USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -164:sc= 1.92 (180deg=1.39) USER MOD Single : A 2 THR OG1 : rot 29:sc= 0.415 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.915 K(o=0.91,f=-0.016) USER MOD Single : A 14 THR OG1 : rot 25:sc= 0.657 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 110:sc= -0.203 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0725) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -4.42! K(o=-4.4!,f=-0.92) USER MOD Single : A 44 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.083) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.691 -11.316 -11.062 1.00 0.00 N ATOM 2 CA ALA A 1 -2.944 -10.929 -12.279 1.00 0.00 C ATOM 3 C ALA A 1 -3.680 -9.824 -13.022 1.00 0.00 C ATOM 4 O ALA A 1 -4.870 -9.954 -13.312 1.00 0.00 O ATOM 5 CB ALA A 1 -2.744 -12.135 -13.184 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.068 -11.860 -10.431 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.021 -10.461 -10.571 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.509 -11.900 -11.328 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.965 -10.554 -11.981 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.193 -11.834 -14.075 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.181 -12.901 -12.651 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.715 -12.536 -13.476 1.00 0.00 H new ATOM 13 N THR A 2 -2.959 -8.743 -13.327 1.00 0.00 N ATOM 14 CA THR A 2 -3.510 -7.586 -14.041 1.00 0.00 C ATOM 15 C THR A 2 -4.836 -7.118 -13.442 1.00 0.00 C ATOM 16 O THR A 2 -5.791 -6.815 -14.162 1.00 0.00 O ATOM 17 CB THR A 2 -3.676 -7.859 -15.556 1.00 0.00 C ATOM 18 OG1 THR A 2 -4.272 -9.148 -15.782 1.00 0.00 O ATOM 19 CG2 THR A 2 -2.334 -7.785 -16.267 1.00 0.00 C ATOM 0 H THR A 2 -1.973 -8.644 -13.085 1.00 0.00 H new ATOM 0 HA THR A 2 -2.781 -6.785 -13.920 1.00 0.00 H new ATOM 0 HB THR A 2 -4.335 -7.091 -15.961 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.848 -9.380 -15.024 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.474 -7.980 -17.330 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.906 -6.791 -16.134 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.658 -8.530 -15.847 1.00 0.00 H new ATOM 27 N CYS A 3 -4.883 -7.054 -12.120 1.00 0.00 N ATOM 28 CA CYS A 3 -6.075 -6.615 -11.415 1.00 0.00 C ATOM 29 C CYS A 3 -6.112 -5.097 -11.379 1.00 0.00 C ATOM 30 O CYS A 3 -7.182 -4.488 -11.423 1.00 0.00 O ATOM 31 CB CYS A 3 -6.092 -7.174 -9.992 1.00 0.00 C ATOM 32 SG CYS A 3 -5.662 -8.941 -9.896 1.00 0.00 S ATOM 0 H CYS A 3 -4.103 -7.303 -11.511 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.955 -6.987 -11.941 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.393 -6.605 -9.379 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.084 -7.027 -9.565 1.00 0.00 H new ATOM 37 N ASP A 4 -4.926 -4.502 -11.303 1.00 0.00 N ATOM 38 CA ASP A 4 -4.793 -3.054 -11.267 1.00 0.00 C ATOM 39 C ASP A 4 -5.292 -2.453 -12.570 1.00 0.00 C ATOM 40 O ASP A 4 -4.922 -2.898 -13.660 1.00 0.00 O ATOM 41 CB ASP A 4 -3.331 -2.653 -11.033 1.00 0.00 C ATOM 42 CG ASP A 4 -3.145 -1.155 -10.836 1.00 0.00 C ATOM 43 OD1 ASP A 4 -4.151 -0.417 -10.782 1.00 0.00 O ATOM 44 OD2 ASP A 4 -1.979 -0.712 -10.724 1.00 0.00 O ATOM 0 H ASP A 4 -4.040 -5.006 -11.265 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.395 -2.672 -10.443 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.953 -3.178 -10.156 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.731 -2.979 -11.883 1.00 0.00 H new ATOM 49 N LEU A 5 -6.133 -1.446 -12.451 1.00 0.00 N ATOM 50 CA LEU A 5 -6.688 -0.773 -13.608 1.00 0.00 C ATOM 51 C LEU A 5 -5.732 0.307 -14.091 1.00 0.00 C ATOM 52 O LEU A 5 -5.862 0.810 -15.208 1.00 0.00 O ATOM 53 CB LEU A 5 -8.045 -0.163 -13.258 1.00 0.00 C ATOM 54 CG LEU A 5 -9.038 -1.131 -12.614 1.00 0.00 C ATOM 55 CD1 LEU A 5 -10.346 -0.426 -12.312 1.00 0.00 C ATOM 56 CD2 LEU A 5 -9.275 -2.336 -13.512 1.00 0.00 C ATOM 0 H LEU A 5 -6.450 -1.073 -11.556 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.827 -1.500 -14.408 