USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -128:sc=-0.00104 (180deg=-0.493) USER MOD Single : A 2 GLN : amide:sc= -1.04 X(o=-1,f=-0.81) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.427 USER MOD Single : A 10 SER OG : rot -33:sc= -0.174! USER MOD Single : A 13 SER OG : rot -145:sc= -0.657 USER MOD Single : A 14 SER OG : rot -169:sc= -0.106 USER MOD Single : A 16 SER OG : rot -133:sc= 0.186 USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= -0.054 (180deg=-0.33) USER MOD Single : A 33 HIS : no HE2:sc= 0.106 K(o=0.11,f=-0.53) USER MOD Single : A 34 SER OG : rot -154:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -18.023 -14.459 8.348 1.00 0.00 N ATOM 2 CA GLU A 1 -19.052 -15.261 7.635 1.00 0.00 C ATOM 3 C GLU A 1 -18.438 -16.502 6.995 1.00 0.00 C ATOM 4 O GLU A 1 -17.218 -16.616 6.884 1.00 0.00 O ATOM 5 CB GLU A 1 -19.700 -14.381 6.564 1.00 0.00 C ATOM 6 CG GLU A 1 -20.398 -13.153 7.127 1.00 0.00 C ATOM 7 CD GLU A 1 -19.930 -11.865 6.478 1.00 0.00 C ATOM 8 OE1 GLU A 1 -20.464 -11.512 5.406 1.00 0.00 O ATOM 9 OE2 GLU A 1 -19.028 -11.209 7.041 1.00 0.00 O ATOM 0 H1 GLU A 1 -18.341 -14.272 9.320 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.127 -14.986 8.372 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.880 -13.557 7.851 1.00 0.00 H new ATOM 0 HA GLU A 1 -19.802 -15.597 8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.935 -14.062 5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.423 -14.976 6.005 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.474 -13.256 6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.220 -13.099 8.201 1.00 0.00 H new ATOM 18 N GLN A 2 -19.293 -17.428 6.575 1.00 0.00 N ATOM 19 CA GLN A 2 -18.837 -18.661 5.946 1.00 0.00 C ATOM 20 C GLN A 2 -19.143 -18.656 4.451 1.00 0.00 C ATOM 21 O GLN A 2 -18.424 -19.262 3.657 1.00 0.00 O ATOM 22 CB GLN A 2 -19.496 -19.872 6.609 1.00 0.00 C ATOM 23 CG GLN A 2 -21.015 -19.841 6.557 1.00 0.00 C ATOM 24 CD GLN A 2 -21.622 -19.093 7.726 1.00 0.00 C ATOM 25 OE1 GLN A 2 -21.414 -19.451 8.885 1.00 0.00 O ATOM 26 NE2 GLN A 2 -22.381 -18.043 7.428 1.00 0.00 N ATOM 0 H GLN A 2 -20.306 -17.348 6.659 1.00 0.00 H new ATOM 0 HA GLN A 2 -17.757 -18.727 6.077 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -19.142 -20.780 6.121 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -19.177 -19.924 7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -21.334 -19.373 5.626 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -21.396 -20.862 6.547 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -22.528 -17.780 6.453 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -22.816 -17.500 8.174 1.00 0.00 H new ATOM 35 N ALA A 3 -20.216 -17.968 4.075 1.00 0.00 N ATOM 36 CA ALA A 3 -20.619 -17.881 2.676 1.00 0.00 C ATOM 37 C ALA A 3 -19.503 -17.298 1.811 1.00 0.00 C ATOM 38 O ALA A 3 -19.006 -17.959 0.900 1.00 0.00 O ATOM 39 CB ALA A 3 -21.885 -17.048 2.542 1.00 0.00 C ATOM 0 H ALA A 3 -20.823 -17.462 4.720 1.00 0.00 H new ATOM 0 HA ALA A 3 -20.822 -18.892 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -22.174 -16.992 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -22.688 -17.512 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -21.701 -16.043 2.922 1.00 0.00 H new ATOM 45 N PRO A 4 -19.093 -16.046 2.084 1.00 0.00 N ATOM 46 CA PRO A 4 -18.030 -15.381 1.321 1.00 0.00 C ATOM 47 C PRO A 4 -16.694 -16.109 1.435 1.00 0.00 C ATOM 48 O PRO A 4 -16.580 -17.114 2.137 1.00 0.00 O ATOM 49 CB PRO A 4 -17.939 -13.989 1.955 1.00 0.00 C ATOM 50 CG PRO A 4 -18.564 -14.132 3.299 1.00 0.00 C ATOM 51 CD PRO A 4 -19.627 -15.182 3.151 1.00 0.00 C ATOM 0 HA PRO A 4 -18.253 -15.358 0.254 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -16.903 -13.660 2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -18.464 -13.247 1.353 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -17.825 -14.427 4.044 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -18.993 -13.187 3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -19.781 -15.734 4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -20.588 -14.747 2.875 1.00 0.00 H new ATOM 59 N GLY A 5 -15.686 -15.595 0.737 1.00 0.00 N ATOM 60 CA GLY A 5 -14.372 -16.208 0.771 1.00 0.00 C ATOM 61 C GLY A 5 -13.551 -15.766 1.967 1.00 0.00 C ATOM 62 O GLY A 5 -14.010 -15.843 3.107 1.00 0.00 O ATOM 0 H GLY A 5 -15.756 -14.765 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -14.482 -17.292 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -13.836 -15.959 -0.145 1.00 0.00 H new ATOM 66 N THR A 6 -12.333 -15.305 1.706 1.00 0.00 N ATOM 67 CA THR A 6 -11.442 -14.850 2.767 1.00 0.00 C ATOM 68 C THR A 6 -10.776 -13.528 2.389 1.00 0.00 C ATOM 69 O THR A 6 -11.244 -12.821 1.497 1.00 0.00 O ATOM 70 CB THR A 6 -10.379 -15.915 3.052 1.00 0.00 C ATOM 71 OG1 THR A 6 -9.583 -15.544 4.163 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.450 -16.163 1.884 1.00 0.00 C ATOM 0 H THR A 6 -11.939 -15.236 0.767 1.00 0.00 H new ATOM 0 HA THR A 6 -12.034 -14.688 3.667 1.00 0.00 H new ATOM 0 HB THR A 6 -10.935 -16.831 3.252 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.911 -16.238 4.330 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.722 -16.928 2.154 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.029 -16.500 1.024 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.929 -15.240 1.631 1.00 0.00 H new ATOM 80 N ALA A 7 -9.683 -13.197 3.076 1.00 0.00 N ATOM 81 CA ALA A 7 -8.953 -11.960 2.814 1.00 0.00 C ATOM 82 C ALA A 7 -9.703 -10.750 3.369 1.00 0.00 C ATOM 83 O ALA A 7 -10.845 -10.492 2.987 1.00 0.00 O ATOM 84 CB ALA A 7 -8.705 -11.790 1.320 1.00 