USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 ASP N :NH3+ 168:sc=-0.00533 (180deg=-0.18) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.254 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -6.94! C(o=-7.5!,f=-6.9!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.272 -0.714 0.603 1.00 0.00 N ATOM 2 CA ASP A 1 2.826 0.492 1.291 1.00 0.00 C ATOM 3 C ASP A 1 4.015 1.274 1.842 1.00 0.00 C ATOM 4 O ASP A 1 3.943 1.847 2.929 1.00 0.00 O ATOM 5 CB ASP A 1 1.866 0.132 2.426 1.00 0.00 C ATOM 6 CG ASP A 1 2.535 -0.687 3.512 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.081 -0.084 4.460 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.512 -1.932 3.415 1.00 0.00 O ATOM 0 H1 ASP A 1 2.455 -1.329 0.416 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.723 -0.453 -0.297 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.957 -1.221 1.199 1.00 0.00 H new ATOM 0 HA ASP A 1 2.303 1.120 0.570 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.463 1.047 2.861 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.022 -0.427 2.021 1.00 0.00 H new ATOM 13 N ASP A 2 5.107 1.291 1.086 1.00 0.00 N ATOM 14 CA ASP A 2 6.311 2.002 1.499 1.00 0.00 C ATOM 15 C ASP A 2 7.127 2.439 0.286 1.00 0.00 C ATOM 16 O ASP A 2 8.273 2.023 0.111 1.00 0.00 O ATOM 17 CB ASP A 2 7.164 1.118 2.410 1.00 0.00 C ATOM 18 CG ASP A 2 8.305 1.881 3.053 1.00 0.00 C ATOM 19 OD1 ASP A 2 8.033 2.732 3.925 1.00 0.00 O ATOM 20 OD2 ASP A 2 9.471 1.628 2.684 1.00 0.00 O ATOM 0 H ASP A 2 5.183 0.821 0.184 1.00 0.00 H new ATOM 0 HA ASP A 2 6.006 2.892 2.050 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.534 0.688 3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.567 0.287 1.831 1.00 0.00 H new ATOM 25 N THR A 3 6.528 3.279 -0.552 1.00 0.00 N ATOM 26 CA THR A 3 7.197 3.771 -1.750 1.00 0.00 C ATOM 27 C THR A 3 7.456 5.270 -1.659 1.00 0.00 C ATOM 28 O THR A 3 6.659 6.091 -2.114 1.00 0.00 O ATOM 29 CB THR A 3 6.368 3.480 -3.016 1.00 0.00 C ATOM 30 OG1 THR A 3 5.613 2.277 -2.841 1.00 0.00 O ATOM 31 CG2 THR A 3 7.270 3.347 -4.234 1.00 0.00 C ATOM 0 H THR A 3 5.580 3.633 -0.423 1.00 0.00 H new ATOM 0 HA THR A 3 8.149 3.245 -1.819 1.00 0.00 H new ATOM 0 HB THR A 3 5.687 4.315 -3.178 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.088 2.100 -3.649 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.663 3.142 -5.116 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.822 4.275 -4.381 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.973 2.528 -4.079 1.00 0.00 H new ATOM 39 N PRO A 4 8.597 5.639 -1.059 1.00 0.00 N ATOM 40 CA PRO A 4 8.988 7.043 -0.895 1.00 0.00 C ATOM 41 C PRO A 4 9.358 7.699 -2.221 1.00 0.00 C ATOM 42 O PRO A 4 9.159 7.120 -3.288 1.00 0.00 O ATOM 43 CB PRO A 4 10.209 6.966 0.024 1.00 0.00 C ATOM 44 CG PRO A 4 10.771 5.605 -0.205 1.00 0.00 C ATOM 45 CD PRO A 4 9.594 4.715 -0.493 1.00 0.00 C ATOM 0 HA PRO A 4 8.175 7.649 -0.495 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.936 7.741 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.928 7.108 1.068 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.472 5.607 -1.040 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.319 5.257 0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.852 3.923 -1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.225 4.231 0.412 1.00 0.00 H new ATOM 53 N SER A 5 9.899 8.911 -2.145 1.00 0.00 N ATOM 54 CA SER A 5 10.295 9.648 -3.340 1.00 0.00 C ATOM 55 C SER A 5 11.611 9.113 -3.896 1.00 0.00 C ATOM 56 O SER A 5 12.635 9.795 -3.861 1.00 0.00 O ATOM 57 CB SER A 5 10.429 11.139 -3.024 1.00 0.00 C ATOM 58 OG SER A 5 9.258 11.636 -2.401 1.00 0.00 O ATOM 0 H SER A 5 10.073 9.403 -1.269 1.00 0.00 H new ATOM 0 HA SER A 5 9.520 9.513 -4.095 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.288 11.300 -2.372 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.619 11.693 -3.943 1.00 0.00 H new ATOM 0 HG SER A 5 9.370 12.590 -2.208 1.00 0.00 H new ATOM 64 N SER A 6 11.575 7.888 -4.410 1.00 0.00 N ATOM 65 CA SER A 6 12.765 7.259 -4.971 1.00 0.00 C ATOM 66 C SER A 6 12.697 7.230 -6.494 1.00 0.00 C ATOM 67 O SER A 6 11.864 7.903 -7.102 1.00 0.00 O ATOM 68 CB SER A 6 12.919 5.836 -4.429 1.00 0.00 C ATOM 69 OG SER A 6 12.817 5.815 -3.016 1.00 0.00 O ATOM 0 H SER A 6 10.735 7.311 -4.450 1.00 0.00 H new ATOM 