USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 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= 0.578 USER MOD Set 1.2: A 23 GLN : amide:sc= 0.46 K(o=1,f=-1.1) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) 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=-0.00202 X(o=-0.002,f=0) USER MOD Single : A 17 THR OG1 : rot -26:sc= 1.13 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0507) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 72:sc= 1.11 USER MOD Single : A 24 MET CE :methyl -142:sc= -0.177 (180deg=-0.781) USER MOD Single : A 25 SER OG : rot 50:sc= 1.01 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-0.89) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1 K(o=-1,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.00062) USER MOD Single : A 38 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.006) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -1.02 F(o=-3.4,f=-1) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.18 USER MOD Single : A 46 ASN : amide:sc= -2.04! C(o=-2!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.379 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.796 -30.031 5.690 1.00 0.00 N ATOM 2 CA SER A 1 9.718 -29.227 6.339 1.00 0.00 C ATOM 3 C SER A 1 10.312 -28.027 7.029 1.00 0.00 C ATOM 4 O SER A 1 10.466 -28.010 8.250 1.00 0.00 O ATOM 5 CB SER A 1 8.978 -30.077 7.389 1.00 0.00 C ATOM 6 OG SER A 1 7.785 -29.417 7.802 1.00 0.00 O ATOM 0 H1 SER A 1 10.376 -30.857 5.217 1.00 0.00 H new ATOM 0 H2 SER A 1 11.292 -29.445 4.989 1.00 0.00 H new ATOM 0 H3 SER A 1 11.472 -30.353 6.412 1.00 0.00 H new ATOM 0 HA SER A 1 9.021 -28.905 5.566 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.736 -31.054 6.972 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.624 -30.249 8.250 1.00 0.00 H new ATOM 0 HG SER A 1 7.321 -29.966 8.468 1.00 0.00 H new ATOM 14 N SER A 2 10.657 -26.989 6.242 1.00 0.00 N ATOM 15 CA SER A 2 11.231 -25.802 6.823 1.00 0.00 C ATOM 16 C SER A 2 10.903 -24.664 5.903 1.00 0.00 C ATOM 17 O SER A 2 10.853 -24.829 4.685 1.00 0.00 O ATOM 18 CB SER A 2 12.765 -25.871 6.972 1.00 0.00 C ATOM 19 OG SER A 2 13.251 -24.689 7.601 1.00 0.00 O ATOM 0 H SER A 2 10.544 -26.965 5.229 1.00 0.00 H new ATOM 0 HA SER A 2 10.820 -25.682 7.825 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.042 -26.745 7.561 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.228 -25.987 5.992 1.00 0.00 H new ATOM 0 HG SER A 2 14.225 -24.744 7.692 1.00 0.00 H new ATOM 25 N THR A 3 10.670 -23.468 6.483 1.00 0.00 N ATOM 26 CA THR A 3 10.350 -22.321 5.676 1.00 0.00 C ATOM 27 C THR A 3 11.652 -21.824 5.087 1.00 0.00 C ATOM 28 O THR A 3 12.640 -21.620 5.791 1.00 0.00 O ATOM 29 CB THR A 3 9.730 -21.190 6.466 1.00 0.00 C ATOM 30 OG1 THR A 3 8.546 -21.643 7.116 1.00 0.00 O ATOM 31 CG2 THR A 3 9.398 -20.040 5.510 1.00 0.00 C ATOM 0 H THR A 3 10.701 -23.294 7.488 1.00 0.00 H new ATOM 0 HA THR A 3 9.621 -22.623 4.924 1.00 0.00 H new ATOM 0 HB THR A 3 10.432 -20.844 7.225 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.151 -20.906 7.627 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.950 -19.219 6.070 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.311 -19.694 5.026 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.696 -20.388 4.752 1.00 0.00 H new ATOM 39 N PRO A 4 11.645 -21.629 3.779 1.00 0.00 N ATOM 40 CA PRO A 4 12.828 -21.149 3.049 1.00 0.00 C ATOM 41 C PRO A 4 13.237 -19.770 3.464 1.00 0.00 C ATOM 42 O PRO A 4 14.331 -19.567 3.985 1.00 0.00 O ATOM 43 CB PRO A 4 12.389 -21.160 1.570 1.00 0.00 C ATOM 44 CG PRO A 4 10.874 -21.148 1.615 1.00 0.00 C ATOM 45 CD PRO A 4 10.494 -21.859 2.894 1.00 0.00 C ATOM 0 HA PRO A 4 13.698 -21.776 3.246 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.776 -20.292 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.762 -22.044 1.053 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.491 -20.128 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.453 -21.654 0.746 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.576 -21.454 3.319 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.325 -22.923 2.725 1.00 0.00 H new ATOM 53 N ASP A 5 12.353 -18.787 3.236 1.00 0.00 N ATOM 54 CA ASP A 5 12.668 -17.444 3.601 1.00 0.00 C ATOM 55 C ASP A 5 11.370 -16.675 3.646 1.00 0.00 C ATOM 56 O ASP A 5 10.378 -17.139 4.201 1.00 0.00 O ATOM 57 CB ASP A 5 13.600 -16.759 2.600 1.00 0.00 C ATOM 58 CG ASP A 5 14.320 -15.566 3.209 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.096 -15.773 4.175 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.098 -14.427 2.713 1.00 0.00 O ATOM 0 H ASP A 5 11.437 -18.917 2.807 1.00 0.00 H new ATOM 0 HA ASP A 5 13.182 -17.462 4.562 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.334 -17.479 2.239 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.023 -16.431 1.735 1.00 0.00 H new ATOM 65 N GLY A 6 11.368 -15.473 3.050 1.00 0.00 N ATOM 66 CA GLY A 6 10.173 -14.661 3.050 1.00 0.00 C ATOM 67 C GLY A 6 10.392 -13.541 2.070 1.00 0.00 C ATOM 68 O GLY A 6 9.454 -13.052 1.454 1.00 0.00 O ATOM 0 H GLY A 6 12.170 -15.060 2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.305 -15.256 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.977 -14.266 4.047 1.00 0.00 H new ATOM 72 N THR A 7 11.666 -13.105 1.917 1.00 0.00 N ATOM 73 CA THR A 7 11.964 -12.029 0.983 1.00 0.00 C ATOM 74 C THR A 7 12.479 -12.681 -0.254 1.00 0.00 C ATOM 75 O THR A 7 12.266 -12.208 -1.364 1.00 0.00 O ATOM 76 CB THR A 7 13.021 -11.071 1.487 1.00 0.00 C ATOM 77 OG1 THR A 7 12.516 -10.325 2.591 1.00 0.00 O ATOM 78 CG2 THR A 7 13.416 -10.127 0.347 1.00 0.00 C ATOM 0 H THR A 7 12.472 -13.478 2.419 1.00 0.00 H new ATOM 0 HA THR A 7 11.058 -11.443 0.827 1.00 0.00 H new ATOM 0 HB THR A 7 13.896 -11.629 1.820 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.207 -9.709 2.913 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.178 -9.431 0.698 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.812 -10.708 -0.486 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.540 -9.569 0.016 1.00 0.00 H new ATOM 86 N TRP A 8 13.178 -13.792 -0.067 1.00 0.00 N ATOM 87 CA TRP A 8 13.721 -14.519 -1.169 1.00 0.00 C ATOM 88 C TRP A 8 12.555 -14.995 -2.035 1.00 0.00 C ATOM 89 O TRP A 8 12.653 -15.035 -3.256 1.00 0.00 O ATOM 90 CB TRP A 8 14.522 -15.747 -0.701 1.00 0.00 C ATOM 91 CG TRP A 8 14.290 -16.975 -1.533 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.034 -17.455 -2.562 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.183 -17.893 -1.376 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.476 -18.588 -3.053 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.334 -18.871 -2.331 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.130 -17.923 -0.513 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.447 -19.892 -2.448 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.223 -18.952 -0.624 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.380 -19.928 -1.584 1.00 0.00 C ATOM 0 H TRP A 8 13.374 -14.198 0.848 1.00 0.00 H new ATOM 0 HA TRP A 8 14.397 -13.867 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.584 -15.504 -0.717 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.261 -15.966 0.334 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.939 -17.000 -2.935 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.840 -19.141 -3.829 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.010 -17.158 0.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.577 -20.656 -3.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.379 -18.995 0.049 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.658 -20.728 -1.658 1.00 0.00 H new ATOM 110 N VAL A 9 11.437 -15.363 -1.391 1.00 0.00 N ATOM 111 CA VAL A 9 10.284 -15.844 -2.134 1.00 0.00 C ATOM 112 C VAL A 9 9.675 -14.680 -2.878 1.00 0.00 C ATOM 113 O VAL A 9 9.014 -14.862 -3.897 1.00 0.00 O ATOM 114 CB VAL A 9 9.226 -16.438 -1.260 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.656 -15.331 -0.366 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.176 -17.070 -2.154 1.00 0.00 C ATOM 0 H VAL A 9 11.316 -15.335 -0.379 1.00 0.00 H new ATOM 0 HA VAL A 9 10.637 -16.628 -2.804 1.00 0.00 H new ATOM 0 HB VAL A 9 9.621 -17.216 -0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.882 -15.747 0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.454 -14.912 0.248 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.227 -14.546 -0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.392 -17.511 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.743 -16.308 -2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.637 -17.846 -2.765 1.00 0.00 H new ATOM 126 N LYS A 10 9.888 -13.454 -2.379 1.00 0.00 N ATOM 127 CA LYS A 10 9.326 -12.296 -3.052 1.00 0.00 C ATOM 128 C LYS A 10 9.967 -12.224 -4.413 1.00 0.00 C ATOM 129 O LYS A 10 9.410 -11.660 -5.340 1.00 0.00 O ATOM 130 CB LYS A 10 9.594 -10.963 -2.326 1.00 0.00 C ATOM 131 CG LYS A 10 8.827 -10.846 -1.011 1.00 0.00 C ATOM 132 CD LYS A 10 9.096 -9.521 -0.291 1.00 0.00 C ATOM 133 CE LYS A 10 8.324 -9.402 1.024 1.00 0.00 C ATOM 134 NZ LYS A 10 8.625 -8.111 1.683 1.00 0.00 N ATOM 0 H LYS A 10 10.429 -13.251 -1.538 1.00 0.00 H new ATOM 0 HA LYS A 10 8.244 -12.423 -3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.662 -10.869 -2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.316 -10.136 -2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.759 -10.939 -1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.104 -11.674 -0.358 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.164 -9.430 -0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.822 -8.693 -0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.254 -9.480 0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.590 -10.226 1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.094 -8.044 2.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.644 -8.052 1.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.349 -7.329 1.056 1.00 0.00 H new ATOM 148 N CYS A 11 11.175 -12.807 -4.540 1.00 0.00 N ATOM 149 CA CYS A 11 11.861 -12.797 -5.807 1.00 0.00 C ATOM 150 C CYS A 11 11.180 -13.808 -6.674 1.00 0.00 C ATOM 151 O CYS A 11 10.944 -13.576 -7.857 1.00 0.00 O ATOM 152 CB CYS A 11 13.351 -13.189 -5.693 1.00 0.00 C ATOM 153 SG CYS A 11 13.946 -14.017 -7.198 1.00 0.00 S ATOM 0 H CYS A 11 11.673 -13.278 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 11 11.825 -11.785 -6.211 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.949 -12.297 -5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.489 -13.848 -4.836 1.00 0.00 H new ATOM 158 N ARG A 12 10.850 -14.967 -6.081 1.00 0.00 N ATOM 159 CA ARG A 12 10.195 -16.003 -6.815 1.00 0.00 C ATOM 160 C ARG A 12 8.934 -15.431 -7.370 1.00 0.00 C ATOM 161 O ARG A 12 8.605 -15.630 -8.529 1.00 0.00 O ATOM 162 CB ARG A 12 9.804 -17.182 -5.931 1.00 0.00 C ATOM 163 CG ARG A 12 10.995 -17.882 -5.331 1.00 0.00 C ATOM 164 CD ARG A 12 11.574 -18.933 -6.256 1.00 0.00 C ATOM 165 NE ARG A 12 12.642 -19.650 -5.525 1.00 0.00 N ATOM 166 CZ ARG A 12 13.069 -20.879 -5.958 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.497 -21.452 -7.057 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.062 -21.531 -5.287 1.00 0.00 N ATOM 0 H ARG A 12 11.034 -15.186 -5.102 1.00 0.00 H new ATOM 0 HA ARG A 12 10.880 -16.360 -7.584 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.154 -16.830 -5.130 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.227 -17.896 -6.519 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.764 -17.147 -5.095 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.702 -18.350 -4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.798 -19.629 -6.575 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.975 -18.468 -7.157 1.00 0.00 H new ATOM 0 HE ARG A 12 13.062 -19.229 -4.696 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.752 -20.966 -7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.815 -22.366 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.486 -21.104 -4.464 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.380 -22.445 -5.609 1.00 0.00 H new ATOM 182 N HIS A 13 8.213 -14.699 -6.532 1.00 0.00 N ATOM 183 CA HIS A 13 6.956 -14.105 -6.957 1.00 0.00 C ATOM 184 C HIS A 13 7.256 -12.976 -7.931 1.00 0.00 C ATOM 185 O HIS A 13 6.545 -12.787 -8.914 1.00 0.00 O ATOM 186 CB HIS A 13 6.153 -13.521 -5.790 1.00 0.00 C ATOM 187 CG HIS A 13 4.995 -12.680 -6.225 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.848 -13.280 -6.739 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.855 -11.328 -6.208 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.049 -12.264 -7.015 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.608 -11.073 -6.715 1.00 0.00 N ATOM 0 H HIS A 13 8.474 -14.504 -5.565 1.00 0.00 H new ATOM 0 HA HIS A 13 6.361 -14.896 -7.414 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.786 -14.337 -5.168 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.816 -12.919 -5.168 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.579 -10.603 -5.865 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.060 -12.375 -7.434 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.182 -10.155 -6.842 1.00 0.00 H new ATOM 199 N ASP A 14 8.315 -12.208 -7.658 1.00 0.00 N ATOM 200 CA ASP A 14 8.658 -11.083 -8.530 1.00 0.00 C ATOM 201 C ASP A 14 8.907 -11.608 -9.932 1.00 0.00 C ATOM 202 O ASP A 14 8.323 -11.126 -10.888 1.00 0.00 O ATOM 203 CB ASP A 14 9.929 -10.338 -8.083 1.00 0.00 C ATOM 204 CG ASP A 14 10.100 -9.012 -8.810 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.208 -8.137 -8.661 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.128 -8.856 -9.521 1.00 0.00 O ATOM 0 H ASP A 14 8.936 -12.340 -6.860 1.00 0.00 H new ATOM 0 HA ASP A 14 7.822 -10.385 -8.488 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.885 -10.159 -7.009 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.801 -10.966 -8.266 1.00 0.00 H new ATOM 211 N CYS A 15 9.782 -12.614 -10.066 1.00 0.00 N ATOM 212 CA CYS A 15 10.079 -13.143 -11.392 1.00 0.00 C ATOM 213 C CYS A 15 8.880 -13.894 -11.861 1.00 0.00 C ATOM 214 O CYS A 15 8.653 -14.025 -13.049 1.00 0.00 O ATOM 215 CB CYS A 15 11.290 -14.113 -11.420 1.00 0.00 C ATOM 216 SG CYS A 15 12.856 -13.248 -11.047 1.00 0.00 S ATOM 0 H CYS A 15 10.279 -13.062 -9.296 1.00 0.00 H new ATOM 0 HA CYS A 15 10.331 -12.296 -12.030 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.134 -14.912 -10.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.358 -14.582 -12.401 1.00 0.00 H new ATOM 221 N PHE A 16 8.085 -14.411 -10.920 1.00 0.00 N ATOM 222 CA PHE A 16 6.911 -15.161 -11.295 1.00 0.00 C ATOM 223 C PHE A 16 5.996 -14.249 -12.054 1.00 0.00 C ATOM 224 O PHE A 16 5.511 -14.595 -13.112 1.00 0.00 O ATOM 225 CB PHE A 16 6.144 -15.696 -10.113 1.00 0.00 C ATOM 226 CG PHE A 16 4.969 -16.495 -10.490 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.117 -17.633 -11.250 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.711 -16.120 -10.085 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.023 -18.382 -11.594 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.617 -16.871 -10.432 1.00 0.00 C ATOM 231 CZ PHE A 16 2.775 -18.001 -11.184 1.00 0.00 C ATOM 0 H PHE A 16 8.238 -14.320 -9.916 1.00 0.00 H new ATOM 0 HA PHE A 16 7.248 -16.012 -11.887 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.810 -16.308 -9.505 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.821 -14.861 -9.491 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.101 -17.937 -11.577 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.583 -15.228 -9.490 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.146 -19.274 -12.190 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.631 -16.569 -10.111 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.914 -18.594 -11.455 1.00 0.00 H new ATOM 241 N THR A 17 5.747 -13.056 -11.510 1.00 0.00 N ATOM 242 CA THR A 17 4.853 -12.124 -12.182 1.00 0.00 C ATOM 243 C THR A 17 5.471 -11.769 -13.507 1.00 0.00 C ATOM 244 O THR A 17 4.775 -11.615 -14.504 1.00 0.00 O ATOM 245 CB THR A 17 4.627 -10.849 -11.414 1.00 0.00 C ATOM 246 OG1 THR A 17 5.869 -10.199 -11.153 1.00 0.00 O ATOM 247 CG2 THR A 17 3.926 -11.193 -10.103 1.00 0.00 C ATOM 0 H THR A 17 6.141 -12.723 -10.630 1.00 0.00 H new ATOM 0 HA THR A 17 3.885 -12.614 -12.283 1.00 0.00 H new ATOM 0 HB THR A 17 4.008 -10.170 -12.000 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.589 -10.864 -11.135 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.754 -10.281 -9.532 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.971 -11.673 -10.316 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.552 -11.871 -9.523 1.00 0.00 H new ATOM 255 N LYS A 18 6.803 -11.624 -13.534 1.00 0.00 N ATOM 256 CA LYS A 18 7.477 -11.288 -14.777 1.00 0.00 C ATOM 257 C LYS A 18 7.302 -12.453 -15.713 1.00 0.00 C ATOM 258 O LYS A 18 7.252 -12.288 -16.930 1.00 0.00 O ATOM 259 CB LYS A 18 8.988 -11.047 -14.611 1.00 0.00 C ATOM 260 CG LYS A 18 9.309 -9.626 -14.163 1.00 0.00 C ATOM 261 CD LYS A 18 8.247 -9.054 -13.234 1.00 0.00 C ATOM 262 CE LYS A 18 8.777 -7.924 -12.366 1.00 0.00 C ATOM 263 NZ LYS A 18 9.257 -6.806 -13.208 1.00 0.00 N ATOM 0 H LYS A 18 7.415 -11.733 -12.726 1.00 0.00 H new ATOM 0 HA LYS A 18 7.039 -10.362 -15.149 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.387 -11.753 -13.882 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.490 -11.248 -15.557 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.274 -9.618 -13.656 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.404 -8.985 -15.039 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.409 -8.689 -13.828 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.863 -9.849 -12.595 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.992 -7.572 -11.697 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.590 -8.290 -11.