USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, 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 Single : A 1 ALA N :NH3+ 178:sc= 0 (180deg=-0.00529) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 8:sc= 0.417 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00166 USER MOD Single : A 10 SER OG : rot 45:sc= 0.0594 USER MOD Single : A 11 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.0058) USER MOD Single : A 14 THR OG1 : rot -98:sc= -0.283 USER MOD Single : A 16 ASN : amide:sc= -0.0584 K(o=-0.058,f=-2.7!) USER MOD Single : A 18 SER OG : rot 170:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= -0.0195 (180deg=-0.141) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.0078 (180deg=-0.193) USER MOD Single : A 40 HIS : no HD1:sc= -0.0973 K(o=-0.097,f=-0.65) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.942 -15.374 -16.884 1.00 0.00 N ATOM 2 CA ALA A 1 -4.488 -14.000 -16.849 1.00 0.00 C ATOM 3 C ALA A 1 -4.766 -13.572 -15.410 1.00 0.00 C ATOM 4 O ALA A 1 -5.847 -13.071 -15.092 1.00 0.00 O ATOM 5 CB ALA A 1 -5.754 -13.912 -17.688 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.790 -15.662 -17.872 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.037 -15.401 -16.372 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.614 -16.026 -16.432 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.747 -13.321 -17.271 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.144 -12.895 -17.652 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.526 -14.177 -18.720 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.501 -14.601 -17.293 1.00 0.00 H new ATOM 13 N THR A 2 -3.787 -13.779 -14.541 1.00 0.00 N ATOM 14 CA THR A 2 -3.915 -13.422 -13.138 1.00 0.00 C ATOM 15 C THR A 2 -3.847 -11.907 -12.953 1.00 0.00 C ATOM 16 O THR A 2 -2.994 -11.240 -13.545 1.00 0.00 O ATOM 17 CB THR A 2 -2.813 -14.102 -12.304 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.774 -15.502 -12.616 1.00 0.00 O ATOM 19 CG2 THR A 2 -3.064 -13.924 -10.814 1.00 0.00 C ATOM 0 H THR A 2 -2.889 -14.196 -14.787 1.00 0.00 H new ATOM 0 HA THR A 2 -4.887 -13.771 -12.791 1.00 0.00 H new ATOM 0 HB THR A 2 -1.859 -13.636 -12.550 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.072 -15.936 -12.087 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.270 -14.414 -10.250 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.078 -12.861 -10.572 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.024 -14.369 -10.551 1.00 0.00 H new ATOM 27 N CYS A 3 -4.759 -11.377 -12.138 1.00 0.00 N ATOM 28 CA CYS A 3 -4.839 -9.950 -11.860 1.00 0.00 C ATOM 29 C CYS A 3 -5.194 -9.189 -13.133 1.00 0.00 C ATOM 30 O CYS A 3 -5.735 -9.769 -14.076 1.00 0.00 O ATOM 31 CB CYS A 3 -3.522 -9.450 -11.251 1.00 0.00 C ATOM 32 SG CYS A 3 -2.986 -10.410 -9.792 1.00 0.00 S ATOM 0 H CYS A 3 -5.464 -11.931 -11.652 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.628 -9.770 -11.130 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.741 -9.491 -12.010 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.636 -8.404 -10.966 1.00 0.00 H new ATOM 37 N ASP A 4 -4.909 -7.903 -13.166 1.00 0.00 N ATOM 38 CA ASP A 4 -5.221 -7.092 -14.335 1.00 0.00 C ATOM 39 C ASP A 4 -4.039 -6.204 -14.698 1.00 0.00 C ATOM 40 O ASP A 4 -3.511 -5.483 -13.850 1.00 0.00 O ATOM 41 CB ASP A 4 -6.458 -6.228 -14.069 1.00 0.00 C ATOM 42 CG ASP A 4 -7.026 -5.598 -15.329 1.00 0.00 C ATOM 43 OD1 ASP A 4 -6.626 -6.002 -16.443 1.00 0.00 O ATOM 44 OD2 ASP A 4 -7.898 -4.711 -15.213 1.00 0.00 O ATOM 0 H ASP A 4 -4.464 -7.395 -12.402 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.429 -7.761 -15.170 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.227 -6.840 -13.597 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.199 -5.441 -13.361 1.00 0.00 H new ATOM 49 N LEU A 5 -3.634 -6.257 -15.958 1.00 0.00 N ATOM 50 CA LEU A 5 -2.520 -5.452 -16.440 1.00 0.00 C ATOM 51 C LEU A 5 -2.914 -3.985 -16.495 1.00 0.00 C ATOM 52 O LEU A 5 -4.035 -3.652 -16.885 1.00 0.00 O ATOM 53 CB LEU A 5 -2.054 -5.922 -17.823 1.00 0.00 C ATOM 54 CG LEU A 5 -1.081 -7.106 -17.830 1.00 0.00 C ATOM 55 CD1 LEU A 5 -1.730 -8.356 -17.258 1.00 0.00 C ATOM 56 CD2 LEU A 5 -0.576 -7.368 -19.240 1.00 0.00 C ATOM 0 H LEU A 5 -4.062 -6.851 -16.668 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.692 -5.574 -15.742 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.932 -6.194 -18.409 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.579 -5.082 -18.331 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.233 -6.848 -17.195 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.015 -9.178 -17.277 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.040 -8.167 -16.230 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.602 -8.620 -17.857 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.114 -8.212 -19.228 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.419 -7.598 -19.892 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.060 -6.483 -19.612 1.00 0.00 H new ATOM 68 N ALA A 6 -1.988 -3.123 -16.094 1.00 0.00 N ATOM 69 CA ALA A 6 -2.213 -1.683 -16.083 1.00 0.00 C ATOM 70 C ALA A 6 -3.401 -1.322 -15.196 1.00 0.00 C ATOM 71 O ALA A 6 -4.337 -0.652 -15.634 1.00 0.00 