0.00 C ATOM 0 H ALA A 7 -9.284 -13.770 3.819 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.991 -12.025 3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.160 -10.863 1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.118 -12.631 0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.659 -11.755 0.794 1.00 0.00 H new ATOM 90 N PRO A 8 -9.074 -9.988 4.285 1.00 0.00 N ATOM 91 CA PRO A 8 -9.693 -8.807 4.886 1.00 0.00 C ATOM 92 C PRO A 8 -9.620 -7.586 3.976 1.00 0.00 C ATOM 93 O PRO A 8 -8.888 -6.634 4.251 1.00 0.00 O ATOM 94 CB PRO A 8 -8.855 -8.590 6.145 1.00 0.00 C ATOM 95 CG PRO A 8 -7.499 -9.086 5.778 1.00 0.00 C ATOM 96 CD PRO A 8 -7.711 -10.218 4.804 1.00 0.00 C ATOM 0 HA PRO A 8 -10.757 -8.948 5.078 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.830 -7.538 6.429 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.263 -9.140 6.993 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.903 -8.292 5.328 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.958 -9.428 6.660 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.971 -10.201 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.628 -11.188 5.294 1.00 0.00 H new ATOM 104 N CYS A 9 -10.384 -7.619 2.890 1.00 0.00 N ATOM 105 CA CYS A 9 -10.409 -6.520 1.941 1.00 0.00 C ATOM 106 C CYS A 9 -11.840 -6.169 1.547 1.00 0.00 C ATOM 107 O CYS A 9 -12.742 -7.002 1.634 1.00 0.00 O ATOM 108 CB CYS A 9 -9.596 -6.873 0.695 1.00 0.00 C ATOM 109 SG CYS A 9 -7.811 -6.544 0.856 1.00 0.00 S ATOM 0 H CYS A 9 -10.995 -8.399 2.647 1.00 0.00 H new ATOM 0 HA CYS A 9 -9.962 -5.650 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -9.741 -7.929 0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -9.984 -6.307 -0.152 1.00 0.00 H new ATOM 114 N SER A 10 -12.038 -4.928 1.113 1.00 0.00 N ATOM 115 CA SER A 10 -13.358 -4.463 0.704 1.00 0.00 C ATOM 116 C SER A 10 -13.252 -3.179 -0.113 1.00 0.00 C ATOM 117 O SER A 10 -13.840 -3.065 -1.188 1.00 0.00 O ATOM 118 CB SER A 10 -14.242 -4.229 1.931 1.00 0.00 C ATOM 119 OG SER A 10 -14.050 -5.246 2.899 1.00 0.00 O ATOM 0 H SER A 10 -11.301 -4.227 1.036 1.00 0.00 H new ATOM 0 HA SER A 10 -13.811 -5.234 0.080 1.00 0.00 H new ATOM 0 HB2 SER A 10 -14.012 -3.258 2.369 1.00 0.00 H new ATOM 0 HB3 SER A 10 -15.289 -4.203 1.629 1.00 0.00 H new ATOM 0 HG SER A 10 -13.859 -6.095 2.448 1.00 0.00 H new ATOM 125 N ARG A 11 -12.496 -2.215 0.404 1.00 0.00 N ATOM 126 CA ARG A 11 -12.312 -0.939 -0.279 1.00 0.00 C ATOM 127 C ARG A 11 -11.352 -0.041 0.497 1.00 0.00 C ATOM 128 O ARG A 11 -11.709 0.519 1.533 1.00 0.00 O ATOM 129 CB ARG A 11 -13.657 -0.234 -0.459 1.00 0.00 C ATOM 130 CG ARG A 11 -13.834 0.395 -1.833 1.00 0.00 C ATOM 131 CD ARG A 11 -14.686 -0.476 -2.743 1.00 0.00 C ATOM 132 NE ARG A 11 -15.911 0.202 -3.159 1.00 0.00 N ATOM 133 CZ ARG A 11 -16.710 -0.240 -4.128 1.00 0.00 C ATOM 134 NH1 ARG A 11 -16.418 -1.358 -4.782 1.00 0.00 N ATOM 135 NH2 ARG A 11 -17.806 0.438 -4.443 1.00 0.00 N ATOM 0 H ARG A 11 -12.001 -2.293 1.293 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.881 -1.139 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -14.460 -0.952 -0.291 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.757 0.540 0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.299 1.375 -1.728 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -12.857 0.553 -2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.108 -0.754 -3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.941 -1.401 -2.225 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.169 1.064 -2.679 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.577 -1.884 -4.543 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.034 -1.691 -5.523 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.036 1.297 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.419 0.100 -5.185 1.00 0.00 H new ATOM 149 N GLY A 12 -10.131 0.093 -0.014 1.00 0.00 N ATOM 150 CA GLY A 12 -9.139 0.924 0.643 1.00 0.00 C ATOM 151 C GLY A 12 -7.910 0.142 1.062 1.00 0.00 C ATOM 152 O GLY A 12 -7.323 0.411 2.110 1.00 0.00 O ATOM 0 H GLY A 12 -9.812 -0.359 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.842 1.729 -0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.585 1.391 1.521 1.00 0.00 H new ATOM 156 N SER A 13 -7.519 -0.828 0.242 1.00 0.00 N ATOM 157 CA SER A 13 -6.351 -1.651 0.534 1.00 0.00 C ATOM 158 C SER A 13 -5.584 -1.977 -0.745 1.00 0.00 C ATOM 159 O SER A 13 -6.171 -2.095 -1.820 1.00 0.00 O ATOM 160 CB SER A 13 -6.774 -2.942 1.239 1.00 0.00 C ATOM 161 OG SER A 13 -5.788 -3.951 1.098 1.00 0.00 O ATOM 0 H SER A 13 -7.994 -1.063 -0.630 1.00 0.00 H new ATOM 0 HA SER A 13 -5.693 -1.087 1.195 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.945 -2.742 2.297 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.719 -3.293 0.824 1.00 0.00 H new ATOM 0 HG SER A 13 -6.223 -4.826 1.027 1.00 0.00 H new ATOM 167 N SER A 14 -4.268 -2.118 -0.620 1.00 0.00 N ATOM 168 CA SER A 14 -3.420 -2.423 -1.760 1.00 0.00 C ATOM 169 C SER A 14 -3.381 -3.924 -2.032 1.00 0.00 C ATOM 170 O SER A 14 -3.724 -4.732 -1.168 1.00 0.00 O ATOM 171 CB SER A 14 -2.002 -1.900 -1.522 1.00 0.00 C ATOM 172 OG SER A 14 -1.562 -2.201 -0.209 1.00 0.00 O ATOM 0 H SER A 14 -3.767 -2.025 0.264 1.00 0.00 H new ATOM 0 HA SER A 14 -3.843 -1.928 -2.634 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.321 -2.344 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.977 -0.822 -1.679 1.00 0.00 H new ATOM 0 HG SER A 14 -0.733 -1.712 -0.022 1.00 0.00 H new ATOM 178 N TRP A 15 -2.959 -4.287 -3.237 1.00 0.00 N ATOM 179 CA TRP A 15 -2.867 -5.689 -3.629 1.00 0.00 C ATOM 180 C TRP A 15 -1.409 -6.145 -3.639 1.00 0.00 C ATOM 181 O TRP A 15 -0.497 -5.324 -3.708 1.00 0.00 O ATOM 182 CB TRP A 15 -3.509 -5.891 -5.009 1.00 0.00 C ATOM 183 CG TRP A 15 -3.058 -7.132 -5.723 1.00 0.00 C ATOM 184 CD1 TRP A 15 -2.212 -7.197 -6.793 1.00 0.00 C ATOM 185 CD2 TRP A 15 -3.430 -8.482 -5.422 1.00 0.00 C ATOM 186 NE1 TRP A 15 -2.035 -8.504 -7.175 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.771 -9.311 -6.349 1.00 0.00 C ATOM 188 CE3 TRP A 15 -4.254 -9.072 -4.459 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.911 -10.696 -6.340 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.392 -10.447 -4.452 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.724 -11.245 -5.387 1.00 0.00 C ATOM 0 H TRP A 15 -2.674 -3.628 -3.962 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.407 -6.295 -2.902 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.592 -5.927 -4.891 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.284 -5.025 -5.632 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.750 -6.345 -7.269 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.451 -8.822 -7.948 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.774 -8.464 -3.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.396 -11.315 -7.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.026 -10.913 -3.712 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.853 -12.317 -5.356 1.00 0.00 H new ATOM 202 N SER A 16 -1.195 -7.455 -3.567 1.00 0.00 N ATOM 203 CA SER A 16 0.148 -8.008 -3.565 1.00 0.00 C ATOM 204 C SER A 16 0.267 -9.161 -4.556 1.00 0.00 C ATOM 205 O SER A 16 -0.669 -9.940 -4.732 1.00 0.00 O ATOM 206 CB SER A 16 0.529 -8.484 -2.163 1.00 0.00 C ATOM 207 OG SER A 16 1.916 -8.316 -1.924 1.00 0.00 O ATOM 0 H SER A 16 -1.938 -8.151 -3.509 1.00 0.00 H new ATOM 0 HA SER A 16 0.835 -7.219 -3.871 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.041 -7.927 -1.420 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.262 -9.534 -2.048 1.00 0.00 H new ATOM 0 HG SER A 16 2.281 -9.135 -1.528 1.00 0.00 H new ATOM 213 N ALA A 17 1.426 -9.265 -5.195 1.00 0.00 N ATOM 214 CA ALA A 17 1.671 -10.324 -6.166 1.00 0.00 C ATOM 215 C ALA A 17 2.649 -11.361 -5.620 1.00 0.00 C ATOM 216 O ALA A 17 2.680 -12.500 -6.084 1.00 0.00 O ATOM 217 CB ALA A 17 2.194 -9.736 -7.468 1.00 0.00 C ATOM 0 H ALA A 17 2.211 -8.629 -5.058 1.00 0.00 H new ATOM 0 HA ALA A 17 0.724 -10.827 -6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.373 -10.538 -8.184 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.458 -9.043 -7.876 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.127 -9.205 -7.279 1.00 0.00 H new ATOM 223 N ASP A 18 3.447 -10.960 -4.633 1.00 0.00 N ATOM 224 CA ASP A 18 4.426 -11.858 -4.027 1.00 0.00 C ATOM 225 C ASP A 18 3.772 -13.165 -3.589 1.00 0.00 C ATOM 226 O ASP A 18 4.381 -14.232 -3.669 1.00 0.00 O ATOM 227 CB ASP A 18 5.092 -11.182 -2.825 1.00 0.00 C ATOM 228 CG ASP A 18 4.090 -10.501 -1.912 1.00 0.00 C ATOM 229 OD1 ASP A 18 2.874 -10.708 -2.104 1.00 0.00 O ATOM 230 OD2 ASP A 18 4.524 -9.760 -1.006 1.00 0.00 O ATOM 0 H ASP A 18 3.435 -10.020 -4.237 1.00 0.00 H new ATOM 0 HA ASP A 18 5.184 -12.086 -4.777 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.649 -11.926 -2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.814 -10.446 -3.180 1.00 0.00 H new ATOM 235 N LEU A 19 2.528 -13.075 -3.132 1.00 0.00 N ATOM 236 CA LEU A 19 1.789 -14.251 -2.685 1.00 0.00 C ATOM 237 C LEU A 19 0.295 -14.093 -2.952 1.00 0.00 C ATOM 238 O LEU A 19 -0.531 -14.735 -2.303 1.00 0.00 O ATOM 239 CB LEU A 19 2.029 -14.501 -1.193 1.00 0.00 C ATOM 240 CG LEU A 19 2.290 -13.249 -0.352 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.994 -12.494 -0.099 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.957 -13.623 0.964 1.00 0.00 C ATOM 0 H LEU A 19 2.009 -12.200 -3.061 1.00 0.00 H new ATOM 0 HA LEU A 19 2.152 -15.109 -3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.161 -15.018 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.880 -15.174 -1.087 1.00 0.00 H new ATOM 0 HG LEU A 19 2.963 -12.595 -0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.201 -11.607 0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.556 -12.194 -1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.296 -13.138 0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.136 -12.722 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.307 -14.296 1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.906 -14.119 0.763 1.00 0.00 H new ATOM 254 N ASP A 20 -0.046 -13.238 -3.914 1.00 0.00 N ATOM 255 CA ASP A 20 -1.442 -12.995 -4.270 1.00 0.00 C ATOM 256 C ASP A 20 -2.297 -12.767 -3.027 1.00 0.00 C ATOM 257 O ASP A 20 -2.977 -13.677 -2.552 1.00 0.00 O ATOM 258 CB ASP A 20 -1.995 -14.170 -5.078 1.00 0.00 C ATOM 259 CG ASP A 20 -1.988 -13.899 -6.571 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.940 -13.460 -7.089 1.00 0.00 O ATOM 261 OD2 ASP A 20 -3.029 -14.127 -7.220 1.00 0.00 O ATOM 0 H ASP A 20 0.627 -12.701 -4.462 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.481 -12.092 -4.880 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.403 -15.061 -4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.014 -14.382 -4.755 1.00 0.00 H new ATOM 266 N LYS A 21 -2.257 -11.547 -2.507 1.00 0.00 N ATOM 267 CA LYS A 21 -3.026 -11.194 -1.322 1.00 0.00 C ATOM 268 C LYS A 21 -2.949 -9.696 -1.055 1.00 0.00 C ATOM 269 O LYS A 21 -1.862 -9.122 -0.986 1.00 0.00 O ATOM 270 CB LYS A 21 -2.520 -11.973 -0.106 1.00 0.00 C ATOM 271 CG LYS A 21 -3.496 -13.027 0.391 1.00 0.00 C ATOM 272 CD LYS A 21 -4.698 -12.395 1.078 1.00 0.00 C ATOM 273 CE LYS A 21 -4.941 -13.004 