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.473 -5.986 -12.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.116 -7.098 -13.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.520 -6.547 -13.895 1.00 0.00 H new ATOM 277 N TYR A 19 7.208 -13.661 -15.145 1.00 0.00 N ATOM 278 CA TYR A 19 7.057 -14.838 -15.952 1.00 0.00 C ATOM 279 C TYR A 19 5.647 -14.873 -16.460 1.00 0.00 C ATOM 280 O TYR A 19 5.408 -15.090 -17.640 1.00 0.00 O ATOM 281 CB TYR A 19 7.307 -16.116 -15.180 1.00 0.00 C ATOM 282 CG TYR A 19 6.595 -17.286 -15.727 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.026 -17.888 -16.887 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.489 -17.780 -15.088 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.358 -18.969 -17.393 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.822 -18.860 -15.595 1.00 0.00 C ATOM 287 CZ TYR A 19 5.256 -19.456 -16.748 1.00 0.00 C ATOM 288 OH TYR A 19 4.568 -20.571 -17.270 1.00 0.00 O ATOM 0 H TYR A 19 7.235 -13.830 -14.139 1.00 0.00 H new ATOM 0 HA TYR A 19 7.791 -14.786 -16.756 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.377 -16.323 -15.173 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.004 -15.969 -14.143 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.896 -17.505 -17.400 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.142 -17.313 -14.178 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.702 -19.438 -18.303 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.951 -19.244 -15.085 1.00 0.00 H new ATOM 0 HH TYR A 19 3.605 -20.457 -17.128 1.00 0.00 H new ATOM 298 N LYS A 20 4.686 -14.678 -15.559 1.00 0.00 N ATOM 299 CA LYS A 20 3.303 -14.699 -15.955 1.00 0.00 C ATOM 300 C LYS A 20 3.123 -13.637 -16.983 1.00 0.00 C ATOM 301 O LYS A 20 2.387 -13.808 -17.944 1.00 0.00 O ATOM 302 CB LYS A 20 2.355 -14.399 -14.805 1.00 0.00 C ATOM 303 CG LYS A 20 2.502 -15.389 -13.675 1.00 0.00 C ATOM 304 CD LYS A 20 2.033 -16.797 -14.060 1.00 0.00 C ATOM 305 CE LYS A 20 0.593 -17.070 -13.637 1.00 0.00 C ATOM 306 NZ LYS A 20 0.217 -18.465 -13.958 1.00 0.00 N ATOM 0 H LYS A 20 4.848 -14.507 -14.567 1.00 0.00 H new ATOM 0 HA LYS A 20 3.069 -15.698 -16.323 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.545 -13.393 -14.432 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.328 -14.415 -15.169 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.547 -15.430 -13.366 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.929 -15.041 -12.815 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.121 -16.923 -15.139 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.690 -17.534 -13.598 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.482 -16.894 -12.567 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.079 -16.379 -14.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.766 -18.636 -13.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.304 -18.621 -14.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.848 -19.120 -13.453 1.00 0.00 H new ATOM 320 N SER A 21 3.808 -12.511 -16.794 1.00 0.00 N ATOM 321 CA SER A 21 3.698 -11.415 -17.748 1.00 0.00 C ATOM 322 C SER A 21 4.282 -11.894 -19.057 1.00 0.00 C ATOM 323 O SER A 21 3.892 -11.440 -20.127 1.00 0.00 O ATOM 324 CB SER A 21 4.467 -10.150 -17.319 1.00 0.00 C ATOM 325 OG SER A 21 3.888 -9.602 -16.143 1.00 0.00 O ATOM 0 H SER A 21 4.432 -12.337 -16.006 1.00 0.00 H new ATOM 0 HA SER A 21 2.645 -11.143 -17.821 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.514 -10.395 -17.138 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.446 -9.413 -18.122 1.00 0.00 H new ATOM 0 HG SER A 21 4.097 -10.177 -15.377 1.00 0.00 H new ATOM 331 N CYS A 22 5.245 -12.832 -18.977 1.00 0.00 N ATOM 332 CA CYS A 22 5.870 -13.352 -20.179 1.00 0.00 C ATOM 333 C CYS A 22 4.856 -14.221 -20.880 1.00 0.00 C ATOM 334 O CYS A 22 4.761 -14.219 -22.102 1.00 0.00 O ATOM 335 CB CYS A 22 7.112 -14.215 -19.887 1.00 0.00 C ATOM 336 SG CYS A 22 8.102 -14.503 -21.388 1.00 0.00 S ATOM 0 H CYS A 22 5.593 -13.230 -18.105 1.00 0.00 H new ATOM 0 HA CYS A 22 6.193 -12.504 -20.782 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.728 -13.723 -19.134 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.800 -15.172 -19.468 1.00 0.00 H new ATOM 341 N GLN A 23 4.078 -14.987 -20.098 1.00 0.00 N ATOM 342 CA GLN A 23 3.082 -15.860 -20.689 1.00 0.00 C ATOM 343 C GLN A 23 1.970 -14.990 -21.226 1.00 0.00 C ATOM 344 O GLN A 23 1.226 -15.396 -22.117 1.00 0.00 O ATOM 345 CB GLN A 23 2.465 -16.858 -19.682 1.00 0.00 C ATOM 346 CG GLN A 23 3.242 -18.178 -19.615 1.00 0.00 C ATOM 347 CD GLN A 23 2.375 -19.206 -18.904 1.00 0.00 C ATOM 348 OE1 GLN A 23 2.243 -19.186 -17.685 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.764 -20.128 -19.687 1.00 0.00 N ATOM 0 H GLN A 23 4.125 -15.012 -19.079 1.00 0.00 H new ATOM 0 HA GLN A 23 3.576 -16.446 -21.464 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.442 -16.403 -18.692 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.432 -17.062 -19.964 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.494 -18.522 -20.618 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.182 -18.039 -19.081 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.900 -20.110 -20.698 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.168 -20.840 -19.266 1.00 0.00 H new ATOM 358 N MET A 24 1.842 -13.763 -20.682 1.00 