0 HA SER A 6 13.632 7.849 -4.674 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.152 5.194 -4.862 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.884 5.430 -4.733 1.00 0.00 H new ATOM 0 HG SER A 6 12.917 4.895 -2.694 1.00 0.00 H new ATOM 75 N ARG A 7 13.579 6.446 -7.105 1.00 0.00 N ATOM 76 CA ARG A 7 13.622 6.330 -8.558 1.00 0.00 C ATOM 77 C ARG A 7 14.698 5.341 -8.993 1.00 0.00 C ATOM 78 O ARG A 7 15.723 5.189 -8.327 1.00 0.00 O ATOM 79 CB ARG A 7 13.883 7.697 -9.193 1.00 0.00 C ATOM 80 CG ARG A 7 14.115 7.638 -10.694 1.00 0.00 C ATOM 81 CD ARG A 7 14.506 8.997 -11.252 1.00 0.00 C ATOM 82 NE ARG A 7 13.698 9.366 -12.411 1.00 0.00 N ATOM 83 CZ ARG A 7 12.487 9.904 -12.321 1.00 0.00 C ATOM 84 NH1 ARG A 7 11.947 10.134 -11.132 1.00 0.00 N ATOM 85 NH2 ARG A 7 11.814 10.213 -13.422 1.00 0.00 N ATOM 0 H ARG A 7 14.274 5.881 -6.616 1.00 0.00 H new ATOM 0 HA ARG A 7 12.654 5.959 -8.896 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.034 8.350 -8.991 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.753 8.149 -8.717 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.900 6.914 -10.914 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.210 7.287 -11.189 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.393 9.754 -10.476 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.559 8.984 -11.534 1.00 0.00 H new ATOM 0 HE ARG A 7 14.085 9.202 -13.340 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.462 9.898 -10.284 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.017 10.547 -11.066 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.227 10.037 -14.338 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.884 10.626 -13.352 1.00 0.00 H new ATOM 99 N CYS A 8 14.459 4.669 -10.114 1.00 0.00 N ATOM 100 CA CYS A 8 15.407 3.693 -10.639 1.00 0.00 C ATOM 101 C CYS A 8 16.764 4.339 -10.900 1.00 0.00 C ATOM 102 O CYS A 8 16.875 5.280 -11.686 1.00 0.00 O ATOM 103 CB CYS A 8 14.868 3.071 -11.929 1.00 0.00 C ATOM 104 SG CYS A 8 13.331 2.119 -11.711 1.00 0.00 S ATOM 0 H CYS A 8 13.616 4.782 -10.677 1.00 0.00 H new ATOM 0 HA CYS A 8 15.536 2.910 -9.892 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.691 3.864 -12.656 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.631 2.417 -12.350 1.00 0.00 H new ATOM 109 N GLY A 9 17.795 3.827 -10.236 1.00 0.00 N ATOM 110 CA GLY A 9 19.132 4.365 -10.409 1.00 0.00 C ATOM 111 C GLY A 9 19.321 5.688 -9.694 1.00 0.00 C ATOM 112 O GLY A 9 20.120 6.522 -10.118 1.00 0.00 O ATOM 0 H GLY A 9 17.729 3.048 -9.581 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.861 3.646 -10.035 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.332 4.498 -11.472 1.00 0.00 H new ATOM 116 N SER A 10 18.583 5.881 -8.605 1.00 0.00 N ATOM 117 CA SER A 10 18.670 7.114 -7.832 1.00 0.00 C ATOM 118 C SER A 10 19.165 6.834 -6.416 1.00 0.00 C ATOM 119 O SER A 10 19.587 7.743 -5.703 1.00 0.00 O ATOM 120 CB SER A 10 17.306 7.805 -7.780 1.00 0.00 C ATOM 121 OG SER A 10 17.447 9.215 -7.815 1.00 0.00 O ATOM 0 H SER A 10 17.919 5.199 -8.239 1.00 0.00 H new ATOM 0 HA SER A 10 19.385 7.773 -8.325 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.696 7.476 -8.621 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.780 7.511 -6.871 1.00 0.00 H new ATOM 0 HG SER A 10 16.561 9.633 -7.782 1.00 0.00 H new ATOM 127 N GLY A 11 19.110 5.567 -6.016 1.00 0.00 N ATOM 128 CA GLY A 11 19.556 5.188 -4.688 1.00 0.00 C ATOM 129 C GLY A 11 19.962 3.730 -4.607 1.00 0.00 C ATOM 130 O GLY A 11 21.124 3.389 -4.823 1.00 0.00 O ATOM 0 H GLY A 11 18.765 4.796 -6.588 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.401 5.814 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.757 5.380 -3.971 1.00 0.00 H new ATOM 134 N GLY A 12 19.001 2.866 -4.292 1.00 0.00 N ATOM 135 CA GLY A 12 19.286 1.447 -4.186 1.00 0.00 C ATOM 136 C GLY A 12 18.672 0.647 -5.318 1.00 0.00 C ATOM 137 O GLY A 12 18.936 -0.547 -5.457 1.00 0.00 O ATOM 0 H GLY A 12 18.031 3.124 -4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.365 1.296 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.908 1.074 -3.234 1.00 0.00 H new ATOM 141 N TRP A 13 17.851 1.305 -6.128 1.00 0.00 N ATOM 142 CA TRP A 13 17.197 0.646 -7.253 1.00 0.00 C ATOM 143 C TRP A 13 18.097 0.649 -8.484 1.00 0.00 C ATOM 144 O TRP A 13 18.709 1.664 -8.815 