O ATOM 72 CB ALA A 6 -2.407 -1.152 -17.497 1.00 0.00 C ATOM 0 H ALA A 6 -1.062 -3.401 -15.768 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.326 -1.208 -15.664 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.573 -0.075 -17.462 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.517 -1.363 -18.090 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.270 -1.638 -17.953 1.00 0.00 H new ATOM 78 N SER A 7 -3.352 -1.770 -13.946 1.00 0.00 N ATOM 79 CA SER A 7 -4.415 -1.494 -12.988 1.00 0.00 C ATOM 80 C SER A 7 -4.542 0.008 -12.753 1.00 0.00 C ATOM 81 O SER A 7 -5.641 0.536 -12.577 1.00 0.00 O ATOM 82 CB SER A 7 -4.141 -2.226 -11.673 1.00 0.00 C ATOM 83 OG SER A 7 -3.986 -3.622 -11.892 1.00 0.00 O ATOM 0 H SER A 7 -2.584 -2.328 -13.572 1.00 0.00 H new ATOM 0 HA SER A 7 -5.359 -1.856 -13.396 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.240 -1.824 -11.210 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.962 -2.052 -10.977 1.00 0.00 H new ATOM 0 HG SER A 7 -3.964 -3.802 -12.855 1.00 0.00 H new ATOM 89 N PHE A 8 -3.407 0.685 -12.781 1.00 0.00 N ATOM 90 CA PHE A 8 -3.365 2.128 -12.601 1.00 0.00 C ATOM 91 C PHE A 8 -4.017 2.831 -13.787 1.00 0.00 C ATOM 92 O PHE A 8 -3.778 2.478 -14.943 1.00 0.00 O ATOM 93 CB PHE A 8 -1.919 2.616 -12.440 1.00 0.00 C ATOM 94 CG PHE A 8 -1.784 4.116 -12.469 1.00 0.00 C ATOM 95 CD1 PHE A 8 -2.456 4.908 -11.552 1.00 0.00 C ATOM 96 CD2 PHE A 8 -0.998 4.733 -13.430 1.00 0.00 C ATOM 97 CE1 PHE A 8 -2.347 6.284 -11.590 1.00 0.00 C ATOM 98 CE2 PHE A 8 -0.883 6.109 -13.472 1.00 0.00 C ATOM 99 CZ PHE A 8 -1.559 6.886 -12.551 1.00 0.00 C ATOM 0 H PHE A 8 -2.494 0.255 -12.928 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.918 2.371 -11.694 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.520 2.241 -11.497 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.309 2.189 -13.236 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.073 4.443 -10.798 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.469 4.131 -14.154 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.877 6.889 -10.869 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.265 6.577 -14.224 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.471 7.962 -12.583 1.00 0.00 H new ATOM 109 N SER A 9 -4.832 3.829 -13.496 1.00 0.00 N ATOM 110 CA SER A 9 -5.506 4.589 -14.528 1.00 0.00 C ATOM 111 C SER A 9 -5.591 6.055 -14.117 1.00 0.00 C ATOM 112 O SER A 9 -6.185 6.388 -13.092 1.00 0.00 O ATOM 113 CB SER A 9 -6.902 4.011 -14.775 1.00 0.00 C ATOM 114 OG SER A 9 -6.823 2.619 -15.049 1.00 0.00 O ATOM 0 H SER A 9 -5.043 4.132 -12.545 1.00 0.00 H new ATOM 0 HA SER A 9 -4.938 4.522 -15.456 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.532 4.181 -13.902 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.372 4.526 -15.612 1.00 0.00 H new ATOM 0 HG SER A 9 -7.723 2.264 -15.203 1.00 0.00 H new ATOM 120 N SER A 10 -4.978 6.916 -14.912 1.00 0.00 N ATOM 121 CA SER A 10 -4.967 8.343 -14.637 1.00 0.00 C ATOM 122 C SER A 10 -6.050 9.047 -15.445 1.00 0.00 C ATOM 123 O SER A 10 -6.083 8.935 -16.675 1.00 0.00 O ATOM 124 CB SER A 10 -3.587 8.922 -14.966 1.00 0.00 C ATOM 125 OG SER A 10 -3.125 8.465 -16.230 1.00 0.00 O ATOM 0 H SER A 10 -4.478 6.649 -15.760 1.00 0.00 H new ATOM 0 HA SER A 10 -5.173 8.504 -13.579 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.637 10.011 -14.966 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.876 8.636 -14.191 1.00 0.00 H new ATOM 0 HG SER A 10 -3.852 8.524 -16.885 1.00 0.00 H new ATOM 131 N GLN A 11 -6.939 9.759 -14.758 1.00 0.00 N ATOM 132 CA GLN A 11 -8.024 10.470 -15.423 1.00 0.00 C ATOM 133 C GLN A 11 -8.783 11.367 -14.444 1.00 0.00 C ATOM 134 O GLN A 11 -10.015 11.448 -14.489 1.00 0.00 O ATOM 135 CB GLN A 11 -8.991 9.474 -16.074 1.00 0.00 C ATOM 136 CG GLN A 11 -9.646 8.519 -15.090 1.00 0.00 C ATOM 137 CD GLN A 11 -10.680 7.637 -15.752 1.00 0.00 C ATOM 138 OE1 GLN A 11 -10.344 6.693 -16.469 1.00 0.00 O ATOM 139 NE2 GLN A 11 -11.943 7.957 -15.538 1.00 0.00 N ATOM 0 H GLN A 11 -6.929 9.858 -13.743 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.585 11.103 -16.194 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.769 10.028 -16.600 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.451 8.895 -16.823 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.881 7.895 -14.628 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.117 9.091 -14.290 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.174 8.748 -14.936 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.688 7.414 -15.974 1.00 0.00 H new ATOM 148 N TRP A 12 -8.041 12.042 -13.568 1.00 0.00 N ATOM 149 CA TRP A 12 -8.630 12.938 -12.574 1.00 0.00 C ATOM 150 C TRP A 12 -9.512 12.160 -11.603 1.00 0.00 C ATOM 151 O TRP A 12 -10.673 12.514 -11.379 1.00 0.00 O ATOM 152 CB TRP A 12 -9.430 14.067 -13.241 1.00 0.00 C ATOM 153 CG TRP A 12 -8.590 15.204 -13.747 1.00 0.00 C ATOM 154 CD1 TRP A 12 -8.663 16.506 -13.341 1.00 0.00 C ATOM 155 CD2 TRP A 12 -7.567 15.158 -14.755 1.00 0.00 C ATOM 156 NE1 TRP A 12 -7.748 17.267 -14.024 1.00 0.00 N ATOM 157 CE2 TRP A 12 -7.065 16.465 -14.897 1.00 0.00 C ATOM 158 CE3 TRP A 12 -7.025 14.144 -15.549 1.00 0.00 C ATOM 159 CZ2 TRP A 12 -6.050 16.782 -15.796 1.00 0.00 C ATOM 160 CZ3 TRP A 12 -6.018 14.460 -16.440 1.00 0.00 C ATOM 161 CH2 TRP A 12 -5.541 15.769 -16.557 1.00 0.00 C ATOM 0 H TRP A 12 -7.023 11.985 -13.527 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.813 13.393 -12.014 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.998 13.651 -14.074 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.154 14.456 -12.525 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.343 16.882 -12.591 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.601 18.269 -13.901 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.387 13.130 -15.