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.527 -4.383 -6.541 1.00 0.00 H new ATOM 345 N TYR A 28 4.632 2.317 -3.700 1.00 0.00 N ATOM 346 CA TYR A 28 3.703 2.821 -2.663 1.00 0.00 C ATOM 347 C TYR A 28 2.343 2.200 -2.909 1.00 0.00 C ATOM 348 O TYR A 28 2.160 1.425 -3.828 1.00 0.00 O ATOM 349 CB TYR A 28 3.668 4.356 -2.793 1.00 0.00 C ATOM 350 CG TYR A 28 2.832 4.783 -3.984 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.389 4.773 -5.265 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.498 5.183 -3.806 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.623 5.162 -6.364 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.737 5.573 -4.910 1.00 0.00 C ATOM 355 CZ TYR A 28 1.303 5.561 -6.190 1.00 0.00 C ATOM 356 OH TYR A 28 0.567 5.947 -7.285 1.00 0.00 O ATOM 0 H TYR A 28 4.456 2.652 -4.647 1.00 0.00 H new ATOM 0 HA TYR A 28 4.016 2.559 -1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.258 4.792 -1.882 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.683 4.738 -2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.414 4.464 -5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.062 5.189 -2.818 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.057 5.153 -7.353 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.289 5.884 -4.776 1.00 0.00 H new ATOM 0 HH TYR A 28 1.024 5.661 -8.104 1.00 0.00 H new ATOM 366 N PHE A 29 1.400 2.519 -2.097 1.00 0.00 N ATOM 367 CA PHE A 29 0.064 1.934 -2.279 1.00 0.00 C ATOM 368 C PHE A 29 -0.960 3.050 -2.345 1.00 0.00 C ATOM 369 O PHE A 29 -1.354 3.640 -1.355 1.00 0.00 O ATOM 370 CB PHE A 29 -0.084 0.988 -1.092 1.00 0.00 C ATOM 371 CG PHE A 29 0.967 -0.085 -1.283 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.296 0.134 -0.882 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.624 -1.277 -1.925 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.269 -0.843 -1.128 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.595 -2.256 -2.160 1.00 0.00 C ATOM 376 CZ PHE A 29 2.917 -2.039 -1.766 1.00 0.00 C ATOM 0 H PHE A 29 1.495 3.162 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.083 1.379 -3.206 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.064 1.517 -0.150 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.084 0.554 -1.060 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.567 1.054 -0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.395 -1.444 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.292 -0.674 -0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.322 -3.181 -2.647 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.667 -2.793 -1.953 1.00 0.00 H new ATOM 386 N LEU A 30 -1.346 3.358 -3.551 1.00 0.00 N ATOM 387 CA LEU A 30 -2.312 4.456 -3.798 1.00 0.00 C ATOM 388 C LEU A 30 -3.699 4.051 -3.295 1.00 0.00 C ATOM 389 O LEU A 30 -4.338 3.168 -3.838 1.00 0.00 O ATOM 390 CB LEU A 30 -2.281 4.614 -5.333 1.00 0.00 C ATOM 391 CG LEU A 30 -2.762 5.997 -5.830 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.540 7.122 -4.811 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.013 6.348 -7.110 1.00 0.00 C ATOM 0 H LEU A 30 -1.023 2.882 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.070 5.386 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.263 4.446 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.905 3.841 -5.781 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.837 5.918 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.900 8.064 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.086 6.896 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.476 7.207 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.344 7.322 -7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.942 6.381 -6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.216 5.593 -7.869 1.00 0.00 H new ATOM 405 N ASN A 31 -4.158 4.684 -2.252 1.00 0.00 N ATOM 406 CA ASN A 31 -5.496 4.341 -1.694 1.00 