1.00 0.00 O ATOM 145 CB TRP A 13 15.871 1.337 -7.574 1.00 0.00 C ATOM 146 CG TRP A 13 15.087 1.714 -6.354 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.091 2.923 -5.718 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.186 0.876 -5.621 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.247 2.887 -4.634 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.679 1.643 -4.554 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.757 -0.446 -5.763 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.767 1.129 -3.636 1.00 0.00 C ATOM 153 CZ3 TRP A 13 12.852 -0.954 -4.852 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.364 -0.168 -3.799 1.00 0.00 C ATOM 0 H TRP A 13 17.622 2.294 -6.027 1.00 0.00 H new ATOM 0 HA TRP A 13 17.001 -0.389 -6.972 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.070 2.234 -8.161 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.267 0.677 -8.196 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.672 3.781 -6.022 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.072 3.661 -3.993 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.127 -1.060 -6.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.391 1.733 -2.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.514 -1.975 -4.953 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.657 -0.594 -3.103 1.00 0.00 H new ATOM 165 N GLY A 14 18.173 -0.493 -9.160 1.00 0.00 N ATOM 166 CA GLY A 14 19.000 -0.600 -10.347 1.00 0.00 C ATOM 167 C GLY A 14 18.595 0.384 -11.427 1.00 0.00 C ATOM 168 O GLY A 14 17.784 1.284 -11.204 1.00 0.00 O ATOM 0 H GLY A 14 17.676 -1.347 -8.906 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.042 -0.429 -10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.935 -1.614 -10.741 1.00 0.00 H new ATOM 172 N PRO A 15 19.167 0.218 -12.629 1.00 0.00 N ATOM 173 CA PRO A 15 18.876 1.090 -13.770 1.00 0.00 C ATOM 174 C PRO A 15 17.462 0.891 -14.307 1.00 0.00 C ATOM 175 O PRO A 15 16.690 1.844 -14.420 1.00 0.00 O ATOM 176 CB PRO A 15 19.909 0.663 -14.815 1.00 0.00 C ATOM 177 CG PRO A 15 20.244 -0.745 -14.463 1.00 0.00 C ATOM 178 CD PRO A 15 20.141 -0.833 -12.966 1.00 0.00 C ATOM 0 HA PRO A 15 18.932 2.145 -13.501 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.503 0.733 -15.824 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.793 1.300 -14.782 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.557 -1.441 -14.943 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.247 -1.004 -14.801 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.799 -1.816 -12.644 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.104 -0.658 -12.486 1.00 0.00 H new ATOM 186 N CYS A 16 17.129 -0.352 -14.636 1.00 0.00 N ATOM 187 CA CYS A 16 15.808 -0.677 -15.160 1.00 0.00 C ATOM 188 C CYS A 16 15.668 -2.180 -15.389 1.00 0.00 C ATOM 189 O CYS A 16 16.480 -2.791 -16.086 1.00 0.00 O ATOM 190 CB CYS A 16 15.557 0.075 -16.469 1.00 0.00 C ATOM 191 SG CYS A 16 14.401 1.474 -16.312 1.00 0.00 S ATOM 0 H CYS A 16 17.756 -1.152 -14.549 1.00 0.00 H new ATOM 0 HA CYS A 16 15.066 -0.369 -14.423 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.508 0.445 -16.851 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.166 -0.624 -17.208 1.00 0.00 H new ATOM 196 N LEU A 17 14.635 -2.769 -14.799 1.00 0.00 N ATOM 197 CA LEU A 17 14.387 -4.200 -14.938 1.00 0.00 C ATOM 198 C LEU A 17 12.961 -4.462 -15.412 1.00 0.00 C ATOM 199 O LEU A 17 12.010 -3.806 -14.989 1.00 0.00 O ATOM 200 CB LEU A 17 14.633 -4.912 -13.607 1.00 0.00 C ATOM 201 CG LEU A 17 14.225 -6.384 -13.548 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.436 -7.282 -13.749 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.542 -6.696 -12.224 1.00 0.00 C ATOM 0 H LEU A 17 13.955 -2.278 -14.219 1.00 0.00 H new ATOM 0 HA LEU A 17 15.077 -4.592 -15.686 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.695 -4.840 -13.370 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.095 -4.375 -12.826 1.00 0.00 H new ATOM 0 HG LEU A 17 13.517 -6.577 -14.354 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.126 -8.326 -13.704 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.883 -7.078 -14.722 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.168 -7.087 -12.965 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.259 -7.748 -12.200 