2.449 1.00 0.00 C ATOM 274 NZ LYS A 21 -3.797 -12.768 3.373 1.00 0.00 N ATOM 0 H LYS A 21 -1.698 -10.784 -2.889 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.068 -11.460 -1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.576 -12.455 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.312 -11.273 0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.834 -13.636 -0.448 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.988 -13.695 1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.538 -11.322 1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.584 -12.528 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.848 -12.580 2.879 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.109 -14.076 2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.136 -12.783 4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.085 -13.514 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.370 -11.842 3.168 1.00 0.00 H new ATOM 288 N CYS A 22 -4.109 -9.068 -0.906 1.00 0.00 N ATOM 289 CA CYS A 22 -4.172 -7.636 -0.647 1.00 0.00 C ATOM 290 C CYS A 22 -3.923 -7.337 0.825 1.00 0.00 C ATOM 291 O CYS A 22 -3.977 -8.231 1.669 1.00 0.00 O ATOM 292 CB CYS A 22 -5.531 -7.077 -1.072 1.00 0.00 C ATOM 293 SG CYS A 22 -6.953 -7.945 -0.336 1.00 0.00 S ATOM 0 H CYS A 22 -5.018 -9.528 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.390 -7.153 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.580 -6.023 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.610 -7.128 -2.158 1.00 0.00 H new ATOM 298 N MET A 23 -3.648 -6.073 1.127 1.00 0.00 N ATOM 299 CA MET A 23 -3.390 -5.656 2.497 1.00 0.00 C ATOM 300 C MET A 23 -3.536 -4.145 2.647 1.00 0.00 C ATOM 301 O MET A 23 -3.012 -3.377 1.840 1.00 0.00 O ATOM 302 CB MET A 23 -1.990 -6.097 2.933 1.00 0.00 C ATOM 303 CG MET A 23 -1.989 -6.972 4.177 1.00 0.00 C ATOM 304 SD MET A 23 -1.554 -6.058 5.669 1.00 0.00 S ATOM 305 CE MET A 23 -0.491 -7.242 6.493 1.00 0.00 C ATOM 0 H MET A 23 -3.598 -5.320 0.440 1.00 0.00 H new ATOM 0 HA MET A 23 -4.128 -6.135 3.140 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.518 -6.642 2.115 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.381 -5.213 3.120 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.976 -7.418 4.304 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.284 -7.792 4.039 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.140 -6.822 7.435 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.049 -8.157 6.690 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.364 -7.469 5.856 1.00 0.00 H new ATOM 315 N ASP A 24 -4.253 -3.727 3.686 1.00 0.00 N ATOM 316 CA ASP A 24 -4.471 -2.309 3.943 1.00 0.00 C ATOM 317 C ASP A 24 -3.149 -1.588 4.186 1.00 0.00 C ATOM 318 O ASP A 24 -2.174 -2.192 4.636 1.00 0.00 O ATOM 319 CB ASP A 24 -5.395 -2.123 5.148 1.00 0.00 C ATOM 320 CG ASP A 24 -5.772 -0.672 5.369 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.128 0.005 4.383 1.00 0.00 O ATOM 322 OD2 ASP A 24 -5.711 -0.212 6.529 1.00 0.00 O ATOM 0 H ASP A 24 -4.692 -4.351 4.363 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.943 -1.876 3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.300 -2.713 5.003 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.904 -2.508 6.042 1.00 0.00 H new ATOM 327 N CYS A 25 -3.126 -0.294 3.887 1.00 0.00 N ATOM 328 CA CYS A 25 -1.924 0.514 4.073 1.00 0.00 C ATOM 329 C CYS A 25 -1.585 0.666 5.555 1.00 0.00 C ATOM 330 O CYS A 25 -0.451 0.983 5.911 1.00 0.00 O ATOM 331 CB CYS A 25 -2.111 1.892 3.435 1.00 0.00 C ATOM 332 SG CYS A 25 -0.714 2.423 2.391 1.00 0.00 S ATOM 0 H CYS A 25 -3.925 0.219 3.515 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.095 0.002 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.018 1.881 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.262 2.629 4.224 1.00 0.00 H new ATOM 337 N ALA A 26 -2.576 0.443 6.415 1.00 0.00 N ATOM 338 CA ALA A 26 -2.381 0.558 7.857 1.00 0.00 C ATOM 339 C ALA A 26 -1.200 -0.286 8.333 1.00 0.00 C ATOM 340 O ALA A 26 -0.598 0.003 9.366 1.00 0.00 O ATOM 341 CB ALA A 26 -3.649 0.153 8.593 1.00 0.00 C ATOM 0 H ALA A 26 -3.522 0.182 6.138 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.155 1.601 8.081 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.490 0.243 9.668 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.469 0.805 8.291 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.898 -0.880 8.348 1.00 0.00 H new ATOM 347 N SER A 27 -0.874 -1.327 7.573 1.00 0.00 N ATOM 348 CA SER A 27 0.235 -2.209 7.922 1.00 0.00 C ATOM 349 C SER A 27 1.541 -1.427 8.033 1.00 0.00 C ATOM 350 O SER A 27 2.289 -1.583 8.998 1.00 0.00 O ATOM 351 CB SER A 27 0.378 -3.319 6.880 1.00 0.00 C ATOM 352 OG SER A 27 1.634 -3.966 6.992 1.00 0.00 O ATOM 0 H SER A 27 -1.361 -1.580 6.713 1.00 0.00 H new ATOM 0 HA SER A 27 0.018 -2.656 8.892 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.422 -4.048 7.008 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.270 -2.899 5.880 1.00 0.00 H new ATOM 0 HG SER A 27 1.700 -4.672 6.316 1.00 0.00 H new ATOM 358 N CYS A 28 1.807 -0.584 7.039 1.00 0.00 N ATOM 359 CA CYS A 28 3.017 0.222 7.022 1.00 0.00 C ATOM 360 C CYS A 28 2.814 1.531 7.780 1.00 0.00 C ATOM 361 O CYS A 28 3.073 2.614 7.253 1.00 0.00 O ATOM 362 CB CYS A 28 3.442 0.512 5.581 1.00 0.00 C ATOM 363 SG CYS A 28 3.363 -0.935 4.475 1.00 0.00 S ATOM 0 H CYS A 28 1.197 -0.443 6.234 1.00 0.00 H new ATOM 0 HA CYS A 28 3.805 -0.343 7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.805 1.299 5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.462 0.897 5.585 1.00 0.00 H new ATOM 368 N ARG A 29 2.346 1.426 9.020 