USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 330 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 27 HIS : no HD1:sc= 1.51 K(o=2.8,f=-8.4!) USER MOD Set 1.2: A 28 THR OG1 : rot 72:sc= 1.33 USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0185 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -148:sc= 1.1 (180deg=0.47) USER MOD Single : A 7 ASN : amide:sc= 0.713 K(o=0.71,f=-5.3!) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.64 K(o=0.64,f=0) USER MOD Single : A 12 THR OG1 : rot 13:sc= 0.723 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.231 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.21 K(o=-0.21,f=-2.9!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.659 9.772 29.185 1.00 0.00 N ATOM 2 CA GLY A 1 23.796 10.202 30.017 1.00 0.00 C ATOM 3 C GLY A 1 23.758 11.698 30.254 1.00 0.00 C ATOM 4 O GLY A 1 23.423 12.449 29.341 1.00 0.00 O ATOM 0 H1 GLY A 1 22.997 9.129 28.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.961 9.279 29.778 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.215 10.604 28.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.771 9.678 30.972 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.732 9.931 29.529 1.00 0.00 H new ATOM 10 N GLY A 2 24.101 12.138 31.467 1.00 0.00 N ATOM 11 CA GLY A 2 24.015 13.535 31.916 1.00 0.00 C ATOM 12 C GLY A 2 25.129 14.449 31.386 1.00 0.00 C ATOM 13 O GLY A 2 26.132 14.682 32.063 1.00 0.00 O ATOM 0 H GLY A 2 24.458 11.513 32.190 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.052 13.943 31.608 1.00 0.00 H new ATOM 0 HA3 GLY A 2 24.036 13.554 33.006 1.00 0.00 H new ATOM 17 N CYS A 3 24.939 14.986 30.182 1.00 0.00 N ATOM 18 CA CYS A 3 25.765 16.032 29.570 1.00 0.00 C ATOM 19 C CYS A 3 24.974 16.742 28.455 1.00 0.00 C ATOM 20 O CYS A 3 24.100 16.126 27.840 1.00 0.00 O ATOM 21 CB CYS A 3 27.071 15.415 29.050 1.00 0.00 C ATOM 22 SG CYS A 3 26.931 14.203 27.706 1.00 0.00 S ATOM 0 H CYS A 3 24.172 14.693 29.578 1.00 0.00 H new ATOM 0 HA CYS A 3 26.025 16.786 30.313 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.717 16.225 28.710 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.576 14.935 29.888 1.00 0.00 H new ATOM 27 N ILE A 4 25.245 18.030 28.197 1.00 0.00 N ATOM 28 CA ILE A 4 24.585 18.781 27.111 1.00 0.00 C ATOM 29 C ILE A 4 25.194 18.406 25.754 1.00 0.00 C ATOM 30 O ILE A 4 26.415 18.460 25.577 1.00 0.00 O ATOM 31 CB ILE A 4 24.638 20.309 27.353 1.00 0.00 C ATOM 32 CG1 ILE A 4 24.076 20.738 28.730 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.896 21.057 26.229 1.00 0.00 C ATOM 34 CD1 ILE A 4 22.590 20.423 28.965 1.00 0.00 C ATOM 0 H ILE A 4 25.921 18.579 28.728 1.00 0.00 H new ATOM 0 HA ILE A 4 23.532 18.501 27.102 1.00 0.00 H new ATOM 0 HB ILE A 4 25.694 20.579 27.349 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.661 20.250 29.510 1.00 0.00 H new ATOM 0 HG13 ILE A 4 24.225 21.812 28.845 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.942 22.130 26.414 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.366 20.833 25.271 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.854 20.738 26.206 1.00 0.00 H new ATOM 0 HD11 ILE A 4 22.298 20.764 29.958 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.987 20.934 28.214 1.00 0.00 H new ATOM 0 HD13 ILE A 4 22.430 19.348 28.889 1.00 0.00 H new ATOM 46 N LYS A 5 24.363 18.019 24.782 1.00 0.00 N ATOM 47 CA LYS A 5 24.824 17.521 23.475 1.00 0.00 C ATOM 48 C LYS A 5 25.090 18.626 22.444 1.00 0.00 C ATOM 49 O LYS A 5 24.567 19.737 22.530 1.00 0.00 O ATOM 50 CB LYS A 5 23.876 16.433 22.944 1.00 0.00 C ATOM 51 CG LYS A 5 24.023 15.110 23.711 1.00 0.00 C ATOM 52 CD LYS A 5 23.101 14.969 24.926 1.00 0.00 C ATOM 53 CE LYS A 5 23.581 13.801 25.791 1.00 0.00 C ATOM 54 NZ LYS A 5 22.594 13.440 26.830 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.348 18.041 24.876 1.00 0.00 H new ATOM 0 HA LYS A 5 25.801 17.068 23.643 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.846 16.782 23.020 1.00 0.00 H new ATOM 0 HB3 LYS A 5 24.078 16.262 21.887 1.00 0.00 H new ATOM 0 HG2 LYS A 5 23.828 14.285 23.026 1.00 0.00 H new ATOM 0 HG3 LYS A 5 25.057 15.011 24.043 1.00 0.00 H new ATOM 0 HD2 LYS A 5 23.102 15.891 25.507 1.00 0.00 H new ATOM 0 HD3 LYS A 5 22.075 14.798 24.601 1.00 0.00 H new ATOM 0 HE2 LYS A 5 23.773 12.935 25.157 1.00 0.00 H new ATOM 0 HE3 LYS A 5 24.526 14.065 26.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 23.091 13.088 27.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 22.034 14.279 27.