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.227 -6.486 -11.403 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.650 -6.078 -12.120 1.00 0.00 H new ATOM 215 N PRO A 18 12.808 -5.446 -16.310 1.00 0.00 N ATOM 216 CA PRO A 18 11.501 -5.820 -16.860 1.00 0.00 C ATOM 217 C PRO A 18 10.609 -6.494 -15.823 1.00 0.00 C ATOM 218 O PRO A 18 11.001 -7.481 -15.200 1.00 0.00 O ATOM 219 CB PRO A 18 11.855 -6.802 -17.980 1.00 0.00 C ATOM 220 CG PRO A 18 13.173 -7.371 -17.582 1.00 0.00 C ATOM 221 CD PRO A 18 13.899 -6.270 -16.859 1.00 0.00 C ATOM 0 HA PRO A 18 10.937 -4.951 -17.199 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.100 -7.582 -18.076 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.916 -6.297 -18.944 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.044 -8.241 -16.939 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.735 -7.701 -18.456 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.542 -6.662 -16.071 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.535 -5.697 -17.534 1.00 0.00 H new ATOM 229 N ILE A 19 9.407 -5.956 -15.645 1.00 0.00 N ATOM 230 CA ILE A 19 8.458 -6.507 -14.685 1.00 0.00 C ATOM 231 C ILE A 19 8.169 -7.975 -14.979 1.00 0.00 C ATOM 232 O ILE A 19 7.718 -8.717 -14.107 1.00 0.00 O ATOM 233 CB ILE A 19 7.133 -5.722 -14.690 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.399 -4.226 -14.512 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.210 -6.236 -13.595 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.141 -3.388 -14.478 1.00 0.00 C ATOM 0 H ILE A 19 9.067 -5.139 -16.153 1.00 0.00 H new ATOM 0 HA ILE A 19 8.918 -6.420 -13.700 1.00 0.00 H new ATOM 0 HB ILE A 19 6.643 -5.871 -15.652 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.954 -4.072 -13.586 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.035 -3.879 -15.326 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.278 -5.672 -13.611 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.998 -7.292 -13.764 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.692 -6.113 -12.625 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.406 -2.339 -14.349 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.596 -3.512 -15.413 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.513 -3.708 -13.647 1.00 0.00 H new ATOM 248 N VAL A 20 8.433 -8.388 -16.215 1.00 0.00 N ATOM 249 CA VAL A 20 8.203 -9.769 -16.624 1.00 0.00 C ATOM 250 C VAL A 20 8.992 -10.739 -15.752 1.00 0.00 C ATOM 251 O VAL A 20 8.644 -11.914 -15.641 1.00 0.00 O ATOM 252 CB VAL A 20 8.591 -9.989 -18.098 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.102 -9.945 -18.266 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.028 -11.308 -18.606 1.00 0.00 C ATOM 0 H VAL A 20 8.806 -7.787 -16.950 1.00 0.00 H new ATOM 0 HA VAL A 20 7.137 -9.962 -16.504 1.00 0.00 H new ATOM 0 HB VAL A 20 8.160 -9.183 -18.692 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.356 -10.102 -19.314 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.476 -8.973 -17.944 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.558 -10.728 -17.660 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.312 -11.447 -19.649 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.427 -12.128 -18.009 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.941 -11.295 -18.524 1.00 0.00 H new ATOM 264 N ASP A 21 10.057 -10.239 -15.135 1.00 0.00 N ATOM 265 CA ASP A 21 10.896 -11.061 -14.270 1.00 0.00 C ATOM 266 C ASP A 21 10.808 -10.591 -12.822 1.00 0.00 C ATOM 267 O ASP A 21 11.399 -11.195 -11.925 1.00 0.00 O ATOM 268 CB ASP A 21 12.349 -11.019 -14.746 1.00 0.00 C ATOM 269 CG ASP A 21 13.231 -11.999 -13.996 1.00 0.00 C ATOM 270 OD1 ASP A 21 13.169 -13.208 -14.303 1.00 0.00 O ATOM 271 OD2 ASP A 21 13.984 -11.556 -13.104 1.00 0.00 O ATOM 0 H ASP A 21 10.360 -9.269 -15.218 1.00 0.00 H new ATOM 0 HA ASP A 21 10.534 -12.088 -14.322 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.386 -11.243 -15.812 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.741 -10.010 -14.619 1.00 0.00 H new ATOM 276 N LEU A 22 10.068 -9.511 -12.599 1.00 0.00 N ATOM 277 CA LEU A 22 9.903 -8.959 -11.259 1.00 0.00 C ATOM 278 C LEU A 22 9.593 -10.061 -10.251 1.00 0.00 C ATOM 279 O LEU A 22 9.081 -11.121 -10.612 1.00 0.00 O ATOM 280 CB LEU A 22 8.785 -7.914 -11.250 1.00 0.00 C ATOM 