USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 338 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 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 38 GLN : amide:sc= -1.09 K(o=-1.1,f=-5.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 18:sc= 0.564 USER MOD Single : A 14 THR OG1 : rot 105:sc= -0.562 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 107:sc= 1.08 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.87! C(o=-8!,f=-4.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.179 USER MOD Single : A 22 TYR OH : rot 150:sc= -0.0779 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.11 F(o=-2.9!,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 36:sc= 0.0584 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.533 23.524 -3.490 1.00 0.00 N ATOM 2 CA GLY A 1 -7.872 24.225 -4.577 1.00 0.00 C ATOM 3 C GLY A 1 -6.674 23.428 -5.095 1.00 0.00 C ATOM 4 O GLY A 1 -5.716 23.192 -4.360 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.342 24.085 -3.156 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.869 22.599 -3.827 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.862 23.385 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.579 24.394 -5.389 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.540 25.205 -4.234 1.00 0.00 H new ATOM 8 N SER A 2 -6.766 23.035 -6.357 1.00 0.00 N ATOM 9 CA SER A 2 -5.702 22.268 -6.982 1.00 0.00 C ATOM 10 C SER A 2 -5.573 20.902 -6.305 1.00 0.00 C ATOM 11 O SER A 2 -5.152 20.814 -5.153 1.00 0.00 O ATOM 12 CB SER A 2 -4.371 23.020 -6.917 1.00 0.00 C ATOM 13 OG SER A 2 -4.422 24.257 -7.622 1.00 0.00 O ATOM 0 H SER A 2 -7.561 23.234 -6.964 1.00 0.00 H new ATOM 0 HA SER A 2 -5.957 22.123 -8.032 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.111 23.207 -5.875 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.581 22.396 -7.336 1.00 0.00 H new ATOM 0 HG SER A 2 -3.554 24.707 -7.555 1.00 0.00 H new ATOM 19 N SER A 3 -5.943 19.871 -7.050 1.00 0.00 N ATOM 20 CA SER A 3 -5.875 18.514 -6.536 1.00 0.00 C ATOM 21 C SER A 3 -5.505 17.546 -7.662 1.00 0.00 C ATOM 22 O SER A 3 -4.506 16.834 -7.571 1.00 0.00 O ATOM 23 CB SER A 3 -7.200 18.100 -5.894 1.00 0.00 C ATOM 24 OG SER A 3 -7.105 18.023 -4.475 1.00 0.00 O ATOM 0 H SER A 3 -6.291 19.948 -8.006 1.00 0.00 H new ATOM 0 HA SER A 3 -5.104 18.479 -5.767 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.975 18.817 -6.167 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.508 17.132 -6.290 1.00 0.00 H new ATOM 0 HG SER A 3 -7.972 17.757 -4.103 1.00 0.00 H new ATOM 30 N GLY A 4 -6.331 17.551 -8.698 1.00 0.00 N ATOM 31 CA GLY A 4 -6.104 16.682 -9.840 1.00 0.00 C ATOM 32 C GLY A 4 -6.219 15.209 -9.441 1.00 0.00 C ATOM 33 O GLY A 4 -5.356 14.683 -8.742 1.00 0.00 O ATOM 0 H GLY A 4 -7.158 18.143 -8.770 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.828 16.908 -10.623 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.115 16.873 -10.256 1.00 0.00 H new ATOM 37 N SER A 5 -7.294 14.587 -9.903 1.00 0.00 N ATOM 38 CA SER A 5 -7.534 13.186 -9.603 1.00 0.00 C ATOM 39 C SER A 5 -6.927 12.305 -10.697 1.00 0.00 C ATOM 40 O SER A 5 -7.389 12.319 -11.837 1.00 0.00 O ATOM 41 CB SER A 5 -9.031 12.901 -9.461 1.00 0.00 C ATOM 42 OG SER A 5 -9.292 11.892 -8.489 1.00 0.00 O ATOM 0 H SER A 5 -8.008 15.028 -10.483 1.00 0.00 H new ATOM 0 HA SER A 5 -7.056 12.954 -8.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.550 13.818 -9.180 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.434 12.589 -10.425 1.00 0.00 H new ATOM 0 HG SER A 5 -10.258 11.740 -8.427 1.00 0.00 H new ATOM 48 N SER A 6 -5.903 11.559 -10.311 1.00 0.00 N ATOM 49 CA SER A 6 -5.228 10.674 -11.245 1.00 0.00 C ATOM 50 C SER A 6 -4.561 9.524 -10.488 1.00 0.00 C ATOM 51 O SER A 6 -3.711 9.753 -9.628 1.00 0.00 O ATOM 52 CB SER A 6 -4.192 11.434 -12.075 1.00 0.00 C ATOM 53 OG SER A 6 -4.799 12.213 -13.103 1.00 0.00 O ATOM 0 H SER A 6 -5.524 11.549 -9.364 1.00 0.00 H new ATOM 0 HA SER A 6 -5.973 10.267 -11.929 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.611 12.085 -11.422 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.494 10.725 -12.521 1.00 0.00 H new ATOM 0 HG SER A 6 -5.749 12.340 -12.899 1.00 0.00 H new ATOM 59 N GLY A 7 -4.970 8.312 -10.834 1.00 0.00 N ATOM 60 CA GLY A 7 -4.423 7.127 -10.197 1.00 0.00 C ATOM 61 C GLY A 7 -5.539 6.188 -9.734 1.00 0.00 C ATOM 62 O GLY A 7 -6.648 6.633 -9.442 1.00 0.00 O ATOM 0 H GLY A 7 -5.674 8.126 -11.548 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.769 6.604 -10.895 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.811 7.418 -9.344 1.00 0.00 H new ATOM 66 N ARG A 8 -5.206 4.907 -9.680 1.00 0.00 N ATOM 67 CA ARG A 8 -6.167 3.902 -9.257 1.00 0.00 C ATOM 68 C ARG A 8 -5.539 2.974 -8.214 1.00 0.00 C ATOM 69 O ARG A 8 -4.778 2.072 -8.560 1.00 0.00 O ATOM 70 CB ARG A 8 -6.652 3.069 -10.444 1.00 0.00 C ATOM 71 CG ARG A 8 -6.496 3.842 -11.756 1.00 0.00 C ATOM 72 CD ARG A 8 -7.483 5.009 -11.825 1.00 0.00 C ATOM 73 NE ARG A 8 -8.323 4.891 -13.038 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.952 5.921 -13.619 1.00 0.00 C ATOM 75 NH1 ARG A 8 -8.841 7.152 -13.102 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.693 5.720 -14.717 1.00 0.00 N ATOM 0 H ARG A 8 -4.285 4.542 -9.922 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.020 4.422 -8.821 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.086 2.139 -10.496 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.698 2.798 -10.300 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.476 4.218 -11.842 