1.00 0.00 N ATOM 369 CA ARG A 29 2.107 2.602 9.848 1.00 0.00 C ATOM 370 C ARG A 29 3.402 3.372 10.088 1.00 0.00 C ATOM 371 O ARG A 29 3.385 4.586 10.291 1.00 0.00 O ATOM 372 CB ARG A 29 1.489 2.193 11.187 1.00 0.00 C ATOM 373 CG ARG A 29 2.316 1.173 11.952 1.00 0.00 C ATOM 374 CD ARG A 29 3.220 1.843 12.974 1.00 0.00 C ATOM 375 NE ARG A 29 3.981 0.869 13.753 1.00 0.00 N ATOM 376 CZ ARG A 29 5.075 1.169 14.450 1.00 0.00 C ATOM 377 NH1 ARG A 29 5.540 2.412 14.466 1.00 0.00 N ATOM 378 NH2 ARG A 29 5.706 0.223 15.131 1.00 0.00 N ATOM 0 H ARG A 29 2.125 0.539 9.473 1.00 0.00 H new ATOM 0 HA ARG A 29 1.411 3.252 9.318 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.361 3.082 11.805 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.495 1.783 11.009 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.653 0.470 12.456 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.921 0.595 11.253 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.908 2.516 12.463 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.617 2.454 13.646 1.00 0.00 H new ATOM 0 HE ARG A 29 3.655 -0.097 13.763 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.059 3.143 13.943 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.379 2.636 15.002 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.353 -0.734 15.121 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.544 0.452 15.665 1.00 0.00 H new ATOM 392 N ALA A 30 4.524 2.659 10.065 1.00 0.00 N ATOM 393 CA ALA A 30 5.825 3.279 10.282 1.00 0.00 C ATOM 394 C ALA A 30 6.674 3.235 9.016 1.00 0.00 C ATOM 395 O ALA A 30 7.144 4.267 8.537 1.00 0.00 O ATOM 396 CB ALA A 30 6.551 2.593 11.430 1.00 0.00 C ATOM 0 H ALA A 30 4.558 1.653 9.899 1.00 0.00 H new ATOM 0 HA ALA A 30 5.662 4.325 10.542 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.521 3.066 11.581 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.958 2.682 12.340 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.694 1.539 11.192 1.00 0.00 H new ATOM 402 N ARG A 31 6.869 2.035 8.478 1.00 0.00 N ATOM 403 CA ARG A 31 7.664 1.862 7.268 1.00 0.00 C ATOM 404 C ARG A 31 7.133 0.709 6.422 1.00 0.00 C ATOM 405 O ARG A 31 6.398 -0.148 6.915 1.00 0.00 O ATOM 406 CB ARG A 31 9.130 1.611 7.629 1.00 0.00 C ATOM 407 CG ARG A 31 9.929 2.885 7.848 1.00 0.00 C ATOM 408 CD ARG A 31 10.198 3.128 9.324 1.00 0.00 C ATOM 409 NE ARG A 31 10.953 4.360 9.547 1.00 0.00 N ATOM 410 CZ ARG A 31 10.404 5.572 9.582 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.097 5.722 9.407 1.00 0.00 N ATOM 412 NH2 ARG A 31 11.164 6.638 9.791 1.00 0.00 N ATOM 0 H ARG A 31 6.488 1.170 8.860 1.00 0.00 H new ATOM 0 HA ARG A 31 7.590 2.779 6.683 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.174 1.004 8.534 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.597 1.031 6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.875 2.819 7.311 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.385 3.733 7.432 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.251 3.181 9.861 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.751 2.284 9.736 1.00 0.00 H new ATOM 0 HE ARG A 31 11.961 4.286 9.684 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.507 4.906 9.245 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.682 6.653 9.435 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.169 6.529 9.925 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.743 7.567 9.818 1.00 0.00 H new ATOM 426 N PRO A 32 7.499 0.672 5.129 1.00 0.00 N ATOM 427 CA PRO A 32 7.055 -0.384 4.213 1.00 0.00 C ATOM 428 C PRO A 32 7.639 -1.746 4.570 1.00 0.00 C ATOM 429 O PRO A 32 8.635 -1.838 5.286 1.00 0.00 O ATOM 430 CB PRO A 32 7.578 0.080 2.849 1.00 0.00 C ATOM 431 CG PRO A 32 8.722 0.979 3.165 1.00 0.00 C ATOM 432 CD PRO A 32 8.371 1.654 4.461 1.00 0.00 C ATOM 0 HA PRO A 32 5.974 -0.520 4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.896 -0.765 2.239 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.806 0.605 2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.649 0.413 3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 32 8.874 1.711 2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.259 1.873 5.054 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.857 2.601 4.295 1.00 0.00 H new ATOM 440 N HIS A 33 7.008 -2.802 4.065 1.00 0.00 N ATOM 441 CA HIS A 33 7.461 -4.162 4.329 1.00 0.00 C ATOM 442 C HIS A 33 6.605 -5.173 3.571 1.00 0.00 C ATOM 443 O HIS A 33 6.266 -6.233 4.096 1.00 0.00 O ATOM 444 CB HIS A 33 7.414 -4.458 5.829 1.00 0.00 C ATOM 445 CG HIS A 33 8.483 -5.401 6.287 1.00 0.00 C ATOM 446 ND1 HIS A 33 8.509 -6.736 5.941 1.00 0.00 N ATOM 447 CD2 HIS A 33 9.572 -5.196 7.067 1.00 0.00 C ATOM 448 CE1 HIS A 33 9.565 -7.311 6.489 1.00 0.00 C ATOM 449 NE2 HIS A 33 10.226 -6.398 7.177 1.00 0.00 N ATOM 0 H HIS A 33 6.181 -2.741 3.471 1.00 0.00 H new ATOM 0 HA HIS A 33 8.491 -4.250 3.983 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.507 -3.521 6.379 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.439 -4.878 6.078 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.820 -7.206 5.354 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.870 -4.261 7.518 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.841 -8.351 6.391 1.00 0.00 H new ATOM 458 N SER A 34 6.260 -4.835 2.332 1.00 0.00 N ATOM 459 CA SER A 34 5.444 -5.708 1.500 1.00 0.00 C ATOM 460 C SER A 34 5.253 -5.108 0.111 1.00 0.00 C ATOM 461 O SER A 34 5.244 -3.887 -0.055 1.00 0.00 O ATOM 462 CB SER A 34 4.084 -5.952 2.156 1.00 0.00 C ATOM 463 OG SER A 34 3.947 -7.304 2.560 1.00 0.00 O ATOM 0 H SER A 34 6.534 -3.961 1.883 1.00 0.00 H new ATOM 0 HA SER A 