281 CG LEU A 22 9.093 -6.608 -10.518 1.00 0.00 C ATOM 282 CD1 LEU A 22 9.956 -5.702 -11.382 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.805 -5.902 -10.122 1.00 0.00 C ATOM 0 H LEU A 22 9.572 -9.000 -13.329 1.00 0.00 H new ATOM 0 HA LEU A 22 10.840 -8.482 -10.971 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.529 -7.677 -12.282 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.900 -8.361 -10.797 1.00 0.00 H new ATOM 0 HG LEU A 22 9.648 -6.845 -9.610 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.165 -4.777 -10.844 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.894 -6.206 -11.614 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.429 -5.472 -12.308 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.044 -4.974 -9.602 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.223 -5.678 -11.016 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.224 -6.548 -9.464 1.00 0.00 H new ATOM 295 N LEU A 23 9.904 -9.802 -8.985 1.00 0.00 N ATOM 296 CA LEU A 23 9.656 -10.771 -7.923 1.00 0.00 C ATOM 297 C LEU A 23 9.095 -10.086 -6.681 1.00 0.00 C ATOM 298 O LEU A 23 8.544 -10.739 -5.795 1.00 0.00 O ATOM 299 CB LEU A 23 10.947 -11.512 -7.571 1.00 0.00 C ATOM 300 CG LEU A 23 10.975 -12.200 -6.206 1.00 0.00 C ATOM 301 CD1 LEU A 23 11.851 -13.443 -6.252 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.466 -11.239 -5.134 1.00 0.00 C ATOM 0 H LEU A 23 10.328 -8.930 -8.669 1.00 0.00 H new ATOM 0 HA LEU A 23 8.919 -11.488 -8.284 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.132 -12.264 -8.338 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.773 -10.802 -7.615 1.00 0.00 H new ATOM 0 HG LEU A 23 9.959 -12.505 -5.954 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.859 -13.919 -5.272 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.455 -14.140 -6.991 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.868 -13.162 -6.527 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.479 -11.746 -4.169 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.473 -10.902 -5.381 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.798 -10.379 -5.083 1.00 0.00 H new ATOM 314 N CYS A 24 9.236 -8.766 -6.625 1.00 0.00 N ATOM 315 CA CYS A 24 8.742 -7.991 -5.494 1.00 0.00 C ATOM 316 C CYS A 24 7.416 -7.316 -5.834 1.00 0.00 C ATOM 317 O CYS A 24 6.936 -7.403 -6.965 1.00 0.00 O ATOM 318 CB CYS A 24 9.772 -6.938 -5.081 1.00 0.00 C ATOM 319 SG CYS A 24 11.476 -7.322 -5.599 1.00 0.00 S ATOM 0 H CYS A 24 9.689 -8.210 -7.351 1.00 0.00 H new ATOM 0 HA CYS A 24 8.578 -8.675 -4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.483 -5.976 -5.505 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.749 -6.828 -3.997 1.00 0.00 H new ATOM 324 N ILE A 25 6.831 -6.644 -4.849 1.00 0.00 N ATOM 325 CA ILE A 25 5.562 -5.953 -5.044 1.00 0.00 C ATOM 326 C ILE A 25 5.677 -4.478 -4.675 1.00 0.00 C ATOM 327 O ILE A 25 5.060 -3.619 -5.306 1.00 0.00 O ATOM 328 CB ILE A 25 4.438 -6.594 -4.209 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.305 -8.080 -4.547 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.121 -5.871 -4.450 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.321 -8.815 -3.664 1.00 0.00 C ATOM 0 H ILE A 25 7.215 -6.563 -3.908 1.00 0.00 H new ATOM 0 HA ILE A 25 5.313 -6.042 -6.102 1.00 0.00 H new ATOM 0 HB ILE A 25 4.693 -6.502 -3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.994 -8.181 -5.587 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.283 -8.553 -4.459 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.336 -6.336 -3.853 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.223 -4.824 -4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.859 -5.935 -5.506 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.278 -9.863 -3.961 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.642 -8.745 -2.625 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.333 -8.367 -3.769 1.00 0.00 H new ATOM 343 N VAL A 26 6.473 -4.190 -3.650 1.00 0.00 N ATOM 344 CA VAL A 26 6.671 -2.818 -3.198 1.00 0.00 C ATOM 345 C VAL A 26 7.846 -2.167 -3.919 1.00 0.00 C ATOM 346 O VAL A 26 8.349 -1.126 -3.495 1.00 0.00 O ATOM 347 CB VAL A 26 6.918 -2.758 -1.679 1.00 0.00 C ATOM 348 CG1 VAL A 26 6.733 -1.339 -1.164 1.00 0.00 C ATOM 349 CG2 VAL A 26 5.995 -3.723 -0.951 1.00 0.00 C ATOM 0 H