USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 295 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 LYS NZ :NH3+ -115:sc= -0.406! (180deg=-5.73!) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0.87 USER MOD Set 2.1: A 14 TYR OH : rot 61:sc= 2.75 USER MOD Set 2.2: A 16 SER OG : rot -80:sc= 1.12 USER MOD Single : A 1 ASP N :NH3+ -118:sc= 1.11 (180deg=-0.32) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 65:sc= 0.704! USER MOD Single : A 13 ASN : amide:sc= -0.546 K(o=-0.55,f=-4.9!) USER MOD Single : A 15 THR OG1 : rot -90:sc= 0.844 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.06 F(o=-4.3!,f=-1.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HE2:sc= -2.92 K(o=-2.9,f=-3.9!) USER MOD Single : A 34 SER OG : rot 122:sc= 0.298 USER MOD Single : A 37 ASN : amide:sc= -1.65! C(o=-1.7!,f=-5.3!) USER MOD Single : A 39 ASN :FLIP amide:sc= -2.62! C(o=-3.6!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.057 -0.772 -0.177 1.00 0.00 N ATOM 2 CA ASP A 1 1.226 -0.548 -0.893 1.00 0.00 C ATOM 3 C ASP A 1 1.811 -1.894 -1.288 1.00 0.00 C ATOM 4 O ASP A 1 1.559 -2.904 -0.656 1.00 0.00 O ATOM 5 CB ASP A 1 2.265 0.165 -0.017 1.00 0.00 C ATOM 6 CG ASP A 1 2.279 -0.472 1.378 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.262 -0.307 2.026 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.275 -1.081 1.703 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.834 -0.334 -0.712 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.231 -1.793 -0.087 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.005 -0.345 0.770 1.00 0.00 H new ATOM 0 HA ASP A 1 1.009 0.077 -1.759 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.253 0.091 -0.472 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.027 1.226 0.058 1.00 0.00 H new ATOM 15 N LYS A 2 2.576 -1.840 -2.346 1.00 0.00 N ATOM 16 CA LYS A 2 3.238 -3.037 -2.903 1.00 0.00 C ATOM 17 C LYS A 2 4.684 -2.690 -3.226 1.00 0.00 C ATOM 18 O LYS A 2 4.945 -1.736 -3.941 1.00 0.00 O ATOM 19 CB LYS A 2 2.491 -3.438 -4.164 1.00 0.00 C ATOM 20 CG LYS A 2 1.740 -4.795 -4.019 1.00 0.00 C ATOM 21 CD LYS A 2 0.913 -4.883 -2.721 1.00 0.00 C ATOM 22 CE LYS A 2 0.139 -6.202 -2.713 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.531 -6.356 -1.387 1.00 0.00 N ATOM 0 H LYS A 2 2.770 -0.980 -2.859 1.00 0.00 H new ATOM 0 HA LYS A 2 3.227 -3.864 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.774 -2.657 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.197 -3.506 -4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.080 -4.933 -4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.464 -5.610 -4.040 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.569 -4.826 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.223 -4.041 -2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.601 -6.211 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.815 -7.038 -2.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.062 -7.250 -1.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.187 -6.363 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.185 -5.562 -1.234 1.00 0.00 H new ATOM 37 N LEU A 3 5.560 -3.497 -2.696 1.00 0.00 N ATOM 38 CA LEU A 3 7.004 -3.265 -2.930 1.00 0.00 C ATOM 39 C LEU A 3 7.372 -3.912 -4.269 1.00 0.00 C ATOM 40 O LEU A 3 6.627 -4.714 -4.806 1.00 0.00 O ATOM 41 CB LEU A 3 7.768 -3.892 -1.712 1.00 0.00 C ATOM 42 CG LEU A 3 9.276 -3.466 -1.559 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.245 -4.307 -2.356 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.455 -1.993 -1.831 1.00 0.00 C ATOM 0 H LEU A 3 5.335 -4.304 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 3 7.271 -2.210 -2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.239 -3.623 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.723 -4.978 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 3 9.532 -3.659 -0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.260 -3.945 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.174 -5.346 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.001 -4.237 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.506 -1.727 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.131 -1.769 -2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.857 -1.417 -1.124 1.00 0.00 H new ATOM 56 N ILE A 4 8.506 -3.505 -4.756 1.00 0.00 N ATOM 57 CA ILE A 4 9.024 -4.037 -6.038 1.00 0.00 C ATOM 58 C ILE A 4 10.515 -4.334 -5.915 1.00 0.00 C ATOM 59 O ILE A 4 10.955 -5.353 -6.416 1.00 0.00 O ATOM 60 CB ILE A 4 8.752 -3.025 -7.189 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.145 -1.576 -6.788 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.294 -3.141 -7.568 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.640 -0.626 -7.849 1.00 0.00 C ATOM 0 H ILE A 4 9.106 -2.812 -4.309 1.00 0.00 H new ATOM 0 HA ILE A 4 8.507 -4.967 -6.274 1.00 0.00 H new ATOM 0 HB ILE A 4 9.373 -3.263 -8.052 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.716 -1.323 -5.819 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.227 -1.492 -6.689 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.071 -2.442 -8.375 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.084 -4.158 -7.900 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.673 -2.907 -6.703 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.909 0.396 -7.580 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.091 -0.880 -8.809 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.556 -0.708 -7.924 1.00 0.00 H new ATOM 75 N GLY A 5 11.227 -3.460 -5.244 1.00 0.00 N ATOM 76 CA GLY A 5 12.688 -3.660 -5.074 1.00 0.00 C ATOM 77 C GLY A 5 13.339 -2.385 -4.531 1.00 0.00 C ATOM 78 O GLY A 5 12.662 -1.497 -4.033 1.00 0.00 O ATOM 0 H GLY A 5 10.852 -2.617 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.871 -4.489 -4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.139 -3.928 -6.029 1.00 0.00 H new ATOM 82 N SER A 6 14.644 -2.349 -4.670 1.00 0.00 N ATOM 83 CA SER A 6 15.419 -1.176 -4.180 1.00 0.00 C ATOM 84 C SER A 6 15.533 -0.149 -5.295 1.00 0.00 C ATOM 85 O SER A 6 15.162 -0.395 -6.426 1.00 0.00 O ATOM 86 CB SER A 6 16.864 -1.587 -3.746 1.00 0.00 C ATOM 87 OG SER A 6 17.578 -0.386 -3.433 1.00 0.00 O ATOM 0 H SER A 6 15.202 -3.085 -5.103 1.00 0.00 H new ATOM 0 HA SER A 6 14.894 -0.764 -3.318 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.831 -2.249 -2.881 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.364 -2.133 -4.546 1.00 0.00 H new ATOM 0 HG SER A 6 17.171 0.042 -2.651 1.00 0.00 H new ATOM 93 N CYS A 7 16.054 0.988 -4.918 1.00 0.00 N ATOM 94 CA CYS A 7 16.242 2.103 -5.872 1.00 0.00 C ATOM 95 C CYS A 7 17.618 2.728 -5.606 1.00 0.00 C ATOM 96 O CYS A 7 17.772 3.935 -5.587 1.00 0.00 O ATOM 97 CB CYS A 7 15.107 3.159 -5.676 1.00 0.00 C ATOM 98 SG CYS A 7 15.197 4.612 -6.755 1.00 0.00 S ATOM 0 H CYS A 7 16.362 1.188 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 7 16.195 1.744 -6.900 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.147 2.668 -5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.124 3.496 -4.640 1.00 0.00 H new ATOM 103 N VAL A 8 18.580 1.861 -5.382 1.00 0.00 N ATOM 104 CA VAL A 8 19.977 2.330 -5.124 1.00 0.00 C ATOM 105 C VAL A 8 20.898 1.820 -6.233 1.00 0.00 C ATOM 106 O VAL A 8 20.964 0.629 -6.473 1.00 0.00 O ATOM 107 CB VAL A 8 20.477 1.786 -3.756 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.932 2.119 -3.520 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.678 2.416 -2.649 1.00 0.00 C ATOM 0 H VAL A 8 18.455 0.849 -5.367 1.00 0.00 H new ATOM 0 HA VAL A 8 19.988 3.420 -5.104 1.00 0.00 H new ATOM 0 HB VAL A 8 20.357 0.703 -3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.244 1.722 -2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.539 1.674 -4.308 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.063 3.201 -3.527 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.026 2.037 -1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.804 3.498 -2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.624 2.170 -2.776 1.00 0.00 H new ATOM 119 N TRP A 9 21.587 2.741 -6.855 1.00 0.00 N ATOM 120 CA TRP A 9 22.518 2.367 -7.952 1.00 0.00 C ATOM 121 C TRP A 9 23.785 1.790 -7.301 1.00 0.00 C ATOM 122 O TRP A 9 24.874 2.315 -7.438 1.00 0.00 O ATOM 123 CB TRP A 9 22.839 3.639 -8.807 1.00 0.00 C ATOM 124 CG TRP A 9 22.557 3.342 -10.291 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.568 3.918 -11.033 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.243 2.474 -11.067 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.723 3.356 -12.218 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.701 2.473 -12.345 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.328 1.646 -10.779 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.228 1.654 -13.337 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.859 0.825 -11.770 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.310 0.828 -13.049 1.00 0.00 C ATOM 0 H TRP A 9 21.542 3.739 -6.647 1.00 0.00 H new ATOM 0 HA TRP A 9 22.082 1.622 -8.618 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.231 4.479 -8.471 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.882 3.926 -8.674 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.838 4.653 -10.727 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.115 3.592 -13.002 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.756 1.642 -9.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 22.799 1.659 -14.