USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 357 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= -0.0407 (180deg=-0.892) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0748 USER MOD Single : A 4 ASN :FLIP amide:sc= -0.93 F(o=-1.7,f=-0.93) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0163 (180deg=-0.257) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -71:sc= 0.367 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.3!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -0.0585 (180deg=-0.425) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot -116:sc= 0.0492 USER MOD Single : A 39 LYS NZ :NH3+ -132:sc= -0.514 (180deg=-2.04!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.013 -8.238 -14.198 1.00 0.00 N ATOM 2 CA MET A 1 -9.099 -8.118 -13.026 1.00 0.00 C ATOM 3 C MET A 1 -7.828 -7.389 -13.455 1.00 0.00 C ATOM 4 O MET A 1 -7.846 -6.589 -14.393 1.00 0.00 O ATOM 5 CB MET A 1 -8.752 -9.517 -12.498 1.00 0.00 C ATOM 6 CG MET A 1 -9.960 -10.447 -12.642 1.00 0.00 C ATOM 7 SD MET A 1 -9.761 -11.869 -11.536 1.00 0.00 S ATOM 8 CE MET A 1 -10.832 -13.014 -12.442 1.00 0.00 C ATOM 0 H1 MET A 1 -10.986 -8.395 -13.865 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.976 -7.362 -14.758 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.716 -9.040 -14.790 1.00 0.00 H new ATOM 0 HA MET A 1 -9.588 -7.553 -12.232 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.903 -9.922 -13.049 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.453 -9.456 -11.452 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.877 -9.910 -12.400 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.051 -10.785 -13.674 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.856 -13.974 -11.927 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.841 -12.604 -12.494 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.444 -13.153 -13.451 1.00 0.00 H new ATOM 20 N ILE A 2 -6.726 -7.675 -12.765 1.00 0.00 N ATOM 21 CA ILE A 2 -5.442 -7.049 -13.076 1.00 0.00 C ATOM 22 C ILE A 2 -4.340 -8.101 -13.123 1.00 0.00 C ATOM 23 O ILE A 2 -3.265 -7.860 -13.673 1.00 0.00 O ATOM 24 CB ILE A 2 -5.104 -5.990 -12.018 1.00 0.00 C ATOM 25 CG1 ILE A 2 -3.835 -5.231 -12.433 1.00 0.00 C ATOM 26 CG2 ILE A 2 -4.871 -6.663 -10.660 1.00 0.00 C ATOM 27 CD1 ILE A 2 -3.963 -3.758 -12.039 1.00 0.00 C ATOM 0 H ILE A 2 -6.696 -8.335 -11.988 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.515 -6.569 -14.052 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.937 -5.292 -11.937 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.962 -5.672 -11.951 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.683 -5.318 -13.509 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.632 -5.905 -9.914 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.773 -7.196 -10.359 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.043 -7.367 -10.740 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.061 -3.223 -12.335 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.826 -3.321 -12.541 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.094 -3.680 -10.960 1.00 0.00 H new ATOM 39 N SER A 3 -4.620 -9.265 -12.533 1.00 0.00 N ATOM 40 CA SER A 3 -3.656 -10.366 -12.490 1.00 0.00 C ATOM 41 C SER A 3 -2.541 -10.056 -11.496 1.00 0.00 C ATOM 42 O SER A 3 -2.155 -10.909 -10.696 1.00 0.00 O ATOM 43 CB SER A 3 -3.055 -10.619 -13.878 1.00 0.00 C ATOM 44 OG SER A 3 -4.068 -10.476 -14.867 1.00 0.00 O ATOM 0 H SER A 3 -5.509 -9.470 -12.077 1.00 0.00 H new ATOM 0 HA SER A 3 -4.184 -11.264 -12.169 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.244 -9.916 -14.069 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.626 -11.620 -13.923 1.00 0.00 H new ATOM 0 HG SER A 3 -3.684 -10.636 -15.754 1.00 0.00 H new ATOM 50 N ASN A 4 -2.028 -8.829 -11.554 1.00 0.00 N ATOM 51 CA ASN A 4 -0.958 -8.407 -10.658 1.00 0.00 C ATOM 52 C ASN A 4 -1.427 -8.451 -9.206 1.00 0.00 C ATOM 53 O ASN A 4 -2.239 -7.628 -8.780 1.00 0.00 O ATOM 54 CB ASN A 4 -0.501 -6.984 -11.003 1.00 0.00 C ATOM 55 CG ASN A 4 -0.489 -6.767 -12.515 1.00 0.00 C ATOM 56 OD1 ASN A 4 -0.311 -7.782 -13.315 1.00 0.00 O flip ATOM 57 ND2 ASN A 4 -0.647 -5.638 -12.979 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.336 -8.112 -12.211 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.121 -9.094 -10.784 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.167 -6.260 -10.533 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.496 -6.810 -10.599 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.786 -4.844 -12.353 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.639 -5.496 -13.989 1.00 0.00 H new ATOM 64 N ALA A 5 -0.903 -9.413 -8.450 1.00 0.00 N ATOM 65 CA ALA A 5 -1.263 -9.557 -7.041 1.00 0.00 C ATOM 66 C ALA A 5 -0.834 -8.321 -6.253 1.00 0.00 C ATOM 67 O ALA A 5 -1.147 -8.186 -5.070 1.00 0.00 O ATOM 68 CB ALA A 5 -0.592 -10.803 -6.454 1.00 0.00 C ATOM 0 H ALA A 5 -0.231 -10.102 -8.787 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.345 -9.663 -6.968 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.866 -10.903 -5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.923 -11.686 -7.001 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.490 -10.708 -6.540 1.00 0.00 H new ATOM 74 N LYS A 6 -0.116 -7.425 -6.924 1.00 0.00 N ATOM 75 CA LYS