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.661 3.171 -12.599 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.113 5.016 -10.936 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.941 5.954 -11.839 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.430 3.967 -13.458 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.277 7.305 -12.266 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.320 7.936 -13.545 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.778 4.783 -15.110 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.172 6.504 -15.160 1.00 0.00 H new ATOM 90 N TRP A 9 -5.882 3.228 -6.960 1.00 0.00 N ATOM 91 CA TRP A 9 -5.362 2.426 -5.865 1.00 0.00 C ATOM 92 C TRP A 9 -6.511 2.150 -4.894 1.00 0.00 C ATOM 93 O TRP A 9 -7.598 2.707 -5.038 1.00 0.00 O ATOM 94 CB TRP A 9 -4.170 3.116 -5.199 1.00 0.00 C ATOM 95 CG TRP A 9 -3.059 3.516 -6.173 1.00 0.00 C ATOM 96 CD1 TRP A 9 -3.138 4.353 -7.216 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.690 3.059 -6.150 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.926 4.469 -7.865 1.00 0.00 N ATOM 99 CE2 TRP A 9 -1.017 3.657 -7.196 1.00 0.00 C ATOM 100 CE3 TRP A 9 -1.042 2.170 -5.275 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.338 3.431 -7.465 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.312 1.954 -5.557 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.004 2.548 -6.606 1.00 0.00 C ATOM 0 H TRP A 9 -6.513 3.978 -6.677 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.980 1.473 -6.232 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.523 4.007 -4.680 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.754 2.450 -4.443 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.038 4.872 -7.512 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.732 5.044 -8.685 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.549 1.691 -4.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.842 3.912 -8.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.857 1.278 -4.914 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.051 2.330 -6.758 1.00 0.00 H new ATOM 114 N VAL A 10 -6.232 1.289 -3.926 1.00 0.00 N ATOM 115 CA VAL A 10 -7.229 0.932 -2.931 1.00 0.00 C ATOM 116 C VAL A 10 -6.532 0.624 -1.605 1.00 0.00 C ATOM 117 O VAL A 10 -5.660 -0.242 -1.544 1.00 0.00 O ATOM 118 CB VAL A 10 -8.084 -0.230 -3.441 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.282 0.282 -4.244 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.245 -1.206 -4.270 1.00 0.00 C ATOM 0 H VAL A 10 -5.330 0.828 -3.810 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.909 1.766 -2.755 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.467 -0.769 -2.575 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.873 -0.564 -4.595 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.900 0.918 -3.610 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.928 0.857 -5.100 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.877 -2.022 -4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.819 -0.683 -5.127 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.441 -1.608 -3.654 1.00 0.00 H new ATOM 130 N GLU A 11 -6.942 1.349 -0.575 1.00 0.00 N ATOM 131 CA GLU A 11 -6.368 1.165 0.747 1.00 0.00 C ATOM 132 C GLU A 11 -7.073 0.019 1.476 1.00 0.00 C ATOM 133 O GLU A 11 -8.301 -0.024 1.531 1.00 0.00 O ATOM 134 CB GLU A 11 -6.438 2.458 1.561 1.00 0.00 C ATOM 135 CG GLU A 11 -5.869 2.253 2.966 1.00 0.00 C ATOM 136 CD GLU A 11 -6.004 3.527 3.804 1.00 0.00 C ATOM 137 OE1 GLU A 11 -7.054 4.190 3.662 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.055 3.808 4.566 1.00 0.00 O ATOM 0 H GLU A 11 -7.666 2.066 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.316 0.905 0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.881 3.244 1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.473 2.793 1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.392 1.433 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.819 1.967 2.899 1.00 0.00 H new ATOM 145 N GLY A 12 -6.266 -0.881 2.019 1.00 0.00 N ATOM 146 CA GLY A 12 -6.797 -2.023 2.742 1.00 0.00 C ATOM 147 C GLY A 12 -5.945 -2.335 3.975 1.00 0.00 C ATOM 148 O GLY A 12 -5.510 -1.426 4.679 1.00 0.00 O ATOM 0 H GLY A 12 -5.248 -0.842 1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.824 -1.820 3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.825 -2.893 2.085 1.00 0.00 H new ATOM 152 N ILE A 13 -5.734 -3.624 4.197 1.00 0.00 N ATOM 153 CA ILE A 13 -4.943 -4.068 5.332 1.00 0.00 C ATOM 154 C ILE A 13 -4.221 -5.367 4.968 1.00 0.00 C ATOM 155 O ILE A 13 -4.617 -6.061 4.033 1.00 0.00 O ATOM 156 CB ILE A 13 -5.816 -4.180 6.583 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.314 -2.803 7.029 1.00 0.00 C ATOM 158 CG2 ILE A 13 -5.077 -4.912 7.705 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.146 -1.901 7.432 1.00 0.00 C ATOM 0 H ILE A 13 -6.097 -4.375 3.610 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.175 -3.332 5.572 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.694 -4.776 6.334 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.876 -2.336 6.220 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.999 -2.915 7.870 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.721 -4.978 8.582 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.813 -5.916 7.373 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.170 -4.365 7.961 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.528 -0.929 7.745 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.600 -2.359 8.257 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.476 -1.771 6.582 1.00 0.00 H new ATOM 171 N THR A 14 -3.174 -5.657 5.727 1.00 0.00 N ATOM 172 CA THR A 14 -2.393 -6.861 5.496 1.00 0.00 C ATOM 173 C THR A 14 -2.484 -7.795 6.704 1.00 0.00 C ATOM 174 O THR A 14 -3.316 -7.594 7.587 1.00 0.00 O ATOM 175 CB THR A 14 -0.962 -6.438 5.161 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.721 -5.321 6.012 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.836 -5.865 3.748 1.00 0.00 C ATOM 0 H THR A 14 -2.848 -5.079 6.502 1.00 0.00 H new ATOM 0 HA THR A 14 -2.784 -7.432 4.654 1.00 0.00 H new ATOM 0 HB THR A 14 -0.297 -7.295 5.265 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.136 -5.592 6.750 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.200 -5.581 3.562 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.142 -6.618 3.021 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.476 -4.988 3.653 1.00 0.00 H new ATOM 185 N SER A 15 -1.616 -8.796 6.704 1.00 0.00 N ATOM 186 CA SER A 15 -1.588 -9.763 7.789 1.00 0.00 C ATOM 187 C SER A 15 -1.667 -9.040 9.135 1.00 0.00 C ATOM 188 O SER A 15 -2.751 -8.875 9.692 1.00 0.00 O ATOM 189 CB SER A 15 -0.328 -10.627 7.724 1.00 0.00 C ATOM 190 OG SER A 15 -0.616 -11.962 7.316 1.00 0.00 O ATOM 0 H SER A 15 -0.927 -8.959 5.970 1.00 0.00 H new ATOM 0 HA SER A 15 -2.452 -10.420 7.685 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.382 -10.181 7.028 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.152 -10.643 8.703 1.00 0.00 H new ATOM 0 HG SER A 15 0.215 -12.481 7.285 1.00 0.00 H new ATOM 196 N GLU A 16 -0.505 -8.628 9.619 1.00 0.00 N ATOM 197 CA GLU A 16 -0.429 -7.927 10.889 1.00 0.00 C ATOM 198 C GLU A 16 -1.621 -6.981 11.046 1.00 0.00 C ATOM 199 O GLU A 16 -2.414 -7.125 11.975 1.00 0.00 O ATOM 200 CB GLU A 16 0.894 -7.168 11.018 1.00 0.00 C ATOM 201 CG GLU A 16 1.970 -8.047 11.657 1.00 0.00 C ATOM 202 CD GLU A 16 2.933 -7.209 12.501 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.466 -6.186 13.046 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.113 -7.612 12.583 1.00 0.00 O ATOM 0 H GLU A 16 0.392 -8.766 9.154 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.467 -8.664 11.691 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.226 -6.839 10.033 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.746 -6.272 11.621 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.500 -8.807 12.282 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.525 -8.572 10.879 1.00 0.00 H new ATOM 211 N GLY A 17 -1.711 -6.035 10.122 1.00 0.00 N ATOM 212 CA GLY A 17 -2.793 -5.066 10.146 1.00 0.00 C ATOM 213 C GLY A 17 -2.299 -3.682 9.720 1.00 0.00 C ATOM 214 O GLY A 17 -2.643 -2.678 10.342 1.00 0.00 O ATOM 0 H GLY A 17 -1.052 -5.919 9.352 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.592 -5.392 9.480 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.216 -5.012 11.149 1.00 0.00 H new ATOM 218 N TYR A 18 -1.501 -3.673 8.663 1.00 0.00 N ATOM 219 CA TYR A 18 -0.957 -2.429 8.146 1.00 0.00 C ATOM 220 C TYR A 18 -1.764 -1.935 6.944 1.00 0.00 C ATOM 221 O TYR A 18 -2.150 -2.725 6.084 1.00 0.00 O ATOM 222 CB TYR A 18 0.468 -2.749 7.692 1.00 0.00 C ATOM 223 CG TYR A 18 1.411 -3.141 8.832 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.701 -2.235 9.831 1.00 0.00 C ATOM 225 CD2 TYR A 18 1.972 -4.402 8.860 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.588 -2.605 10.904 1.00 0.00 C ATOM 227 CE2 TYR A 18 2.859 -4.772 9.932 1.00 0.00 C ATOM 228 CZ TYR A 18 3.123 -3.855 10.901 1.00 0.00 C ATOM 229 OH TYR A 18 3.961 -4.204 11.914 1.00 0.00 O ATOM 0 H TYR A 18 -1.218 -4.508 8.150 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.988 -1.650 8.908 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.433 -3.562 6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.878 -1.880 7.177 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.263 -1.248 9.809 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.745 -5.111 8.078 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.823 -1.906 11.693 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.305 -5.755 9.966 1.00 0.00 H new ATOM 0 HH TYR A 18 3.502 -4.824 12.519 1.00 0.00 H new ATOM 239 N HIS A 19 -1.994 -0.630 6.922 1.00 0.00 N ATOM 240 CA HIS A 19 -2.748 -0.021 5.839 1.00 0.00 C ATOM 241 C HIS A 19 -1.858 0.102 4.601 1.00 0.00 C ATOM 242 O HIS A 19 -1.089 1.054 4.477 1.00 0.00 O ATOM 243 CB HIS A 19 -3.342 1.319 6.278 1.00 0.00 C ATOM 244 CG HIS A 19 -4.151 1.244 7.551 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.062 0.395 8.615 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.189 2.115 7.832 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.995 0.729 9.497 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.696 1.795 9.014 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.672 0.022 7.637 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.592 -0.658 5.575 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.533 2.036 6.416 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.976 1.703 5.479 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.528 2.919 7.196 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.171 0.238 10.442 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.473 2.263 9.480 1.00 0.00 H new ATOM 256 N TYR A 20 -1.993 -0.874 3.715 1.00 0.00 N ATOM 257 CA TYR A 20 -1.211 -0.887 2.491 1.00 0.00 C ATOM 258 C TYR A 20 -2.031 -0.362 1.311 1.00 0.00 C ATOM 259 O TYR A 20 -3.225 -0.099 1.448 1.00 0.00 O ATOM 260 CB TYR A 20 -0.851 -2.352 2.235 1.00 0.00 C ATOM 261 CG TYR A 20 -1.958 -3.153 1.545 