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.699 0.184 -11.546 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.723 0.190 -13.817 1.00 0.00 H new ATOM 143 N GLY A 10 23.584 0.696 -6.611 1.00 0.00 N ATOM 144 CA GLY A 10 24.688 -0.001 -5.908 1.00 0.00 C ATOM 145 C GLY A 10 24.166 -0.773 -4.699 1.00 0.00 C ATOM 146 O GLY A 10 24.586 -0.535 -3.581 1.00 0.00 O ATOM 0 H GLY A 10 22.673 0.250 -6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.186 -0.686 -6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.434 0.725 -5.586 1.00 0.00 H new ATOM 150 N ALA A 11 23.261 -1.679 -4.970 1.00 0.00 N ATOM 151 CA ALA A 11 22.656 -2.516 -3.900 1.00 0.00 C ATOM 152 C ALA A 11 22.026 -3.760 -4.534 1.00 0.00 C ATOM 153 O ALA A 11 22.053 -3.936 -5.739 1.00 0.00 O ATOM 154 CB ALA A 11 21.588 -1.720 -3.190 1.00 0.00 C ATOM 0 H ALA A 11 22.912 -1.874 -5.908 1.00 0.00 H new ATOM 0 HA ALA A 11 23.423 -2.816 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.142 -2.330 -2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.032 -0.828 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.818 -1.427 -3.904 1.00 0.00 H new ATOM 160 N VAL A 12 21.460 -4.566 -3.673 1.00 0.00 N ATOM 161 CA VAL A 12 20.802 -5.823 -4.114 1.00 0.00 C ATOM 162 C VAL A 12 19.382 -5.459 -4.556 1.00 0.00 C ATOM 163 O VAL A 12 18.888 -4.382 -4.266 1.00 0.00 O ATOM 164 CB VAL A 12 20.756 -6.856 -2.925 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.931 -8.266 -3.440 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.793 -6.566 -1.865 1.00 0.00 C ATOM 0 H VAL A 12 21.428 -4.399 -2.667 1.00 0.00 H new ATOM 0 HA VAL A 12 21.354 -6.283 -4.934 1.00 0.00 H new ATOM 0 HB VAL A 12 19.775 -6.755 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.897 -8.965 -2.605 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.130 -8.499 -4.142 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.893 -8.352 -3.946 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.717 -7.307 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.788 -6.609 -2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.623 -5.572 -1.452 1.00 0.00 H new ATOM 176 N ASN A 13 18.776 -6.395 -5.241 1.00 0.00 N ATOM 177 CA ASN A 13 17.399 -6.227 -5.772 1.00 0.00 C ATOM 178 C ASN A 13 17.252 -4.796 -6.340 1.00 0.00 C ATOM 179 O ASN A 13 16.183 -4.218 -6.323 1.00 0.00 O ATOM 180 CB ASN A 13 16.430 -6.532 -4.610 1.00 0.00 C ATOM 181 CG ASN A 13 16.741 -7.928 -3.997 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.802 -8.164 -3.455 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.869 -8.893 -4.051 1.00 0.00 N ATOM 0 H ASN A 13 19.198 -7.298 -5.459 1.00 0.00 H new ATOM 0 HA ASN A 13 17.173 -6.907 -6.594 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.519 -5.763 -3.843 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.401 -6.507 -4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.090 -9.803 -3.647 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.965 -8.739 -4.497 1.00 0.00 H new ATOM 190 N TYR A 14 18.370 -4.300 -6.823 1.00 0.00 N ATOM 191 CA TYR A 14 18.430 -2.944 -7.416 1.00 0.00 C ATOM 192 C TYR A 14 17.579 -2.909 -8.683 1.00 0.00 C ATOM 193 O TYR A 14 17.664 -3.807 -9.504 1.00 0.00 O ATOM 194 CB TYR A 14 19.917 -2.615 -7.738 1.00 0.00 C ATOM 195 CG TYR A 14 20.015 -1.646 -8.935 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.759 -0.304 -8.786 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.348 -2.120 -10.191 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.831 0.553 -9.857 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.419 -1.263 -11.271 1.00 0.00 C ATOM 200 CZ TYR A 14 20.159 0.076 -11.103 1.00 0.00 C ATOM 201 OH TYR A 14 20.200 0.939 -12.176 1.00 0.00 O ATOM 0 H TYR A 14 19.259 -4.800 -6.826 1.00 0.00 H new ATOM 0 HA TYR A 14 18.040 -2.200 -6.721 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.394 -2.171 -6.864 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.457 -3.534 -7.963 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.497 0.083 -7.812 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.555 -3.171 -10.328 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.629 1.605 -9.719 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.679 -1.645 -12.247 1.00 0.00 H new ATOM 0 HH TYR A 14 20.879 1.628 -12.016 1.00 0.00 H new ATOM 211 N THR A 15 16.796 -1.872 -8.797 1.00 0.00 N ATOM 212 CA THR A 15 15.907 -1.691 -9.974 1.00 0.00 C ATOM 213 C THR A 15 16.397 -0.509 -10.811 1.00 0.00 C ATOM 214 O THR A 15 17.353 0.158 -10.467 1.00 0.00 O ATOM 215 CB THR A 15 14.467 -1.494 -9.384 1.00 0.00 C ATOM 216 OG1 THR A 15 14.041 -2.810 -9.046 1.00 0.00 O ATOM 217 CG2 THR A 15 13.381 -0.861 -10.222 1.00 0.00 C ATOM 0 H THR A 15 16.736 -1.125 -8.105 1.00 0.00 H new ATOM 0 HA THR A 15 15.906 -2.543 -10.654 1.00 0.00 H new ATOM 0 HB THR A 15 14.583 -0.765 -8.582 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.583 -3.213 -9.813 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.458 -0.810 -9.644 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.684 0.145 -10.511 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.216 -1.461 -11.117 1.00 0.00 H new ATOM 225 N SER A 16 15.713 -0.296 -11.901 1.00 0.00 N ATOM 226 CA SER A 16 16.081 0.824 -12.801 1.00 0.00 C ATOM 227 C SER A 16 14.808 1.451 -13.375 1.00 0.00 C ATOM 228 O SER A 16 14.618 2.651 -13.318 1.00 0.00 O ATOM 229 CB SER A 16 17.006 0.254 -13.901 1.00 0.00 C ATOM 230 OG SER A 16 18.004 -0.472 -13.179 1.00 0.00 O ATOM 0 H SER A 16 14.914 -0.852 -12.205 1.00 0.00 H new ATOM 0 HA SER A 16 16.613 1.614 -12.271 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.459 -0.395 -14.585 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.448 1.049 -14.501 1.00 0.00 H new ATOM 0 HG SER A 16 18.676 0.152 -12.833 1.00 0.00 H new ATOM 236 N ASP A 17 13.966 0.612 -13.904 1.00 0.00 N ATOM 237 CA ASP A 17 12.691 1.064 -14.505 1.00 0.00 C ATOM 238 C ASP A 17 11.564 0.760 -13.527 1.00 0.00 C ATOM 239 O ASP A 17 10.747 -0.096 -13.771 1.00 0.00 O ATOM 240 CB ASP A 17 12.534 0.311 -15.872 1.00 0.00 C ATOM 241 CG ASP A 17 12.569 -1.222 -15.694 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.546 -1.681 -15.121 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.621 -1.849 -16.139 1.00 0.00 O ATOM 0 H ASP A 17 14.116 -0.396 -13.944 1.00 0.00 H new ATOM 0 HA ASP A 17 12.668 2.137 -14.697 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.593 0.600 -16.340 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.333 0.616 -16.548 1.00 0.00 H new ATOM 248 N CYS A 18 11.552 1.472 -12.422 1.00 0.00 N ATOM 249 CA CYS A 18 10.499 1.270 -11.384 1.00 0.00 C ATOM 250 C CYS A 18 9.165 1.090 -12.106 1.00 0.00 C ATOM 251 O CYS A 18 8.632 -0.004 -12.116 1.00 0.00 O ATOM 252 CB CYS A 18 10.574 2.502 -10.451 1.00 0.00 C ATOM 253 SG CYS A 18 9.737 2.528 -8.844 1.00 0.00 S ATOM 0 H CYS A 18 12.238 2.193 -12.197 1.00 0.00 H new ATOM 0 HA CYS A 18 10.629 0.381 -10.767 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.631 2.691 -10.260 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.196 3.352 -11.019 1.00 0.00 H new ATOM 258 N ASN A 19 8.652 2.146 -12.689 1.00 0.00 N ATOM 259 CA ASN A 19 7.361 2.069 -13.435 1.00 0.00 C ATOM 260 C ASN A 19 7.287 0.744 -14.202 1.00 0.00 C ATOM 261 O ASN A 19 6.238 0.152 -14.341 1.00 0.00 O ATOM 262 CB ASN A 19 7.274 3.188 -14.444 1.00 0.00 C ATOM 263 CG ASN A 19 5.838 3.256 -14.956 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.349 2.283 -15.650 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 5.122 4.204 -14.730 1.00 0.00 N flip ATOM 0 H ASN A 19 9.081 3.071 -12.678 1.00 0.00 H new ATOM 0 HA ASN A 19 6.546 2.146 -12.716 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.560 4.135 -13.987 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.964 3.011 -15.269 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.474 4.991 -14.185 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.166 4.217 -15.084 1.00 0.00 H new ATOM 272 N GLY A 20 8.424 0.337 -14.684 1.00 0.00 N ATOM 273 CA GLY A 20 8.540 -0.932 -15.458 1.00 0.00 C ATOM 274 C GLY A 20 8.309 -2.126 -14.536 1.00 0.00 C ATOM 275 O GLY A 20 7.436 -2.934 -14.769 1.00 0.00 O ATOM 0 H GLY A 20 9.303 0.843 -14.572 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.812 -0.941 -16.269 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.527 -1.000 -15.915 1.00 0.00 H new ATOM 279 N GLU A 21 9.094 -2.203 -13.512 1.00 0.00 N ATOM 280 CA GLU A 21 9.036 -3.274 -12.486 1.00 0.00 C ATOM 281 C GLU A 21 7.602 -3.345 -11.937 1.00 0.00 C ATOM 282 O GLU A 21 7.084 -4.399 -11.629 1.00 0.00 O ATOM 283 CB GLU A 21 10.055 -2.839 -11.442 1.00 0.00 C ATOM 284 CG GLU A 21 10.459 -3.863 -10.379 1.00 0.00 C ATOM 285 CD GLU A 21 11.474 -4.877 -10.925 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.621 -4.470 -10.850 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.052 -5.945 -11.357 1.00 0.00 O ATOM 0 H GLU A 21 9.827 -1.517 -13.332 1.00 0.00 H new ATOM 0 HA GLU A 21 9.270 -4.274 -12.852 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.958 -2.523 -11.965 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.659 -1.962 -10.931 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.887 -3.346 -9.520 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.573 -4.390 -10.025 1.00 0.00 H new ATOM 294 N CYS A 22 6.987 -2.202 -11.836 1.00 0.00 N ATOM 295 CA CYS A 22 5.603 -2.121 -11.312 1.00 0.00 C ATOM 296 C CYS A 22 4.647 -2.607 -12.379 1.00 0.00 C ATOM 297 O CYS A 22 3.739 -3.351 -12.069 1.00 0.00 O ATOM 298 CB CYS A 22 5.261 -0.670 -10.908 1.00 0.00 C ATOM 299 SG CYS A 22 5.679 -0.153 -9.222 1.00 0.00 S ATOM 0 H CYS A 22 7.395 -1.305 -12.100 1.00 0.00 H new ATOM 0 HA CYS A 22 5.513 -2.748 -10.425 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.768 0.001 -11.601 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.190 -0.525 -11.049 1.00 0.00 H new ATOM 