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 21.962 12.699 26.466 1.00 0.00 H new ATOM 68 N TRP A 6 25.900 18.299 21.439 1.00 0.00 N ATOM 69 CA TRP A 6 26.326 19.205 20.367 1.00 0.00 C ATOM 70 C TRP A 6 25.137 19.773 19.565 1.00 0.00 C ATOM 71 O TRP A 6 24.194 19.054 19.217 1.00 0.00 O ATOM 72 CB TRP A 6 27.342 18.451 19.499 1.00 0.00 C ATOM 73 CG TRP A 6 28.093 19.229 18.457 1.00 0.00 C ATOM 74 CD1 TRP A 6 28.080 18.958 17.132 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.065 20.311 18.633 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.973 19.786 16.479 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.608 20.639 17.354 1.00 0.00 C ATOM 78 CE3 TRP A 6 29.572 21.030 19.739 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.583 21.630 17.177 1.00 0.00 C ATOM 80 CZ3 TRP A 6 30.554 22.027 19.571 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.057 22.334 18.296 1.00 0.00 C ATOM 0 H TRP A 6 26.293 17.363 21.343 1.00 0.00 H new ATOM 0 HA TRP A 6 26.802 20.089 20.790 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.073 17.991 20.164 1.00 0.00 H new ATOM 0 HB3 TRP A 6 26.815 17.641 18.995 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.465 18.208 16.657 1.00 0.00 H new ATOM 0 HE1 TRP A 6 29.141 19.768 15.473 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.201 20.812 20.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.966 21.850 16.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 30.924 22.562 20.433 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.803 23.106 18.177 1.00 0.00 H new ATOM 92 N ASN A 7 25.165 21.089 19.322 1.00 0.00 N ATOM 93 CA ASN A 7 24.087 21.936 18.774 1.00 0.00 C ATOM 94 C ASN A 7 22.756 21.912 19.569 1.00 0.00 C ATOM 95 O ASN A 7 21.730 22.396 19.080 1.00 0.00 O ATOM 96 CB ASN A 7 23.916 21.693 17.258 1.00 0.00 C ATOM 97 CG ASN A 7 23.503 22.923 16.449 1.00 0.00 C ATOM 98 OD1 ASN A 7 23.183 23.993 16.951 1.00 0.00 O ATOM 99 ND2 ASN A 7 23.525 22.830 15.142 1.00 0.00 N ATOM 0 H ASN A 7 26.004 21.636 19.517 1.00 0.00 H new ATOM 0 HA ASN A 7 24.417 22.966 18.908 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.856 21.312 16.858 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.169 20.913 17.112 1.00 0.00 H new ATOM 0 HD21 ASN A 7 23.279 23.637 14.569 1.00 0.00 H new ATOM 0 HD22 ASN A 7 23.788 21.950 14.698 1.00 0.00 H new ATOM 106 N HIS A 8 22.744 21.378 20.799 1.00 0.00 N ATOM 107 CA HIS A 8 21.587 21.457 21.697 1.00 0.00 C ATOM 108 C HIS A 8 21.533 22.801 22.439 1.00 0.00 C ATOM 109 O HIS A 8 22.565 23.434 22.693 1.00 0.00 O ATOM 110 CB HIS A 8 21.556 20.263 22.661 1.00 0.00 C ATOM 111 CG HIS A 8 20.184 19.960 23.213 1.00 0.00 C ATOM 112 ND1 HIS A 8 19.179 19.263 22.533 1.00 0.00 N ATOM 113 CD2 HIS A 8 19.722 20.296 24.453 1.00 0.00 C ATOM 114 CE1 HIS A 8 18.153 19.158 23.397 1.00 0.00 C ATOM 115 NE2 HIS A 8 18.448 19.772 24.557 1.00 0.00 N ATOM 0 H HIS A 8 23.539 20.879 21.198 1.00 0.00 H new ATOM 0 HA HIS A 8 20.687 21.404 21.085 1.00 0.00 H new ATOM 0 HB2 HIS A 8 21.932 19.380 22.143 1.00 0.00 H new ATOM 0 HB3 HIS A 8 22.236 20.460 23.490 1.00 0.00 H new ATOM 0 HD2 HIS A 8 20.250 20.862 25.206 1.00 0.00 H new ATOM 0 HE1 HIS A 8 17.222 18.651 23.188 1.00 0.00 H new ATOM 0 HE2 HIS A 8 17.837 19.839 25.371 1.00 0.00 H new ATOM 123 N SER A 9 20.324 23.251 22.781 1.00 0.00 N ATOM 124 CA SER A 9 20.077 24.511 23.484 1.00 0.00 C ATOM 125 C SER A 9 20.719 24.558 24.883 1.00 0.00 C ATOM 126 O SER A 9 20.737 23.569 25.622 1.00 0.00 O ATOM 127 CB SER A 9 18.569 24.765 23.527 1.00 0.00 C ATOM 128 OG SER A 9 17.881 23.845 24.356 1.00 0.00 O ATOM 0 H SER A 9 19.469 22.736 22.571 1.00 0.00 H new ATOM 0 HA SER A 9 20.562 25.316 22.931 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.386 25.778 23.886 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.166 24.707 22.516 1.00 0.00 H new ATOM 0 HG SER A 9 16.923 24.052 24.350 1.00 0.00 H new ATOM 134 N CYS A 10 21.291 25.712 25.242 1.00 0.00 N ATOM 135 CA CYS A 10 22.095 25.899 26.454 1.00 0.00 C ATOM 136 C CYS A 10 22.138 27.378 26.904 1.00 0.00 C ATOM 137 O CYS A 10 23.202 27.991 26.992 1.00 0.00 O ATOM 138 CB CYS A 10 23.491 25.305 26.209 1.00 0.00 C ATOM 139 SG CYS A 10 24.428 24.984 27.724 1.00 0.00 S ATOM 0 H CYS A 10 21.206 26.562 24.685 1.00 0.00 H new ATOM 0 HA CYS A 10 21.631 25.370 27.286 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.386 24.373 25.654 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.060 25.989 25.579 1.00 0.00 H new ATOM 144 N GLN A 11 20.965 27.968 27.147 1.00 0.00 N ATOM 145 CA GLN A 11 20.795 29.332 27.667 1.00 0.00 C ATOM 146 C GLN A 11 20.744 29.367 29.211 1.00 0.00 C ATOM 147 O GLN A 11 21.137 30.364 29.820 1.00 0.00 O ATOM 148 CB GLN A 11 19.517 29.909 27.021 1.00 0.00 C ATOM 149 CG GLN A 11 19.135 31.348 27.415 1.00 0.00 C ATOM 150 CD GLN A 11 20.141 32.409 26.971 1.00 0.00 C ATOM 151 OE1 GLN A 11 20.899 32.946 27.768 1.00 0.00 O ATOM 152 NE2 GLN A 11 20.192 32.759 25.703 1.00 0.00 N ATOM 0 H GLN A 11 20.076 27.496 26.982 1.00 0.00 H new ATOM 0 HA GLN A 11 21.656 29.947 27.405 1.00 0.00 H new ATOM 0 HB2 GLN A 11 19.636 29.872 25.938 1.00 0.00 H new ATOM 0 HB3 GLN A 11 18.683 29.254 27.272 1.00 0.00 H new ATOM 0 HG2 GLN A 11 18.162 31.584 26.985 1.00 0.00 H new ATOM 0 HG3 GLN A 11 19.025 31.399 28.498 1.00 0.00 H new ATOM 0 HE21 GLN A 11 19.567 32.320 25.027 1.00 0.00 H new ATOM 0 HE22 GLN A 11 20.857 33.469 25.396 1.00 0.00 H new ATOM 161 N THR A 12 20.239 28.315 29.871 1.00 0.00 N ATOM 162 CA THR A 12 20.107 28.226 31.340 1.00 0.00 C ATOM 163 