A 6 0.362 -6.200 -6.295 1.00 0.00 C ATOM 76 C LYS A 6 -0.805 -5.274 -5.969 1.00 0.00 C ATOM 77 O LYS A 6 -1.036 -4.939 -4.807 1.00 0.00 O ATOM 78 CB LYS A 6 1.336 -5.481 -7.235 1.00 0.00 C ATOM 79 CG LYS A 6 2.606 -6.323 -7.409 1.00 0.00 C ATOM 80 CD LYS A 6 2.498 -7.164 -8.687 1.00 0.00 C ATOM 81 CE LYS A 6 3.681 -8.135 -8.767 1.00 0.00 C ATOM 82 NZ LYS A 6 4.840 -7.457 -9.412 1.00 0.00 N ATOM 0 H LYS A 6 0.147 -7.525 -7.904 1.00 0.00 H new ATOM 0 HA LYS A 6 0.872 -6.463 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.864 -5.313 -8.203 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.591 -4.501 -6.830 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.480 -5.674 -7.462 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.744 -6.973 -6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.559 -7.718 -8.691 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.489 -6.514 -9.562 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.955 -8.474 -7.768 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.400 -9.020 -9.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.642 -8.117 -9.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.575 -7.155 -10.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.113 -6.626 -8.850 1.00 0.00 H new ATOM 96 N ILE A 7 -1.536 -4.864 -7.003 1.00 0.00 N ATOM 97 CA ILE A 7 -2.679 -3.978 -6.819 1.00 0.00 C ATOM 98 C ILE A 7 -3.672 -4.585 -5.833 1.00 0.00 C ATOM 99 O ILE A 7 -4.086 -3.930 -4.880 1.00 0.00 O ATOM 100 CB ILE A 7 -3.370 -3.714 -8.164 1.00 0.00 C ATOM 101 CG1 ILE A 7 -2.563 -2.679 -8.961 1.00 0.00 C ATOM 102 CG2 ILE A 7 -4.788 -3.173 -7.925 1.00 0.00 C ATOM 103 CD1 ILE A 7 -1.410 -3.370 -9.692 1.00 0.00 C ATOM 0 H ILE A 7 -1.357 -5.130 -7.971 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.319 -3.032 -6.415 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.428 -4.647 -8.724 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.210 -2.174 -9.679 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.173 -1.914 -8.290 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.273 -2.988 -8.883 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.366 -3.905 -7.361 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.732 -2.242 -7.361 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.841 -2.630 -10.256 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.757 -3.854 -8.966 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.810 -4.119 -10.376 1.00 0.00 H new ATOM 115 N ALA A 8 -4.049 -5.840 -6.068 1.00 0.00 N ATOM 116 CA ALA A 8 -4.998 -6.522 -5.192 1.00 0.00 C ATOM 117 C ALA A 8 -4.505 -6.504 -3.746 1.00 0.00 C ATOM 118 O ALA A 8 -5.278 -6.246 -2.822 1.00 0.00 O ATOM 119 CB ALA A 8 -5.189 -7.970 -5.651 1.00 0.00 C ATOM 0 H ALA A 8 -3.715 -6.401 -6.851 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.952 -5.997 -5.245 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.898 -8.470 -4.992 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.572 -7.981 -6.671 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.232 -8.492 -5.617 1.00 0.00 H new ATOM 125 N ARG A 9 -3.216 -6.774 -3.561 1.00 0.00 N ATOM 126 CA ARG A 9 -2.623 -6.784 -2.225 1.00 0.00 C ATOM 127 C ARG A 9 -2.736 -5.403 -1.577 1.00 0.00 C ATOM 128 O ARG A 9 -3.467 -5.222 -0.603 1.00 0.00 O ATOM 129 CB ARG A 9 -1.148 -7.202 -2.313 1.00 0.00 C ATOM 130 CG ARG A 9 -0.473 -7.070 -0.940 1.00 0.00 C ATOM 131 CD ARG A 9 -1.186 -7.957 0.089 1.00 0.00 C ATOM 132 NE ARG A 9 -1.467 -9.277 -0.475 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.543 -10.238 -0.497 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.654 -10.015 -0.024 1.00 0.00 N ATOM 135 NH2 ARG A 9 -0.835 -11.408 -0.996 1.00 0.00 N ATOM 0 H ARG A 9 -2.563 -6.988 -4.315 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.164 -7.502 -1.609 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.075 -8.231 -2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.629 -6.579 -3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.576 -7.357 -1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.497 -6.030 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.566 -8.061 0.979 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.117 -7.484 0.402 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.392 -9.467 -0.861 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.887 -9.101 0.365 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.356 -10.755 -0.044 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.768 -11.585 -1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.130 -12.145 -1.014 1.00 0.00 H new ATOM 149 N ILE A 10 -1.999 -4.438 -2.125 1.00 0.00 N ATOM 150 CA ILE A 10 -2.009 -3.073 -1.599 1.00 0.00 C ATOM 151 C ILE A 10 -3.436 -2.540 -1.476 1.00 0.00 C ATOM 152 O ILE A 10 -3.782 -1.897 -0.484 1.00 0.00 O ATOM 153 CB ILE A 10 -1.185 -2.158 -2.517 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.301 -2.513 -2.384 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.394 -0.692 -2.114 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.071 -1.992 -3.600 1.00 0.00 C ATOM 0 H ILE A 10 -1.389 -4.575 -2.931 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.566 -3.086 -0.603 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.508 -2.297 -3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.708 -2.078 -1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.420 -3.593 -2.303 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.807 -0.048 -2.768 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.450 -0.437 -2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.074 -0.549 -1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.126 -2.247 -3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.672 -2.448 -4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.964 -0.909 -3.662 1.00 0.00 H new ATOM 168 N ASN A 11 -4.258 -2.810 -2.488 1.00 0.00 N ATOM 169 CA ASN A 11 -5.647 -2.353 -2.484 1.00 0.00 C ATOM 170 C ASN A 11 -6.387 -2.894 -1.265 1.00 0.00 C ATOM 171 O ASN A 11 -7.018 -2.139 -0.524 1.00 0.00 O ATOM 172 CB ASN A 11 -6.350 -2.818 -3.762 1.00 0.00 C ATOM 173 CG ASN A 11 -7.846 -2.526 -3.684 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.246 -1.388 -3.438 1.00 0.00 O ATOM 175 ND2 ASN A 11 -8.698 -3.494 -3.880 1.00 0.00 N ATOM 0 H ASN A 11 -3.989 -3.340 -3.317 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.653 -1.264 -2.441 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.919 -2.312 -4.626 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.189 -3.886 -3.905 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.700 -3.310 -3.830 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.362 -4.435 -4.084 1.00 0.00 H new ATOM 182 N GLU A 12 -6.301 -4.206 -1.063 1.00 0.00 N ATOM 183 CA GLU A 12 -6.962 -4.843 0.069 1.00 0.00 C ATOM 184 C GLU A 12 -6.463 -4.239 1.380 1.00 0.00 C ATOM 185 O GLU A 12 -7.254 -3.924 2.268 1.00 0.00 O ATOM 186 CB GLU A 12 -6.682 -6.351 0.043 1.00 0.00 C ATOM 187 CG GLU A 12 -7.268 -7.020 1.293 1.00 0.00 C ATOM 188 CD GLU A 12 -6.284 -6.930 2.460 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.117 -7.226 2.256 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.712 -6.566 3.542 1.00 0.00 O ATOM 0 H GLU A 12 -5.783 -4.845 -1.666 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.037 -4.675 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.117 -6.794 -0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.607 -6.528 -0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.207 -6.538 1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.495 -8.065 1.081 1.00 0.00 H new ATOM 197 N LEU A 13 -5.146 -4.078 1.486 1.00 0.00 N ATOM 198 CA LEU A 13 -4.542 -3.509 2.687 1.00 0.00 C ATOM 199 C LEU A 13 -5.064 -2.096 2.942 1.00 0.00 C ATOM 200 O LEU A 13 -5.498 -1.773 4.049 1.00 0.00 O ATOM 201 CB LEU A 13 -3.015 -3.468 2.529 1.00 0.00 C ATOM 202 CG LEU A 13 -2.341 -3.687 3.890 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.821 -3.702 3.708 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.725 -2.555 4.848 1.00 0.00 C ATOM 0 H LEU A 13 -4.479 -4.333 0.757 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.809 -4.138 3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.693 -4.237 1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.710 -2.508 2.113 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.672 -4.639 4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.340 -3.857 4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.544 -4.510 3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.495 -2.750 3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.244 -2.716 5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.398 -1.601 4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.807 -2.541 4.980 1.00 0.00 H new ATOM 216 N ALA A 14 -5.008 -1.257 1.910 1.00 0.00 N ATOM 217 CA ALA A 14 -5.463 0.127 2.024 1.00 0.00 C ATOM 218 C ALA A 14 -6.892 0.201 2.559 1.00 0.00 C ATOM 219 O ALA A 14 -7.146 0.846 3.575 1.00 0.00 O ATOM 220 CB ALA A 14 -5.394 0.809 0.656 1.00 0.00 C ATOM 0 H ALA A 14 -4.653 -1.510 0.988 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.808 0.640 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.734 1.841 0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.366 0.796 0.295 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.033 0.277 -0.049 1.00 0.00 H new ATOM 226 N ALA A 15 -7.817 -0.453 1.862 1.00 0.00 N ATOM 227 CA ALA A 15 -9.221 -0.444 2.268 1.00 0.00 C ATOM 228 C ALA A 15 -9.405 -1.078 3.648 1.00 0.00 C ATOM 229 O ALA A 15 -10.225 -0.620 4.444 1.00 0.00 O ATOM 230 CB ALA A 15 -10.064 -1.203 1.240 1.00 0.00 C ATOM 0 H ALA A 15 -7.623 -0.993 1.019 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.549 0.594 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.110 -1.193 1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.968 -0.724 0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.715 -2.234 1.173 1.00 0.00 H new ATOM 236 N LYS A 16 -8.635 -2.127 3.926 1.00 0.00 N ATOM 237 CA LYS A 16 -8.720 -2.806 5.215 1.00 0.00 C ATOM 238 C LYS A 16 -8.342 -1.845 6.330 1.00 0.00 C ATOM 239 O LYS A 16 -9.139 -1.572 7.230 1.00 0.00 O ATOM 240 CB LYS A 16 -7.791 -4.026 5.237 1.00 0.00 C ATOM 241 CG LYS A 16 -8.056 -4.851 6.502 1.00 0.00 C ATOM 242 CD LYS A 16 -6.851 -5.751 6.795 1.00 0.00 C ATOM 243 CE LYS A 16 -7.034 -6.429 8.155 1.00 0.00 C ATOM 244 NZ LYS A 16 -8.229 -7.318 8.109 1.00 0.00 N ATOM 0 H LYS A 16 -7.951 -2.522 3.281 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.745 -3.145 5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.956 -4.638 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.750 -3.704 5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.241 -4.188 7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.952 -5.458 6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.748 -6.504 6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.935 -5.161 6.792 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.146 -7.008 8.407 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.156 -5.677 8.