34 5.963 -6.661 1.398 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.971 -5.298 3.021 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.288 -5.696 1.457 1.00 0.00 H new ATOM 0 HG SER A 34 2.997 -7.542 2.589 1.00 0.00 H new ATOM 469 N ASP A 35 5.101 -5.974 -0.883 1.00 0.00 N ATOM 470 CA ASP A 35 4.909 -5.535 -2.262 1.00 0.00 C ATOM 471 C ASP A 35 3.708 -4.600 -2.379 1.00 0.00 C ATOM 472 O ASP A 35 3.790 -3.545 -3.008 1.00 0.00 O ATOM 473 CB ASP A 35 4.720 -6.743 -3.181 1.00 0.00 C ATOM 474 CG ASP A 35 6.013 -7.170 -3.848 1.00 0.00 C ATOM 475 OD1 ASP A 35 7.092 -6.867 -3.298 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.946 -7.808 -4.920 1.00 0.00 O ATOM 0 H ASP A 35 5.107 -6.987 -0.761 1.00 0.00 H new ATOM 0 HA ASP A 35 5.801 -4.988 -2.568 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.320 -7.576 -2.603 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.982 -6.502 -3.946 1.00 0.00 H new ATOM 481 N PHE A 36 2.594 -4.993 -1.769 1.00 0.00 N ATOM 482 CA PHE A 36 1.378 -4.189 -1.808 1.00 0.00 C ATOM 483 C PHE A 36 1.622 -2.794 -1.242 1.00 0.00 C ATOM 484 O PHE A 36 0.965 -1.830 -1.635 1.00 0.00 O ATOM 485 CB PHE A 36 0.256 -4.880 -1.030 1.00 0.00 C ATOM 486 CG PHE A 36 0.570 -5.090 0.425 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.619 -4.017 1.300 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.816 -6.363 0.917 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.906 -4.208 2.638 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.105 -6.560 2.255 1.00 0.00 C ATOM 491 CZ PHE A 36 1.150 -5.481 3.116 1.00 0.00 C ATOM 0 H PHE A 36 2.509 -5.862 -1.242 1.00 0.00 H new ATOM 0 HA PHE A 36 1.078 -4.087 -2.851 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.653 -4.284 -1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.048 -5.846 -1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.431 -3.019 0.932 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.782 -7.210 0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.940 -3.363 3.310 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.295 -7.556 2.626 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.376 -5.632 4.161 1.00 0.00 H new ATOM 501 N CYS A 37 2.571 -2.690 -0.317 1.00 0.00 N ATOM 502 CA CYS A 37 2.899 -1.410 0.298 1.00 0.00 C ATOM 503 C CYS A 37 3.630 -0.504 -0.687 1.00 0.00 C ATOM 504 O CYS A 37 3.470 0.715 -0.662 1.00 0.00 O ATOM 505 CB CYS A 37 3.756 -1.622 1.547 1.00 0.00 C ATOM 506 SG CYS A 37 3.826 -0.175 2.651 1.00 0.00 S ATOM 0 H CYS A 37 3.125 -3.476 0.022 1.00 0.00 H new ATOM 0 HA CYS A 37 1.966 -0.926 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.364 -2.473 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.769 -1.882 1.240 1.00 0.00 H new ATOM 511 N LEU A 38 4.433 -1.110 -1.557 1.00 0.00 N ATOM 512 CA LEU A 38 5.189 -0.358 -2.552 1.00 0.00 C ATOM 513 C LEU A 38 4.251 0.428 -3.466 1.00 0.00 C ATOM 514 O LEU A 38 4.609 1.491 -3.971 1.00 0.00 O ATOM 515 CB LEU A 38 6.060 -1.302 -3.385 1.00 0.00 C ATOM 516 CG LEU A 38 7.479 -1.511 -2.855 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.190 -0.176 -2.692 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.448 -2.267 -1.535 1.00 0.00 C ATOM 0 H LEU A 38 4.576 -2.119 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 38 5.833 0.347 -2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.564 -2.271 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.122 -0.913 -4.401 1.00 0.00 H new ATOM 0 HG LEU A 38 8.034 -2.108 -3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.198 -0.345 -2.314 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.244 0.328 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.638 0.447 -1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.466 -2.407 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.877 -1.697 -0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.979 -3.240 -1.684 1.00 0.00 H new ATOM 530 N GLY A 39 3.050 -0.104 -3.672 1.00 0.00 N ATOM 531 CA GLY A 39 2.082 0.561 -4.524 1.00 0.00 C ATOM 532 C GLY A 39 1.258 1.588 -3.771 1.00 0.00 C ATOM 533 O GLY A 39 0.824 2.586 -4.345 1.00 0.00 O ATOM 0 H GLY A 39 2.731 -0.983 -3.264 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.602 1.050 -5.348 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.417 -0.183 -4.963 1.00 0.00 H new ATOM 537 N CYS A 40 1.043 1.341 -2.483 1.00 0.00 N ATOM 538 CA CYS A 40 0.266 2.251 -1.651 1.00 0.00 C ATOM 539 C CYS A 40 1.137 3.391 -1.133 1.00 0.00 C ATOM 540 O CYS A 40 0.792 4.564 -1.275 1.00 0.00 O ATOM 541 CB CYS A 40 -0.356 1.495 -0.476 1.00 0.00 C ATOM 542 SG CYS A 40 -1.507 2.493 0.524 1.00 0.00 S ATOM 0 H CYS A 40 1.396 0.519 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.530 2.675 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.886 0.623 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.442 1.126 0.168 1.00 0.00 H new ATOM 547 N ALA A 41 2.268 3.038 -0.530 1.00 0.00 N ATOM 548 CA ALA A 41 3.189 4.031 0.008 1.00 0.00 C ATOM 549 C ALA A 41 3.689 4.968 -1.087 1.00 0.00 C ATOM 550 O ALA A 41 4.486 4.573 -1.938 1.00 0.00 O ATOM 551 CB ALA A 41 4.361 3.346 0.694 1.00 0.00 C ATOM 0 H ALA A 41 2.568 2.072 -0.402 1.00 0.00 H new ATOM 0 HA ALA A 41 2.650 4.629 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.041 4.100 1.091 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.992 2.724 1.510 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.891 2.723 -0.027 1.00 0.00 H new ATOM 557 N ALA A 42 3.215 6.209 -1.060 1.00 0.00 N ATOM 558 CA ALA A 42 3.613 7.200 -2.051 1.00 0.00 C ATOM 559 C ALA A 42 4.796 8.027 -1.555 1.00 0.00 C ATOM 560 O ALA A 42 4.621 