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= -1.14! K(o=-2.2!,f=-3.1) USER MOD Set 1.2: B 50 TYR OH : rot 112:sc= -1.06! USER MOD Single : A 19 MET CE :methyl -151:sc= -6.19! (180deg=-7.08!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -112:sc= -1.08! USER MOD Single : A 23 SER OG : rot 180:sc= -0.258 USER MOD Single : A 24 SER OG : rot 42:sc= 0.0861 USER MOD Single : A 26 GLN : amide:sc= -1.65! C(o=-1.7!,f=-10!) USER MOD Single : A 28 TYR OH : rot -22:sc= -5.32! USER MOD Single : A 31 ASN : amide:sc= -1.79! C(o=-1.8!,f=-20!) USER MOD Single : A 35 GLN : amide:sc= -0.0577 K(o=-0.058,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.353 USER MOD Single : A 37 THR OG1 : rot -112:sc= -1.22 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 6.721 -11.846 14.248 1.00 0.00 N ATOM 2 CA PHE A 5 5.711 -12.704 13.565 1.00 0.00 C ATOM 3 C PHE A 5 5.842 -12.565 12.045 1.00 0.00 C ATOM 4 O PHE A 5 5.356 -11.620 11.455 1.00 0.00 O ATOM 5 CB PHE A 5 4.357 -12.176 14.038 1.00 0.00 C ATOM 6 CG PHE A 5 4.258 -12.313 15.538 1.00 0.00 C ATOM 7 CD1 PHE A 5 4.109 -13.579 16.118 1.00 0.00 C ATOM 8 CD2 PHE A 5 4.317 -11.175 16.351 1.00 0.00 C ATOM 9 CE1 PHE A 5 4.019 -13.706 17.509 1.00 0.00 C ATOM 10 CE2 PHE A 5 4.227 -11.302 17.742 1.00 0.00 C ATOM 11 CZ PHE A 5 4.077 -12.568 18.321 1.00 0.00 C ATOM 0 HA PHE A 5 5.839 -13.761 13.800 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.241 -11.131 13.749 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.551 -12.730 13.558 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.064 -14.458 15.492 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.432 -10.198 15.905 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.905 -14.683 17.956 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.273 -10.424 18.369 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.006 -12.666 19.394 1.00 0.00 H new ATOM 21 N GLU A 6 6.492 -13.500 11.408 1.00 0.00 N ATOM 22 CA GLU A 6 6.652 -13.420 9.928 1.00 0.00 C ATOM 23 C GLU A 6 5.338 -13.788 9.233 1.00 0.00 C ATOM 24 O GLU A 6 4.854 -14.897 9.348 1.00 0.00 O ATOM 25 CB GLU A 6 7.741 -14.439 9.592 1.00 0.00 C ATOM 26 CG GLU A 6 8.702 -13.838 8.564 1.00 0.00 C ATOM 27 CD GLU A 6 9.362 -14.964 7.765 1.00 0.00 C ATOM 28 OE1 GLU A 6 10.278 -15.577 8.288 1.00 0.00 O ATOM 29 OE2 GLU A 6 8.940 -15.193 6.644 1.00 0.00 O ATOM 0 H GLU A 6 6.919 -14.315 11.848 1.00 0.00 H new ATOM 0 HA GLU A 6 6.916 -12.416 9.595 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.285 -14.717 10.495 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.292 -15.350 9.197 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.163 -13.169 7.893 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.462 -13.240 9.067 1.00 0.00 H new ATOM 36 N ILE A 7 4.759 -12.867 8.514 1.00 0.00 N ATOM 37 CA ILE A 7 3.476 -13.166 7.813 1.00 0.00 C ATOM 38 C ILE A 7 3.736 -13.439 6.326 1.00 0.00 C ATOM 39 O ILE A 7 4.606 -12.833 5.733 1.00 0.00 O ATOM 40 CB ILE A 7 2.628 -11.905 7.986 1.00 0.00 C ATOM 41 CG1 ILE A 7 2.328 -11.694 9.471 1.00 0.00 C ATOM 42 CG2 ILE A 7 1.315 -12.064 7.219 1.00 0.00 C ATOM 43 CD1 ILE A 7 2.039 -10.214 9.728 1.00 0.00 C ATOM 0 H ILE A 7 5.117 -11.921 8.381 1.00 0.00 H new ATOM 0 HA ILE A 7 2.981 -14.049 8.216 1.00 0.00 H new ATOM 0 HB ILE A 7 3.173 -11.044 7.598 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.472 -12.300 9.770 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.175 -12.020 10.074 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.711 -11.165 7.342 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.528 -12.216 6.161 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.769 -12.924 7.606 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.825 -10.063 10.786 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.907 -9.619 9.445 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.178 -9.903 9.136 1.00 0.00 H new ATOM 55 N PRO A 8 2.972 -14.346 5.767 1.00 0.00 N ATOM 56 CA PRO A 8 3.136 -14.692 4.333 1.00 0.00 C ATOM 57 C PRO A 8 2.612 -13.557 3.448 1.00 0.00 C ATOM 58 O PRO A 8 2.346 -12.466 3.913 1.00 0.00 O ATOM 59 CB PRO A 8 2.285 -15.948 4.164 1.00 0.00 C ATOM 60 CG PRO A 8 1.265 -15.872 5.256 1.00 0.00 C ATOM 61 CD PRO A 8 1.899 -15.126 6.401 1.00 0.00 C ATOM 0 HA PRO A 8 4.176 -14.848 4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.812 -15.975 3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.891 -16.850 4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.368 -15.358 4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.960 -16.871 5.568 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.179 -14.480 6.904 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.293 -15.809 7.153 1.00 0.00 H new ATOM 69 N ASP A 9 2.465 -13.805 2.175 1.00 0.00 N ATOM 70 CA ASP A 9 1.960 -12.739 1.262 1.00 0.00 C ATOM 71 C ASP A 9 0.622 -13.158 0.647 1.00 0.00 C ATOM 72 O ASP A 9 0.472 -13.218 -0.556 1.00 0.00 O ATOM 73 CB ASP A 9 3.030 -12.607 0.178 1.00 0.00 C ATOM 74 CG ASP A 9 3.100 -11.153 -0.294 1.00 0.00 C ATOM 75 OD1 ASP A 9 3.068 -10.274 0.552 1.00 0.00 O ATOM 76 OD2 ASP A 9 3.186 -10.942 -1.492 1.00 0.00 O ATOM 0 H ASP A 9 2.672 -14.698 1.728 1.00 0.00 H new ATOM 0 HA ASP A 9 1.788 -11.797 1.783 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.998 -12.921 0.567 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.796 -13.262 -0.661 1.00 0.00 H new ATOM 81 N ASP A 10 -0.352 -13.453 1.467 1.00 0.00 N ATOM 82 CA ASP A 10 -1.678 -13.868 0.928 1.00 0.00 C ATOM 83 C ASP A 10 -2.495 -12.637 0.526 1.00 0.00 C ATOM 84 O ASP A 10 -2.551 -12.268 -0.630 