304 N LEU A 23 4.858 -2.172 -13.596 1.00 0.00 N ATOM 305 CA LEU A 23 4.004 -2.583 -14.725 1.00 0.00 C ATOM 306 C LEU A 23 4.161 -4.089 -14.920 1.00 0.00 C ATOM 307 O LEU A 23 3.238 -4.756 -15.347 1.00 0.00 O ATOM 308 CB LEU A 23 4.458 -1.864 -15.988 1.00 0.00 C ATOM 309 CG LEU A 23 3.870 -0.441 -16.172 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.495 0.145 -17.416 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.375 -0.493 -16.383 1.00 0.00 C ATOM 0 H LEU A 23 5.611 -1.532 -13.849 1.00 0.00 H new ATOM 0 HA LEU A 23 2.963 -2.333 -14.522 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.546 -1.794 -15.979 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.185 -2.469 -16.852 1.00 0.00 H new ATOM 0 HG LEU A 23 4.077 0.153 -15.282 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.105 1.150 -17.580 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.577 0.191 -17.292 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.254 -0.482 -18.274 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.990 0.519 -16.509 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.154 -1.079 -17.275 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.901 -0.956 -15.517 1.00 0.00 H new ATOM 323 N LEU A 24 5.341 -4.573 -14.598 1.00 0.00 N ATOM 324 CA LEU A 24 5.646 -6.018 -14.732 1.00 0.00 C ATOM 325 C LEU A 24 4.770 -6.824 -13.770 1.00 0.00 C ATOM 326 O LEU A 24 4.463 -7.974 -14.002 1.00 0.00 O ATOM 327 CB LEU A 24 7.137 -6.194 -14.418 1.00 0.00 C ATOM 328 CG LEU A 24 7.941 -6.583 -15.676 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.407 -6.617 -15.321 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.538 -7.953 -16.174 1.00 0.00 C ATOM 0 H LEU A 24 6.113 -4.009 -14.242 1.00 0.00 H new ATOM 0 HA LEU A 24 5.435 -6.381 -15.738 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.534 -5.267 -14.004 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.260 -6.962 -13.655 1.00 0.00 H new ATOM 0 HG LEU A 24 7.742 -5.850 -16.458 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.988 -6.891 -16.201 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.720 -5.633 -14.971 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.574 -7.352 -14.533 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.119 -8.203 -17.061 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.727 -8.693 -15.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.477 -7.952 -16.424 1.00 0.00 H new ATOM 342 N ARG A 25 4.431 -6.174 -12.703 1.00 0.00 N ATOM 343 CA ARG A 25 3.567 -6.769 -11.641 1.00 0.00 C ATOM 344 C ARG A 25 2.111 -6.300 -11.803 1.00 0.00 C ATOM 345 O ARG A 25 1.274 -6.588 -10.967 1.00 0.00 O ATOM 346 CB ARG A 25 4.172 -6.339 -10.253 1.00 0.00 C ATOM 347 CG ARG A 25 5.306 -7.334 -9.801 1.00 0.00 C ATOM 348 CD ARG A 25 6.319 -6.666 -8.809 1.00 0.00 C ATOM 349 NE ARG A 25 7.249 -5.857 -9.638 1.00 0.00 N ATOM 350 CZ ARG A 25 8.399 -6.303 -10.063 1.00 0.00 C ATOM 351 NH1 ARG A 25 9.363 -6.610 -9.247 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.517 -6.398 -11.345 1.00 0.00 N ATOM 0 H ARG A 25 4.726 -5.217 -12.510 1.00 0.00 H new ATOM 0 HA ARG A 25 3.548 -7.856 -11.713 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.576 -5.329 -10.325 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.384 -6.314 -9.501 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.855 -8.205 -9.325 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.843 -7.693 -10.679 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.798 -6.038 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.862 -7.422 -8.242 1.00 0.00 H new ATOM 0 HE ARG A 25 6.975 -4.907 -9.887 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.232 -6.505 -8.241 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.250 -6.956 -9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.740 -6.132 -11.950 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.387 -6.739 -11.753 1.00 0.00 H new ATOM 366 N GLY A 26 1.860 -5.595 -12.881 1.00 0.00 N ATOM 367 CA GLY A 26 0.487 -5.082 -13.154 1.00 0.00 C ATOM 368 C GLY A 26 0.103 -4.011 -12.137 1.00 0.00 C ATOM 369 O GLY A 26 -1.059 -3.679 -11.988 1.00 0.00 O ATOM 0 H GLY A 26 2.556 -5.353 -13.587 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.441 -4.668 -14.161 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.229 -5.903 -13.114 1.00 0.00 H new ATOM 373 N TYR A 27 1.101 -3.488 -11.479 1.00 0.00 N ATOM 374 CA TYR A 27 0.863 -2.445 -10.463 1.00 0.00 C ATOM 375 C TYR A 27 0.747 -1.080 -11.136 1.00 0.00 C ATOM 376 O TYR A 27 0.941 -0.948 -12.334 1.00 0.00 O ATOM 377 CB TYR A 27 2.036 -2.551 -9.448 1.00 0.00 C ATOM 378 CG TYR A 27 1.889 -3.833 -8.567 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.783 -4.675 -8.623 1.00 0.00 C ATOM 380 CD2 TYR A 27 2.888 -4.160 -7.669 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.687 -5.785 -7.813 1.00 0.00 C ATOM 382 CE2 TYR A 27 2.791 -5.273 -6.859 1.00 0.00 C ATOM 383 CZ TYR A 27 1.687 -6.095 -6.921 1.00 0.00 C ATOM 384 OH TYR A 27 1.569 -7.193 -6.087 1.00 0.00 O ATOM 0 H TYR A 27 2.079 -3.747 -11.609 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.078 -2.579 -9.929 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.985 -2.578 -9.983 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.054 -1.666 -8.812 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.016 -4.454 -9.315 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.763 -3.531 -7.600 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.184 -6.420 -7.879 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.589 -5.502 -6.169 1.00 0.00 H new ATOM 0 HH TYR A 27 2.368 -7.263 -5.523 1.00 0.00 H new ATOM 394 N LYS A 28 0.422 -0.106 -10.327 1.00 0.00 N ATOM 395 CA LYS A 28 0.265 1.264 -10.858 1.00 0.00 C ATOM 396 C LYS A 28 1.612 1.962 -10.857 1.00 0.00 C ATOM 397 O LYS A 28 2.467 1.651 -10.050 1.00 0.00 O ATOM 398 CB LYS A 28 -0.727 2.060 -9.981 1.00 0.00 C ATOM 399 CG LYS A 28 -2.123 1.358 -9.902 1.00 0.00 C ATOM 400 CD LYS A 28 -2.272 0.463 -8.623 1.00 0.00 C ATOM 401 CE LYS A 28 -3.502 0.981 -7.812 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.798 0.160 -6.591 1.00 0.00 N ATOM 0 H LYS A 28 0.260 -0.207 -9.325 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.121 1.211 -11.876 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.318 2.170 -8.977 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.847 3.064 -10.388 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.908 2.115 -9.906 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.268 0.744 -10.791 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.412 -0.581 -8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.368 0.512 -8.016 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.322 2.013 -7.512 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.379 0.986 -8.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.723 -0.303 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.060 -0.563 -6.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.817 0.777 -5.754 1.00 0.00 H new ATOM 416 N GLY A 29 1.733 2.885 -11.781 1.00 0.00 N ATOM 417 CA GLY A 29 2.974 3.689 -11.944 1.00 0.00 C ATOM 418 C GLY A 29 3.678 3.862 -10.602 1.00 0.00 C ATOM 419 O GLY A 29 3.233 4.647 -9.785 1.00 0.00 O ATOM 0 H GLY A 29 0.996 3.117 -12.447 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.642 3.198 -12.651 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.730 4.666 -12.362 1.00 0.00 H new ATOM 423 N GLY A 30 4.744 3.122 -10.419 1.00 0.00 N ATOM 424 CA GLY A 30 5.495 3.217 -9.145 1.00 0.00 C ATOM 425 C GLY A 30 6.526 4.328 -9.241 1.00 0.00 C ATOM 426 O GLY A 30 6.627 5.024 -10.235 1.00 0.00 O ATOM 0 H GLY A 30 5.120 2.461 -11.099 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.809 3.414 -8.321 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.987 2.268 -8.930 1.00 0.00 H new ATOM 430 N HIS A 31 7.268 4.455 -8.178 1.00 0.00 N ATOM 431 CA HIS A 31 8.322 5.505 -8.100 1.00 0.00 C ATOM 432 C HIS A 31 9.277 5.196 -6.945 1.00 0.00 C ATOM 433 O HIS A 31 9.041 4.267 -6.186 1.00 0.00 O ATOM 434 CB HIS A 31 7.650 6.872 -7.847 1.00 0.00 C ATOM 435 CG HIS A 31 6.857 6.762 -6.518 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.562 6.633 -6.419 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.316 6.754 -5.194 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.187 6.544 -5.180 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.253 6.619 -4.445 1.00 0.00 N ATOM 0 H HIS A 31 7.188 3.868 -7.348 1.00 0.00 H new ATOM 0 HA HIS A 31 8.882 5.528 -9.035 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.399 7.661 -7.783 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.984 7.130 -8.671 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.925 6.606 -7.215 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.339 6.842 -4.860 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.173 6.429 -4.826 1.00 0.00 H new ATOM 448 N CYS A 32 10.304 6.002 -6.850 1.00 0.00 N ATOM 449 CA CYS A 32 11.286 5.800 -5.767 1.00 0.00 C ATOM 450 C CYS A 32 10.889 6.718 -4.615 1.00 0.00 C ATOM 451 O CYS A 32 10.290 7.765 -4.816 1.00 0.00 O ATOM 452 CB CYS A 32 12.671 6.124 -6.297 1.00 0.00 C ATOM 453 SG CYS A 32 13.361 4.976 -7.510 1.00 0.00 S ATOM 0 H CYS A 32 10.496 6.784 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 32 11.300 4.769 -5.412 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.640 7.117 -6.746 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.356 6.178 -5.451 1.00 0.00 H new ATOM 458 N GLY A 33 11.224 6.264 -3.432 1.00 0.00 N ATOM 459 CA GLY A 33 10.912 7.031 -2.201 1.00 0.00 C ATOM 460 C GLY A 33 11.280 8.500 -2.359 1.00 0.00 C ATOM 461 O GLY A 33 12.236 