USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 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 NoAdj-H: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.533 USER MOD Set 1.2: A 121 ASN : amide:sc= -2.09! C(o=-2.6!,f=-2.3!) USER MOD Set 2.1: A 80 MET CE :methyl 153:sc= -0.238 (180deg=-1.01) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0.0413 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 162:sc= 1.29 USER MOD Single : A 68 GLN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.277 X(o=-0.28,f=-0.0097) USER MOD Single : A 72 SER OG : rot 180:sc= 0.133 USER MOD Single : A 74 LYS NZ :NH3+ -147:sc= 2.05 (180deg=-0.507) USER MOD Single : A 78 LYS NZ :NH3+ 160:sc= 1.23 (180deg=1.02) USER MOD Single : A 79 CYS SG : rot -17:sc= -0.396 USER MOD Single : A 84 SER OG : rot 92:sc= 1.25 USER MOD Single : A 88 GLN : amide:sc= -0.0576 X(o=-0.058,f=-0.14) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.18 K(o=1.2,f=-0.096) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.232 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.499 USER MOD Single : A 111 TYR OH : rot -125:sc= 0.48 USER MOD Single : A 113 ASN : amide:sc= 1.06 K(o=1.1,f=-7.1!) USER MOD Single : A 123 LYS NZ :NH3+ 169:sc= 1.47 (180deg=1.14) USER MOD Single : A1129 DA2 NH2 :NH3+ -94:sc= -0.509 (180deg=-4.41!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 20.588 -7.697 -4.024 1.00 0.00 N ATOM 2 CA ALA A 65 20.915 -6.332 -4.428 1.00 0.00 C ATOM 3 C ALA A 65 20.250 -5.360 -3.486 1.00 0.00 C ATOM 4 O ALA A 65 19.147 -5.633 -2.998 1.00 0.00 O ATOM 5 CB ALA A 65 20.462 -6.067 -5.854 1.00 0.00 C ATOM 0 HA ALA A 65 21.996 -6.202 -4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 65 20.716 -5.044 -6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 65 20.961 -6.762 -6.529 1.00 0.00 H new ATOM 0 HB3 ALA A 65 19.383 -6.205 -5.925 1.00 0.00 H new ATOM 13 N SER A 66 20.919 -4.256 -3.199 1.00 0.00 N ATOM 14 CA SER A 66 20.391 -3.234 -2.324 1.00 0.00 C ATOM 15 C SER A 66 19.118 -2.633 -2.911 1.00 0.00 C ATOM 16 O SER A 66 19.127 -2.088 -4.027 1.00 0.00 O ATOM 17 CB SER A 66 21.447 -2.166 -2.134 1.00 0.00 C ATOM 18 OG SER A 66 22.667 -2.769 -1.740 1.00 0.00 O ATOM 0 H SER A 66 21.846 -4.047 -3.570 1.00 0.00 H new ATOM 0 HA SER A 66 20.136 -3.672 -1.359 1.00 0.00 H new ATOM 0 HB2 SER A 66 21.587 -1.610 -3.061 1.00 0.00 H new ATOM 0 HB3 SER A 66 21.123 -1.450 -1.379 1.00 0.00 H new ATOM 0 HG SER A 66 23.350 -2.077 -1.619 1.00 0.00 H new ATOM 24 N THR A 67 18.047 -2.772 -2.190 1.00 0.00 N ATOM 25 CA THR A 67 16.767 -2.296 -2.595 1.00 0.00 C ATOM 26 C THR A 67 16.653 -0.800 -2.328 1.00 0.00 C ATOM 27 O THR A 67 16.912 -0.340 -1.216 1.00 0.00 O ATOM 28 CB THR A 67 15.678 -3.029 -1.784 1.00 0.00 C ATOM 29 OG1 THR A 67 15.927 -4.449 -1.829 1.00 0.00 O ATOM 30 CG2 THR A 67 14.290 -2.751 -2.352 1.00 0.00 C ATOM 0 H THR A 67 18.043 -3.233 -1.280 1.00 0.00 H new ATOM 0 HA THR A 67 16.639 -2.483 -3.661 1.00 0.00 H new ATOM 0 HB THR A 67 15.713 -2.667 -0.756 1.00 0.00 H new ATOM 0 HG1 THR A 67 15.436 -4.890 -1.105 1.00 0.00 H new ATOM 0 HG21 THR A 67 13.542 -3.280 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 67 14.090 -1.680 -2.316 1.00 0.00 H new ATOM 0 HG23 THR A 67 14.245 -3.094 -3.386 1.00 0.00 H new ATOM 38 N GLN A 68 16.343 -0.048 -3.340 1.00 0.00 N ATOM 39 CA GLN A 68 16.041 1.336 -3.160 1.00 0.00 C ATOM 40 C GLN A 68 14.601 1.529 -3.574 1.00 0.00 C ATOM 41 O GLN A 68 14.220 1.103 -4.668 1.00 0.00 O ATOM 42 CB GLN A 68 16.971 2.241 -3.975 1.00 0.00 C ATOM 43 CG GLN A 68 16.755 3.730 -3.706 1.00 0.00 C ATOM 44 CD GLN A 68 17.707 4.646 -4.457 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.908 4.198 -4.708 1.00 0.00 O flip ATOM 46 NE2 GLN A 68 17.355 5.772 -4.794 1.00 0.00 N flip ATOM 0 H GLN A 68 16.293 -0.374 -4.305 1.00 0.00 H new ATOM 0 HA GLN A 68 16.192 1.617 -2.118 1.00 0.00 H new ATOM 0 HB2 GLN A 68 18.006 1.985 -3.749 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.819 2.045 -5.036 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.731 3.991 -3.974 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.861 3.913 -2.637 1.00 0.00 H new ATOM 0 HE21 GLN A 68 16.410 6.095 -4.585 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.007 6.385 -5.284 1.00 0.00 H new ATOM 55 N PRO A 69 13.760 2.085 -2.686 1.00 0.00 N ATOM 56 CA PRO A 69 12.348 2.328 -2.973 1.00 0.00 C ATOM 57 C PRO A 69 12.126 3.111 -4.265 1.00 0.00 C ATOM 58 O PRO A 69 12.864 4.061 -4.573 1.00 0.00 O ATOM 59 CB PRO A 69 11.897 3.166 -1.780 1.00 0.00 C ATOM 60 CG PRO A 69 12.765 2.710 -0.678 1.00 0.00 C ATOM 61 CD PRO A 69 14.108 2.493 -1.304 1.00 0.00 C ATOM 0 HA PRO A 69 11.801 1.395 -3.110 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.021 4.232 -1.971 1.00 0.00 H new ATOM 0 HB3 PRO A 69 10.844 3.003 -1.553 1.00 0.00 H new ATOM 0 HG2 PRO A 69 12.816 3.454 0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.385 1.791 -0.231 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.713 3.400 -1.289 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.677 1.722 -0.785 1.00 0.00 H new ATOM 69 N THR A 70 11.139 2.693 -5.029 1.00 0.00 N ATOM 70 CA THR A 70 10.754 3.401 -6.243 1.00 0.00 C ATOM 71 C THR A 70 10.015 4.682 -5.846 1.00 0.00 C ATOM 72 O THR A 70 10.037 5.698 -6.551 1.00 0.00 O ATOM 73 CB THR A 70 9.873 2.505 -7.179 1.00 0.00 C ATOM 74 OG1 THR A 70 9.512 3.201 -8.383 1.00 0.00 O ATOM 75 CG2 THR A 70 8.609 2.045 -6.475 1.00 0.00 C ATOM 0 H THR A 70 10.582 1.861 -4.833 1.00 0.00 H new ATOM 0 HA THR A 70 11.649 3.655 -6.811 1.00 0.00 H new ATOM 0 HB THR A 70 10.476 1.634 -7.437 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.964 2.616 -8.947 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.020 1.426 -7.152 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.875 1.465 -5.591 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.023 2.914 -6.176 1.00 0.00 H new ATOM 83 N HIS A 71 9.407 4.622 -4.697 1.00 0.00 N ATOM 84 CA HIS A 71 8.747 5.715 -4.103 1.00 0.00 C ATOM 85 C HIS A 71 9.075 5.603 -2.639 1.00 0.00 C ATOM 86 O HIS A 71 8.987 4.510 -2.074 1.00 0.00 O ATOM 87 CB HIS A 71 7.226 5.627 -4.342 1.00 0.00 C ATOM 88 CG HIS A 71 6.445 6.849 -3.923 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.482 7.440 -4.697 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.470 7.555 -2.768 1.00 0.00 C ATOM 91 CE1 HIS A 71 4.961 8.452 -4.012 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.528 8.568 -2.829 1.00 0.00 N ATOM 0 H HIS A 71 9.364 3.770 -4.138 1.00 0.00 H new ATOM 0 HA HIS A 71 9.063 6.671 -4.520 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.049 5.447 -5.402 1.00 0.00 H new ATOM 0 HB3 HIS A 71 6.838 4.763 -3.803 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.123 7.359 -1.930 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.175 9.096 -4.378 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.317 9.259 -2.109 1.00 0.00 H new ATOM 100 N SER A 72 9.506 6.670 -2.059 1.00 0.00 N ATOM 101 CA SER A 72 9.880 6.696 -0.684 1.00 0.00 C ATOM 102 C SER A 72 8.655 6.763 0.216 1.00 0.00 C ATOM 103 O SER A 72 7.949 7.765 0.246 1.00 0.00 O ATOM 104 CB SER A 72 10.797 7.881 -0.485 1.00 0.00 C ATOM 105 OG SER A 72 10.359 8.967 -1.307 1.00 0.00 O ATOM 0 H SER A 72 9.611 7.566 -2.535 1.00 0.00 H new ATOM 0 HA SER A 72 10.402 5.779 -0.410 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.798 8.182 0.563 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.821 