9.132 -1.041 1.00 0.00 O ATOM 561 CB ALA A 42 2.440 8.106 -2.391 1.00 0.00 C ATOM 0 H ALA A 42 2.555 6.552 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 42 3.924 6.672 -2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.751 8.842 -3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.623 7.508 -2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.103 8.619 -1.490 1.00 0.00 H new ATOM 567 N ALA A 43 5.999 7.486 -1.716 1.00 0.00 N ATOM 568 CA ALA A 43 7.210 8.174 -1.286 1.00 0.00 C ATOM 569 C ALA A 43 7.178 8.459 0.213 1.00 0.00 C ATOM 570 O ALA A 43 6.664 9.489 0.646 1.00 0.00 O ATOM 571 CB ALA A 43 7.384 9.468 -2.066 1.00 0.00 C ATOM 0 H ALA A 43 6.161 6.573 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 43 8.060 7.522 -1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.292 9.973 -1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.460 9.244 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.525 10.116 -1.892 1.00 0.00 H new ATOM 577 N PRO A 44 7.732 7.545 1.031 1.00 0.00 N ATOM 578 CA PRO A 44 7.764 7.708 2.487 1.00 0.00 C ATOM 579 C PRO A 44 8.454 9.003 2.917 1.00 0.00 C ATOM 580 O PRO A 44 7.935 9.739 3.755 1.00 0.00 O ATOM 581 CB PRO A 44 8.555 6.490 2.978 1.00 0.00 C ATOM 582 CG PRO A 44 8.452 5.493 1.875 1.00 0.00 C ATOM 583 CD PRO A 44 8.371 6.289 0.603 1.00 0.00 C ATOM 0 HA PRO A 44 6.759 7.771 2.904 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.594 6.749 3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.139 6.097 3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.317 4.830 1.866 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.570 4.864 1.999 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.358 6.465 0.175 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.781 5.776 -0.156 1.00 0.00 H new ATOM 591 N PRO A 45 9.639 9.304 2.349 1.00 0.00 N ATOM 592 CA PRO A 45 10.384 10.517 2.686 1.00 0.00 C ATOM 593 C PRO A 45 9.860 11.742 1.946 1.00 0.00 C ATOM 594 O PRO A 45 8.809 11.691 1.309 1.00 0.00 O ATOM 595 CB PRO A 45 11.802 10.181 2.231 1.00 0.00 C ATOM 596 CG PRO A 45 11.615 9.265 1.071 1.00 0.00 C ATOM 597 CD PRO A 45 10.346 8.491 1.336 1.00 0.00 C ATOM 0 HA PRO A 45 10.305 10.773 3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 45 12.350 11.079 1.944 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.371 9.702 3.027 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.539 9.828 0.141 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.466 8.591 0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 45 9.751 8.376 0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 45 10.559 7.488 1.706 1.00 0.00 H new ATOM 605 N ALA A 46 10.601 12.842 2.033 1.00 0.00 N ATOM 606 CA ALA A 46 10.211 14.082 1.370 1.00 0.00 C ATOM 607 C ALA A 46 10.190 13.908 -0.147 1.00 0.00 C ATOM 608 O ALA A 46 11.238 13.754 -0.775 1.00 0.00 O ATOM 609 CB ALA A 46 11.159 15.207 1.760 1.00 0.00 C ATOM 0 H ALA A 46 11.475 12.900 2.556 1.00 0.00 H new ATOM 0 HA ALA A 46 9.203 14.340 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 46 10.858 16.127 1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 46 11.125 15.354 2.840 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.175 14.947 1.461 1.00 0.00 H new ATOM 615 N PRO A 47 8.993 13.928 -0.764 1.00 0.00 N ATOM 616 CA PRO A 47 8.853 13.771 -2.215 1.00 0.00 C ATOM 617 C PRO A 47 9.292 15.015 -2.978 1.00 0.00 C ATOM 618 O PRO A 47 9.391 16.102 -2.409 1.00 0.00 O ATOM 619 CB PRO A 47 7.355 13.532 -2.399 1.00 0.00 C ATOM 620 CG PRO A 47 6.720 14.231 -1.248 1.00 0.00 C ATOM 621 CD PRO A 47 7.685 14.105 -0.100 1.00 0.00 C ATOM 0 HA PRO A 47 9.479 12.967 -2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.003 13.933 -3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.120 12.468 -2.395 1.00 0.00 H new ATOM 0 HG2 PRO A 47 6.530 15.278 -1.484 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.759 13.781 -1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.673 14.992 0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.441 13.255 0.538 1.00 0.00 H new ATOM 629 N PHE A 48 9.553 14.850 -4.271 1.00 0.00 N ATOM 630 CA PHE A 48 9.979 15.961 -5.113 1.00 0.00 C ATOM 631 C PHE A 48 8.814 16.486 -5.948 1.00 0.00 C ATOM 632 O PHE A 48 8.028 15.710 -6.491 1.00 0.00 O ATOM 633 CB PHE A 48 11.127 15.524 -6.027 1.00 0.00 C ATOM 634 CG PHE A 48 12.370 16.353 -5.863 1.00 0.00 C ATOM 635 CD1 PHE A 48 12.333 17.725 -6.055 1.00 0.00 C ATOM 636 CD2 PHE A 48 13.574 15.760 -5.518 1.00 0.00 C ATOM 637 CE1 PHE A 48 13.475 18.490 -5.907 1.00 0.00 C ATOM 638 CE2 PHE A 48 14.718 16.520 -5.367 1.00 0.00 C ATOM 639 CZ PHE A 48 14.669 17.886 -5.562 1.00 0.00 C ATOM 0 H PHE A 48 9.477 13.957 -4.758 1.00 0.00 H new ATOM 0 HA PHE A 48 10.328 16.765 -4.466 1.00 0.00 H new ATOM 0 HB2 PHE A 48 11.366 14.480 -5.824 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.797 15.579 -7.064 1.00 0.00 H new ATOM 0 HD1 PHE A 48 11.402 18.202 -6.323 1.00 0.00 H new ATOM 0 HD2 PHE A 48 13.619 14.692 -5.365 1.00 0.00 H new ATOM 0 HE1 PHE A 48 13.434 19.558 -6.061 1.00 0.00 H new ATOM 0 HE2 PHE A 48 15.650 16.046 -5.097 1.00 0.00 H new ATOM 0 HZ PHE A 48 15.562 18.481 -5.445 1.00 0.00 H new ATOM 649 N ARG A 49 8.710 17.807 -6.045 1.00 0.00 N ATOM 650 CA ARG A 49 7.641 18.435 -6.812 1.00 0.00 C ATOM 651 C ARG A 49 8.163 18.974 -8.140 1.00 0.00 C ATOM 652 O ARG A 49 7.410 19.108 -9.104 1.00 0.00 O ATOM 653 CB ARG A 49 7.003 19.567 -6.003 1.00 0.00 C ATOM 654 CG ARG A 49 5.806 19.124 -5.178 1.00 0.00 C ATOM 655 CD ARG A 49 6.237 18.450 -3.886 1.00 0.00 C ATOM 656 NE ARG A 49 5.344 18.771 -2.775 1.00 0.00 N ATOM 657 CZ ARG A 49 5.655 