VAL A 26 6.991 -4.889 -3.117 1.00 0.00 H new ATOM 0 HA VAL A 26 5.757 -2.272 -3.432 1.00 0.00 H new ATOM 0 HB VAL A 26 7.947 -3.059 -1.483 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.912 -1.316 -0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.439 -0.676 -1.663 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.715 -1.007 -1.370 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.183 -3.668 0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.958 -3.456 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.182 -4.739 -1.300 1.00 0.00 H new ATOM 359 N HIS A 27 8.280 -2.787 -5.012 1.00 0.00 N ATOM 360 CA HIS A 27 9.396 -2.267 -5.794 1.00 0.00 C ATOM 361 C HIS A 27 9.118 -0.838 -6.254 1.00 0.00 C ATOM 362 O HIS A 27 8.134 -0.223 -5.843 1.00 0.00 O ATOM 363 CB HIS A 27 9.659 -3.162 -7.005 1.00 0.00 C ATOM 364 CG HIS A 27 8.685 -2.958 -8.124 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.350 -2.737 -8.106 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.052 -2.971 -9.453 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 6.939 -2.620 -9.411 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 7.985 -2.765 -10.204 1.00 0.00 N flip ATOM 0 H HIS A 27 7.876 -3.650 -5.376 1.00 0.00 H new ATOM 0 HA HIS A 27 10.281 -2.260 -5.158 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.667 -2.974 -7.373 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.624 -4.205 -6.690 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.055 -3.125 -9.822 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.925 -2.439 -9.736 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.971 -2.725 -11.223 1.00 0.00 H new ATOM 376 N VAL A 28 9.993 -0.316 -7.108 1.00 0.00 N ATOM 377 CA VAL A 28 9.842 1.039 -7.624 1.00 0.00 C ATOM 378 C VAL A 28 9.790 1.045 -9.147 1.00 0.00 C ATOM 379 O VAL A 28 10.495 0.280 -9.807 1.00 0.00 O ATOM 380 CB VAL A 28 10.994 1.949 -7.156 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.129 3.153 -8.076 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.774 2.389 -5.717 1.00 0.00 C ATOM 0 H VAL A 28 10.814 -0.811 -7.457 1.00 0.00 H new ATOM 0 HA VAL A 28 8.901 1.425 -7.231 1.00 0.00 H new ATOM 0 HB VAL A 28 11.924 1.382 -7.200 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.947 3.785 -7.731 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.336 2.814 -9.091 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.201 3.724 -8.066 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.597 3.031 -5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.836 2.940 -5.644 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.731 1.512 -5.071 1.00 0.00 H new ATOM 392 N THR A 29 8.951 1.914 -9.702 1.00 0.00 N ATOM 393 CA THR A 29 8.806 2.019 -11.149 1.00 0.00 C ATOM 394 C THR A 29 8.845 3.475 -11.600 1.00 0.00 C ATOM 395 O THR A 29 8.040 3.900 -12.429 1.00 0.00 O ATOM 396 CB THR A 29 7.490 1.379 -11.630 1.00 0.00 C ATOM 397 OG1 THR A 29 6.464 1.573 -10.650 1.00 0.00 O ATOM 398 CG2 THR A 29 7.675 -0.108 -11.890 1.00 0.00 C ATOM 0 H THR A 29 8.361 2.555 -9.171 1.00 0.00 H new ATOM 0 HA THR A 29 9.645 1.481 -11.591 1.00 0.00 H new ATOM 0 HB THR A 29 7.197 1.861 -12.563 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.630 1.165 -10.964 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.732 -0.538 -12.229 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.436 -0.251 -12.657 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.990 -0.602 -10.971 1.00 0.00 H new ATOM 406 N VAL A 30 9.786 4.235 -11.051 1.00 0.00 N ATOM 407 CA VAL A 30 9.931 5.643 -11.399 1.00 0.00 C ATOM 408 C VAL A 30 11.222 5.889 -12.172 1.00 0.00 C ATOM 409 O VAL A 30 12.270 5.335 -11.842 1.00 0.00 O ATOM 410 CB VAL A 30 9.920 6.536 -10.143 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.783 8.001 -10.530 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.800 6.118 -9.203 1.00 0.00 C ATOM 0 H VAL A 30 10.460 3.899 -10.363 1.00 0.00 H new ATOM 0 HA VAL A 30 9.079 5.902 -12.028 1.00 0.00 H new ATOM 0 HB VAL A 30 10.868 6.410 -9.621 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.777 8.616 -9.630 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.623 8.290 -11.162 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.851 8.148 -11.076 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.807 