USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 -114:sc= -0.289 (180deg=-0.922) USER MOD Single : A 1 MET N :NH3+ 142:sc= 0.00436 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 87:sc= 1.22 USER MOD Single : A 25 THR OG1 : rot 139:sc= 1.34 USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= 0.137 (180deg=-2.38!) USER MOD Single : A 34 SER OG : rot -140:sc= 0.0192 USER MOD Single : A 36 SER OG : rot 180:sc= 0.132 USER MOD Single : A 39 GLN : amide:sc= 0.9 K(o=0.9,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.725 11.000 -7.820 1.00 0.00 N ATOM 2 CA MET A 1 -7.766 9.552 -7.510 1.00 0.00 C ATOM 3 C MET A 1 -8.903 9.266 -6.544 1.00 0.00 C ATOM 4 O MET A 1 -9.044 9.950 -5.534 1.00 0.00 O ATOM 5 CB MET A 1 -6.436 9.102 -6.902 1.00 0.00 C ATOM 6 CG MET A 1 -6.393 7.624 -6.540 1.00 0.00 C ATOM 7 SD MET A 1 -4.818 7.133 -5.817 1.00 0.00 S ATOM 8 CE MET A 1 -4.848 8.039 -4.271 1.00 0.00 C ATOM 0 H1 MET A 1 -6.735 11.312 -7.891 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.209 11.175 -8.724 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.202 11.531 -7.063 1.00 0.00 H new ATOM 0 HA MET A 1 -7.932 8.997 -8.433 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.634 9.317 -7.608 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.239 9.691 -6.007 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.196 7.402 -5.837 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.579 7.029 -7.434 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.061 8.793 -4.276 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.816 8.525 -4.153 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.685 7.350 -3.442 1.00 0.00 H new ATOM 20 N THR A 2 -9.715 8.278 -6.868 1.00 0.00 N ATOM 21 CA THR A 2 -10.839 7.906 -6.030 1.00 0.00 C ATOM 22 C THR A 2 -10.522 6.637 -5.244 1.00 0.00 C ATOM 23 O THR A 2 -9.997 5.673 -5.804 1.00 0.00 O ATOM 24 CB THR A 2 -12.096 7.684 -6.890 1.00 0.00 C ATOM 25 OG1 THR A 2 -11.953 8.383 -8.136 1.00 0.00 O ATOM 26 CG2 THR A 2 -13.344 8.172 -6.172 1.00 0.00 C ATOM 0 H THR A 2 -9.616 7.715 -7.712 1.00 0.00 H new ATOM 0 HA THR A 2 -11.026 8.719 -5.328 1.00 0.00 H new ATOM 0 HB THR A 2 -12.203 6.615 -7.073 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.752 8.241 -8.685 1.00 0.00 H new ATOM 0 HG21 THR A 2 -14.216 8.003 -6.803 1.00 0.00 H new ATOM 0 HG22 THR A 2 -13.462 7.626 -5.236 1.00 0.00 H new ATOM 0 HG23 THR A 2 -13.250 9.237 -5.962 1.00 0.00 H new ATOM 34 N PRO A 3 -10.803 6.633 -3.932 1.00 0.00 N ATOM 35 CA PRO A 3 -10.556 5.478 -3.065 1.00 0.00 C ATOM 36 C PRO A 3 -11.529 4.332 -3.340 1.00 0.00 C ATOM 37 O PRO A 3 -12.486 4.120 -2.590 1.00 0.00 O ATOM 38 CB PRO A 3 -10.761 6.028 -1.643 1.00 0.00 C ATOM 39 CG PRO A 3 -10.846 7.511 -1.791 1.00 0.00 C ATOM 40 CD PRO A 3 -11.365 7.759 -3.178 1.00 0.00 C ATOM 0 HA PRO A 3 -9.563 5.059 -3.227 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -11.670 5.627 -1.195 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.934 5.746 -0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.512 7.940 -1.043 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.869 7.974 -1.651 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.455 7.765 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.030 8.719 -3.571 1.00 0.00 H new ATOM 48 N PHE A 4 -11.273 3.593 -4.412 1.00 0.00 N ATOM 49 CA PHE A 4 -12.119 2.466 -4.797 1.00 0.00 C ATOM 50 C PHE A 4 -11.834 1.240 -3.935 1.00 0.00 C ATOM 51 O PHE A 4 -12.483 0.203 -4.080 1.00 0.00 O ATOM 52 CB PHE A 4 -11.912 2.120 -6.275 1.00 0.00 C ATOM 53 CG PHE A 4 -12.433 3.165 -7.220 1.00 0.00 C ATOM 54 CD1 PHE A 4 -13.772 3.529 -7.204 1.00 0.00 C ATOM 55 CD2 PHE A 4 -11.588 3.781 -8.129 1.00 0.00 C ATOM 56 CE1 PHE A 4 -14.255 4.485 -8.076 1.00 0.00 C ATOM 57 CE2 PHE A 4 -12.065 4.738 -9.004 1.00 0.00 C ATOM 58 CZ PHE A 4 -13.400 5.091 -8.977 1.00 0.00 C ATOM 0 H PHE A 4 -10.482 3.754 -5.035 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.156 2.763 -4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -10.847 1.975 -6.459 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.405 1.172 -6.489 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.444 3.059 -6.501 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -10.543 3.510 -8.154 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.300 4.759 -8.054 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.395 5.209 -9.708 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.775 5.840 -9.659 1.00 0.00 H new ATOM 68 N TRP A 5 -10.859 1.361 -3.041 1.00 0.00 N ATOM 69 CA TRP A 5 -10.491 0.269 -2.151 1.00 0.00 C ATOM 70 C TRP A 5 -11.557 0.081 -1.074 1.00 0.00 C ATOM 71 O TRP A 5 -11.407 0.543 0.059 1.00 0.00 O ATOM 72 CB TRP A 5 -9.129 0.543 -1.504 1.00 0.00 C ATOM 73 CG TRP A 5 -8.055 0.880 -2.494 1.00 0.00 C