1.00 0.00 O ATOM 85 CB ASP A 10 -2.357 -14.613 2.076 1.00 0.00 C ATOM 86 CG ASP A 10 -2.225 -16.122 1.855 1.00 0.00 C ATOM 87 OD1 ASP A 10 -1.119 -16.624 1.976 1.00 0.00 O ATOM 88 OD2 ASP A 10 -3.231 -16.749 1.569 1.00 0.00 O ATOM 0 H ASP A 10 -0.286 -13.424 2.484 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.586 -14.490 0.038 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.901 -14.333 3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.409 -14.334 2.133 1.00 0.00 H new ATOM 93 N VAL A 11 -3.132 -11.999 1.471 1.00 0.00 N ATOM 94 CA VAL A 11 -3.945 -10.794 1.141 1.00 0.00 C ATOM 95 C VAL A 11 -3.124 -9.518 1.383 1.00 0.00 C ATOM 96 O VAL A 11 -2.860 -9.165 2.517 1.00 0.00 O ATOM 97 CB VAL A 11 -5.135 -10.851 2.096 1.00 0.00 C ATOM 98 CG1 VAL A 11 -6.093 -9.703 1.782 1.00 0.00 C ATOM 99 CG2 VAL A 11 -5.861 -12.188 1.924 1.00 0.00 C ATOM 0 H VAL A 11 -3.124 -12.260 2.457 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.257 -10.778 0.097 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.784 -10.759 3.124 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.943 -9.742 2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.574 -8.752 1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.446 -9.794 0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.711 -12.231 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.214 -12.281 0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.176 -13.006 2.147 1.00 0.00 H new ATOM 109 N PRO A 12 -2.744 -8.861 0.313 1.00 0.00 N ATOM 110 CA PRO A 12 -1.948 -7.619 0.437 1.00 0.00 C ATOM 111 C PRO A 12 -2.848 -6.437 0.822 1.00 0.00 C ATOM 112 O PRO A 12 -2.988 -6.110 1.984 1.00 0.00 O ATOM 113 CB PRO A 12 -1.346 -7.436 -0.953 1.00 0.00 C ATOM 114 CG PRO A 12 -2.267 -8.162 -1.890 1.00 0.00 C ATOM 115 CD PRO A 12 -3.011 -9.206 -1.091 1.00 0.00 C ATOM 0 HA PRO A 12 -1.186 -7.672 1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.275 -6.380 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.337 -7.845 -1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.966 -7.466 -2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.701 -8.629 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.079 -9.184 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.658 -10.210 -1.326 1.00 0.00 H new ATOM 123 N LEU A 13 -3.461 -5.795 -0.136 1.00 0.00 N ATOM 124 CA LEU A 13 -4.348 -4.641 0.189 1.00 0.00 C ATOM 125 C LEU A 13 -5.794 -4.956 -0.220 1.00 0.00 C ATOM 126 O LEU A 13 -6.021 -5.756 -1.105 1.00 0.00 O ATOM 127 CB LEU A 13 -3.791 -3.474 -0.630 1.00 0.00 C ATOM 128 CG LEU A 13 -2.371 -3.151 -0.155 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.362 -3.963 -0.968 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.096 -1.658 -0.345 1.00 0.00 C ATOM 0 H LEU A 13 -3.386 -6.019 -1.128 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.366 -4.415 1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.782 -3.730 -1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.431 -2.599 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.275 -3.407 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.352 -3.732 -0.629 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.557 -5.027 -0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.457 -3.709 -2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.086 -1.428 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.193 -1.402 -1.400 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.814 -1.079 0.236 1.00 0.00 H new ATOM 142 N PRO A 14 -6.730 -4.321 0.443 1.00 0.00 N ATOM 143 CA PRO A 14 -8.164 -4.553 0.136 1.00 0.00 C ATOM 144 C PRO A 14 -8.544 -3.918 -1.205 1.00 0.00 C ATOM 145 O PRO A 14 -7.698 -3.588 -2.010 1.00 0.00 O ATOM 146 CB PRO A 14 -8.896 -3.876 1.290 1.00 0.00 C ATOM 147 CG PRO A 14 -7.947 -2.836 1.794 1.00 0.00 C ATOM 148 CD PRO A 14 -6.553 -3.338 1.524 1.00 0.00 C ATOM 0 HA PRO A 14 -8.412 -5.611 0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.831 -3.428 0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.148 -4.592 2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.117 -1.884 1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.095 -2.665 2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.889 -2.528 1.222 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.115 -3.795 2.411 1.00 0.00 H new ATOM 156 N ALA A 15 -9.818 -3.750 -1.452 1.00 0.00 N ATOM 157 CA ALA A 15 -10.259 -3.145 -2.741 1.00 0.00 C ATOM 158 C ALA A 15 -9.993 -1.636 -2.747 1.00 0.00 C ATOM 159 O ALA A 15 -9.641 -1.052 -1.740 1.00 0.00 O ATOM 160 CB ALA A 15 -11.760 -3.424 -2.816 1.00 0.00 C ATOM 0 H ALA A 15 -10.572 -4.007 -0.814 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.721 -3.561 -3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.162 -3.008 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.931 -4.500 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.259 -2.963 -1.964 1.00 0.00 H new ATOM 166 N GLY A 16 -10.159 -1.002 -3.876 1.00 0.00 N ATOM 167 CA GLY A 16 -9.917 0.467 -3.955 1.00 0.00 C ATOM 168 C GLY A 16 -8.436 0.769 -3.692 1.00 0.00 C ATOM 169 O GLY A 16 -8.059 1.901 -3.463 1.00 0.00 O ATOM 0 H GLY A 16 -10.453 -1.439 -4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.203 0.839 -4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.538 0.986 -3.225 1.00 0.00 H new ATOM 173 N TRP A 17 -7.593 -0.230 -3.716 1.00 0.00 N ATOM 174 CA TRP A 17 -6.147 0.010 -3.457 1.00 0.00 C ATOM 175 C TRP A 17 -5.316 -0.267 -4.712 1.00 0.00 C ATOM 176 O TRP A 17 -5.612 -1.166 -5.475 1.00 0.00 O ATOM 177 CB TRP A 17 -5.787 -0.979 -2.355 1.00 0.00 