18.584 -1.495 1.00 0.00 C ATOM 658 NH1 ARG A 49 6.835 18.076 -1.159 1.00 0.00 N ATOM 659 NH2 ARG A 49 4.784 18.904 -0.548 1.00 0.00 N ATOM 0 H ARG A 49 9.353 18.463 -5.602 1.00 0.00 H new ATOM 0 HA ARG A 49 6.887 17.677 -7.023 1.00 0.00 H new ATOM 0 HB2 ARG A 49 7.753 19.995 -5.339 1.00 0.00 H new ATOM 0 HB3 ARG A 49 6.691 20.359 -6.684 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.182 19.988 -4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.195 18.436 -5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.261 17.370 -4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.252 18.760 -3.637 1.00 0.00 H new ATOM 0 HE ARG A 49 4.428 19.162 -2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.508 17.827 -1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.068 17.935 -0.176 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.876 19.293 -0.801 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.022 18.761 0.433 1.00 0.00 H new ATOM 673 N LEU A 50 9.456 19.285 -8.185 1.00 0.00 N ATOM 674 CA LEU A 50 10.073 19.811 -9.397 1.00 0.00 C ATOM 675 C LEU A 50 9.486 21.172 -9.758 1.00 0.00 C ATOM 676 O LEU A 50 9.419 21.540 -10.932 1.00 0.00 O ATOM 677 CB LEU A 50 9.888 18.830 -10.559 1.00 0.00 C ATOM 678 CG LEU A 50 11.173 18.171 -11.062 1.00 0.00 C ATOM 679 CD1 LEU A 50 10.888 16.769 -11.576 1.00 0.00 C ATOM 680 CD2 LEU A 50 11.815 19.020 -12.149 1.00 0.00 C ATOM 0 H LEU A 50 10.095 19.182 -7.397 1.00 0.00 H new ATOM 0 HA LEU A 50 11.139 19.936 -9.209 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.195 18.048 -10.248 1.00 0.00 H new ATOM 0 HB3 LEU A 50 9.420 19.359 -11.389 1.00 0.00 H new ATOM 0 HG LEU A 50 11.871 18.094 -10.228 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.814 16.316 -11.930 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.472 16.164 -10.770 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.173 16.821 -12.397 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.728 18.537 -12.496 1.00 0.00 H new ATOM 0 HD22 LEU A 50 11.122 19.128 -12.983 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.055 20.004 -11.747 1.00 0.00 H new ATOM 692 N LEU A 51 9.061 21.916 -8.741 1.00 0.00 N ATOM 693 CA LEU A 51 8.479 23.237 -8.950 1.00 0.00 C ATOM 694 C LEU A 51 9.410 24.329 -8.425 1.00 0.00 C ATOM 695 O LEU A 51 10.580 24.075 -8.139 1.00 0.00 O ATOM 696 CB LEU A 51 7.116 23.329 -8.260 1.00 0.00 C ATOM 697 CG LEU A 51 5.928 23.541 -9.200 1.00 0.00 C ATOM 698 CD1 LEU A 51 5.790 22.369 -10.159 1.00 0.00 C ATOM 699 CD2 LEU A 51 4.647 23.735 -8.403 1.00 0.00 C ATOM 0 H LEU A 51 9.109 21.626 -7.764 1.00 0.00 H new ATOM 0 HA LEU A 51 8.345 23.387 -10.021 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.951 22.414 -7.691 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.143 24.149 -7.543 1.00 0.00 H new ATOM 0 HG LEU A 51 6.108 24.443 -9.786 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.940 22.538 -10.820 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.699 22.276 -10.754 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.632 21.452 -9.592 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.812 23.885 -9.087 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.462 22.852 -7.792 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.748 24.608 -7.758 1.00 0.00 H new ATOM 711 N TRP A 52 8.881 25.542 -8.300 1.00 0.00 N ATOM 712 CA TRP A 52 9.664 26.672 -7.810 1.00 0.00 C ATOM 713 C TRP A 52 10.807 26.997 -8.767 1.00 0.00 C ATOM 714 O TRP A 52 11.921 26.498 -8.609 1.00 0.00 O ATOM 715 CB TRP A 52 10.220 26.371 -6.416 1.00 0.00 C ATOM 716 CG TRP A 52 9.214 25.753 -5.494 1.00 0.00 C ATOM 717 CD1 TRP A 52 9.378 24.626 -4.742 1.00 0.00 C ATOM 718 CD2 TRP A 52 7.889 26.227 -5.227 1.00 0.00 C ATOM 719 NE1 TRP A 52 8.235 24.369 -4.023 1.00 0.00 N ATOM 720 CE2 TRP A 52 7.307 25.337 -4.303 1.00 0.00 C ATOM 721 CE3 TRP A 52 7.139 27.317 -5.677 1.00 0.00 C ATOM 722 CZ2 TRP A 52 6.011 25.506 -3.823 1.00 0.00 C ATOM 723 CZ3 TRP A 52 5.852 27.482 -5.200 1.00 0.00 C ATOM 724 CH2 TRP A 52 5.300 26.582 -4.281 1.00 0.00 C ATOM 0 H TRP A 52 7.914 25.768 -8.531 1.00 0.00 H new ATOM 0 HA TRP A 52 9.006 27.539 -7.750 1.00 0.00 H new ATOM 0 HB2 TRP A 52 11.074 25.701 -6.511 1.00 0.00 H new ATOM 0 HB3 TRP A 52 10.588 27.296 -5.972 1.00 0.00 H new ATOM 0 HD1 TRP A 52 10.274 24.024 -4.716 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.100 23.585 -3.385 1.00 0.00 H new ATOM 0 HE3 TRP A 52 7.557 28.018 -6.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.582 24.813 -3.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 5.262 28.320 -5.542 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.292 26.740 -3.926 1.00 0.00 H new ATOM 735 N PRO A 53 10.546 27.844 -9.778 1.00 0.00 N ATOM 736 CA PRO A 53 11.559 28.234 -10.763 1.00 0.00 C ATOM 737 C PRO A 53 12.639 29.128 -10.159 1.00 0.00 C ATOM 738 O PRO A 53 12.477 29.544 -8.992 1.00 0.00 O ATOM 739 CB PRO A 53 10.757 29.003 -11.815 1.00 0.00 C ATOM 740 CG PRO A 53 9.568 29.520 -11.083 1.00 0.00 C ATOM 741 CD PRO A 53 9.243 28.485 -10.040 1.00 0.00 C ATOM 742 OXT PRO A 53 13.637 29.402 -10.858 1.00 0.00 O ATOM 0 HA PRO A 53 12.092 27.371 -11.162 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.343 29.817 -12.243 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.463 28.354 -12.640 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.782 30.485 -10.623 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.727 29.669 -11.760 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.830 28.938 -9.139 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.507 27.767 -10.402 1.00 0.00 H new TER 750 PRO A 53