ATOM 74 CD1 TRP A 5 -7.407 0.014 -3.327 1.00 0.00 C ATOM 75 CD2 TRP A 5 -7.504 2.176 -2.753 1.00 0.00 C ATOM 76 NE1 TRP A 5 -6.491 0.692 -4.089 1.00 0.00 N ATOM 77 CE2 TRP A 5 -6.530 2.021 -3.756 1.00 0.00 C ATOM 78 CE3 TRP A 5 -7.740 3.452 -2.236 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.793 3.093 -4.251 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -7.009 4.516 -2.727 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.047 4.331 -3.726 1.00 0.00 C ATOM 0 H TRP A 5 -10.307 2.210 -2.914 1.00 0.00 H new ATOM 0 HA TRP A 5 -10.420 -0.647 -2.738 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -9.231 1.365 -0.796 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.824 -0.334 -0.933 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.589 -1.049 -3.378 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.879 0.275 -4.790 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.481 3.604 -1.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.048 2.953 -5.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.183 5.507 -2.334 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.493 5.183 -4.091 1.00 0.00 H new ATOM 92 N ARG A 6 -12.652 -0.566 -1.449 1.00 0.00 N ATOM 93 CA ARG A 6 -13.753 -0.819 -0.530 1.00 0.00 C ATOM 94 C ARG A 6 -13.848 -2.306 -0.209 1.00 0.00 C ATOM 95 O ARG A 6 -13.720 -2.709 0.945 1.00 0.00 O ATOM 96 CB ARG A 6 -15.076 -0.325 -1.129 1.00 0.00 C ATOM 97 CG ARG A 6 -15.049 1.128 -1.590 1.00 0.00 C ATOM 98 CD ARG A 6 -15.039 2.102 -0.420 1.00 0.00 C ATOM 99 NE ARG A 6 -13.724 2.192 0.216 1.00 0.00 N ATOM 100 CZ ARG A 6 -13.320 3.221 0.959 1.00 0.00 C ATOM 101 NH1 ARG A 6 -14.123 4.261 1.160 1.00 0.00 N ATOM 102 NH2 ARG A 6 -12.106 3.205 1.496 1.00 0.00 N ATOM 0 H ARG A 6 -12.802 -0.928 -2.391 1.00 0.00 H new ATOM 0 HA ARG A 6 -13.561 -0.273 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -15.337 -0.959 -1.977 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.865 -0.444 -0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -14.166 1.295 -2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.919 1.325 -2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -15.339 3.090 -0.770 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -15.777 1.787 0.318 1.00 0.00 H new ATOM 0 HE ARG A 6 -13.075 1.417 0.082 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.054 4.274 0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.808 5.046 1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.489 2.408 1.338 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.790 3.990 2.066 1.00 0.00 H new ATOM 116 N GLY A 7 -14.052 -3.117 -1.242 1.00 0.00 N ATOM 117 CA GLY A 7 -14.159 -4.552 -1.057 1.00 0.00 C ATOM 118 C GLY A 7 -12.800 -5.214 -1.016 1.00 0.00 C ATOM 119 O GLY A 7 -12.440 -5.973 -1.913 1.00 0.00 O ATOM 0 H GLY A 7 -14.145 -2.804 -2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.693 -4.760 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.748 -4.980 -1.868 1.00 0.00 H new ATOM 123 N VAL A 8 -12.042 -4.907 0.020 1.00 0.00 N ATOM 124 CA VAL A 8 -10.708 -5.460 0.182 1.00 0.00 C ATOM 125 C VAL A 8 -10.762 -6.892 0.698 1.00 0.00 C ATOM 126 O VAL A 8 -11.471 -7.195 1.654 1.00 0.00 O ATOM 127 CB VAL A 8 -9.855 -4.623 1.154 1.00 0.00 C ATOM 128 CG1 VAL A 8 -8.375 -4.883 0.934 1.00 0.00 C ATOM 129 CG2 VAL A 8 -10.167 -3.138 1.022 1.00 0.00 C ATOM 0 H VAL A 8 -12.329 -4.274 0.767 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.248 -5.441 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.109 -4.929 2.169 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -7.792 -4.281 1.631 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.162 -5.939 1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.107 -4.616 -0.088 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.550 -2.573 1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -9.955 -2.811 0.004 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -11.220 -2.966 1.247 1.00 0.00 H new ATOM 139 N SER A 9 -10.011 -7.764 0.051 1.00 0.00 N ATOM 140 CA SER A 9 -9.940 -9.167 0.441 1.00 0.00 C ATOM 141 C SER A 9 -8.531 -9.490 0.915 1.00 0.00 C ATOM 142 O SER A 9 -8.160 -10.641 1.133 1.00 0.00 O ATOM 143 CB SER A 9 -10.323 -10.057 -0.737 1.00 0.00 C ATOM 144 OG SER A 9 -11.388 -9.483 -1.475 1.00 0.00 O ATOM 0 H SER A 9 -9.435 -7.525 -0.756 1.00 0.00 H new ATOM 0 HA SER A 9 -10.640 -9.353 1.255 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.460 -10.200 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.615 -11.042 -0.374 1.00 0.00 H new ATOM 0 HG SER A 9 -11.618 -10.068 -2.227 1.00 0.00 H new ATOM 150 N LEU A 10 -7.769 -8.431 1.071 1.00 0.00 N ATOM 151 CA LEU A 10 -6.391 -8.495 1.507 1.00 0.00 C ATOM 152 C LEU A 10 -6.152 -7.369 2.497 1.00 0.00 C ATOM 153 O LEU A 10 -7.081 -6.921 