C THR A 12 19.965 26.767 31.787 1.00 0.00 C ATOM 164 O THR A 12 18.939 26.127 31.551 1.00 0.00 O ATOM 165 CB THR A 12 18.901 29.056 31.831 1.00 0.00 C ATOM 166 OG1 THR A 12 19.176 30.432 31.687 1.00 0.00 O ATOM 167 CG2 THR A 12 18.575 28.864 33.311 1.00 0.00 C ATOM 0 H THR A 12 19.902 27.481 29.391 1.00 0.00 H new ATOM 0 HA THR A 12 21.014 28.636 31.785 1.00 0.00 H new ATOM 0 HB THR A 12 18.061 28.712 31.227 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.969 30.550 31.124 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.717 29.481 33.577 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.342 27.816 33.499 1.00 0.00 H new ATOM 0 HG23 THR A 12 19.434 29.158 33.914 1.00 0.00 H new ATOM 175 N THR A 13 20.999 26.249 32.447 1.00 0.00 N ATOM 176 CA THR A 13 21.069 24.918 33.083 1.00 0.00 C ATOM 177 C THR A 13 22.156 24.886 34.189 1.00 0.00 C ATOM 178 O THR A 13 22.627 25.941 34.627 1.00 0.00 O ATOM 179 CB THR A 13 21.261 23.844 31.988 1.00 0.00 C ATOM 180 OG1 THR A 13 21.111 22.553 32.528 1.00 0.00 O ATOM 181 CG2 THR A 13 22.623 23.897 31.290 1.00 0.00 C ATOM 0 H THR A 13 21.867 26.772 32.564 1.00 0.00 H new ATOM 0 HA THR A 13 20.133 24.694 33.596 1.00 0.00 H new ATOM 0 HB THR A 13 20.493 24.063 31.246 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.234 21.886 31.821 1.00 0.00 H new ATOM 0 HG21 THR A 13 22.677 23.111 30.537 1.00 0.00 H new ATOM 0 HG22 THR A 13 22.749 24.868 30.811 1.00 0.00 H new ATOM 0 HG23 THR A 13 23.414 23.750 32.025 1.00 0.00 H new ATOM 189 N THR A 14 22.563 23.704 34.669 1.00 0.00 N ATOM 190 CA THR A 14 23.566 23.482 35.746 1.00 0.00 C ATOM 191 C THR A 14 24.606 22.396 35.413 1.00 0.00 C ATOM 192 O THR A 14 25.254 21.846 36.305 1.00 0.00 O ATOM 193 CB THR A 14 22.886 23.189 37.100 1.00 0.00 C ATOM 194 OG1 THR A 14 21.932 22.156 36.965 1.00 0.00 O ATOM 195 CG2 THR A 14 22.165 24.408 37.667 1.00 0.00 C ATOM 0 H THR A 14 22.190 22.827 34.306 1.00 0.00 H new ATOM 0 HA THR A 14 24.118 24.419 35.824 1.00 0.00 H new ATOM 0 HB THR A 14 23.686 22.898 37.780 1.00 0.00 H new ATOM 0 HG1 THR A 14 21.512 21.983 37.833 1.00 0.00 H new ATOM 0 HG21 THR A 14 21.704 24.148 38.620 1.00 0.00 H new ATOM 0 HG22 THR A 14 22.881 25.216 37.819 1.00 0.00 H new ATOM 0 HG23 THR A 14 21.394 24.733 36.968 1.00 0.00 H new ATOM 203 N LEU A 15 24.788 22.072 34.127 1.00 0.00 N ATOM 204 CA LEU A 15 25.723 21.044 33.650 1.00 0.00 C ATOM 205 C LEU A 15 26.448 21.454 32.357 1.00 0.00 C ATOM 206 O LEU A 15 25.993 22.334 31.617 1.00 0.00 O ATOM 207 CB LEU A 15 25.009 19.683 33.526 1.00 0.00 C ATOM 208 CG LEU A 15 23.769 19.668 32.606 1.00 0.00 C ATOM 209 CD1 LEU A 15 23.736 18.388 31.771 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.478 19.725 33.424 1.00 0.00 C ATOM 0 H LEU A 15 24.277 22.528 33.371 1.00 0.00 H new ATOM 0 HA LEU A 15 26.510 20.939 34.397 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.724 18.949 33.155 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.706 19.359 34.521 1.00 0.00 H new ATOM 0 HG LEU A 15 23.838 20.543 31.959 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.855 18.395 31.129 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.634 18.332 31.155 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.696 17.523 32.433 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.620 19.713 32.751 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.430 18.862 34.089 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.462 20.640 34.016 1.00 0.00 H new ATOM 222 N LYS A 16 27.602 20.823 32.118 1.00 0.00 N ATOM 223 CA LYS A 16 28.515 21.097 30.995 1.00 0.00 C ATOM 224 C LYS A 16 28.192 20.278 29.734 1.00 0.00 C ATOM 225 O LYS A 16 27.349 19.377 29.743 1.00 0.00 O ATOM 226 CB LYS A 16 29.967 20.867 31.465 1.00 0.00 C ATOM 227 CG LYS A 16 30.437 21.950 32.454 1.00 0.00 C ATOM 228 CD LYS A 16 31.965 21.948 32.590 1.00 0.00 C ATOM 229 CE LYS A 16 32.456 23.102 33.476 1.00 0.00 C ATOM 230 NZ LYS A 16 33.883 23.415 33.217 1.00 0.00 N1+ ATOM 0 H LYS A 16 27.943 20.077 32.724 1.00 0.00 H new ATOM 0 HA LYS A 16 28.382 22.138 30.699 1.00 0.00 H new ATOM 0 HB2 LYS A 16 30.043 19.888 31.938 1.00 0.00 H new ATOM 0 HB3 LYS A 16 30.630 20.855 30.600 1.00 0.00 H new ATOM 0 HG2 LYS A 16 30.100 22.929 32.113 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.982 21.778 33.429 1.00 0.00 H new ATOM 0 HD2 LYS A 16 32.292 20.999 33.014 1.00 0.00 H new ATOM 0 HD3 LYS A 16 32.419 22.029 31.602 1.00 0.00 H new ATOM 0 HE2 LYS A 16 31.848 23.988 33.292 1.00 0.00 H new ATOM 0 HE3 LYS A 16 32.325 22.838 34.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 34.184 24.199 33.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 34.464 22.576 33.