7.608 -0.739 1.00 0.00 H new ATOM 0 HG SER A 72 10.952 9.736 -1.177 1.00 0.00 H new ATOM 111 N TRP A 73 8.392 5.696 0.910 1.00 0.00 N ATOM 112 CA TRP A 73 7.257 5.623 1.789 1.00 0.00 C ATOM 113 C TRP A 73 7.685 5.505 3.228 1.00 0.00 C ATOM 114 O TRP A 73 8.764 4.972 3.525 1.00 0.00 O ATOM 115 CB TRP A 73 6.354 4.455 1.421 1.00 0.00 C ATOM 116 CG TRP A 73 5.632 4.637 0.130 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.880 4.009 -1.047 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.543 5.524 -0.109 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.000 4.444 -2.003 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.172 5.373 -1.449 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.842 6.431 0.686 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.136 6.090 -2.014 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.815 7.140 0.121 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.474 6.965 -1.215 1.00 0.00 C ATOM 0 H TRP A 73 8.958 4.848 0.884 1.00 0.00 H new ATOM 0 HA TRP A 73 6.697 6.550 1.670 1.00 0.00 H new ATOM 0 HB2 TRP A 73 6.954 3.547 1.366 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.624 4.307 2.217 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.656 3.275 -1.207 1.00 0.00 H new ATOM 0 HE1 TRP A 73 4.970 4.124 -2.971 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.103 6.571 1.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.863 5.960 -3.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.262 7.846 0.723 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.660 7.541 -1.629 1.00 0.00 H new ATOM 135 N LYS A 74 6.859 6.007 4.108 1.00 0.00 N ATOM 136 CA LYS A 74 7.084 5.940 5.526 1.00 0.00 C ATOM 137 C LYS A 74 5.825 5.434 6.216 1.00 0.00 C ATOM 138 O LYS A 74 4.726 5.519 5.660 1.00 0.00 O ATOM 139 CB LYS A 74 7.468 7.306 6.073 1.00 0.00 C ATOM 140 CG LYS A 74 6.458 8.387 5.741 1.00 0.00 C ATOM 141 CD LYS A 74 6.766 9.699 6.419 1.00 0.00 C ATOM 142 CE LYS A 74 6.424 9.663 7.897 1.00 0.00 C ATOM 143 NZ LYS A 74 4.998 9.338 8.127 1.00 0.00 N ATOM 0 H LYS A 74 5.994 6.483 3.853 1.00 0.00 H new ATOM 0 HA LYS A 74 7.906 5.251 5.721 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.577 7.239 7.156 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.441 7.591 5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.434 8.537 4.662 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.464 8.053 6.038 1.00 0.00 H new ATOM 0 HD2 LYS A 74 7.824 9.932 6.296 1.00 0.00 H new ATOM 0 HD3 LYS A 74 6.205 10.499 5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 74 7.050 8.923 8.396 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.653 10.629 8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.662 9.833 8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 4.436 9.640 7.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.893 8.312 8.260 1.00 0.00 H new ATOM 157 N VAL A 75 5.997 4.890 7.389 1.00 0.00 N ATOM 158 CA VAL A 75 4.900 4.377 8.200 1.00 0.00 C ATOM 159 C VAL A 75 3.939 5.510 8.612 1.00 0.00 C ATOM 160 O VAL A 75 4.379 6.647 8.876 1.00 0.00 O ATOM 161 CB VAL A 75 5.448 3.640 9.459 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.330 3.166 10.366 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.306 2.455 9.046 1.00 0.00 C ATOM 0 H VAL A 75 6.913 4.784 7.825 1.00 0.00 H new ATOM 0 HA VAL A 75 4.340 3.663 7.596 1.00 0.00 H new ATOM 0 HB VAL A 75 6.054 4.355 10.015 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.755 2.657 11.232 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.744 4.023 10.700 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.686 2.477 9.820 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.682 1.950 9.936 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.707 1.759 8.460 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.146 2.805 8.446 1.00 0.00 H new ATOM 173 N GLY A 76 2.646 5.216 8.619 1.00 0.00 N ATOM 174 CA GLY A 76 1.659 6.178 9.037 1.00 0.00 C ATOM 175 C GLY A 76 1.342 7.169 7.956 1.00 0.00 C ATOM 176 O GLY A 76 1.039 8.328 8.233 1.00 0.00 O ATOM 0 H GLY A 76 2.264 4.313 8.337 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.747 5.657 9.329 1.00 0.00 H new ATOM 0 HA3 GLY A 76 2.020 6.707 9.919 1.00 0.00 H new ATOM 180 N ASP A 77 1.434 6.733 6.733 1.00 0.00 N ATOM 181 CA ASP A 77 1.144 7.587 5.604 1.00 0.00 C ATOM 182 C ASP A 77 0.067 7.012 4.765 1.00 0.00 C ATOM 183 O ASP A 77 -0.087 5.783 4.692 1.00 0.00 O ATOM 184 CB ASP A 77 2.375 7.837 4.745 1.00 0.00 C ATOM 185 CG ASP A 77 2.944 9.214 4.948 1.00 0.00 C ATOM 186 OD1 ASP A 77 3.360 9.544 6.071 1.00 0.00 O ATOM 187 OD2 ASP A 77 2.987 10.005 3.974 1.00 0.00 O ATOM 0 H ASP A 77 1.710 5.783 6.485 1.00 0.00 H new ATOM 0 HA ASP A 77 0.813 8.541 6.013 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.136 7.094 4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.115 7.705 3.695 1.00 0.00 H new ATOM 192 N LYS A 78 -0.676 7.875 4.133 1.00 0.00 N ATOM 193 CA LYS A 78 -1.701 7.480 3.256 1.00 0.00 C ATOM 194 C LYS A 78 -1.182 7.357 1.872 1.00 0.00 C ATOM 195 O LYS A 78 -0.373 8.170 1.402 1.00 0.00 O ATOM 196 CB LYS A 78 -2.854 8.461 3.303 1.00 0.00 C ATOM 197 CG LYS A 78 -3.724 8.311 4.517 1.00 0.00 C ATOM 198 CD LYS A 78 -4.504 7.007 4.440 1.00 0.00 C ATOM 199 CE LYS A 78 -5.457 6.826 5.598 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.549 7.816 5.584 1.00 0.00 N ATOM 0 H LYS A 78 -0.572 8.885 4.225 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.067 6.505 3.577 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.457 9.476 3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.466 8.332 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.111 8.325 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.413 9.153 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.065 6.979 3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.805 6.171 4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -5.880 5.822 5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.906 6.909 6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.341 7.468 6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.206 8.717 5.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.872 7.962 4.606 1.00 0.00 H new ATOM 214 N CYS A 79 -1.622 6.343 1.244 1.00 0.00 N ATOM 215 CA CYS A 79 -1.251 6.029 -0.080 1.00 0.00 C ATOM 216 C CYS A 79 -2.433 5.372 -0.737 1.00 0.00 C ATOM 217 O CYS A 79 -3.474 5.184 -0.100 1.00 0.00 O ATOM 218 CB CYS A 79 -0.061 5.073 -0.043 1.00 0.00 C ATOM 219 SG CYS A 79 -0.348 3.589 0.951 1.00 0.00 S ATOM 0 H CYS A 79 -2.279 5.678 1.652 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.965 6.921 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.185 4.775 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.806 5.602 0.353 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.363 3.784 1.739 1.00 0.00 H new ATOM 225 N MET A 80 -2.321 5.072 -1.976 1.00 0.00 N ATOM 226 CA MET A 80 -3.334 4.331 -2.629 1.00 0.00 C ATOM 227 C MET A 80 -2.729 3.039 -3.055 1.00 0.00 C ATOM 228 O MET A 80 -1.642 3.020 -3.633 1.00 0.00 O ATOM 229 CB MET A 80 -3.956 5.073 -3.815 1.00 0.00 C ATOM 230 CG MET A 80 -4.524 6.443 -3.467 1.00 0.00 C ATOM 231 SD MET A 80 -5.714 7.034 -4.679 1.00 0.00 S ATOM 232 CE MET A 80 -7.027 5.831 -4.446 1.00 0.00 C ATOM 0 H MET A 80 -1.529 5.331 -2.565 1.00 0.00 H new ATOM 0 HA MET A 80 -4.161 4.169 -1.937 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.200 5.192 -4.591 