0.00 C ATOM 407 C ASN A 31 -6.583 5.160 -2.391 1.00 0.00 C ATOM 408 O ASN A 31 -6.707 6.353 -2.178 1.00 0.00 O ATOM 409 CB ASN A 31 -5.413 4.713 -0.213 1.00 0.00 C ATOM 410 CG ASN A 31 -6.728 4.364 0.479 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.787 4.477 -0.104 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.697 3.942 1.710 1.00 0.00 N ATOM 0 H ASN A 31 -3.662 5.427 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.748 3.290 -1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.589 4.179 0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.206 5.778 -0.107 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.565 3.704 2.190 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.804 3.849 2.195 1.00 0.00 H new ATOM 419 N HIS A 32 -7.371 4.523 -3.217 1.00 0.00 N ATOM 420 CA HIS A 32 -8.460 5.250 -3.932 1.00 0.00 C ATOM 421 C HIS A 32 -9.681 5.424 -3.018 1.00 0.00 C ATOM 422 O HIS A 32 -10.643 6.072 -3.378 1.00 0.00 O ATOM 423 CB HIS A 32 -8.809 4.361 -5.126 1.00 0.00 C ATOM 424 CG HIS A 32 -8.639 5.141 -6.400 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.468 6.200 -6.736 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.740 5.029 -7.433 1.00 0.00 C ATOM 427 CE1 HIS A 32 -9.056 6.678 -7.924 1.00 0.00 C ATOM 428 NE2 HIS A 32 -8.005 5.999 -8.393 1.00 0.00 N ATOM 0 H HIS A 32 -7.307 3.527 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.153 6.250 -4.239 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.166 3.481 -5.138 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.836 4.005 -5.040 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.947 4.298 -7.491 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.518 7.509 -8.436 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.505 6.158 -9.267 1.00 0.00 H new ATOM 436 N ILE A 33 -9.647 4.863 -1.836 1.00 0.00 N ATOM 437 CA ILE A 33 -10.812 5.021 -0.906 1.00 0.00 C ATOM 438 C ILE A 33 -10.564 6.247 -0.039 1.00 0.00 C ATOM 439 O ILE A 33 -11.297 7.215 -0.076 1.00 0.00 O ATOM 440 CB ILE A 33 -10.891 3.762 -0.006 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.192 2.547 -0.655 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.369 3.437 0.237 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.498 1.265 0.129 1.00 0.00 C ATOM 0 H ILE A 33 -8.872 4.307 -1.475 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.743 5.139 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.377 3.969 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.526 2.437 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.115 2.713 -0.684 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.448 2.553 0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.851 4.281 0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.861 3.246 -0.717 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.997 0.421 -0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.141 1.371 1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.574 1.091 0.136 1.00 0.00 H new ATOM 455 N ASP A 34 -9.516 6.212 0.730 1.00 0.00 N ATOM 456 CA ASP A 34 -9.185 7.377 1.596 1.00 0.00 C ATOM 457 C ASP A 34 -8.398 8.426 0.795 1.00 0.00 C ATOM 458 O ASP A 34 -7.934 9.409 1.337 1.00 0.00 O ATOM 459 CB ASP A 34 -8.323 6.804 2.720 1.00 0.00 C ATOM 460 CG ASP A 34 -8.123 7.866 3.802 1.00 0.00 C ATOM 461 OD1 ASP A 34 -8.992 8.711 3.942 1.00 0.00 O ATOM 462 OD2 ASP A 34 -7.106 7.816 4.474 1.00 0.00 O ATOM 0 H ASP A 34 -8.871 5.425 0.798 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.077 7.873 1.980 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.801 5.922 3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.358 6.485 2.326 1.00 0.00 H new ATOM 467 N GLN A 35 -8.245 8.226 -0.492 1.00 0.00 N ATOM 468 CA GLN A 35 -7.489 9.213 -1.316 1.00 0.00 C ATOM 469 C GLN A 35 -6.123 9.495 -0.690 1.00 0.00 C ATOM 470 O GLN A 35 -5.860 10.583 -0.217 1.00 0.00 O ATOM 471 