3.166 1.00 0.00 O ATOM 154 CB LEU A 10 -5.451 -8.359 0.301 1.00 0.00 C ATOM 155 CG LEU A 10 -5.542 -9.482 -0.730 1.00 0.00 C ATOM 156 CD1 LEU A 10 -4.781 -9.103 -1.989 1.00 0.00 C ATOM 157 CD2 LEU A 10 -4.999 -10.779 -0.150 1.00 0.00 C ATOM 0 H LEU A 10 -8.096 -7.481 0.895 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.191 -9.454 1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.662 -7.413 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.425 -8.306 0.666 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.590 -9.633 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.854 -9.912 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.209 -8.195 -2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.733 -8.930 -1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.071 -11.570 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.956 -10.642 0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.581 -11.056 0.729 1.00 0.00 H new ATOM 169 N ARG A 11 -4.923 -6.926 2.600 1.00 0.00 N ATOM 170 CA ARG A 11 -4.590 -5.830 3.491 1.00 0.00 C ATOM 171 C ARG A 11 -5.010 -4.513 2.840 1.00 0.00 C ATOM 172 O ARG A 11 -4.598 -4.209 1.717 1.00 0.00 O ATOM 173 CB ARG A 11 -3.095 -5.832 3.817 1.00 0.00 C ATOM 174 CG ARG A 11 -2.779 -6.266 5.241 1.00 0.00 C ATOM 175 CD ARG A 11 -3.502 -7.553 5.618 1.00 0.00 C ATOM 176 NE ARG A 11 -2.823 -8.750 5.112 1.00 0.00 N ATOM 177 CZ ARG A 11 -3.454 -9.798 4.580 1.00 0.00 C ATOM 178 NH1 ARG A 11 -4.777 -9.782 4.437 1.00 0.00 N ATOM 179 NH2 ARG A 11 -2.760 -10.862 4.195 1.00 0.00 N ATOM 0 H ARG A 11 -4.132 -7.305 2.079 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.128 -5.950 4.432 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.582 -6.496 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.696 -4.831 3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.704 -6.410 5.346 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.064 -5.474 5.933 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.581 -7.616 6.703 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.518 -7.523 5.225 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.805 -8.783 5.170 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.312 -8.966 4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.256 -10.585 4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.746 -10.877 4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.241 -11.664 3.788 1.00 0.00 H new ATOM 193 N PRO A 12 -5.875 -3.742 3.524 1.00 0.00 N ATOM 194 CA PRO A 12 -6.379 -2.459 3.018 1.00 0.00 C ATOM 195 C PRO A 12 -5.274 -1.430 2.809 1.00 0.00 C ATOM 196 O PRO A 12 -4.207 -1.519 3.411 1.00 0.00 O ATOM 197 CB PRO A 12 -7.347 -1.987 4.110 1.00 0.00 C ATOM 198 CG PRO A 12 -7.662 -3.207 4.906 1.00 0.00 C ATOM 199 CD PRO A 12 -6.433 -4.065 4.844 1.00 0.00 C ATOM 0 HA PRO A 12 -6.844 -2.575 2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.893 -1.217 4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.249 -1.555 3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.907 -2.949 5.936 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.525 -3.730 4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.734 -3.829 5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.675 -5.124 4.933 1.00 0.00 H new ATOM 207 N ILE A 13 -5.554 -0.443 1.967 1.00 0.00 N ATOM 208 CA ILE A 13 -4.593 0.607 1.636 1.00 0.00 C ATOM 209 C ILE A 13 -4.014 1.300 2.878 1.00 0.00 C ATOM 210 O ILE A 13 -2.796 1.368 3.049 1.00 0.00 O ATOM 211 CB ILE A 13 -5.236 1.655 0.689 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.282 2.822 0.433 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.565 2.161 1.237 1.00 0.00 C ATOM 214 CD1 ILE A 13 -3.357 2.590 -0.738 1.00 0.00 C ATOM 0 H ILE A 13 -6.452 -0.346 1.494 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.762 0.119 1.127 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.433 1.158 -0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.864 3.726 0.254 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.686 2.999 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.987 2.893 0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.256 1.325 1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.404 2.627 2.209 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.707 3.456 -0.865 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.750 1.704 -0.552 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -3.946 2.443 -1.643 1.00 0.00 H new ATOM 226 N GLY A 14 -4.877 1.773 3.762 1.00 0.00 N ATOM 227 CA GLY A 14 -4.411 2.467 4.948 1.00 0.00 C ATOM 228 C GLY A 14 -3.955 1.533 6.053 1.00 0.00 C ATOM 229 O GLY A 14 -4.052 1.875 7.229 1.00 0.00 O ATOM 0 H GLY A 14 -5.891 1.690 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.586 3.124 