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.679 17.792 -15.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.592 13.683 -17.057 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.753 15.983 -17.264 1.00 0.00 H new ATOM 172 N VAL A 13 -8.934 11.103 -11.036 1.00 0.00 N ATOM 173 CA VAL A 13 -9.608 10.227 -10.079 1.00 0.00 C ATOM 174 C VAL A 13 -10.605 9.303 -10.772 1.00 0.00 C ATOM 175 O VAL A 13 -11.461 9.741 -11.542 1.00 0.00 O ATOM 176 CB VAL A 13 -10.320 11.019 -8.957 1.00 0.00 C ATOM 177 CG1 VAL A 13 -11.054 10.079 -8.011 1.00 0.00 C ATOM 178 CG2 VAL A 13 -9.324 11.871 -8.186 1.00 0.00 C ATOM 0 H VAL A 13 -7.972 10.827 -11.231 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.826 9.622 -9.620 1.00 0.00 H new ATOM 0 HB VAL A 13 -11.053 11.678 -9.424 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.547 10.659 -7.231 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.800 9.512 -8.568 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.341 9.391 -7.556 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.845 12.420 -7.402 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.566 11.229 -7.737 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.846 12.576 -8.866 1.00 0.00 H new ATOM 188 N THR A 14 -10.477 8.017 -10.486 1.00 0.00 N ATOM 189 CA THR A 14 -11.340 6.997 -11.054 1.00 0.00 C ATOM 190 C THR A 14 -12.793 7.170 -10.611 1.00 0.00 C ATOM 191 O THR A 14 -13.063 7.545 -9.468 1.00 0.00 O ATOM 192 CB THR A 14 -10.835 5.612 -10.637 1.00 0.00 C ATOM 193 OG1 THR A 14 -10.173 5.721 -9.371 1.00 0.00 O ATOM 194 CG2 THR A 14 -9.877 5.043 -11.675 1.00 0.00 C ATOM 0 H THR A 14 -9.768 7.651 -9.850 1.00 0.00 H new ATOM 0 HA THR A 14 -11.310 7.098 -12.139 1.00 0.00 H new ATOM 0 HB THR A 14 -11.685 4.935 -10.559 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.205 5.778 -9.512 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.534 4.060 -11.353 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.390 4.953 -12.633 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.020 5.708 -11.783 1.00 0.00 H new ATOM 202 N PRO A 15 -13.748 6.915 -11.517 1.00 0.00 N ATOM 203 CA PRO A 15 -15.176 7.052 -11.225 1.00 0.00 C ATOM 204 C PRO A 15 -15.693 5.946 -10.308 1.00 0.00 C ATOM 205 O PRO A 15 -16.248 6.218 -9.244 1.00 0.00 O ATOM 206 CB PRO A 15 -15.851 6.952 -12.602 1.00 0.00 C ATOM 207 CG PRO A 15 -14.744 6.983 -13.606 1.00 0.00 C ATOM 208 CD PRO A 15 -13.519 6.485 -12.899 1.00 0.00 C ATOM 0 HA PRO A 15 -15.385 7.985 -10.702 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -16.429 6.032 -12.687 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -16.543 7.779 -12.758 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.980 6.354 -14.464 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -14.591 7.994 -13.984 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -13.420 5.402 -12.975 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -12.608 6.919 -13.312 1.00 0.00 H new ATOM 216 N ASN A 16 -15.518 4.700 -10.735 1.00 0.00 N ATOM 217 CA ASN A 16 -15.982 3.552 -9.964 1.00 0.00 C ATOM 218 C ASN A 16 -15.168 3.389 -8.684 1.00 0.00 C ATOM 219 O ASN A 16 -15.703 3.521 -7.581 1.00 0.00 O ATOM 220 CB ASN A 16 -15.897 2.270 -10.803 1.00 0.00 C ATOM 221 CG ASN A 16 -16.636 2.375 -12.127 1.00 0.00 C ATOM 222 OD1 ASN A 16 -16.315 3.215 -12.968 1.00 0.00 O ATOM 223 ND2 ASN A 16 -17.626 1.522 -12.328 1.00 0.00 N ATOM 0 H ASN A 16 -15.057 4.459 -11.613 1.00 0.00 H new ATOM 0 HA ASN A 16 -17.023 3.730 -9.693 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -14.850 2.037 -10.996 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -16.308 1.439 -10.229 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -18.151 1.547 -13.202 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -17.865 0.839 -11.609 1.00 0.00 H new ATOM 230 N ASP A 17 -13.877 3.115 -8.840 1.00 0.00 N ATOM 231 CA ASP A 17 -12.973 2.939 -7.704 1.00 0.00 C ATOM 232 C ASP A 17 -11.548 2.761 -8.211 1.00 0.00 C ATOM 233 O ASP A 17 -11.324 2.087 -9.215 1.00 0.00 O ATOM 234 CB ASP A 17 -13.378 1.722 -6.862 1.00 0.00 C ATOM 235 CG ASP A 17 -12.841 1.783 -5.443 1.00 0.00 C ATOM 236 OD1 ASP A 17 -11.606 1.797 -5.261 1.00 0.00 O ATOM 237 OD2 ASP A 17 -13.664 1.837 -4.498 1.00 0.00 O ATOM 0 H ASP A 17 -13.428 3.009 -9.750 1.00 0.00 H new ATOM 0 HA ASP A 17 -13.033 3.826 -7.074 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -14.465 1.653 -6.831 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.014 0.815 -7.345 1.00 0.00 H new ATOM 242 N SER A 18 -10.595 3.383 -7.536 1.00 0.00 N ATOM 243 CA SER A 18 -9.198 3.301 -7.941 1.00 0.00 C ATOM 244 C SER A 18 -8.634 1.899 -7.722 1.00 0.00 C ATOM 245 O SER A 18 -7.756 1.472 -8.465 1.00 0.00 O ATOM 246 CB SER A 18 -8.369 4.343 -7.190 1.00 0.00 C ATOM 247 OG SER A 18 -8.491 4.197 -5.784 1.00 0.00 O ATOM 0 H SER A 18 -10.762 3.951 -6.705 1.00 0.00 H new ATOM 0 HA SER A 18 -9.143 3.512 -9.009 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.321 4.249 -7.476 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.691 5.343 -7.481 1.00 0.00 H new ATOM 0 HG SER A 18 -7.830 4.767 -5.337 1.00 0.00 H new ATOM 253 N LEU A 19 -9.157 1.223 -6.683 1.00 0.00 N ATOM 254 CA LEU A 19 -8.786 -0.144 -6.247 1.00 0.00 C ATOM 255 C LEU A 19 -7.311 -0.286 -5.856 1.00 0.00 C ATOM 256 O LEU A 19 -6.990 -0.936 -4.860 1.00 0.00 O ATOM 257 CB LEU A 19 -9.247 -1.246 -7.236 1.00 0.00 C ATOM 258 CG LEU A 19 -9.047 -0.998 -8.735 1.00 0.00 C ATOM 259 CD1 LEU A 19 -7.739 -1.600 -9.222 1.00 0.00 C ATOM 260 CD2 LEU A 19 -10.218 -1.562 -9.522 1.00 0.00 C ATOM 0 H LEU A 19 -9.884 1.630 -6.094 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.349 -0.306 -5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.724 -2.167 -6.977 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -10.309 -1.424 -7.066 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.000 0.079 -8.897 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.625 -1.408 -10.289 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.907 -1.149 -8.681 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.746 -2.676 -9.046 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -10.063 -1.379 -10.585 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.292 -2.635 -9.345 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.140 -1.077 -9.201 1.00 0.00 H new ATOM 272 N CYS A 20 -6.438 0.348 -6.608 1.00 0.00 N ATOM 273 CA CYS A 20 -5.000 0.328 -6.342 1.00 0.00 C ATOM 274 C CYS A 20 -4.263 1.199 -7.350 1.00 0.00 C ATOM 275 O CYS A 20 -3.265 0.790 -7.943 1.00 0.00 O ATOM 276 CB CYS A 20 -4.444 -1.101 -6.374 1.00 0.00 C ATOM 277 SG CYS A 20 -4.651 -1.964 -7.966 1.00 0.00 S ATOM 0 H CYS A 20 -6.698 0.897 -7.427 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.842 0.729 -5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.382 -1.069 -6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.933 -1.684 -5.594 1.00 0.00 H new ATOM 282 N ALA A 21 -4.758 2.411 -7.539 1.00 0.00 N ATOM 283 CA ALA A 21 -4.148 3.334 -8.476 1.00 0.00 C ATOM 284 C ALA A 21 -4.011 4.721 -7.867 1.00 0.00 C ATOM 285 O ALA A 21 -2.906 5.167 -7.563 1.00 0.00 O ATOM 286 CB ALA A 21 -4.971 3.393 -9.754 1.00 0.00 C ATOM 0 H ALA A 21 -5.579 2.776 -7.056 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.147 2.973 -8.713 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.507 4.088 -10.454 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.016 2.401 -10.204 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.981 3.732 -9.521 1.00 0.00 H new ATOM 292 N ALA A 22 -5.139 5.398 -7.692 1.00 0.00 N ATOM 293 CA ALA A 22 -5.144 6.740 -7.127 1.00 0.00 C ATOM 294 C ALA A 22 -4.589 6.759 -5.708 1.00 0.00 C ATOM 295 O ALA A 22 -3.684 7.526 -5.403 1.00 0.00 O ATOM 296 CB ALA A 22 -6.551 7.316 -7.150 1.00 0.00 C ATOM 0 H ALA A 22 -6.063 5.039 -7.934 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.493 7.359 -7.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.540 8.320 -6.725 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.909 7.362 -8.179 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.214 6.680 -6.563 1.00 0.00 H new ATOM 302 N HIS A 23 -5.128 5.907 -4.845 1.00 0.00 N ATOM 303 CA HIS A 23 -4.681 5.840 -3.460 1.00 0.00 C ATOM 304 C HIS A 23 -3.217 5.429 -3.358 1.00 0.00 C ATOM 305 O HIS A 23 -2.478 5.949 -2.526 1.00 0.00 O ATOM 306 CB HIS A 23 -5.546 4.867 -2.652 1.00 0.00 C ATOM 307 CG HIS A 23 -6.900 5.400 -2.289 1.00 0.00 C ATOM 308 ND1 HIS A 23 -7.086 6.562 -1.572 1.00 0.00 N ATOM 309 CD2 HIS A 23 -8.140 4.913 -2.534 1.00 0.00 C ATOM 310 CE1 HIS A 23 -8.376 6.764 -1.389 1.00 0.00 C ATOM 311 NE2 HIS A 23 -9.039 5.778 -1.964 1.00 0.00 N ATOM 0 H HIS A 23 -5.875 5.253 -5.080 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.785 6.842 -3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.672 3.949 -3.226 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.016 4.601 -1.737 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.377 4.010 -3.078 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -8.816 7.596 -0.858 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.054 5.676 -1.982 1.00 0.00 H new ATOM 320 N CYS A 24 -2.804 4.485 -4.189 1.00 0.00 N ATOM 321 CA CYS A 24 -1.428 4.004 -4.159 1.00 0.00 C ATOM 322 C CYS A 24 -0.422 5.068 -4.613 1.00 0.00 C ATOM 323 O CYS A 24 0.495 5.421 -3.868 1.00 0.00 O ATOM 324 CB CYS A 24 -1.267 2.760 -5.045 1.00 0.00 C ATOM 325 SG CYS A 24 -2.215 1.288 -4.520 1.00 0.00 S ATOM 0 H CYS A 24 -3.396 4.038 -4.889 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.215 3.755 -3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.565 3.019 -6.061 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.210 2.496 -5.081 1.00 0.00 H new ATOM 330 N LEU A 25 -0.564 5.539 -5.848 1.00 0.00 N ATOM 331 CA LEU A 25 0.376 