0.00 N ATOM 359 CA MET A 24 0.803 -12.871 -21.139 1.00 0.00 C ATOM 360 C MET A 24 1.322 -12.170 -22.348 1.00 0.00 C ATOM 361 O MET A 24 0.563 -11.586 -23.119 1.00 0.00 O ATOM 362 CB MET A 24 0.428 -11.816 -20.114 1.00 0.00 C ATOM 363 CG MET A 24 -0.260 -12.409 -18.899 1.00 0.00 C ATOM 364 SD MET A 24 -1.946 -12.992 -19.252 1.00 0.00 S ATOM 365 CE MET A 24 -1.500 -14.753 -19.300 1.00 0.00 C ATOM 0 H MET A 24 2.439 -13.390 -19.944 1.00 0.00 H new ATOM 0 HA MET A 24 -0.089 -13.466 -21.336 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.326 -11.286 -19.797 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.229 -11.080 -20.578 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.335 -13.241 -18.521 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.299 -11.660 -18.108 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.068 -15.251 -20.086 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.434 -14.853 -19.504 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.731 -15.213 -18.339 1.00 0.00 H new ATOM 375 N SER A 25 2.643 -12.213 -22.533 1.00 0.00 N ATOM 376 CA SER A 25 3.238 -11.560 -23.675 1.00 0.00 C ATOM 377 C SER A 25 2.861 -12.348 -24.892 1.00 0.00 C ATOM 378 O SER A 25 2.432 -13.499 -24.802 1.00 0.00 O ATOM 379 CB SER A 25 4.774 -11.489 -23.616 1.00 0.00 C ATOM 380 OG SER A 25 5.185 -10.685 -22.517 1.00 0.00 O ATOM 0 H SER A 25 3.301 -12.686 -21.914 1.00 0.00 H new ATOM 0 HA SER A 25 2.870 -10.534 -23.694 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.189 -12.492 -23.518 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.162 -11.073 -24.546 1.00 0.00 H new ATOM 0 HG SER A 25 4.716 -10.974 -21.707 1.00 0.00 H new ATOM 386 N ASP A 26 3.031 -11.729 -26.069 1.00 0.00 N ATOM 387 CA ASP A 26 2.695 -12.394 -27.303 1.00 0.00 C ATOM 388 C ASP A 26 3.900 -13.174 -27.722 1.00 0.00 C ATOM 389 O ASP A 26 4.041 -13.542 -28.882 1.00 0.00 O ATOM 390 CB ASP A 26 2.357 -11.429 -28.428 1.00 0.00 C ATOM 391 CG ASP A 26 1.013 -10.748 -28.215 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.233 -11.234 -27.355 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.751 -9.731 -28.908 1.00 0.00 O ATOM 0 H ASP A 26 3.395 -10.782 -26.176 1.00 0.00 H new ATOM 0 HA ASP A 26 1.815 -13.013 -27.126 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.138 -10.673 -28.503 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.343 -11.968 -29.375 1.00 0.00 H new ATOM 398 N SER A 27 4.793 -13.441 -26.771 1.00 0.00 N ATOM 399 CA SER A 27 5.985 -14.185 -27.085 1.00 0.00 C ATOM 400 C SER A 27 5.658 -15.609 -26.860 1.00 0.00 C ATOM 401 O SER A 27 6.442 -16.499 -27.166 1.00 0.00 O ATOM 402 CB SER A 27 7.190 -13.824 -26.200 1.00 0.00 C ATOM 403 OG SER A 27 7.540 -12.457 -26.385 1.00 0.00 O ATOM 0 H SER A 27 4.706 -13.154 -25.796 1.00 0.00 H new ATOM 0 HA SER A 27 6.273 -13.955 -28.111 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.950 -14.008 -25.153 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.038 -14.462 -26.449 1.00 0.00 H new ATOM 0 HG SER A 27 8.307 -12.236 -25.816 1.00 0.00 H new ATOM 409 N CYS A 28 4.468 -15.852 -26.309 1.00 0.00 N ATOM 410 CA CYS A 28 4.048 -17.177 -26.050 1.00 0.00 C ATOM 411 C CYS A 28 3.348 -17.658 -27.301 1.00 0.00 C ATOM 412 O CYS A 28 2.123 -17.738 -27.350 1.00 0.00 O ATOM 413 CB CYS A 28 3.067 -17.260 -24.875 1.00 0.00 C ATOM 414 SG CYS A 28 3.779 -18.169 -23.469 1.00 0.00 S ATOM 0 H CYS A 28 3.798 -15.131 -26.043 1.00 0.00 H new ATOM 0 HA CYS A 28 4.914 -17.784 -25.788 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.793 -16.254 -24.557 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.150 -17.752 -25.200 1.00 0.00 H new ATOM 419 N HIS A 29 4.142 -17.989 -28.351 1.00 0.00 N ATOM 420 CA HIS A 29 3.552 -18.446 -29.596 1.00 0.00 C ATOM 421 C HIS A 29 3.420 -19.938 -29.517 1.00 0.00 C ATOM 422 O HIS A 29 2.490 -20.517 -30.076 1.00 0.00 O ATOM 423 CB HIS A 29 4.410 -18.126 -30.833 1.00 0.00 C ATOM 424 CG HIS A 29 5.043 -16.774 -30.787 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.400 -15.679 -31.359 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.233 -16.394 -30.248 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.228 -14.670 -31.147 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.341 -15.050 -30.484 1.00 0.00 N ATOM 0 H HIS A 29 5.161 -17.944 -28.346 1.00 0.00 H new ATOM 0 HA HIS A 29 2.598 -17.932 -29.712 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.191 -18.881 -30.929 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.787 -18.197 -31.725 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.947 -17.024 -29.738 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.036 -13.657 -31.468 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.117 -14.448 -30.210 1.00 0.00 H new ATOM 436 N ASP A 30 4.361 -20.599 -28.813 1.00 0.00 N ATOM 437 CA ASP A 30 4.302 -22.029 -28.712 1.00 0.00 C ATOM 438 C ASP A 30 4.585 -22.391 -27.284 1.00 0.00 C ATOM 439 O ASP A 30 4.915 -21.538 -26.463 1.00 0.00 O ATOM 440 CB ASP A 30 5.338 -22.746 -29.604 1.00 0.00 C ATOM 441 CG ASP A 30 4.784 -24.033 -30.204 1.00 0.00 C ATOM 442 OD1 ASP A 30 3.888 -24.646 -29.564 1.00 0.00 O ATOM 443 OD2 ASP A 30 5.252 -24.418 -31.307 1.00 0.00 O ATOM 0 H ASP A 30 5.142 -20.159 -28.326 1.00 0.00 H new ATOM 0 HA ASP A 30 3.314 -22.348 -29.045 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.650 -22.077 -30.406 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.227 -22.974 -29.015 1.00 0.00 H new ATOM 448 N GLU A 31 4.459 -23.692 -26.970 1.00 0.00 N ATOM 449 CA GLU A 31 4.702 -24.152 -25.619 1.00 0.00 C ATOM 450 C GLU A 31 6.169 -23.971 -25.332 1.00 0.00 C ATOM 451 O GLU A 31 6.549 -23.634 -24.230 1.00 0.00 O ATOM 452 CB GLU A 31 4.362 -25.638 -25.412 1.00 0.00 C ATOM 453 CG GLU A 31 2.849 -25.910 -25.479 1.00 0.00 C