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.988 -3.691 2.290 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.925 -3.337 0.178 1.00 0.00 C ATOM 264 CE1 TYR A 20 -4.029 -4.444 1.640 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.967 -4.091 -0.472 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.967 -4.607 0.292 1.00 0.00 C ATOM 267 OH TYR A 20 -4.950 -5.319 -0.322 1.00 0.00 O ATOM 0 H TYR A 20 -2.633 -1.661 3.821 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.331 -0.252 2.592 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.049 -2.393 1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.611 -2.828 3.186 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.013 -3.547 3.360 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.119 -2.916 -0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.841 -4.870 2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.954 -4.243 -1.541 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.776 -5.353 -1.286 1.00 0.00 H new ATOM 277 N TYR A 21 -1.358 -0.226 0.178 1.00 0.00 N ATOM 278 CA TYR A 21 -2.010 0.262 -1.026 1.00 0.00 C ATOM 279 C TYR A 21 -1.690 -0.633 -2.224 1.00 0.00 C ATOM 280 O TYR A 21 -0.569 -1.120 -2.358 1.00 0.00 O ATOM 281 CB TYR A 21 -1.436 1.658 -1.279 1.00 0.00 C ATOM 282 CG TYR A 21 -1.619 2.628 -0.110 1.00 0.00 C ATOM 283 CD1 TYR A 21 -2.883 2.884 0.382 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.521 3.246 0.452 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.055 3.797 1.482 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.693 4.159 1.552 1.00 0.00 C ATOM 287 CZ TYR A 21 -1.952 4.390 2.013 1.00 0.00 C ATOM 288 OH TYR A 21 -2.115 5.252 3.052 1.00 0.00 O ATOM 0 H TYR A 21 -0.368 -0.445 0.068 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.093 0.271 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.372 1.568 -1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.911 2.080 -2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.742 2.400 -0.058 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.468 3.045 0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.038 4.006 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.158 4.649 2.001 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.241 5.599 3.330 1.00 0.00 H new ATOM 298 N TYR A 22 -2.696 -0.822 -3.066 1.00 0.00 N ATOM 299 CA TYR A 22 -2.537 -1.650 -4.249 1.00 0.00 C ATOM 300 C TYR A 22 -2.875 -0.865 -5.518 1.00 0.00 C ATOM 301 O TYR A 22 -3.418 0.236 -5.444 1.00 0.00 O ATOM 302 CB TYR A 22 -3.533 -2.802 -4.095 1.00 0.00 C ATOM 303 CG TYR A 22 -3.891 -3.494 -5.412 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.091 -4.507 -5.900 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.015 -3.105 -6.112 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.428 -5.158 -7.139 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.353 -3.756 -7.351 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.543 -4.751 -7.803 1.00 0.00 C ATOM 309 OH TYR A 22 -4.862 -5.366 -8.973 1.00 0.00 O ATOM 0 H TYR A 22 -3.625 -0.415 -2.952 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.508 -1.997 -4.339 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.116 -3.540 -3.410 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.446 -2.421 -3.637 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.212 -4.812 -5.352 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.641 -2.312 -5.730 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.810 -5.951 -7.532 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.230 -3.461 -7.909 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.834 -5.355 -9.094 1.00 0.00 H new ATOM 319 N ASP A 23 -2.539 -1.462 -6.652 1.00 0.00 N ATOM 320 CA ASP A 23 -2.800 -0.832 -7.935 1.00 0.00 C ATOM 321 C ASP A 23 -3.588 -1.798 -8.822 1.00 0.00 C ATOM 322 O ASP A 23 -3.175 -2.940 -9.021 1.00 0.00 O ATOM 323 CB ASP A 23 -1.495 -0.486 -8.655 1.00 0.00 C ATOM 324 CG ASP A 23 -1.164 1.006 -8.713 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.123 1.804 -8.631 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.040 1.316 -8.837 1.00 0.00 O ATOM 0 H ASP A 23 -2.088 -2.375 -6.709 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.364 0.083 -7.753 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.675 -1.006 -8.159 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.546 -0.871 -9.673 1.00 0.00 H new ATOM 331 N LEU A 24 -4.708 -1.306 -9.330 1.00 0.00 N ATOM 332 CA LEU A 24 -5.557 -2.111 -10.191 1.00 0.00 C ATOM 333 C LEU A 24 -5.126 -1.922 -11.647 1.00 0.00 C ATOM 334 O LEU A 24 -5.307 -2.816 -12.472 1.00 0.00 O ATOM 335 CB LEU A 24 -7.032 -1.791 -9.940 1.00 0.00 C ATOM 336 CG LEU A 24 -7.336 -0.378 -9.438 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.737 0.065 -9.862 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.138 -0.280 -7.924 1.00 0.00 C ATOM 0 H LEU A 24 -5.047 -0.359 -9.162 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.440 -3.169 -9.959 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.581 -1.951 -10.868 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.419 -2.505 -9.213 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.627 0.309 -9.901 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.927 1.073 -9.492 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.807 0.058 -10.950 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.476 -0.620 -9.447 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.361 0.734 -7.593 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.807 -0.980 -7.424 