USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=9 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 Single : A 1 GLU N :NH3+ -173:sc= 0 (180deg=-0.0309) USER MOD Single : A 2 GLN : amide:sc= -0.0674 X(o=-0.067,f=-0.12) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 120:sc= 0 USER MOD Single : A 14 SER OG : rot 13:sc= -0.205 USER MOD Single : A 16 SER OG : rot 71:sc= 0.0255 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -164:sc= 0 (180deg=-0.0509) USER MOD Single : A 27 SER OG : rot -45:sc= 0.102 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -4:sc= 0.983 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.555 -14.235 12.360 1.00 0.00 N ATOM 2 CA GLU A 1 -13.471 -15.519 11.616 1.00 0.00 C ATOM 3 C GLU A 1 -14.373 -15.504 10.386 1.00 0.00 C ATOM 4 O GLU A 1 -15.469 -16.063 10.399 1.00 0.00 O ATOM 5 CB GLU A 1 -13.880 -16.654 12.556 1.00 0.00 C ATOM 6 CG GLU A 1 -12.835 -16.975 13.612 1.00 0.00 C ATOM 7 CD GLU A 1 -13.246 -18.126 14.508 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.352 -18.065 15.085 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.461 -19.090 14.634 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.846 -14.228 13.121 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.373 -13.444 11.709 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.505 -14.133 12.771 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.448 -15.666 11.271 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.814 -16.387 13.050 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.076 -17.550 11.967 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.892 -17.219 13.122 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.657 -16.090 14.223 1.00 0.00 H new ATOM 18 N GLN A 2 -13.902 -14.860 9.322 1.00 0.00 N ATOM 19 CA GLN A 2 -14.664 -14.772 8.083 1.00 0.00 C ATOM 20 C GLN A 2 -14.214 -15.838 7.089 1.00 0.00 C ATOM 21 O GLN A 2 -13.103 -16.361 7.185 1.00 0.00 O ATOM 22 CB GLN A 2 -14.506 -13.382 7.461 1.00 0.00 C ATOM 23 CG GLN A 2 -13.058 -12.990 7.212 1.00 0.00 C ATOM 24 CD GLN A 2 -12.657 -11.731 7.958 1.00 0.00 C ATOM 25 OE1 GLN A 2 -12.982 -11.561 9.133 1.00 0.00 O ATOM 26 NE2 GLN A 2 -11.946 -10.841 7.276 1.00 0.00 N ATOM 0 H GLN A 2 -12.996 -14.392 9.294 1.00 0.00 H new ATOM 0 HA GLN A 2 -15.714 -14.942 8.320 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -15.050 -13.351 6.517 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.966 -12.644 8.118 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.407 -13.810 7.514 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.905 -12.839 6.143 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.699 -11.023 6.303 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.647 -9.975 7.725 1.00 0.00 H new ATOM 35 N ALA A 3 -15.083 -16.156 6.135 1.00 0.00 N ATOM 36 CA ALA A 3 -14.773 -17.159 5.124 1.00 0.00 C ATOM 37 C ALA A 3 -14.056 -16.532 3.930 1.00 0.00 C ATOM 38 O ALA A 3 -12.987 -16.991 3.527 1.00 0.00 O ATOM 39 CB ALA A 3 -16.044 -17.864 4.672 1.00 0.00 C ATOM 0 H ALA A 3 -16.007 -15.734 6.041 1.00 0.00 H new ATOM 0 HA ALA A 3 -14.104 -17.895 5.570 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -15.797 -18.610 3.917 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -16.512 -18.353 5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -16.734 -17.134 4.249 1.00 0.00 H new ATOM 45 N PRO A 4 -14.637 -15.469 3.348 1.00 0.00 N ATOM 46 CA PRO A 4 -14.045 -14.780 2.196 1.00 0.00 C ATOM 47 C PRO A 4 -12.596 -14.374 2.446 1.00 0.00 C ATOM 48 O PRO A 4 -12.023 -14.693 3.488 1.00 0.00 O ATOM 49 CB PRO A 4 -14.926 -13.539 2.029 1.00 0.00 C ATOM 50 CG PRO A 4 -16.233 -13.918 2.633 1.00 0.00 C ATOM 51 CD PRO A 4 -15.911 -14.854 3.764 1.00 0.00 C ATOM 0 HA PRO A 4 -14.014 -15.418 1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -14.493 -12.675 2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -15.038 -13.272 0.978 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -16.766 -13.038 2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.877 -14.401 1.898 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -15.810 -14.321 4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -16.692 -15.602 3.901 1.00 0.00 H new ATOM 59 N GLY A 5 -12.010 -13.667 1.485 1.00 0.00 N ATOM 60 CA GLY A 5 -10.634 -13.228 1.620 1.00 0.00 C ATOM 61 C GLY A 5 -10.349 -11.965 0.833 1.00 0.00 C ATOM 62 O GLY A 5 -9.725 -11.034 1.342 1.00 0.00 O ATOM 0 H GLY A 5 -12.464 -13.390 0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.413 -13.054 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.968 -14.022 1.281 1.00 0.00 H new ATOM 66 N THR A 6 -10.811 -11.931 -0.414 1.00 0.00 N ATOM 67 CA THR A 6 -10.603 -10.773 -1.276 1.00 0.00 C ATOM 68 C THR A 6 -11.739 -9.761 -1.127 1.00 0.00 C ATOM 69 O THR A 6 -11.667 -8.654 -1.662 1.00 0.00 O ATOM 70 CB THR A 6 -10.488 -11.214 -2.736 1.00 0.00 C ATOM 71 OG1 THR A 6 -9.694 -12.382 -2.845 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.878 -10.158 -3.633 1.00 0.00 C ATOM 0 H THR A 6 -11.332 -12.692 -0.849 1.00 0.00 H new ATOM 0 HA THR A 6 -9.674 -10.291 -0.971 1.00 0.00 H new ATOM 0 HB THR A 6 -11.511 -11.400 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.633 -12.650 -3.786 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.825 -10.535 -4.655 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.495 -9.260 -3.609 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.874 -9.918 -3.282 1.00 0.00 H new ATOM 80 N ALA A 7 -12.788 -10.142 -0.402 1.00 0.00 N ATOM 81 CA ALA A 7 -13.932 -9.263 -0.192 1.00 0.00 C ATOM 82 C ALA A 7 -13.568 -8.081 0.700 1.00 0.00 C ATOM 83 O ALA A 7 -13.677 -6.926 0.287 1.00 0.00 O ATOM 