USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 339 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 19 TYR OH : rot -143:sc= 0.541 USER MOD Set 1.2: A 23 GLN : amide:sc= 0.433 K(o=0.97,f=-0.91) USER MOD Single : A 1 SER N :NH3+ -176:sc= 0 (180deg=-0.00961) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.00335 X(o=-0.0033,f=-0.0018) USER MOD Single : A 17 THR OG1 : rot -41:sc= 0.991 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.056) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 72:sc= 1.08 USER MOD Single : A 24 MET CE :methyl -166:sc= -1.59 (180deg=-2.71!) USER MOD Single : A 25 SER OG : rot 47:sc= 0.886 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.19) USER MOD Single : A 32 GLN : amide:sc=-0.000602 K(o=-0.0006,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.07 K(o=-1.1,f=-1.8) USER MOD Single : A 36 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.021) USER MOD Single : A 38 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.018) USER MOD Single : A 40 LYS NZ :NH3+ 170:sc= 0.00866 (180deg=0.00409) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.884 F(o=-3.1,f=-0.88) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.177 USER MOD Single : A 46 ASN : amide:sc= -1.99! X(o=-2!,f=-1.9) USER MOD Single : A 47 THR OG1 : rot 77:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.686 -28.262 4.080 1.00 0.00 N ATOM 2 CA SER A 1 8.025 -28.436 5.525 1.00 0.00 C ATOM 3 C SER A 1 8.314 -27.099 6.155 1.00 0.00 C ATOM 4 O SER A 1 7.823 -26.791 7.240 1.00 0.00 O ATOM 5 CB SER A 1 9.275 -29.324 5.676 1.00 0.00 C ATOM 6 OG SER A 1 9.339 -29.860 6.993 1.00 0.00 O ATOM 0 H1 SER A 1 7.423 -29.182 3.672 1.00 0.00 H new ATOM 0 H2 SER A 1 6.888 -27.601 3.988 1.00 0.00 H new ATOM 0 H3 SER A 1 8.511 -27.882 3.573 1.00 0.00 H new ATOM 0 HA SER A 1 7.174 -28.905 6.019 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.246 -30.134 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.172 -28.741 5.469 1.00 0.00 H new ATOM 0 HG SER A 1 10.136 -30.424 7.078 1.00 0.00 H new ATOM 14 N SER A 2 9.131 -26.273 5.470 1.00 0.00 N ATOM 15 CA SER A 2 9.458 -24.976 6.002 1.00 0.00 C ATOM 16 C SER A 2 9.764 -24.091 4.830 1.00 0.00 C ATOM 17 O SER A 2 10.297 -24.543 3.819 1.00 0.00 O ATOM 18 CB SER A 2 10.690 -24.985 6.930 1.00 0.00 C ATOM 19 OG SER A 2 10.919 -23.681 7.457 1.00 0.00 O ATOM 0 H SER A 2 9.558 -26.492 4.570 1.00 0.00 H new ATOM 0 HA SER A 2 8.614 -24.631 6.600 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.535 -25.692 7.745 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.568 -25.321 6.378 1.00 0.00 H new ATOM 0 HG SER A 2 11.702 -23.699 8.046 1.00 0.00 H new ATOM 25 N THR A 3 9.422 -22.791 4.951 1.00 0.00 N ATOM 26 CA THR A 3 9.680 -21.874 3.875 1.00 0.00 C ATOM 27 C THR A 3 11.153 -21.526 3.939 1.00 0.00 C ATOM 28 O THR A 3 11.688 -21.181 4.992 1.00 0.00 O ATOM 29 CB THR A 3 8.891 -20.590 3.984 1.00 0.00 C ATOM 30 OG1 THR A 3 7.504 -20.883 4.141 1.00 0.00 O ATOM 31 CG2 THR A 3 9.109 -19.767 2.712 1.00 0.00 C ATOM 0 H THR A 3 8.977 -22.381 5.772 1.00 0.00 H new ATOM 0 HA THR A 3 9.387 -22.352 2.940 1.00 0.00 H new ATOM 0 HB THR A 3 9.228 -20.024 4.852 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.999 -20.046 4.213 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.544 -18.837 2.779 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.170 -19.540 2.603 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.769 -20.337 1.847 1.00 0.00 H new ATOM 39 N PRO A 4 11.810 -21.625 2.791 1.00 0.00 N ATOM 40 CA PRO A 4 13.253 -21.327 2.670 1.00 0.00 C ATOM 41 C PRO A 4 13.617 -19.986 3.227 1.00 0.00 C ATOM 42 O PRO A 4 14.630 -19.840 3.909 1.00 0.00 O ATOM 43 CB PRO A 4 13.500 -21.360 1.155 1.00 0.00 C ATOM 44 CG PRO A 4 12.428 -22.278 0.620 1.00 0.00 C ATOM 45 CD PRO A 4 11.219 -22.046 1.506 1.00 0.00 C ATOM 0 HA PRO A 4 13.858 -22.038 3.233 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.425 -20.364 0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.497 -21.735 0.923 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.201 -22.051 -0.422 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.748 -23.319 0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.562 -21.279 1.096 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.622 -22.951 1.616 1.00 0.00 H new ATOM 53 N ASP A 5 12.791 -18.974 2.941 1.00 0.00 N ATOM 54 CA ASP A 5 13.069 -17.660 3.434 1.00 0.00 C ATOM 55 C ASP A 5 11.754 -16.926 3.508 1.00 0.00 C ATOM 56 O ASP A 5 10.740 -17.482 3.917 1.00 0.00 O ATOM 57 CB ASP A 5 14.019 -16.870 2.523 1.00 0.00 C ATOM 58 CG ASP A 5 14.791 -15.799 3.287 1.00 0.00 C ATOM 59 OD1 ASP A 5 14.289 -14.644 3.353 1.00 0.00 O ATOM 60 OD2 ASP A 5 15.887 -16.121 3.810 1.00 0.00 O ATOM 0 H ASP A 5 11.944 -19.056 2.379 1.00 0.00 H new ATOM 0 HA ASP A 5 13.557 -17.751 4.404 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.723 -17.556 2.052 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.446 -16.401 1.723 1.00 0.00 H new ATOM 65 N GLY A 6 11.761 -15.651 3.106 1.00 0.00 N ATOM 66 CA GLY A 6 10.549 -14.865 3.148 1.00 0.00 C ATOM 67 C GLY A 6 10.726 -13.713 2.199 1.00 0.00 C ATOM 68 O GLY A 6 9.766 -13.232 1.611 1.00 0.00 O ATOM 0 H GLY A 6 12.583 -15.159 2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.689 -15.470 2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.361 -14.504 4.159 1.00 0.00 H new ATOM 72 N THR A 7 11.986 -13.240 2.040 1.00 0.00 N ATOM 73 CA THR A 7 12.240 -12.129 1.135 1.00 0.00 C ATOM 74 C THR A 7 12.763 -12.725 -0.128 1.00 0.00 C ATOM 75 O THR A 7 12.506 -12.236 -1.221 1.00 0.00 O ATOM 76 CB THR A 7 13.271 -11.152 1.657 1.00 0.00 C ATOM 77 OG1 THR A 7 12.765 -10.475 2.803 1.00 0.00 O ATOM 78 CG2 THR A 7 13.602 -10.144 0.549 1.00 0.00 C ATOM 0 H THR A 7 12.809 -13.607 