6.759 -8.321 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.842 6.213 -9.714 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.948 5.082 -8.899 1.00 0.00 H new ATOM 422 N GLY A 31 11.138 6.723 -13.203 1.00 0.00 N ATOM 423 CA GLY A 31 12.307 7.028 -14.008 1.00 0.00 C ATOM 424 C GLY A 31 12.574 5.975 -15.065 1.00 0.00 C ATOM 425 O GLY A 31 13.453 6.142 -15.911 1.00 0.00 O ATOM 0 H GLY A 31 10.282 7.193 -13.496 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.170 7.996 -14.490 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.178 7.116 -13.359 1.00 0.00 H new ATOM 429 N CYS A 32 11.814 4.886 -15.018 1.00 0.00 N ATOM 430 CA CYS A 32 11.973 3.800 -15.978 1.00 0.00 C ATOM 431 C CYS A 32 10.949 3.916 -17.104 1.00 0.00 C ATOM 432 O CYS A 32 10.147 4.849 -17.135 1.00 0.00 O ATOM 433 CB CYS A 32 11.827 2.448 -15.278 1.00 0.00 C ATOM 434 SG CYS A 32 13.396 1.756 -14.664 1.00 0.00 S ATOM 0 H CYS A 32 11.082 4.732 -14.325 1.00 0.00 H new ATOM 0 HA CYS A 32 12.971 3.872 -16.410 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.138 2.557 -14.441 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.376 1.738 -15.972 1.00 0.00 H new ATOM 439 N SER A 33 10.983 2.960 -18.027 1.00 0.00 N ATOM 440 CA SER A 33 10.061 2.956 -19.157 1.00 0.00 C ATOM 441 C SER A 33 8.733 2.312 -18.772 1.00 0.00 C ATOM 442 O SER A 33 8.658 1.539 -17.818 1.00 0.00 O ATOM 443 CB SER A 33 10.677 2.209 -20.342 1.00 0.00 C ATOM 444 OG SER A 33 11.459 3.079 -21.142 1.00 0.00 O ATOM 0 H SER A 33 11.639 2.179 -18.015 1.00 0.00 H new ATOM 0 HA SER A 33 9.874 3.990 -19.445 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.297 1.390 -19.977 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.886 1.766 -20.947 1.00 0.00 H new ATOM 0 HG SER A 33 11.843 2.578 -21.891 1.00 0.00 H new ATOM 450 N GLY A 34 7.684 2.638 -19.522 1.00 0.00 N ATOM 451 CA GLY A 34 6.372 2.085 -19.244 1.00 0.00 C ATOM 452 C GLY A 34 6.330 0.579 -19.415 1.00 0.00 C ATOM 453 O GLY A 34 6.100 0.078 -20.515 1.00 0.00 O ATOM 0 H GLY A 34 7.720 3.276 -20.317 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.082 2.340 -18.225 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.639 2.544 -19.908 1.00 0.00 H new ATOM 457 N GLY A 35 6.555 -0.145 -18.323 1.00 0.00 N ATOM 458 CA GLY A 35 6.540 -1.595 -18.378 1.00 0.00 C ATOM 459 C GLY A 35 7.764 -2.214 -17.733 1.00 0.00 C ATOM 460 O GLY A 35 7.907 -3.436 -17.700 1.00 0.00 O ATOM 0 H GLY A 35 6.747 0.247 -17.401 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.644 -1.965 -17.879 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.481 -1.915 -19.418 1.00 0.00 H new ATOM 464 N PHE A 36 8.650 -1.368 -17.218 1.00 0.00 N ATOM 465 CA PHE A 36 9.870 -1.838 -16.573 1.00 0.00 C ATOM 466 C PHE A 36 10.061 -1.168 -15.215 1.00 0.00 C ATOM 467 O PHE A 36 9.973 0.053 -15.096 1.00 0.00 O ATOM 468 CB PHE A 36 11.083 -1.563 -17.464 1.00 0.00 C ATOM 469 CG PHE A 36 10.942 -2.112 -18.855 1.00 0.00 C ATOM 470 CD1 PHE A 36 10.204 -1.432 -19.811 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.546 -3.308 -19.207 1.00 0.00 C ATOM 472 CE1 PHE A 36 10.072 -1.934 -21.092 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.417 -3.815 -20.486 1.00 0.00 C ATOM 474 CZ PHE A 36 10.679 -3.127 -21.429 1.00 0.00 C ATOM 0 H PHE A 36 8.546 -0.353 -17.235 1.00 0.00 H new ATOM 0 HA PHE A 36 9.777 -2.913 -16.419 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.245 -0.487 -17.522 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.970 -1.994 -17.000 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.726 -0.499 -19.552 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.124 -3.850 -18.474 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.495 -1.394 -21.828 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.893 -4.748 -20.748 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.577 -3.522 -22.429 1.00 0.00 H new ATOM 484 N GLY A 37 10.321 -1.978 -14.193 1.00 0.00 N ATOM 485 CA GLY A 37 10.519 -1.446 -12.857 1.00 0.00 C ATOM 486 C GLY A 37 11.875 -1.807 -12.284 1.00 0.00 C ATOM 487 O GLY A 37 12.746 -2.307 -12.998 1.00 0.00 O ATOM 0 H GLY A 37 10.398 -2.992 -14.266 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.416 -0.361 -12.882 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.737 -1.825 -12.199 