C ATOM 178 CG TRP A 17 -5.908 -0.299 -1.038 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.985 -0.361 -0.227 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.938 0.552 -0.375 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.733 0.396 0.905 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.480 0.979 0.859 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.651 0.984 -0.722 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.763 1.811 1.720 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.928 1.821 0.137 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.481 2.235 1.354 1.00 0.00 C ATOM 0 H TRP A 17 -7.845 -1.200 -3.904 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.947 1.044 -3.175 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.449 -1.844 -2.394 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.771 -1.348 -2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.893 -0.910 -0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.390 0.509 1.677 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.214 0.669 -1.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.194 2.124 2.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.937 2.149 -0.142 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.918 2.882 2.011 1.00 0.00 H new ATOM 197 N GLU A 18 -4.278 0.495 -4.933 1.00 0.00 N ATOM 198 CA GLU A 18 -3.435 0.259 -6.139 1.00 0.00 C ATOM 199 C GLU A 18 -1.948 0.300 -5.789 1.00 0.00 C ATOM 200 O GLU A 18 -1.350 1.360 -5.722 1.00 0.00 O ATOM 201 CB GLU A 18 -3.766 1.406 -7.095 1.00 0.00 C ATOM 202 CG GLU A 18 -4.568 0.871 -8.281 1.00 0.00 C ATOM 203 CD GLU A 18 -6.063 1.026 -7.999 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.515 0.498 -6.995 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.732 1.669 -8.792 1.00 0.00 O ATOM 0 H GLU A 18 -3.980 1.265 -4.335 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.635 -0.721 -6.572 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.338 2.174 -6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.848 1.876 -7.447 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.300 1.413 -9.188 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.327 -0.178 -8.453 1.00 0.00 H new ATOM 212 N MET A 19 -1.329 -0.836 -5.589 1.00 0.00 N ATOM 213 CA MET A 19 0.122 -0.821 -5.284 1.00 0.00 C ATOM 214 C MET A 19 0.872 -0.381 -6.534 1.00 0.00 C ATOM 215 O MET A 19 0.762 -0.976 -7.587 1.00 0.00 O ATOM 216 CB MET A 19 0.516 -2.246 -4.910 1.00 0.00 C ATOM 217 CG MET A 19 0.150 -3.217 -6.038 1.00 0.00 C ATOM 218 SD MET A 19 -0.368 -4.804 -5.332 1.00 0.00 S ATOM 219 CE MET A 19 -1.735 -4.180 -4.324 1.00 0.00 C ATOM 0 H MET A 19 -1.763 -1.758 -5.624 1.00 0.00 H new ATOM 0 HA MET A 19 0.359 -0.137 -4.469 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.587 -2.294 -4.714 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.010 -2.540 -3.990 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.653 -2.799 -6.645 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.006 -3.363 -6.697 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.867 -4.821 -3.452 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.512 -3.164 -3.997 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.651 -4.178 -4.915 1.00 0.00 H new ATOM 229 N ALA A 20 1.622 0.663 -6.423 1.00 0.00 N ATOM 230 CA ALA A 20 2.383 1.171 -7.590 1.00 0.00 C ATOM 231 C ALA A 20 3.653 1.847 -7.068 1.00 0.00 C ATOM 232 O ALA A 20 4.162 1.455 -6.035 1.00 0.00 O ATOM 233 CB ALA A 20 1.413 2.149 -8.269 1.00 0.00 C ATOM 0 H ALA A 20 1.745 1.197 -5.563 1.00 0.00 H new ATOM 0 HA ALA A 20 2.709 0.410 -8.299 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.888 2.580 -9.150 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.510 1.617 -8.568 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.151 2.945 -7.572 1.00 0.00 H new ATOM 239 N LYS A 21 4.193 2.836 -7.735 1.00 0.00 N ATOM 240 CA LYS A 21 5.436 3.456 -7.195 1.00 0.00 C ATOM 241 C LYS A 21 5.369 4.979 -7.190 1.00 0.00 C ATOM 242 O LYS A 21 4.598 5.592 -7.903 1.00 0.00 O ATOM 243 CB LYS A 21 6.560 2.967 -8.106 1.00 0.00 C ATOM 244 CG LYS A 21 6.340 3.504 -9.522 1.00 0.00 C ATOM 245 CD LYS A 21 6.684 2.415 -10.541 1.00 0.00 C ATOM 246 CE LYS A 21 7.212 3.064 -11.822 1.00 0.00 C ATOM 247 NZ LYS A 21 6.602 2.274 -12.929 1.00 0.00 N ATOM 0 H LYS A 21 3.838 3.231 -8.606 1.00 0.00 H new ATOM 0 HA LYS A 21 5.591 3.170 -6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.524 3.303 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.584 1.877 -8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.304 3.818 -9.646 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.962 4.383 -9.690 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.433 1.739 -10.128 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.800 1.816 -10.762 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.925 4.114 -11.881 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.301 3.028 -11.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.916 2.658 -13.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.898 1.280 -12.