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.231 -7.940 8.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.093 -6.739 8.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.198 -7.896 7.245 1.00 0.00 H new ATOM 258 N ALA A 17 -7.121 -1.321 6.251 1.00 0.00 N ATOM 259 CA ALA A 17 -6.641 -0.373 7.245 1.00 0.00 C ATOM 260 C ALA A 17 -7.587 0.818 7.320 1.00 0.00 C ATOM 261 O ALA A 17 -7.690 1.473 8.356 1.00 0.00 O ATOM 262 CB ALA A 17 -5.234 0.109 6.879 1.00 0.00 C ATOM 0 H ALA A 17 -6.452 -1.537 5.512 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.605 -0.868 8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.885 0.818 7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.556 -0.743 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.258 0.596 5.904 1.00 0.00 H new ATOM 268 N LYS A 18 -8.288 1.084 6.218 1.00 0.00 N ATOM 269 CA LYS A 18 -9.232 2.197 6.188 1.00 0.00 C ATOM 270 C LYS A 18 -10.350 1.951 7.196 1.00 0.00 C ATOM 271 O LYS A 18 -10.512 2.707 8.155 1.00 0.00 O ATOM 272 CB LYS A 18 -9.825 2.362 4.783 1.00 0.00 C ATOM 273 CG LYS A 18 -10.196 3.831 4.543 1.00 0.00 C ATOM 274 CD LYS A 18 -11.214 4.290 5.596 1.00 0.00 C ATOM 275 CE LYS A 18 -11.866 5.601 5.150 1.00 0.00 C ATOM 276 NZ LYS A 18 -12.640 6.180 6.286 1.00 0.00 N ATOM 0 H LYS A 18 -8.222 0.554 5.349 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.702 3.112 6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.105 2.032 4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.708 1.732 4.675 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.303 4.454 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.614 3.951 3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.976 3.524 5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.719 4.428 6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.103 6.305 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.525 5.422 4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.084 7.071 5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.377 5.509 6.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.999 6.365 7.084 1.00 0.00 H new ATOM 290 N ALA A 19 -11.111 0.883 6.976 1.00 0.00 N ATOM 291 CA ALA A 19 -12.207 0.535 7.874 1.00 0.00 C ATOM 292 C ALA A 19 -11.664 -0.016 9.192 1.00 0.00 C ATOM 293 O ALA A 19 -12.432 -0.373 10.087 1.00 0.00 O ATOM 294 CB ALA A 19 -13.112 -0.507 7.212 1.00 0.00 C ATOM 0 H ALA A 19 -10.990 0.247 6.188 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.785 1.435 8.082 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.928 -0.762 7.888 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.521 -0.099 6.287 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.533 -1.403 6.988 1.00 0.00 H new ATOM 300 N GLY A 20 -10.338 -0.082 9.302 1.00 0.00 N ATOM 301 CA GLY A 20 -9.703 -0.590 10.513 1.00 0.00 C ATOM 302 C GLY A 20 -9.233 0.556 11.403 1.00 0.00 C ATOM 303 O GLY A 20 -9.864 0.864 12.414 1.00 0.00 O ATOM 0 H GLY A 20 -9.688 0.208 8.572 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.406 -1.217 11.061 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.855 -1.220 10.247 1.00 0.00 H new ATOM 307 N VAL A 21 -8.124 1.185 11.015 1.00 0.00 N ATOM 308 CA VAL A 21 -7.570 2.300 11.783 1.00 0.00 C ATOM 309 C VAL A 21 -6.703 3.188 10.893 1.00 0.00 C ATOM 310 O VAL A 21 -6.689 4.408 11.055 1.00 0.00 O ATOM 311 CB VAL A 21 -6.720 1.778 12.952 1.00 0.00 C ATOM 312 CG1 VAL A 21 -7.628 1.289 14.086 1.00 0.00 C ATOM 313 CG2 VAL A 21 -5.840 0.618 12.473 1.00 0.00 C ATOM 0 H VAL A 21 -7.594 0.943 10.178 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.403 2.884 12.173 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.091 2.589 13.319 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.016 0.921 14.909 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.249 2.113 14.436 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.266 0.484 13.720 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.239 0.250 13.304 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.472 -0.187 12.098 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.183 0.965 11.675 1.00 0.00 H new ATOM 323 N ILE A 22 -5.979 2.555 9.965 1.00 0.00 N ATOM 324 CA ILE A 22 -5.085 3.260 9.039 1.00 0.00 C ATOM 325 C ILE A 22 -4.305 4.370 9.750 1.00 0.00 C ATOM 326 O ILE A 22 -4.799 5.482 9.943 1.00 0.00 O ATOM 327 CB ILE A 22 -5.863 3.827 7.836 1.00 0.00 C ATOM 328 CG1 ILE A 22 -4.946 4.747 7.017 1.00 0.00 C ATOM 329 CG2 ILE A 22 -7.090 4.620 8.303 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.706 3.976 6.559 1.00 0.00 C ATOM 0 H ILE A 22 -5.995 1.544 9.834 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.365 2.532 8.665 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.200 2.993 7.221 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.484 