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.752 4.459 -4.236 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.002 6.395 -2.489 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.707 7.160 -3.387 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.982 6.277 -4.723 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.838 4.960 -5.073 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.059 5.525 -3.400 1.00 0.00 H new ATOM 242 N ALA A 81 -3.391 1.982 -2.751 1.00 0.00 N ATOM 243 CA ALA A 81 -2.893 0.675 -3.018 1.00 0.00 C ATOM 244 C ALA A 81 -3.834 -0.041 -3.926 1.00 0.00 C ATOM 245 O ALA A 81 -5.026 0.256 -3.949 1.00 0.00 O ATOM 246 CB ALA A 81 -2.737 -0.095 -1.725 1.00 0.00 C ATOM 0 H ALA A 81 -4.307 1.997 -2.303 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.918 0.754 -3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.356 -1.093 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.038 0.428 -1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.705 -0.175 -1.230 1.00 0.00 H new ATOM 252 N VAL A 82 -3.308 -0.940 -4.683 1.00 0.00 N ATOM 253 CA VAL A 82 -4.091 -1.748 -5.567 1.00 0.00 C ATOM 254 C VAL A 82 -4.560 -2.964 -4.808 1.00 0.00 C ATOM 255 O VAL A 82 -3.742 -3.737 -4.319 1.00 0.00 O ATOM 256 CB VAL A 82 -3.261 -2.161 -6.813 1.00 0.00 C ATOM 257 CG1 VAL A 82 -4.012 -3.155 -7.687 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.912 -0.925 -7.621 1.00 0.00 C ATOM 0 H VAL A 82 -2.308 -1.142 -4.710 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.951 -1.181 -5.923 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.350 -2.649 -6.465 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.398 -3.419 -8.548 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.233 -4.053 -7.110 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.944 -2.706 -8.030 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.329 -1.215 -8.496 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.828 -0.430 -7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.327 -0.241 -7.006 1.00 0.00 H new ATOM 268 N TRP A 83 -5.861 -3.101 -4.666 1.00 0.00 N ATOM 269 CA TRP A 83 -6.438 -4.213 -3.967 1.00 0.00 C ATOM 270 C TRP A 83 -6.153 -5.448 -4.760 1.00 0.00 C ATOM 271 O TRP A 83 -6.481 -5.507 -5.925 1.00 0.00 O ATOM 272 CB TRP A 83 -7.953 -4.030 -3.850 1.00 0.00 C ATOM 273 CG TRP A 83 -8.627 -4.989 -2.922 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.060 -5.641 -1.878 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.014 -5.358 -2.914 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.988 -6.402 -1.237 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.198 -6.234 -1.836 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.115 -5.037 -3.706 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.426 -6.786 -1.525 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.339 -5.590 -3.392 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.481 -6.454 -2.310 1.00 0.00 C ATOM 0 H TRP A 83 -6.544 -2.439 -5.035 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.015 -4.286 -2.965 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.158 -3.014 -3.513 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.395 -4.132 -4.841 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.020 -5.567 -1.595 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.805 -7.004 -0.434 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -11.012 -4.369 -4.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.542 -7.458 -0.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.201 -5.349 -3.996 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.453 -6.869 -2.091 1.00 0.00 H new ATOM 292 N SER A 84 -5.574 -6.420 -4.139 1.00 0.00 N ATOM 293 CA SER A 84 -5.224 -7.652 -4.792 1.00 0.00 C ATOM 294 C SER A 84 -6.439 -8.369 -5.368 1.00 0.00 C ATOM 295 O SER A 84 -6.363 -9.014 -6.412 1.00 0.00 O ATOM 296 CB SER A 84 -4.535 -8.547 -3.802 1.00 0.00 C ATOM 297 OG SER A 84 -3.244 -8.064 -3.486 1.00 0.00 O ATOM 0 H SER A 84 -5.324 -6.388 -3.151 1.00 0.00 H new ATOM 0 HA SER A 84 -4.564 -7.414 -5.626 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.133 -8.616 -2.893 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.459 -9.555 -4.211 1.00 0.00 H new ATOM 0 HG SER A 84 -3.296 -7.481 -2.700 1.00 0.00 H new ATOM 303 N GLU A 85 -7.554 -8.191 -4.724 1.00 0.00 N ATOM 304 CA GLU A 85 -8.742 -8.924 -5.089 1.00 0.00 C ATOM 305 C GLU A 85 -9.468 -8.348 -6.289 1.00 0.00 C ATOM 306 O GLU A 85 -9.880 -9.091 -7.176 1.00 0.00 O ATOM 307 CB GLU A 85 -9.668 -9.048 -3.906 1.00 0.00 C ATOM 308 CG GLU A 85 -9.059 -9.839 -2.771 1.00 0.00 C ATOM 309 CD GLU A 85 -10.031 -10.133 -1.652 1.00 0.00 C ATOM 310 OE1 GLU A 85 -11.082 -10.770 -1.921 1.00 0.00 O ATOM 311 OE2 GLU A 85 -9.763 -9.741 -0.484 1.00 0.00 O ATOM 0 H GLU A 85 -7.672 -7.546 -3.943 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.410 -9.917 -5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.931 -8.052 -3.550 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.594 -9.528 -4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.671 -10.780 -3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -8.210 -9.287 -2.368 1.00 0.00 H new ATOM 318 N ASP A 86 -9.598 -7.044 -6.356 1.00 0.00 N ATOM 319 CA ASP A 86 -10.335 -6.462 -7.489 1.00 0.00 C ATOM 320 C ASP A 86 -9.405 -5.746 -8.431 1.00 0.00 C ATOM 321 O ASP A 86 -9.766 -5.389 -9.552 1.00 0.00 O ATOM 322 CB ASP A 86 -11.462 -5.545 -7.032 1.00 0.00 C ATOM 323 CG ASP A 86 -12.468 -5.283 -8.138 1.00 0.00 C ATOM 324 OD1 ASP A 86 -13.305 -6.176 -8.415 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.444 -4.204 -8.739 1.00 0.00 O ATOM 0 H ASP A 86 -9.227 -6.377 -5.679 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.795 -7.290 -8.028 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.971 -5.994 -6.179 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -11.043 -4.598 -6.692 1.00 0.00 H new ATOM 330 N GLY A 87 -8.208 -5.510 -7.969 1.00 0.00 N ATOM 331 CA GLY A 87 -7.202 -4.901 -8.811 1.00 0.00 C ATOM 332 C GLY A 87 -7.342 -3.403 -8.933 1.00 0.00 C ATOM 333 O GLY A 87 -6.607 -2.778 -9.675 1.00 0.00 O ATOM 0 H GLY A 87 -7.901 -5.727 -7.021 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.215 -5.134 -8.410 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.255 -5.345 -9.805 1.00 0.00 H new ATOM 337 N GLN A 88 -8.282 -2.822 -8.227 1.00 0.00 N ATOM 338 CA GLN A 88 -8.468 -1.379 -8.297 1.00 0.00 C ATOM 339 C GLN A 88 -7.687 -0.697 -7.198 1.00 0.00 C ATOM 340 O GLN A 88 -7.297 -1.340 -6.219 1.00 0.00 O ATOM 341 CB GLN A 88 -9.938 -0.991 -8.185 1.00 0.00 C ATOM 342 CG GLN A 88 -10.851 -1.625 -9.213 1.00 0.00 C ATOM 343 CD GLN A 88 -10.332 -1.515 -10.631 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.560 -0.523 -11.318 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.713 -2.561 -11.105 1.00 0.00 N ATOM 0 H GLN A 88 -8.925 -3.311 -7.604 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.101 -1.053 -9.270 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.294 -1.261 -7.191 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.019 0.093 -8.270 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.988 -2.678 -8.965 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.832 -1.154 -9.156 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.541 -3.367 -10.505 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.401 -2.572 -12.076 1.00 0.00 H new ATOM 354 N CYS A 89 -7.475 0.581 -7.339 1.00 0.00 N ATOM 355 CA CYS A 89 -6.751 1.331 -6.349 1.00 0.00 C ATOM 356 C CYS A 89 -7.709 1.886 -5.297 1.00 0.00 C ATOM 357 O CYS A 89 -8.810 2.350 -5.614 1.00 0.00 O ATOM 358 CB CYS A 89 -5.919 2.449 -7.002 1.00 0.00 C ATOM 359 SG CYS A 89 -6.864 3.626 -8.006 1.00 0.00 S ATOM 0 H CYS A 89 -7.796 1.130 -8.137 1.00 0.00 H new ATOM 0 HA CYS A 89 -6.054 0.660 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.400 3.000 -6.217 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.154 1.992 -7.630 1.00 0.00 H new ATOM 0 HG CYS A 89 -6.059 4.519 -8.500 1.00 0.00 H new ATOM 365 N TYR A 90 -7.312 1.781 -4.063 1.00 0.00 N ATOM 366 CA TYR A 90 -8.076 2.253 -2.932 1.00 0.00 C ATOM 367 C TYR A 90 -7.144 2.934 -1.961 1.00 0.00 C ATOM 368 O TYR A 90 -5.936 2.694 -2.000 1.00 0.00 O ATOM 369 CB TYR A 90 -8.802 1.103 -2.240 1.00 0.00 C ATOM 370 CG TYR A 90 -9.894 0.456 -3.065 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.174 0.961 -3.050 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.641 -0.671 -3.837 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.182 0.374 -3.780 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.643 -1.272 -4.570 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.916 -0.743 -4.536 1.00 0.00 C ATOM 376 OH TYR A 90 -12.928 -1.327 -5.262 1.00 0.00 O ATOM 0 H TYR A 90 -6.424 1.353 -3.802 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.829 2.958 -3.284 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.071 0.341 -1.968 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.238 1.473 -1.312 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.392 1.835 -2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.643 -1.083 -3.864 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.179 0.789 -3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.433 -2.148 -5.165 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.578 -2.106 -5.743 1.00 0.00 H new ATOM 386 N GLU A 91 -7.680 3.788 -1.126 1.00 0.00 N ATOM 387 CA GLU A 91 -6.885 4.529 -0.176 1.00 0.00 C ATOM 388 C GLU A 91 -6.477 3.604 0.955 1.00 0.00 C ATOM 389 O GLU A 91 -7.313 2.916 1.538 1.00 0.00 O ATOM 390 CB GLU A 91 -7.684 5.690 0.397 1.00 0.00 C ATOM 391 CG GLU A 91 -6.869 6.598 1.303 1.00 0.00 C ATOM 392 CD GLU A 91 -7.715 7.598 2.028 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.269 8.500 1.391 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.822 7.518 3.260 1.00 0.00 O ATOM 0 H GLU A 91 -8.679 3.990 -1.085 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.004 4.922 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.092 6.280 -0.424 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.531 5.296 0.958 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.329 5.990 2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.122 7.123 0.708 1.00 0.00 H new ATOM 401 N ALA A 92 -5.218 3.581 1.251 1.00 0.00 N ATOM 402 CA ALA A 92 -4.701 2.733 2.283 1.00 0.00 C ATOM 403 C ALA A 92 -3.599 3.420 3.058 1.00 0.00 C ATOM 404 O ALA A 92 -2.889 4.267 2.526 1.00 0.00 O ATOM 405 CB ALA A 92 -4.200 1.444 1.681 1.00 0.00 C ATOM 0 H ALA A 92 -4.514 4.151 0.783 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.507 2.512 2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.808 0.802 2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.021 0.936 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.409 1.661 0.963 1.00 0.00 H new ATOM 411 N GLU A 93 -3.469 3.073 4.300 1.00 0.00 N ATOM 412 CA GLU A 93 -2.447 3.629 5.138 1.00 0.00 C ATOM 413 C GLU A 93 -1.404 2.584 5.467 1.00 0.00 C ATOM 414 O GLU A 93 -1.734 1.442 5.772 1.00 0.00 O ATOM 415 CB GLU A 93 -3.041 4.218 6.409 1.00 0.00 C ATOM 416 CG GLU A 93 -2.007 4.801 7.341 1.00 0.00 C ATOM 417 CD GLU A 93 -2.616 5.543 8.480 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.029 4.920 9.457 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.690 6.770 8.426 1.00 0.00 O ATOM 0 H GLU A 93 -4.070 2.393 4.766 1.00 0.00 H new ATOM 0 HA GLU A 93 -1.963 4.438 4.590 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.756 4.995 6.140 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.597 3.442 6.935 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.379 3.999 7.729 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.356 5.473 6.781 1.00 0.00 H new ATOM 426 N ILE A 94 -0.168 2.973 5.357 1.00 0.00 N ATOM 427 CA ILE A 94 0.962 2.119 5.650 1.00 0.00 C ATOM 428 C ILE A 94 1.117 1.905 7.144 1.00 0.00 C ATOM 429 O ILE A 94 1.327 2.855 7.905 1.00 0.00 O ATOM 430 CB ILE A 94 2.247 2.733 5.101 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.099 2.968 3.611 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.435 1.823 5.389 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.162 3.842 3.034 1.00 0.00 C ATOM 0 H ILE A 94 0.096 3.911 5.055 1.00 0.00 H new ATOM 0 HA ILE A 94 0.778 1.157 5.173 1.00 0.00 H new ATOM 0 HB ILE A 94 2.428 3.689 5.593 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.113 2.007 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.126 3.419 3.418 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.344 2.274 4.991 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.538 1.689 6.466 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.274 0.854 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.991 3.965 1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.135 4.817 3.521 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.137 3.383 3.195 1.00 0.00 H new ATOM 445 N GLU A 95 1.055 0.667 7.527 1.00 0.00 N ATOM 446 CA GLU A 95 1.180 0.257 8.907 1.00 0.00 C ATOM 447 C GLU A 95 2.607 -0.156 9.209 1.00 0.00 C ATOM 448 O GLU A 95 3.146 0.147 10.269 1.00 0.00 O ATOM 449 CB GLU A 95 0.256 -0.915 9.137 1.00 0.00 C ATOM 450 CG GLU A 95 -1.202 -0.551 9.090 1.00 0.00 C ATOM 451 CD GLU A 95 -1.686 0.010 10.397 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.462 1.192 10.684 1.00 0.00 O ATOM 453 OE2 GLU A 95 -2.290 -0.748 11.190 1.00 0.00 O ATOM 0 H GLU A 95 0.913 -0.110 6.881 1.00 0.00 H new ATOM 0 HA GLU A 95 0.916 1.087 9.562 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.456 -1.678 8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.480 -1.358 10.107 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.368 0.180 8.299 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.788 -1.434 8.836 1.00 0.00 H new ATOM 460 N GLU A 96 3.214 -0.826 8.261 1.00 0.00 N ATOM 461 CA GLU A 96 4.535 -1.359 8.408 1.00 0.00 C ATOM 462 C GLU A 96 5.185 -1.417 7.046 1.00 0.00 C ATOM 463 O GLU A 96 4.496 -1.580 6.053 1.00 0.00 O ATOM 464 CB GLU A 96 4.443 -2.764 9.018 1.00 0.00 C ATOM 465 CG GLU A 96 5.747 -3.519 9.029 1.00 0.00 C ATOM 466 CD GLU A 96 5.651 -4.853 9.700 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.595 -4.897 10.939 1.00 0.00 O ATOM 468 OE2 GLU A 96 5.629 -5.883 9.011 1.00 0.00 O ATOM 0 H GLU A 96 2.792 -1.017 7.352 1.00 0.00 H new ATOM 0 HA GLU A 96 5.133 -0.728 9.066 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.076 -2.680 10.041 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.706 -3.342 8.461 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.087 -3.659 8.003 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.503 -2.918 9.535 1.00 0.00 H new ATOM 475 N ILE A 97 6.477 -1.241 6.993 1.00 0.00 N ATOM 476 CA ILE A 97 7.213 -1.336 5.751 1.00 0.00 C ATOM 477 C ILE A 97 8.295 -2.386 5.900 1.00 0.00 C ATOM 478 O ILE A 97 8.867 -2.537 6.975 1.00 0.00 