CB GLN A 35 -8.353 10.476 -1.311 1.00 0.00 C ATOM 472 CG GLN A 35 -9.738 10.149 -1.872 1.00 0.00 C ATOM 473 CD GLN A 35 -10.731 11.230 -1.438 1.00 0.00 C ATOM 474 OE1 GLN A 35 -11.248 11.190 -0.340 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.022 12.200 -2.261 1.00 0.00 N ATOM 0 H GLN A 35 -8.611 7.423 -1.004 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.303 8.849 -2.326 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.442 10.864 -0.296 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.881 11.255 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.698 10.092 -2.960 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.066 9.173 -1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.588 12.234 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.684 12.924 -1.982 1.00 0.00 H new ATOM 484 N THR A 36 -5.246 8.526 -0.681 1.00 0.00 N ATOM 485 CA THR A 36 -3.897 8.758 -0.078 1.00 0.00 C ATOM 486 C THR A 36 -2.879 7.757 -0.631 1.00 0.00 C ATOM 487 O THR A 36 -3.186 6.950 -1.484 1.00 0.00 O ATOM 488 CB THR A 36 -4.078 8.547 1.429 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.418 8.845 1.802 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.121 9.464 2.190 1.00 0.00 C ATOM 0 H THR A 36 -5.401 7.592 -1.061 1.00 0.00 H new ATOM 0 HA THR A 36 -3.523 9.755 -0.309 1.00 0.00 H new ATOM 0 HB THR A 36 -3.861 7.507 1.674 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.528 8.707 2.766 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.249 9.315 3.262 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.094 9.230 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.337 10.503 1.940 1.00 0.00 H new ATOM 498 N THR A 37 -1.667 7.804 -0.144 1.00 0.00 N ATOM 499 CA THR A 37 -0.623 6.856 -0.631 1.00 0.00 C ATOM 500 C THR A 37 0.244 6.373 0.530 1.00 0.00 C ATOM 501 O THR A 37 0.936 7.148 1.161 1.00 0.00 O ATOM 502 CB THR A 37 0.242 7.657 -1.607 1.00 0.00 C ATOM 503 OG1 THR A 37 0.945 8.665 -0.893 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.634 8.306 -2.674 1.00 0.00 C ATOM 0 H THR A 37 -1.355 8.460 0.572 1.00 0.00 H new ATOM 0 HA THR A 37 -1.073 5.980 -1.098 1.00 0.00 H new ATOM 0 HB THR A 37 0.951 6.985 -2.091 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.493 9.526 -1.013 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.008 8.873 -3.363 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.171 7.533 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.350 8.976 -2.199 1.00 0.00 H new ATOM 512 N THR A 38 0.239 5.099 0.803 1.00 0.00 N ATOM 513 CA THR A 38 1.097 4.583 1.908 1.00 0.00 C ATOM 514 C THR A 38 2.202 3.711 1.309 1.00 0.00 C ATOM 515 O THR A 38 1.996 3.037 0.322 1.00 0.00 O ATOM 516 CB THR A 38 0.170 3.772 2.823 1.00 0.00 C ATOM 517 OG1 THR A 38 0.878 3.397 3.995 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.318 2.516 2.100 1.00 0.00 C ATOM 0 H THR A 38 -0.316 4.397 0.314 1.00 0.00 H new ATOM 0 HA THR A 38 1.580 5.379 2.475 1.00 0.00 H new ATOM 0 HB THR A 38 -0.691 4.384 3.091 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.288 2.880 4.582 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.975 1.949 2.759 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.865 2.803 1.202 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.538 1.900 1.823 1.00 0.00 H new ATOM 526 N TRP A 39 3.370 3.721 1.882 1.00 0.00 N ATOM 527 CA TRP A 39 4.473 2.891 1.315 1.00 0.00 C ATOM 528 C TRP A 39 4.342 1.446 1.804 1.00 0.00 C ATOM 529 O TRP A 39 4.466 0.509 1.041 1.00 0.00 O ATOM 530 CB TRP A 39 5.779 3.511 1.832 1.00 0.00 C ATOM 531 CG TRP A 39 5.806 4.997 1.606 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.237 5.918 2.421 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.447 5.753 0.530 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.479 7.181 1.914 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.222 7.133 0.757 