4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.212 3.102 5.327 1.00 0.00 H new ATOM 233 N ALA A 15 -3.419 0.379 5.686 1.00 0.00 N ATOM 234 CA ALA A 15 -2.969 -0.587 6.681 1.00 0.00 C ATOM 235 C ALA A 15 -1.474 -0.846 6.581 1.00 0.00 C ATOM 236 O ALA A 15 -0.786 -0.281 5.724 1.00 0.00 O ATOM 237 CB ALA A 15 -3.730 -1.894 6.544 1.00 0.00 C ATOM 0 H ALA A 15 -3.285 0.089 4.717 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.172 -0.156 7.661 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.378 -2.600 7.296 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.795 -1.712 6.687 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.564 -2.309 5.550 1.00 0.00 H new ATOM 243 N SER A 16 -0.981 -1.698 7.473 1.00 0.00 N ATOM 244 CA SER A 16 0.423 -2.059 7.500 1.00 0.00 C ATOM 245 C SER A 16 0.697 -3.161 6.481 1.00 0.00 C ATOM 246 O SER A 16 -0.235 -3.790 5.981 1.00 0.00 O ATOM 247 CB SER A 16 0.821 -2.510 8.905 1.00 0.00 C ATOM 248 OG SER A 16 0.358 -1.587 9.880 1.00 0.00 O ATOM 0 H SER A 16 -1.543 -2.153 8.192 1.00 0.00 H new ATOM 0 HA SER A 16 1.022 -1.188 7.236 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.406 -3.498 9.106 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.905 -2.601 8.969 1.00 0.00 H new ATOM 0 HG SER A 16 0.621 -1.894 10.773 1.00 0.00 H new ATOM 254 N CYS A 17 1.964 -3.406 6.187 1.00 0.00 N ATOM 255 CA CYS A 17 2.317 -4.406 5.195 1.00 0.00 C ATOM 256 C CYS A 17 3.579 -5.179 5.564 1.00 0.00 C ATOM 257 O CYS A 17 4.353 -4.776 6.435 1.00 0.00 O ATOM 258 CB CYS A 17 2.520 -3.705 3.855 1.00 0.00 C ATOM 259 SG CYS A 17 3.149 -4.757 2.516 1.00 0.00 S ATOM 0 H CYS A 17 2.758 -2.931 6.617 1.00 0.00 H new ATOM 0 HA CYS A 17 1.505 -5.132 5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.569 -3.275 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.212 -2.876 3.999 1.00 0.00 H new ATOM 264 N ARG A 18 3.743 -6.304 4.887 1.00 0.00 N ATOM 265 CA ARG A 18 4.897 -7.188 5.044 1.00 0.00 C ATOM 266 C ARG A 18 5.429 -7.581 3.661 1.00 0.00 C ATOM 267 O ARG A 18 6.616 -7.849 3.491 1.00 0.00 O ATOM 268 CB ARG A 18 4.516 -8.450 5.826 1.00 0.00 C ATOM 269 CG ARG A 18 4.104 -8.185 7.265 1.00 0.00 C ATOM 270 CD ARG A 18 3.700 -9.469 7.972 1.00 0.00 C ATOM 271 NE ARG A 18 2.526 -10.090 7.358 1.00 0.00 N ATOM 272 CZ ARG A 18 1.676 -10.887 8.001 1.00 0.00 C ATOM 273 NH1 ARG A 18 1.870 -11.177 9.284 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.632 -11.396 7.358 1.00 0.00 N ATOM 0 H ARG A 18 3.068 -6.639 4.199 1.00 0.00 H new ATOM 0 HA ARG A 18 5.669 -6.657 5.602 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.696 -8.951 5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.362 -9.137 5.822 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.930 -7.717 7.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.272 -7.481 7.283 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.533 -10.171 7.951 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.490 -9.255 9.020 1.00 0.00 H new ATOM 0 HE ARG A 18 2.347 -9.899 6.372 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.673 -10.788 9.779 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.216 -11.788 9.773 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.483 -11.176 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.021 -12.007 7.849 1.00 0.00 H new ATOM 288 N ASP A 19 4.521 -7.600 2.686 1.00 0.00 N ATOM 289 CA ASP A 19 4.824 -7.940 1.298 1.00 0.00 C ATOM 290 C ASP A 19 3.778 -7.270 0.418 1.00 0.00 C ATOM 291 O ASP A 19 2.606 -7.213 0.803 1.00 0.00 O ATOM 292 CB ASP A 19 4.787 -9.460 1.088 1.00 0.00 C ATOM 293 CG ASP A 19 5.200 -9.872 -0.316 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.390 -9.703 -1.256 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.326 -10.380 -0.480 1.00 0.00 O ATOM 0 H ASP A 19 3.538 -7.376 2.842 1.00 0.00 H new ATOM 0 HA ASP A 19 5.825 -7.594 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.448 -9.938 1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.779 -9.825 1.287 1.00 0.00 H new ATOM 300 N ASP A 20 4.179 -6.764 -0.745 1.00 0.00 N ATOM 301 CA ASP A 20 3.246 -6.076 -1.642 1.00 0.00 C ATOM 302 C ASP A 20 2.031 -6.944 -1.957 1.00 0.00 C ATOM 303 O ASP A 20 0.909 -6.444 -2.069 1.00 0.00 O ATOM 304 CB ASP A 20 3.908 -5.693 -2.967 1.00 0.00 C ATOM 305 CG ASP A 20 5.237 -4.988 -2.791 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.237 -5.669 -2.495 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.277 -3.748 -2.940 1.00 0.00 O ATOM 0 H ASP A 20 5.138 -6.815 -1.090 1.00 0.00 H new ATOM 0 HA ASP A 20 2.934 -5.174 -1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.058 -6.593 -3.564 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.233 -5.047 -3.529 1.00 0.00 H new ATOM 312 N SER A 21 2.266 -8.245 -2.081 1.00 0.00 N ATOM 313 CA SER A 21 1.216 -9.205 -2.411 