6.507 -6.415 1.00 0.00 C ATOM 332 C LEU A 25 0.363 7.874 -5.729 1.00 0.00 C ATOM 333 O LEU A 25 1.424 8.478 -5.573 1.00 0.00 O ATOM 334 CB LEU A 25 0.162 6.660 -7.922 1.00 0.00 C ATOM 335 CG LEU A 25 0.808 5.566 -8.781 1.00 0.00 C ATOM 336 CD1 LEU A 25 0.006 4.275 -8.726 1.00 0.00 C ATOM 337 CD2 LEU A 25 0.968 6.037 -10.214 1.00 0.00 C ATOM 0 H LEU A 25 -1.320 5.268 -6.477 1.00 0.00 H new ATOM 0 HA LEU A 25 1.366 6.091 -6.228 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.909 6.674 -8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.557 7.627 -8.234 1.00 0.00 H new ATOM 0 HG LEU A 25 1.797 5.361 -8.372 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.490 3.519 -9.345 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.045 3.922 -7.696 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.002 4.457 -9.098 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.428 5.247 -10.807 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.010 6.279 -10.629 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.602 6.924 -10.237 1.00 0.00 H new ATOM 349 N VAL A 26 -0.804 8.370 -5.326 1.00 0.00 N ATOM 350 CA VAL A 26 -0.866 9.677 -4.667 1.00 0.00 C ATOM 351 C VAL A 26 -0.013 9.681 -3.398 1.00 0.00 C ATOM 352 O VAL A 26 0.699 10.650 -3.119 1.00 0.00 O ATOM 353 CB VAL A 26 -2.318 10.104 -4.337 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.339 11.300 -3.394 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.069 10.442 -5.616 1.00 0.00 C ATOM 0 H VAL A 26 -1.703 7.901 -5.439 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.466 10.406 -5.371 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.809 9.268 -3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.371 11.577 -3.180 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.834 11.039 -2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.827 12.141 -3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.088 10.741 -5.371 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.564 11.261 -6.129 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.093 9.567 -6.266 1.00 0.00 H new ATOM 365 N LYS A 27 -0.065 8.590 -2.646 1.00 0.00 N ATOM 366 CA LYS A 27 0.724 8.477 -1.429 1.00 0.00 C ATOM 367 C LYS A 27 2.194 8.260 -1.774 1.00 0.00 C ATOM 368 O LYS A 27 3.069 8.969 -1.274 1.00 0.00 O ATOM 369 CB LYS A 27 0.203 7.342 -0.553 1.00 0.00 C ATOM 370 CG LYS A 27 -1.257 7.512 -0.177 1.00 0.00 C ATOM 371 CD LYS A 27 -1.681 6.517 0.883 1.00 0.00 C ATOM 372 CE LYS A 27 -3.187 6.540 1.094 1.00 0.00 C ATOM 373 NZ LYS A 27 -3.686 7.905 1.412 1.00 0.00 N ATOM 0 H LYS A 27 -0.642 7.776 -2.856 1.00 0.00 H new ATOM 0 HA LYS A 27 0.632 9.407 -0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.330 6.396 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.803 7.285 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.423 8.526 0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.878 7.386 -1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.368 5.515 0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.177 6.746 1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.684 6.173 0.196 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.450 5.860 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.680 7.850 1.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.114 8.314 2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.613 8.507 0.567 1.00 0.00 H new ATOM 387 N GLY A 28 2.461 7.295 -2.648 1.00 0.00 N ATOM 388 CA GLY A 28 3.828 7.030 -3.056 1.00 0.00 C ATOM 389 C GLY A 28 4.107 5.559 -3.296 1.00 0.00 C ATOM 390 O GLY A 28 5.165 5.058 -2.925 1.00 0.00 O ATOM 0 H GLY A 28 1.759 6.694 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.042 7.587 -3.968 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.507 7.401 -2.289 1.00 0.00 H new ATOM 394 N TYR A 29 3.163 4.864 -3.915 1.00 0.00 N ATOM 395 CA TYR A 29 3.321 3.444 -4.200 1.00 0.00 C ATOM 396 C TYR A 29 2.840 3.138 -5.612 1.00 0.00 C ATOM 397 O TYR A 29 1.736 3.522 -5.982 1.00 0.00 O ATOM 398 CB TYR A 29 2.503 2.584 -3.220 1.00 0.00 C ATOM 399 CG TYR A 29 2.690 2.906 -1.749 1.00 0.00 C ATOM 400 CD1 TYR A 29 2.029 3.978 -1.159 1.00 0.00 C ATOM 401 CD2 TYR A 29 3.499 2.117 -0.944 1.00 0.00 C ATOM 402 CE1 TYR A 29 2.181 4.257 0.186 1.00 0.00 C ATOM 403 CE2 TYR A 29 3.651 2.386 0.400 1.00 0.00 C ATOM 404 CZ TYR A 29 2.992 3.457 0.960 1.00 0.00 C ATOM 405 OH TYR A 29 3.139 3.721 2.303 1.00 0.00 O ATOM 0 H TYR A 29 2.278 5.261 -4.230 1.00 0.00 H new ATOM 0 HA TYR A 29 4.379 3.206 -4.095 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.446 2.692 -3.465 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.762 1.537 -3.380 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.386 4.603 -1.762 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.020 1.276 -1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.667 5.098 0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.284 1.759 1.010 1.00 0.00 H new ATOM 0 HH TYR A 29 3.744 3.061 2.702 1.00 0.00 H new ATOM 415 N ARG A 30 3.638 2.418 -6.391 1.00 0.00 N ATOM 416 CA ARG A 30 3.233 2.047 -7.749 1.00 0.00 C ATOM 417 C ARG A 30 2.327 0.817 -7.694 1.00 0.00 C ATOM 418 O ARG A 30 2.536 -0.174 -8.392 1.00 0.00 O ATOM 