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.191 5.386 -0.608 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.718 8.107 -0.105 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.691 6.367 -1.476 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.457 7.725 -1.225 1.00 0.00 C ATOM 0 H TRP A 39 3.611 4.262 2.712 1.00 0.00 H new ATOM 0 HA TRP A 39 4.446 2.874 0.225 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.887 3.301 2.896 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.628 3.049 1.328 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.683 5.700 3.322 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.147 8.044 2.345 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.378 4.342 -0.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.532 9.152 0.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.261 6.073 -2.345 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.848 8.475 -1.897 1.00 0.00 H new ATOM 550 N GLN A 40 4.092 1.259 3.071 1.00 0.00 N ATOM 551 CA GLN A 40 3.953 -0.125 3.608 1.00 0.00 C ATOM 552 C GLN A 40 2.611 -0.723 3.179 1.00 0.00 C ATOM 553 O GLN A 40 1.960 -0.232 2.279 1.00 0.00 O ATOM 554 CB GLN A 40 4.010 0.032 5.127 1.00 0.00 C ATOM 555 CG GLN A 40 5.402 -0.358 5.628 1.00 0.00 C ATOM 556 CD GLN A 40 5.659 0.299 6.985 1.00 0.00 C ATOM 557 OE1 GLN A 40 5.592 -0.350 8.010 1.00 0.00 O ATOM 558 NE2 GLN A 40 5.951 1.570 7.037 1.00 0.00 N ATOM 0 H GLN A 40 3.978 2.004 3.758 1.00 0.00 H new ATOM 0 HA GLN A 40 4.731 -0.793 3.239 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.787 1.062 5.405 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.253 -0.596 5.597 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.478 -1.442 5.717 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.160 -0.043 4.910 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.008 2.116 6.177 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.123 2.017 7.937 1.00 0.00 H new ATOM 567 N ASP A 41 2.193 -1.783 3.816 1.00 0.00 N ATOM 568 CA ASP A 41 0.893 -2.412 3.443 1.00 0.00 C ATOM 569 C ASP A 41 -0.008 -2.540 4.680 1.00 0.00 C ATOM 570 O ASP A 41 0.473 -2.795 5.766 1.00 0.00 O ATOM 571 CB ASP A 41 1.262 -3.793 2.902 1.00 0.00 C ATOM 572 CG ASP A 41 2.173 -3.637 1.683 1.00 0.00 C ATOM 573 OD1 ASP A 41 3.310 -3.232 1.868 1.00 0.00 O ATOM 574 OD2 ASP A 41 1.720 -3.923 0.588 1.00 0.00 O ATOM 0 H ASP A 41 2.694 -2.240 4.578 1.00 0.00 H new ATOM 0 HA ASP A 41 0.343 -1.822 2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.766 -4.375 3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.360 -4.341 2.628 1.00 0.00 H new ATOM 579 N PRO A 42 -1.290 -2.360 4.478 1.00 0.00 N ATOM 580 CA PRO A 42 -2.254 -2.461 5.602 1.00 0.00 C ATOM 581 C PRO A 42 -2.427 -3.922 6.027 1.00 0.00 C ATOM 582 O PRO A 42 -2.015 -4.832 5.336 1.00 0.00 O ATOM 583 CB PRO A 42 -3.550 -1.907 5.019 1.00 0.00 C ATOM 584 CG PRO A 42 -3.429 -2.115 3.541 1.00 0.00 C ATOM 585 CD PRO A 42 -1.962 -2.048 3.206 1.00 0.00 C ATOM 0 HA PRO A 42 -1.931 -1.921 6.492 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.419 -2.428 5.421 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.672 -0.851 5.260 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.847 -3.079 3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.984 -1.351 2.997 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.697 -2.765 2.429 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.681 -1.061 2.838 1.00 0.00 H new ATOM 593 N ARG A 43 -3.035 -4.152 7.159 1.00 0.00 N ATOM 594 CA ARG A 43 -3.236 -5.554 7.626 1.00 0.00 C ATOM 595 C ARG A 43 -1.901 -6.305 7.637 1.00 0.00 C ATOM 596 O ARG A 43 -0.843 -5.708 7.660 1.00 0.00 O ATOM 597 CB ARG A 43 -4.193 -6.177 6.610 1.00 0.00 C ATOM 598 CG ARG A 43 -5.519 -6.510 7.297 1.00 0.00 C ATOM 599 CD ARG A 43 -6.577 -5.481 6.889 1.00 0.00 C ATOM 600 NE ARG A 43 -7.203 -5.047 8.172 1.00 0.00 N ATOM 601 