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.105 -0.524 -7.676 1.00 0.00 H new ATOM 350 N ILE A 25 -4.564 -0.753 -11.917 1.00 0.00 N ATOM 351 CA ILE A 25 -4.106 -0.436 -13.259 1.00 0.00 C ATOM 352 C ILE A 25 -3.511 -1.691 -13.900 1.00 0.00 C ATOM 353 O ILE A 25 -4.064 -2.222 -14.862 1.00 0.00 O ATOM 354 CB ILE A 25 -3.144 0.754 -13.229 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.840 2.008 -12.695 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.518 0.988 -14.605 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.408 2.305 -11.258 1.00 0.00 C ATOM 0 H ILE A 25 -4.415 -0.014 -11.230 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.943 -0.125 -13.884 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.331 0.519 -12.542 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.603 2.859 -13.333 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.921 1.872 -12.733 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.839 1.839 -14.556 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.965 0.099 -14.909 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.304 1.193 -15.332 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.917 3.201 -10.903 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.668 1.462 -10.618 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.330 2.464 -11.228 1.00 0.00 H new ATOM 369 N SER A 26 -2.392 -2.128 -13.342 1.00 0.00 N ATOM 370 CA SER A 26 -1.716 -3.311 -13.848 1.00 0.00 C ATOM 371 C SER A 26 -1.595 -4.359 -12.739 1.00 0.00 C ATOM 372 O SER A 26 -1.730 -5.555 -12.994 1.00 0.00 O ATOM 373 CB SER A 26 -0.333 -2.961 -14.400 1.00 0.00 C ATOM 374 OG SER A 26 -0.248 -3.181 -15.806 1.00 0.00 O ATOM 0 H SER A 26 -1.936 -1.684 -12.545 1.00 0.00 H new ATOM 0 HA SER A 26 -2.310 -3.722 -14.664 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.109 -1.917 -14.182 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.422 -3.561 -13.893 1.00 0.00 H new ATOM 0 HG SER A 26 0.649 -2.944 -16.120 1.00 0.00 H new ATOM 380 N GLY A 27 -1.343 -3.872 -11.533 1.00 0.00 N ATOM 381 CA GLY A 27 -1.203 -4.752 -10.385 1.00 0.00 C ATOM 382 C GLY A 27 0.073 -4.434 -9.604 1.00 0.00 C ATOM 383 O GLY A 27 0.891 -5.319 -9.356 1.00 0.00 O ATOM 0 H GLY A 27 -1.232 -2.879 -11.326 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.069 -4.645 -9.732 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.181 -5.790 -10.718 1.00 0.00 H new ATOM 387 N ALA A 28 0.205 -3.168 -9.238 1.00 0.00 N ATOM 388 CA ALA A 28 1.368 -2.722 -8.489 1.00 0.00 C ATOM 389 C ALA A 28 1.018 -2.657 -7.001 1.00 0.00 C ATOM 390 O ALA A 28 -0.153 -2.730 -6.632 1.00 0.00 O ATOM 391 CB ALA A 28 1.842 -1.374 -9.036 1.00 0.00 C ATOM 0 H ALA A 28 -0.474 -2.436 -9.446 1.00 0.00 H new ATOM 0 HA ALA A 28 2.191 -3.428 -8.603 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.714 -1.040 -8.474 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.107 -1.481 -10.088 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.043 -0.640 -8.936 1.00 0.00 H new ATOM 397 N SER A 29 2.054 -2.521 -6.187 1.00 0.00 N ATOM 398 CA SER A 29 1.871 -2.445 -4.748 1.00 0.00 C ATOM 399 C SER A 29 2.991 -1.613 -4.121 1.00 0.00 C ATOM 400 O SER A 29 4.129 -1.645 -4.587 1.00 0.00 O ATOM 401 CB SER A 29 1.833 -3.842 -4.124 1.00 0.00 C ATOM 402 OG SER A 29 3.117 -4.461 -4.123 1.00 0.00 O ATOM 0 H SER A 29 3.024 -2.461 -6.497 1.00 0.00 H new ATOM 0 HA SER A 29 0.914 -1.962 -4.549 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.463 -3.772 -3.101 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.130 -4.466 -4.675 1.00 0.00 H new ATOM 0 HG SER A 29 3.051 -5.350 -3.715 1.00 0.00 H new ATOM 408 N GLN A 30 2.630 -0.887 -3.073 1.00 0.00 N ATOM 409 CA GLN A 30 3.590 -0.048 -2.376 1.00 0.00 C ATOM 410 C GLN A 30 3.054 0.340 -0.997 1.00 0.00 C ATOM 411 O GLN A 30 1.843 0.438 -0.803 1.00 0.00 O ATOM 412 CB GLN A 30 3.932 1.194 -3.202 1.00 0.00 C ATOM 413 CG GLN A 30 4.445 2.323 -2.306 1.00 0.00 C ATOM 414 CD GLN A 30 5.142 3.406 -3.133 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.810 4.647 -2.788 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.928 3.132 -4.025 1.00 0.00 N flip ATOM 0 H GLN A 30 1.685 -0.863 -2.689 1.00 0.00 H new ATOM 0 HA GLN A 30 4.509 -0.617 -2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.688 0.943 -3.946 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.048 1.529 -3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.613 2.761 -1.754 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.139 1.920 -1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.138 2.157 -4.238 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.375 3.878 -4.558 1.00 0.00 H new ATOM 425 N TRP A 31 3.982 0.551 -0.075 1.00 0.00 N ATOM 426 CA TRP A 31 3.617 0.927 1.281 1.00 0.00 C ATOM 427 C TRP A 31 3.270 2.417 1.281 1.00 0.00 C ATOM 428 O TRP A 31 2.185 2.805 1.712 1.00 0.00 O ATOM 429 CB TRP A 31 4.733 0.572 2.266 1.00 0.00 C ATOM 430 CG TRP A 31 5.265 -0.854 2.117 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.530 -1.246 1.916 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.490 -2.071 2.166 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.627 -2.620 1.832 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.347 -3.137 1.989 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.110 -2.263 2.354 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.920 -4.471 1.982 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.699 -3.602 2.345 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.549 -4.687 2.168 1.00 0.00 C ATOM 0 H TRP A 31 4.985 0.469 -0.240 1.00 0.00 H new ATOM 0 HA TRP A 31 2.744 0.367 1.616 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.558 1.272 2.132 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.363 0.706 3.282 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.369 -0.571 1.830 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.481 -3.157 1.682 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.421 -1.443 2.