5.134 6.152 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.649 5.606 7.618 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.623 5.010 7.436 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.751 3.966 8.871 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.769 5.448 8.935 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.061 4.636 5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.162 3.611 7.430 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.010 3.131 5.941 1.00 0.00 H new ATOM 342 N THR A 23 -3.073 4.050 10.134 1.00 0.00 N ATOM 343 CA THR A 23 -2.212 5.007 10.825 1.00 0.00 C ATOM 344 C THR A 23 -1.078 5.470 9.914 1.00 0.00 C ATOM 345 O THR A 23 -0.768 4.819 8.914 1.00 0.00 O ATOM 346 CB THR A 23 -1.622 4.363 12.085 1.00 0.00 C ATOM 347 OG1 THR A 23 -0.813 3.255 11.714 1.00 0.00 O ATOM 348 CG2 THR A 23 -2.753 3.887 13.002 1.00 0.00 C ATOM 0 H THR A 23 -2.648 3.136 9.979 1.00 0.00 H new ATOM 0 HA THR A 23 -2.815 5.871 11.103 1.00 0.00 H new ATOM 0 HB THR A 23 -1.015 5.097 12.615 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.384 2.527 11.390 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.329 3.430 13.896 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.372 4.737 13.288 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.364 3.154 12.475 1.00 0.00 H new ATOM 356 N GLU A 24 -0.461 6.598 10.270 1.00 0.00 N ATOM 357 CA GLU A 24 0.644 7.142 9.482 1.00 0.00 C ATOM 358 C GLU A 24 1.716 6.077 9.259 1.00 0.00 C ATOM 359 O GLU A 24 2.260 5.952 8.162 1.00 0.00 O ATOM 360 CB GLU A 24 1.260 8.350 10.203 1.00 0.00 C ATOM 361 CG GLU A 24 1.869 9.319 9.181 1.00 0.00 C ATOM 362 CD GLU A 24 3.030 8.654 8.443 1.00 0.00 C ATOM 363 OE1 GLU A 24 3.990 8.280 9.099 1.00 0.00 O ATOM 364 OE2 GLU A 24 2.944 8.529 7.231 1.00 0.00 O ATOM 0 H GLU A 24 -0.706 7.149 11.093 1.00 0.00 H new ATOM 0 HA GLU A 24 0.255 7.459 8.515 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.497 8.861 10.790 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.028 8.015 10.900 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.107 9.631 8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.219 10.219 9.687 1.00 0.00 H new ATOM 371 N GLU A 25 2.010 5.313 10.310 1.00 0.00 N ATOM 372 CA GLU A 25 3.015 4.258 10.229 1.00 0.00 C ATOM 373 C GLU A 25 2.693 3.295 9.090 1.00 0.00 C ATOM 374 O GLU A 25 3.518 3.066 8.205 1.00 0.00 O ATOM 375 CB GLU A 25 3.065 3.488 11.553 1.00 0.00 C ATOM 376 CG GLU A 25 4.298 2.576 11.577 1.00 0.00 C ATOM 377 CD GLU A 25 4.203 1.586 12.737 1.00 0.00 C ATOM 378 OE1 GLU A 25 3.697 1.966 13.782 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.643 0.460 12.565 1.00 0.00 O ATOM 0 H GLU A 25 1.567 5.405 11.224 1.00 0.00 H new ATOM 0 HA GLU A 25 3.984 4.717 10.036 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.101 4.186 12.389 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.159 2.894 11.673 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.377 2.035 10.634 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.202 3.177 11.676 1.00 0.00 H new ATOM 386 N GLU A 26 1.484 2.737 9.118 1.00 0.00 N ATOM 387 CA GLU A 26 1.059 1.804 8.079 1.00 0.00 C ATOM 388 C GLU A 26 0.999 2.507 6.726 1.00 0.00 C ATOM 389 O GLU A 26 1.483 1.982 5.723 1.00 0.00 O ATOM 390 CB GLU A 26 -0.321 1.231 8.418 1.00 0.00 C ATOM 391 CG GLU A 26 -0.179 0.147 9.492 1.00 0.00 C ATOM 392 CD GLU A 26 -1.542 -0.167 10.110 1.00 0.00 C ATOM 393 OE1 GLU A 26 -2.134 0.734 10.683 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.971 -1.304 10.002 1.00 0.00 O ATOM 0 H GLU A 26 0.788 2.913 9.842 1.00 0.00 H new ATOM 0 HA GLU A 26 1.785 0.992 8.027 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.978 2.025 8.773 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.782 0.812 7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.246 -0.756 9.054 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.511 0.481 10.267 1.00 0.00 H new ATOM 401 N LYS A 27 0.402 3.698 6.711 1.00 0.00 N ATOM 402 CA LYS A 27 0.275 4.478 5.482 1.00 0.00 C ATOM 403 C LYS A 27 1.637 4.676 4.823 1.00 0.00 C ATOM 404 O LYS A 27 1.772 4.527 3.610 1.00 0.00 O ATOM 405 CB LYS A 27 -0.349 5.846 5.794 1.00 0.00 C ATOM 406 CG LYS A 27 -1.054 6.394 4.549 1.00 0.00 C ATOM 407 CD LYS A 27 -1.682 7.755 4.872 1.00 0.00 C ATOM 408 CE LYS A 27 -2.968 7.554 5.679 1.00 0.00 C ATOM 409 NZ LYS A 27 -3.683 8.856 5.810 1.00 0.00 N ATOM 0 H LYS A 27 -0.001 4.143 7.536 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.369 3.931 4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.061 5.752 6.614 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.424 6.542 6.121 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.342 6.496 3.730 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.823 5.697 4.217 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.978 8.365 5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.901 8.293 3.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.609 6.823 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.732 7.156 6.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.556 8.719 6.