USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 CYS N :NH3+ 148:sc= 1.07 (180deg=0.0919) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.607 F(o=-2.7!,f=-0.61) USER MOD Single : A 7 SER OG : rot 35:sc= 0.616 USER MOD Single : A 11 GLN : amide:sc= -0.0588 K(o=-0.059,f=-0.61) USER MOD Single : A 12 GLN : amide:sc= -7.27! C(o=-7.3!,f=-17!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 165:sc= -2.33 USER MOD Single : A 28 ASN : amide:sc= -1.45 K(o=-1.4,f=-6.7!) USER MOD Single : A 32 TYR OH : rot 130:sc= -1.12 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 22:sc= -0.608 USER MOD Single : A 40 MET CE :methyl -160:sc= -0.361 (180deg=-1.46!) USER MOD Single : A 41 ASN : amide:sc= 0.98 K(o=0.98,f=-0.22) USER MOD Single : A 44 SER OG : rot 45:sc= 0.0495 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0496 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.677 -4.309 3.064 1.00 0.00 N ATOM 2 CA CYS A 1 -11.359 -3.616 3.045 1.00 0.00 C ATOM 3 C CYS A 1 -10.968 -3.234 1.619 1.00 0.00 C ATOM 4 O CYS A 1 -11.817 -3.163 0.731 1.00 0.00 O ATOM 5 CB CYS A 1 -10.282 -4.526 3.662 1.00 0.00 C ATOM 6 SG CYS A 1 -10.902 -6.049 4.458 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.693 -5.004 3.838 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.434 -3.611 3.209 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.826 -4.797 2.158 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.439 -2.702 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.577 -4.807 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.725 -3.951 4.402 1.00 0.00 H new ATOM 11 N VAL A 2 -9.677 -2.991 1.404 1.00 0.00 N ATOM 12 CA VAL A 2 -9.178 -2.621 0.086 1.00 0.00 C ATOM 13 C VAL A 2 -8.712 -3.850 -0.676 1.00 0.00 C ATOM 14 O VAL A 2 -8.468 -4.903 -0.089 1.00 0.00 O ATOM 15 CB VAL A 2 -8.019 -1.610 0.181 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.685 -1.046 -1.192 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.358 -0.491 1.157 1.00 0.00 C ATOM 0 H VAL A 2 -8.959 -3.044 2.127 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.004 -2.152 -0.449 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.140 -2.133 0.557 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.864 -0.334 -1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.391 -1.858 -1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.560 -0.541 -1.601 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.526 0.211 1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.252 0.030 0.816 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.539 -0.913 2.146 1.00 0.00 H new ATOM 27 N ARG A 3 -8.606 -3.713 -1.991 1.00 0.00 N ATOM 28 CA ARG A 3 -8.189 -4.819 -2.832 1.00 0.00 C ATOM 29 C ARG A 3 -6.674 -5.011 -2.778 1.00 0.00 C ATOM 30 O ARG A 3 -6.003 -4.476 -1.897 1.00 0.00 O ATOM 31 CB ARG A 3 -8.642 -4.593 -4.276 1.00 0.00 C ATOM 32 CG ARG A 3 -10.073 -4.096 -4.394 1.00 0.00 C ATOM 33 CD ARG A 3 -10.635 -4.340 -5.786 1.00 0.00 C ATOM 34 NE ARG A 3 -11.930 -3.693 -5.976 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.507 -3.523 -7.164 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.907 -3.950 -8.269 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.689 -2.926 -7.248 1.00 0.00 N ATOM 0 H ARG A 3 -8.803 -2.848 -2.494 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.660 -5.725 -2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.976 -3.871 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.544 -5.527 -4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.696 -4.600 -3.655 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.109 -3.030 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.932 -3.968 -6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.738 -5.412 -5.952 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.422 -3.351 -5.150 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.999 -4.411 -8.211 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.354 -3.817 -9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.156 -2.597 -6.403 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.131 -2.796 -8.158 1.00 0.00 H new ATOM 51 N LEU A 4 -6.147 -5.780 -3.726 1.00 0.00 N ATOM 52 CA LEU A 4 -4.722 -6.052 -3.790 1.00 0.00 C ATOM 53 C LEU A 4 -3.938 -4.802 -4.169 1.00 0.00 C ATOM 54 O LEU A 4 -2.784 -4.638 -3.775 1.00 0.00 O ATOM 55 CB LEU A 4 -4.453 -7.154 -4.810 1.00 0.00 C ATOM 56 CG LEU A 4 -3.026 -7.690 -4.803 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.928 -8.938 -3.938 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.552 -7.977 -6.219 1.00 0.00 C ATOM 0 H LEU A 4 -6.693 -6.227 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.394 -6.375 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.139 -7.980 -4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.679 -6.773 -5.806 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.376 -6.927 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.902 -9.306 -3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.219 -8.696 -2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.592 -9.707 -4.332 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.531 -8.359 -6.191 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.205 -8.720 -6.678 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.580 -7.058 -6.805 1.00 0.00 H new ATOM 70 N HIS A 5 -4.574 -3.922 -4.932 1.00 0.00 N ATOM 71 CA HIS A 5 -3.939 -2.693 -5.359 1.00 0.00 C ATOM 72 C HIS A 5 -4.974 -1.614 -5.660 1.00 0.00 C ATOM 73 O HIS A 5 -5.210 -1.266 -6.816 1.00 0.00 O ATOM 74 CB HIS A 5 -3.060 -2.941 -6.583 1.00 0.00 C ATOM 75 CG HIS A 5 -1.732 -3.546 -6.249 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.261 -4.804 -6.425 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -0.710 -2.836 -5.654 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 0.023 -4.831 -5.938 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 0.331 -3.631 -5.479 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.530 -4.042 -5.266 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.310 -2.340 -4.542 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.588 -3.600 -7.273 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.900 -1.997 -7.104 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.754 -1.794 -5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.674 -5.692 -5.931 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.222 -3.363 -5.060 1.00 0.00 H new ATOM 88 N GLU A 6 -5.581 -1.083 -4.604 1.00 0.00 N ATOM 89 CA GLU A 6 -6.586 -0.038 -4.740 1.00 0.00 C ATOM 90 C GLU A 6 -6.385 1.039 -3.678 1.00 0.00 C ATOM 91 O GLU A 6 -5.667 0.831 -2.700 1.00 0.00 O ATOM 92 CB GLU A 6 -7.993 -0.633 -4.629 1.00 0.00 C ATOM 93 CG GLU A 6 -8.984 -0.042 -5.619 1.00 0.00 C ATOM 94 CD GLU A 6 -8.704 -0.467 -7.049 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.257 -1.615 -7.249 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.932 0.350 -7.965 1.00 0.00 O ATOM 0 H GLU A 6 -5.393 -1.361 -3.641 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.476 0.419 -5.724 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.936 -1.710 -4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.366 -0.476 -3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.993 -0.348 -5.344 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.952 1.046 -5.554 1.00 0.00 H new ATOM 103 N SER A 7 -7.016 2.190 -3.878 1.00 0.00 N ATOM 104 CA SER A 7 -6.898 3.298 -2.935 1.00 0.00 C ATOM 105 C SER A 7 -7.883 3.148 -1.781 1.00 0.00 C ATOM 106 O SER A 7 -9.015 2.701 -1.970 1.00 0.00 O ATOM 107 CB SER A 7 -7.130 4.628 -3.652 1.00 0.00 C ATOM 108 OG SER A 7 -6.964 5.722 -2.765 1.00 0.00 O ATOM 0 H SER A 7 -7.613 2.381 -4.682 1.00 0.00 H new ATOM 0 HA SER A 7 -5.889 3.284 -2.524 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.433 4.722 -4.485 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.135 4.647 -4.074 1.00 0.00 H new ATOM 0 HG SER A 7 -6.259 5.514 -2.117 1.00 0.00 H new ATOM 114 N CYS A 8 -7.442 3.523 -0.583 1.00 0.00 N ATOM 115 CA CYS A 8 -8.284 3.432 0.607 1.00 0.00 C ATOM 116 C CYS A 8 -8.683 4.818 1.108 1.00 0.00 C ATOM 117 O CYS A 8 -9.703 4.973 1.779 1.00 0.00 O ATOM 118 CB CYS A 8 -7.555 2.664 1.715 1.00 0.00 C ATOM 119 SG CYS A 8 -6.197 3.588 2.506 1.00 0.00 S ATOM 0 H CYS A 8 -6.507 3.893 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.192 2.894 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.278 2.380 2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.154 1.741 1.297 1.00 0.00 H new ATOM 124 N LEU A 9 -7.865 5.818 0.773 1.00 0.00 N ATOM 125 CA LEU A 9 -8.094 7.212 1.173 1.00 0.00 C ATOM 126 C LEU A 9 -8.912 7.321 2.459 1.00 0.00 C ATOM 127 O LEU A 9 -10.144 7.310 2.431 1.00 0.00 O ATOM 128 CB LEU A 9 -8.795 7.981 0.047 1.00 0.00 C ATOM 129 CG LEU A 9 -9.811 7.175 -0.768 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.172 7.194 -0.094 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.908 7.721 -2.184 1.00 0.00 C ATOM 0 H LEU A 9 -7.022 5.685 0.215 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.116 7.652 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.304 8.842 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.036 8.368 -0.632 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.470 6.141 -0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.880 6.616 -0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.091 6.757 0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.523 8.223 -0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.634 7.137 -2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.226 8.763 -2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.933 7.655 -2.667 1.00 0.00 H new ATOM 143 N GLY A 10 -8.215 7.431 3.586 1.00 0.00 N ATOM 144 CA GLY A 10 -8.885 7.544 4.868 1.00 0.00 C ATOM 145 C GLY A 10 -8.048 7.000 6.009 1.00 0.00 C ATOM 146 O GLY A 10 -8.180 7.440 7.151 1.00 0.00 O ATOM 0 H GLY A 10 -7.196 7.444 3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.120 8.591 5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.833 7.007 4.828 1.00 0.00 H new ATOM 150 N GLN A 11 -7.181 6.037 5.698 1.00 0.00 N ATOM 151 CA GLN A 11 -6.309 5.421 6.701 1.00 0.00 C ATOM 152 C GLN A 11 -7.074 4.454 7.609 1.00 0.00 C ATOM 153 O GLN A 11 -6.465 3.687 8.354 1.00 0.00 O ATOM 154 CB GLN A 11 -5.622 6.492 7.550 1.00 0.00 C ATOM 155 CG GLN A 11 -5.221 7.733 6.768 1.00 0.00 C ATOM 156 CD GLN A 11 -4.098 8.502 7.434 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.116 7.919 7.892 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.238 