419 CB ARG A 30 4.456 1.814 -8.656 1.00 0.00 C ATOM 420 CG ARG A 30 5.537 0.913 -8.067 1.00 0.00 C ATOM 421 CD ARG A 30 5.427 -0.528 -8.559 1.00 0.00 C ATOM 422 NE ARG A 30 5.549 -0.640 -10.017 1.00 0.00 N ATOM 423 CZ ARG A 30 6.658 -0.362 -10.707 1.00 0.00 C ATOM 424 NH1 ARG A 30 7.767 0.012 -10.075 1.00 0.00 N ATOM 425 NH2 ARG A 30 6.663 -0.485 -12.029 1.00 0.00 N ATOM 0 H ARG A 30 4.560 2.081 -6.114 1.00 0.00 H new ATOM 0 HA ARG A 30 2.672 2.872 -8.188 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.114 1.379 -9.595 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.901 2.780 -8.895 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.518 1.309 -8.328 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.466 0.929 -6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.204 -1.129 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.469 -0.942 -8.246 1.00 0.00 H new ATOM 0 HE ARG A 30 4.730 -0.952 -10.539 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.773 0.088 -9.058 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.611 0.223 -10.608 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.821 -0.791 -12.516 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.509 -0.273 -12.558 1.00 0.00 H new ATOM 439 N GLY A 31 1.331 0.890 -6.826 1.00 0.00 N ATOM 440 CA GLY A 31 0.422 -0.213 -6.639 1.00 0.00 C ATOM 441 C GLY A 31 0.984 -1.182 -5.627 1.00 0.00 C ATOM 442 O GLY A 31 1.513 -0.763 -4.593 1.00 0.00 O ATOM 0 H GLY A 31 1.137 1.704 -6.243 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.546 0.157 -6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.255 -0.722 -7.588 1.00 0.00 H new ATOM 446 N GLY A 32 0.900 -2.463 -5.917 1.00 0.00 N ATOM 447 CA GLY A 32 1.432 -3.454 -5.014 1.00 0.00 C ATOM 448 C GLY A 32 1.082 -4.858 -5.438 1.00 0.00 C ATOM 449 O GLY A 32 0.893 -5.127 -6.626 1.00 0.00 O ATOM 0 H GLY A 32 0.472 -2.838 -6.764 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.516 -3.351 -4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.047 -3.273 -4.011 1.00 0.00 H new ATOM 453 N TYR A 33 0.988 -5.749 -4.467 1.00 0.00 N ATOM 454 CA TYR A 33 0.657 -7.137 -4.730 1.00 0.00 C ATOM 455 C TYR A 33 -0.835 -7.300 -4.984 1.00 0.00 C ATOM 456 O TYR A 33 -1.665 -6.614 -4.377 1.00 0.00 O ATOM 457 CB TYR A 33 1.098 -8.023 -3.557 1.00 0.00 C ATOM 458 CG TYR A 33 0.346 -7.768 -2.268 1.00 0.00 C ATOM 459 CD1 TYR A 33 0.792 -6.817 -1.362 1.00 0.00 C ATOM 460 CD2 TYR A 33 -0.813 -8.472 -1.960 1.00 0.00 C ATOM 461 CE1 TYR A 33 0.110 -6.576 -0.188 1.00 0.00 C ATOM 462 CE2 TYR A 33 -1.501 -8.237 -0.788 1.00 0.00 C ATOM 463 CZ TYR A 33 -1.034 -7.288 0.096 1.00 0.00 C ATOM 464 OH TYR A 33 -1.711 -7.051 1.269 1.00 0.00 O ATOM 0 H TYR A 33 1.138 -5.533 -3.482 1.00 0.00 H new ATOM 0 HA TYR A 33 1.192 -7.450 -5.626 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.970 -9.068 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.162 -7.868 -3.380 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.689 -6.256 -1.580 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.181 -9.216 -2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.472 -5.832 0.506 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.400 -8.793 -0.564 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.497 -7.635 1.317 1.00 0.00 H new ATOM 474 N CYS A 34 -1.172 -8.209 -5.877 1.00 0.00 N ATOM 475 CA CYS A 34 -2.551 -8.478 -6.202 1.00 0.00 C ATOM 476 C CYS A 34 -2.906 -9.908 -5.805 1.00 0.00 C ATOM 477 O CYS A 34 -2.257 -10.867 -6.225 1.00 0.00 O ATOM 478 CB CYS A 34 -2.795 -8.232 -7.692 1.00 0.00 C ATOM 479 SG CYS A 34 -1.709 -9.176 -8.813 1.00 0.00 S ATOM 0 H CYS A 34 -0.500 -8.777 -6.393 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.197 -7.802 -5.642 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.832 -8.478 -7.921 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.667 -7.169 -7.896 1.00 0.00 H new ATOM 484 N LYS A 35 -3.938 -10.040 -4.984 1.00 0.00 N ATOM 485 CA LYS A 35 -4.405 -11.336 -4.506 1.00 0.00 C ATOM 486 C LYS A 35 -5.260 -11.998 -5.581 1.00 0.00 C ATOM 487 O LYS A 35 -6.451 -12.232 -5.383 1.00 0.00 O ATOM 488 CB LYS A 35 -5.208 -11.139 -3.213 1.00 0.00 C ATOM 489 CG LYS A 35 -5.618 -12.428 -2.517 1.00 0.00 C ATOM 490 CD LYS A 35 -6.475 -12.131 -1.298 1.00 0.00 C ATOM 491 CE LYS A 35 -6.911 -13.399 -0.586 1.00 0.00 C ATOM 492 NZ LYS A 35 -7.692 -13.096 0.641 1.00 0.00 N ATOM 0 H LYS A 35 -4.477 -9.250 -4.629 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.555 -11.985 -4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.615 -10.541 -2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.106 -10.565 -3.443 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.171 -13.062 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.730 -12.983 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.916 -11.501 -0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.356 -11.566 -1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.514 -14.007 -1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.033 -13.989 -0.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.973 -13.985 1.