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.611 -5.289 1.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.648 -3.805 2.485 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.154 -5.692 2.174 1.00 0.00 H new ATOM 449 N GLU A 32 4.212 3.211 0.794 1.00 0.00 N ATOM 450 CA GLU A 32 4.019 4.650 0.733 1.00 0.00 C ATOM 451 C GLU A 32 2.780 4.985 -0.100 1.00 0.00 C ATOM 452 O GLU A 32 2.212 4.111 -0.753 1.00 0.00 O ATOM 453 CB GLU A 32 5.261 5.347 0.172 1.00 0.00 C ATOM 454 CG GLU A 32 6.334 5.504 1.251 1.00 0.00 C ATOM 455 CD GLU A 32 7.731 5.569 0.629 1.00 0.00 C ATOM 456 OE1 GLU A 32 8.126 6.688 0.237 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.371 4.497 0.559 1.00 0.00 O ATOM 0 H GLU A 32 5.111 2.885 0.438 1.00 0.00 H new ATOM 0 HA GLU A 32 3.862 5.019 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.660 4.771 -0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.987 6.327 -0.219 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.146 6.410 1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.280 4.667 1.947 1.00 0.00 H new ATOM 464 N LYS A 33 2.397 6.253 -0.050 1.00 0.00 N ATOM 465 CA LYS A 33 1.236 6.713 -0.792 1.00 0.00 C ATOM 466 C LYS A 33 1.688 7.274 -2.142 1.00 0.00 C ATOM 467 O LYS A 33 2.597 8.100 -2.203 1.00 0.00 O ATOM 468 CB LYS A 33 0.425 7.705 0.044 1.00 0.00 C ATOM 469 CG LYS A 33 -1.073 7.559 -0.232 1.00 0.00 C ATOM 470 CD LYS A 33 -1.871 8.657 0.474 1.00 0.00 C ATOM 471 CE LYS A 33 -2.432 8.156 1.806 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.519 9.044 2.277 1.00 0.00 N ATOM 0 H LYS A 33 2.870 6.975 0.493 1.00 0.00 H new ATOM 0 HA LYS A 33 0.563 5.881 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.621 7.539 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.743 8.723 -0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.255 7.606 -1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.415 6.581 0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.231 9.522 0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.688 8.988 -0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.809 7.140 1.690 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.637 8.118 2.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.889 8.690 3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.149 10.007 2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.284 9.060 1.573 1.00 0.00 H new ATOM 486 N PRO A 34 1.015 6.789 -3.220 1.00 0.00 N ATOM 487 CA PRO A 34 1.338 7.233 -4.565 1.00 0.00 C ATOM 488 C PRO A 34 0.802 8.643 -4.821 1.00 0.00 C ATOM 489 O PRO A 34 -0.182 9.057 -4.211 1.00 0.00 O ATOM 490 CB PRO A 34 0.722 6.189 -5.482 1.00 0.00 C ATOM 491 CG PRO A 34 -0.313 5.456 -4.644 1.00 0.00 C ATOM 492 CD PRO A 34 -0.068 5.810 -3.187 1.00 0.00 C ATOM 0 HA PRO A 34 2.412 7.311 -4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.260 6.657 -6.351 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.480 5.501 -5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.321 5.745 -4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.233 4.379 -4.794 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.963 6.225 -2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.211 4.930 -2.607 1.00 0.00 H new ATOM 500 N GLU A 35 1.474 9.342 -5.724 1.00 0.00 N ATOM 501 CA GLU A 35 1.078 10.697 -6.068 1.00 0.00 C ATOM 502 C GLU A 35 -0.274 10.689 -6.785 1.00 0.00 C ATOM 503 O GLU A 35 -0.351 10.987 -7.976 1.00 0.00 O ATOM 504 CB GLU A 35 2.148 11.381 -6.923 1.00 0.00 C ATOM 505 CG GLU A 35 2.054 12.903 -6.804 1.00 0.00 C ATOM 506 CD GLU A 35 3.391 13.563 -7.146 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.929 13.230 -8.224 1.00 0.00 O ATOM 508 OE2 GLU A 35 3.845 14.386 -6.322 1.00 0.00 O ATOM 0 H GLU A 35 2.290 8.995 -6.228 1.00 0.00 H new ATOM 0 HA GLU A 35 0.975 11.270 -5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.137 11.048 -6.609 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.029 11.086 -7.966 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.278 13.276 -7.473 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.759 13.175 -5.790 1.00 0.00 H new ATOM 515 N GLY A 36 -1.306 10.346 -6.029 1.00 0.00 N ATOM 516 CA GLY A 36 -2.651 10.296 -6.576 1.00 0.00 C ATOM 517 C GLY A 36 -3.685 10.075 -5.471 1.00 0.00 C ATOM 518 O GLY A 36 -4.583 10.895 -5.283 1.00 0.00 O ATOM 0 H GLY A 36 -1.238 10.100 -5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.868 11.226 -7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.720 9.492 -7.309 1.00 0.00 H new ATOM 522 N PHE A 37 -3.526 8.963 -4.768 1.00 0.00 N ATOM 523 CA PHE A 37 -4.435 8.625 -3.686 1.00 0.00 C ATOM 524 C PHE A 37 -4.790 9.863 -2.861 1.00 0.00 C ATOM 525 O PHE A 37 -3.917 10.662 -2.526 1.00 0.00 O ATOM 526 CB PHE A 37 -3.708 7.620 -2.790 1.00 0.00 C ATOM 527 CG PHE A 37 -4.632 6.599 -2.123 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.330 5.715 -2.884 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.755 6.576 -0.769 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.188 4.767 -2.266 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.613 5.628 -0.150 