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.071 9.540 6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.921 9.218 4.865 1.00 0.00 H new ATOM 423 N ALA A 28 2.640 5.010 5.630 1.00 0.00 N ATOM 424 CA ALA A 28 3.987 5.225 5.114 1.00 0.00 C ATOM 425 C ALA A 28 4.526 3.953 4.464 1.00 0.00 C ATOM 426 O ALA A 28 5.171 4.006 3.417 1.00 0.00 O ATOM 427 CB ALA A 28 4.918 5.656 6.249 1.00 0.00 C ATOM 0 H ALA A 28 2.546 5.137 6.638 1.00 0.00 H new ATOM 0 HA ALA A 28 3.944 6.011 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.922 5.815 5.856 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.550 6.583 6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.946 4.878 7.012 1.00 0.00 H new ATOM 433 N GLU A 29 4.258 2.815 5.099 1.00 0.00 N ATOM 434 CA GLU A 29 4.720 1.531 4.583 1.00 0.00 C ATOM 435 C GLU A 29 4.184 1.286 3.173 1.00 0.00 C ATOM 436 O GLU A 29 4.945 1.277 2.206 1.00 0.00 O ATOM 437 CB GLU A 29 4.270 0.401 5.516 1.00 0.00 C ATOM 438 CG GLU A 29 5.196 -0.810 5.347 1.00 0.00 C ATOM 439 CD GLU A 29 6.601 -0.483 5.855 1.00 0.00 C ATOM 440 OE1 GLU A 29 6.708 0.106 6.918 1.00 0.00 O ATOM 441 OE2 GLU A 29 7.551 -0.830 5.172 1.00 0.00 O ATOM 0 H GLU A 29 3.726 2.756 5.967 1.00 0.00 H new ATOM 0 HA GLU A 29 5.809 1.551 4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.288 0.742 6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.242 0.119 5.291 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.794 -1.662 5.895 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.240 -1.098 4.297 1.00 0.00 H new ATOM 448 N GLN A 30 2.871 1.086 3.069 1.00 0.00 N ATOM 449 CA GLN A 30 2.236 0.839 1.777 1.00 0.00 C ATOM 450 C GLN A 30 2.640 1.898 0.751 1.00 0.00 C ATOM 451 O GLN A 30 2.789 1.600 -0.435 1.00 0.00 O ATOM 452 CB GLN A 30 0.711 0.824 1.930 1.00 0.00 C ATOM 453 CG GLN A 30 0.235 2.113 2.606 1.00 0.00 C ATOM 454 CD GLN A 30 -1.290 2.126 2.686 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.856 2.513 3.709 1.00 0.00 O ATOM 456 NE2 GLN A 30 -1.993 1.720 1.663 1.00 0.00 N ATOM 0 H GLN A 30 2.229 1.090 3.861 1.00 0.00 H new ATOM 0 HA GLN A 30 2.574 -0.134 1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.241 0.723 0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.406 -0.039 2.521 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.661 2.188 3.607 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.586 2.979 2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.523 1.400 0.816 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.012 1.723 1.711 1.00 0.00 H new ATOM 465 N GLN A 31 2.810 3.134 1.216 1.00 0.00 N ATOM 466 CA GLN A 31 3.190 4.231 0.331 1.00 0.00 C ATOM 467 C GLN A 31 4.517 3.931 -0.361 1.00 0.00 C ATOM 468 O GLN A 31 4.694 4.237 -1.540 1.00 0.00 O ATOM 469 CB GLN A 31 3.305 5.532 1.131 1.00 0.00 C ATOM 470 CG GLN A 31 3.526 6.709 0.176 1.00 0.00 C ATOM 471 CD GLN A 31 3.465 8.025 0.946 1.00 0.00 C ATOM 472 OE1 GLN A 31 2.454 8.327 1.582 1.00 0.00 O ATOM 473 NE2 GLN A 31 4.490 8.830 0.925 1.00 0.00 N ATOM 0 H GLN A 31 2.691 3.399 2.194 1.00 0.00 H new ATOM 0 HA GLN A 31 2.418 4.342 -0.431 1.00 0.00 H new ATOM 0 HB2 GLN A 31 2.399 5.691 1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.133 5.464 1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.493 6.611 -0.317 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.767 6.701 -0.606 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.326 8.578 0.398 1.00 0.00 H new ATOM 0 HE22 GLN A 31 4.456 9.712 1.436 1.00 0.00 H new ATOM 482 N LYS A 32 5.442 3.328 0.381 1.00 0.00 N ATOM 483 CA LYS A 32 6.749 2.985 -0.169 1.00 0.00 C ATOM 484 C LYS A 32 6.598 2.024 -1.347 1.00 0.00 C ATOM 485 O LYS A 32 7.168 2.246 -2.415 1.00 0.00 O ATOM 486 CB LYS A 32 7.620 2.343 0.915 1.00 0.00 C ATOM 487 CG LYS A 32 9.063 2.225 0.413 1.00 0.00 C ATOM 488 CD LYS A 32 10.013 2.066 1.606 1.00 0.00 C ATOM 489 CE LYS A 32 10.401 3.447 2.145 1.00 0.00 C ATOM 490 NZ LYS A 32 11.324 4.115 1.184 1.00 0.00 N ATOM 0 H LYS A 32 5.312 3.068 1.359 1.00 0.00 H new ATOM 0 HA LYS A 32 7.228 3.899 -0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.589 2.944 1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.232 1.357 1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.157 1.369 -0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.332 3.111 -0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.533 1.481 2.390 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.906 1.520 1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.509 4.056 2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.882 3.347 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.931 4.787 1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.917 3.399 0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.769 4.626 0.468 1.00 0.00 H new ATOM 504 N LEU A 33 5.826 0.957 -1.143 1.00 0.00 N ATOM 505 CA LEU A 33 5.602 -0.035 -2.193 1.00 0.00 C ATOM 506 C LEU A 33 5.058 0.627 -3.456 1.00 0.00 C ATOM 507 O LEU A 33 5.524 0.348 -4.562 1.00 0.00 O ATOM 508 CB LEU A 33 4.611 -1.098 -1.710 1.00 0.00 C ATOM 509 CG LEU A 33 5.274 -1.988 -0.653 1.00 0.00 C ATOM 510 CD1 LEU A 33 4.230 -2.941 -0.067 1.00 0.00 C ATOM 511 CD2 LEU A 33 6.402 -2.805 -1.295 1.00 0.00 C ATOM 0 H LEU A 33 5.347 0.758 -0.264 1.00 0.00 H new ATOM 0 HA LEU A 33 6.558 -0.505 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.726 -0.619 -1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.277 -1.705 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 