ATOM 454 CD GLU A 31 2.624 -27.411 -25.345 1.00 0.00 C ATOM 455 OE1 GLU A 31 3.630 -28.167 -25.391 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.443 -27.819 -25.191 1.00 0.00 O ATOM 0 H GLU A 31 4.194 -24.422 -27.631 1.00 0.00 H new ATOM 0 HA GLU A 31 4.061 -23.574 -24.953 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.869 -26.233 -26.172 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.744 -25.964 -24.445 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.332 -25.376 -24.681 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.440 -25.548 -26.422 1.00 0.00 H new ATOM 463 N GLN A 32 7.022 -24.209 -26.350 1.00 0.00 N ATOM 464 CA GLN A 32 8.452 -24.062 -26.158 1.00 0.00 C ATOM 465 C GLN A 32 8.726 -22.618 -25.843 1.00 0.00 C ATOM 466 O GLN A 32 9.513 -22.304 -24.961 1.00 0.00 O ATOM 467 CB GLN A 32 9.254 -24.425 -27.398 1.00 0.00 C ATOM 468 CG GLN A 32 10.763 -24.358 -27.160 1.00 0.00 C ATOM 469 CD GLN A 32 11.468 -24.813 -28.428 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.831 -25.221 -29.395 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.821 -24.746 -28.425 1.00 0.00 N ATOM 0 H GLN A 32 6.740 -24.497 -27.287 1.00 0.00 H new ATOM 0 HA GLN A 32 8.752 -24.736 -25.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.984 -25.431 -27.719 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.987 -23.749 -28.210 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.062 -23.342 -26.903 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.043 -24.994 -26.321 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.313 -24.401 -27.601 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.348 -25.041 -29.247 1.00 0.00 H new ATOM 480 N SER A 33 8.072 -21.707 -26.579 1.00 0.00 N ATOM 481 CA SER A 33 8.284 -20.288 -26.342 1.00 0.00 C ATOM 482 C SER A 33 7.816 -19.988 -24.938 1.00 0.00 C ATOM 483 O SER A 33 8.454 -19.238 -24.206 1.00 0.00 O ATOM 484 CB SER A 33 7.497 -19.386 -27.303 1.00 0.00 C ATOM 485 OG SER A 33 7.919 -19.612 -28.641 1.00 0.00 O ATOM 0 H SER A 33 7.410 -21.928 -27.323 1.00 0.00 H new ATOM 0 HA SER A 33 9.343 -20.081 -26.496 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.430 -19.587 -27.211 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.648 -18.340 -27.038 1.00 0.00 H new ATOM 0 HG SER A 33 7.410 -19.033 -29.247 1.00 0.00 H new ATOM 491 N CYS A 34 6.673 -20.580 -24.543 1.00 0.00 N ATOM 492 CA CYS A 34 6.153 -20.351 -23.206 1.00 0.00 C ATOM 493 C CYS A 34 7.125 -20.974 -22.231 1.00 0.00 C ATOM 494 O CYS A 34 7.350 -20.453 -21.143 1.00 0.00 O ATOM 495 CB CYS A 34 4.765 -20.985 -22.972 1.00 0.00 C ATOM 496 SG CYS A 34 3.477 -20.114 -23.914 1.00 0.00 S ATOM 0 H CYS A 34 6.112 -21.204 -25.124 1.00 0.00 H new ATOM 0 HA CYS A 34 6.041 -19.275 -23.070 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.787 -22.034 -23.266 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.524 -20.957 -21.909 1.00 0.00 H new ATOM 501 N HIS A 35 7.713 -22.122 -22.617 1.00 0.00 N ATOM 502 CA HIS A 35 8.657 -22.793 -21.748 1.00 0.00 C ATOM 503 C HIS A 35 9.836 -21.878 -21.559 1.00 0.00 C ATOM 504 O HIS A 35 10.406 -21.812 -20.490 1.00 0.00 O ATOM 505 CB HIS A 35 9.175 -24.111 -22.322 1.00 0.00 C ATOM 506 CG HIS A 35 10.220 -24.758 -21.474 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.894 -25.249 -20.212 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.536 -24.967 -21.735 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.030 -25.741 -19.752 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.045 -25.596 -20.629 1.00 0.00 N ATOM 0 H HIS A 35 7.546 -22.585 -23.510 1.00 0.00 H new ATOM 0 HA HIS A 35 8.141 -23.022 -20.816 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.339 -24.799 -22.443 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.585 -23.930 -23.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.072 -24.693 -22.632 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.135 -26.207 -18.783 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.010 -25.898 -20.494 1.00 0.00 H new ATOM 518 N GLN A 36 10.221 -21.153 -22.628 1.00 0.00 N ATOM 519 CA GLN A 36 11.356 -20.248 -22.535 1.00 0.00 C ATOM 520 C GLN A 36 11.045 -19.238 -21.475 1.00 0.00 C ATOM 521 O GLN A 36 11.910 -18.836 -20.722 1.00 0.00 O ATOM 522 CB GLN A 36 11.629 -19.490 -23.829 1.00 0.00 C ATOM 523 CG GLN A 36 12.173 -20.392 -24.929 1.00 0.00 C ATOM 524 CD GLN A 36 13.672 -20.517 -24.742 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.443 -19.724 -25.272 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.101 -21.537 -23.965 1.00 0.00 N ATOM 0 H GLN A 36 9.767 -21.182 -23.541 1.00 0.00 H new ATOM 0 HA GLN A 36 12.238 -20.848 -22.312 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.708 -19.019 -24.172 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.343 -18.689 -23.634 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.701 -21.374 -24.884 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.946 -19.974 -25.910 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.426 -22.175 -23.542 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.099 -21.669 -23.801 1.00 0.00 H new ATOM 535 N CYS A 37 9.784 -18.810 -21.412 1.00 0.00 N ATOM 536 CA CYS A 37 9.391 -17.825 -20.412 1.00 0.00 C ATOM 537 C CYS A 37 9.597 -18.444 -19.065 1.00 0.00 C ATOM 538 O CYS A 37 10.045 -17.792 -18.127 1.00 0.00 O ATOM 539 CB CYS A 37 7.919 -17.419 -20.509 1.00 0.00 C ATOM 540 SG CYS A 37 7.604 -16.381 -21.974 1.00 0.00 S ATOM 0 H CYS A 37 9.034 -19.123 -22.028 1.00 0.00 H new ATOM 0 HA CYS A 37 9.993 -16.931 -20.575 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.297 -18.313 -20.555 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.631 -16.876 -19.609 1.00 0.00 H new ATOM 545 N HIS A 38 9.266 -19.723 -18.955 1.00 0.00 N ATOM 546 CA HIS