2.517 1.00 0.00 H new ATOM 0 HA THR A 7 11.313 -11.570 1.005 1.00 0.00 H new ATOM 0 HB THR A 7 14.175 -11.688 1.946 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.439 -9.846 3.135 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.344 -9.434 0.913 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.000 -10.673 -0.317 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.697 -9.608 0.263 1.00 0.00 H new ATOM 86 N TRP A 8 13.517 -13.806 0.019 1.00 0.00 N ATOM 87 CA TRP A 8 14.073 -14.478 -1.112 1.00 0.00 C ATOM 88 C TRP A 8 12.916 -15.001 -1.961 1.00 0.00 C ATOM 89 O TRP A 8 12.988 -15.014 -3.185 1.00 0.00 O ATOM 90 CB TRP A 8 14.952 -15.670 -0.689 1.00 0.00 C ATOM 91 CG TRP A 8 14.764 -16.895 -1.538 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.508 -17.317 -2.592 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.711 -17.873 -1.372 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.998 -18.471 -3.090 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.891 -18.826 -2.347 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.682 -17.974 -0.485 1.00 0.00 C ATOM 97 CZ2 TRP A 8 13.056 -19.890 -2.463 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.829 -19.048 -0.593 1.00 0.00 C ATOM 99 CH2 TRP A 8 12.015 -19.997 -1.573 1.00 0.00 C ATOM 0 H TRP A 8 13.749 -14.225 0.919 1.00 0.00 H new ATOM 0 HA TRP A 8 14.698 -13.777 -1.666 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.999 -15.369 -0.729 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.732 -15.921 0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.379 -16.808 -2.978 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.372 -18.991 -3.884 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.539 -17.229 0.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.206 -20.632 -3.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 11.005 -19.148 0.098 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.336 -20.834 -1.643 1.00 0.00 H new ATOM 110 N VAL A 9 11.833 -15.439 -1.300 1.00 0.00 N ATOM 111 CA VAL A 9 10.692 -15.969 -2.027 1.00 0.00 C ATOM 112 C VAL A 9 10.007 -14.827 -2.740 1.00 0.00 C ATOM 113 O VAL A 9 9.327 -15.031 -3.743 1.00 0.00 O ATOM 114 CB VAL A 9 9.687 -16.630 -1.140 1.00 0.00 C ATOM 115 CG1 VAL A 9 9.077 -15.568 -0.219 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.653 -17.305 -2.021 1.00 0.00 C ATOM 0 H VAL A 9 11.733 -15.434 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 9 11.070 -16.723 -2.718 1.00 0.00 H new ATOM 0 HB VAL A 9 10.138 -17.394 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.341 -16.034 0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.863 -15.114 0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.592 -14.799 -0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.907 -17.796 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.166 -16.558 -2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.142 -18.047 -2.653 1.00 0.00 H new ATOM 126 N LYS A 10 10.171 -13.598 -2.233 1.00 0.00 N ATOM 127 CA LYS A 10 9.535 -12.463 -2.877 1.00 0.00 C ATOM 128 C LYS A 10 10.132 -12.343 -4.253 1.00 0.00 C ATOM 129 O LYS A 10 9.521 -11.800 -5.158 1.00 0.00 O ATOM 130 CB LYS A 10 9.755 -11.126 -2.143 1.00 0.00 C ATOM 131 CG LYS A 10 9.016 -11.061 -0.809 1.00 0.00 C ATOM 132 CD LYS A 10 9.239 -9.733 -0.080 1.00 0.00 C ATOM 133 CE LYS A 10 8.495 -9.665 1.254 1.00 0.00 C ATOM 134 NZ LYS A 10 8.747 -8.367 1.921 1.00 0.00 N ATOM 0 H LYS A 10 10.723 -13.377 -1.404 1.00 0.00 H new ATOM 0 HA LYS A 10 8.460 -12.645 -2.883 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.822 -10.981 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.421 -10.307 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.949 -11.203 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.348 -11.881 -0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.306 -9.593 0.095 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.910 -8.912 -0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.425 -9.794 1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.818 -10.482 1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.235 -8.336 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.766 -8.259 2.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.417 -7.593 1.310 1.00 0.00 H new ATOM 148 N CYS A 11 11.365 -12.861 -4.421 1.00 0.00 N ATOM 149 CA CYS A 11 12.013 -12.804 -5.707 1.00 0.00 C ATOM 150 C CYS A 11 11.357 -13.838 -6.565 1.00 0.00 C ATOM 151 O CYS A 11 11.081 -13.608 -7.740 1.00 0.00 O ATOM 152 CB CYS A 11 13.523 -13.122 -5.640 1.00 0.00 C ATOM 153 SG CYS A 11 14.111 -13.906 -7.168 1.00 0.00 S ATOM 0 H CYS A 11 11.908 -13.312 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 11 11.917 -11.791 -6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.081 -12.202 -5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.719 -13.781 -4.794 1.00 0.00 H new ATOM 158 N ARG A 12 11.101 -15.017 -5.976 1.00 0.00 N ATOM 159 CA ARG A 12 10.477 -16.077 -6.703 1.00 0.00 C ATOM 160 C ARG A 12 9.176 -15.558 -7.219 1.00 0.00 C ATOM 161 O ARG A 12 8.825 -15.764 -8.371 1.00 0.00 O ATOM 162 CB ARG A 12 10.163 -17.281 -5.821 1.00 0.00 C ATOM 163 CG ARG A 12 11.403 -17.926 -5.256 1.00 0.00 C ATOM 164 CD ARG A 12 12.015 -18.934 -6.210 1.00 0.00 C ATOM 165 NE ARG A 12 13.145 -19.593 -5.519 1.00 0.00 N ATOM 166 CZ ARG A 12 13.608 -20.806 -5.959 1.00 0.00 C ATOM 167 NH1 ARG A 12 13.015 -21.420 -7.024 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.661 -21.405 -5.328 1.00 0.00 N ATOM 0 H ARG A 12 11.323 -15.236 -5.005 1.00 0.00 H new ATOM 0 HA ARG A 12 11.158 -16.396 -7.492 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.516 -16.968 -5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.608 -18.017 -6.402 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.138 -17.155 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.156 -18.422 -4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.272 -19.671 -6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.360 -18.438 -7.117 1.00 0.00 H new ATOM 0 HE ARG A 12 13.581 -19.144 -4.713 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.226 -20.976 -7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.361 -22.322 -7.350 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.103 -20.950 -4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.005 -22.308 -5.655 1.00 0.00 H new ATOM 182 N HIS A 13 8.446 -14.866 -6.358 1.00 0.00 N ATOM 183 CA HIS A 13 7.155 -14.326 -6.745 1.00 0.00 C ATOM 184 C HIS A 13 7.381 -13.175 -7.714 1.00 0.00 C ATOM 185 O HIS A 13 6.637 -13.007 -8.676 1.00 0.00 O ATOM 186 CB HIS A 13 6.355 -13.788 -5.552 1.00 0.00 C ATOM 187 CG HIS A 13 5.153 -12.992 -5.950 1.00 0.00 C ATOM 188 ND1 HIS A 13 4.018 -13.635 -6.437 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.958 -11.647 -5.919 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.171 -12.651 -6.686 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.689 -11.440 -6.390 1.00 0.00 N ATOM 0 H HIS A 13 8.723 -14.667 -5.397 1.00 0.00 H new ATOM 0 HA HIS A 13 6.585 -15.139 -7.195 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.037 -14.625 -4.931 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.007 -13.165 -4.939 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.660 -10.895 -5.590 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.177 -12.799 -7.082 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.222 -10.539 -6.497 1.00 0.00 H new ATOM 199 N ASP A 14 8.415 -12.365 -7.461 1.00 0.00 N ATOM 200 CA ASP A 14 8.688 -11.220 -8.330 1.00 0.00 C ATOM 201 C ASP A 14 8.921 -11.723 -9.744 1.00 0.00 C ATOM 202 O ASP A 14 8.294 -11.259 -10.680 1.00 0.00 O ATOM 203 CB ASP A 14 9.938 -10.427 -7.908 1.00 0.00 C ATOM 204 CG ASP A 14 10.025 -9.079 -8.611 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.086 -8.260 -8.437 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.035 -8.850 -9.328 1.00 0.00 O ATOM 0 H ASP A 14 9.062 -12.478 -6.680 1.00 0.00 H new ATOM 0 HA ASP A 14 7.826 -10.557 -8.260 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.922 -10.272 -6.829 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.830 -11.011 -8.133 1.00 0.00 H new ATOM 211 N CYS A 15 9.834 -12.692 -9.909 1.00 0.00 N ATOM 212 CA CYS A 15 10.118 -13.199 -11.247 1.00 0.00 C ATOM 213 C CYS A 15 8.936 -13.991 -11.693 1.00 0.00 C ATOM 214 O CYS A 15 8.682 -14.118 -12.877 1.00 0.00 O ATOM 215 CB CYS A 15 11.362 -14.125 -11.311 1.00 0.00 C ATOM 216 SG CYS A 15 12.905 -13.204 -10.980 1.00 0.00 S ATOM 0 H CYS A 15 10.369 -13.124 -9.156 1.00 0.00 H new ATOM 0 HA CYS A 15 10.323 -12.338 -11.883 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.255 -14.930 -10.584 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.419 -14.590 -12.295 1.00 0.00 H new ATOM 221 N PHE A 16 8.188 -14.548 -10.738 1.00 0.00 N ATOM 222 CA PHE A 16 7.033 -15.339 -11.090 1.00 0.00 C ATOM 223 C PHE A 16 6.063 -14.454 -11.813 1.00 0.00 C ATOM 224 O PHE A 16 5.559 -14.807 -12.859 1.00 0.00 O ATOM 225 CB PHE A 16 6.320 -15.915 -9.894 1.00 0.00 C ATOM 226 CG PHE A 16 5.167 -16.756 -10.248 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.338 -17.881 -11.022 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.907 -16.433 -9.805 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.266 -18.669 -11.343 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.834 -17.223 -10.130 1.00 0.00 C ATOM 231 CZ PHE A 16 3.014 -18.340 -10.897 1.00 0.00 C ATOM 0 H PHE A 16 8.365 -14.462 -9.737 1.00 0.00 H new ATOM 0 HA PHE A 16 7.385 -16.170 -11.701 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.025 -16.506 -9.310 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.982 -15.099 -9.255 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.323 -18.143 -11.378 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.761 -15.552 -9.197 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.408 -19.552 -11.949 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.846 -16.962 -9.780 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.169 -18.963 -11.151 1.00 0.00 H new ATOM 241 N THR A 17 5.786 -13.276 -11.249 1.00 0.00 N ATOM 242 CA THR A 17 4.841 -12.370 -11.886 1.00 0.00 C ATOM 243 C THR A 17 5.408 -11.979 -13.224 1.00 0.00 C ATOM 244 O THR A 17 4.679 -11.844 -14.199 1.00 0.00 O ATOM 245 CB THR A 17 4.591 -11.112 -11.098 1.00 0.00 C ATOM 246 OG1 THR A 17 5.815 -10.415 -10.872 1.00 0.00 O ATOM 247 CG2 THR A 17 3.949 -11.494 -9.766 1.00 0.00 C ATOM 0 H THR A 17 6.192 -12.938 -10.377 1.00 0.00 H new ATOM 0 HA THR A 17 3.889 -12.894 -11.966 1.00 0.00 H new ATOM 0 HB THR A 17 3.926 -10.454 -11.657 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.522 -11.058 -10.653 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.761 -10.594 -9.181 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.007 -12.010 -9.951 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.621 -12.151 -9.214 1.00 0.00 H new ATOM 255 N LYS A 18 6.734 -11.786 -13.286 1.00 0.00 N ATOM 256 CA LYS A 18 7.360 -11.414 -14.545 1.00 0.00 C ATOM 257 C LYS A 18 7.200 -12.577 -15.487 1.00 0.00 C ATOM 258 O LYS A 18 7.115 -12.405 -16.701 1.00 0.00 O ATOM 259 CB LYS A 18 8.866 -11.120 -14.419 1.00 0.00 C ATOM 260 CG LYS A 18 9.149 -9.694 -13.956 1.00 0.00 C ATOM 261 CD LYS A 18 8.088 -9.170 -12.998 1.00 0.00 C ATOM 262 CE LYS A 18 8.594 -8.027 -12.133 1.00 0.00 C ATOM 263 NZ LYS A 18 9.002 -6.882 -12.976 1.00 0.00 N ATOM 0 H LYS A 18 7.372 -11.880 -12.496 1.00 0.00 H new ATOM 0 HA LYS A 18 6.879 -10.501 -14.896 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.312 -11.822 -13.714 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.347 -11.287 -15.383 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.123 -9.661 -13.468 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.205 -9.038 -14.825 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.223 -8.833 -13.569 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.749 -9.984 -12.357 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.814 -7.715 -11.439 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.439 -8.364 -11.