CZ ARG A 43 -8.314 -4.347 8.177 1.00 0.00 C ATOM 602 NH1 ARG A 43 -8.906 -4.011 7.056 1.00 0.00 N ATOM 603 NH2 ARG A 43 -8.839 -3.981 9.315 1.00 0.00 N ATOM 0 H ARG A 43 -3.401 -3.431 7.780 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.633 -5.598 8.640 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.363 -5.487 5.783 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.754 -7.080 6.186 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.844 -7.512 7.018 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.391 -6.507 8.379 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.127 -4.638 6.364 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.315 -5.918 6.217 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.762 -5.297 9.057 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.504 -4.294 6.162 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.769 -3.467 7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.386 -4.239 10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.702 -3.437 9.327 1.00 0.00 H new ATOM 617 N LYS A 44 -1.942 -7.609 7.618 1.00 0.00 N ATOM 618 CA LYS A 44 -0.677 -8.396 7.628 1.00 0.00 C ATOM 619 C LYS A 44 -0.964 -9.864 7.300 1.00 0.00 C ATOM 620 O LYS A 44 -2.125 -10.196 7.129 1.00 0.00 O ATOM 621 CB LYS A 44 -0.134 -8.259 9.051 1.00 0.00 C ATOM 622 CG LYS A 44 -1.180 -8.771 10.045 1.00 0.00 C ATOM 623 CD LYS A 44 -1.678 -7.609 10.905 1.00 0.00 C ATOM 624 CE LYS A 44 -1.037 -7.691 12.293 1.00 0.00 C ATOM 625 NZ LYS A 44 -0.717 -6.280 12.649 1.00 0.00 N ATOM 626 OXT LYS A 44 -0.016 -10.630 7.225 1.00 0.00 O ATOM 0 H LYS A 44 -2.798 -8.164 7.596 1.00 0.00 H new ATOM 0 HA LYS A 44 0.036 -8.039 6.885 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.791 -8.826 9.155 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.105 -7.217 9.262 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.014 -9.225 9.510 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.747 -9.546 10.677 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.428 -6.659 10.432 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.764 -7.646 10.991 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.718 -8.137 13.018 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.139 -8.309 12.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.274 -6.251 13.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.062 -5.884 11.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.592 -5.718 12.662 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 6.581 14.309 3.020 1.00 0.00 C HETATM 642 O ACE B 45 5.540 14.685 2.520 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.618 15.320 3.519 1.00 0.00 C HETATM 0 H1 ACE B 45 7.785 15.174 4.586 1.00 0.00 H new HETATM 0 H2 ACE B 45 8.555 15.175 2.982 1.00 0.00 H new HETATM 0 H3 ACE B 45 7.253 16.332 3.344 1.00 0.00 H new ATOM 647 N PRO B 46 6.909 13.056 3.172 1.00 0.00 N ATOM 648 CA PRO B 46 7.529 12.328 2.033 1.00 0.00 C ATOM 649 C PRO B 46 6.461 11.565 1.243 1.00 0.00 C ATOM 650 O PRO B 46 6.600 11.336 0.058 1.00 0.00 O ATOM 651 CB PRO B 46 8.501 11.359 2.696 1.00 0.00 C ATOM 652 CG PRO B 46 7.958 11.153 4.070 1.00 0.00 C ATOM 653 CD PRO B 46 7.243 12.420 4.455 1.00 0.00 C ATOM 0 HA PRO B 46 8.022 12.994 1.325 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.557 10.418 2.148 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.510 11.770 2.727 1.00 0.00 H new ATOM 0 HG2 PRO B 46 7.276 10.303 4.092 1.00 0.00 H new ATOM 0 HG3 PRO B 46 8.761 10.935 4.773 1.00 0.00 H new ATOM 0 HD2 PRO B 46 6.347 12.209 5.039 1.00 0.00 H new ATOM 0 HD3 PRO B 46 7.877 13.064 5.065 1.00 0.00 H new ATOM 661 N LEU B 47 5.399 11.172 1.889 1.00 0.00 N ATOM 662 CA LEU B 47 4.326 10.424 1.169 1.00 0.00 C ATOM 663 C LEU B 47 3.818 11.260 -0.014 1.00 0.00 C ATOM 664 O LEU B 47 3.658 12.459 0.108 1.00 0.00 O ATOM 665 CB LEU B 47 3.204 10.213 2.195 1.00 0.00 C ATOM 666 