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.108 -12.537 1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.542 -12.554 0.386 1.00 0.00 H new ATOM 506 N ASN A 36 -4.644 -12.244 -6.739 1.00 0.00 N ATOM 507 CA ASN A 36 -5.315 -12.835 -7.903 1.00 0.00 C ATOM 508 C ASN A 36 -6.200 -11.804 -8.598 1.00 0.00 C ATOM 509 O ASN A 36 -6.331 -11.816 -9.819 1.00 0.00 O ATOM 510 CB ASN A 36 -6.127 -14.087 -7.539 1.00 0.00 C ATOM 511 CG ASN A 36 -5.269 -15.336 -7.493 1.00 0.00 C ATOM 512 OD1 ASN A 36 -4.326 -15.433 -6.705 1.00 0.00 O ATOM 513 ND2 ASN A 36 -5.589 -16.305 -8.335 1.00 0.00 N ATOM 0 H ASN A 36 -3.658 -12.038 -6.899 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.533 -13.151 -8.593 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.603 -13.940 -6.569 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.926 -14.224 -8.268 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.048 -17.170 -8.347 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.377 -16.187 -8.972 1.00 0.00 H new ATOM 520 N LYS A 37 -6.782 -10.904 -7.821 1.00 0.00 N ATOM 521 CA LYS A 37 -7.632 -9.855 -8.361 1.00 0.00 C ATOM 522 C LYS A 37 -7.498 -8.588 -7.523 1.00 0.00 C ATOM 523 O LYS A 37 -7.139 -7.532 -8.040 1.00 0.00 O ATOM 524 CB LYS A 37 -9.096 -10.307 -8.406 1.00 0.00 C ATOM 525 CG LYS A 37 -10.055 -9.229 -8.894 1.00 0.00 C ATOM 526 CD LYS A 37 -11.500 -9.707 -8.875 1.00 0.00 C ATOM 527 CE LYS A 37 -11.772 -10.734 -9.964 1.00 0.00 C ATOM 528 NZ LYS A 37 -11.690 -10.141 -11.325 1.00 0.00 N ATOM 0 H LYS A 37 -6.680 -10.880 -6.806 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.309 -9.643 -9.380 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.179 -11.177 -9.058 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.399 -10.626 -7.409 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.957 -8.344 -8.266 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.784 -8.933 -9.907 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.726 -10.142 -7.901 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.166 -8.854 -9.006 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.053 -11.549 -9.880 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.762 -11.165 -9.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.107 -10.798 -12.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.212 -9.241 -11.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.694 -9.969 -11.569 1.00 0.00 H new ATOM 542 N ILE A 38 -7.781 -8.699 -6.229 1.00 0.00 N ATOM 543 CA ILE A 38 -7.691 -7.556 -5.326 1.00 0.00 C ATOM 544 C ILE A 38 -6.239 -7.126 -5.136 1.00 0.00 C ATOM 545 O ILE A 38 -5.408 -7.900 -4.666 1.00 0.00 O ATOM 546 CB ILE A 38 -8.316 -7.871 -3.950 1.00 0.00 C ATOM 547 CG1 ILE A 38 -9.764 -8.339 -4.119 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.259 -6.647 -3.048 1.00 0.00 C ATOM 549 CD1 ILE A 38 -10.427 -8.745 -2.820 1.00 0.00 C ATOM 0 H ILE A 38 -8.074 -9.568 -5.782 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.251 -6.741 -5.785 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.742 -8.672 -3.484 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.344 -7.539 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.786 -9.184 -4.807 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.704 -6.886 -2.082 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.221 -6.348 -2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.812 -5.829 -3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.450 -9.065 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.871 -9.567 -2.369 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.438 -7.896 -2.136 1.00 0.00 H new ATOM 561 N CYS A 39 -5.941 -5.895 -5.504 1.00 0.00 N ATOM 562 CA CYS A 39 -4.593 -5.364 -5.381 1.00 0.00 C ATOM 563 C CYS A 39 -4.486 -4.427 -4.183 1.00 0.00 C ATOM 564 O CYS A 39 -5.450 -3.753 -3.820 1.00 0.00 O ATOM 565 CB CYS A 39 -4.192 -4.655 -6.674 1.00 0.00 C ATOM 566 SG CYS A 39 -5.542 -3.706 -7.441 1.00 0.00 S ATOM 0 H CYS A 39 -6.618 -5.238 -5.893 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.904 -6.191 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.360 -3.982 -6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.831 -5.396 -7.387 1.00 0.00 H new ATOM 571 N HIS A 40 -3.318 -4.407 -3.553 1.00 0.00 N ATOM 572 CA HIS A 40 -3.091 -3.570 -2.379 1.00 0.00 C ATOM 573 C HIS A 40 -1.777 -2.809 -2.510 1.00 0.00 C ATOM 574 O HIS A 40 -0.769 -3.380 -2.925 1.00 0.00 O ATOM 575 CB HIS A 40 -3.060 -4.437 -1.116 1.00 0.00 C ATOM 576 CG HIS A 40 -4.365 -5.098 -0.796 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.421 -4.441 -0.201 1.00 0.00 N ATOM 578 CD2 HIS A 40 -4.791 -6.365 -1.013 1.00 0.00 C ATOM 579 CE1 HIS A 40 -6.435 -5.274 -0.066 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.079 -6.446 -0.551 1.00 0.00 N ATOM 0 H HIS A 40 -2.510 -4.962 -3.836 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.907 -2.851 -2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.295 -5.205 -1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.762 -3.817 -0.270 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.222 -7.163 -1.466 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.395 -5.036 0.369 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.667 -7.279 -0.578 1.00 0.00 H new ATOM 589 N CYS A 41 -1.795 -1.525 -2.159 1.00 0.00 N ATOM 590 CA CYS A 41 -0.599 -0.687 -2.238 1.00 0.00 C ATOM 591 C CYS A 41 0.502 -1.242 -1.336 1.00 0.00 C ATOM 592 O CYS A 41 0.309 -1.386 -0.127 1.00 0.00 O ATOM 593 CB CYS A 41 -0.911 0.752 -1.802 1.00 0.00 C ATOM 594 SG CYS A 41 -2.429 1.478 -2.512 1.00 0.00 S ATOM 0 H CYS A 41 -2.625 -1.041 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.264 -0.688 -3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.993 0.774 -0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.066 1.386 -2.071 1.00 0.00 H new ATOM 599 N ARG A 42 1.656 -1.546 -1.919 1.00 0.00 N ATOM 600 CA ARG A 42 2.777 -2.076 -1.150 1.00 0.00 C ATOM 601 C ARG A 42 4.062 -2.039 -1.974 1.00 0.00 C ATOM 602 O ARG A 42 4.837 -2.997 -1.996 1.00 0.00 O ATOM 603 CB ARG A 42 2.488 -3.507 -0.673 1.00 0.00 C ATOM 604 CG ARG A 42 3.464 -4.002 0.384 1.00 0.00 C ATOM 605 CD ARG A 42 3.213 -5.456 0.748 1.00 0.00 C ATOM 606 NE ARG A 42 4.205 -5.966 1.692 1.00 0.00 N ATOM 607 CZ ARG A 42 5.492 -6.159 1.404 1.00 0.00 C ATOM 608 NH1 ARG A 42 5.938 -5.996 0.162 1.00 0.00 N ATOM 609 NH2 ARG A 42 6.327 -6.549 2.358 1.00 0.00 N ATOM 0 H ARG A 42 1.840 -1.436 -2.916 1.00 0.00 H new ATOM 0 HA ARG A 42 2.910 -1.444 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.476 -3.550 -0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.519 -4.181 -1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.484 -3.890 0.017 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.377 -3.383 1.277 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.217 -5.554 1.181 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.228 -6.064 -0.157 1.00 0.00 H new ATOM 0 HE ARG A 42 3.891 -6.190 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.294 -5.721 -0.579 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.925 -6.146 -0.049 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.983 -6.700 3.306 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.313 -6.698 2.143 1.00 0.00 H new ATOM 623 N ASP A 43 4.293 -0.922 -2.642 1.00 0.00 N ATOM 624 CA ASP A 43 5.489 -0.751 -3.449 1.00 0.00 C ATOM 625 C ASP A 43 5.865 0.721 -3.501 1.00 0.00 C ATOM 626 O ASP A 43 5.707 1.386 -4.528 1.00 0.00 O ATOM 627 CB ASP A 43 5.288 -1.301 -4.861 1.00 0.00 C ATOM 628 CG ASP A 43 6.604 -1.633 -5.543 1.00 0.00 C ATOM 629 OD1 ASP A 43 7.395 -0.712 -5.835 1.00 0.00 O ATOM 630 OD2 ASP A 43 6.856 -2.829 -5.785 1.00 0.00 O ATOM 0 H ASP A 43 3.666 -0.118 -2.641 1.00 0.00 H new ATOM 0 HA ASP A 43 6.300 -1.314 -2.987 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.669 -2.197 -4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.745 -0.569 -5.460 1.00 0.00 H new ATOM 635 N LYS A 44 6.333 1.225 -2.368 1.00 0.00 N ATOM 636 CA LYS A 44 6.722 2.620 -2.242 1.00 0.00 C ATOM 637 C LYS A 44 7.942 2.927 -3.100 1.00 0.00 C ATOM 638 O LYS A 44 8.785 2.056 -3.340 1.00 0.00 O ATOM 639 CB LYS A 44 7.001 2.965 -0.778 1.00 0.00 C ATOM 640 CG LYS A 44 7.447 4.402 -0.562 1.00 0.00 C ATOM 641 CD LYS A 44 7.369 4.789 0.897 1.00 0.00 C ATOM 642 CE LYS A 44 7.918 6.184 1.138 1.00 0.00 C ATOM 643 NZ LYS A 44 7.869 6.558 2.576 1.00 0.00 N ATOM 0 H LYS A 44 6.453 0.680 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 44 5.895 3.235 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.100 2.782 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.771 2.294 -0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.470 4.525 -0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.821 5.072 -1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.332 4.743 1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.928 4.069 1.495 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.948 6.235 0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.345 6.905 0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.253 7.517 2.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.884 6.534 2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.437 5.885 3.129 1.00 0.00 H new ATOM 657 N PHE A 45 8.033 4.166 -3.549 1.00 0.00 N ATOM 658 CA PHE A 45 9.146 4.604 -4.373 1.00 0.00 C ATOM 659 C PHE A 45 9.559 6.021 -3.995 1.00 0.00 C ATOM 660 O PHE A 45 10.225 6.692 -4.811 1.00 0.00 O ATOM 661 CB PHE A 45 8.788 4.512 -5.866 1.00 0.00 C ATOM 662 CG PHE A 45 7.484 5.165 -6.255 1.00 0.00 C ATOM 663 CD1 PHE A 45 7.198 6.470 -5.890 1.00 0.00 C ATOM 664 CD2 PHE A 45 6.550 4.467 -7.002 1.00 0.00 C ATOM 665 CE1 PHE A 45 6.008 7.065 -6.259 1.00 0.00 C ATOM 666 CE2 PHE A 45 5.358 5.058 -7.375 1.00 0.00 C ATOM 667 CZ PHE A 45 5.086 6.359 -7.002 1.00 0.00 C ATOM 668 OXT PHE A 45 9.211 6.461 -2.878 1.00 0.00 O ATOM 0 H PHE A 45 7.343 4.892 -3.355 1.00 0.00 H new ATOM 0 HA PHE A 45 9.993 3.942 -4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 45 9.591 4.968 -6.445 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.748 3.460 -6.150 1.00 0.00 H new ATOM 0 HD1 PHE A 45 7.916 7.030 -5.309 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.756 3.449 -7.297 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.799 8.083 -5.966 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.639 4.502 -7.958 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.154 6.822 -7.291 1.00 0.00 H new TER 678 PHE A 45