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.565 2.332 -12.867 1.00 0.00 H new ATOM 261 N THR A 22 6.187 5.585 -6.371 1.00 0.00 N ATOM 262 CA THR A 22 6.203 7.073 -6.284 1.00 0.00 C ATOM 263 C THR A 22 7.637 7.577 -6.139 1.00 0.00 C ATOM 264 O THR A 22 8.585 6.859 -6.375 1.00 0.00 O ATOM 265 CB THR A 22 5.402 7.405 -5.026 1.00 0.00 C ATOM 266 OG1 THR A 22 5.441 8.808 -4.802 1.00 0.00 O ATOM 267 CG2 THR A 22 6.010 6.677 -3.823 1.00 0.00 C ATOM 0 H THR A 22 6.848 5.110 -5.756 1.00 0.00 H new ATOM 0 HA THR A 22 5.784 7.540 -7.175 1.00 0.00 H new ATOM 0 HB THR A 22 4.369 7.084 -5.156 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.959 8.996 -3.992 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.438 6.915 -2.926 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.982 5.601 -3.997 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.044 6.996 -3.689 1.00 0.00 H new ATOM 275 N SER A 23 7.791 8.809 -5.737 1.00 0.00 N ATOM 276 CA SER A 23 9.159 9.392 -5.557 1.00 0.00 C ATOM 277 C SER A 23 10.067 9.052 -6.751 1.00 0.00 C ATOM 278 O SER A 23 10.099 9.767 -7.732 1.00 0.00 O ATOM 279 CB SER A 23 9.686 8.765 -4.264 1.00 0.00 C ATOM 280 OG SER A 23 11.095 8.926 -4.200 1.00 0.00 O ATOM 0 H SER A 23 7.023 9.445 -5.523 1.00 0.00 H new ATOM 0 HA SER A 23 9.136 10.480 -5.502 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.216 9.236 -3.401 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.428 7.706 -4.229 1.00 0.00 H new ATOM 0 HG SER A 23 11.433 8.526 -3.371 1.00 0.00 H new ATOM 286 N SER A 24 10.805 7.973 -6.683 1.00 0.00 N ATOM 287 CA SER A 24 11.699 7.609 -7.821 1.00 0.00 C ATOM 288 C SER A 24 11.967 6.105 -7.828 1.00 0.00 C ATOM 289 O SER A 24 11.973 5.467 -8.861 1.00 0.00 O ATOM 290 CB SER A 24 12.993 8.385 -7.573 1.00 0.00 C ATOM 291 OG SER A 24 13.064 9.486 -8.468 1.00 0.00 O ATOM 0 H SER A 24 10.826 7.331 -5.891 1.00 0.00 H new ATOM 0 HA SER A 24 11.256 7.853 -8.786 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.026 8.738 -6.542 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.854 7.732 -7.714 1.00 0.00 H new ATOM 0 HG SER A 24 12.186 9.917 -8.527 1.00 0.00 H new ATOM 297 N GLY A 25 12.189 5.538 -6.680 1.00 0.00 N ATOM 298 CA GLY A 25 12.458 4.072 -6.608 1.00 0.00 C ATOM 299 C GLY A 25 11.838 3.499 -5.332 1.00 0.00 C ATOM 300 O GLY A 25 12.531 3.155 -4.395 1.00 0.00 O ATOM 0 H GLY A 25 12.197 6.024 -5.783 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.042 3.572 -7.483 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.532 3.888 -6.617 1.00 0.00 H new ATOM 304 N GLN A 26 10.539 3.390 -5.289 1.00 0.00 N ATOM 305 CA GLN A 26 9.873 2.836 -4.074 1.00 0.00 C ATOM 306 C GLN A 26 8.409 2.509 -4.380 1.00 0.00 C ATOM 307 O GLN A 26 7.673 3.336 -4.895 1.00 0.00 O ATOM 308 CB GLN A 26 9.965 3.948 -3.028 1.00 0.00 C ATOM 309 CG GLN A 26 10.908 3.516 -1.904 1.00 0.00 C ATOM 310 CD GLN A 26 10.375 2.240 -1.252 1.00 0.00 C ATOM 311 OE1 GLN A 26 9.406 1.668 -1.711 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.972 1.764 -0.193 1.00 0.00 N ATOM 0 H GLN A 26 9.908 3.661 -6.043 1.00 0.00 H new ATOM 0 HA GLN A 26 10.342 1.914 -3.730 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.329 4.866 -3.489 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.976 4.164 -2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.909 3.344 -2.301 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.992 4.309 -1.161 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.785 2.244 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.625 0.913 0.249 1.00 0.00 H new ATOM 321 N ARG A 27 7.975 1.311 -4.068 1.00 0.00 N ATOM 322 CA ARG A 27 6.556 0.954 -4.349 1.00 0.00 C ATOM 323 C ARG A 27 5.643 1.519 -3.281 1.00 0.00 C ATOM 324 O ARG A 27 5.746 1.191 -2.115 1.00 0.00 O ATOM 325 CB ARG A 27 6.462 -0.572 -4.331 1.00 0.00 C ATOM 326 CG ARG A 27 6.306 -1.066 -5.766 1.00 0.00 C ATOM 327 CD ARG A 27 7.687 -1.240 -6.401 1.00 0.00 C ATOM 328 NE ARG A 27 7.548 -2.429 -7.295 1.00 0.00 N ATOM 329 CZ ARG A 27 7.407 -3.635 -6.797 1.00 0.00 C ATOM 330 NH1 ARG A 27 7.385 -3.832 -5.501 1.00 0.00 N ATOM 331 NH2 ARG A 27 7.289 -4.653 -7.603 1.00 0.00 N ATOM 0 H ARG A 27 8.536 0.577 -3.637 1.00 0.00 H new ATOM 0 HA ARG A 27 6.250 1.364 -5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.356 -1.001 -3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.613 -0.892 -3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.767 -2.013 -5.779 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.716 -0.355 -6.344 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.978 -0.353 -6.964 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.453 -1.402 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 27 7.563 -2.302 -8.307 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.478 -3.041 -4.863 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.275 -4.776 -5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.307 -4.509 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.179 -5.594 -7.224 1.00 0.00 H new ATOM 345 N TYR A 28 4.723 2.335 -3.678 1.00 0.00 N ATOM 346 CA TYR A 28 3.767 2.887 -2.692 1.00 0.00 C ATOM 347 C TYR A 28 2.399 2.307 -2.964 1.00 0.00 C ATOM 348 O TYR A 28 2.198 1.580 -3.918 1.00 0.00 O ATOM 349 CB TYR A 28 3.814 4.425 -2.820 1.00 0.00 C ATOM 350 CG TYR A 28 2.949 4.970 -3.954 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.651 4.201 -5.088 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.482 6.291 -3.875 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.899 4.748 -6.129 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.721 6.828 -4.915 1.00 0.00 C ATOM 355 CZ TYR A 28 1.432 6.060 -6.042 1.00 0.00 C ATOM 356 OH TYR A 28 0.704 6.600 -7.077 1.00 0.00 O ATOM 0 H TYR A 28 4.589 2.645 -4.640 1.00 0.00 H new ATOM 0 HA TYR A 28 4.020 2.623 -1.665 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.488 4.870 -1.880 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.846 4.737 -2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.004 3.183 -5.156 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.712 