9.822 7.493 1.00 0.00 N ATOM 0 H GLN A 11 -7.063 5.664 4.756 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.555 4.850 6.160 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.291 6.785 8.359 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.733 6.062 8.011 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.912 7.442 5.764 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.088 8.385 6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.069 10.265 7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.515 10.393 7.931 1.00 0.00 H new ATOM 167 N GLN A 12 -8.404 4.484 7.544 1.00 0.00 N ATOM 168 CA GLN A 12 -9.225 3.597 8.362 1.00 0.00 C ATOM 169 C GLN A 12 -9.577 2.319 7.603 1.00 0.00 C ATOM 170 O GLN A 12 -10.009 1.334 8.200 1.00 0.00 O ATOM 171 CB GLN A 12 -10.509 4.304 8.822 1.00 0.00 C ATOM 172 CG GLN A 12 -10.970 5.433 7.913 1.00 0.00 C ATOM 173 CD GLN A 12 -11.293 4.958 6.509 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.396 4.670 5.717 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.581 4.875 6.195 1.00 0.00 N ATOM 0 H GLN A 12 -8.933 5.110 6.936 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.640 3.328 9.242 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.308 3.566 8.897 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.349 4.704 9.824 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.853 5.905 8.345 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.193 6.196 7.865 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.291 5.124 6.884 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.860 4.562 5.265 1.00 0.00 H new ATOM 184 N VAL A 13 -9.395 2.343 6.284 1.00 0.00 N ATOM 185 CA VAL A 13 -9.697 1.186 5.449 1.00 0.00 C ATOM 186 C VAL A 13 -8.422 0.469 5.007 1.00 0.00 C ATOM 187 O VAL A 13 -7.906 0.724 3.918 1.00 0.00 O ATOM 188 CB VAL A 13 -10.503 1.596 4.200 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.938 0.366 3.416 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.706 2.442 4.594 1.00 0.00 C ATOM 0 H VAL A 13 -9.040 3.151 5.772 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.295 0.506 6.056 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.861 2.198 3.557 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.505 0.676 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.058 -0.194 3.100 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.563 -0.266 4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.263 2.722 3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.352 1.869 5.259 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.366 3.342 5.106 1.00 0.00 H new ATOM 200 N PRO A 14 -7.899 -0.445 5.843 1.00 0.00 N ATOM 201 CA PRO A 14 -6.684 -1.199 5.524 1.00 0.00 C ATOM 202 C PRO A 14 -6.924 -2.244 4.442 1.00 0.00 C ATOM 203 O PRO A 14 -8.065 -2.591 4.144 1.00 0.00 O ATOM 204 CB PRO A 14 -6.328 -1.875 6.848 1.00 0.00 C ATOM 205 CG PRO A 14 -7.628 -2.008 7.564 1.00 0.00 C ATOM 206 CD PRO A 14 -8.451 -0.814 7.160 1.00 0.00 C ATOM 0 HA PRO A 14 -5.895 -0.557 5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.864 -2.848 6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.619 -1.277 7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.129 -2.937 7.292 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.478 -2.031 8.643 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.511 -1.060 7.096 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.356 0.001 7.878 1.00 0.00 H new ATOM 214 N CYS A 15 -5.842 -2.744 3.855 1.00 0.00 N ATOM 215 CA CYS A 15 -5.944 -3.751 2.804 1.00 0.00 C ATOM 216 C CYS A 15 -6.547 -5.045 3.340 1.00 0.00 C ATOM 217 O CYS A 15 -6.194 -5.506 4.425 1.00 0.00 O ATOM 218 CB CYS A 15 -4.571 -4.036 2.193 1.00 0.00 C ATOM 219 SG CYS A 15 -4.638 -4.957 0.623 1.00 0.00 S ATOM 0 H CYS A 15 -4.887 -2.470 4.088 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.602 -3.354 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.055 -3.090 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.976 -4.602 2.910 1.00 0.00 H new ATOM 224 N CYS A 16 -7.454 -5.628 2.564 1.00 0.00 N ATOM 225 CA CYS A 16 -8.109 -6.875 2.947 1.00 0.00 C ATOM 226 C CYS A 16 -7.150 -8.065 2.848 1.00 0.00 C ATOM 227 O CYS A 16 -7.503 -9.184 3.220 1.00 0.00 O ATOM 228 CB CYS A 16 -9.330 -7.118 2.059 1.00 0.00 C ATOM 229 SG CYS A 16 -10.881 -7.432 2.969 1.00 0.00 S ATOM 0 H CYS A 16 -7.754 -5.256 1.663 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.425 -6.782 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.472 -6.251 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.127 -7.969 1.409 1.00 0.00 H new ATOM 234 N ASP A 17 -5.942 -7.826 2.336 1.00 0.00 N ATOM 235 CA ASP A 17 -4.956 -8.892 2.186 1.00 0.00 C ATOM 236 C ASP A 17 -4.118 -9.064 3.454 1.00 0.00 C ATOM 237 O ASP A 17 -3.755 -8.085 4.110 1.00 0.00 O ATOM 238 CB ASP A 17 -4.039 -8.600 0.996 1.00 0.00 C ATOM 239 CG ASP A 17 -4.748 -8.771 -0.335 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.726 -9.547 -0.390 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.327 -8.128 -1.319 1.00 0.00 O ATOM 0 H ASP A 17 -5.626 -6.909 2.020 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.498 -9.821 2.009 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.659 -7.581 1.074 