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 34.003 23.690 32.221 1.00 0.00 H new ATOM 244 N CYS A 17 28.875 20.605 28.636 1.00 0.00 N ATOM 245 CA CYS A 17 28.876 19.798 27.415 1.00 0.00 C ATOM 246 C CYS A 17 29.570 18.434 27.629 1.00 0.00 C ATOM 247 O CYS A 17 30.287 18.235 28.613 1.00 0.00 O ATOM 248 CB CYS A 17 29.573 20.585 26.304 1.00 0.00 C ATOM 249 SG CYS A 17 28.709 22.042 25.659 1.00 0.00 S ATOM 0 H CYS A 17 29.449 21.446 28.569 1.00 0.00 H new ATOM 0 HA CYS A 17 27.844 19.589 27.134 1.00 0.00 H new ATOM 0 HB2 CYS A 17 30.546 20.906 26.676 1.00 0.00 H new ATOM 0 HB3 CYS A 17 29.758 19.905 25.472 1.00 0.00 H new ATOM 254 N CYS A 18 29.398 17.495 26.694 1.00 0.00 N ATOM 255 CA CYS A 18 29.905 16.115 26.753 1.00 0.00 C ATOM 256 C CYS A 18 31.429 15.977 26.490 1.00 0.00 C ATOM 257 O CYS A 18 31.854 15.089 25.751 1.00 0.00 O ATOM 258 CB CYS A 18 29.071 15.241 25.798 1.00 0.00 C ATOM 259 SG CYS A 18 27.267 15.289 26.019 1.00 0.00 S ATOM 0 H CYS A 18 28.879 17.681 25.836 1.00 0.00 H new ATOM 0 HA CYS A 18 29.787 15.767 27.779 1.00 0.00 H new ATOM 0 HB2 CYS A 18 29.297 15.542 24.775 1.00 0.00 H new ATOM 0 HB3 CYS A 18 29.400 14.208 25.906 1.00 0.00 H new ATOM 264 N GLY A 19 32.255 16.863 27.055 1.00 0.00 N ATOM 265 CA GLY A 19 33.721 16.850 26.985 1.00 0.00 C ATOM 266 C GLY A 19 34.350 17.988 27.805 1.00 0.00 C ATOM 267 O GLY A 19 33.627 18.769 28.430 1.00 0.00 O ATOM 0 H GLY A 19 31.902 17.649 27.601 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.092 15.893 27.350 1.00 0.00 H new ATOM 0 HA3 GLY A 19 34.034 16.937 25.945 1.00 0.00 H new ATOM 271 N LYS A 20 35.688 18.094 27.815 1.00 0.00 N ATOM 272 CA LYS A 20 36.447 19.147 28.527 1.00 0.00 C ATOM 273 C LYS A 20 36.595 20.449 27.730 1.00 0.00 C ATOM 274 O LYS A 20 36.528 21.535 28.308 1.00 0.00 O ATOM 275 CB LYS A 20 37.859 18.651 28.895 1.00 0.00 C ATOM 276 CG LYS A 20 37.886 17.372 29.744 1.00 0.00 C ATOM 277 CD LYS A 20 39.322 17.070 30.193 1.00 0.00 C ATOM 278 CE LYS A 20 39.477 15.595 30.564 1.00 0.00 C ATOM 279 NZ LYS A 20 40.813 15.321 31.130 1.00 0.00 N1+ ATOM 0 H LYS A 20 36.291 17.438 27.319 1.00 0.00 H new ATOM 0 HA LYS A 20 35.861 19.363 29.420 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.418 18.474 27.976 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.378 19.442 29.436 1.00 0.00 H new ATOM 0 HG2 LYS A 20 37.241 17.490 30.615 1.00 0.00 H new ATOM 0 HG3 LYS A 20 37.493 16.535 29.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 40.018 17.324 29.394 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.579 17.694 31.049 1.00 0.00 H new ATOM 0 HE2 LYS A 20 38.710 15.317 31.287 1.00 0.00 H new ATOM 0 HE3 LYS A 20 39.321 14.977 29.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.887 14.312 31.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 41.543 15.564 30.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.951 15.893 31.987 1.00 0.00 H new ATOM 293 N CYS A 21 36.852 20.331 26.425 1.00 0.00 N ATOM 294 CA CYS A 21 37.216 21.432 25.525 1.00 0.00 C ATOM 295 C CYS A 21 35.993 22.053 24.818 1.00 0.00 C ATOM 296 O CYS A 21 36.060 23.197 24.364 1.00 0.00 O ATOM 297 CB CYS A 21 38.252 20.912 24.507 1.00 0.00 C ATOM 298 SG CYS A 21 39.625 19.953 25.228 1.00 0.00 S ATOM 0 H CYS A 21 36.811 19.431 25.946 1.00 0.00 H new ATOM 0 HA CYS A 21 37.650 22.237 26.118 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.739 20.289 23.775 1.00 0.00 H new ATOM 0 HB3 CYS A 21 38.667 21.763 23.967 1.00 0.00 H new ATOM 303 N VAL A 22 34.887 21.303 24.729 1.00 0.00 N ATOM 304 CA VAL A 22 33.576 21.718 24.196 1.00 0.00 C ATOM 305 C VAL A 22 32.743 22.470 25.248 1.00 0.00 C ATOM 306 O VAL A 22 32.755 22.110 26.428 1.00 0.00 O ATOM 307 CB VAL A 22 32.841 20.497 23.598 1.00 0.00 C ATOM 308 CG1 VAL A 22 32.660 19.337 24.586 1.00 0.00 C ATOM 309 CG2 VAL A 22 31.485 20.868 23.000 1.00 0.00 C ATOM 0 H VAL A 22 34.879 20.333 25.045 1.00 0.00 H new ATOM 0 HA VAL A 22 33.733 22.433 23.388 1.00 0.00 H new ATOM 0 HB VAL A 22 33.501 20.152 22.802 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.136 18.518 24.093 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.637 18.992 24.925 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.078 19.676 25.443 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.010 19.975 22.594 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.850 21.296 23.776 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.626 21.598 22.203 1.00 0.00 H new ATOM 319 N VAL A 23 32.028 23.526 24.836 1.00 0.00 N ATOM 320 CA VAL A 23 31.359 24.485 25.739 1.00 0.00 C ATOM 321 C VAL A 23 30.062 25.076 25.179 1.00 0.00 C ATOM 322 O VAL A 23 29.845 25.142 23.967 1.00 0.00 O ATOM 323 CB VAL A 23 32.299 25.652 26.122 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.641 25.192 26.690 1.00 0.00 C ATOM 325 CG2 VAL A 23 32.600 26.595 24.951 1.00 0.00 C ATOM 0 H VAL A 23 31.893 23.745 23.849 1.00 0.00 H new ATOM 0 HA VAL A 23 31.102 23.893 26.617 1.00 0.00 H new ATOM 0 HB VAL A 23 31.738 26.182 26.891 1.00 0.00 H new ATOM 0 HG11 VAL A 23 34.249 26.062 26.937 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.472 24.601 27.590 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.161 24.584 25.949 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.264 27.391 25.287 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.080 26.036 24.148 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.670 