A 38 9.408 -20.417 -17.692 1.00 0.00 C ATOM 547 C HIS A 38 10.871 -20.589 -17.430 1.00 0.00 C ATOM 548 O HIS A 38 11.329 -20.483 -16.302 1.00 0.00 O ATOM 549 CB HIS A 38 8.767 -21.795 -17.699 1.00 0.00 C ATOM 550 CG HIS A 38 8.796 -22.451 -16.376 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.675 -22.410 -15.551 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.803 -23.123 -15.776 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.045 -23.064 -14.472 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.316 -23.515 -14.555 1.00 0.00 N ATOM 0 H HIS A 38 8.901 -20.292 -19.719 1.00 0.00 H new ATOM 0 HA HIS A 38 8.908 -19.825 -16.926 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.733 -21.707 -18.032 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.283 -22.426 -18.423 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.788 -23.312 -16.175 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.405 -23.223 -13.616 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.818 -24.047 -13.844 1.00 0.00 H new ATOM 562 N VAL A 39 11.620 -20.870 -18.476 1.00 0.00 N ATOM 563 CA VAL A 39 13.038 -21.053 -18.334 1.00 0.00 C ATOM 564 C VAL A 39 13.625 -19.733 -17.917 1.00 0.00 C ATOM 565 O VAL A 39 14.553 -19.678 -17.113 1.00 0.00 O ATOM 566 CB VAL A 39 13.692 -21.484 -19.600 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.202 -21.397 -19.416 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.215 -22.896 -19.916 1.00 0.00 C ATOM 0 H VAL A 39 11.267 -20.975 -19.427 1.00 0.00 H new ATOM 0 HA VAL A 39 13.210 -21.838 -17.597 1.00 0.00 H new ATOM 0 HB VAL A 39 13.429 -20.844 -20.442 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.699 -21.709 -20.334 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.482 -20.369 -19.183 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.507 -22.050 -18.598 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.679 -23.238 -20.841 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.493 -23.565 -19.101 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.131 -22.896 -20.032 1.00 0.00 H new ATOM 578 N LYS A 40 13.086 -18.634 -18.471 1.00 0.00 N ATOM 579 CA LYS A 40 13.591 -17.323 -18.119 1.00 0.00 C ATOM 580 C LYS A 40 13.290 -17.129 -16.675 1.00 0.00 C ATOM 581 O LYS A 40 14.067 -16.548 -15.943 1.00 0.00 O ATOM 582 CB LYS A 40 12.932 -16.178 -18.905 1.00 0.00 C ATOM 583 CG LYS A 40 13.413 -16.110 -20.353 1.00 0.00 C ATOM 584 CD LYS A 40 12.285 -15.768 -21.326 1.00 0.00 C ATOM 585 CE LYS A 40 12.691 -14.701 -22.339 1.00 0.00 C ATOM 586 NZ LYS A 40 11.556 -14.382 -23.234 1.00 0.00 N ATOM 0 H LYS A 40 12.321 -18.638 -19.146 1.00 0.00 H new ATOM 0 HA LYS A 40 14.655 -17.290 -18.354 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.850 -16.308 -18.891 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.146 -15.231 -18.410 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.201 -15.361 -20.437 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.852 -17.068 -20.632 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.980 -16.670 -21.856 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.418 -15.420 -20.764 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.016 -13.800 -21.818 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.539 -15.052 -22.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.847 -13.655 -23.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.264 -15.240 -23.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.758 -14.027 -22.670 1.00 0.00 H new ATOM 600 N HIS A 41 12.123 -17.623 -16.249 1.00 0.00 N ATOM 601 CA HIS A 41 11.733 -17.507 -14.869 1.00 0.00 C ATOM 602 C HIS A 41 12.712 -18.298 -14.057 1.00 0.00 C ATOM 603 O HIS A 41 13.143 -17.871 -13.003 1.00 0.00 O ATOM 604 CB HIS A 41 10.352 -18.073 -14.599 1.00 0.00 C ATOM 605 CG HIS A 41 9.985 -18.093 -13.146 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.483 -17.103 -12.365 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.155 -19.256 -12.400 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.335 -17.647 -11.118 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.749 -18.926 -11.188 1.00 0.00 N flip ATOM 0 H HIS A 41 11.448 -18.100 -16.846 1.00 0.00 H new ATOM 0 HA HIS A 41 11.718 -16.448 -14.611 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.614 -17.484 -15.143 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.302 -19.088 -14.992 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.533 -20.210 -12.736 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.956 -17.144 -10.241 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.749 -19.567 -10.395 1.00 0.00 H new ATOM 617 N THR A 42 13.070 -19.486 -14.557 1.00 0.00 N ATOM 618 CA THR A 42 13.991 -20.333 -13.852 1.00 0.00 C ATOM 619 C THR A 42 15.305 -19.583 -13.696 1.00 0.00 C ATOM 620 O THR A 42 15.882 -19.553 -12.621 1.00 0.00 O ATOM 621 CB THR A 42 14.266 -21.627 -14.586 1.00 0.00 C ATOM 622 OG1 THR A 42 13.087 -22.428 -14.616 1.00 0.00 O ATOM 623 CG2 THR A 42 15.385 -22.366 -13.878 1.00 0.00 C ATOM 0 H THR A 42 12.730 -19.865 -15.441 1.00 0.00 H new ATOM 0 HA THR A 42 13.545 -20.584 -12.889 1.00 0.00 H new ATOM 0 HB THR A 42 14.565 -21.413 -15.612 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.389 -21.963 -15.123 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.591 -23.301 -14.400 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.283 -21.748 -13.873 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.087 -22.581 -12.852 1.00 0.00 H new ATOM 631 N ASP A 43 15.786 -18.963 -14.786 1.00 0.00 N ATOM 632 CA ASP A 43 17.052 -18.231 -14.718 1.00 0.00 C ATOM 633 C ASP A 43 16.835 -16.972 -13.892 1.00 0.00 C ATOM 634 O ASP A 43 17.728 -16.523 -13.177 1.00 0.00 O ATOM 635 CB ASP A 43 17.572 -17.799 -16.099 1.00 0.00 C ATOM 636 CG ASP A 