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.311 4.744 -0.911 1.00 0.00 C ATOM 0 H PHE A 37 -2.781 8.285 -4.927 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.360 8.215 -4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.966 7.088 -3.385 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.166 8.164 -2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.232 5.734 -3.959 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.200 7.278 -0.164 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.742 4.065 -2.871 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.711 5.610 0.925 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.963 4.023 -0.440 1.00 0.00 H new ATOM 542 N GLN A 38 -6.074 9.983 -2.557 1.00 0.00 N ATOM 543 CA GLN A 38 -6.556 11.111 -1.778 1.00 0.00 C ATOM 544 C GLN A 38 -7.186 10.623 -0.472 1.00 0.00 C ATOM 545 O GLN A 38 -7.027 11.253 0.572 1.00 0.00 O ATOM 546 CB GLN A 38 -7.548 11.951 -2.585 1.00 0.00 C ATOM 547 CG GLN A 38 -8.816 11.154 -2.897 1.00 0.00 C ATOM 548 CD GLN A 38 -9.432 11.601 -4.224 1.00 0.00 C ATOM 549 OE1 GLN A 38 -10.170 12.569 -4.300 1.00 0.00 O ATOM 550 NE2 GLN A 38 -9.089 10.844 -5.263 1.00 0.00 N ATOM 0 H GLN A 38 -6.795 9.318 -2.836 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.706 11.748 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.808 12.850 -2.026 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.082 12.277 -3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.580 10.091 -2.941 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.540 11.286 -2.093 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.466 10.047 -5.130 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.449 11.061 -6.193 1.00 0.00 H new ATOM 559 N GLY A 39 -7.889 9.504 -0.573 1.00 0.00 N ATOM 560 CA GLY A 39 -8.543 8.923 0.587 1.00 0.00 C ATOM 561 C GLY A 39 -10.003 9.373 0.675 1.00 0.00 C ATOM 562 O GLY A 39 -10.394 10.044 1.628 1.00 0.00 O ATOM 0 H GLY A 39 -8.020 8.984 -1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.497 7.836 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -8.013 9.216 1.493 1.00 0.00 H new ATOM 566 N ASP A 40 -10.770 8.984 -0.334 1.00 0.00 N ATOM 567 CA ASP A 40 -12.178 9.338 -0.383 1.00 0.00 C ATOM 568 C ASP A 40 -12.316 10.862 -0.392 1.00 0.00 C ATOM 569 O ASP A 40 -11.994 11.524 0.594 1.00 0.00 O ATOM 570 CB ASP A 40 -12.924 8.803 0.841 1.00 0.00 C ATOM 571 CG ASP A 40 -13.360 7.340 0.744 1.00 0.00 C ATOM 572 OD1 ASP A 40 -13.128 6.749 -0.333 1.00 0.00 O ATOM 573 OD2 ASP A 40 -13.915 6.845 1.749 1.00 0.00 O ATOM 0 H ASP A 40 -10.442 8.427 -1.123 1.00 0.00 H new ATOM 0 HA ASP A 40 -12.605 8.899 -1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.285 8.919 1.716 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.807 9.419 1.007 1.00 0.00 H new ATOM 578 N LEU A 41 -12.795 11.374 -1.516 1.00 0.00 N ATOM 579 CA LEU A 41 -12.980 12.808 -1.666 1.00 0.00 C ATOM 580 C LEU A 41 -13.713 13.088 -2.979 1.00 0.00 C ATOM 581 O LEU A 41 -13.288 12.635 -4.041 1.00 0.00 O ATOM 582 CB LEU A 41 -11.641 13.536 -1.541 1.00 0.00 C ATOM 583 CG LEU A 41 -11.699 15.064 -1.611 1.00 0.00 C ATOM 584 CD1 LEU A 41 -12.339 15.647 -0.350 1.00 0.00 C ATOM 585 CD2 LEU A 41 -10.312 15.654 -1.875 1.00 0.00 C ATOM 0 H LEU A 41 -13.061 10.822 -2.332 1.00 0.00 H new ATOM 0 HA LEU A 41 -13.605 13.199 -0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -11.183 13.253 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -10.981 13.181 -2.333 1.00 0.00 H new ATOM 0 HG LEU A 41 -12.333 15.343 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -12.368 16.734 -0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.354 15.263 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -11.752 15.360 0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -10.381 16.741 -1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -9.635 15.367 -1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -9.930 15.275 -2.823 1.00 0.00 H new ATOM 597 N LYS A 42 -14.802 13.835 -2.865 1.00 0.00 N ATOM 598 CA LYS A 42 -15.598 14.181 -4.030 1.00 0.00 C ATOM 599 C LYS A 42 -16.536 13.020 -4.365 1.00 0.00 C ATOM 600 O LYS A 42 -17.755 13.157 -4.274 1.00 0.00 O ATOM 601 CB LYS A 42 -14.693 14.595 -5.192 1.00 0.00 C ATOM 602 CG LYS A 42 -15.361 15.672 -6.050 1.00 0.00 C ATOM 603 CD LYS A 42 -15.223 15.351 -7.540 1.00 0.00 C ATOM 604 CE LYS A 42 -14.988 16.623 -8.356 1.00 0.00 C ATOM 605 NZ LYS A 42 -16.272 17.301 -8.641 1.00 0.00 N ATOM 0 H LYS A 42 -15.151 14.210 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 42 -16.225 15.047 -3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.746 14.970 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.464 13.725 -5.807 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -16.416 15.749 -5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -14.909 16.641 -5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.394 14.659 -7.691 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -16.125 14.850 -7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -14.328 17.296 -7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -14.486 16.375 -9.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.094 18.163 -9.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -16.889 16.662 -9.