6.893 -3.008 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.678 4.154 -7.004 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.355 7.842 -4.846 1.00 0.00 H new ATOM 0 HH TYR A 28 0.894 6.107 -7.902 1.00 0.00 H new ATOM 366 N PHE A 29 1.471 2.588 -2.124 1.00 0.00 N ATOM 367 CA PHE A 29 0.128 2.025 -2.319 1.00 0.00 C ATOM 368 C PHE A 29 -0.888 3.147 -2.376 1.00 0.00 C ATOM 369 O PHE A 29 -1.224 3.778 -1.390 1.00 0.00 O ATOM 370 CB PHE A 29 -0.037 1.071 -1.139 1.00 0.00 C ATOM 371 CG PHE A 29 0.974 -0.038 -1.346 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.332 0.160 -1.040 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.561 -1.250 -1.902 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.260 -0.860 -1.288 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.492 -2.265 -2.152 1.00 0.00 C ATOM 376 CZ PHE A 29 2.839 -2.071 -1.846 1.00 0.00 C ATOM 0 H PHE A 29 1.582 3.186 -1.305 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.018 1.487 -3.256 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.139 1.586 -0.195 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.050 0.671 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.659 1.097 -0.614 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.481 -1.405 -2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.302 -0.711 -1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.167 -3.200 -2.583 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.556 -2.855 -2.040 1.00 0.00 H new ATOM 386 N LEU A 30 -1.335 3.416 -3.567 1.00 0.00 N ATOM 387 CA LEU A 30 -2.302 4.516 -3.799 1.00 0.00 C ATOM 388 C LEU A 30 -3.698 4.094 -3.342 1.00 0.00 C ATOM 389 O LEU A 30 -4.324 3.224 -3.919 1.00 0.00 O ATOM 390 CB LEU A 30 -2.231 4.728 -5.318 1.00 0.00 C ATOM 391 CG LEU A 30 -2.246 6.215 -5.684 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.200 6.984 -4.877 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.918 6.352 -7.168 1.00 0.00 C ATOM 0 H LEU A 30 -1.063 2.907 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.079 5.428 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.324 4.267 -5.708 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.074 4.227 -5.795 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.231 6.625 -5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.229 8.038 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.414 6.882 -3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.209 6.581 -5.088 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.924 7.406 -7.446 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.932 5.931 -7.363 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.663 5.817 -7.756 1.00 0.00 H new ATOM 405 N ASN A 31 -4.181 4.709 -2.296 1.00 0.00 N ATOM 406 CA ASN A 31 -5.529 4.366 -1.771 1.00 0.00 C ATOM 407 C ASN A 31 -6.586 5.256 -2.428 1.00 0.00 C ATOM 408 O ASN A 31 -6.681 6.434 -2.139 1.00 0.00 O ATOM 409 CB ASN A 31 -5.446 4.653 -0.272 1.00 0.00 C ATOM 410 CG ASN A 31 -6.772 4.307 0.395 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.815 4.367 -0.223 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.770 3.945 1.646 1.00 0.00 N ATOM 0 H ASN A 31 -3.693 5.441 -1.780 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.808 3.332 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.641 4.070 0.175 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.209 5.704 -0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.647 3.710 2.110 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.891 3.896 2.161 1.00 0.00 H new ATOM 419 N HIS A 32 -7.373 4.696 -3.308 1.00 0.00 N ATOM 420 CA HIS A 32 -8.430 5.498 -3.993 1.00 0.00 C ATOM 421 C HIS A 32 -9.680 5.615 -3.109 1.00 0.00 C ATOM 422 O HIS A 32 -10.631 6.285 -3.459 1.00 0.00 O ATOM 423 CB HIS A 32 -8.749 4.721 -5.270 1.00 0.00 C ATOM 424 CG HIS A 32 -8.036 5.354 -6.432 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.584 6.405 -7.153 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.819 5.097 -7.014 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.707 6.737 -8.117 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.613 5.971 -8.077 1.00 0.00 N ATOM 0 H HIS A 32 -7.330 3.715 -3.583 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.099 6.515 -4.202 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.440 3.681 -5.163 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.824 4.717 -5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.126 4.332 -6.695 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.867 7.527 -8.836 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.801 6.017 -8.693 1.00 0.00 H new ATOM 436 N ILE A 33 -9.684 4.986 -1.964 1.00 0.00 N ATOM 437 CA ILE A 33 -10.878 5.089 -1.064 1.00 0.00 C ATOM 438 C ILE A 33 -10.682 6.297 -0.161 1.00 0.00 C ATOM 439 O ILE A 33 -11.454 7.236 -0.168 1.00 0.00 O ATOM 440 CB ILE A 33 -10.950 3.807 -0.200 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.243 2.617 -0.886 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.427 3.467 0.036 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.563 1.304 -0.158 1.00 0.00 C ATOM 0 H ILE A 33 -8.920 4.409 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.797 5.196 -1.640 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.439 3.989 0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.561 2.549 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.166 2.782 -0.892 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.500 2.565 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.912 4.294 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.919 