27.029 24.585 1.00 0.00 H new ATOM 335 N CYS A 24 29.207 25.565 26.081 1.00 0.00 N ATOM 336 CA CYS A 24 28.058 26.391 25.752 1.00 0.00 C ATOM 337 C CYS A 24 28.483 27.854 25.529 1.00 0.00 C ATOM 338 O CYS A 24 29.193 28.440 26.357 1.00 0.00 O ATOM 339 CB CYS A 24 27.025 26.262 26.873 1.00 0.00 C ATOM 340 SG CYS A 24 26.298 24.609 27.028 1.00 0.00 S ATOM 0 H CYS A 24 29.303 25.390 27.081 1.00 0.00 H new ATOM 0 HA CYS A 24 27.609 26.050 24.819 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.497 26.529 27.819 1.00 0.00 H new ATOM 0 HB3 CYS A 24 26.226 26.983 26.700 1.00 0.00 H new ATOM 345 N TYR A 25 28.033 28.456 24.425 1.00 0.00 N ATOM 346 CA TYR A 25 28.328 29.845 24.052 1.00 0.00 C ATOM 347 C TYR A 25 27.161 30.452 23.260 1.00 0.00 C ATOM 348 O TYR A 25 26.587 29.800 22.384 1.00 0.00 O ATOM 349 CB TYR A 25 29.646 29.892 23.253 1.00 0.00 C ATOM 350 CG TYR A 25 30.243 31.270 23.007 1.00 0.00 C ATOM 351 CD1 TYR A 25 31.373 31.698 23.731 1.00 0.00 C ATOM 352 CD2 TYR A 25 29.701 32.115 22.020 1.00 0.00 C ATOM 353 CE1 TYR A 25 31.943 32.962 23.485 1.00 0.00 C ATOM 354 CE2 TYR A 25 30.267 33.381 21.766 1.00 0.00 C ATOM 355 CZ TYR A 25 31.393 33.809 22.501 1.00 0.00 C ATOM 356 OH TYR A 25 31.971 35.016 22.239 1.00 0.00 O ATOM 0 H TYR A 25 27.438 27.980 23.747 1.00 0.00 H new ATOM 0 HA TYR A 25 28.451 30.446 24.953 1.00 0.00 H new ATOM 0 HB2 TYR A 25 30.386 29.289 23.780 1.00 0.00 H new ATOM 0 HB3 TYR A 25 29.476 29.416 22.287 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.806 31.052 24.480 1.00 0.00 H new ATOM 0 HD2 TYR A 25 28.842 31.790 21.451 1.00 0.00 H new ATOM 0 HE1 TYR A 25 32.804 33.284 24.052 1.00 0.00 H new ATOM 0 HE2 TYR A 25 29.839 34.023 21.010 1.00 0.00 H new ATOM 0 HH TYR A 25 31.468 35.473 21.533 1.00 0.00 H new ATOM 366 N CYS A 26 26.806 31.703 23.557 1.00 0.00 N ATOM 367 CA CYS A 26 25.762 32.434 22.837 1.00 0.00 C ATOM 368 C CYS A 26 26.385 33.142 21.617 1.00 0.00 C ATOM 369 O CYS A 26 27.056 34.170 21.764 1.00 0.00 O ATOM 370 CB CYS A 26 25.051 33.379 23.816 1.00 0.00 C ATOM 371 SG CYS A 26 24.507 32.671 25.410 1.00 0.00 S ATOM 0 H CYS A 26 27.237 32.241 24.309 1.00 0.00 H new ATOM 0 HA CYS A 26 24.999 31.763 22.442 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.720 34.213 24.027 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.176 33.791 23.313 1.00 0.00 H new ATOM 376 N HIS A 27 26.233 32.539 20.427 1.00 0.00 N ATOM 377 CA HIS A 27 26.940 32.910 19.185 1.00 0.00 C ATOM 378 C HIS A 27 26.075 33.550 18.084 1.00 0.00 C ATOM 379 O HIS A 27 26.591 33.831 16.996 1.00 0.00 O ATOM 380 CB HIS A 27 27.700 31.680 18.645 1.00 0.00 C ATOM 381 CG HIS A 27 26.843 30.549 18.122 1.00 0.00 C ATOM 382 ND1 HIS A 27 25.792 30.661 17.201 1.00 0.00 N ATOM 383 CD2 HIS A 27 27.064 29.225 18.359 1.00 0.00 C ATOM 384 CE1 HIS A 27 25.401 29.407 16.921 1.00 0.00 C ATOM 385 NE2 HIS A 27 26.153 28.527 17.599 1.00 0.00 N ATOM 0 H HIS A 27 25.595 31.754 20.296 1.00 0.00 H new ATOM 0 HA HIS A 27 27.630 33.706 19.467 1.00 0.00 H new ATOM 0 HB2 HIS A 27 28.361 32.009 17.843 1.00 0.00 H new ATOM 0 HB3 HIS A 27 28.334 31.291 19.442 1.00 0.00 H new ATOM 0 HD2 HIS A 27 27.810 28.804 19.017 1.00 0.00 H new ATOM 0 HE1 HIS A 27 24.598 29.145 16.248 1.00 0.00 H new ATOM 0 HE2 HIS A 27 26.065 27.512 17.558 1.00 0.00 H new ATOM 393 N THR A 28 24.778 33.766 18.321 1.00 0.00 N ATOM 394 CA THR A 28 23.823 34.311 17.337 1.00 0.00 C ATOM 395 C THR A 28 22.823 35.258 18.025 1.00 0.00 C ATOM 396 O THR A 28 21.735 34.832 18.412 1.00 0.00 O ATOM 397 CB THR A 28 23.119 33.178 16.558 1.00 0.00 C ATOM 398 OG1 THR A 28 24.069 32.472 15.788 1.00 0.00 O ATOM 399 CG2 THR A 28 22.090 33.672 15.538 1.00 0.00 C ATOM 0 H THR A 28 24.347 33.564 19.223 1.00 0.00 H new ATOM 0 HA THR A 28 24.375 34.898 16.603 1.00 0.00 H new ATOM 0 HB THR A 28 22.626 32.577 17.322 1.00 0.00 H new ATOM 0 HG1 THR A 28 24.639 31.939 16.380 1.00 0.00 H new ATOM 0 HG21 THR A 28 21.640 32.818 15.033 1.00 0.00 H new ATOM 0 HG22 THR A 28 21.314 34.241 16.050 1.00 0.00 H new ATOM 0 HG23 THR A 28 22.583 34.310 14.804 1.00 0.00 H new ATOM 407 N PRO A 29 23.159 36.557 18.167 1.00 0.00 N ATOM 408 CA PRO A 29 22.318 37.577 18.809 1.00 0.00 C ATOM 409 C PRO A 29 20.928 37.818 18.201 1.00 0.00 C ATOM 410 O PRO A 29 20.127 38.536 18.800 1.00 0.00 O ATOM 411 CB PRO A 29 23.137 38.867 18.748 1.00 0.00 C ATOM 412 CG PRO A 29 24.579 38.379 18.761 1.00 0.00 C ATOM 413 CD PRO A 29 24.479 37.119 17.908 1.00 0.00 C ATOM 0 HA PRO A 29 22.084 37.224 19.814 1.00 0.00 H new ATOM 0 HB2 PRO A 29 22.916 39.440 17.847 1.00 0.00 H new ATOM 0 HB3 PRO A 29 22.926 39.516 19.598 1.00 0.00 H new ATOM 0 HG2 PRO A 29 25.264 39.111 18.333 1.00 0.00 H new ATOM 0 HG3 PRO A 29 24.931 38.165 19.770 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.602 37.354 16.851 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.263 36.408 18.170 1.00 0.00 H new ATOM 421 N TRP A 30 20.629 37.233 17.037 1.00 0.00 N ATOM 422 CA TRP A 30 19.358 37.312 16.296 1.00 0.00 C ATOM 423 C TRP A 30 