1.00 0.00 C ATOM 314 C SER A 21 0.117 -9.245 -1.355 1.00 0.00 C ATOM 315 O SER A 21 -1.030 -9.581 -1.658 1.00 0.00 O ATOM 316 CB SER A 21 1.824 -10.595 -2.588 1.00 0.00 C ATOM 317 OG SER A 21 2.997 -10.530 -3.379 1.00 0.00 O ATOM 0 H SER A 21 3.187 -8.665 -1.956 1.00 0.00 H new ATOM 0 HA SER A 21 0.755 -8.881 -3.344 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.060 -11.021 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.098 -11.258 -3.059 1.00 0.00 H new ATOM 0 HG SER A 21 3.768 -10.336 -2.806 1.00 0.00 H new ATOM 323 N GLU A 22 0.462 -8.895 -0.126 1.00 0.00 N ATOM 324 CA GLU A 22 -0.503 -8.893 0.959 1.00 0.00 C ATOM 325 C GLU A 22 -1.421 -7.685 0.866 1.00 0.00 C ATOM 326 O GLU A 22 -2.524 -7.688 1.413 1.00 0.00 O ATOM 327 CB GLU A 22 0.207 -8.875 2.310 1.00 0.00 C ATOM 328 CG GLU A 22 0.709 -10.231 2.762 1.00 0.00 C ATOM 329 CD GLU A 22 0.767 -10.333 4.268 1.00 0.00 C ATOM 330 OE1 GLU A 22 1.785 -9.930 4.860 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.221 -10.804 4.874 1.00 0.00 O ATOM 0 H GLU A 22 1.403 -8.609 0.144 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.097 -9.803 0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.050 -8.187 2.256 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.477 -8.483 3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.055 -11.010 2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.701 -10.408 2.347 1.00 0.00 H new ATOM 338 N CYS A 23 -0.974 -6.665 0.150 1.00 0.00 N ATOM 339 CA CYS A 23 -1.741 -5.442 0.023 1.00 0.00 C ATOM 340 C CYS A 23 -2.599 -5.437 -1.227 1.00 0.00 C ATOM 341 O CYS A 23 -2.182 -5.894 -2.296 1.00 0.00 O ATOM 342 CB CYS A 23 -0.805 -4.239 0.015 1.00 0.00 C ATOM 343 SG CYS A 23 0.093 -4.010 1.577 1.00 0.00 S ATOM 0 H CYS A 23 -0.085 -6.662 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.409 -5.383 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.085 -4.354 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.383 -3.340 -0.198 1.00 0.00 H new ATOM 348 N ILE A 24 -3.803 -4.903 -1.077 1.00 0.00 N ATOM 349 CA ILE A 24 -4.756 -4.793 -2.170 1.00 0.00 C ATOM 350 C ILE A 24 -4.160 -3.967 -3.308 1.00 0.00 C ATOM 351 O ILE A 24 -4.372 -4.249 -4.485 1.00 0.00 O ATOM 352 CB ILE A 24 -6.067 -4.140 -1.673 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.067 -3.957 -2.815 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.786 -2.805 -0.988 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.369 -3.332 -2.368 1.00 0.00 C ATOM 0 H ILE A 24 -4.146 -4.533 -0.191 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.979 -5.794 -2.540 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.513 -4.815 -0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.617 -3.333 -3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.273 -4.926 -3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.724 -2.366 -0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.129 -2.966 -0.133 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.304 -2.128 -1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.036 -3.229 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.838 -3.967 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.173 -2.349 -1.940 1.00 0.00 H new ATOM 367 N THR A 25 -3.397 -2.955 -2.927 1.00 0.00 N ATOM 368 CA THR A 25 -2.746 -2.063 -3.872 1.00 0.00 C ATOM 369 C THR A 25 -1.498 -2.687 -4.500 1.00 0.00 C ATOM 370 O THR A 25 -0.979 -2.167 -5.486 1.00 0.00 O ATOM 371 CB THR A 25 -2.342 -0.757 -3.169 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.869 -0.750 -1.832 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.852 0.457 -3.931 1.00 0.00 C ATOM 0 H THR A 25 -3.211 -2.729 -1.950 1.00 0.00 H new ATOM 0 HA THR A 25 -3.465 -1.867 -4.667 1.00 0.00 H new ATOM 0 HB THR A 25 -1.254 -0.704 -3.138 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.199 -0.382 -1.218 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.551 1.366 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.431 0.459 -4.937 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.940 0.417 -3.993 1.00 0.00 H new ATOM 381 N ARG A 26 -1.021 -3.801 -3.922 1.00 0.00 N ATOM 382 CA ARG A 26 0.183 -4.482 -4.415 1.00 0.00 C ATOM 383 C ARG A 26 1.378 -3.534 -4.372 1.00 0.00 C ATOM 384 O ARG A 26 2.268 -3.588 -5.217 1.00 0.00 O ATOM 385 CB ARG A 26 -0.047 -5.006 -5.841 1.00 0.00 C ATOM 386 CG ARG A 26 0.888 -6.134 -6.251 1.00 0.00 C ATOM 387 CD ARG A 26 0.779 -7.325 -5.312 1.00 0.00 C ATOM 388 NE ARG A 26 -0.613 -7.653 -4.987 1.00 0.00 N ATOM 389 CZ ARG A 26 -1.109 -8.889 -4.983 1.00 0.00 C ATOM 390 NH1 ARG A 26 -0.329 -9.924 -5.288 1.00 0.00 N ATOM 391 NH2 ARG A 26 -2.382 -9.090 -4.661 1.00 0.00 N ATOM 0 H ARG A 26 -1.452 -4.248 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 26 0.396 -5.334 -3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.076 -5.354 -5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.069 -4.180 -6.542 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.653 -6.450 -7.268 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.915 -5.770 -6.259 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.256 -8.191 -5.771 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.324 -7.111 -4.392 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.241 -6.886 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.651 -9.771 -5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.712 -10.870 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.978 -8.299 -4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.764 -10.036 -4.657 1.00 0.00 H new ATOM 405 N LEU A 27 1.375 -2.664 -3.375 1.00 0.00 N ATOM 406 CA LEU A 27 2.438 -1.696 -3.190 1.00 0.00 C ATOM 407 C LEU A 27 2.776 -1.597 -1.710 1.00 0.00 C ATOM 408 O LEU A 27 2.052 -0.970 -0.937 1.00 0.00 O ATOM 409 CB LEU A 27 2.015 -0.331 -3.741 1.00 0.00 C ATOM 410 CG LEU A 27 3.160 0.571 -4.209 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.686 1.498 -5.316 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.722 1.377 -3.048 1.00 0.00 C ATOM 0 H LEU A 27 0.636 -2.611 -2.674 1.00 0.00 H new ATOM 0 HA LEU A 27 3.324 -2.021 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.335 -0.491 -4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.453 0.195 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 27 3.955 -0.063 -4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.512 2.133 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.333 0.906 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.872 2.121 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.534 2.011 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.935 2.000 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.100 0.698 -2.283 1.00 0.00 H new ATOM 424 N CYS A 28 3.854 -2.246 -1.320 1.00 0.00 N ATOM 425 CA CYS A 28 4.294 -2.249 0.062 1.00 0.00 C ATOM 426 C CYS A 28 5.258 -1.089 0.310 1.00 0.00 C ATOM 427 O CYS A 28 6.475 -1.266 0.389 1.00 0.00 O ATOM 428 CB CYS A 28 4.945 -3.596 0.386 1.00 0.00 C ATOM 429 SG CYS A 28 4.997 -4.000 2.160 1.00 0.00 S ATOM 0 H CYS A 28 4.449 -2.785 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 28 3.437 -2.113 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.402 -4.383 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.963 -3.597 -0.004 1.00 0.00 H new ATOM 434 N ARG A 29 4.700 0.108 0.433 1.00 0.00 N ATOM 435 CA ARG A 29 5.494 1.306 0.647 1.00 0.00 C ATOM 436 C ARG A 29 5.718 1.575 2.130 1.00 0.00 C ATOM 437 O ARG A 29 4.764 1.680 2.895 1.00 0.00 O ATOM 438 CB ARG A 29 4.808 2.512 0.007 1.00 0.00 C ATOM 439 CG ARG A 29 5.777 3.555 -0.519 1.00 0.00 C ATOM 440 CD ARG A 29 6.648 2.993 -1.629 1.00 0.00 C ATOM 441 NE ARG A 29 7.588 3.986 -2.147 1.00 0.00 N ATOM 442 CZ ARG A 29 8.627 3.689 -2.926 1.00 0.00 C ATOM 443 NH1 ARG A 29 8.857 2.428 -3.282 1.00 0.00 N ATOM 444 NH2 ARG A 29 9.433 4.654 -3.355 1.00 0.00 N ATOM 0 H ARG A 29 3.695 0.273 0.388 1.00 0.00 H new ATOM 0 HA ARG A 29 6.466 1.144 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.178 2.168 -0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.150 2.977 0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.221 4.415 -0.891 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.408 3.911 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.201 2.132 -1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.014 2.636 -2.441 1.00 0.00 H new ATOM 0 HE ARG A 29 7.439 4.964 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.237 1.686 -2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.653 2.204 -3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.256 5.622 -3.088 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.229 4.426 -3.951 1.00 0.00 H new ATOM 458 N LYS A 30 6.996 1.665 2.514 1.00 0.00 N ATOM 459 CA LYS A 30 7.426 1.943 3.893 1.00 0.00 C ATOM 460 C LYS A 30 6.705 1.054 4.908 1.00 0.00 C ATOM 461 O LYS A 30 6.283 1.506 5.975 1.00 0.00 O ATOM 462 CB LYS A 30 7.303 3.446 4.241 1.00 0.00 C ATOM 463 CG LYS A 30 5.882 3.981 4.389 1.00 0.00 C ATOM 464 CD LYS A 30 5.842 5.502 4.308 1.00 0.00 C ATOM 465 CE LYS A 30 6.715 6.158 5.370 1.00 0.00 C ATOM 466 NZ LYS A 30 6.764 7.633 5.206 1.00 0.00 N ATOM 0 H LYS A 30 7.775 1.545 1.866 1.00 0.00 H new ATOM 0 HA LYS A 30 8.485 1.691 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.838 3.628 5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.808 4.021 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.251 3.558 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.468 3.656 5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.174 5.820 3.320 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.813 