3.300 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.056 0.478 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.222 1.368 0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.639 1.132 -0.175 1.00 0.00 H new ATOM 455 N ASP A 34 -9.634 6.278 0.605 1.00 0.00 N ATOM 456 CA ASP A 34 -9.345 7.424 1.510 1.00 0.00 C ATOM 457 C ASP A 34 -8.334 8.364 0.846 1.00 0.00 C ATOM 458 O ASP A 34 -7.647 9.112 1.513 1.00 0.00 O ATOM 459 CB ASP A 34 -8.751 6.797 2.772 1.00 0.00 C ATOM 460 CG ASP A 34 -9.826 5.980 3.490 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.878 6.532 3.766 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.579 4.813 3.752 1.00 0.00 O ATOM 0 H ASP A 34 -8.959 5.514 0.646 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.234 8.013 1.735 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.907 6.158 2.511 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.369 7.575 3.432 1.00 0.00 H new ATOM 467 N GLN A 35 -8.246 8.321 -0.469 1.00 0.00 N ATOM 468 CA GLN A 35 -7.288 9.193 -1.236 1.00 0.00 C ATOM 469 C GLN A 35 -5.970 9.393 -0.478 1.00 0.00 C ATOM 470 O GLN A 35 -5.711 10.447 0.069 1.00 0.00 O ATOM 471 CB GLN A 35 -8.009 10.533 -1.450 1.00 0.00 C ATOM 472 CG GLN A 35 -8.512 11.096 -0.117 1.00 0.00 C ATOM 473 CD GLN A 35 -8.996 12.532 -0.324 1.00 0.00 C ATOM 474 OE1 GLN A 35 -8.717 13.139 -1.339 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.714 13.106 0.602 1.00 0.00 N ATOM 0 H GLN A 35 -8.810 7.705 -1.054 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.018 8.729 -2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.331 11.246 -1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.848 10.395 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.324 10.479 0.268 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.714 11.073 0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.949 12.597 1.454 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.041 14.064 0.474 1.00 0.00 H new ATOM 484 N THR A 36 -5.134 8.392 -0.444 1.00 0.00 N ATOM 485 CA THR A 36 -3.837 8.540 0.283 1.00 0.00 C ATOM 486 C THR A 36 -2.783 7.583 -0.280 1.00 0.00 C ATOM 487 O THR A 36 -3.097 6.625 -0.954 1.00 0.00 O ATOM 488 CB THR A 36 -4.158 8.185 1.737 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.138 7.158 1.765 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.689 9.423 2.461 1.00 0.00 C ATOM 0 H THR A 36 -5.289 7.485 -0.883 1.00 0.00 H new ATOM 0 HA THR A 36 -3.428 9.545 0.183 1.00 0.00 H new ATOM 0 HB THR A 36 -3.253 7.837 2.236 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.344 6.928 2.695 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.917 9.169 3.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.935 10.209 2.438 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.594 9.774 1.965 1.00 0.00 H new ATOM 498 N THR A 37 -1.529 7.837 -0.005 1.00 0.00 N ATOM 499 CA THR A 37 -0.456 6.936 -0.524 1.00 0.00 C ATOM 500 C THR A 37 0.377 6.384 0.632 1.00 0.00 C ATOM 501 O THR A 37 1.073 7.112 1.310 1.00 0.00 O ATOM 502 CB THR A 37 0.436 7.806 -1.416 1.00 0.00 C ATOM 503 OG1 THR A 37 1.178 8.705 -0.604 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.412 8.599 -2.408 1.00 0.00 C ATOM 0 H THR A 37 -1.203 8.625 0.554 1.00 0.00 H new ATOM 0 HA THR A 37 -0.882 6.093 -1.068 1.00 0.00 H new ATOM 0 HB THR A 37 1.115 7.161 -1.973 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.870 9.621 -0.765 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.237 9.211 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.977 7.910 -3.036 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.103 9.242 -1.863 1.00 0.00 H new ATOM 512 N THR A 38 0.337 5.101 0.846 1.00 0.00 N ATOM 513 CA THR A 38 1.158 4.514 1.945 1.00 0.00 C ATOM 514 C THR A 38 2.220 3.598 1.335 1.00 0.00 C ATOM 515 O THR A 38 1.949 2.858 0.413 1.00 0.00 O ATOM 516 CB THR A 38 0.178 3.728 2.827 1.00 0.00 C ATOM 517 OG1 THR A 38 0.850 3.293 4.001 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.359 2.513 2.069 1.00 0.00 C ATOM 0 H THR A 38 -0.223 4.435 0.314 1.00 0.00 H new ATOM 0 HA THR A 38 1.678 5.269 2.535 1.00 0.00 H new ATOM 0 HB THR A 38 -0.657 4.375 3.095 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.227 2.792 4.568 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.053 1.964 2.706 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.877 2.845 1.170 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.470 1.862 1.791 1.00 0.00 H new ATOM 526 N TRP A 39 3.425 3.645 1.828 1.00 0.00 N ATOM 527 CA TRP A 39 4.488 2.773 1.249 1.00 0.00 C ATOM 528 C TRP A 39 4.227 1.313 1.631 1.00 0.00 C ATOM 529 O TRP A 39 4.315 0.423 0.810 1.00 0.00 O ATOM 530 CB TRP A 39 5.818 3.244 1.862 1.00 0.00 C ATOM 531 CG TRP A 39 5.960 4.738 1.789 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.600 5.597 2.773 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.521 5.561 0.718 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.891 6.888 2.373 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.463 6.919 1.120 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.067 5.275 -0.550 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.929 7.945 0.304 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.537 6.308 -1.371 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.471 7.641 -0.946 1.00 0.00 C ATOM 0 H TRP A 39 3.720 4.243 2.600 1.00 0.00 H new ATOM 0 HA TRP A 39 4.507 2.839 0.161 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.874 2.923 2.902 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.649 2.772 1.337 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.157 5.318 3.718 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.705 7.717 2.937 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.123 4.252 -0.