84 CB ALA A 7 -15.089 -10.035 0.416 1.00 0.00 C ATOM 0 H ALA A 7 -12.868 -11.053 0.049 1.00 0.00 H new ATOM 0 HA ALA A 7 -14.234 -8.874 -1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.935 -9.364 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -15.381 -10.842 -0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -14.783 -10.454 1.375 1.00 0.00 H new ATOM 90 N PRO A 8 -13.135 -8.352 1.944 1.00 0.00 N ATOM 91 CA PRO A 8 -12.760 -7.300 2.896 1.00 0.00 C ATOM 92 C PRO A 8 -11.483 -6.574 2.488 1.00 0.00 C ATOM 93 O PRO A 8 -10.520 -6.512 3.253 1.00 0.00 O ATOM 94 CB PRO A 8 -12.551 -8.062 4.207 1.00 0.00 C ATOM 95 CG PRO A 8 -12.211 -9.450 3.790 1.00 0.00 C ATOM 96 CD PRO A 8 -12.980 -9.701 2.523 1.00 0.00 C ATOM 0 HA PRO A 8 -13.519 -6.520 2.959 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.750 -7.619 4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.450 -8.043 4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.139 -9.556 3.623 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.486 -10.168 4.562 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.440 -10.367 1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.945 -10.165 2.724 1.00 0.00 H new ATOM 104 N CYS A 9 -11.484 -6.022 1.279 1.00 0.00 N ATOM 105 CA CYS A 9 -10.326 -5.295 0.767 1.00 0.00 C ATOM 106 C CYS A 9 -10.598 -4.758 -0.635 1.00 0.00 C ATOM 107 O CYS A 9 -10.027 -5.232 -1.616 1.00 0.00 O ATOM 108 CB CYS A 9 -9.092 -6.201 0.749 1.00 0.00 C ATOM 109 SG CYS A 9 -9.294 -7.716 -0.242 1.00 0.00 S ATOM 0 H CYS A 9 -12.274 -6.064 0.635 1.00 0.00 H new ATOM 0 HA CYS A 9 -10.137 -4.451 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -8.245 -5.636 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -8.845 -6.480 1.773 1.00 0.00 H new ATOM 114 N SER A 10 -11.477 -3.764 -0.720 1.00 0.00 N ATOM 115 CA SER A 10 -11.827 -3.160 -2.001 1.00 0.00 C ATOM 116 C SER A 10 -12.283 -1.716 -1.815 1.00 0.00 C ATOM 117 O SER A 10 -13.262 -1.280 -2.422 1.00 0.00 O ATOM 118 CB SER A 10 -12.926 -3.973 -2.688 1.00 0.00 C ATOM 119 OG SER A 10 -12.855 -3.838 -4.098 1.00 0.00 O ATOM 0 H SER A 10 -11.960 -3.360 0.083 1.00 0.00 H new ATOM 0 HA SER A 10 -10.938 -3.161 -2.631 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.830 -5.024 -2.415 1.00 0.00 H new ATOM 0 HB3 SER A 10 -13.903 -3.640 -2.336 1.00 0.00 H new ATOM 0 HG SER A 10 -13.567 -4.368 -4.514 1.00 0.00 H new ATOM 125 N ARG A 11 -11.567 -0.979 -0.974 1.00 0.00 N ATOM 126 CA ARG A 11 -11.898 0.417 -0.708 1.00 0.00 C ATOM 127 C ARG A 11 -10.642 1.284 -0.720 1.00 0.00 C ATOM 128 O ARG A 11 -10.552 2.253 -1.474 1.00 0.00 O ATOM 129 CB ARG A 11 -12.611 0.546 0.640 1.00 0.00 C ATOM 130 CG ARG A 11 -14.124 0.630 0.522 1.00 0.00 C ATOM 131 CD ARG A 11 -14.600 2.074 0.468 1.00 0.00 C ATOM 132 NE ARG A 11 -15.586 2.285 -0.590 1.00 0.00 N ATOM 133 CZ ARG A 11 -16.256 3.422 -0.761 1.00 0.00 C ATOM 134 NH1 ARG A 11 -16.051 4.452 0.052 1.00 0.00 N ATOM 135 NH2 ARG A 11 -17.134 3.533 -1.749 1.00 0.00 N ATOM 0 H ARG A 11 -10.754 -1.324 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.565 0.765 -1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.350 -0.310 1.263 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.245 1.436 1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.450 0.105 -0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.585 0.125 1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.035 2.349 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.746 2.732 0.305 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.771 1.516 -1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.377 4.375 0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.568 5.321 -0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.296 2.747 -2.378 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.647 4.405 -1.880 1.00 0.00 H new ATOM 149 N GLY A 12 -9.677 0.928 0.121 1.00 0.00 N ATOM 150 CA GLY A 12 -8.440 1.683 0.192 1.00 0.00 C ATOM 151 C GLY A 12 -7.242 0.804 0.494 1.00 0.00 C ATOM 152 O GLY A 12 -6.267 1.257 1.096 1.00 0.00 O ATOM 0 H GLY A 12 -9.729 0.130 0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.278 2.200 -0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.529 2.449 0.963 1.00 0.00 H new ATOM 156 N SER A 13 -7.313 -0.456 0.076 1.00 0.00 N ATOM 157 CA SER A 13 -6.227 -1.401 0.306 1.00 0.00 C ATOM 158 C SER A 13 -5.286 -1.450 -0.895 1.00 0.00 C ATOM 159 O SER A 13 -5.321 -0.572 -1.758 1.00 0.00 O ATOM 160 CB SER A 13 -6.790 -2.796 0.588 1.00 0.00 C ATOM 161 OG SER A 13 -7.262 -3.406 -0.600 1.00 0.00 O ATOM 0 H SER A 13 -8.112 -0.846 -0.424 1.00 0.00 H new ATOM 0 HA SER A 13 -5.660 -1.064 1.174 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.017 -3.419 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.603 -2.724 1.311 1.00 0.00 H new ATOM 0 HG SER A 13 -6.769 -4.238 -0.759 1.00 0.00 H new ATOM 167 N SER A 14 -4.447 -2.480 -0.945 1.00 0.00 N ATOM 168 CA SER A 14 -3.502 -2.641 -2.038 1.00 0.00 C ATOM 169 C SER A 14 -3.108 -4.105 -2.211 1.00 0.00 C ATOM 170 O SER A 14 -2.675 -4.759 -1.263 1.00 0.00 O ATOM 171 CB SER A 14 -2.255 -1.787 -1.796 1.00 0.00 C ATOM 172 OG SER A 14 -2.523 -0.415 -2.029 1.00 0.00 O ATOM 0 H SER A 14 -4.404 -3.215 -0.239 1.00 0.00 H new ATOM 0 HA SER A 14 -3.988 -2.307 -2.954 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.910 -1.924 -0.771 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.450 -2.120 -2.451 1.00 0.00 H new ATOM 0 HG SER A 14 -3.491 -0.276 -2.088 1.00 0.00 H new ATOM 178 N TRP A 15 -3.265 -4.611 -3.430 1.00 0.00 N ATOM 179 CA TRP A 15 -2.928 -5.998 -3.737 1.00 0.00 C ATOM 180 C TRP A 15 -1.461 -6.282 -3.417 1.00 0.00 C ATOM 181 O TRP A 15 -0.657 -5.361 -3.275 1.00 0.00 O ATOM 182 CB TRP A 15 -3.227 -6.292 -5.214 1.00 0.00 C ATOM 183 CG TRP A 15 -2.508 -7.489 -5.764 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.394 -7.483 -6.554 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.855 -8.866 -5.571 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.027 -8.770 -6.861 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.907 -9.637 -6.270 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.873 -9.523 -4.873 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.949 -11.028 -6.291 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.912 -10.904 -4.895 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.956 -11.643 -5.600 1.00 0.00 C ATOM 0 H TRP A 15 -3.624 -4.080 -4.224 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.539 -6.653 -3.117 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.300 -6.441 -5.332 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.960 -5.418 -5.808 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.877 -6.596 -6.888 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.228 -9.037 -7.436 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.616 -8.961 -4.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.212 -11.601 -6.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.694 -11.422 -4.359 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.015 -12.721 -5.598 1.00 0.00 H new ATOM 202 N SER A 16 -1.121 -7.563 -3.305 1.00 0.00 N ATOM 203 CA SER A 16 0.241 -7.968 -3.006 1.00 0.00 C ATOM 204 C SER A 16 0.614 -9.232 -3.774 1.00 0.00 C ATOM 205 O SER A 16 -0.087 -10.241 -3.708 1.00 0.00 O ATOM 206 CB SER A 16 0.413 -8.197 -1.502 1.00 0.00 C ATOM 207 OG SER A 16 -0.615 -7.554 -0.767 1.00 0.00 O ATOM 0 H SER A 16 -1.775 -8.337 -3.418 1.00 0.00 H new ATOM 0 HA SER A 16 0.908 -7.165 -3.319 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.402 -9.266 -1.290 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.384 -7.819 -1.182 1.00 0.00 H new ATOM 0 HG SER A 16 -1.461 -8.030 -0.903 1.00 0.00 H new ATOM 213 N ALA A 17 1.724 -9.167 -4.502 1.00 0.00 N ATOM 214 CA ALA A 17 2.194 -10.304 -5.283 1.00 0.00 C ATOM 215 C ALA A 17 3.152 -11.173 -4.475 1.00 0.00 C ATOM 216 O ALA A 17 3.342 -12.351 -4.780 1.00 0.00 O ATOM 217 CB ALA A 17 2.867 -9.822 -6.560 1.00 0.00 C ATOM 0 H ALA A 17 2.315 -8.338 -4.567 1.00 0.00 H new ATOM 0 HA ALA A 17 1.329 -10.914 -5.545 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.214 -10.681 -7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.153 -9.252 -7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.717 -9.188 -6.307 1.00 0.00 H new ATOM 223 N ASP A 18 3.754 -10.588 -3.442 1.00 0.00 N ATOM 224 CA ASP A 18 4.692 -11.312 -2.592 1.00 0.00 C ATOM 225 C ASP A 18 4.069 -12.602 -2.063 1.00 0.00 C ATOM 226 O ASP A 18 4.768 -13.587 -1.826 1.00 0.00 O ATOM 227 CB ASP A 18 5.139 -10.430 -1.424 1.00 0.00 C ATOM 228 CG ASP A 18 6.642 -10.452 -1.225 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.360 -9.865 -2.061 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.101 -11.056 -0.233 1.00 0.00 O ATOM 0 H ASP A 18 3.608 -9.615 -3.175 1.00 0.00 H new ATOM 0 HA ASP A 18 5.561 -11.573 -3.195 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.814 -9.405 -1.601 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.649 -10.766 -0.510 1.00 0.00 H new ATOM 235 N LEU A 19 2.752 -12.588 -1.882 1.00 0.00 N ATOM 236 CA LEU A 19 2.039 -13.760 -1.383 1.00 0.00 C ATOM 237 C LEU A 19 0.636 -13.850 -1.981 1.00 0.00 C ATOM 238 O LEU A 19 -0.238 -14.522 -1.435 1.00 0.00 O ATOM 239 CB LEU A 19 1.957 -13.735 0.150 1.00 0.00 C ATOM 240 CG LEU A 19 2.412 -12.431 0.813 1.00 0.00 C ATOM 241 CD1 LEU A 19 1.504 -11.280 0.406 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.438 -12.584 2.326 1.00 0.00 C ATOM 0 H LEU A 19 2.158 -11.781 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 19 2.600 -14.642 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.926 -13.932 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.562 -14.552 0.542 1.00 0.00 H new ATOM 0 HG LEU A 19 3.423 -12.206 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.843 -10.362 0.887 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.536 -11.156 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.482 -11.496 0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.763 -11.648 2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.439 -12.833 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.130 -13.380 2.599 1.00 0.00 H new ATOM 254 N ASP A 20 0.433 -13.173 -3.110 1.00 0.00 N ATOM 255 CA ASP A 20 -0.859 -13.175 -3.797 1.00 0.00 C ATOM 256 C ASP A 20 -2.021 -13.041 -2.814 1.00 0.00 C ATOM 257 O ASP A 20 -2.672 -14.026 -2.468 1.00 0.00 O ATOM 258 CB ASP A 20 -1.017 -14.457 -4.621 1.00 0.00 C ATOM 259 CG ASP A 20 -0.962 -14.196 -6.113 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.095 -13.741 -6.598 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.975 -14.448 -6.798 1.00 0.00 O ATOM 0 H ASP A 20 1.150 -12.613 -3.571 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.881 -12.311 -4.461 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.230 -15.160 -4.349 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.967 -14.930 -4.373 1.00 0.00 H new ATOM 266 N LYS A 21 -2.278 -11.814 -2.375 1.00 0.00 N ATOM 267 CA LYS A 21 -3.365 -11.549 -1.439 1.00 0.00 C ATOM 268 C LYS A 21 -3.460 -10.060 -1.125 1.00 0.00 C ATOM 269 O LYS A 21 -2.451 -9.402 -0.872 1.00 0.00 O ATOM 270 CB LYS A 21 -3.169 -12.347 -0.147 1.00 0.00 C ATOM 271 CG LYS A 21 -1.876 -12.023 0.584 1.00 0.00 C ATOM 272 CD LYS A 21 -2.070 -12.049 2.092 1.00 0.00 C ATOM 273 CE LYS A 21 -0.844 -11.525 2.822 1.00 0.00 C ATOM 274 NZ LYS A 21 -0.820 -11.952 4.247 1.00 0.00 N ATOM 0 H LYS A 21 -1.749 -10.987 -2.652 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.297 -11.864 -1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.010 -12.155 0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.186 -13.411 -0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.107 -12.742 0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.520 -11.039 0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.938 -11.446 2.358 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.279 -13.069 2.415 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.056 -11.882 2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.828 -10.436 2.