18.174 36.573 16.977 1.00 0.00 C ATOM 424 O TRP A 30 17.247 36.098 16.313 1.00 0.00 O ATOM 425 CB TRP A 30 19.634 36.810 14.863 1.00 0.00 C ATOM 426 CG TRP A 30 18.666 37.158 13.768 1.00 0.00 C ATOM 427 CD1 TRP A 30 17.636 38.036 13.828 1.00 0.00 C ATOM 428 CD2 TRP A 30 18.658 36.646 12.401 1.00 0.00 C ATOM 429 NE1 TRP A 30 16.992 38.086 12.607 1.00 0.00 N ATOM 430 CE2 TRP A 30 17.572 37.240 11.694 1.00 0.00 C ATOM 431 CE3 TRP A 30 19.456 35.729 11.684 1.00 0.00 C ATOM 432 CZ2 TRP A 30 17.287 36.930 10.357 1.00 0.00 C ATOM 433 CZ3 TRP A 30 19.179 35.411 10.341 1.00 0.00 C ATOM 434 CH2 TRP A 30 18.094 36.004 9.677 1.00 0.00 C ATOM 0 H TRP A 30 21.312 36.652 16.551 1.00 0.00 H new ATOM 0 HA TRP A 30 19.020 38.348 16.280 1.00 0.00 H new ATOM 0 HB2 TRP A 30 20.614 37.184 14.567 1.00 0.00 H new ATOM 0 HB3 TRP A 30 19.707 35.723 14.904 1.00 0.00 H new ATOM 0 HD1 TRP A 30 17.360 38.611 14.700 1.00 0.00 H new ATOM 0 HE1 TRP A 30 16.186 38.678 12.408 1.00 0.00 H new ATOM 0 HE3 TRP A 30 20.296 35.262 12.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.454 37.399 9.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.806 34.705 9.817 1.00 0.00 H new ATOM 0 HH2 TRP A 30 17.881 35.750 8.649 1.00 0.00 H new ATOM 445 N GLY A 31 18.210 36.444 18.304 1.00 0.00 N ATOM 446 CA GLY A 31 17.188 35.812 19.137 1.00 0.00 C ATOM 447 C GLY A 31 17.742 35.236 20.445 1.00 0.00 C ATOM 448 O GLY A 31 18.884 35.485 20.838 1.00 0.00 O ATOM 0 H GLY A 31 18.993 36.796 18.854 1.00 0.00 H new ATOM 0 HA2 GLY A 31 16.415 36.544 19.369 1.00 0.00 H new ATOM 0 HA3 GLY A 31 16.710 35.013 18.570 1.00 0.00 H new ATOM 452 N THR A 32 16.916 34.415 21.092 1.00 0.00 N ATOM 453 CA THR A 32 17.190 33.716 22.369 1.00 0.00 C ATOM 454 C THR A 32 18.281 32.627 22.250 1.00 0.00 C ATOM 455 O THR A 32 18.757 32.101 23.257 1.00 0.00 O ATOM 456 CB THR A 32 15.871 33.113 22.907 1.00 0.00 C ATOM 457 OG1 THR A 32 14.842 34.086 22.890 1.00 0.00 O ATOM 458 CG2 THR A 32 15.940 32.609 24.348 1.00 0.00 C ATOM 0 H THR A 32 15.987 34.201 20.730 1.00 0.00 H new ATOM 0 HA THR A 32 17.583 34.453 23.069 1.00 0.00 H new ATOM 0 HB THR A 32 15.677 32.268 22.247 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.013 33.691 23.231 1.00 0.00 H new ATOM 0 HG21 THR A 32 14.971 32.204 24.639 1.00 0.00 H new ATOM 0 HG22 THR A 32 16.697 31.829 24.425 1.00 0.00 H new ATOM 0 HG23 THR A 32 16.202 33.434 25.010 1.00 0.00 H new ATOM 466 N ASN A 33 18.691 32.309 21.017 1.00 0.00 N ATOM 467 CA ASN A 33 19.655 31.280 20.628 1.00 0.00 C ATOM 468 C ASN A 33 20.968 31.332 21.439 1.00 0.00 C ATOM 469 O ASN A 33 21.726 32.298 21.364 1.00 0.00 O ATOM 470 CB ASN A 33 19.888 31.471 19.114 1.00 0.00 C ATOM 471 CG ASN A 33 20.757 30.422 18.435 1.00 0.00 C ATOM 472 OD1 ASN A 33 21.660 29.828 19.008 1.00 0.00 O ATOM 473 ND2 ASN A 33 20.519 30.182 17.167 1.00 0.00 N ATOM 0 H ASN A 33 18.327 32.805 20.203 1.00 0.00 H new ATOM 0 HA ASN A 33 19.261 30.288 20.847 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.918 31.488 18.617 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.344 32.449 18.957 1.00 0.00 H new ATOM 0 HD21 ASN A 33 21.086 29.502 16.662 1.00 0.00 H new ATOM 0 HD22 ASN A 33 19.767 30.676 16.687 1.00 0.00 H new ATOM 480 N CYS A 34 21.244 30.261 22.182 1.00 0.00 N ATOM 481 CA CYS A 34 22.509 30.001 22.869 1.00 0.00 C ATOM 482 C CYS A 34 22.674 28.479 22.991 1.00 0.00 C ATOM 483 O CYS A 34 21.714 27.804 23.380 1.00 0.00 O ATOM 484 CB CYS A 34 22.494 30.715 24.224 1.00 0.00 C ATOM 485 SG CYS A 34 24.084 30.697 25.079 1.00 0.00 S ATOM 0 H CYS A 34 20.561 29.517 22.328 1.00 0.00 H new ATOM 0 HA CYS A 34 23.365 30.389 22.317 1.00 0.00 H new ATOM 0 HB2 CYS A 34 22.185 31.749 24.075 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.744 30.247 24.862 1.00 0.00 H new ATOM 490 N ARG A 35 23.833 27.906 22.624 1.00 0.00 N ATOM 491 CA ARG A 35 23.967 26.443 22.428 1.00 0.00 C ATOM 492 C ARG A 35 25.322 25.853 22.811 1.00 0.00 C ATOM 493 O ARG A 35 26.328 26.557 22.873 1.00 0.00 O ATOM 494 CB ARG A 35 23.704 26.104 20.943 1.00 0.00 C ATOM 495 CG ARG A 35 22.317 26.527 20.442 1.00 0.00 C ATOM 496 CD ARG A 35 22.068 26.030 19.020 1.00 0.00 C ATOM 497 NE ARG A 35 20.763 26.501 18.540 1.00 0.00 N ATOM 498 CZ ARG A 35 20.106 26.093 17.476 1.00 0.00 C ATOM 499 NH1 ARG A 35 20.551 25.176 16.665 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 18.948 26.619 17.230 1.00 0.00 N ATOM 0 H ARG A 35 24.693 28.429 22.456 1.00 0.00 H new ATOM 0 HA ARG A 35 23.235 25.998 23.102 1.00 0.00 H new ATOM 0 HB2 ARG A 35 24.464 26.589 20.330 1.00 0.00 H new ATOM 0 HB3 ARG A 35 23.818 25.029 20.801 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.551 26.131 21.108 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.233 27.613 20.470 1.00 0.00 H new ATOM 0 HD2 ARG A 35 22.857 26.387 18.359 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.101 24.941 18.997 1.00 0.00 H new ATOM 0 HE ARG A 35 20.314 27.229 19.096 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.454 24.734 16.840 