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.872 8.971 0.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.954 6.075 -2.340 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.838 8.431 -1.584 1.00 0.00 H new ATOM 550 N GLN A 40 3.908 1.063 2.871 1.00 0.00 N ATOM 551 CA GLN A 40 3.643 -0.339 3.304 1.00 0.00 C ATOM 552 C GLN A 40 2.201 -0.733 2.973 1.00 0.00 C ATOM 553 O GLN A 40 1.547 -0.109 2.159 1.00 0.00 O ATOM 554 CB GLN A 40 3.862 -0.335 4.817 1.00 0.00 C ATOM 555 CG GLN A 40 5.286 0.135 5.124 1.00 0.00 C ATOM 556 CD GLN A 40 5.392 0.510 6.603 1.00 0.00 C ATOM 557 OE1 GLN A 40 5.841 -0.278 7.411 1.00 0.00 O ATOM 558 NE2 GLN A 40 4.993 1.690 6.995 1.00 0.00 N ATOM 0 H GLN A 40 3.819 1.768 3.603 1.00 0.00 H new ATOM 0 HA GLN A 40 4.292 -1.055 2.799 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.138 0.323 5.298 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.702 -1.335 5.221 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.000 -0.654 4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.539 0.993 4.501 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.616 2.352 6.317 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.058 1.950 7.979 1.00 0.00 H new ATOM 567 N ASP A 41 1.698 -1.763 3.597 1.00 0.00 N ATOM 568 CA ASP A 41 0.298 -2.195 3.317 1.00 0.00 C ATOM 569 C ASP A 41 -0.495 -2.303 4.626 1.00 0.00 C ATOM 570 O ASP A 41 0.056 -2.651 5.652 1.00 0.00 O ATOM 571 CB ASP A 41 0.433 -3.567 2.656 1.00 0.00 C ATOM 572 CG ASP A 41 1.332 -3.453 1.423 1.00 0.00 C ATOM 573 OD1 ASP A 41 1.232 -2.454 0.731 1.00 0.00 O ATOM 574 OD2 ASP A 41 2.106 -4.368 1.192 1.00 0.00 O ATOM 0 H ASP A 41 2.195 -2.324 4.288 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.234 -1.487 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.855 -4.283 3.362 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.549 -3.943 2.370 1.00 0.00 H new ATOM 579 N PRO A 42 -1.768 -2.002 4.550 1.00 0.00 N ATOM 580 CA PRO A 42 -2.633 -2.070 5.755 1.00 0.00 C ATOM 581 C PRO A 42 -2.896 -3.529 6.140 1.00 0.00 C ATOM 582 O PRO A 42 -2.206 -4.430 5.707 1.00 0.00 O ATOM 583 CB PRO A 42 -3.923 -1.384 5.313 1.00 0.00 C ATOM 584 CG PRO A 42 -3.950 -1.533 3.825 1.00 0.00 C ATOM 585 CD PRO A 42 -2.517 -1.574 3.359 1.00 0.00 C ATOM 0 HA PRO A 42 -2.186 -1.599 6.630 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.795 -1.850 5.772 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.932 -0.334 5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.475 -2.444 3.538 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.482 -0.701 3.364 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.386 -2.273 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.184 -0.598 3.007 1.00 0.00 H new ATOM 593 N ARG A 43 -3.892 -3.768 6.950 1.00 0.00 N ATOM 594 CA ARG A 43 -4.199 -5.168 7.363 1.00 0.00 C ATOM 595 C ARG A 43 -2.946 -5.840 7.932 1.00 0.00 C ATOM 596 O ARG A 43 -2.538 -6.893 7.486 1.00 0.00 O ATOM 597 CB ARG A 43 -4.648 -5.869 6.080 1.00 0.00 C ATOM 598 CG ARG A 43 -5.466 -7.111 6.439 1.00 0.00 C ATOM 599 CD ARG A 43 -6.772 -7.110 5.641 1.00 0.00 C ATOM 600 NE ARG A 43 -7.845 -6.928 6.663 1.00 0.00 N ATOM 601 CZ ARG A 43 -8.220 -7.927 7.430 1.00 0.00 C ATOM 602 NH1 ARG A 43 -7.664 -9.109 7.322 1.00 0.00 N ATOM 603 NH2 ARG A 43 -9.160 -7.738 8.314 1.00 0.00 N ATOM 0 H ARG A 43 -4.506 -3.055 7.343 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.962 -5.211 8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.245 -5.190 5.472 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.780 -6.151 5.484 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.894 -8.012 6.219 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.680 -7.122 7.508 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.786 -6.305 4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.902 -8.044 5.094 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.292 -6.017 6.767 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.927 -9.265 6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.968 -9.873 7.926 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.597 -6.821 8.405 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.458 -8.507 8.914 1.00 0.00 H new ATOM 617 N LYS A 44 -2.331 -5.237 8.913 1.00 0.00 N ATOM 618 CA LYS A 44 -1.105 -5.841 9.510 1.00 0.00 C ATOM 619 C LYS A 44 -0.079 -6.145 8.415 1.00 0.00 C ATOM 620 O LYS A 44 0.573 -5.216 7.967 1.00 0.00 O ATOM 621 CB LYS A 44 -1.583 -7.134 10.171 1.00 0.00 C ATOM 622 CG LYS A 44 -0.649 -7.488 11.331 1.00 0.00 C ATOM 623 CD LYS A 44 -1.263 -8.624 12.151 1.00 0.00 C ATOM 624 CE LYS A 44 -0.216 -9.178 13.120 1.00 0.00 C ATOM 625 NZ LYS A 44 -0.927 -9.296 14.424 1.00 0.00 N ATOM 626 OXT LYS A 44 0.038 -7.302 8.045 1.00 0.00 O ATOM 0 H LYS A 44 -2.624 -4.352 9.327 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.620 -5.174 10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.603 -7.014 10.535 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.598 -7.944 9.442 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.327 -7.788 10.948 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.489 -6.614 11.963 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.129 -8.261 12.704 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.616 -9.415 11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.160 -10.145 12.786 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.643 -8.512 13.