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -16.736 17.555 -7.746 1.00 0.00 H new ATOM 619 N LYS A 43 -15.933 11.903 -4.744 1.00 0.00 N ATOM 620 CA LYS A 43 -16.700 10.720 -5.092 1.00 0.00 C ATOM 621 C LYS A 43 -17.763 11.092 -6.127 1.00 0.00 C ATOM 622 O LYS A 43 -18.911 11.359 -5.774 1.00 0.00 O ATOM 623 CB LYS A 43 -17.270 10.061 -3.835 1.00 0.00 C ATOM 624 CG LYS A 43 -16.483 8.800 -3.471 1.00 0.00 C ATOM 625 CD LYS A 43 -17.299 7.540 -3.766 1.00 0.00 C ATOM 626 CE LYS A 43 -16.517 6.576 -4.660 1.00 0.00 C ATOM 627 NZ LYS A 43 -17.331 5.379 -4.968 1.00 0.00 N ATOM 0 H LYS A 43 -14.922 11.793 -4.818 1.00 0.00 H new ATOM 0 HA LYS A 43 -16.055 9.971 -5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -17.238 10.766 -3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -18.317 9.806 -3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.550 8.774 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -16.216 8.826 -2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -17.559 7.044 -2.831 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -18.235 7.814 -4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.233 7.078 -5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.594 6.277 -4.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.785 4.735 -5.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -17.581 4.892 -4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -18.200 5.668 -5.462 1.00 0.00 H new ATOM 641 N THR A 44 -17.343 11.099 -7.384 1.00 0.00 N ATOM 642 CA THR A 44 -18.246 11.435 -8.472 1.00 0.00 C ATOM 643 C THR A 44 -18.866 10.167 -9.061 1.00 0.00 C ATOM 644 O THR A 44 -18.228 9.116 -9.093 1.00 0.00 O ATOM 645 CB THR A 44 -17.465 12.261 -9.496 1.00 0.00 C ATOM 646 OG1 THR A 44 -18.432 12.585 -10.491 1.00 0.00 O ATOM 647 CG2 THR A 44 -16.422 11.430 -10.246 1.00 0.00 C ATOM 0 H THR A 44 -16.390 10.878 -7.673 1.00 0.00 H new ATOM 0 HA THR A 44 -19.084 12.036 -8.119 1.00 0.00 H new ATOM 0 HB THR A 44 -16.972 13.092 -8.992 1.00 0.00 H new ATOM 0 HG1 THR A 44 -18.011 13.122 -11.194 1.00 0.00 H new ATOM 0 HG21 THR A 44 -15.897 12.064 -10.960 1.00 0.00 H new ATOM 0 HG22 THR A 44 -15.708 11.015 -9.535 1.00 0.00 H new ATOM 0 HG23 THR A 44 -16.918 10.618 -10.778 1.00 0.00 H new ATOM 655 N SER A 45 -20.103 10.307 -9.514 1.00 0.00 N ATOM 656 CA SER A 45 -20.817 9.185 -10.100 1.00 0.00 C ATOM 657 C SER A 45 -20.002 8.589 -11.250 1.00 0.00 C ATOM 658 O SER A 45 -19.589 9.307 -12.159 1.00 0.00 O ATOM 659 CB SER A 45 -22.201 9.611 -10.596 1.00 0.00 C ATOM 660 OG SER A 45 -22.136 10.759 -11.438 1.00 0.00 O ATOM 0 H SER A 45 -20.629 11.180 -9.487 1.00 0.00 H new ATOM 0 HA SER A 45 -20.954 8.427 -9.329 1.00 0.00 H new ATOM 0 HB2 SER A 45 -22.660 8.787 -11.142 1.00 0.00 H new ATOM 0 HB3 SER A 45 -22.843 9.824 -9.741 1.00 0.00 H new ATOM 0 HG SER A 45 -21.323 10.719 -11.983 1.00 0.00 H new ATOM 666 N GLY A 46 -19.795 7.283 -11.171 1.00 0.00 N ATOM 667 CA GLY A 46 -19.036 6.582 -12.193 1.00 0.00 C ATOM 668 C GLY A 46 -19.553 5.154 -12.377 1.00 0.00 C ATOM 669 O GLY A 46 -19.166 4.250 -11.637 1.00 0.00 O ATOM 0 H GLY A 46 -20.140 6.691 -10.415 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -19.105 7.122 -13.137 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.982 6.558 -11.916 1.00 0.00 H new ATOM 673 N PRO A 47 -20.441 4.990 -13.393 1.00 0.00 N ATOM 674 CA PRO A 47 -21.014 3.687 -13.683 1.00 0.00 C ATOM 675 C PRO A 47 -19.996 2.783 -14.381 1.00 0.00 C ATOM 676 O PRO A 47 -19.902 1.596 -14.074 1.00 0.00 O ATOM 677 CB PRO A 47 -22.237 3.976 -14.539 1.00 0.00 C ATOM 678 CG PRO A 47 -22.041 5.383 -15.083 1.00 0.00 C ATOM 679 CD PRO A 47 -20.922 6.037 -14.290 1.00 0.00 C ATOM 0 HA PRO A 47 -21.295 3.142 -12.782 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -22.326 3.253 -15.349 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -23.151 3.909 -13.949 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -21.789 5.351 -16.143 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -22.961 5.960 -14.991 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -20.127 6.392 -14.946 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -21.284 6.900 -13.732 1.00 0.00 H new ATOM 687 N SER A 48 -19.260 3.380 -15.307 1.00 0.00 N ATOM 688 CA SER A 48 -18.252 2.643 -16.051 1.00 0.00 C ATOM 689 C SER A 48 -17.535 3.578 -17.028 1.00 0.00 C ATOM 690 O SER A 48 -18.152 4.477 -17.597 1.00 0.00 O ATOM 691 CB SER A 48 -18.874 1.466 -16.804 1.00 0.00 C ATOM 692 OG SER A 48 -19.654 1.895 -17.917 1.00 0.00 O ATOM 0 H SER A 48 -19.341 4.365 -15.559 1.00 0.00 H new ATOM 0 HA SER A 48 -17.527 2.244 -15.341 1.00 0.00 H new ATOM 0 HB2 SER A 48 -18.084 0.800 -17.150 1.00 0.00 H new ATOM 0 HB3 SER A 48 -19.501 0.890 -16.123 1.00 0.00 H new ATOM 0 HG SER A 48 -20.032 1.114 -18.372 1.00 0.00 H new ATOM 698 N SER A 49 -16.243 3.334 -17.191 1.00 0.00 N ATOM 699 CA SER A 49 -15.436 4.143 -18.088 1.00 0.00 C ATOM 700 C SER A 49 -14.727 3.247 -19.105 1.00 0.00 C ATOM 701 O SER A 49 -13.956 2.365 -18.730 1.00 0.00 O ATOM 702 CB SER A 49 -14.415 4.975 -17.311 1.00 0.00 C ATOM 703 OG SER A 49 -13.757 5.926 -18.143 1.00 0.00 O ATOM 0 H SER A 49 -15.735 2.587 -16.717 1.00 0.00 H new ATOM 0 HA SER A 49 -16.097 4.830 -18.617 1.00 0.00 H new ATOM 0 HB2 SER A 49 -14.917 5.494 -16.494 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.675 4.313 -16.861 1.00 0.00 H new ATOM 0 HG SER A 49 -13.114 6.438 -17.609 1.00 0.00 H new ATOM 709 N GLY A 50 -15.013 3.503 -20.373 1.00 0.00 N ATOM 710 CA GLY A 50 -14.412 2.730 -21.447 1.00 0.00 C ATOM 711 C GLY A 50 -14.534 3.463 -22.784 1.00 0.00 C ATOM 712 O GLY A 50 -13.914 3.069 -23.771 1.00 0.00 O ATOM 0 H GLY A 50 -15.653 4.235 -20.681 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -13.361 2.546 -21.224 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -14.898 1.757 -21.516 1.00 0.00 H new TER 716 GLY A 50