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.997 24.900 15.854 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.568 27.330 17.854 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.416 26.322 16.412 1.00 0.00 H new ATOM 514 N CYS A 36 25.343 24.537 23.020 1.00 0.00 N ATOM 515 CA CYS A 36 26.568 23.740 23.127 1.00 0.00 C ATOM 516 C CYS A 36 27.117 23.528 21.704 1.00 0.00 C ATOM 517 O CYS A 36 26.864 22.508 21.066 1.00 0.00 O ATOM 518 CB CYS A 36 26.266 22.429 23.865 1.00 0.00 C ATOM 519 SG CYS A 36 27.700 21.336 24.035 1.00 0.00 S ATOM 0 H CYS A 36 24.493 23.983 23.122 1.00 0.00 H new ATOM 0 HA CYS A 36 27.335 24.248 23.712 1.00 0.00 H new ATOM 0 HB2 CYS A 36 25.880 22.663 24.857 1.00 0.00 H new ATOM 0 HB3 CYS A 36 25.477 21.897 23.333 1.00 0.00 H new ATOM 524 N ASP A 37 27.753 24.562 21.147 1.00 0.00 N ATOM 525 CA ASP A 37 28.133 24.644 19.726 1.00 0.00 C ATOM 526 C ASP A 37 29.447 25.435 19.527 1.00 0.00 C ATOM 527 O ASP A 37 29.609 26.189 18.565 1.00 0.00 O ATOM 528 CB ASP A 37 26.943 25.219 18.931 1.00 0.00 C ATOM 529 CG ASP A 37 27.050 25.058 17.407 1.00 0.00 C ATOM 530 OD1 ASP A 37 27.656 24.079 16.915 1.00 0.00 O ATOM 531 OD2 ASP A 37 26.489 25.911 16.676 1.00 0.00 O1- ATOM 0 H ASP A 37 28.026 25.387 21.681 1.00 0.00 H new ATOM 0 HA ASP A 37 28.349 23.648 19.341 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.028 24.733 19.270 1.00 0.00 H new ATOM 0 HB3 ASP A 37 26.846 26.279 19.165 1.00 0.00 H new ATOM 536 N ARG A 38 30.364 25.311 20.497 1.00 0.00 N ATOM 537 CA ARG A 38 31.665 25.999 20.593 1.00 0.00 C ATOM 538 C ARG A 38 32.710 25.060 21.215 1.00 0.00 C ATOM 539 O ARG A 38 32.372 24.247 22.073 1.00 0.00 O ATOM 540 CB ARG A 38 31.458 27.276 21.435 1.00 0.00 C ATOM 541 CG ARG A 38 32.710 28.106 21.779 1.00 0.00 C ATOM 542 CD ARG A 38 33.436 28.688 20.564 1.00 0.00 C ATOM 543 NE ARG A 38 32.597 29.631 19.813 1.00 0.00 N ATOM 544 CZ ARG A 38 32.635 30.947 19.860 1.00 0.00 C ATOM 545 NH1 ARG A 38 33.330 31.604 20.738 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 31.961 31.633 18.989 1.00 0.00 N ATOM 0 H ARG A 38 30.209 24.687 21.289 1.00 0.00 H new ATOM 0 HA ARG A 38 32.039 26.278 19.608 1.00 0.00 H new ATOM 0 HB2 ARG A 38 30.761 27.922 20.902 1.00 0.00 H new ATOM 0 HB3 ARG A 38 30.976 26.989 22.370 1.00 0.00 H new ATOM 0 HG2 ARG A 38 32.419 28.923 22.439 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.405 27.478 22.336 1.00 0.00 H new ATOM 0 HD2 ARG A 38 34.343 29.195 20.894 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.746 27.877 19.905 1.00 0.00 H new ATOM 0 HE ARG A 38 31.907 29.221 19.184 1.00 0.00 H new ATOM 0 HH11 ARG A 38 33.880 31.100 21.434 1.00 0.00 H new ATOM 0 HH12 ARG A 38 33.326 32.624 20.732 1.00 0.00 H new ATOM 0 HH21 ARG A 38 31.409 31.153 18.278 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.983 32.652 19.015 1.00 0.00 H new ATOM 560 N THR A 39 33.977 25.156 20.810 1.00 0.00 N ATOM 561 CA THR A 39 35.080 24.349 21.371 1.00 0.00 C ATOM 562 C THR A 39 36.440 25.068 21.306 1.00 0.00 C ATOM 563 O THR A 39 36.686 25.889 20.414 1.00 0.00 O ATOM 564 CB THR A 39 35.108 22.953 20.714 1.00 0.00 C ATOM 565 OG1 THR A 39 36.145 22.160 21.243 1.00 0.00 O ATOM 566 CG2 THR A 39 35.319 22.980 19.200 1.00 0.00 C ATOM 0 H THR A 39 34.277 25.799 20.078 1.00 0.00 H new ATOM 0 HA THR A 39 34.886 24.213 22.435 1.00 0.00 H new ATOM 0 HB THR A 39 34.123 22.540 20.931 1.00 0.00 H new ATOM 0 HG1 THR A 39 36.138 21.281 20.810 1.00 0.00 H new ATOM 0 HG21 THR A 39 35.326 21.960 18.815 1.00 0.00 H new ATOM 0 HG22 THR A 39 34.510 23.539 18.730 1.00 0.00 H new ATOM 0 HG23 THR A 39 36.271 23.460 18.974 1.00 0.00 H new ATOM 574 N ARG A 40 37.321 24.802 22.281 1.00 0.00 N ATOM 575 CA ARG A 40 38.712 25.299 22.349 1.00 0.00 C ATOM 576 C ARG A 40 39.610 24.519 21.383 1.00 0.00 C ATOM 577 O ARG A 40 39.607 23.289 21.400 1.00 0.00 O ATOM 578 CB ARG A 40 39.207 25.210 23.807 1.00 0.00 C ATOM 579 CG ARG A 40 40.689 25.600 23.957 1.00 0.00 C ATOM 580 CD ARG A 40 41.128 25.780 25.417 1.00 0.00 C ATOM 581 NE ARG A 40 40.931 24.567 26.238 1.00 0.00 N ATOM 582 CZ ARG A 40 41.818 23.629 26.508 1.00 0.00 C ATOM 583 NH1 ARG A 40 43.009 23.599 25.990 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 41.496 22.672 27.321 1.00 0.00 N ATOM 0 H ARG A 40 37.079 24.212 23.077 1.00 0.00 H new ATOM 0 HA ARG A 40 38.751 26.343 22.038 1.00 0.00 H new ATOM 0 HB2 ARG A 40 38.599 25.863 24.433 1.00 0.00 H new ATOM 0 HB3 ARG A 40 39.064 24.193 24.173 1.00 0.00 H new ATOM 0 HG2 ARG A 40 41.308 24.833 23.491 1.00 0.00 H new ATOM 0 HG3 ARG A 40 40.869 26.528 23.414 1.00 0.00 H new ATOM 0 HD2 ARG A 40 42.181 26.060 25.441 1.00 0.00 H new ATOM 0 HD3 ARG A 40 40.569 26.605 25.859 1.00 0.00 H new ATOM 0 HE ARG A 40 40.003 24.441 26.642 1.00 0.00 H new ATOM 0 HH11 ARG A 40 43.300 24.327 25.337 1.00 0.00 H new ATOM 0 HH12 ARG A 40 43.653 22.848 26.236 1.00 0.00 H new ATOM 0 HH21 ARG A 40 40.567 22.652 27.742 1.00 0.00 H new ATOM 0 HH22 ARG A 40 42.171 21.939 27.539 1.00 0.00 H new ATOM 598 N LEU A 41 40.388 25.215 20.551 1.00 0.00 