O ATOM 479 CB ILE A 97 7.889 0.021 5.396 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.847 1.122 5.309 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.676 -0.066 4.077 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.428 2.477 5.051 1.00 0.00 C ATOM 0 H ILE A 97 7.054 -1.027 7.807 1.00 0.00 H new ATOM 0 HA ILE A 97 6.516 -1.602 4.957 1.00 0.00 H new ATOM 0 HB ILE A 97 8.595 0.256 6.192 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.141 0.881 4.514 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.281 1.150 6.240 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.134 0.900 3.862 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.454 -0.824 4.167 1.00 0.00 H new ATOM 0 HG23 ILE A 97 7.999 -0.335 3.266 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.626 3.213 5.001 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.112 2.739 5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.970 2.466 4.105 1.00 0.00 H new ATOM 494 N ASP A 98 8.545 -3.124 4.860 1.00 0.00 N ATOM 495 CA ASP A 98 9.670 -4.022 4.819 1.00 0.00 C ATOM 496 C ASP A 98 10.542 -3.512 3.721 1.00 0.00 C ATOM 497 O ASP A 98 10.338 -3.818 2.543 1.00 0.00 O ATOM 498 CB ASP A 98 9.277 -5.479 4.550 1.00 0.00 C ATOM 499 CG ASP A 98 10.463 -6.439 4.689 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.314 -6.517 3.777 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.576 -7.133 5.735 1.00 0.00 O ATOM 0 H ASP A 98 7.977 -3.124 4.013 1.00 0.00 H new ATOM 0 HA ASP A 98 10.168 -4.038 5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.491 -5.774 5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.862 -5.561 3.545 1.00 0.00 H new ATOM 506 N GLU A 99 11.455 -2.658 4.094 1.00 0.00 N ATOM 507 CA GLU A 99 12.319 -1.957 3.166 1.00 0.00 C ATOM 508 C GLU A 99 13.272 -2.883 2.421 1.00 0.00 C ATOM 509 O GLU A 99 13.785 -2.533 1.354 1.00 0.00 O ATOM 510 CB GLU A 99 13.069 -0.863 3.889 1.00 0.00 C ATOM 511 CG GLU A 99 13.899 -1.352 5.063 1.00 0.00 C ATOM 512 CD GLU A 99 14.602 -0.234 5.769 1.00 0.00 C ATOM 513 OE1 GLU A 99 15.580 0.307 5.218 1.00 0.00 O ATOM 514 OE2 GLU A 99 14.173 0.142 6.886 1.00 0.00 O ATOM 0 H GLU A 99 11.628 -2.420 5.071 1.00 0.00 H new ATOM 0 HA GLU A 99 11.682 -1.511 2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.724 -0.357 3.180 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.354 -0.122 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.253 -1.875 5.769 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.635 -2.074 4.709 1.00 0.00 H new ATOM 521 N GLU A 100 13.486 -4.058 2.982 1.00 0.00 N ATOM 522 CA GLU A 100 14.350 -5.057 2.402 1.00 0.00 C ATOM 523 C GLU A 100 13.742 -5.544 1.094 1.00 0.00 C ATOM 524 O GLU A 100 14.412 -5.626 0.067 1.00 0.00 O ATOM 525 CB GLU A 100 14.481 -6.232 3.367 1.00 0.00 C ATOM 526 CG GLU A 100 15.521 -7.245 2.978 1.00 0.00 C ATOM 527 CD GLU A 100 16.897 -6.668 3.062 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.489 -6.696 4.161 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.415 -6.164 2.053 1.00 0.00 O ATOM 0 H GLU A 100 13.058 -4.344 3.863 1.00 0.00 H new ATOM 0 HA GLU A 100 15.334 -4.628 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.720 -5.847 4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.516 -6.732 3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.448 -8.114 3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.331 -7.593 1.963 1.00 0.00 H new ATOM 536 N ASN A 101 12.465 -5.835 1.135 1.00 0.00 N ATOM 537 CA ASN A 101 11.747 -6.310 -0.040 1.00 0.00 C ATOM 538 C ASN A 101 11.133 -5.161 -0.787 1.00 0.00 C ATOM 539 O ASN A 101 10.710 -5.308 -1.936 1.00 0.00 O ATOM 540 CB ASN A 101 10.651 -7.309 0.350 1.00 0.00 C ATOM 541 CG ASN A 101 11.189 -8.619 0.876 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.373 -9.576 0.129 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.458 -8.674 2.150 1.00 0.00 N ATOM 0 H ASN A 101 11.890 -5.753 1.974 1.00 0.00 H new ATOM 0 HA ASN A 101 12.468 -6.813 -0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 101 10.012 -6.857 1.108 1.00 0.00 H new ATOM 0 HB3 ASN A 101 10.024 -7.506 -0.519 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.834 -9.531 2.555 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.293 -7.860 2.742 1.00 0.00 H new ATOM 550 N GLY A 102 11.100 -4.015 -0.152 1.00 0.00 N ATOM 551 CA GLY A 102 10.457 -2.871 -0.733 1.00 0.00 C ATOM 552 C GLY A 102 8.957 -3.068 -0.748 1.00 0.00 C ATOM 553 O GLY A 102 8.281 -2.762 -1.734 1.00 0.00 O ATOM 0 H GLY A 102 11.512 -3.854 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.708 -1.976 -0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.821 -2.716 -1.749 1.00 0.00 H new ATOM 557 N THR A 103 8.442 -3.609 0.321 1.00 0.00 N ATOM 558 CA THR A 103 7.045 -3.872 0.435 1.00 0.00 C ATOM 559 C THR A 103 6.503 -3.186 1.655 1.00 0.00 C ATOM 560 O THR A 103 7.254 -2.869 2.560 1.00 0.00 O ATOM 561 CB THR A 103 6.774 -5.395 0.503 1.00 0.00 C ATOM 562 OG1 THR A 103 7.550 -5.996 1.571 1.00 0.00 O ATOM 563 CG2 THR A 103 7.155 -6.052 -0.807 1.00 0.00 C ATOM 0 H THR A 103 8.988 -3.879 1.139 1.00 0.00 H new ATOM 0 HA THR A 103 6.540 -3.483 -0.449 1.00 0.00 H new ATOM 0 HB THR A 103 5.711 -5.545 0.694 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.369 -6.959 1.605 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.960 -7.123 -0.747 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.565 -5.620 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.214 -5.886 -1.002 1.00 0.00 H new ATOM 571 N ALA A 104 5.245 -2.907 1.665 1.00 0.00 N ATOM 572 CA ALA A 104 4.638 -2.303 2.807 1.00 0.00 C ATOM 573 C ALA A 104 3.298 -2.919 3.098 1.00 0.00 C ATOM 574 O ALA A 104 2.580 -3.351 2.190 1.00 0.00 O ATOM 575 CB ALA A 104 4.506 -0.809 2.616 1.00 0.00 C ATOM 0 H ALA A 104 4.609 -3.089 0.889 1.00 0.00 H new ATOM 0 HA ALA A 104 5.286 -2.485 3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.041 -0.369 3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.494 -0.372 2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.888 -0.607 1.741 1.00 0.00 H new ATOM 581 N ALA A 105 2.983 -2.979 4.349 1.00 0.00 N ATOM 582 CA ALA A 105 1.733 -3.465 4.806 1.00 0.00 C ATOM 583 C ALA A 105 0.842 -2.299 4.992 1.00 0.00 C ATOM 584 O ALA A 105 1.161 -1.365 5.737 1.00 0.00 O ATOM 585 CB ALA A 105 1.891 -4.225 6.082 1.00 0.00 C ATOM 0 H ALA A 105 3.608 -2.682 5.098 1.00 0.00 H new ATOM 0 HA ALA A 105 1.306 -4.154 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.918 -4.588 6.412 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.558 -5.072 5.921 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.313 -3.571 6.845 1.00 0.00 H new ATOM 591 N ILE A 106 -0.239 -2.330 4.318 1.00 0.00 N ATOM 592 CA ILE A 106 -1.142 -1.235 4.295 1.00 0.00 C ATOM 593 C ILE A 106 -2.535 -1.664 4.710 1.00 0.00 C ATOM 594 O ILE A 106 -2.907 -2.824 4.559 1.00 0.00 O ATOM 595 CB ILE A 106 -1.144 -0.538 2.887 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.400 -1.529 1.748 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.142 0.215 2.635 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.843 -1.833 1.495 1.00 0.00 C ATOM 0 H ILE A 106 -0.533 -3.128 3.754 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.800 -0.500 5.024 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.968 0.175 2.904 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.961 -1.131 0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.880 -2.461 1.972 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.103 0.683 1.652 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.269 0.983 3.398 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.983 -0.478 2.674 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.926 -2.543 0.672 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.287 -2.264 2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.368 -0.914 1.236 1.00 0.00 H new ATOM 610 N THR A 107 -3.259 -0.749 5.253 1.00 0.00 N ATOM 611 CA THR A 107 -4.619 -0.957 5.656 1.00 0.00 C ATOM 612 C THR A 107 -5.519 -0.044 4.849 1.00 0.00 C ATOM 613 O THR A 107 -5.308 1.153 4.816 1.00 0.00 O ATOM 614 CB THR A 107 -4.776 -0.688 7.166 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.907 -1.583 7.865 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.212 -0.909 7.637 1.00 0.00 C ATOM 0 H THR A 107 -2.918 0.194 5.437 1.00 0.00 H new ATOM 0 HA THR A 107 -4.903 -1.993 5.470 1.00 0.00 H new ATOM 0 HB THR A 107 -4.522 0.353 7.367 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.987 -1.430 8.830 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.279 -0.709 8.706 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.879 -0.235 7.099 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.504 -1.941 7.442 1.00 0.00 H new ATOM 624 N PHE A 108 -6.466 -0.623 4.165 1.00 0.00 N ATOM 625 CA PHE A 108 -7.382 0.122 3.340 1.00 0.00 C ATOM 626 C PHE A 108 -8.364 0.887 4.189 1.00 0.00 C ATOM 627 O PHE A 108 -9.086 0.296 5.022 1.00 0.00 O ATOM 628 CB PHE A 108 -8.111 -0.793 2.380 1.00 0.00 C ATOM 629 CG PHE A 108 -7.214 -1.469 1.391 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.863 -0.830 0.217 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.749 -2.748 1.620 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.065 -1.453 -0.714 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.949 -3.377 0.702 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.607 -2.729 -0.475 1.00 0.00 C ATOM 0 H PHE A 108 -6.627 -1.630 4.163 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.803 0.837 2.756 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.644 -1.553 2.951 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.861 -0.215 1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.220 0.172 0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.018 -3.259 2.533 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.799 -0.943 -1.628 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.586 -4.376 0.895 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.982 -3.225 -1.203 1.00 0.00 H new ATOM 644 N ALA A 109 -8.401 2.174 3.957 1.00 0.00 N ATOM 645 CA ALA A 109 -9.210 3.098 4.706 1.00 0.00 C ATOM 646 C ALA A 109 -10.679 2.796 4.533 1.00 0.00 C ATOM 647 O ALA A 109 -11.141 2.516 3.422 1.00 0.00 O ATOM 648 CB ALA A 109 -8.914 4.517 4.265 1.00 0.00 C ATOM 0 H ALA A 109 -7.853 2.620 3.221 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.964 2.991 5.763 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.530 5.212 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.861 4.740 4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -9.138 4.622 3.203 1.00 0.00 H new ATOM 654 N GLY A 110 -11.397 2.797 5.625 1.00 0.00 N ATOM 655 CA GLY A 110 -12.808 2.555 5.586 1.00 0.00 C ATOM 656 C GLY A 110 -13.139 1.094 5.718 1.00 0.00 C ATOM 657 O GLY A 110 -13.988 0.718 6.515 1.00 0.00 O ATOM 0 H GLY A 110 -11.020 2.965 6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.292 3.109 6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.214 2.934 4.648 1.00 0.00 H new ATOM 661 N TYR A 111 -12.463 0.270 4.946 1.00 0.00 N ATOM 662 CA TYR A 111 -12.712 -1.161 4.951 1.00 0.00 C ATOM 663 C TYR A 111 -12.059 -1.822 6.149 1.00 0.00 C ATOM 664 O TYR A 111 -12.654 -2.665 6.798 1.00 0.00 O ATOM 665 CB TYR A 111 -12.186 -1.797 3.670 1.00 0.00 C ATOM 666 CG TYR A 111 -12.683 -1.124 2.426 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.940 -1.395 1.927 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.891 -0.206 1.758 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.400 -0.776 0.791 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.335 0.425 0.622 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.591 0.139 0.136 1.00 0.00 C ATOM 672 OH TYR A 111 -14.049 0.772 -1.006 1.00 0.00 O ATOM 0 H TYR A 111 -11.731 0.567 4.301 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.790 -1.311 5.012 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.096 -1.769 3.679 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.477 -2.847 3.648 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.573 -2.106 2.438 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.905 0.018 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.385 -1.001 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.704 1.140 0.114 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.410 0.632 -1.736 1.00 0.00 H new ATOM 682 N GLY A 112 -10.836 -1.438 6.437 1.00 0.00 N ATOM 683 CA GLY A 112 -10.136 -2.020 7.555 1.00 0.00 C ATOM 684 C GLY A 112 -9.373 -3.269 7.157 1.00 0.00 C ATOM 685 O GLY A 112 -8.922 -4.029 8.008 1.00 0.00 O ATOM 0 H GLY A 112 -10.312 -0.733 5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.443 -1.288 7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.849 -2.266 8.342 1.00 0.00 H new ATOM 689 N ASN A 113 -9.254 -3.495 5.866 1.00 0.00 N ATOM 690 CA ASN A 113 -8.487 -4.624 5.365 1.00 0.00 C ATOM 691 C ASN A 113 -7.038 -4.282 5.351 1.00 0.00 C ATOM 692 O ASN A 113 -6.683 -3.119 5.236 1.00 0.00 O ATOM 693 CB ASN A 113 -8.874 -5.022 3.954 1.00 0.00 C ATOM 694 CG ASN A 113 -10.195 -5.723 3.815 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.153 -5.487 4.550 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.255 -6.602 2.868 1.00 0.00 N ATOM 0 H ASN A 113 -9.677 -2.914 5.142 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.701 -5.458 6.033 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.893 -4.125 3.335 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.095 -5.670 3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.116 -7.125 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.441 -6.772 2.277 1.00 0.00 H new ATOM 703 N ALA A 114 -6.206 -5.273 5.401 1.00 0.00 N ATOM 704 CA ALA A 114 -4.788 -5.048 5.406 1.00 0.00 C ATOM 705 C ALA A 114 -4.102 -6.085 4.571 1.00 0.00 C ATOM 706 O ALA A 114 -4.476 -7.264 4.612 1.00 0.00 O ATOM 707 CB ALA A 114 -4.243 -5.061 6.821 1.00 0.00 C ATOM 0 H ALA A 114 -6.482 -6.254 5.439 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.593 -4.064 4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.167 -4.888 6.798 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.724 -4.275 7.403 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.446 -6.029 7.280 1.00 0.00 H new ATOM 713 N GLU A 115 -3.126 -5.666 3.807 1.00 0.00 N ATOM 714 CA GLU A 115 -2.372 -6.570 2.973 1.00 0.00 C ATOM 715 C GLU A 115 -0.961 -6.036 2.770 1.00 0.00 C ATOM 716 O GLU A 115 -0.691 -4.848 3.033 1.00 0.00 O ATOM 717 CB GLU A 115 -3.064 -6.797 1.615 1.00 0.00 C ATOM 718 CG GLU A 115 -3.139 -5.583 0.710 1.00 0.00 C ATOM 719 CD GLU A 115 -3.698 -5.952 -0.659 1.00 0.00 C ATOM 720 OE1 GLU A 115 -2.910 -6.340 -1.543 1.00 0.00 O ATOM 721 OE2 GLU A 115 -4.922 -5.922 -0.861 1.00 0.00 O ATOM 0 H GLU A 115 -2.831 -4.692 3.745 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.320 -7.534 