43 18.063 -18.985 -16.921 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.284 -20.070 -16.321 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.220 -18.819 -18.158 1.00 0.00 O ATOM 0 H ASP A 43 15.330 -18.955 -15.698 1.00 0.00 H new ATOM 0 HA ASP A 43 17.789 -18.901 -14.276 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.778 -17.286 -16.641 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.385 -17.084 -15.973 1.00 0.00 H new ATOM 643 N CYS A 44 15.636 -16.390 -13.991 1.00 0.00 N ATOM 644 CA CYS A 44 15.336 -15.165 -13.248 1.00 0.00 C ATOM 645 C CYS A 44 15.333 -15.515 -11.807 1.00 0.00 C ATOM 646 O CYS A 44 15.793 -14.754 -10.967 1.00 0.00 O ATOM 647 CB CYS A 44 13.944 -14.571 -13.592 1.00 0.00 C ATOM 648 SG CYS A 44 13.713 -12.908 -12.864 1.00 0.00 S ATOM 0 H CYS A 44 14.871 -16.740 -14.567 1.00 0.00 H new ATOM 0 HA CYS A 44 16.086 -14.419 -13.510 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.832 -14.512 -14.675 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.164 -15.239 -13.227 1.00 0.00 H new ATOM 653 N VAL A 45 14.811 -16.684 -11.503 1.00 0.00 N ATOM 654 CA VAL A 45 14.732 -17.117 -10.149 1.00 0.00 C ATOM 655 C VAL A 45 16.098 -17.542 -9.715 1.00 0.00 C ATOM 656 O VAL A 45 16.504 -17.286 -8.615 1.00 0.00 O ATOM 657 CB VAL A 45 13.806 -18.285 -9.980 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.332 -19.170 -8.837 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.398 -17.744 -9.718 1.00 0.00 C ATOM 0 H VAL A 45 14.438 -17.343 -12.186 1.00 0.00 H new ATOM 0 HA VAL A 45 14.348 -16.290 -9.552 1.00 0.00 H new ATOM 0 HB VAL A 45 13.762 -18.906 -10.875 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.668 -20.024 -8.703 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.333 -19.524 -9.082 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.368 -18.590 -7.915 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.706 -18.577 -9.592 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.404 -17.137 -8.813 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.080 -17.133 -10.563 1.00 0.00 H new ATOM 669 N ASN A 46 16.815 -18.192 -10.587 1.00 0.00 N ATOM 670 CA ASN A 46 18.133 -18.667 -10.245 1.00 0.00 C ATOM 671 C ASN A 46 19.026 -17.486 -9.945 1.00 0.00 C ATOM 672 O ASN A 46 19.936 -17.583 -9.130 1.00 0.00 O ATOM 673 CB ASN A 46 18.770 -19.444 -11.367 1.00 0.00 C ATOM 674 CG ASN A 46 18.312 -20.887 -11.395 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.125 -21.513 -10.356 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.126 -21.433 -12.614 1.00 0.00 N ATOM 0 H ASN A 46 16.514 -18.407 -11.538 1.00 0.00 H new ATOM 0 HA ASN A 46 18.023 -19.323 -9.382 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.529 -18.969 -12.318 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.854 -19.411 -11.260 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.818 -22.402 -12.697 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.293 -20.877 -13.453 1.00 0.00 H new ATOM 683 N THR A 47 18.787 -16.362 -10.598 1.00 0.00 N ATOM 684 CA THR A 47 19.634 -15.206 -10.372 1.00 0.00 C ATOM 685 C THR A 47 19.034 -14.368 -9.267 1.00 0.00 C ATOM 686 O THR A 47 19.732 -13.949 -8.345 1.00 0.00 O ATOM 687 CB THR A 47 19.767 -14.324 -11.589 1.00 0.00 C ATOM 688 OG1 THR A 47 20.297 -15.075 -12.678 1.00 0.00 O ATOM 689 CG2 THR A 47 20.695 -13.154 -11.250 1.00 0.00 C ATOM 0 H THR A 47 18.034 -16.226 -11.272 1.00 0.00 H new ATOM 0 HA THR A 47 20.623 -15.585 -10.116 1.00 0.00 H new ATOM 0 HB THR A 47 18.788 -13.942 -11.879 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.602 -15.666 -13.037 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.800 -12.508 -12.122 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.273 -12.582 -10.424 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.674 -13.538 -10.963 1.00 0.00 H new ATOM 697 N GLY A 48 17.730 -14.111 -9.347 1.00 0.00 N ATOM 698 CA GLY A 48 17.086 -13.276 -8.350 1.00 0.00 C ATOM 699 C GLY A 48 16.997 -14.027 -7.028 1.00 0.00 C ATOM 700 O GLY A 48 17.202 -13.443 -5.966 1.00 0.00 O ATOM 0 H GLY A 48 17.113 -14.464 -10.079 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.649 -12.352 -8.217 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.088 -12.995 -8.687 1.00 0.00 H new ATOM 704 N CYS A 49 16.686 -15.340 -7.074 1.00 0.00 N ATOM 705 CA CYS A 49 16.544 -16.087 -5.829 1.00 0.00 C ATOM 706 C CYS A 49 16.994 -17.515 -6.071 1.00 0.00 C ATOM 707 O CYS A 49 16.193 -18.450 -6.081 1.00 0.00 O ATOM 708 CB CYS A 49 15.086 -16.128 -5.333 1.00 0.00 C ATOM 709 SG CYS A 49 13.913 -15.983 -6.718 1.00 0.00 S ATOM 0 H CYS A 49 16.536 -15.878 -7.928 1.00 0.00 H new ATOM 0 HA CYS A 49 17.149 -15.588 -5.072 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.907 -17.061 -4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.918 -15.317 -4.624 1.00 0.00 H new ATOM 714 N PRO A 50 18.287 -17.677 -6.258 1.00 0.00 N ATOM 715 CA PRO A 50 18.894 -18.993 -6.496 1.00 0.00 C ATOM 716 C PRO A 50 18.428 -20.026 -5.507 1.00 0.00 C ATOM 717 O PRO A 50 18.469 -19.732 -4.280 1.00 0.00 O ATOM 718 CB PRO A 50 20.419 -18.743 -6.337 1.00 0.00 C ATOM 719 CG PRO A 50 20.538 -17.304 -5.841 1.00 0.00 C ATOM 720 CD PRO A 50 19.265 -16.613 -6.274 1.00 0.00 C ATOM 721 OXT PRO A 50 18.024 -21.134 -5.954 1.00 0.00 O ATOM 0 HA PRO A 50 18.619 -19.386 -7.475 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.861 -19.442 -5.627 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.941 -18.878 -7.284 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.651 -17.272 -4.757 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.413 -16.814 -6.268 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.993 -15.807 -5.593 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.364 -16.172 -7.266 1.00 0.00 H new TER 729 PRO A 50