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.176 -9.265 1.033 1.00 0.00 H new ATOM 246 N PRO A 18 -3.785 -10.320 3.809 1.00 0.00 N ATOM 247 CA PRO A 18 -2.978 -10.614 4.996 1.00 0.00 C ATOM 248 C PRO A 18 -1.643 -9.880 4.963 1.00 0.00 C ATOM 249 O PRO A 18 -0.953 -9.868 3.944 1.00 0.00 O ATOM 250 CB PRO A 18 -2.762 -12.133 4.933 1.00 0.00 C ATOM 251 CG PRO A 18 -3.116 -12.525 3.539 1.00 0.00 C ATOM 252 CD PRO A 18 -4.157 -11.543 3.085 1.00 0.00 C ATOM 0 HA PRO A 18 -3.468 -10.291 5.914 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.729 -12.393 5.164 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.391 -12.650 5.658 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.240 -12.493 2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.500 -13.544 3.506 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.133 -11.397 2.005 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.164 -11.874 3.339 1.00 0.00 H new ATOM 260 N CYS A 19 -1.288 -9.257 6.082 1.00 0.00 N ATOM 261 CA CYS A 19 -0.041 -8.508 6.174 1.00 0.00 C ATOM 262 C CYS A 19 -0.040 -7.329 5.199 1.00 0.00 C ATOM 263 O CYS A 19 1.006 -6.751 4.912 1.00 0.00 O ATOM 264 CB CYS A 19 1.155 -9.425 5.892 1.00 0.00 C ATOM 265 SG CYS A 19 2.778 -8.632 6.136 1.00 0.00 S ATOM 0 H CYS A 19 -1.845 -9.256 6.936 1.00 0.00 H new ATOM 0 HA CYS A 19 0.045 -8.117 7.188 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.089 -10.299 6.540 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.089 -9.784 4.865 1.00 0.00 H new ATOM 270 N ALA A 20 -1.222 -6.973 4.692 1.00 0.00 N ATOM 271 CA ALA A 20 -1.339 -5.862 3.757 1.00 0.00 C ATOM 272 C ALA A 20 -1.976 -4.648 4.422 1.00 0.00 C ATOM 273 O ALA A 20 -3.036 -4.750 5.041 1.00 0.00 O ATOM 274 CB ALA A 20 -2.144 -6.282 2.535 1.00 0.00 C ATOM 0 H ALA A 20 -2.103 -7.436 4.913 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.335 -5.582 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.223 -5.442 1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.644 -7.114 2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.142 -6.592 2.846 1.00 0.00 H new ATOM 280 N THR A 21 -1.321 -3.500 4.289 1.00 0.00 N ATOM 281 CA THR A 21 -1.820 -2.260 4.875 1.00 0.00 C ATOM 282 C THR A 21 -1.748 -1.127 3.858 1.00 0.00 C ATOM 283 O THR A 21 -0.962 -1.181 2.915 1.00 0.00 O ATOM 284 CB THR A 21 -1.012 -1.900 6.123 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.559 -0.763 6.763 1.00 0.00 O ATOM 286 CG2 THR A 21 0.444 -1.607 5.831 1.00 0.00 C ATOM 0 H THR A 21 -0.442 -3.402 3.780 1.00 0.00 H new ATOM 0 HA THR A 21 -2.861 -2.406 5.162 1.00 0.00 H new ATOM 0 HB THR A 21 -1.066 -2.779 6.765 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.030 -0.550 7.560 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.959 -1.359 6.759 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.909 -2.485 5.382 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.515 -0.766 5.141 1.00 0.00 H new ATOM 294 N CYS A 22 -2.574 -0.104 4.049 1.00 0.00 N ATOM 295 CA CYS A 22 -2.594 1.031 3.134 1.00 0.00 C ATOM 296 C CYS A 22 -1.332 1.875 3.276 1.00 0.00 C ATOM 297 O CYS A 22 -0.856 2.121 4.384 1.00 0.00 O ATOM 298 CB CYS A 22 -3.832 1.896 3.379 1.00 0.00 C ATOM 299 SG CYS A 22 -4.523 2.634 1.863 1.00 0.00 S ATOM 0 H CYS A 22 -3.234 -0.037 4.824 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.631 0.638 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.599 1.289 3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.575 2.694 4.076 1.00 0.00 H new ATOM 304 N TYR A 23 -0.800 2.314 2.141 1.00 0.00 N ATOM 305 CA TYR A 23 0.406 3.133 2.122 1.00 0.00 C ATOM 306 C TYR A 23 0.270 4.254 1.093 1.00 0.00 C ATOM 307 O TYR A 23 -0.236 4.040 -0.009 1.00 0.00 O ATOM 308 CB TYR A 23 1.632 2.256 1.823 1.00 0.00 C ATOM 309 CG TYR A 23 2.586 2.824 0.788 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.409 3.900 1.091 1.00 0.00 C ATOM 311 CD2 TYR A 23 2.661 2.276 -0.486 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.282 4.416 0.152 1.00 0.00 C ATOM 313 CE2 TYR A 23 3.531 2.788 -1.430 1.00 0.00 C ATOM 314 CZ TYR A 23 4.339 3.857 -1.108 1.00 0.00 C ATOM 315 OH TYR A 23 5.210 4.371 -2.044 1.00 0.00 O ATOM 0 H TYR A 23 -1.187 2.115 1.218 1.00 0.00 H new ATOM 0 HA TYR A 23 0.542 3.590 3.102 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.180 2.094 2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.288 1.280 1.482 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.366 4.341 2.076 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.030 1.438 -0.743 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.917 5.253 0.403 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.577 2.352 -2.417 1.00 0.00 H new ATOM 0 HH TYR A 23 5.308 3.735 -2.783 1.00 0.00 H new ATOM 325 N CYS A 24 0.723 5.447 1.464 1.00 0.00 N ATOM 326 CA CYS A 24 0.648 6.602 0.579 1.00 0.00 C ATOM 327 C CYS A 24 1.989 6.864 -0.100 1.00 0.00 C ATOM 328 O CYS A 24 3.037 6.842 0.546 1.00 0.00 O ATOM 329 CB CYS A 24 0.209 7.840 1.360 1.00 0.00 C ATOM 330 SG CYS A 24 -1.225 7.560 2.450 1.00 0.00 S ATOM 0 H CYS A 24 1.146 5.639 2.372 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.090 6.385 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.046 8.193 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.034 8.635 0.655 1.00 0.00 H new ATOM 