3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.536 -7.591 1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.077 -7.155 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.769 -4.821 1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.146 -5.149 0.596 1.00 0.00 H new ATOM 728 N VAL A 116 -0.071 -6.901 2.338 1.00 0.00 N ATOM 729 CA VAL A 116 1.288 -6.527 2.041 1.00 0.00 C ATOM 730 C VAL A 116 1.399 -6.295 0.549 1.00 0.00 C ATOM 731 O VAL A 116 1.088 -7.183 -0.248 1.00 0.00 O ATOM 732 CB VAL A 116 2.303 -7.621 2.480 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.731 -7.208 2.137 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.182 -7.903 3.969 1.00 0.00 C ATOM 0 H VAL A 116 -0.274 -7.889 2.183 1.00 0.00 H new ATOM 0 HA VAL A 116 1.531 -5.622 2.597 1.00 0.00 H new ATOM 0 HB VAL A 116 2.067 -8.534 1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.422 -7.989 2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.819 -7.061 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.974 -6.278 2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.901 -8.671 4.253 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.385 -6.991 4.530 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.173 -8.250 4.193 1.00 0.00 H new ATOM 744 N THR A 117 1.802 -5.122 0.181 1.00 0.00 N ATOM 745 CA THR A 117 1.909 -4.754 -1.195 1.00 0.00 C ATOM 746 C THR A 117 3.225 -3.995 -1.419 1.00 0.00 C ATOM 747 O THR A 117 3.684 -3.259 -0.536 1.00 0.00 O ATOM 748 CB THR A 117 0.668 -3.917 -1.642 1.00 0.00 C ATOM 749 OG1 THR A 117 0.675 -3.679 -3.056 1.00 0.00 O ATOM 750 CG2 THR A 117 0.599 -2.597 -0.911 1.00 0.00 C ATOM 0 H THR A 117 2.069 -4.385 0.833 1.00 0.00 H new ATOM 0 HA THR A 117 1.923 -5.652 -1.813 1.00 0.00 H new ATOM 0 HB THR A 117 -0.213 -4.507 -1.389 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.115 -3.155 -3.303 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.276 -2.041 -1.246 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.525 -2.778 0.161 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.499 -2.018 -1.120 1.00 0.00 H new ATOM 758 N PRO A 118 3.903 -4.232 -2.542 1.00 0.00 N ATOM 759 CA PRO A 118 5.154 -3.574 -2.846 1.00 0.00 C ATOM 760 C PRO A 118 4.970 -2.073 -2.983 1.00 0.00 C ATOM 761 O PRO A 118 3.917 -1.605 -3.431 1.00 0.00 O ATOM 762 CB PRO A 118 5.573 -4.181 -4.183 1.00 0.00 C ATOM 763 CG PRO A 118 4.315 -4.669 -4.775 1.00 0.00 C ATOM 764 CD PRO A 118 3.470 -5.108 -3.625 1.00 0.00 C ATOM 0 HA PRO A 118 5.895 -3.715 -2.059 1.00 0.00 H new ATOM 0 HB2 PRO A 118 6.052 -3.440 -4.823 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.288 -4.992 -4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.821 -3.883 -5.346 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.500 -5.495 -5.462 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.407 -4.991 -3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.633 -6.158 -3.383 1.00 0.00 H new ATOM 772 N LEU A 119 5.987 -1.337 -2.603 1.00 0.00 N ATOM 773 CA LEU A 119 6.005 0.130 -2.677 1.00 0.00 C ATOM 774 C LEU A 119 5.683 0.626 -4.094 1.00 0.00 C ATOM 775 O LEU A 119 5.172 1.734 -4.274 1.00 0.00 O ATOM 776 CB LEU A 119 7.371 0.668 -2.244 1.00 0.00 C ATOM 777 CG LEU A 119 7.900 0.196 -0.882 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.193 0.901 -0.550 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.876 0.388 0.224 1.00 0.00 C ATOM 0 H LEU A 119 6.847 -1.734 -2.225 1.00 0.00 H new ATOM 0 HA LEU A 119 5.236 0.502 -2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 119 8.101 0.394 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.319 1.757 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 119 8.092 -0.874 -0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.557 0.557 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.936 0.679 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 119 9.021 1.977 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.292 0.041 1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.622 1.445 0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.978 -0.184 -0.009 1.00 0.00 H new ATOM 791 N LEU A 120 5.986 -0.216 -5.090 1.00 0.00 N ATOM 792 CA LEU A 120 5.708 0.082 -6.496 1.00 0.00 C ATOM 793 C LEU A 120 4.206 0.197 -6.743 1.00 0.00 C ATOM 794 O LEU A 120 3.758 0.913 -7.639 1.00 0.00 O ATOM 795 CB LEU A 120 6.359 -0.982 -7.428 1.00 0.00 C ATOM 796 CG LEU A 120 5.711 -2.383 -7.506 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.629 -2.421 -8.571 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.755 -3.453 -7.761 1.00 0.00 C ATOM 0 H LEU A 120 6.431 -1.122 -4.941 1.00 0.00 H new ATOM 0 HA LEU A 120 6.155 1.047 -6.734 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.383 -0.570 -8.437 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.394 -1.112 -7.112 1.00 0.00 H new ATOM 0 HG LEU A 120 5.246 -2.590 -6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.188 -3.417 -8.606 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.856 -1.691 -8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.065 -2.182 -9.541 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.271 -4.429 -7.811 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.261 -3.250 -8.705 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.484 -3.451 -6.951 1.00 0.00 H new ATOM 810 N ASN A 121 3.432 -0.488 -5.929 1.00 0.00 N ATOM 811 CA ASN A 121 1.992 -0.494 -6.084 1.00 0.00 C ATOM 812 C ASN A 121 1.388 0.693 -5.422 1.00 0.00 C ATOM 813 O ASN A 121 0.365 1.209 -5.867 1.00 0.00 O ATOM 814 CB ASN A 121 1.374 -1.795 -5.559 1.00 0.00 C ATOM 815 CG ASN A 121 1.437 -2.912 -6.560 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.424 -2.694 -7.764 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.453 -4.106 -6.083 1.00 0.00 N ATOM 0 H ASN A 121 3.776 -1.050 -5.151 1.00 0.00 H new ATOM 0 HA ASN A 121 1.772 -0.439 -7.150 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.893 -2.098 -4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.334 -1.615 -5.287 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.455 -4.907 -6.714 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.464 -4.252 -5.074 1.00 0.00 H new ATOM 824 N LEU A 122 2.061 1.183 -4.418 1.00 0.00 N ATOM 825 CA LEU A 122 1.578 2.303 -3.661 1.00 0.00 C ATOM 826 C LEU A 122 1.719 3.584 -4.460 1.00 0.00 C ATOM 827 O LEU A 122 2.791 3.896 -4.983 1.00 0.00 O ATOM 828 CB LEU A 122 2.339 2.416 -2.349 1.00 0.00 C ATOM 829 CG LEU A 122 2.283 1.195 -1.443 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.067 1.431 -0.177 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.857 0.843 -1.113 1.00 0.00 C ATOM 0 H LEU A 122 2.959 0.817 -4.102 1.00 0.00 H new ATOM 0 HA LEU A 122 0.522 2.145 -3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.384 2.630 -2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.950 3.272 -1.798 1.00 0.00 H new ATOM 0 HG LEU A 122 2.733 0.359 -1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 122 3.013 0.545 0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.108 1.635 -0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.648 2.284 0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.839 -0.033 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.384 1.682 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.314 0.624 -2.033 1.00 0.00 H new ATOM 843 N LYS A 123 0.634 4.286 -4.568 1.00 0.00 N ATOM 844 CA LYS A 123 0.559 5.559 -5.254 1.00 0.00 C ATOM 845 C LYS A 123 0.286 6.621 -4.213 1.00 0.00 C ATOM 846 O LYS A 123 -0.265 6.307 -3.167 1.00 0.00 O ATOM 847 CB LYS A 123 -0.619 5.562 -6.248 1.00 0.00 C ATOM 848 CG LYS A 123 -0.596 4.539 -7.392 1.00 0.00 C ATOM 849 CD LYS A 123 0.515 4.798 -8.418 1.00 0.00 C ATOM 850 CE LYS A 123 1.828 4.130 -8.049 1.00 0.00 C ATOM 851 NZ LYS A 123 1.712 2.656 -8.088 1.00 0.00 N ATOM 0 H LYS A 123 -0.258 3.988 -4.172 1.00 0.00 H new ATOM 0 HA LYS A 123 1.489 5.741 -5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.536 5.408 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.681 6.556 -6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.469 3.540 -6.974 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.560 4.552 -7.900 1.00 0.00 H new ATOM 0 HD2 LYS A 123 0.192 4.438 -9.395 1.00 0.00 H new ATOM 0 HD3 LYS A 123 0.673 5.872 -8.511 1.00 0.00 H new ATOM 0 HE2 LYS A 123 2.609 4.454 -8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 123 2.131 4.447 -7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 2.659 2.231 -8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 1.126 2.333 -7.