5.843 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.329 5.914 6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.725 5.752 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.691 7.986 5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.619 7.876 4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.016 8.071 5.780 1.00 0.00 H new ATOM 480 N ARG A 31 6.588 -0.223 4.548 1.00 0.00 N ATOM 481 CA ARG A 31 5.952 -1.236 5.396 1.00 0.00 C ATOM 482 C ARG A 31 4.450 -0.980 5.548 1.00 0.00 C ATOM 483 O ARG A 31 3.845 -1.318 6.571 1.00 0.00 O ATOM 484 CB ARG A 31 6.636 -1.292 6.768 1.00 0.00 C ATOM 485 CG ARG A 31 6.458 -2.613 7.499 1.00 0.00 C ATOM 486 CD ARG A 31 7.009 -2.537 8.914 1.00 0.00 C ATOM 487 NE ARG A 31 6.403 -1.446 9.679 1.00 0.00 N ATOM 488 CZ ARG A 31 6.957 -0.893 10.759 1.00 0.00 C ATOM 489 NH1 ARG A 31 8.124 -1.339 11.214 1.00 0.00 N ATOM 490 NH2 ARG A 31 6.340 0.107 11.385 1.00 0.00 N ATOM 0 H ARG A 31 6.931 -0.587 3.659 1.00 0.00 H new ATOM 0 HA ARG A 31 6.071 -2.203 4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.701 -1.102 6.638 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.242 -0.489 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.400 -2.874 7.531 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.966 -3.406 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.828 -3.483 9.425 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.089 -2.397 8.876 1.00 0.00 H new ATOM 0 HE ARG A 31 5.501 -1.086 9.367 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.598 -2.106 10.737 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.545 -0.914 12.040 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.444 0.450 11.039 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.763 0.530 12.211 1.00 0.00 H new ATOM 504 N ARG A 32 3.856 -0.375 4.531 1.00 0.00 N ATOM 505 CA ARG A 32 2.431 -0.090 4.524 1.00 0.00 C ATOM 506 C ARG A 32 1.848 -0.442 3.165 1.00 0.00 C ATOM 507 O ARG A 32 2.585 -0.678 2.212 1.00 0.00 O ATOM 508 CB ARG A 32 2.159 1.379 4.850 1.00 0.00 C ATOM 509 CG ARG A 32 2.267 1.701 6.331 1.00 0.00 C ATOM 510 CD ARG A 32 1.991 3.169 6.611 1.00 0.00 C ATOM 511 NE ARG A 32 0.707 3.614 6.059 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.472 3.451 6.667 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.554 2.776 7.811 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.575 3.953 6.122 1.00 0.00 N ATOM 0 H ARG A 32 4.347 -0.069 3.691 1.00 0.00 H new ATOM 0 HA ARG A 32 1.954 -0.697 5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.863 2.002 4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.160 1.642 4.501 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.561 1.086 6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.265 1.444 6.687 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.998 3.338 7.688 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.794 3.773 6.188 1.00 0.00 H new ATOM 0 HE ARG A 32 0.714 4.079 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.287 2.379 8.230 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.458 2.656 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.522 4.462 5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.475 3.829 6.586 1.00 0.00 H new ATOM 528 N CYS A 33 0.532 -0.470 3.082 1.00 0.00 N ATOM 529 CA CYS A 33 -0.154 -0.818 1.840 1.00 0.00 C ATOM 530 C CYS A 33 -0.407 0.404 0.970 1.00 0.00 C ATOM 531 O CYS A 33 -1.130 0.341 -0.027 1.00 0.00 O ATOM 532 CB CYS A 33 -1.469 -1.490 2.164 1.00 0.00 C ATOM 533 SG CYS A 33 -1.293 -3.183 2.805 1.00 0.00 S ATOM 0 H CYS A 33 -0.091 -0.256 3.861 1.00 0.00 H new ATOM 0 HA CYS A 33 0.490 -1.496 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.002 -0.887 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.085 -1.515 1.265 1.00 0.00 H new ATOM 538 N SER A 34 0.174 1.506 1.378 1.00 0.00 N ATOM 539 CA SER A 34 0.053 2.771 0.669 1.00 0.00 C ATOM 540 C SER A 34 0.638 2.674 -0.734 1.00 0.00 C ATOM 541 O SER A 34 1.667 2.039 -0.936 1.00 0.00 O ATOM 542 CB SER A 34 0.787 3.846 1.457 1.00 0.00 C ATOM 543 OG SER A 34 0.460 3.754 2.839 1.00 0.00 O ATOM 0 H SER A 34 0.751 1.558 2.218 1.00 0.00 H new ATOM 0 HA SER A 34 -1.003 3.023 0.576 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.863 3.735 1.323 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.519 4.832 1.077 1.00 0.00 H new ATOM 0 HG SER A 34 0.355 4.655 3.211 1.00 0.00 H new ATOM 549 N LEU A 35 -0.027 3.308 -1.695 1.00 0.00 N ATOM 550 CA LEU A 35 0.436 3.306 -3.077 1.00 0.00 C ATOM 551 C LEU A 35 1.593 4.288 -3.248 1.00 0.00 C ATOM 552 O LEU A 35 2.291 4.613 -2.285 1.00 0.00 O ATOM 553 CB LEU A 35 -0.711 3.656 -4.036 1.00 0.00 C ATOM 554 CG LEU A 35 -1.256 5.082 -3.930 1.00 0.00 C ATOM 555 CD1 LEU A 35 -1.528 5.648 -5.315 1.00 0.00 