335 N ARG A 25 1.946 7.117 -1.406 1.00 0.00 N ATOM 336 CA ARG A 25 3.158 7.390 -2.169 1.00 0.00 C ATOM 337 C ARG A 25 3.717 8.772 -1.844 1.00 0.00 C ATOM 338 O ARG A 25 4.832 9.113 -2.239 1.00 0.00 O ATOM 339 CB ARG A 25 2.883 7.271 -3.664 1.00 0.00 C ATOM 340 CG ARG A 25 3.731 6.216 -4.357 1.00 0.00 C ATOM 341 CD ARG A 25 4.890 6.843 -5.117 1.00 0.00 C ATOM 342 NE ARG A 25 5.755 7.632 -4.243 1.00 0.00 N ATOM 343 CZ ARG A 25 6.689 7.108 -3.453 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.884 5.795 -3.424 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.431 7.899 -2.690 1.00 0.00 N ATOM 0 H ARG A 25 1.087 7.138 -1.955 1.00 0.00 H new ATOM 0 HA ARG A 25 3.905 6.648 -1.886 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.830 7.034 -3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.063 8.237 -4.136 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.117 5.514 -3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.110 5.644 -5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.477 6.059 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.500 7.479 -5.912 1.00 0.00 H new ATOM 0 HE ARG A 25 5.636 8.645 -4.238 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.316 5.182 -4.009 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.601 5.399 -2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.286 8.908 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.147 7.498 -2.084 1.00 0.00 H new ATOM 359 N PHE A 26 2.935 9.559 -1.116 1.00 0.00 N ATOM 360 CA PHE A 26 3.338 10.897 -0.725 1.00 0.00 C ATOM 361 C PHE A 26 2.802 11.207 0.670 1.00 0.00 C ATOM 362 O PHE A 26 2.527 10.293 1.449 1.00 0.00 O ATOM 363 CB PHE A 26 2.826 11.918 -1.748 1.00 0.00 C ATOM 364 CG PHE A 26 3.913 12.762 -2.352 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.766 13.500 -1.546 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.081 12.816 -3.726 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.766 14.275 -2.100 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.080 13.590 -4.285 1.00 0.00 C ATOM 369 CZ PHE A 26 5.924 14.321 -3.471 1.00 0.00 C ATOM 0 H PHE A 26 2.010 9.287 -0.783 1.00 0.00 H new ATOM 0 HA PHE A 26 4.426 10.957 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.302 11.390 -2.545 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.098 12.570 -1.265 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.647 13.469 -0.473 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.424 12.247 -4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.424 14.845 -1.461 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.201 13.624 -5.358 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.705 14.927 -3.906 1.00 0.00 H new ATOM 379 N PHE A 27 2.644 12.486 0.988 1.00 0.00 N ATOM 380 CA PHE A 27 2.135 12.891 2.279 1.00 0.00 C ATOM 381 C PHE A 27 0.784 12.232 2.547 1.00 0.00 C ATOM 382 O PHE A 27 0.660 11.374 3.420 1.00 0.00 O ATOM 383 CB PHE A 27 2.001 14.416 2.341 1.00 0.00 C ATOM 384 CG PHE A 27 2.430 15.143 1.095 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.540 15.344 0.053 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.723 15.626 0.970 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.931 16.013 -1.092 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.120 16.295 -0.171 1.00 0.00 C ATOM 389 CZ PHE A 27 3.222 16.489 -1.203 1.00 0.00 C ATOM 0 H PHE A 27 2.864 13.260 0.361 1.00 0.00 H new ATOM 0 HA PHE A 27 2.838 12.569 3.047 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.961 14.666 2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.592 14.784 3.180 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.529 14.974 0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.428 15.477 1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.228 16.163 -1.898 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.131 16.666 -0.257 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.530 17.013 -2.096 1.00 0.00 H new ATOM 399 N ASN A 28 -0.224 12.635 1.780 1.00 0.00 N ATOM 400 CA ASN A 28 -1.563 12.081 1.921 1.00 0.00 C ATOM 401 C ASN A 28 -2.354 12.239 0.625 1.00 0.00 C ATOM 402 O ASN A 28 -3.147 13.168 0.483 1.00 0.00 O ATOM 403 CB ASN A 28 -2.302 12.769 3.072 1.00 0.00 C ATOM 404 CG ASN A 28 -2.371 14.273 2.901 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.492 14.881 2.292 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.421 14.881 3.440 1.00 0.00 N ATOM 0 H ASN A 28 -0.137 13.345 1.053 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.471 11.018 2.142 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.313 12.368 3.142 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.801 12.536 4.012 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.522 15.893 3.357 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.126 14.337 3.937 1.00 0.00 H new ATOM 413 N ALA A 29 -2.132 11.329 -0.323 1.00 0.00 N ATOM 414 CA ALA A 29 -2.829 11.389 -1.602 1.00 0.00 C ATOM 415 C ALA A 29 -2.970 10.008 -2.235 1.00 0.00 C ATOM 416 O ALA A 29 -4.062 9.440 -2.271 1.00 0.00 O ATOM 417 CB ALA A 29 -2.105 12.331 -2.552 1.00 0.00 C ATOM 0 H ALA A 29 -1.481 10.549 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.833 11.770 -1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.636 12.367 