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.032 -11.574 4.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.666 -11.591 4.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.809 -12.991 4.298 1.00 0.00 H new ATOM 288 N CYS A 22 -4.679 -9.534 -1.145 1.00 0.00 N ATOM 289 CA CYS A 22 -4.905 -8.122 -0.863 1.00 0.00 C ATOM 290 C CYS A 22 -4.487 -7.782 0.564 1.00 0.00 C ATOM 291 O CYS A 22 -4.380 -8.664 1.416 1.00 0.00 O ATOM 292 CB CYS A 22 -6.377 -7.766 -1.076 1.00 0.00 C ATOM 293 SG CYS A 22 -7.527 -8.687 -0.005 1.00 0.00 S ATOM 0 H CYS A 22 -5.525 -10.064 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.296 -7.536 -1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.511 -6.698 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.638 -7.954 -2.118 1.00 0.00 H new ATOM 298 N MET A 23 -4.254 -6.499 0.816 1.00 0.00 N ATOM 299 CA MET A 23 -3.850 -6.044 2.138 1.00 0.00 C ATOM 300 C MET A 23 -4.048 -4.539 2.279 1.00 0.00 C ATOM 301 O MET A 23 -3.546 -3.758 1.470 1.00 0.00 O ATOM 302 CB MET A 23 -2.389 -6.412 2.404 1.00 0.00 C ATOM 303 CG MET A 23 -2.179 -7.162 3.710 1.00 0.00 C ATOM 304 SD MET A 23 -1.613 -6.089 5.044 1.00 0.00 S ATOM 305 CE MET A 23 -0.650 -7.243 6.019 1.00 0.00 C ATOM 0 H MET A 23 -4.338 -5.757 0.121 1.00 0.00 H new ATOM 0 HA MET A 23 -4.479 -6.543 2.876 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.021 -7.024 1.580 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.790 -5.501 2.417 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.114 -7.639 4.005 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.450 -7.957 3.555 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.471 -6.823 7.009 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.196 -8.181 6.117 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.304 -7.428 5.526 1.00 0.00 H new ATOM 315 N ASP A 24 -4.782 -4.139 3.312 1.00 0.00 N ATOM 316 CA ASP A 24 -5.048 -2.727 3.559 1.00 0.00 C ATOM 317 C ASP A 24 -3.751 -1.964 3.807 1.00 0.00 C ATOM 318 O ASP A 24 -2.709 -2.560 4.079 1.00 0.00 O ATOM 319 CB ASP A 24 -5.984 -2.566 4.757 1.00 0.00 C ATOM 320 CG ASP A 24 -7.445 -2.698 4.370 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.793 -3.688 3.695 1.00 0.00 O ATOM 322 OD2 ASP A 24 -8.239 -1.809 4.743 1.00 0.00 O ATOM 0 H ASP A 24 -5.203 -4.773 3.991 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.528 -2.313 2.672 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.741 -3.317 5.509 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.819 -1.591 5.215 1.00 0.00 H new ATOM 327 N CYS A 25 -3.824 -0.640 3.710 1.00 0.00 N ATOM 328 CA CYS A 25 -2.658 0.208 3.924 1.00 0.00 C ATOM 329 C CYS A 25 -2.242 0.203 5.392 1.00 0.00 C ATOM 330 O CYS A 25 -1.063 0.354 5.714 1.00 0.00 O ATOM 331 CB CYS A 25 -2.953 1.639 3.469 1.00 0.00 C ATOM 332 SG CYS A 25 -1.602 2.411 2.521 1.00 0.00 S ATOM 0 H CYS A 25 -4.679 -0.132 3.484 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.835 -0.192 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.856 1.636 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.164 2.252 4.346 1.00 0.00 H new ATOM 337 N ALA A 26 -3.217 0.029 6.277 1.00 0.00 N ATOM 338 CA ALA A 26 -2.953 0.005 7.711 1.00 0.00 C ATOM 339 C ALA A 26 -2.247 -1.283 8.119 1.00 0.00 C ATOM 340 O ALA A 26 -2.866 -2.196 8.664 1.00 0.00 O ATOM 341 CB ALA A 26 -4.247 0.167 8.489 1.00 0.00 C ATOM 0 H ALA A 26 -4.198 -0.098 6.027 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.293 0.840 7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.034 0.147 9.558 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.711 1.118 8.229 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.926 -0.648 8.239 1.00 0.00 H new ATOM 347 N SER A 27 -0.948 -1.346 7.851 1.00 0.00 N ATOM 348 CA SER A 27 -0.151 -2.517 8.190 1.00 0.00 C ATOM 349 C SER A 27 1.338 -2.203 8.095 1.00 0.00 C ATOM 350 O SER A 27 2.125 -2.609 8.948 1.00 0.00 O ATOM 351 CB SER A 27 -0.496 -3.687 7.265 1.00 0.00 C ATOM 352 OG SER A 27 -1.888 -3.749 7.012 1.00 0.00 O ATOM 0 H SER A 27 -0.424 -0.597 7.399 1.00 0.00 H new ATOM 0 HA SER A 27 -0.384 -2.798 9.217 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.043 -3.580 6.323 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.164 -4.621 7.718 1.00 0.00 H new ATOM 0 HG SER A 27 -2.379 -3.631 7.852 1.00 0.00 H new ATOM 358 N CYS A 28 1.715 -1.478 7.047 1.00 0.00 N ATOM 359 CA CYS A 28 3.103 -1.108 6.833 1.00 0.00 C ATOM 360 C CYS A 28 3.321 0.378 7.107 1.00 0.00 C ATOM 361 O CYS A 28 3.863 1.101 6.271 1.00 0.00 O ATOM 362 CB CYS A 28 3.529 -1.447 5.403 1.00 0.00 C ATOM 363 SG CYS A 28 2.655 -0.493 4.120 1.00 0.00 S ATOM 0 H CYS A 28 1.073 -1.135 6.332 1.00 0.00 H new ATOM 0 HA CYS A 28 3.716 -1.678 7.530 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.600 -1.273 5.304 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.361 -2.510 5.228 1.00 0.00 H new ATOM 368 N ARG A 29 2.896 0.825 