C ATOM 556 CD2 LEU A 35 -2.523 5.111 -3.090 1.00 0.00 C ATOM 0 H LEU A 35 -0.889 3.830 -1.541 1.00 0.00 H new ATOM 0 HA LEU A 35 0.789 2.304 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.368 3.493 -5.058 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.531 2.960 -3.861 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.505 5.701 -3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.915 6.663 -5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.602 5.663 -5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.262 5.024 -5.825 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.894 6.134 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.280 4.478 -3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.304 4.742 -2.088 1.00 0.00 H new ATOM 568 N SER A 36 1.790 4.754 -4.469 1.00 0.00 N ATOM 569 CA SER A 36 2.853 5.704 -4.789 1.00 0.00 C ATOM 570 C SER A 36 2.573 7.101 -4.211 1.00 0.00 C ATOM 571 O SER A 36 2.753 8.112 -4.886 1.00 0.00 O ATOM 572 CB SER A 36 3.006 5.782 -6.306 1.00 0.00 C ATOM 573 OG SER A 36 2.182 4.813 -6.942 1.00 0.00 O ATOM 0 H SER A 36 1.219 4.487 -5.271 1.00 0.00 H new ATOM 0 HA SER A 36 3.778 5.350 -4.333 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.738 6.780 -6.653 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.048 5.618 -6.581 1.00 0.00 H new ATOM 0 HG SER A 36 2.291 4.878 -7.914 1.00 0.00 H new ATOM 579 N VAL A 37 2.134 7.142 -2.960 1.00 0.00 N ATOM 580 CA VAL A 37 1.835 8.395 -2.280 1.00 0.00 C ATOM 581 C VAL A 37 2.567 8.446 -0.951 1.00 0.00 C ATOM 582 O VAL A 37 2.289 9.284 -0.097 1.00 0.00 O ATOM 583 CB VAL A 37 0.321 8.572 -2.033 1.00 0.00 C ATOM 584 CG1 VAL A 37 -0.421 8.763 -3.347 1.00 0.00 C ATOM 585 CG2 VAL A 37 -0.244 7.383 -1.262 1.00 0.00 C ATOM 0 H VAL A 37 1.976 6.311 -2.390 1.00 0.00 H new ATOM 0 HA VAL A 37 2.169 9.206 -2.928 1.00 0.00 H new ATOM 0 HB VAL A 37 0.178 9.468 -1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.486 8.886 -3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.041 9.650 -3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.268 7.890 -3.981 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.312 7.529 -1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.086 6.469 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.262 7.300 -0.300 1.00 0.00 H new ATOM 595 N ALA A 38 3.510 7.536 -0.797 1.00 0.00 N ATOM 596 CA ALA A 38 4.294 7.445 0.419 1.00 0.00 C ATOM 597 C ALA A 38 5.782 7.549 0.106 1.00 0.00 C ATOM 598 O ALA A 38 6.373 6.642 -0.489 1.00 0.00 O ATOM 599 CB ALA A 38 3.985 6.149 1.155 1.00 0.00 C ATOM 0 H ALA A 38 3.753 6.844 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 38 4.025 8.279 1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.582 6.096 2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.926 6.121 1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.225 5.301 0.514 1.00 0.00 H new ATOM 605 N GLN A 39 6.369 8.666 0.498 1.00 0.00 N ATOM 606 CA GLN A 39 7.782 8.930 0.280 1.00 0.00 C ATOM 607 C GLN A 39 8.233 10.052 1.213 1.00 0.00 C ATOM 608 O GLN A 39 9.132 10.831 0.896 1.00 0.00 O ATOM 609 CB GLN A 39 8.036 9.297 -1.188 1.00 0.00 C ATOM 610 CG GLN A 39 9.504 9.257 -1.588 1.00 0.00 C ATOM 611 CD GLN A 39 9.777 8.317 -2.748 1.00 0.00 C ATOM 612 OE1 GLN A 39 9.113 7.291 -2.909 1.00 0.00 O ATOM 613 NE2 GLN A 39 10.763 8.657 -3.564 1.00 0.00 N ATOM 0 H GLN A 39 5.877 9.419 0.979 1.00 0.00 H new ATOM 0 HA GLN A 39 8.361 8.033 0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.477 8.612 -1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 39 7.646 10.297 -1.375 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.829 10.262 -1.858 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.101 8.949 -0.729 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.290 9.514 -3.398 1.00 0.00 H new ATOM 0 HE22 GLN A 39 10.996 8.062 -4.359 1.00 0.00 H new ATOM 622 N GLU A 40 7.574 10.132 2.360 1.00 0.00 N ATOM 623 CA GLU A 40 7.880 11.142 3.362 1.00 0.00 C ATOM 624 C GLU A 40 8.814 10.557 4.417 1.00 0.00 C ATOM 625 O GLU A 40 8.618 9.374 4.788 1.00 0.00 O ATOM 626 CB GLU A 40 6.600 11.675 4.036 1.00 0.00 C ATOM 627 CG GLU A 40 5.296 11.071 3.518 1.00 0.00 C ATOM 628 CD GLU A 40 5.105 9.626 3.940 1.00 0.00 C ATOM 629 OE1 GLU A 40 4.689 9.378 5.091 1.00 0.00 O ATOM 630 OE2 GLU A 40 5.403 8.725 3.126 1.00 0.00 O ATOM 631 OXT GLU A 40 9.725 11.273 4.868 1.00 0.00 O ATOM 0 H GLU A 40 6.816 9.502 2.621 1.00 0.00 H new ATOM 0 HA GLU A 40 8.369 11.977 2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.668 11.489 5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.560 12.756 3.902 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.457 11.664 3.882 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.281 11.131 2.430 1.00 0.00 H new TER 638 GLU A 40