CG LEU B 47 3.770 9.622 3.491 1.00 0.00 C ATOM 667 CD1 LEU B 47 3.384 10.519 4.670 1.00 0.00 C ATOM 668 CD2 LEU B 47 3.194 8.221 3.710 1.00 0.00 C ATOM 0 H LEU B 47 5.226 11.335 2.881 1.00 0.00 H new ATOM 0 HA LEU B 47 4.685 9.475 0.772 1.00 0.00 H new ATOM 0 HB2 LEU B 47 2.712 11.162 2.405 1.00 0.00 H new ATOM 0 HB3 LEU B 47 2.447 9.545 1.784 1.00 0.00 H new ATOM 0 HG LEU B 47 4.856 9.561 3.417 1.00 0.00 H new ATOM 0 HD11 LEU B 47 3.786 10.100 5.593 1.00 0.00 H new ATOM 0 HD12 LEU B 47 3.793 11.518 4.517 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.298 10.579 4.741 1.00 0.00 H new ATOM 0 HD21 LEU B 47 3.597 7.802 4.632 1.00 0.00 H new ATOM 0 HD22 LEU B 47 2.108 8.281 3.783 1.00 0.00 H new ATOM 0 HD23 LEU B 47 3.466 7.581 2.871 1.00 0.00 H new ATOM 680 N PRO B 48 3.579 10.608 -1.128 1.00 0.00 N ATOM 681 CA PRO B 48 3.089 11.326 -2.331 1.00 0.00 C ATOM 682 C PRO B 48 1.619 11.727 -2.153 1.00 0.00 C ATOM 683 O PRO B 48 0.851 11.001 -1.551 1.00 0.00 O ATOM 684 CB PRO B 48 3.236 10.299 -3.448 1.00 0.00 C ATOM 685 CG PRO B 48 3.185 8.971 -2.763 1.00 0.00 C ATOM 686 CD PRO B 48 3.739 9.167 -1.375 1.00 0.00 C ATOM 0 HA PRO B 48 3.636 12.248 -2.530 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.435 10.396 -4.181 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.176 10.431 -3.984 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.161 8.599 -2.720 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.770 8.232 -3.311 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.195 8.573 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.785 8.866 -1.316 1.00 0.00 H new ATOM 694 N PRO B 49 1.266 12.872 -2.686 1.00 0.00 N ATOM 695 CA PRO B 49 -0.131 13.358 -2.578 1.00 0.00 C ATOM 696 C PRO B 49 -1.049 12.547 -3.498 1.00 0.00 C ATOM 697 O PRO B 49 -0.687 11.490 -3.976 1.00 0.00 O ATOM 698 CB PRO B 49 -0.047 14.810 -3.040 1.00 0.00 C ATOM 699 CG PRO B 49 1.161 14.864 -3.923 1.00 0.00 C ATOM 700 CD PRO B 49 2.121 13.813 -3.428 1.00 0.00 C ATOM 0 HA PRO B 49 -0.541 13.261 -1.573 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.946 15.105 -3.582 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.052 15.489 -2.193 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.887 14.677 -4.961 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.620 15.852 -3.887 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.634 13.320 -4.254 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.890 14.245 -2.787 1.00 0.00 H new ATOM 708 N TYR B 50 -2.233 13.033 -3.749 1.00 0.00 N ATOM 709 CA TYR B 50 -3.171 12.288 -4.639 1.00 0.00 C ATOM 710 C TYR B 50 -3.861 13.255 -5.606 1.00 0.00 C ATOM 711 O TYR B 50 -3.318 13.485 -6.673 1.00 0.00 O ATOM 712 CB TYR B 50 -4.192 11.653 -3.696 1.00 0.00 C ATOM 713 CG TYR B 50 -4.765 10.409 -4.335 1.00 0.00 C ATOM 714 CD1 TYR B 50 -5.338 10.479 -5.611 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.726 9.188 -3.651 1.00 0.00 C ATOM 716 CE1 TYR B 50 -5.869 9.327 -6.203 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.258 8.037 -4.243 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.830 8.106 -5.519 1.00 0.00 C ATOM 719 OH TYR B 50 -6.355 6.971 -6.102 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.921 13.751 -5.260 1.00 0.00 O ATOM 0 H TYR B 50 -2.592 13.912 -3.378 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.659 11.542 -5.247 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -3.719 11.402 -2.747 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.990 12.362 -3.476 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -5.370 11.421 -6.138 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -4.285 9.134 -2.666 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -6.309 9.380 -7.188 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -5.227 7.095 -3.715 1.00 0.00 H new ATOM 0 HH TYR B 50 -6.596 7.163 -7.032 1.00 0.00 H new TER 730 TYR B 50