N ATOM 599 CA LEU A 41 41.225 24.587 19.520 1.00 0.00 C ATOM 600 C LEU A 41 42.545 24.012 20.083 1.00 0.00 C ATOM 601 O LEU A 41 43.170 24.609 20.966 1.00 0.00 O ATOM 602 CB LEU A 41 41.432 25.612 18.384 1.00 0.00 C ATOM 603 CG LEU A 41 42.224 25.099 17.166 1.00 0.00 C ATOM 604 CD1 LEU A 41 41.546 23.922 16.461 1.00 0.00 C ATOM 605 CD2 LEU A 41 42.396 26.221 16.141 1.00 0.00 C ATOM 0 H LEU A 41 40.457 26.232 20.571 1.00 0.00 H new ATOM 0 HA LEU A 41 40.716 23.711 19.118 1.00 0.00 H new ATOM 0 HB2 LEU A 41 40.454 25.953 18.043 1.00 0.00 H new ATOM 0 HB3 LEU A 41 41.948 26.481 18.792 1.00 0.00 H new ATOM 0 HG LEU A 41 43.185 24.761 17.553 1.00 0.00 H new ATOM 0 HD11 LEU A 41 42.153 23.607 15.612 1.00 0.00 H new ATOM 0 HD12 LEU A 41 41.440 23.092 17.159 1.00 0.00 H new ATOM 0 HD13 LEU A 41 40.561 24.227 16.109 1.00 0.00 H new ATOM 0 HD21 LEU A 41 42.957 25.848 15.284 1.00 0.00 H new ATOM 0 HD22 LEU A 41 41.416 26.566 15.811 1.00 0.00 H new ATOM 0 HD23 LEU A 41 42.938 27.050 16.596 1.00 0.00 H new ATOM 617 N PHE A 42 42.974 22.860 19.553 1.00 0.00 N ATOM 618 CA PHE A 42 44.215 22.142 19.884 1.00 0.00 C ATOM 619 C PHE A 42 44.443 21.943 21.398 1.00 0.00 C ATOM 620 O PHE A 42 45.496 22.305 21.930 1.00 0.00 O ATOM 621 CB PHE A 42 45.430 22.767 19.160 1.00 0.00 C ATOM 622 CG PHE A 42 45.366 22.815 17.639 1.00 0.00 C ATOM 623 CD1 PHE A 42 45.660 24.014 16.958 1.00 0.00 C ATOM 624 CD2 PHE A 42 45.067 21.658 16.893 1.00 0.00 C ATOM 625 CE1 PHE A 42 45.615 24.064 15.553 1.00 0.00 C ATOM 626 CE2 PHE A 42 45.030 21.706 15.487 1.00 0.00 C ATOM 627 CZ PHE A 42 45.299 22.910 14.816 1.00 0.00 C ATOM 0 H PHE A 42 42.433 22.373 18.838 1.00 0.00 H new ATOM 0 HA PHE A 42 44.095 21.128 19.502 1.00 0.00 H new ATOM 0 HB2 PHE A 42 45.559 23.785 19.528 1.00 0.00 H new ATOM 0 HB3 PHE A 42 46.321 22.209 19.446 1.00 0.00 H new ATOM 0 HD1 PHE A 42 45.921 24.899 17.518 1.00 0.00 H new ATOM 0 HD2 PHE A 42 44.865 20.728 17.403 1.00 0.00 H new ATOM 0 HE1 PHE A 42 45.824 24.991 15.040 1.00 0.00 H new ATOM 0 HE2 PHE A 42 44.794 20.816 14.923 1.00 0.00 H new ATOM 0 HZ PHE A 42 45.263 22.949 13.737 1.00 0.00 H new ATOM 637 N CYS A 43 43.465 21.382 22.116 1.00 0.00 N ATOM 638 CA CYS A 43 43.633 21.035 23.531 1.00 0.00 C ATOM 639 C CYS A 43 44.499 19.765 23.706 1.00 0.00 C ATOM 640 O CYS A 43 44.096 18.655 23.339 1.00 0.00 O ATOM 641 CB CYS A 43 42.268 20.986 24.237 1.00 0.00 C ATOM 642 SG CYS A 43 41.040 19.738 23.766 1.00 0.00 S ATOM 0 H CYS A 43 42.544 21.158 21.738 1.00 0.00 H new ATOM 0 HA CYS A 43 44.198 21.821 24.032 1.00 0.00 H new ATOM 0 HB2 CYS A 43 42.460 20.864 25.303 1.00 0.00 H new ATOM 0 HB3 CYS A 43 41.802 21.963 24.107 1.00 0.00 H new ATOM 647 N THR A 44 45.714 19.936 24.241 1.00 0.00 N ATOM 648 CA THR A 44 46.745 18.882 24.405 1.00 0.00 C ATOM 649 C THR A 44 47.234 18.720 25.849 1.00 0.00 C ATOM 650 O THR A 44 47.978 17.783 26.151 1.00 0.00 O ATOM 651 CB THR A 44 47.966 19.143 23.503 1.00 0.00 C ATOM 652 OG1 THR A 44 48.608 20.342 23.876 1.00 0.00 O ATOM 653 CG2 THR A 44 47.619 19.240 22.018 1.00 0.00 C ATOM 0 H THR A 44 46.026 20.843 24.587 1.00 0.00 H new ATOM 0 HA THR A 44 46.248 17.958 24.112 1.00 0.00 H new ATOM 0 HB THR A 44 48.619 18.282 23.644 1.00 0.00 H new ATOM 0 HG1 THR A 44 49.383 20.493 23.295 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.527 19.425 21.444 1.00 0.00 H new ATOM 0 HG22 THR A 44 47.165 18.305 21.689 1.00 0.00 H new ATOM 0 HG23 THR A 44 46.917 20.059 21.861 1.00 0.00 H new ATOM 661 N GLU A 45 46.832 19.619 26.747 1.00 0.00 N ATOM 662 CA GLU A 45 47.282 19.677 28.141 1.00 0.00 C ATOM 663 C GLU A 45 46.766 18.518 29.017 1.00 0.00 C ATOM 664 O GLU A 45 45.928 17.713 28.593 1.00 0.00 O ATOM 665 CB GLU A 45 46.944 21.057 28.745 1.00 0.00 C ATOM 666 CG GLU A 45 45.462 21.306 29.070 1.00 0.00 C ATOM 667 CD GLU A 45 44.531 21.247 27.852 1.00 0.00 C ATOM 668 OE1 GLU A 45 44.904 21.729 26.755 1.00 0.00 O ATOM 669 OE2 GLU A 45 43.392 20.743 27.987 1.00 0.00 O1- ATOM 0 H GLU A 45 46.161 20.353 26.518 1.00 0.00 H new ATOM 0 HA GLU A 45 48.364 19.548 28.130 1.00 0.00 H new ATOM 0 HB2 GLU A 45 47.522 21.182 29.660 1.00 0.00 H new ATOM 0 HB3 GLU A 45 47.277 21.827 28.050 1.00 0.00 H new ATOM 0 HG2 GLU A 45 45.133 20.567 29.800 1.00 0.00 H new ATOM 0 HG3 GLU A 45 45.364 22.284 29.540 1.00 0.00 H new ATOM 676 N ASP A 46 47.299 18.464 30.242 1.00 0.00 N ATOM 677 CA ASP A 46 47.188 17.373 31.227 1.00 0.00 C ATOM 678 C ASP A 46 45.766 16.868 31.477 1.00 0.00 C ATOM 679 O ASP A 46 44.900 17.669 31.902 1.00 0.00 O ATOM 680 CB ASP A 46 47.847 17.793 32.562 1.00 0.00 C ATOM 681 CG ASP A 46 49.213 18.485 32.460 1.00 0.00 C ATOM 682 OD1 ASP A 46 49.974 18.243 31.491 1.00 0.00 O ATOM 683 OD2 ASP A 46 49.529 19.316 33.345 1.00 0.00 O1- ATOM 684 OXT ASP A 46 45.561 15.639 31.344 1.00 0.00 O1- ATOM 0 H ASP A 46 47.861 19.236 30.601 1.00 0.00 H new ATOM 0 HA ASP A 46 47.718 16.530 30.784 1.00 0.00 H new ATOM 0 HB2 ASP A 46 47.163 18.462 33.085 1.00 0.00 H new ATOM 0 HB3 ASP A 46 47.960 16.904 33.182 1.00 0.00 H new TER 689 ASP A 46