33 5.687 -1.362 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.698 -3.576 0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.428 -2.364 0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.819 -3.563 -0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.870 -3.436 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.992 -3.431 -2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.147 -2.129 -1.715 1.00 0.00 H new ATOM 523 N ARG A 34 4.071 1.502 -3.282 1.00 0.00 N ATOM 524 CA ARG A 34 3.465 2.200 -4.412 1.00 0.00 C ATOM 525 C ARG A 34 4.538 2.892 -5.250 1.00 0.00 C ATOM 526 O ARG A 34 4.642 2.661 -6.456 1.00 0.00 O ATOM 527 CB ARG A 34 2.465 3.240 -3.898 1.00 0.00 C ATOM 528 CG ARG A 34 1.704 3.865 -5.076 1.00 0.00 C ATOM 529 CD ARG A 34 0.557 2.944 -5.498 1.00 0.00 C ATOM 530 NE ARG A 34 -0.271 3.601 -6.507 1.00 0.00 N ATOM 531 CZ ARG A 34 -1.122 2.911 -7.264 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.236 1.619 -7.111 1.00 0.00 N ATOM 533 NH2 ARG A 34 -1.846 3.526 -8.158 1.00 0.00 N ATOM 0 H ARG A 34 3.675 1.744 -2.374 1.00 0.00 H new ATOM 0 HA ARG A 34 2.948 1.472 -5.037 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.763 2.771 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.989 4.016 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.313 4.842 -4.791 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.381 4.025 -5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.957 2.011 -5.896 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.050 2.686 -4.630 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.195 4.610 -6.634 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.673 1.137 -6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.888 1.092 -7.692 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.760 4.535 -8.277 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.498 2.997 -8.738 1.00 0.00 H new ATOM 547 N GLN A 35 5.327 3.740 -4.597 1.00 0.00 N ATOM 548 CA GLN A 35 6.394 4.471 -5.275 1.00 0.00 C ATOM 549 C GLN A 35 7.454 3.514 -5.825 1.00 0.00 C ATOM 550 O GLN A 35 7.998 3.733 -6.908 1.00 0.00 O ATOM 551 CB GLN A 35 7.044 5.455 -4.297 1.00 0.00 C ATOM 552 CG GLN A 35 8.191 6.194 -4.994 1.00 0.00 C ATOM 553 CD GLN A 35 8.599 7.414 -4.176 1.00 0.00 C ATOM 554 OE1 GLN A 35 8.283 8.546 -4.545 1.00 0.00 O ATOM 555 NE2 GLN A 35 9.289 7.252 -3.080 1.00 0.00 N ATOM 0 H GLN A 35 5.248 3.938 -3.600 1.00 0.00 H new ATOM 0 HA GLN A 35 5.959 5.016 -6.113 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.303 6.169 -3.939 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.420 4.921 -3.424 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.044 5.526 -5.116 1.00 0.00 H new ATOM 0 HG3 GLN A 35 7.882 6.502 -5.993 1.00 0.00 H new ATOM 0 HE21 GLN A 35 9.550 6.314 -2.776 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.567 8.063 -2.528 1.00 0.00 H new ATOM 564 N GLU A 36 7.747 2.462 -5.066 1.00 0.00 N ATOM 565 CA GLU A 36 8.751 1.481 -5.474 1.00 0.00 C ATOM 566 C GLU A 36 8.319 0.750 -6.745 1.00 0.00 C ATOM 567 O GLU A 36 9.119 0.561 -7.663 1.00 0.00 O ATOM 568 CB GLU A 36 8.965 0.463 -4.350 1.00 0.00 C ATOM 569 CG GLU A 36 10.294 -0.271 -4.562 1.00 0.00 C ATOM 570 CD GLU A 36 10.286 -1.612 -3.828 1.00 0.00 C ATOM 571 OE1 GLU A 36 9.649 -1.700 -2.789 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.921 -2.533 -4.314 1.00 0.00 O ATOM 0 H GLU A 36 7.306 2.266 -4.168 1.00 0.00 H new ATOM 0 HA GLU A 36 9.682 2.010 -5.678 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.968 0.969 -3.384 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.143 -0.252 -4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.461 -0.433 -5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.118 0.344 -4.200 1.00 0.00 H new ATOM 579 N TYR A 37 7.055 0.336 -6.785 1.00 0.00 N ATOM 580 CA TYR A 37 6.524 -0.382 -7.940 1.00 0.00 C ATOM 581 C TYR A 37 6.769 0.396 -9.233 1.00 0.00 C ATOM 582 O TYR A 37 6.983 -0.198 -10.290 1.00 0.00 O ATOM 583 CB TYR A 37 5.020 -0.622 -7.762 1.00 0.00 C ATOM 584 CG TYR A 37 4.484 -1.391 -8.949 1.00 0.00 C ATOM 585 CD1 TYR A 37 4.768 -2.755 -9.086 1.00 0.00 C ATOM 586 CD2 TYR A 37 3.705 -0.738 -9.913 1.00 0.00 C ATOM 587 CE1 TYR A 37 4.272 -3.466 -10.184 1.00 0.00 C ATOM 588 CE2 TYR A 37 3.210 -1.450 -11.011 1.00 0.00 C ATOM 589 CZ TYR A 37 3.495 -2.814 -11.147 1.00 0.00 C ATOM 590 OH TYR A 37 3.008 -3.514 -12.231 1.00 0.00 O ATOM 0 H TYR A 37 6.382 0.485 -6.034 1.00 0.00 H new ATOM 0 HA TYR A 37 7.042 -1.339 -8.010 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.837 -1.178 -6.843 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.498 0.330 -7.667 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.370 -3.258 -8.344 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.487 0.315 -9.809 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.489 -4.519 -10.288 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.608 -0.947 -11.754 1.00 0.00 H new ATOM 0 HH TYR A 37 3.398 -3.154 -13.055 1.00 0.00 H new ATOM 600 N LEU A 38 6.734 1.724 -9.141 1.00 0.00 N ATOM 601 CA LEU A 38 6.951 2.569 -10.314 1.00 0.00 C ATOM 602 C LEU A 38 8.317 2.287 -10.933 1.00 0.00 C ATOM 603 O LEU A 38 8.425 2.046 -12.136 1.00 0.00 O ATOM 604 CB LEU A 38 6.859 4.051 -9.930 1.00 0.00 C ATOM 605 CG LEU A 38 