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.216 -6.064 -12.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.848 -7.138 -13.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.229 -6.638 -13.627 1.00 0.00 H new ATOM 277 N TYR A 19 7.160 -13.792 -14.926 1.00 0.00 N ATOM 278 CA TYR A 19 7.028 -14.967 -15.738 1.00 0.00 C ATOM 279 C TYR A 19 5.604 -15.049 -16.208 1.00 0.00 C ATOM 280 O TYR A 19 5.342 -15.262 -17.384 1.00 0.00 O ATOM 281 CB TYR A 19 7.345 -16.239 -14.979 1.00 0.00 C ATOM 282 CG TYR A 19 6.665 -17.433 -15.517 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.092 -18.013 -16.687 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.594 -17.971 -14.854 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.454 -19.117 -17.184 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.956 -19.074 -15.351 1.00 0.00 C ATOM 287 CZ TYR A 19 5.387 -19.649 -16.516 1.00 0.00 C ATOM 288 OH TYR A 19 4.729 -20.788 -17.027 1.00 0.00 O ATOM 0 H TYR A 19 7.218 -13.967 -13.923 1.00 0.00 H new ATOM 0 HA TYR A 19 7.736 -14.885 -16.563 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.422 -16.405 -14.998 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.061 -16.109 -13.935 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.935 -17.596 -17.217 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.251 -17.522 -13.934 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.794 -19.568 -18.105 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.111 -19.492 -14.824 1.00 0.00 H new ATOM 0 HH TYR A 19 3.766 -20.711 -16.863 1.00 0.00 H new ATOM 298 N LYS A 20 4.660 -14.895 -15.278 1.00 0.00 N ATOM 299 CA LYS A 20 3.266 -14.961 -15.636 1.00 0.00 C ATOM 300 C LYS A 20 3.022 -13.902 -16.654 1.00 0.00 C ATOM 301 O LYS A 20 2.256 -14.088 -17.592 1.00 0.00 O ATOM 302 CB LYS A 20 2.342 -14.699 -14.459 1.00 0.00 C ATOM 303 CG LYS A 20 2.553 -15.690 -13.340 1.00 0.00 C ATOM 304 CD LYS A 20 2.136 -17.114 -13.728 1.00 0.00 C ATOM 305 CE LYS A 20 0.723 -17.457 -13.261 1.00 0.00 C ATOM 306 NZ LYS A 20 0.372 -18.840 -13.656 1.00 0.00 N ATOM 0 H LYS A 20 4.844 -14.727 -14.289 1.00 0.00 H new ATOM 0 HA LYS A 20 3.055 -15.965 -16.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.510 -13.689 -14.085 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.306 -14.747 -14.794 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.604 -15.689 -13.052 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.983 -15.373 -12.467 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.194 -17.224 -14.811 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.840 -17.826 -13.297 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.655 -17.353 -12.178 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.009 -16.756 -13.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.592 -19.060 -13.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.417 -18.927 -14.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.043 -19.506 -13.223 1.00 0.00 H new ATOM 320 N SER A 21 3.680 -12.758 -16.482 1.00 0.00 N ATOM 321 CA SER A 21 3.513 -11.664 -17.426 1.00 0.00 C ATOM 322 C SER A 21 4.060 -12.129 -18.755 1.00 0.00 C ATOM 323 O SER A 21 3.571 -11.742 -19.811 1.00 0.00 O ATOM 324 CB SER A 21 4.270 -10.384 -17.023 1.00 0.00 C ATOM 325 OG SER A 21 3.717 -9.845 -15.829 1.00 0.00 O ATOM 0 H SER A 21 4.322 -12.569 -15.712 1.00 0.00 H new ATOM 0 HA SER A 21 2.453 -11.413 -17.460 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.326 -10.608 -16.875 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.210 -9.649 -17.825 1.00 0.00 H new ATOM 0 HG SER A 21 3.957 -10.417 -15.070 1.00 0.00 H new ATOM 331 N CYS A 22 5.105 -12.979 -18.709 1.00 0.00 N ATOM 332 CA CYS A 22 5.705 -13.479 -19.933 1.00 0.00 C ATOM 333 C CYS A 22 4.707 -14.403 -20.590 1.00 0.00 C ATOM 334 O CYS A 22 4.565 -14.416 -21.807 1.00 0.00 O ATOM 335 CB CYS A 22 6.998 -14.280 -19.682 1.00 0.00 C ATOM 336 SG CYS A 22 7.925 -14.564 -21.224 1.00 0.00 S ATOM 0 H CYS A 22 5.535 -13.320 -17.849 1.00 0.00 H new ATOM 0 HA CYS A 22 5.961 -12.621 -20.555 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.627 -13.742 -18.973 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.750 -15.238 -19.225 1.00 0.00 H new ATOM 341 N GLN A 23 3.999 -15.201 -19.775 1.00 0.00 N ATOM 342 CA GLN A 23 3.025 -16.129 -20.324 1.00 0.00 C ATOM 343 C GLN A 23 1.855 -15.320 -20.835 1.00 0.00 C ATOM 344 O GLN A 23 1.089 -15.785 -21.676 1.00 0.00 O ATOM 345 CB GLN A 23 2.487 -17.139 -19.286 1.00 0.00 C ATOM 346 CG GLN A 23 3.318 -18.426 -19.235 1.00 0.00 C ATOM 347 CD GLN A 23 2.463 -19.520 -18.614 1.00 0.00 C ATOM 348 OE1 GLN A 23 2.287 -19.573 -17.400 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.915 -20.420 -19.468 1.00 0.00 N ATOM 0 H GLN A 23 4.086 -15.216 -18.759 1.00 0.00 H new ATOM 0 HA GLN A 23 3.522 -16.701 -21.107 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.482 -16.674 -18.300 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.453 -17.387 -19.527 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.634 -18.714 -20.237 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.223 -18.271 -18.647 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.086 -20.341 -20.471 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.332 -21.176 -19.108 1.00 0.00 H new ATOM 358 N MET A 24 1.702 -14.081 -20.325 1.00 0.00 N ATOM 359 CA MET A 24 0.609 -13.255 -20.759 1.00 0.00 C ATOM 360 C MET A 24 1.074 -12.487 -21.945 1.00 0.00 C ATOM 361 O MET A 24 0.302 -11.769 -22.581 1.00 0.00 O ATOM 362 CB MET A 24 0.165 -12.271 -19.713 1.00 0.00 C ATOM 363 CG MET A 24 -0.641 -12.934 -18.615 1.00 0.00 C ATOM 364 SD MET A 24 -1.705 -11.772 -17.733 1.00 0.00 S ATOM 365 CE MET A 24 -0.483 -10.442 -17.733 1.00 0.00 C ATOM 0 H MET A 24 2.317 -13.658 -19.630 1.00 0.00 H new ATOM 0 HA MET A 24 -0.239 -13.905 -20.978 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.039 -11.785 -19.278 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.434 -11.490 -20.181 1.00 0.00 H new ATOM 0 HG2 MET A 24 -1.254 -13.725 -19.047 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.039 -13.408 -17.907 1.00 0.00 H new ATOM 0 HE1 MET A 24 -0.787 -9.668 -17.028 1.00 0.00 H new ATOM 0 HE2 MET A 24 0.488 -10.840 -17.438 1.00 0.00 H new ATOM 0 HE3 MET A 24 -0.411 -10.014 -18.733 1.00 0.00 H new ATOM 375 N SER A 25 2.353 -12.621 -22.266 1.00 0.00 N ATOM 376 CA SER A 25 2.894 -11.912 -23.401 1.00 0.00 C ATOM 377 C SER A 25 2.515 -12.680 -24.629 1.00 0.00 C ATOM 378 O SER A 25 2.113 -13.842 -24.559 1.00 0.00 O ATOM 379 CB SER A 25 4.427 -11.783 -23.379 1.00 0.00 C ATOM 380 OG SER A 25 4.837 -11.010 -22.259 1.00 0.00 O ATOM 0 H SER A 25 3.020 -13.205 -21.762 1.00 0.00 H new ATOM 0 HA SER A 25 2.489 -10.900 -23.379 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.882 -12.772 -23.334 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.773 -11.315 -24.300 1.00 0.00 H new ATOM 0 HG SER A 25 4.373 -11.326 -21.456 1.00 0.00 H new ATOM 386 N ASP A 26 2.648 -12.030 -25.795 1.00 0.00 N ATOM 387 CA ASP A 26 2.309 -12.677 -27.038 1.00 0.00 C ATOM 388 C ASP A 26 3.541 -13.376 -27.521 1.00 0.00 C ATOM 389 O ASP A 26 3.614 -13.811 -28.666 1.00 0.00 O ATOM 390 CB ASP A 26 1.880 -11.698 -28.122 1.00 0.00 C ATOM 391 CG ASP A 26 0.513 -11.091 -27.838 1.00 0.00 C ATOM 392 OD1 ASP A 26 -0.209 -11.641 -26.967 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.174 -10.069 -28.490 1.00 0.00 O ATOM 0 H ASP A 26 2.984 -11.071 -25.887 1.00 0.00 H new ATOM 0 HA ASP A 26 1.472 -13.350 -26.852 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.620 -10.902 -28.204 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.856 -12.211 -29.084 1.00 0.00 H new ATOM 398 N SER A 27 4.540 -13.495 -26.640 1.00 0.00 N ATOM 399 CA SER A 27 5.769 -14.149 -27.022 1.00 0.00 C ATOM 400 C SER A 27 5.541 -15.612 -26.883 1.00 0.00 C ATOM 401 O SER A 27 6.370 -16.421 -27.284 1.00 0.00 O ATOM 402 CB SER A 27 6.969 -13.766 -26.140 1.00 0.00 C ATOM 403 OG SER A 27 7.247 -12.378 -26.270 1.00 0.00 O ATOM 0 H SER A 27 4.512 -13.151 -25.680 1.00 0.00 H new ATOM 0 HA SER A 27 6.014 -13.842 -28.039 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.756 -14.006 -25.098 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.844 -14.349 -26.429 1.00 0.00 H new ATOM 0 HG SER A 27 8.011 -12.143 -25.704 1.00 0.00 H new ATOM 409 N CYS A 28 4.394 -15.983 -26.300 1.00 0.00 N ATOM 410 CA CYS A 28 4.089 -17.372 -26.128 1.00 0.00 C ATOM 411 C CYS A 28 3.419 -17.827 -27.394 1.00 0.00 C ATOM 412 O CYS A 28 2.199 -17.948 -27.457 1.00 0.00 O ATOM 413 CB CYS A 28 3.137 -17.640 -24.958 1.00 0.00 C ATOM 414 SG CYS A 28 2.909 -19.426 -24.680 1.00 0.00 S ATOM 0 H CYS A 28 3.685 -15.338 -25.951 1.00 0.00 H new ATOM 0 HA CYS A 28 5.015 -17.905 -25.913 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.531 -17.177 -24.053 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.172 -17.176 -25.159 1.00 0.00 H new ATOM 419 N HIS A 29 4.230 -18.085 -28.442 1.00 0.00 N ATOM 420 CA HIS A 29 3.673 -18.523 -29.703 1.00 0.00 C ATOM 421 C HIS A 29 3.551 -20.016 -29.645 1.00 0.00 C ATOM 422 O HIS A 29 2.675 -20.603 -30.278 1.00 0.00 O ATOM 423 CB HIS A 29 4.556 -18.176 -30.909 1.00 0.00 C ATOM 424 CG HIS A 29 5.108 -16.789 -30.859 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.448 -15.748 -31.508 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.227 -16.328 -30.243 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.198 -14.687 -31.261 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.276 -14.985 -30.507 1.00 0.00 N ATOM 0 H HIS A 29 5.246 -17.995 -28.426 1.00 0.00 H new ATOM 0 HA HIS A 29 2.718 -18.016 -29.838 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.381 -18.886 -30.962 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.974 -18.295 -31.823 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.934 -16.903 -29.663 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.973 -13.694 -31.622 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.994 -14.332 -30.192 1.00 0.00 H new ATOM 436 N ASP A 30 4.444 -20.669 -28.871 1.00 0.00 N ATOM 437 CA ASP A 30 4.394 -22.099 -28.772 1.00 0.00 C ATOM 438 C ASP A 30 4.649 -22.455 -27.335 1.00 0.00 C ATOM 439 O ASP A 30 4.932 -21.592 -26.505 1.00 0.00 O ATOM 440 CB ASP A 30 5.458 -22.807 -29.641 1.00 0.00 C ATOM 441 CG ASP A 30 4.935 -24.107 -30.242 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.033 -24.726 -29.618 1.00 0.00 O ATOM 443 OD2 ASP A 30 5.431 -24.494 -31.331 1.00 0.00 O ATOM 0 H ASP A 30 5.182 -20.221 -28.327 1.00 0.00 H new ATOM 0 HA ASP A 30 3.418 -22.429 -29.128 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.774 -22.139 -30.442 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.339 -23.017 -29.035 1.00 0.00 H new ATOM 448 N GLU A 31 4.549 -23.759 -27.021 1.00 0.00 N ATOM 449 CA GLU A 31 4.769 -24.207 -25.661 1.00 0.00 C ATOM 450 C GLU A 31 6.219 -23.968 -25.332 1.00 0.00 C ATOM 451 O GLU A 31 6.555 -23.596 -24.223 1.00 0.00 O ATOM 452 CB GLU A 31 4.479 -25.705 -25.459 1.00 0.00 C ATOM 453 CG GLU A 31 2.980 -26.033 -25.562 1.00 0.00 C ATOM 454 CD GLU A 31 2.808 -27.542 -25.441 1.00 0.00 C ATOM 455 OE1 GLU A 31 3.843 -28.262 -25.478 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.642 -27.995 -25.310 1.00 0.00 O ATOM 0 H GLU A 31 4.321 -24.498 -27.686 1.00 0.00 H new ATOM 0 HA GLU A 31 4.087 -23.653 -25.016 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.026 -26.282 -26.205 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.849 -26.015 -24.482 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.425 -25.524 -24.774 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.579 -25.681 -26.512 1.00 0.00 H new ATOM 463 N GLN A 32 7.110 -24.194 -26.320 1.00 0.00 N ATOM 464 CA GLN A 32 8.527 -23.993 -26.094 1.00 0.00 C ATOM 465 C GLN A 32 8.740 -22.534 -25.799 1.00 0.00 C ATOM 466 O GLN A 32 9.525 -22.175 -24.932 1.00 0.00 O ATOM 467 CB GLN A 32 9.376 -24.349 -27.304 1.00 0.00 C ATOM 468 CG GLN A 32 10.873 -24.237 -27.023 1.00 0.00 C ATOM 469 CD GLN A 32 11.629 -24.712 -28.255 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.032 -25.146 -29.235 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.981 -24.629 -28.204 1.00 0.00 N ATOM 0 H GLN A 32 6.865 -24.509 -27.259 1.00 0.00 H new ATOM 0 HA GLN A 32 8.829 -24.643 -25.272 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.144 -25.366 -27.620 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.115 -23.691 -28.133 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.139 -23.206 -26.789 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.143 -24.841 -26.156 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.438 -24.262 -27.369 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.541 -24.934 -29.000 1.00 0.00 H new ATOM 480 N SER A 33 8.038 -21.666 -26.536 1.00 0.00 N ATOM 481 CA SER A 33 8.187 -20.237 -26.320 1.00 0.00 C ATOM 482 C SER A 33 7.741 -19.939 -24.904 1.00 0.00 C ATOM 483 O SER A 33 8.360 -19.144 -24.203 1.00 0.00 O ATOM 484 CB SER A 33 7.334 -19.386 -27.269 1.00 0.00 C ATOM 485 OG SER A 33 7.734 -19.607 -28.615 1.00 0.00 O ATOM 0 H SER A 33 7.378 -21.927 -27.269 1.00 0.00 H new ATOM 0 HA SER A 33 9.231 -19.983 -26.504 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.280 -19.638 -27.148 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.440 -18.331 -27.018 1.00 0.00 H new ATOM 0 HG SER A 33 7.183 -19.061 -29.214 1.00 0.00 H new ATOM 491 N CYS A 34 6.639 -20.585 -24.464 1.00 0.00 N ATOM 492 CA CYS A 34 6.148 -20.353 -23.111 1.00 0.00 C ATOM 493 C CYS A 34 7.137 -20.983 -22.156 1.00 0.00 C ATOM 494 O CYS A 34 7.316 -20.519 -21.036 1.00 0.00 O ATOM 495 CB CYS A 34 4.758 -20.978 -22.842 1.00 0.00 C ATOM 496 SG CYS A 34 3.462 -19.703 -22.759 1.00 0.00 S ATOM 0 H CYS A 34 6.095 -21.249 -25.015 1.00 0.00 H new ATOM 0 HA CYS A 34 6.046 -19.276 -22.976 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.519 -21.691 -23.631 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.783 -21.535 -21.906 1.00 0.00 H new ATOM 501 N HIS A 35 7.794 -22.074 -22.599 1.00 0.00 N ATOM 502 CA HIS A 35 8.760 -22.740 -21.750 1.00 0.00 C ATOM 503 C HIS A 35 9.908 -21.795 -21.544 1.00 0.00 C ATOM 504 O HIS A 35 10.487 -21.739 -20.477 1.00 0.00 O ATOM 505 CB HIS A 35 9.318 -24.029 -22.358 1.00 0.00 C ATOM 506 CG HIS A 35 10.392 -24.657 -21.531 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.093 -25.185 -20.276 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.712 -24.817 -21.807 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.251 -25.646 -19.835 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.252 -25.449 -20.718 1.00 0.00 N ATOM 0 H HIS A 35 7.667 -22.493 -23.520 1.00 0.00 H new ATOM 0 HA HIS A 35 8.254 -23.011 -20.823 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.505 -24.743 -22.487 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.713 -23.813 -23.351 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.231 -24.509 -22.703 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.381 -26.126 -18.876 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.228 -25.720 -20.597 1.00 0.00 H new ATOM 518 N GLN A 36 10.256 -21.030 -22.596 1.00 0.00 N ATOM 519 CA GLN A 36 11.358 -20.089 -22.490 1.00 0.00 C ATOM 520 C GLN A 36 11.024 -19.117 -21.405 1.00 0.00 C ATOM 521 O GLN A 36 11.885 -18.687 -20.666 1.00 0.00 O ATOM 522 CB GLN A 36 11.590 -19.292 -23.769 1.00 0.00 C ATOM 523 CG GLN A 36 12.154 -20.148 -24.894 1.00 0.00 C ATOM 524 CD GLN A 36 13.654 -20.255 -24.703 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.412 -19.410 -25.167 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.099 -21.319 -23.999 1.00 0.00 N ATOM 0 H GLN A 36 9.794 -21.052 -23.505 1.00 0.00 H new ATOM 0 HA GLN A 36 12.263 -20.662 -22.287 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.649 -18.847 -24.092 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.276 -18.471 -23.562 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.698 -21.138 -24.883 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.925 -19.702 -25.862 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.435 -22.000 -23.630 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.099 -21.441 -23.837 1.00 0.00 H new ATOM 535 N CYS A 37 9.746 -18.752 -21.305 1.00 0.00 N ATOM 536 CA CYS A 37 9.330 -17.808 -20.280 1.00 0.00 C ATOM 537 C CYS A 37 9.603 -18.438 -18.950 1.00 0.00 C ATOM 538 O CYS A 37 10.049 -17.782 -18.014 1.00 0.00 O ATOM 539 CB CYS A 37 7.837 -17.480 -20.331 1.00 0.00 C ATOM 540 SG CYS A 37 7.425 -16.451 -21.778 1.00 0.00 S ATOM 0 H CYS A 37 8.998 -19.090 -21.910 1.00 0.00 H new ATOM 0 HA CYS A 37 9.880 -16.881 -20.443 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.262 -18.405 -20.366 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.547 -16.959 -19.419 1.00 0.00 H new ATOM 545 N HIS A 38 9.337 -19.734 -18.854 1.00 0.00 N ATOM 546 CA HIS A 38 9.544 -20.441 -17.609 1.00 0.00 C ATOM 547 C HIS A 38 11.020 -20.560 -17.394 1.00 0.00 C ATOM 548 O HIS A 38 11.509 -20.451 -16.279 1.00 0.00 O ATOM 549 CB HIS A 38 8.956 -21.842 -17.619 1.00 0.00 C ATOM 550 CG HIS A 38 9.051 -22.518 -16.309 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.953 -22.537 -15.453 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.100 -23.159 -15.751 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.379 -23.194 -14.396 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.665 -23.591 -14.524 1.00 0.00 N ATOM 0 H HIS A 38 8.981 -20.308 -19.619 1.00 0.00 H new ATOM 0 HA HIS A 38 9.045 -19.881 -16.818 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.909 -21.789 -17.919 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.472 -22.441 -18.369 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.080 -23.302 -16.182 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.771 -23.393 -13.526 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.209 -24.113 -13.837 1.00 0.00 H new ATOM 562 N VAL A 39 11.747 -20.800 -18.465 1.00 0.00 N ATOM 563 CA VAL A 39 13.175 -20.933 -18.368 1.00 0.00 C ATOM 564 C VAL A 39 13.730 -19.599 -17.945 1.00 0.00 C ATOM 565 O VAL A 39 14.674 -19.526 -17.162 1.00 0.00 O ATOM 566 CB VAL A 39 13.805 -21.317 -19.660 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.317 -21.177 -19.522 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.373 -22.741 -19.986 1.00 0.00 C ATOM 0 H VAL A 39 11.369 -20.906 -19.407 1.00 0.00 H new ATOM 0 HA VAL A 39 13.396 -21.723 -17.650 1.00 0.00 H new ATOM 0 HB VAL A 39 13.491 -20.672 -20.481 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.795 -21.455 -20.461 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.566 -20.144 -19.280 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.672 -21.832 -18.726 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.821 -23.050 -20.930 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.702 -23.412 -19.192 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.287 -22.782 -20.069 1.00 0.00 H new ATOM 578 N LYS A 40 13.143 -18.509 -18.467 1.00 0.00 N ATOM 579 CA LYS A 40 13.617 -17.189 -18.107 1.00 0.00 C ATOM 580 C LYS A 40 13.343 -17.022 -16.655 1.00 0.00 C ATOM 581 O LYS A 40 14.117 -16.425 -15.934 1.00 0.00 O ATOM 582 CB LYS A 40 12.909 -16.055 -18.862 1.00 0.00 C ATOM 583 CG LYS A 40 13.329 -15.983 -20.327 1.00 0.00 C ATOM 584 CD LYS A 40 12.183 -15.566 -21.241 1.00 0.00 C ATOM 585 CE LYS A 40 12.379 -14.169 -21.824 1.00 0.00 C ATOM 586 NZ LYS A 40 11.303 -13.859 -22.792 1.00 0.00 N ATOM 0 H LYS A 40 12.361 -18.526 -19.121 1.00 0.00 H new ATOM 0 HA LYS A 40 14.674 -17.123 -18.364 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.830 -16.200 -18.802 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.130 -15.105 -18.376 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.150 -15.274 -20.432 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.706 -16.956 -20.642 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.091 -16.286 -22.054 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.248 -15.595 -20.682 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.380 -13.430 -21.023 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.349 -14.106 -22.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.349 -12.853 -23.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.424 -14.443 -23.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.379 -14.063 -22.361 1.00 0.00 H new ATOM 600 N HIS A 41 12.202 -17.558 -16.207 1.00 0.00 N ATOM 601 CA HIS A 41 11.843 -17.469 -14.817 1.00 0.00 C ATOM 602 C HIS A 41 12.870 -18.234 -14.041 1.00 0.00 C ATOM 603 O HIS A 41 13.310 -17.807 -12.990 1.00 0.00 O ATOM 604 CB HIS A 41 10.489 -18.085 -14.519 1.00 0.00 C ATOM 605 CG HIS A 41 10.164 -18.137 -13.055 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.650 -17.175 -12.246 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.396 -19.304 -12.331 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.558 -17.740 -11.002 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 10.013 -19.004 -11.104 1.00 0.00 N flip ATOM 0 H HIS A 41 11.528 -18.050 -16.793 1.00 0.00 H new ATOM 0 HA HIS A 41 11.797 -16.414 -14.546 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.717 -17.513 -15.034 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.461 -19.096 -14.925 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.797 -20.240 -12.691 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.190 -17.262 -10.106 1.00 0.00 H new ATOM 0 HE2 HIS A 41 10.057 -19.656 -10.321 1.00 0.00 H new ATOM 617 N THR A 42 13.260 -19.401 -14.567 1.00 0.00 N ATOM 618 CA THR A 42 14.228 -20.222 -13.897 1.00 0.00 C ATOM 619 C THR A 42 15.518 -19.425 -13.764 1.00 0.00 C ATOM 620 O THR A 42 16.123 -19.389 -12.704 1.00 0.00 O ATOM 621 CB THR A 42 14.532 -21.497 -14.656 1.00 0.00 C ATOM 622 OG1 THR A 42 13.385 -22.344 -14.660 1.00 0.00 O ATOM 623 CG2 THR A 42 15.701 -22.198 -13.993 1.00 0.00 C ATOM 0 H THR A 42 12.913 -19.780 -15.448 1.00 0.00 H new ATOM 0 HA THR A 42 13.816 -20.502 -12.927 1.00 0.00 H new ATOM 0 HB THR A 42 14.790 -21.260 -15.688 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.655 -21.903 -15.143 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.927 -23.118 -14.533 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.573 -21.544 -14.008 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.444 -22.437 -12.961 1.00 0.00 H new ATOM 631 N ASP A 43 15.948 -18.771 -14.857 1.00 0.00 N ATOM 632 CA ASP A 43 17.189 -17.992 -14.811 1.00 0.00 C ATOM 633 C ASP A 43 16.944 -16.751 -13.965 1.00 0.00 C ATOM 634 O ASP A 43 17.838 -16.275 -13.268 1.00 0.00 O ATOM 635 CB ASP A 43 17.660 -17.526 -16.198 1.00 0.00 C ATOM 636 CG ASP A 43 18.180 -18.681 -17.042 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.444 -19.768 -16.461 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.318 -18.492 -18.280 1.00 0.00 O ATOM 0 H ASP A 43 15.468 -18.767 -15.757 1.00 0.00 H new ATOM 0 HA ASP A 43 17.961 -18.639 -14.395 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.833 -17.041 -16.717 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.446 -16.779 -16.082 1.00 0.00 H new ATOM 643 N CYS A 44 15.722 -16.217 -14.027 1.00 0.00 N ATOM 644 CA CYS A 44 15.393 -15.013 -13.263 1.00 0.00 C ATOM 645 C CYS A 44 15.444 -15.376 -11.827 1.00 0.00 C ATOM 646 O CYS A 44 15.887 -14.603 -10.993 1.00 0.00 O ATOM 647 CB CYS A 44 13.968 -14.472 -13.562 1.00 0.00 C ATOM 648 SG CYS A 44 13.695 -12.823 -12.818 1.00 0.00 S ATOM 0 H CYS A 44 14.957 -16.591 -14.588 1.00 0.00 H new ATOM 0 HA CYS A 44 16.105 -14.235 -13.538 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.821 -14.413 -14.640 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.226 -15.171 -13.177 1.00 0.00 H new ATOM 653 N VAL A 45 14.988 -16.570 -11.523 1.00 0.00 N ATOM 654 CA VAL A 45 14.966 -17.020 -10.173 1.00 0.00 C ATOM 655 C VAL A 45 16.363 -17.399 -9.783 1.00 0.00 C ATOM 656 O VAL A 45 16.793 -17.143 -8.691 1.00 0.00 O ATOM 657 CB VAL A 45 14.088 -18.222 -9.991 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.688 -19.107 -8.883 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.673 -17.738 -9.670 1.00 0.00 C ATOM 0 H VAL A 45 14.629 -17.240 -12.203 1.00 0.00 H new ATOM 0 HA VAL A 45 14.571 -16.214 -9.554 1.00 0.00 H new ATOM 0 HB VAL A 45 14.032 -18.829 -10.894 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.060 -19.986 -8.739 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.691 -19.421 -9.172 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.739 -18.541 -7.953 1.00 0.00 H new ATOM 0 HG21 VAL A 45 12.017 -18.597 -9.534 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.690 -17.145 -8.755 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.303 -17.126 -10.492 1.00 0.00 H new ATOM 669 N ASN A 46 17.076 -18.011 -10.689 1.00 0.00 N ATOM 670 CA ASN A 46 18.423 -18.443 -10.394 1.00 0.00 C ATOM 671 C ASN A 46 19.282 -17.236 -10.085 1.00 0.00 C ATOM 672 O ASN A 46 20.212 -17.321 -9.291 1.00 0.00 O ATOM 673 CB ASN A 46 19.059 -19.165 -11.554 1.00 0.00 C ATOM 674 CG ASN A 46 18.666 -20.627 -11.603 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.549 -21.287 -10.576 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.454 -21.150 -12.829 1.00 0.00 N ATOM 0 H ASN A 46 16.753 -18.223 -11.633 1.00 0.00 H new ATOM 0 HA ASN A 46 18.360 -19.124 -9.545 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.767 -18.681 -12.486 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.143 -19.084 -11.479 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.186 -22.129 -12.926 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.562 -20.566 -13.658 1.00 0.00 H new ATOM 683 N THR A 47 18.992 -16.107 -10.710 1.00 0.00 N ATOM 684 CA THR A 47 19.807 -14.927 -10.475 1.00 0.00 C ATOM 685 C THR A 47 19.168 -14.101 -9.383 1.00 0.00 C ATOM 686 O THR A 47 19.848 -13.624 -8.475 1.00 0.00 O ATOM 687 CB THR A 47 19.937 -14.048 -11.694 1.00 0.00 C ATOM 688 OG1 THR A 47 20.520 -14.786 -12.766 1.00 0.00 O ATOM 689 CG2 THR A 47 20.814 -12.843 -11.342 1.00 0.00 C ATOM 0 H THR A 47 18.221 -15.983 -11.366 1.00 0.00 H new ATOM 0 HA THR A 47 20.802 -15.279 -10.201 1.00 0.00 H new ATOM 0 HB THR A 47 18.952 -13.703 -12.009 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.846 -15.380 -13.159 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.916 -12.199 -12.216 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.352 -12.282 -10.530 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.799 -13.189 -11.030 1.00 0.00 H new ATOM 697 N GLY A 48 17.852 -13.920 -9.457 1.00 0.00 N ATOM 698 CA GLY A 48 17.170 -13.105 -8.470 1.00 0.00 C ATOM 699 C GLY A 48 17.144 -13.835 -7.137 1.00 0.00 C ATOM 700 O GLY A 48 17.329 -13.222 -6.088 1.00 0.00 O ATOM 0 H GLY A 48 17.251 -14.320 -10.177 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.678 -12.146 -8.361 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.153 -12.892 -8.799 1.00 0.00 H new ATOM 704 N CYS A 49 16.911 -15.164 -7.156 1.00 0.00 N ATOM 705 CA CYS A 49 16.833 -15.895 -5.899 1.00 0.00 C ATOM 706 C CYS A 49 17.321 -17.311 -6.137 1.00 0.00 C ATOM 707 O CYS A 49 16.554 -18.272 -6.103 1.00 0.00 O ATOM 708 CB CYS A 49 15.394 -15.977 -5.359 1.00 0.00 C ATOM 709 SG CYS A 49 14.178 -15.876 -6.709 1.00 0.00 S ATOM 0 H CYS A 49 16.780 -15.724 -7.998 1.00 0.00 H new ATOM 0 HA CYS A 49 17.444 -15.365 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.260 -16.912 -4.814 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.222 -15.167 -4.650 1.00 0.00 H new ATOM 714 N PRO A 50 18.613 -17.432 -6.374 1.00 0.00 N ATOM 715 CA PRO A 50 19.255 -18.729 -6.617 1.00 0.00 C ATOM 716 C PRO A 50 18.819 -19.778 -5.632 1.00 0.00 C ATOM 717 O PRO A 50 18.418 -20.886 -6.085 1.00 0.00 O ATOM 718 CB PRO A 50 20.773 -18.438 -6.459 1.00 0.00 C ATOM 719 CG PRO A 50 20.861 -16.974 -6.025 1.00 0.00 C ATOM 720 CD PRO A 50 19.553 -16.338 -6.443 1.00 0.00 C ATOM 721 OXT PRO A 50 18.878 -19.499 -4.403 1.00 0.00 O ATOM 0 HA PRO A 50 18.990 -19.126 -7.597 1.00 0.00 H new ATOM 0 HB2 PRO A 50 21.224 -19.096 -5.716 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.305 -18.603 -7.396 1.00 0.00 H new ATOM 0 HG2 PRO A 50 21.007 -16.894 -4.948 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.707 -16.476 -6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.271 -15.523 -5.776 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.612 -15.921 -7.448 1.00 0.00 H new TER 729 PRO A 50