8.283 1.00 0.00 N ATOM 369 CA ARG A 29 3.044 2.224 8.667 1.00 0.00 C ATOM 370 C ARG A 29 4.282 2.423 9.537 1.00 0.00 C ATOM 371 O ARG A 29 4.268 3.209 10.485 1.00 0.00 O ATOM 372 CB ARG A 29 1.799 2.706 9.414 1.00 0.00 C ATOM 373 CG ARG A 29 1.573 1.998 10.741 1.00 0.00 C ATOM 374 CD ARG A 29 0.100 1.976 11.116 1.00 0.00 C ATOM 375 NE ARG A 29 -0.100 2.112 12.557 1.00 0.00 N ATOM 376 CZ ARG A 29 -1.261 1.890 13.169 1.00 0.00 C ATOM 377 NH1 ARG A 29 -2.328 1.521 12.469 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.356 2.036 14.483 1.00 0.00 N ATOM 0 H ARG A 29 2.446 0.239 8.987 1.00 0.00 H new ATOM 0 HA ARG A 29 3.163 2.812 7.757 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.885 3.778 9.594 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.925 2.559 8.780 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.949 0.977 10.679 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.142 2.500 11.524 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.418 2.785 10.600 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.347 1.042 10.774 1.00 0.00 H new ATOM 0 HE ARG A 29 0.697 2.394 13.128 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.260 1.407 11.458 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.215 1.352 12.943 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.539 2.318 15.025 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.246 1.866 14.952 1.00 0.00 H new ATOM 392 N ALA A 30 5.351 1.704 9.210 1.00 0.00 N ATOM 393 CA ALA A 30 6.597 1.803 9.962 1.00 0.00 C ATOM 394 C ALA A 30 7.695 0.964 9.319 1.00 0.00 C ATOM 395 O ALA A 30 8.843 1.398 9.217 1.00 0.00 O ATOM 396 CB ALA A 30 6.377 1.370 11.404 1.00 0.00 C ATOM 0 H ALA A 30 5.380 1.047 8.430 1.00 0.00 H new ATOM 0 HA ALA A 30 6.918 2.845 9.950 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.314 1.448 11.955 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.629 2.014 11.867 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.029 0.337 11.425 1.00 0.00 H new ATOM 402 N ARG A 31 7.337 -0.241 8.885 1.00 0.00 N ATOM 403 CA ARG A 31 8.294 -1.142 8.252 1.00 0.00 C ATOM 404 C ARG A 31 7.867 -1.476 6.825 1.00 0.00 C ATOM 405 O ARG A 31 7.186 -2.475 6.591 1.00 0.00 O ATOM 406 CB ARG A 31 8.433 -2.427 9.070 1.00 0.00 C ATOM 407 CG ARG A 31 8.891 -2.190 10.501 1.00 0.00 C ATOM 408 CD ARG A 31 7.989 -2.892 11.506 1.00 0.00 C ATOM 409 NE ARG A 31 8.679 -3.982 12.191 1.00 0.00 N ATOM 410 CZ ARG A 31 8.873 -5.187 11.659 1.00 0.00 C ATOM 411 NH1 ARG A 31 8.431 -5.460 10.438 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.510 -6.123 12.351 1.00 0.00 N ATOM 0 H ARG A 31 6.391 -0.616 8.960 1.00 0.00 H new ATOM 0 HA ARG A 31 9.260 -0.638 8.213 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.474 -2.944 9.085 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.144 -3.088 8.574 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.914 -2.547 10.619 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.901 -1.120 10.707 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.633 -2.170 12.241 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.111 -3.284 10.993 1.00 0.00 H new ATOM 0 HE ARG A 31 9.033 -3.810 13.132 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.940 -4.745 9.902 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.583 -6.385 10.036 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.851 -5.919 13.290 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.659 -7.046 11.943 1.00 0.00 H new ATOM 426 N PRO A 32 8.265 -0.643 5.848 1.00 0.00 N ATOM 427 CA PRO A 32 7.922 -0.857 4.439 1.00 0.00 C ATOM 428 C PRO A 32 8.634 -2.068 3.848 1.00 0.00 C ATOM 429 O PRO A 32 9.825 -2.013 3.544 1.00 0.00 O ATOM 430 CB PRO A 32 8.396 0.429 3.757 1.00 0.00 C ATOM 431 CG PRO A 32 9.475 0.950 4.641 1.00 0.00 C ATOM 432 CD PRO A 32 9.082 0.570 6.041 1.00 0.00 C ATOM 0 HA PRO A 32 6.859 -1.058 4.304 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.769 0.230 2.752 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.583 1.148 3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.440 0.518 4.376 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.572 2.031 4.543 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.954 0.372 6.664 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.515 1.363 6.529 1.00 0.00 H new ATOM 440 N HIS A 33 7.897 -3.161 3.687 1.00 0.00 N ATOM 441 CA HIS A 33 8.457 -4.386 3.133 1.00 0.00 C ATOM 442 C HIS A 33 7.357 -5.275 2.557 1.00 0.00 C ATOM 443 O HIS A 33 7.154 -6.404 3.005 1.00 0.00 O ATOM 444 CB HIS A 33 9.244 -5.142 4.209 1.00 0.00 C ATOM 445 CG HIS A 33 10.596 -5.595 3.753 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.662 -4.735 3.588 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.056 -6.827 3.429 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.717 -5.418 3.181 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.376 -6.689 3.077 1.00 0.00 N ATOM 0 H HIS A 33 6.909 -3.223 3.933 1.00 0.00 H new ATOM 0 HA HIS A 33 9.136 -4.117 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.360 -4.499 5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.667 -6.010 4.527 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.490 -7.747 3.445 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.693 -5.006 2.969 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.993 -7.446 2.783 1.00 0.00 H new ATOM 458 N SER A 34 6.651 -4.757 1.558 1.00 0.00 N ATOM 459 CA SER A 34 5.575 -5.497 0.918 1.00 0.00 C ATOM 460 C SER A 34 5.140 -4.814 -0.375 1.00 0.00 C ATOM 461 O SER A 34 5.148 -3.587 -0.475 1.00 0.00 O ATOM 462 CB SER A 34 4.381 -5.631 1.864 1.00 0.00 C ATOM 463 OG SER A 34 4.672 -6.517 2.931 1.00 