5.620 4.296 -9.060 1.00 0.00 C ATOM 606 CD1 LEU A 38 5.496 5.792 -8.756 1.00 0.00 C ATOM 607 CD2 LEU A 38 4.363 3.822 -9.798 1.00 0.00 C ATOM 0 H LEU A 38 6.559 2.234 -8.275 1.00 0.00 H new ATOM 0 HA LEU A 38 6.176 2.339 -11.045 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.757 4.351 -9.390 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.808 4.665 -10.829 1.00 0.00 H new ATOM 0 HG LEU A 38 5.722 3.740 -8.128 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.615 5.966 -8.138 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.385 6.130 -8.224 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.399 6.346 -9.690 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.487 3.999 -9.175 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.260 4.373 -10.733 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.447 2.757 -10.012 1.00 0.00 H new ATOM 619 N LYS A 39 9.358 2.310 -10.103 1.00 0.00 N ATOM 620 CA LYS A 39 10.711 2.045 -10.582 1.00 0.00 C ATOM 621 C LYS A 39 10.818 0.604 -11.070 1.00 0.00 C ATOM 622 O LYS A 39 11.521 0.315 -12.039 1.00 0.00 O ATOM 623 CB LYS A 39 11.723 2.288 -9.458 1.00 0.00 C ATOM 624 CG LYS A 39 13.146 2.083 -9.990 1.00 0.00 C ATOM 625 CD LYS A 39 14.151 2.778 -9.065 1.00 0.00 C ATOM 626 CE LYS A 39 14.090 2.151 -7.668 1.00 0.00 C ATOM 627 NZ LYS A 39 13.079 2.871 -6.842 1.00 0.00 N ATOM 0 H LYS A 39 9.291 2.508 -9.105 1.00 0.00 H new ATOM 0 HA LYS A 39 10.930 2.720 -11.410 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.612 3.300 -9.069 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.532 1.605 -8.630 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.371 1.018 -10.052 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.228 2.486 -11.000 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.158 2.685 -9.472 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.928 3.843 -9.006 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.829 1.095 -7.743 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.069 2.204 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.489 3.102 -5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.797 3.748 -7.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.244 2.265 -6.710 1.00 0.00 H new ATOM 641 N GLY A 40 10.106 -0.293 -10.390 1.00 0.00 N ATOM 642 CA GLY A 40 10.111 -1.705 -10.754 1.00 0.00 C ATOM 643 C GLY A 40 9.152 -1.970 -11.911 1.00 0.00 C ATOM 644 O GLY A 40 8.936 -3.120 -12.297 1.00 0.00 O ATOM 0 H GLY A 40 9.520 -0.066 -9.586 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.119 -2.009 -11.035 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.824 -2.308 -9.893 1.00 0.00 H new ATOM 648 N PHE A 41 8.578 -0.898 -12.457 1.00 0.00 N ATOM 649 CA PHE A 41 7.639 -1.017 -13.569 1.00 0.00 C ATOM 650 C PHE A 41 7.280 0.366 -14.111 1.00 0.00 C ATOM 651 O PHE A 41 6.369 1.024 -13.605 1.00 0.00 O ATOM 652 CB PHE A 41 6.362 -1.732 -13.109 1.00 0.00 C ATOM 653 CG PHE A 41 5.699 -2.386 -14.298 1.00 0.00 C ATOM 654 CD1 PHE A 41 6.165 -3.620 -14.769 1.00 0.00 C ATOM 655 CD2 PHE A 41 4.621 -1.756 -14.932 1.00 0.00 C ATOM 656 CE1 PHE A 41 5.550 -4.224 -15.873 1.00 0.00 C ATOM 657 CE2 PHE A 41 4.008 -2.360 -16.035 1.00 0.00 C ATOM 658 CZ PHE A 41 4.473 -3.594 -16.506 1.00 0.00 C ATOM 0 H PHE A 41 8.747 0.059 -12.148 1.00 0.00 H new ATOM 0 HA PHE A 41 8.113 -1.599 -14.359 1.00 0.00 H new ATOM 0 HB2 PHE A 41 6.603 -2.481 -12.355 1.00 0.00 H new ATOM 0 HB3 PHE A 41 5.680 -1.020 -12.644 1.00 0.00 H new ATOM 0 HD1 PHE A 41 6.998 -4.105 -14.281 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.263 -0.804 -14.569 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.907 -5.176 -16.236 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.176 -1.874 -16.523 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.000 -4.060 -17.358 1.00 0.00 H new ATOM 668 N ARG A 42 8.008 0.800 -15.139 1.00 0.00 N ATOM 669 CA ARG A 42 7.767 2.108 -15.743 1.00 0.00 C ATOM 670 C ARG A 42 6.973 1.977 -17.043 1.00 0.00 C ATOM 671 O ARG A 42 6.175 2.853 -17.379 1.00 0.00 O ATOM 672 CB ARG A 42 9.100 2.804 -16.030 1.00 0.00 C ATOM 673 CG ARG A 42 8.881 4.318 -16.115 1.00 0.00 C ATOM 674 CD ARG A 42 10.111 4.983 -16.738 1.00 0.00 C ATOM 675 NE ARG A 42 10.163 6.394 -16.366 1.00 0.00 N ATOM 676 CZ ARG A 42 11.180 7.172 -16.728 1.00 0.00 C ATOM 677 NH1 ARG A 42 12.167 6.682 -17.431 1.00 0.00 N ATOM 678 NH2 ARG A 42 11.194 8.427 -16.377 1.00 0.00 N ATOM 0 H ARG A 42 8.765 0.268 -15.568 1.00 0.00 H new ATOM 0 HA ARG A 42 7.184 2.702 -15.039 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.819 2.574 -15.244 1.00 0.00 H new ATOM 0 HB3 ARG A 42 9.521 2.434 -16.965 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.996 4.534 -16.714 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.700 4.725 -15.120 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.016 4.477 -16.402 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.075 4.886 -17.823 1.00 0.00 H new ATOM 0 HE ARG A 42 9.402 6.793 -15.816 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.160 5.699 -17.704 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.944 7.282 -17.706 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.426 8.811 -15.826 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.973 9.025 -16.653 1.00 0.00 H new TER 692 ARG A 42