8.834 -3.038 1.00 0.00 O ATOM 0 H GLY A 33 11.708 5.380 -3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.850 6.942 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.455 6.606 -1.357 1.00 0.00 H new ATOM 465 N SER A 34 10.511 9.334 -1.710 1.00 0.00 N ATOM 466 CA SER A 34 10.753 10.792 -1.780 1.00 0.00 C ATOM 467 C SER A 34 11.646 11.211 -0.619 1.00 0.00 C ATOM 468 O SER A 34 12.795 11.555 -0.817 1.00 0.00 O ATOM 469 CB SER A 34 9.377 11.464 -1.732 1.00 0.00 C ATOM 470 OG SER A 34 8.718 10.777 -0.666 1.00 0.00 O ATOM 0 H SER A 34 9.719 9.057 -1.130 1.00 0.00 H new ATOM 0 HA SER A 34 11.270 11.087 -2.693 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.457 12.533 -1.534 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.841 11.354 -2.675 1.00 0.00 H new ATOM 0 HG SER A 34 8.445 11.422 0.020 1.00 0.00 H new ATOM 476 N PHE A 35 11.095 11.148 0.563 1.00 0.00 N ATOM 477 CA PHE A 35 11.871 11.537 1.774 1.00 0.00 C ATOM 478 C PHE A 35 12.502 10.299 2.414 1.00 0.00 C ATOM 479 O PHE A 35 12.912 10.327 3.559 1.00 0.00 O ATOM 480 CB PHE A 35 10.896 12.250 2.750 1.00 0.00 C ATOM 481 CG PHE A 35 11.661 12.903 3.917 1.00 0.00 C ATOM 482 CD1 PHE A 35 12.583 13.906 3.674 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.442 12.499 5.222 1.00 0.00 C ATOM 484 CE1 PHE A 35 13.271 14.494 4.713 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.130 13.089 6.263 1.00 0.00 C ATOM 486 CZ PHE A 35 13.046 14.086 6.009 1.00 0.00 C ATOM 0 H PHE A 35 10.138 10.843 0.742 1.00 0.00 H new ATOM 0 HA PHE A 35 12.686 12.213 1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.329 13.010 2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.176 11.531 3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 35 12.765 14.231 2.660 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.727 11.716 5.428 1.00 0.00 H new ATOM 0 HE1 PHE A 35 13.988 15.276 4.511 1.00 0.00 H new ATOM 0 HE2 PHE A 35 11.950 12.768 7.278 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.586 14.546 6.823 1.00 0.00 H new ATOM 496 N ALA A 36 12.566 9.245 1.640 1.00 0.00 N ATOM 497 CA ALA A 36 13.151 7.982 2.118 1.00 0.00 C ATOM 498 C ALA A 36 13.414 7.076 0.914 1.00 0.00 C ATOM 499 O ALA A 36 12.960 5.948 0.889 1.00 0.00 O ATOM 500 CB ALA A 36 12.185 7.330 3.080 1.00 0.00 C ATOM 0 H ALA A 36 12.227 9.219 0.678 1.00 0.00 H new ATOM 0 HA ALA A 36 14.093 8.162 2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.608 6.393 3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.006 7.996 3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.243 7.130 2.570 1.00 0.00 H new ATOM 506 N ASN A 37 14.132 7.611 -0.039 1.00 0.00 N ATOM 507 CA ASN A 37 14.475 6.872 -1.272 1.00 0.00 C ATOM 508 C ASN A 37 15.287 5.641 -0.859 1.00 0.00 C ATOM 509 O ASN A 37 15.181 5.162 0.250 1.00 0.00 O ATOM 510 CB ASN A 37 15.258 7.879 -2.179 1.00 0.00 C ATOM 511 CG ASN A 37 15.296 7.410 -3.630 1.00 0.00 C ATOM 512 OD1 ASN A 37 16.119 6.626 -4.037 1.00 0.00 O ATOM 513 ND2 ASN A 37 14.411 7.859 -4.457 1.00 0.00 N ATOM 0 H ASN A 37 14.502 8.561 -0.004 1.00 0.00 H new ATOM 0 HA ASN A 37 13.617 6.507 -1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 37 14.788 8.861 -2.125 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.276 7.992 -1.805 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.418 7.550 -5.429 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.705 8.522 -4.138 1.00 0.00 H new ATOM 520 N VAL A 38 16.075 5.154 -1.765 1.00 0.00 N ATOM 521 CA VAL A 38 16.943 3.956 -1.547 1.00 0.00 C ATOM 522 C VAL A 38 16.102 2.733 -1.917 1.00 0.00 C ATOM 523 O VAL A 38 16.631 1.646 -2.048 1.00 0.00 O ATOM 524 CB VAL A 38 17.464 3.877 -0.018 1.00 0.00 C ATOM 525 CG1 VAL A 38 16.690 2.913 0.856 1.00 0.00 C ATOM 526 CG2 VAL A 38 18.915 3.491 0.106 1.00 0.00 C ATOM 0 H VAL A 38 16.162 5.555 -2.699 1.00 0.00 H new ATOM 0 HA VAL A 38 17.839 4.008 -2.165 1.00 0.00 H new ATOM 0 HB VAL A 38 17.307 4.899 0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 38 17.105 2.922 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 38 15.643 3.215 0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.764 1.907 0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 38 19.194 3.458 1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 38 19.070 2.509 -0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.532 4.226 -0.410 1.00 0.00 H new ATOM 536 N ASN A 39 14.810 2.919 -2.048 1.00 0.00 N ATOM 537 CA ASN A 39 13.903 1.807 -2.425 1.00 0.00 C ATOM 538 C ASN A 39 12.752 2.346 -3.247 1.00 0.00 C ATOM 539 O ASN A 39 12.376 3.503 -3.123 1.00 0.00 O ATOM 540 CB ASN A 39 13.286 1.082 -1.204 1.00 0.00 C ATOM 541 CG ASN A 39 14.227 -0.058 -0.821 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.159 0.135 0.053 1.00 0.00 O flip ATOM 543 ND2 ASN A 39 14.135 -1.158 -1.323 1.00 0.00 N flip ATOM 0 H ASN A 39 14.344 