0.00 O ATOM 0 H SER A 34 6.807 -3.825 1.175 1.00 0.00 H new ATOM 0 HA SER A 34 5.948 -6.492 0.676 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.117 -4.651 2.262 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.514 -5.994 1.312 1.00 0.00 H new ATOM 0 HG SER A 34 5.559 -6.911 2.796 1.00 0.00 H new ATOM 469 N ASP A 35 4.764 -5.619 -1.361 1.00 0.00 N ATOM 470 CA ASP A 35 4.326 -5.101 -2.653 1.00 0.00 C ATOM 471 C ASP A 35 3.149 -4.142 -2.493 1.00 0.00 C ATOM 472 O ASP A 35 3.109 -3.086 -3.125 1.00 0.00 O ATOM 473 CB ASP A 35 3.936 -6.253 -3.580 1.00 0.00 C ATOM 474 CG ASP A 35 4.334 -5.996 -5.020 1.00 0.00 C ATOM 475 OD1 ASP A 35 4.274 -4.826 -5.453 1.00 0.00 O ATOM 476 OD2 ASP A 35 4.707 -6.965 -5.715 1.00 0.00 O ATOM 0 H ASP A 35 4.753 -6.637 -1.291 1.00 0.00 H new ATOM 0 HA ASP A 35 5.158 -4.551 -3.093 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.410 -7.171 -3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.859 -6.410 -3.526 1.00 0.00 H new ATOM 481 N PHE A 36 2.192 -4.516 -1.650 1.00 0.00 N ATOM 482 CA PHE A 36 1.015 -3.685 -1.416 1.00 0.00 C ATOM 483 C PHE A 36 1.409 -2.320 -0.861 1.00 0.00 C ATOM 484 O PHE A 36 0.701 -1.332 -1.057 1.00 0.00 O ATOM 485 CB PHE A 36 0.048 -4.383 -0.457 1.00 0.00 C ATOM 486 CG PHE A 36 0.597 -4.581 0.928 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.758 -3.504 1.786 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.950 -5.845 1.374 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.259 -3.684 3.061 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.453 -6.032 2.647 1.00 0.00 C ATOM 491 CZ PHE A 36 1.607 -4.950 3.492 1.00 0.00 C ATOM 0 H PHE A 36 2.207 -5.386 -1.119 1.00 0.00 H new ATOM 0 HA PHE A 36 0.516 -3.535 -2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.869 -3.798 -0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.222 -5.354 -0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.489 -2.512 1.454 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.830 -6.695 0.718 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.378 -2.837 3.720 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.725 -7.022 2.981 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.999 -5.093 4.488 1.00 0.00 H new ATOM 501 N CYS A 37 2.542 -2.269 -0.168 1.00 0.00 N ATOM 502 CA CYS A 37 3.027 -1.023 0.413 1.00 0.00 C ATOM 503 C CYS A 37 3.684 -0.146 -0.648 1.00 0.00 C ATOM 504 O CYS A 37 3.553 1.077 -0.626 1.00 0.00 O ATOM 505 CB CYS A 37 4.021 -1.313 1.538 1.00 0.00 C ATOM 506 SG CYS A 37 4.119 -0.003 2.801 1.00 0.00 S ATOM 0 H CYS A 37 3.141 -3.076 0.005 1.00 0.00 H new ATOM 0 HA CYS A 37 2.171 -0.486 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.742 -2.249 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.010 -1.460 1.105 1.00 0.00 H new ATOM 511 N LEU A 38 4.390 -0.781 -1.577 1.00 0.00 N ATOM 512 CA LEU A 38 5.069 -0.061 -2.648 1.00 0.00 C ATOM 513 C LEU A 38 4.077 0.755 -3.471 1.00 0.00 C ATOM 514 O LEU A 38 4.424 1.797 -4.028 1.00 0.00 O ATOM 515 CB LEU A 38 5.815 -1.040 -3.556 1.00 0.00 C ATOM 516 CG LEU A 38 6.769 -0.392 -4.564 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.205 -0.477 -4.071 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.631 -1.050 -5.929 1.00 0.00 C ATOM 0 H LEU A 38 4.507 -1.794 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 38 5.786 0.623 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.384 -1.729 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.083 -1.635 -4.102 1.00 0.00 H new ATOM 0 HG LEU A 38 6.503 0.660 -4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.868 -0.012 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.293 0.042 -3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.484 -1.523 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.316 -0.577 -6.632 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.870 -2.110 -5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.608 -0.935 -6.287 1.00 0.00 H new ATOM 530 N GLY A 39 2.839 0.276 -3.545 1.00 0.00 N ATOM 531 CA GLY A 39 1.817 0.972 -4.303 1.00 0.00 C ATOM 532 C GLY A 39 1.000 1.921 -3.448 1.00 0.00 C ATOM 533 O GLY A 39 0.664 3.023 -3.880 1.00 0.00 O ATOM 0 H GLY A 39 2.526 -0.583 -3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.288 1.531 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.152 0.242 -4.765 1.00 0.00 H new ATOM 537 N CYS A 40 0.679 1.492 -2.231 1.00 0.00 N ATOM 538 CA CYS A 40 -0.107 2.313 -1.316 1.00 0.00 C ATOM 539 C CYS A 40 0.750 3.413 -0.697 1.00 0.00 C ATOM 540 O CYS A 40 0.413 4.594 -0.775 1.00 0.00 O ATOM 541 CB CYS A 40 -0.716 1.445 -0.214 1.00 0.00 C ATOM 542 SG CYS A 40 -2.177 2.182 0.588 1.00 0.00 S ATOM 0 H CYS A 40 0.950 0.583 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.909 2.781 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.995 0.480 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.043 1.252 0.544 1.00 0.00 H new ATOM 547 N ALA A 41 1.857 3.015 -0.079 1.00 0.00 N ATOM 548 CA ALA A 41 2.762 3.966 0.556 1.00 0.00 C ATOM 549 C ALA A 41 3.325 4.956 -0.458 1.00 0.00 C ATOM 550 O ALA A 41 2.923 4.966 -1.621 1.00 0.00 O ATOM 551 CB ALA A 41 3.889 3.227 1.260 1.00 0.00 C ATOM 0 H ALA A 41 2.149 2.041 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 41 2.195 4.532 1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.558 3.947 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.472 2.568 2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.446 2.635 0.533 1.00 0.00 H new ATOM 557 N ALA A 42 4.261 5.785 -0.006 1.00 0.00 N ATOM 558 CA ALA A 42 4.886 6.781 -0.869 1.00 0.00 C ATOM 559 C ALA A 42 3.861 7.787 -1.386 1.00 0.00 C ATOM 560 O ALA A 42 3.688 8.860 -0.808 