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 1.270 2.366 -8.983 1.00 0.00 H new ATOM 865 N PRO A 124 0.673 7.869 -4.447 1.00 0.00 N ATOM 866 CA PRO A 124 0.352 8.953 -3.528 1.00 0.00 C ATOM 867 C PRO A 124 -1.129 9.306 -3.594 1.00 0.00 C ATOM 868 O PRO A 124 -1.794 9.088 -4.625 1.00 0.00 O ATOM 869 CB PRO A 124 1.201 10.116 -4.035 1.00 0.00 C ATOM 870 CG PRO A 124 1.408 9.832 -5.482 1.00 0.00 C ATOM 871 CD PRO A 124 1.458 8.337 -5.609 1.00 0.00 C ATOM 0 HA PRO A 124 0.554 8.695 -2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.694 11.070 -3.887 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.151 10.174 -3.503 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.597 10.247 -6.081 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.333 10.285 -5.840 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.024 7.999 -6.550 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.482 7.965 -5.578 1.00 0.00 H new ATOM 879 N VAL A 125 -1.661 9.803 -2.506 1.00 0.00 N ATOM 880 CA VAL A 125 -3.035 10.227 -2.494 1.00 0.00 C ATOM 881 C VAL A 125 -3.053 11.642 -3.020 1.00 0.00 C ATOM 882 O VAL A 125 -2.779 12.598 -2.287 1.00 0.00 O ATOM 883 CB VAL A 125 -3.662 10.186 -1.075 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.135 10.535 -1.120 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.475 8.830 -0.439 1.00 0.00 C ATOM 0 H VAL A 125 -1.166 9.923 -1.622 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.629 9.549 -3.107 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.146 10.930 -0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.549 10.498 -0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.259 11.539 -1.527 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.659 9.819 -1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.924 8.829 0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.956 8.070 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.411 8.610 -0.357 1.00 0.00 H new ATOM 895 N GLU A 126 -3.285 11.770 -4.291 1.00 0.00 N ATOM 896 CA GLU A 126 -3.224 13.042 -4.941 1.00 0.00 C ATOM 897 C GLU A 126 -4.485 13.829 -4.656 1.00 0.00 C ATOM 898 O GLU A 126 -5.577 13.473 -5.115 1.00 0.00 O ATOM 899 CB GLU A 126 -2.986 12.851 -6.439 1.00 0.00 C ATOM 900 CG GLU A 126 -1.736 12.024 -6.729 1.00 0.00 C ATOM 901 CD GLU A 126 -1.486 11.797 -8.194 1.00 0.00 C ATOM 902 OE1 GLU A 126 -2.153 10.932 -8.793 1.00 0.00 O ATOM 903 OE2 GLU A 126 -0.604 12.469 -8.768 1.00 0.00 O ATOM 0 H GLU A 126 -3.522 10.993 -4.907 1.00 0.00 H new ATOM 0 HA GLU A 126 -2.386 13.618 -4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -3.853 12.361 -6.882 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -2.892 13.826 -6.916 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -0.871 12.526 -6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -1.827 11.058 -6.231 1.00 0.00 H new ATOM 910 N GLU A 127 -4.346 14.840 -3.830 1.00 0.00 N ATOM 911 CA GLU A 127 -5.454 15.710 -3.469 1.00 0.00 C ATOM 912 C GLU A 127 -5.077 17.141 -3.746 1.00 0.00 C ATOM 913 O GLU A 127 -5.754 18.084 -3.330 1.00 0.00 O ATOM 914 CB GLU A 127 -5.818 15.546 -2.002 1.00 0.00 C ATOM 915 CG GLU A 127 -6.209 14.140 -1.619 1.00 0.00 C ATOM 916 CD GLU A 127 -6.561 14.032 -0.173 1.00 0.00 C ATOM 917 OE1 GLU A 127 -5.644 13.916 0.662 1.00 0.00 O ATOM 918 OE2 GLU A 127 -7.763 14.088 0.170 1.00 0.00 O ATOM 0 H GLU A 127 -3.462 15.087 -3.386 1.00 0.00 H new ATOM 0 HA GLU A 127 -6.323 15.435 -4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -4.970 15.855 -1.391 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -6.643 16.218 -1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -7.059 13.823 -2.224 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -5.386 13.461 -1.844 1.00 0.00 H new ATOM 925 N GLY A 128 -4.021 17.298 -4.467 1.00 0.00 N ATOM 926 CA GLY A 128 -3.541 18.582 -4.807 1.00 0.00 C ATOM 927 C GLY A 128 -2.816 18.495 -6.092 1.00 0.00 C ATOM 928 O GLY A 128 -2.213 17.432 -6.360 1.00 0.00 O ATOM 929 OXT GLY A 128 -2.870 19.440 -6.890 1.00 0.00 O ATOM 0 H GLY A 128 -3.465 16.528 -4.838 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -4.370 19.285 -4.888 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -2.880 18.957 -4.025 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.758 -2.130 -0.880 1.00 0.00 C HETATM 935 C2 DA2 A1129 -9.968 -3.839 0.921 1.00 0.00 C HETATM 936 N DA2 A1129 -13.764 -6.363 4.560 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.297 -6.586 3.219 1.00 0.00 C HETATM 938 CB DA2 A1129 -13.919 -5.428 2.298 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.302 -5.621 0.832 1.00 0.00 C HETATM 940 CD DA2 A1129 -13.925 -4.409 0.028 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.522 -4.092 0.216 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.827 -3.234 -0.459 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.355 -2.535 -1.430 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.569 -3.073 -0.158 1.00 0.00 N HETATM 945 C DA2 A1129 -13.747 -7.883 2.690 1.00 0.00 C HETATM 946 O DA2 A1129 -14.531 -8.792 2.383 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.518 -8.025 2.634 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.193 -3.010 -2.318 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.800 -6.502 0.431 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.374 -5.800 0.750 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.125 -4.589 -1.028 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.539 -3.560 0.329 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.395 -4.519 2.666 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -12.842 -5.271 2.359 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.142 -4.433 0.529 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.594 -3.158 1.686 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.716 -4.501 1.358 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.375 -1.377 -0.191 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.923 -2.651 -1.348 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.360 -1.646 -1.649 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.033 -4.597 0.956 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -13.931 -7.050 5.296 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.225 -5.521 4.761 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.385 -6.641 3.259 1.00 0.00 H new