3.815 -1.905 1.00 0.00 H new ATOM 0 HA ASN A 39 14.514 1.096 -2.982 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.162 1.773 -0.370 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.296 0.696 -1.448 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.410 -1.343 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.782 -1.898 -1.052 1.00 0.00 H new ATOM 550 N CYS A 40 12.215 1.467 -4.056 1.00 0.00 N ATOM 551 CA CYS A 40 11.080 1.878 -4.914 1.00 0.00 C ATOM 552 C CYS A 40 9.825 1.238 -4.340 1.00 0.00 C ATOM 553 O CYS A 40 9.904 0.304 -3.564 1.00 0.00 O ATOM 554 CB CYS A 40 11.361 1.421 -6.396 1.00 0.00 C ATOM 555 SG CYS A 40 11.289 2.791 -7.578 1.00 0.00 S ATOM 0 H CYS A 40 12.514 0.497 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 40 10.949 2.960 -4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.345 0.954 -6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.633 0.662 -6.682 1.00 0.00 H new ATOM 560 N TRP A 41 8.706 1.790 -4.722 1.00 0.00 N ATOM 561 CA TRP A 41 7.395 1.271 -4.253 1.00 0.00 C ATOM 562 C TRP A 41 6.368 1.499 -5.347 1.00 0.00 C ATOM 563 O TRP A 41 6.532 2.393 -6.168 1.00 0.00 O ATOM 564 CB TRP A 41 6.913 1.995 -2.974 1.00 0.00 C ATOM 565 CG TRP A 41 7.857 1.647 -1.813 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.099 2.160 -1.601 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.590 0.748 -0.853 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.510 1.531 -0.514 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.671 0.652 0.021 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.449 -0.032 -0.665 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.600 -0.238 1.094 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.386 -0.914 0.404 1.00 0.00 C ATOM 573 CH2 TRP A 41 7.459 -1.019 1.284 1.00 0.00 C ATOM 0 H TRP A 41 8.647 2.592 -5.350 1.00 0.00 H new ATOM 0 HA TRP A 41 7.511 0.212 -4.024 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.897 3.073 -3.135 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.894 1.694 -2.733 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.624 2.904 -2.182 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.427 1.712 -0.106 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.617 0.050 -1.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.430 -0.323 1.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.504 -1.519 0.553 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.409 -1.706 2.116 1.00 0.00 H new ATOM 584 N CYS A 42 5.335 0.690 -5.322 1.00 0.00 N ATOM 585 CA CYS A 42 4.295 0.869 -6.357 1.00 0.00 C ATOM 586 C CYS A 42 3.213 1.750 -5.764 1.00 0.00 C ATOM 587 O CYS A 42 3.116 1.946 -4.564 1.00 0.00 O ATOM 588 CB CYS A 42 3.710 -0.478 -6.817 1.00 0.00 C ATOM 589 SG CYS A 42 4.799 -1.425 -7.913 1.00 0.00 S ATOM 0 H CYS A 42 5.178 -0.060 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 42 4.731 1.333 -7.242 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.483 -1.082 -5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.766 -0.295 -7.331 1.00 0.00 H new ATOM 594 N GLU A 43 2.403 2.255 -6.649 1.00 0.00 N ATOM 595 CA GLU A 43 1.317 3.147 -6.217 1.00 0.00 C ATOM 596 C GLU A 43 0.001 2.423 -6.158 1.00 0.00 C ATOM 597 O GLU A 43 -0.974 2.753 -6.812 1.00 0.00 O ATOM 598 CB GLU A 43 1.299 4.372 -7.171 1.00 0.00 C ATOM 599 CG GLU A 43 2.416 5.348 -6.648 1.00 0.00 C ATOM 600 CD GLU A 43 2.478 6.671 -7.424 1.00 0.00 C ATOM 601 OE1 GLU A 43 1.845 6.801 -8.453 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.204 7.499 -6.901 1.00 0.00 O ATOM 0 H GLU A 43 2.453 2.083 -7.653 1.00 0.00 H new ATOM 0 HA GLU A 43 1.491 3.498 -5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.497 4.068 -8.199 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.323 4.857 -7.164 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.238 5.561 -5.594 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.384 4.850 -6.714 1.00 0.00 H new ATOM 609 N THR A 44 0.047 1.413 -5.321 1.00 0.00 N ATOM 610 CA THR A 44 -1.185 0.629 -5.161 1.00 0.00 C ATOM 611 C THR A 44 -1.939 1.022 -3.883 1.00 0.00 C ATOM 612 O THR A 44 -3.101 1.307 -4.117 1.00 0.00 O ATOM 613 CB THR A 44 -0.873 -0.904 -5.170 1.00 0.00 C ATOM 614 OG1 THR A 44 -2.195 -1.430 -5.152 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.257 -1.460 -3.912 1.00 0.00 C ATOM 616 OXT THR A 44 -1.356 0.992 -2.805 1.00 0.00 O ATOM 0 H THR A 44 0.853 1.118 -4.770 1.00 0.00 H new ATOM 0 HA THR A 44 -1.831 0.854 -6.009 1.00 0.00 H new ATOM 0 HB THR A 44 -0.186 -1.134 -5.984 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.158 -2.409 -5.157 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.085 -2.530 -4.033 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.692 -0.959 -3.720 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.932 -1.294 -3.072 1.00 0.00 H new TER 624 THR A 44