1.00 0.00 O ATOM 561 CB ALA A 42 5.606 6.101 -2.025 1.00 0.00 C ATOM 0 H ALA A 42 4.604 5.786 0.955 1.00 0.00 H new ATOM 0 HA ALA A 42 5.618 7.331 -0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.068 6.856 -2.661 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.376 5.436 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.890 5.523 -2.610 1.00 0.00 H new ATOM 567 N ALA A 43 3.182 7.438 -2.477 1.00 0.00 N ATOM 568 CA ALA A 43 2.174 8.315 -3.066 1.00 0.00 C ATOM 569 C ALA A 43 2.732 9.719 -3.303 1.00 0.00 C ATOM 570 O ALA A 43 2.195 10.704 -2.797 1.00 0.00 O ATOM 571 CB ALA A 43 0.944 8.376 -2.175 1.00 0.00 C ATOM 0 H ALA A 43 3.312 6.555 -2.970 1.00 0.00 H new ATOM 0 HA ALA A 43 1.889 7.901 -4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.200 9.033 -2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.525 7.376 -2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 43 1.223 8.763 -1.195 1.00 0.00 H new ATOM 577 N PRO A 44 3.824 9.827 -4.080 1.00 0.00 N ATOM 578 CA PRO A 44 4.455 11.118 -4.382 1.00 0.00 C ATOM 579 C PRO A 44 3.586 11.995 -5.281 1.00 0.00 C ATOM 580 O PRO A 44 2.751 11.489 -6.031 1.00 0.00 O ATOM 581 CB PRO A 44 5.746 10.724 -5.104 1.00 0.00 C ATOM 582 CG PRO A 44 5.459 9.384 -5.688 1.00 0.00 C ATOM 583 CD PRO A 44 4.530 8.703 -4.723 1.00 0.00 C ATOM 0 HA PRO A 44 4.619 11.710 -3.482 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.003 11.447 -5.878 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.589 10.683 -4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.000 9.477 -6.672 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.377 8.810 -5.818 1.00 0.00 H new ATOM 0 HD2 PRO A 44 3.838 8.034 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 44 5.076 8.102 -3.996 1.00 0.00 H new ATOM 591 N PRO A 45 3.770 13.325 -5.217 1.00 0.00 N ATOM 592 CA PRO A 45 2.997 14.271 -6.030 1.00 0.00 C ATOM 593 C PRO A 45 3.193 14.044 -7.527 1.00 0.00 C ATOM 594 O PRO A 45 2.259 13.668 -8.234 1.00 0.00 O ATOM 595 CB PRO A 45 3.546 15.644 -5.623 1.00 0.00 C ATOM 596 CG PRO A 45 4.225 15.423 -4.315 1.00 0.00 C ATOM 597 CD PRO A 45 4.742 14.013 -4.350 1.00 0.00 C ATOM 0 HA PRO A 45 1.926 14.163 -5.860 1.00 0.00 H new ATOM 0 HB2 PRO A 45 4.243 16.026 -6.369 1.00 0.00 H new ATOM 0 HB3 PRO A 45 2.744 16.377 -5.531 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.039 16.134 -4.173 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.531 15.564 -3.486 1.00 0.00 H new ATOM 0 HD2 PRO A 45 5.752 13.963 -4.757 1.00 0.00 H new ATOM 0 HD3 PRO A 45 4.778 13.571 -3.354 1.00 0.00 H new ATOM 605 N ALA A 46 4.412 14.278 -8.002 1.00 0.00 N ATOM 606 CA ALA A 46 4.729 14.101 -9.415 1.00 0.00 C ATOM 607 C ALA A 46 5.945 13.197 -9.596 1.00 0.00 C ATOM 608 O ALA A 46 7.050 13.673 -9.854 1.00 0.00 O ATOM 609 CB ALA A 46 4.969 15.450 -10.074 1.00 0.00 C ATOM 0 H ALA A 46 5.196 14.591 -7.430 1.00 0.00 H new ATOM 0 HA ALA A 46 3.877 13.620 -9.896 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.205 15.303 -11.128 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.072 16.063 -9.985 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.802 15.952 -9.582 1.00 0.00 H new ATOM 615 N PRO A 47 5.755 11.873 -9.461 1.00 0.00 N ATOM 616 CA PRO A 47 6.840 10.901 -9.610 1.00 0.00 C ATOM 617 C PRO A 47 7.217 10.670 -11.070 1.00 0.00 C ATOM 618 O PRO A 47 6.797 11.415 -11.955 1.00 0.00 O ATOM 619 CB PRO A 47 6.251 9.630 -9.004 1.00 0.00 C ATOM 620 CG PRO A 47 4.784 9.751 -9.235 1.00 0.00 C ATOM 621 CD PRO A 47 4.467 11.221 -9.152 1.00 0.00 C ATOM 0 HA PRO A 47 7.760 11.236 -9.131 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.656 8.738 -9.482 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.480 9.554 -7.941 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.509 9.348 -10.209 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.224 9.189 -8.487 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.693 11.505 -9.865 1.00 0.00 H new ATOM 0 HD3 PRO A 47 4.105 11.498 -8.162 1.00 0.00 H new ATOM 629 N PHE A 48 8.008 9.632 -11.312 1.00 0.00 N ATOM 630 CA PHE A 48 8.441 9.297 -12.664 1.00 0.00 C ATOM 631 C PHE A 48 8.497 7.785 -12.854 1.00 0.00 C ATOM 632 O PHE A 48 9.315 7.102 -12.239 1.00 0.00 O ATOM 633 CB PHE A 48 9.812 9.916 -12.950 1.00 0.00 C ATOM 634 CG PHE A 48 9.805 10.877 -14.105 1.00 0.00 C ATOM 635 CD1 PHE A 48 9.119 12.079 -14.019 1.00 0.00 C ATOM 636 CD2 PHE A 48 10.483 10.580 -15.275 1.00 0.00 C ATOM 637 CE1 PHE A 48 9.111 12.965 -15.079 1.00 0.00 C ATOM 638 CE2 PHE A 48 10.479 11.462 -16.340 1.00 0.00 C ATOM 639 CZ PHE A 48 9.791 12.656 -16.241 1.00 0.00 C ATOM 0 H PHE A 48 8.363 9.007 -10.589 1.00 0.00 H new ATOM 0 HA PHE A 48 7.715 9.706 -13.367 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.161 10.435 -12.057 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.526 9.119 -13.155 1.00 0.00 H new ATOM 0 HD1 PHE A 48 8.585 12.325 -13.113 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.022 9.648 -15.357 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.574 13.898 -14.999 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.012 11.218 -17.247 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.785 13.347 -17.071 1.00 0.00 H new ATOM 649 N ARG A 49 7.617 7.269 -13.706 1.00 0.00 N ATOM 650 CA ARG A 49 7.562 5.836 -13.976 1.00 0.00 C ATOM 651 C ARG A 49 7.214 5.060 -12.710 1.00 0.00 C ATOM 652 O ARG A 49 8.072 4.415 -12.108 1.00 0.00 O ATOM 653 CB ARG A 49 8.898 5.348 -14.541 1.00 0.00 C ATOM 654 CG ARG A 49 9.001 5.477 -16.052 1.00 0.00 C ATOM 655 CD ARG A 49 9.855 4.370 -16.649 1.00 0.00 C ATOM 656 NE ARG A 49 11.198 4.835 -16.984 1.00 0.00 N ATOM 657 CZ ARG A 49 11.459 5.716 -17.948 1.00 0.00 