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.275 -9.670 15.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.267 -8.359 14.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.736 -9.942 14.321 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 8.409 11.747 5.287 1.00 0.00 C HETATM 642 O ACE B 45 8.280 12.870 4.841 1.00 0.00 O HETATM 643 CH3 ACE B 45 8.262 11.480 6.787 1.00 0.00 C HETATM 0 H1 ACE B 45 7.449 10.773 6.953 1.00 0.00 H new HETATM 0 H2 ACE B 45 9.191 11.062 7.175 1.00 0.00 H new HETATM 0 H3 ACE B 45 8.042 12.414 7.303 1.00 0.00 H new ATOM 647 N PRO B 46 8.677 10.697 4.560 1.00 0.00 N ATOM 648 CA PRO B 46 8.456 10.761 3.091 1.00 0.00 C ATOM 649 C PRO B 46 7.079 10.195 2.735 1.00 0.00 C ATOM 650 O PRO B 46 6.690 9.141 3.198 1.00 0.00 O ATOM 651 CB PRO B 46 9.564 9.888 2.512 1.00 0.00 C ATOM 652 CG PRO B 46 9.920 8.942 3.610 1.00 0.00 C ATOM 653 CD PRO B 46 9.657 9.658 4.907 1.00 0.00 C ATOM 0 HA PRO B 46 8.481 11.779 2.703 1.00 0.00 H new ATOM 0 HB2 PRO B 46 9.223 9.354 1.625 1.00 0.00 H new ATOM 0 HB3 PRO B 46 10.424 10.487 2.213 1.00 0.00 H new ATOM 0 HG2 PRO B 46 9.324 8.032 3.544 1.00 0.00 H new ATOM 0 HG3 PRO B 46 10.966 8.644 3.539 1.00 0.00 H new ATOM 0 HD2 PRO B 46 9.264 8.978 5.663 1.00 0.00 H new ATOM 0 HD3 PRO B 46 10.570 10.093 5.313 1.00 0.00 H new ATOM 661 N LEU B 47 6.337 10.888 1.914 1.00 0.00 N ATOM 662 CA LEU B 47 4.985 10.391 1.527 1.00 0.00 C ATOM 663 C LEU B 47 4.368 11.314 0.464 1.00 0.00 C ATOM 664 O LEU B 47 4.188 12.491 0.707 1.00 0.00 O ATOM 665 CB LEU B 47 4.165 10.439 2.818 1.00 0.00 C ATOM 666 CG LEU B 47 2.932 9.545 2.675 1.00 0.00 C ATOM 667 CD1 LEU B 47 2.273 9.360 4.042 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.938 10.198 1.712 1.00 0.00 C ATOM 0 H LEU B 47 6.609 11.777 1.494 1.00 0.00 H new ATOM 0 HA LEU B 47 5.017 9.389 1.100 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.773 10.106 3.659 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.861 11.464 3.030 1.00 0.00 H new ATOM 0 HG LEU B 47 3.232 8.573 2.284 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.395 8.723 3.939 1.00 0.00 H new ATOM 0 HD12 LEU B 47 2.981 8.894 4.727 1.00 0.00 H new ATOM 0 HD13 LEU B 47 1.973 10.331 4.436 1.00 0.00 H new ATOM 0 HD21 LEU B 47 1.059 9.562 1.609 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.638 11.170 2.103 1.00 0.00 H new ATOM 0 HD23 LEU B 47 2.408 10.328 0.737 1.00 0.00 H new ATOM 680 N PRO B 48 4.063 10.758 -0.686 1.00 0.00 N ATOM 681 CA PRO B 48 3.464 11.568 -1.779 1.00 0.00 C ATOM 682 C PRO B 48 2.009 11.930 -1.443 1.00 0.00 C ATOM 683 O PRO B 48 1.271 11.104 -0.945 1.00 0.00 O ATOM 684 CB PRO B 48 3.529 10.643 -2.989 1.00 0.00 C ATOM 685 CG PRO B 48 3.557 9.261 -2.420 1.00 0.00 C ATOM 686 CD PRO B 48 4.239 9.351 -1.079 1.00 0.00 C ATOM 0 HA PRO B 48 3.981 12.513 -1.944 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.666 10.784 -3.640 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.417 10.841 -3.589 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.546 8.867 -2.313 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.095 8.582 -3.082 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.786 8.674 -0.354 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.294 9.085 -1.148 1.00 0.00 H new ATOM 694 N PRO B 49 1.638 13.155 -1.728 1.00 0.00 N ATOM 695 CA PRO B 49 0.253 13.607 -1.445 1.00 0.00 C ATOM 696 C PRO B 49 -0.726 12.998 -2.454 1.00 0.00 C ATOM 697 O PRO B 49 -0.328 12.424 -3.449 1.00 0.00 O ATOM 698 CB PRO B 49 0.326 15.121 -1.611 1.00 0.00 C ATOM 699 CG PRO B 49 1.480 15.356 -2.535 1.00 0.00 C ATOM 700 CD PRO B 49 2.453 14.224 -2.327 1.00 0.00 C ATOM 0 HA PRO B 49 -0.099 13.307 -0.458 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.600 15.517 -2.028 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.481 15.616 -0.652 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.143 15.389 -3.571 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.954 16.315 -2.323 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.900 13.904 -3.268 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.271 14.517 -1.669 1.00 0.00 H new ATOM 708 N TYR B 50 -2.001 13.117 -2.205 1.00 0.00 N ATOM 709 CA TYR B 50 -3.003 12.547 -3.151 1.00 0.00 C ATOM 710 C TYR B 50 -4.394 13.108 -2.849 1.00 0.00 C ATOM 711 O TYR B 50 -4.752 13.158 -1.683 1.00 0.00 O ATOM 712 CB TYR B 50 -2.968 11.038 -2.905 1.00 0.00 C ATOM 713 CG TYR B 50 -3.755 10.334 -3.986 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.559 10.675 -5.329 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.679 9.340 -3.643 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.288 10.022 -6.330 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.408 8.687 -4.644 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.213 9.027 -5.988 1.00 0.00 C ATOM 719 OH TYR B 50 -5.930 8.384 -6.975 1.00 0.00 O ATOM 720 OXT TYR B 50 -5.079 13.479 -3.788 1.00 0.00 O ATOM 0 H TYR B 50 -2.393 13.584 -1.387 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.779 12.796 -4.188 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -1.937 10.683 -2.901 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -3.388 10.808 -1.926 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -2.846 11.442 -5.593 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -4.829 9.077 -2.606 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -4.137 10.285 -7.366 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -6.121 7.920 -4.379 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.644 7.448 -7.030 1.00 0.00 H new TER 730 TYR B 50