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.071 13.330 -2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.089 11.972 -2.716 1.00 0.00 H new ATOM 423 N PHE A 30 -1.863 9.474 -2.740 1.00 0.00 N ATOM 424 CA PHE A 30 -1.873 8.162 -3.378 1.00 0.00 C ATOM 425 C PHE A 30 -1.750 7.047 -2.342 1.00 0.00 C ATOM 426 O PHE A 30 -0.728 6.367 -2.264 1.00 0.00 O ATOM 427 CB PHE A 30 -0.735 8.064 -4.401 1.00 0.00 C ATOM 428 CG PHE A 30 -1.204 8.094 -5.829 1.00 0.00 C ATOM 429 CD1 PHE A 30 -2.219 8.953 -6.222 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.629 7.264 -6.776 1.00 0.00 C ATOM 431 CE1 PHE A 30 -2.652 8.982 -7.534 1.00 0.00 C ATOM 432 CE2 PHE A 30 -1.057 7.289 -8.091 1.00 0.00 C ATOM 433 CZ PHE A 30 -2.070 8.149 -8.470 1.00 0.00 C ATOM 0 H PHE A 30 -0.950 9.928 -2.720 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.826 8.041 -3.893 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.040 8.888 -4.238 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.181 7.141 -4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.676 9.607 -5.494 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.163 6.589 -6.485 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.444 9.655 -7.827 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.600 6.637 -8.821 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.406 8.170 -9.496 1.00 0.00 H new ATOM 443 N CYS A 31 -2.803 6.866 -1.551 1.00 0.00 N ATOM 444 CA CYS A 31 -2.816 5.836 -0.519 1.00 0.00 C ATOM 445 C CYS A 31 -3.572 4.598 -0.995 1.00 0.00 C ATOM 446 O CYS A 31 -4.793 4.626 -1.151 1.00 0.00 O ATOM 447 CB CYS A 31 -3.454 6.376 0.763 1.00 0.00 C ATOM 448 SG CYS A 31 -2.820 8.006 1.275 1.00 0.00 S ATOM 0 H CYS A 31 -3.658 7.419 -1.605 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.784 5.552 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.532 6.446 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.286 5.662 1.569 1.00 0.00 H new ATOM 453 N TYR A 32 -2.835 3.513 -1.222 1.00 0.00 N ATOM 454 CA TYR A 32 -3.439 2.265 -1.681 1.00 0.00 C ATOM 455 C TYR A 32 -2.879 1.073 -0.910 1.00 0.00 C ATOM 456 O TYR A 32 -1.975 1.220 -0.089 1.00 0.00 O ATOM 457 CB TYR A 32 -3.200 2.074 -3.181 1.00 0.00 C ATOM 458 CG TYR A 32 -1.836 2.530 -3.645 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.687 1.845 -3.268 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.696 3.645 -4.460 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.561 2.259 -3.689 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.451 4.065 -4.887 1.00 0.00 C ATOM 463 CZ TYR A 32 0.675 3.370 -4.499 1.00 0.00 C ATOM 464 OH TYR A 32 1.916 3.786 -4.920 1.00 0.00 O ATOM 0 H TYR A 32 -1.824 3.473 -1.096 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.512 2.324 -1.497 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.323 1.019 -3.428 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.963 2.622 -3.734 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.772 0.974 -2.635 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.575 4.193 -4.765 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.444 1.716 -3.386 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.360 4.934 -5.522 1.00 0.00 H new ATOM 0 HH TYR A 32 1.904 3.921 -5.891 1.00 0.00 H new ATOM 474 N CYS A 33 -3.430 -0.107 -1.175 1.00 0.00 N ATOM 475 CA CYS A 33 -2.994 -1.327 -0.503 1.00 0.00 C ATOM 476 C CYS A 33 -1.500 -1.572 -0.704 1.00 0.00 C ATOM 477 O CYS A 33 -0.965 -1.381 -1.796 1.00 0.00 O ATOM 478 CB CYS A 33 -3.797 -2.530 -1.008 1.00 0.00 C ATOM 479 SG CYS A 33 -3.139 -4.150 -0.482 1.00 0.00 S ATOM 0 H CYS A 33 -4.181 -0.245 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.174 -1.200 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.825 -2.438 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.827 -2.500 -2.097 1.00 0.00 H new ATOM 484 N ARG A 34 -0.844 -2.013 0.365 1.00 0.00 N ATOM 485 CA ARG A 34 0.583 -2.311 0.337 1.00 0.00 C ATOM 486 C ARG A 34 0.855 -3.588 1.127 1.00 0.00 C ATOM 487 O ARG A 34 0.688 -3.621 2.346 1.00 0.00 O ATOM 488 CB ARG A 34 1.385 -1.137 0.917 1.00 0.00 C ATOM 489 CG ARG A 34 2.850 -1.458 1.185 1.00 0.00 C ATOM 490 CD ARG A 34 3.176 -1.389 2.669 1.00 0.00 C ATOM 491 NE ARG A 34 4.605 -1.198 2.915 1.00 0.00 N ATOM 492 CZ ARG A 34 5.276 -0.099 2.579 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.653 0.911 1.987 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.574 -0.009 2.838 1.00 0.00 N ATOM 0 H ARG A 34 -1.285 -2.173 1.271 1.00 0.00 H new ATOM 0 HA ARG A 34 0.897 -2.460 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.329 -0.296 0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.918 -0.816 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.080 -2.454 0.807 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.482 -0.757 0.640 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.619 -0.570 3.123 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.846 -2.307 3.154 1.00 0.00 H new ATOM 0 HE ARG A 34 5.118 -1.952 3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.655 0.848 1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.172 1.751 1.732 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.058 -0.782 3.295 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.088 0.833 2.580 1.00 0.00 H new ATOM 