1.00 0.00 H new ATOM 491 N CYS A 38 12.056 -1.554 -10.992 1.00 0.00 N ATOM 492 CA CYS A 38 13.317 -1.853 -10.323 1.00 0.00 C ATOM 493 C CYS A 38 13.083 -2.207 -8.857 1.00 0.00 C ATOM 494 O CYS A 38 12.221 -1.627 -8.197 1.00 0.00 O ATOM 495 CB CYS A 38 14.269 -0.660 -10.426 1.00 0.00 C ATOM 496 SG CYS A 38 13.460 0.958 -10.210 1.00 0.00 S ATOM 0 H CYS A 38 11.345 -1.143 -10.387 1.00 0.00 H new ATOM 0 HA CYS A 38 13.768 -2.712 -10.819 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.051 -0.767 -9.674 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.758 -0.682 -11.400 1.00 0.00 H new ATOM 501 N CYS A 39 13.859 -3.162 -8.355 1.00 0.00 N ATOM 502 CA CYS A 39 13.738 -3.594 -6.968 1.00 0.00 C ATOM 503 C CYS A 39 15.012 -3.281 -6.188 1.00 0.00 C ATOM 504 O CYS A 39 16.044 -2.952 -6.771 1.00 0.00 O ATOM 505 CB CYS A 39 13.443 -5.094 -6.903 1.00 0.00 C ATOM 506 SG CYS A 39 12.350 -5.578 -5.528 1.00 0.00 S ATOM 0 H CYS A 39 14.578 -3.651 -8.888 1.00 0.00 H new ATOM 0 HA CYS A 39 12.911 -3.048 -6.514 1.00 0.00 H new ATOM 0 HB2 CYS A 39 12.986 -5.405 -7.843 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.385 -5.635 -6.812 1.00 0.00 H new ATOM 511 N ARG A 40 14.930 -3.387 -4.865 1.00 0.00 N ATOM 512 CA ARG A 40 16.076 -3.115 -4.005 1.00 0.00 C ATOM 513 C ARG A 40 17.225 -4.070 -4.312 1.00 0.00 C ATOM 514 O ARG A 40 17.089 -5.286 -4.170 1.00 0.00 O ATOM 515 CB ARG A 40 15.675 -3.237 -2.534 1.00 0.00 C ATOM 516 CG ARG A 40 14.528 -2.323 -2.137 1.00 0.00 C ATOM 517 CD ARG A 40 15.004 -0.897 -1.907 1.00 0.00 C ATOM 518 NE ARG A 40 15.691 -0.750 -0.627 1.00 0.00 N ATOM 519 CZ ARG A 40 16.731 0.056 -0.439 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.200 0.783 -1.443 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.302 0.136 0.756 1.00 0.00 N ATOM 0 H ARG A 40 14.083 -3.659 -4.366 1.00 0.00 H new ATOM 0 HA ARG A 40 16.412 -2.097 -4.200 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.394 -4.270 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.540 -3.012 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.767 -2.332 -2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.058 -2.701 -1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.675 -0.604 -2.714 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.150 -0.220 -1.940 1.00 0.00 H new ATOM 0 HE ARG A 40 15.354 -1.296 0.166 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.763 0.725 -2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.998 1.401 -1.296 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.943 -0.421 1.531 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.100 0.755 0.899 1.00 0.00 H new ATOM 535 N ILE A 41 18.355 -3.512 -4.732 1.00 0.00 N ATOM 536 CA ILE A 41 19.528 -4.314 -5.058 1.00 0.00 C ATOM 537 C ILE A 41 20.633 -4.117 -4.026 1.00 0.00 C ATOM 538 O ILE A 41 21.179 -5.083 -3.493 1.00 0.00 O ATOM 539 CB ILE A 41 20.077 -3.967 -6.454 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.013 -4.224 -7.523 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.334 -4.775 -6.745 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.183 -3.373 -8.762 1.00 0.00 C ATOM 0 H ILE A 41 18.483 -2.508 -4.855 1.00 0.00 H new ATOM 0 HA ILE A 41 19.209 -5.356 -5.051 1.00 0.00 H new ATOM 0 HB ILE A 41 20.336 -2.908 -6.473 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.042 -5.276 -7.808 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.028 -4.037 -7.096 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.710 -4.519 -7.735 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.094 -4.547 -5.998 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.099 -5.839 -6.710 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.394 -3.609 -9.476 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.124 -2.319 -8.490 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.154 -3.577 -9.213 1.00 0.00 H new ATOM 554 N GLY A 42 20.957 -2.858 -3.747 1.00 0.00 N ATOM 555 CA GLY A 42 21.994 -2.557 -2.777 1.00 0.00 C ATOM 556 C GLY A 42 23.386 -2.805 -3.322 1.00 0.00 C ATOM 557 O GLY A 42 23.574 -2.923 -4.533 1.00 0.00 O ATOM 0 H GLY A 42 20.520 -2.042 -4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.908 -1.515 -2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.842 -3.166 -1.886 1.00 0.00 H new TER 561 GLY A 42