C ATOM 658 NH1 ARG A 49 10.472 6.228 -18.673 1.00 0.00 N ATOM 659 NH2 ARG A 49 12.710 6.085 -18.187 1.00 0.00 N ATOM 0 H ARG A 49 6.932 7.822 -14.222 1.00 0.00 H new ATOM 0 HA ARG A 49 6.781 5.659 -14.715 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.707 5.915 -14.080 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.041 4.304 -14.263 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.003 5.444 -16.490 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.430 6.446 -16.307 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.924 3.544 -15.942 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.371 3.983 -17.546 1.00 0.00 H new ATOM 0 HE ARG A 49 11.982 4.463 -16.448 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.508 5.947 -18.493 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.677 6.902 -19.410 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.472 5.694 -17.633 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.911 6.760 -18.925 1.00 0.00 H new ATOM 673 N LEU A 50 5.947 5.129 -12.311 1.00 0.00 N ATOM 674 CA LEU A 50 5.481 4.436 -11.114 1.00 0.00 C ATOM 675 C LEU A 50 5.548 2.923 -11.297 1.00 0.00 C ATOM 676 O LEU A 50 5.166 2.395 -12.342 1.00 0.00 O ATOM 677 CB LEU A 50 4.047 4.856 -10.784 1.00 0.00 C ATOM 678 CG LEU A 50 3.919 6.170 -10.011 1.00 0.00 C ATOM 679 CD1 LEU A 50 2.519 6.744 -10.166 1.00 0.00 C ATOM 680 CD2 LEU A 50 4.250 5.957 -8.542 1.00 0.00 C ATOM 0 H LEU A 50 5.225 5.658 -12.799 1.00 0.00 H new ATOM 0 HA LEU A 50 6.136 4.713 -10.288 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.487 4.944 -11.715 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.577 4.063 -10.203 1.00 0.00 H new ATOM 0 HG LEU A 50 4.631 6.885 -10.424 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.445 7.679 -9.610 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.318 6.932 -11.221 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.789 6.033 -9.779 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.154 6.902 -8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.562 5.227 -8.116 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.272 5.589 -8.449 1.00 0.00 H new ATOM 692 N LEU A 51 6.029 2.230 -10.270 1.00 0.00 N ATOM 693 CA LEU A 51 6.143 0.776 -10.313 1.00 0.00 C ATOM 694 C LEU A 51 7.015 0.327 -11.479 1.00 0.00 C ATOM 695 O LEU A 51 7.510 1.149 -12.252 1.00 0.00 O ATOM 696 CB LEU A 51 4.755 0.142 -10.425 1.00 0.00 C ATOM 697 CG LEU A 51 3.710 0.700 -9.457 1.00 0.00 C ATOM 698 CD1 LEU A 51 2.351 0.796 -10.133 1.00 0.00 C ATOM 699 CD2 LEU A 51 3.626 -0.164 -8.208 1.00 0.00 C ATOM 0 H LEU A 51 6.346 2.652 -9.397 1.00 0.00 H new ATOM 0 HA LEU A 51 6.615 0.447 -9.387 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.392 0.275 -11.444 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.847 -0.931 -10.257 1.00 0.00 H new ATOM 0 HG LEU A 51 4.017 1.703 -9.162 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.621 1.195 -9.428 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.420 1.457 -10.997 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.036 -0.195 -10.459 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.878 0.248 -7.531 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.344 -1.179 -8.486 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.596 -0.180 -7.711 1.00 0.00 H new ATOM 711 N TRP A 52 7.200 -0.985 -11.602 1.00 0.00 N ATOM 712 CA TRP A 52 8.011 -1.552 -12.677 1.00 0.00 C ATOM 713 C TRP A 52 8.197 -3.059 -12.504 1.00 0.00 C ATOM 714 O TRP A 52 9.313 -3.537 -12.300 1.00 0.00 O ATOM 715 CB TRP A 52 9.378 -0.858 -12.764 1.00 0.00 C ATOM 716 CG TRP A 52 9.923 -0.394 -11.443 1.00 0.00 C ATOM 717 CD1 TRP A 52 10.780 0.649 -11.234 1.00 0.00 C ATOM 718 CD2 TRP A 52 9.655 -0.955 -10.151 1.00 0.00 C ATOM 719 NE1 TRP A 52 11.062 0.770 -9.895 1.00 0.00 N ATOM 720 CE2 TRP A 52 10.383 -0.202 -9.210 1.00 0.00 C ATOM 721 CE3 TRP A 52 8.870 -2.017 -9.700 1.00 0.00 C ATOM 722 CZ2 TRP A 52 10.349 -0.482 -7.846 1.00 0.00 C ATOM 723 CZ3 TRP A 52 8.836 -2.294 -8.346 1.00 0.00 C ATOM 724 CH2 TRP A 52 9.572 -1.530 -7.432 1.00 0.00 C ATOM 0 H TRP A 52 6.798 -1.677 -10.969 1.00 0.00 H new ATOM 0 HA TRP A 52 7.473 -1.380 -13.609 1.00 0.00 H new ATOM 0 HB2 TRP A 52 10.093 -1.545 -13.217 1.00 0.00 H new ATOM 0 HB3 TRP A 52 9.294 0.000 -13.431 1.00 0.00 H new ATOM 0 HD1 TRP A 52 11.178 1.286 -12.009 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.677 1.470 -9.479 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.299 -2.612 -10.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 10.916 0.107 -7.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 8.231 -3.114 -7.987 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.526 -1.772 -6.381 1.00 0.00 H new ATOM 735 N PRO A 53 7.099 -3.830 -12.585 1.00 0.00 N ATOM 736 CA PRO A 53 7.143 -5.289 -12.436 1.00 0.00 C ATOM 737 C PRO A 53 8.151 -5.936 -13.381 1.00 0.00 C ATOM 738 O PRO A 53 8.419 -5.350 -14.451 1.00 0.00 O ATOM 739 CB PRO A 53 5.721 -5.729 -12.789 1.00 0.00 C ATOM 740 CG PRO A 53 4.873 -4.537 -12.512 1.00 0.00 C ATOM 741 CD PRO A 53 5.728 -3.340 -12.826 1.00 0.00 C ATOM 742 OXT PRO A 53 8.664 -7.023 -13.042 1.00 0.00 O ATOM 0 HA PRO A 53 7.457 -5.586 -11.435 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.649 -6.032 -13.834 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.411 -6.583 -12.187 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.973 -4.546 -13.127 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.548 -4.522 -11.472 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.594 -3.009 -13.856 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.485 -2.493 -12.185 1.00 0.00 H new TER 750 PRO A 53