508 N LYS A 35 1.259 -4.644 0.425 1.00 0.00 N ATOM 509 CA LYS A 35 1.533 -5.928 1.062 1.00 0.00 C ATOM 510 C LYS A 35 2.946 -5.992 1.641 1.00 0.00 C ATOM 511 O LYS A 35 3.541 -7.065 1.716 1.00 0.00 O ATOM 512 CB LYS A 35 1.335 -7.066 0.060 1.00 0.00 C ATOM 513 CG LYS A 35 0.814 -8.349 0.691 1.00 0.00 C ATOM 514 CD LYS A 35 -0.275 -8.990 -0.156 1.00 0.00 C ATOM 515 CE LYS A 35 0.030 -10.450 -0.447 1.00 0.00 C ATOM 516 NZ LYS A 35 -1.210 -11.267 -0.560 1.00 0.00 N ATOM 0 H LYS A 35 1.404 -4.635 -0.585 1.00 0.00 H new ATOM 0 HA LYS A 35 0.830 -6.037 1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.638 -6.742 -0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.284 -7.273 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.637 -9.052 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.422 -8.133 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.231 -8.913 0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.375 -8.445 -1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.599 -10.524 -1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.659 -10.854 0.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.957 -12.256 -0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.741 -11.218 0.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.799 -10.898 -1.333 1.00 0.00 H new ATOM 530 N LEU A 36 3.474 -4.846 2.059 1.00 0.00 N ATOM 531 CA LEU A 36 4.808 -4.783 2.636 1.00 0.00 C ATOM 532 C LEU A 36 5.850 -5.360 1.692 1.00 0.00 C ATOM 533 O LEU A 36 5.925 -6.571 1.485 1.00 0.00 O ATOM 534 CB LEU A 36 4.840 -5.514 3.975 1.00 0.00 C ATOM 535 CG LEU A 36 4.524 -4.625 5.178 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.191 -5.016 5.801 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.641 -4.694 6.208 1.00 0.00 C ATOM 0 H LEU A 36 2.995 -3.947 2.008 1.00 0.00 H new ATOM 0 HA LEU A 36 5.053 -3.733 2.799 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.124 -6.336 3.946 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.827 -5.956 4.112 1.00 0.00 H new ATOM 0 HG LEU A 36 4.448 -3.595 4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.986 -4.371 6.655 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.397 -4.904 5.062 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.235 -6.054 6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.395 -4.054 7.055 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.756 -5.722 6.551 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.574 -4.356 5.757 1.00 0.00 H new ATOM 549 N GLY A 37 6.657 -4.475 1.125 1.00 0.00 N ATOM 550 CA GLY A 37 7.698 -4.898 0.205 1.00 0.00 C ATOM 551 C GLY A 37 8.977 -5.296 0.919 1.00 0.00 C ATOM 552 O GLY A 37 10.067 -4.874 0.534 1.00 0.00 O ATOM 0 H GLY A 37 6.611 -3.469 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.337 -5.741 -0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.912 -4.089 -0.493 1.00 0.00 H new ATOM 556 N THR A 38 8.842 -6.114 1.958 1.00 0.00 N ATOM 557 CA THR A 38 9.991 -6.574 2.726 1.00 0.00 C ATOM 558 C THR A 38 10.518 -7.888 2.164 1.00 0.00 C ATOM 559 O THR A 38 10.262 -8.957 2.715 1.00 0.00 O ATOM 560 CB THR A 38 9.615 -6.745 4.198 1.00 0.00 C ATOM 561 OG1 THR A 38 8.710 -7.823 4.361 1.00 0.00 O ATOM 562 CG2 THR A 38 8.974 -5.514 4.799 1.00 0.00 C ATOM 0 H THR A 38 7.945 -6.472 2.287 1.00 0.00 H new ATOM 0 HA THR A 38 10.777 -5.822 2.650 1.00 0.00 H new ATOM 0 HB THR A 38 10.555 -6.935 4.716 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.781 -8.428 3.594 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.732 -5.703 5.845 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.666 -4.674 4.733 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.061 -5.276 4.253 1.00 0.00 H new ATOM 570 N ALA A 39 11.252 -7.798 1.063 1.00 0.00 N ATOM 571 CA ALA A 39 11.815 -8.981 0.421 1.00 0.00 C ATOM 572 C ALA A 39 12.759 -9.727 1.358 1.00 0.00 C ATOM 573 O ALA A 39 13.076 -10.895 1.133 1.00 0.00 O ATOM 574 CB ALA A 39 12.536 -8.592 -0.861 1.00 0.00 C ATOM 0 H ALA A 39 11.472 -6.919 0.595 1.00 0.00 H new ATOM 0 HA ALA A 39 10.993 -9.653 0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.951 -9.484 -1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.832 -8.117 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.342 -7.896 -0.628 1.00 0.00 H new ATOM 580 N MET A 40 13.206 -9.049 2.410 1.00 0.00 N ATOM 581 CA MET A 40 14.110 -9.653 3.381 1.00 0.00 C ATOM 582 C MET A 40 13.332 -10.443 4.427 1.00 0.00 C ATOM 583 O MET A 40 13.801 -11.470 4.920 1.00 0.00 O ATOM 584 CB MET A 40 14.955 -8.575 4.061 1.00 0.00 C ATOM 585 CG MET A 40 16.346 -9.049 4.448 1.00 0.00 C ATOM 586 SD MET A 40 17.376 -7.721 5.102 1.00 0.00 S ATOM 587 CE MET A 40 17.203 -6.493 3.810 1.00 0.00 C ATOM 0 H MET A 40 12.957 -8.081 2.612 1.00 0.00 H new ATOM 0 HA MET A 40 14.770 -10.339 2.850 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.045 -7.719 3.392 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.436 -8.228 4.955 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.262 -9.839 5.194 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.833 -9.485 3.576 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.026 -5.781 3.872 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.220 -6.984 2.837 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.257 -5.965 3.934 1.00 0.00 H new ATOM 597 N ASN A 41 12.140 -9.960 4.762 1.00 0.00 N ATOM 598 CA ASN A 41 11.295 -10.624 5.750 1.00 0.00 C ATOM 599 C ASN A 41 9.814 -10.383 5.450 1.00 0.00 C ATOM 600 O ASN A 41 9.103 -9.757 6.238 1.00 0.00 O ATOM 601 CB ASN A 41 11.641 -10.131 7.158 1.00 0.00 C ATOM 602 CG ASN A 41 12.303 -11.205 8.000 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.787 -11.598 9.045 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.456 -11.685 7.546 1.00 0.00 N ATOM 0 H ASN A 41 11.737 -9.112 4.364 1.00 0.00 H new ATOM 0 HA ASN A 41 11.482 -11.696 5.697 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.305 -9.269 7.085 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.732 -9.792 7.655 1.00 0.00 H new ATOM 0 HD21 ASN A 41 13.949 -12.408 8.070 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.848 -11.330 6.674 1.00 0.00 H new ATOM 611 N PRO A 42 9.329 -10.879 4.299 1.00 0.00 N ATOM 612 CA PRO A 42 7.934 -10.716 3.892 1.00 0.00 C ATOM 613 C PRO A 42 7.019 -11.766 4.518 1.00 0.00 C ATOM 614 O PRO A 42 7.473 -12.834 4.927 1.00 0.00 O ATOM 615 CB PRO A 42 8.005 -10.902 2.380 1.00 0.00 C ATOM 616 CG PRO A 42 9.125 -11.867 2.174 1.00 0.00 C ATOM 617 CD PRO A 42 10.107 -11.635 3.297 1.00 0.00 C ATOM 0 HA PRO A 42 7.517 -9.759 4.207 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.067 -11.292 1.984 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.197 -9.957 1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.759 -12.894 2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.600 -11.709 1.206 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.477 -12.576 3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.976 -11.071 2.958 1.00 0.00 H new ATOM 625 N CYS A 43 5.727 -11.455 4.586 1.00 0.00 N ATOM 626 CA CYS A 43 4.749 -12.347 5.148 1.00 0.00 C ATOM 627 C CYS A 43 4.315 -13.384 4.123 1.00 0.00 C ATOM 628 O CYS A 43 5.118 -14.186 3.646 1.00 0.00 O ATOM 629 CB CYS A 43 3.559 -11.524 5.616 1.00 0.00 C ATOM 630 SG CYS A 43 3.988 -10.149 6.733 1.00 0.00 S ATOM 0 H CYS A 43 5.341 -10.573 4.249 1.00 0.00 H new ATOM 0 HA CYS A 43 5.182 -12.883 5.993 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.046 -11.120 4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.854 -12.182 6.124 1.00 0.00 H new ATOM 635 N SER A 44 3.039 -13.356 3.798 1.00 0.00 N ATOM 636 CA SER A 44 2.469 -14.281 2.837 1.00 0.00 C ATOM 637 C SER A 44 2.710 -13.806 1.408 1.00 0.00 C ATOM 638 O SER A 44 2.243 -12.738 1.012 1.00 0.00 O ATOM 639 CB SER A 44 0.970 -14.454 3.087 1.00 0.00 C ATOM 640 OG SER A 44 0.367 -13.222 3.443 1.00 0.00 O ATOM 0 H SER A 44 2.369 -12.694 4.190 1.00 0.00 H new ATOM 0 HA SER A 44 2.963 -15.244 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.492 -14.851 2.191 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.812 -15.183 3.882 1.00 0.00 H new ATOM 0 HG SER A 44 0.685 -12.516 2.842 1.00 0.00 H new ATOM 646 N ARG A 45 3.442 -14.606 0.640 1.00 0.00 N ATOM 647 CA ARG A 45 3.746 -14.267 -0.745 1.00 0.00 C ATOM 648 C ARG A 45 4.029 -15.524 -1.562 1.00 0.00 C ATOM 649 O ARG A 45 4.861 -15.512 -2.469 1.00 0.00 O ATOM 650 CB ARG A 45 4.946 -13.321 -0.808 1.00 0.00 C ATOM 651 CG ARG A 45 4.868 -12.315 -1.945 1.00 0.00 C ATOM 652 CD ARG A 45 3.625 -11.449 -1.838 1.00 0.00 C ATOM 653 NE ARG A 45 3.419 -10.950 -0.481 1.00 0.00 N ATOM 654 CZ ARG A 45 4.158 -9.994 0.077 1.00 0.00 C ATOM 655 NH1 ARG A 45 5.150 -9.430 -0.603 1.00 0.00 N ATOM 656 NH2 ARG A 45 3.905 -9.599 1.317 1.00 0.00 N ATOM 0 H ARG A 45 3.836 -15.493 0.953 1.00 0.00 H new ATOM 0 HA ARG A 45 2.876 -13.767 -1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.024 -12.783 0.137 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.857 -13.910 -0.916 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.756 -11.682 -1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.864 -12.842 -2.899 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.710 -10.607 -2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.754 -12.026 -2.148 1.00 0.00 H new ATOM 0 HE ARG A 45 2.665 -11.358 0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.349 -9.729 -1.558 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.713 -8.698 -0.170 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.144 -10.028 1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.471 -8.866 1.744 1.00 0.00 H new ATOM 670 N THR A 46 3.331 -16.606 -1.233 1.00 0.00 N ATOM 671 CA THR A 46 3.506 -17.871 -1.936 1.00 0.00 C ATOM 672 C THR A 46 2.414 -18.067 -2.982 1.00 0.00 C ATOM 673 O THR A 46 1.226 -18.106 -2.598 1.00 0.00 O ATOM 674 CB THR A 46 3.492 -19.036 -0.942 1.00 0.00 C ATOM 675 OG1 THR A 46 2.768 -18.690 0.225 1.00 0.00 O ATOM 676 CG2 THR A 46 4.876 -19.470 -0.512 1.00 0.00 C ATOM 677 OXT THR A 46 2.756 -18.178 -4.179 1.00 0.00 O ATOM 0 H THR A 46 2.639 -16.632 -0.484 1.00 0.00 H new ATOM 0 HA THR A 46 4.470 -17.847 -2.444 1.00 0.00 H new ATOM 0 HB THR A 46 3.017 -19.863 -1.470 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.769 -19.447 0.847 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.795 -20.298 0.192 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.445 -19.790 -1.385 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.387 -18.635 -0.032 1.00 0.00 H new TER 685 THR A 46