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.886 0.676 -12.581 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.491 0.241 -14.167 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.612 -1.485 -11.675 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.041 -1.130 -11.854 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.163 0.402 -11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.775 -0.043 -13.238 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.985 -3.012 -13.034 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.678 -2.003 -14.468 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.332 -2.858 -13.677 1.00 0.00 H new ATOM 68 N ALA A 6 -4.780 0.658 -13.225 1.00 0.00 N ATOM 69 CA ALA A 6 -3.780 1.684 -13.510 1.00 0.00 C ATOM 70 C ALA A 6 -4.441 3.045 -13.690 1.00 0.00 C ATOM 71 O ALA A 6 -3.904 3.935 -14.346 1.00 0.00 O ATOM 72 CB ALA A 6 -2.948 1.315 -14.733 1.00 0.00 C ATOM 0 H ALA A 6 -4.682 0.235 -12.302 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.106 1.744 -12.656 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.212 2.097 -14.922 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.436 0.370 -14.553 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.601 1.214 -15.600 1.00 0.00 H new ATOM 78 N SER A 7 -5.608 3.203 -13.084 1.00 0.00 N ATOM 79 CA SER A 7 -6.353 4.449 -13.154 1.00 0.00 C ATOM 80 C SER A 7 -5.844 5.438 -12.107 1.00 0.00 C ATOM 81 O SER A 7 -6.618 5.975 -11.317 1.00 0.00 O ATOM 82 CB SER A 7 -7.842 4.176 -12.947 1.00 0.00 C ATOM 83 OG SER A 7 -8.292 3.134 -13.799 1.00 0.00 O ATOM 0 H SER A 7 -6.063 2.475 -12.533 1.00 0.00 H new ATOM 0 HA SER A 7 -6.207 4.890 -14.140 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.024 3.904 -11.907 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.412 5.084 -13.144 1.00 0.00 H new ATOM 0 HG SER A 7 -9.247 2.977 -13.647 1.00 0.00 H new ATOM 89 N PHE A 8 -4.537 5.668 -12.104 1.00 0.00 N ATOM 90 CA PHE A 8 -3.929 6.591 -11.158 1.00 0.00 C ATOM 91 C PHE A 8 -4.299 8.029 -11.502 1.00 0.00 C ATOM 92 O PHE A 8 -4.308 8.410 -12.679 1.00 0.00 O ATOM 93 CB PHE A 8 -2.402 6.404 -11.105 1.00 0.00 C ATOM 94 CG PHE A 8 -1.753 6.091 -12.431 1.00 0.00 C ATOM 95 CD1 PHE A 8 -1.830 6.975 -13.496 1.00 0.00 C ATOM 96 CD2 PHE A 8 -1.061 4.902 -12.605 1.00 0.00 C ATOM 97 CE1 PHE A 8 -1.232 6.680 -14.706 1.00 0.00 C ATOM 98 CE2 PHE A 8 -0.462 4.601 -13.813 1.00 0.00 C ATOM 99 CZ PHE A 8 -0.547 5.492 -14.864 1.00 0.00 C ATOM 0 H PHE A 8 -3.879 5.227 -12.747 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.320 6.370 -10.165 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.953 7.312 -10.703 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.173 5.599 -10.406 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.364 7.906 -13.378 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.989 4.202 -11.786 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.300 7.378 -15.527 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.072 3.670 -13.935 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.078 5.260 -15.809 1.00 0.00 H new ATOM 109 N SER A 9 -4.623 8.807 -10.469 1.00 0.00 N ATOM 110 CA SER A 9 -5.023 10.205 -10.620 1.00 0.00 C ATOM 111 C SER A 9 -6.404 10.320 -11.271 1.00 0.00 C ATOM 112 O SER A 9 -6.888 9.383 -11.909 1.00 0.00 O ATOM 113 CB SER A 9 -3.983 10.988 -11.428 1.00 0.00 C ATOM 114 OG SER A 9 -2.699 10.896 -10.831 1.00 0.00 O ATOM 0 H SER A 9 -4.615 8.484 -9.502 1.00 0.00 H new ATOM 0 HA SER A 9 -5.082 10.640 -9.622 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.943 10.602 -12.446 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.282 12.034 -11.495 1.00 0.00 H new ATOM 0 HG SER A 9 -2.052 11.402 -11.366 1.00 0.00 H new ATOM 120 N SER A 10 -7.042 11.469 -11.087 1.00 0.00 N ATOM 121 CA SER A 10 -8.365 11.711 -11.643 1.00 0.00 C ATOM 122 C SER A 10 -8.304 11.886 -13.161 1.00 0.00 C ATOM 123 O SER A 10 -8.343 13.007 -13.674 1.00 0.00 O ATOM 124 CB SER A 10 -8.993 12.942 -10.987 1.00 0.00 C ATOM 125 OG SER A 10 -9.078 12.776 -9.578 1.00 0.00 O ATOM 0 H SER A 10 -6.661 12.251 -10.554 1.00 0.00 H new ATOM 0 HA SER A 10 -8.987 10.841 -11.433 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.398 13.826 -11.218 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.988 13.111 -11.398 1.00 0.00 H new ATOM 0 HG SER A 10 -9.481 13.575 -9.178 1.00 0.00 H new ATOM 131 N GLN A 11 -8.207 10.766 -13.867 1.00 0.00 N ATOM 132 CA GLN A 11 -8.151 10.766 -15.321 1.00 0.00 C ATOM 133 C GLN A 11 -9.548 10.994 -15.895 1.00 0.00 C ATOM 134 O GLN A 11 -10.236 11.940 -15.512 1.00 0.00 O ATOM 135 CB GLN A 11 -7.576 9.443 -15.830 1.00 0.00 C ATOM 136 CG GLN A 11 -6.107 9.239 -15.503 1.00 0.00 C ATOM 137 CD GLN A 11 -5.586 7.911 -16.016 1.00 0.00 C ATOM 138 OE1 GLN A 11 -5.726 7.590 -17.196 1.00 0.00 O ATOM 139 NE2 GLN A 11 -4.974 7.135 -15.138 1.00 0.00 N ATOM 0 H GLN A 11 -8.165 9.837 -13.449 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.499 11.575 -15.650 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.150 8.621 -15.402 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.707 9.394 -16.911 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.523 10.050 -15.939 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.966 9.290 -14.423 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.879 7.438 -14.169 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.597 6.233 -15.430 1.00 0.00 H new ATOM 148 N TRP A 12 -9.977 10.125 -16.796 1.00 0.00 N ATOM 149 CA TRP A 12 -11.298 10.251 -17.385 1.00 0.00 C ATOM 150 C TRP A 12 -12.178 9.091 -16.959 1.00 0.00 C ATOM 151 O TRP A 12 -11.745 7.938 -16.986 1.00 0.00 O ATOM 152 CB TRP A 12 -11.215 10.315 -18.912 1.00 0.00 C ATOM 153 CG TRP A 12 -10.390 11.459 -19.412 1.00 0.00 C ATOM 154 CD1 TRP A 12 -9.032 11.500 -19.526 1.00 0.00 C ATOM 155 CD2 TRP A 12 -10.870 12.737 -19.842 1.00 0.00 C ATOM 156 NE1 TRP A 12 -8.637 12.720 -20.020 1.00 0.00 N ATOM 157 CE2 TRP A 12 -9.748 13.498 -20.219 1.00 0.00 C ATOM 158 CE3 TRP A 12 -12.140 13.309 -19.952 1.00 0.00 C ATOM 159 CZ2 TRP A 12 -9.860 14.802 -20.695 1.00 0.00 C ATOM 160 CZ3 TRP A 12 -12.249 14.603 -20.423 1.00 0.00 C ATOM 161 CH2 TRP A 12 -11.115 15.337 -20.790 1.00 0.00 C ATOM 0 H TRP A 12 -9.433 9.330 -17.133 1.00 0.00 H new ATOM 0 HA TRP A 12 -11.739 11.181 -17.027 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -10.794 9.382 -19.286 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.222 10.396 -19.321 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.364 10.692 -19.266 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.675 13.001 -20.208 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -13.021 12.749 -19.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.987 15.371 -20.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -13.226 15.056 -20.510 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.234 16.346 -21.156 1.00 0.00 H new ATOM 172 N VAL A 13 -13.412 9.413 -16.575 1.00 0.00 N ATOM 173 CA VAL A 13 -14.396 8.423 -16.139 1.00 0.00 C ATOM 174 C VAL A 13 -13.996 7.760 -14.817 1.00 0.00 C ATOM 175 O VAL A 13 -12.892 7.229 -14.683 1.00 0.00 O ATOM 176 CB VAL A 13 -14.617 7.336 -17.216 1.00 0.00 C ATOM 177 CG1 VAL A 13 -15.665 6.330 -16.769 1.00 0.00 C ATOM 178 CG2 VAL A 13 -15.012 7.970 -18.542 1.00 0.00 C ATOM 0 H VAL A 13 -13.759 10.372 -16.557 1.00 0.00 H new ATOM 0 HA VAL A 13 -15.329 8.964 -15.983 1.00 0.00 H new ATOM 0 HB VAL A 13 -13.677 6.802 -17.355 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -15.801 5.577 -17.545 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -15.337 5.847 -15.848 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -16.610 6.843 -16.592 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -15.163 7.190 -19.288 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -15.936 8.534 -18.415 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -14.220 8.641 -18.875 1.00 0.00 H new ATOM 188 N THR A 14 -14.919 7.794 -13.852 1.00 0.00 N ATOM 189 CA THR A 14 -14.721 7.205 -12.522 1.00 0.00 C ATOM 190 C THR A 14 -13.397 7.636 -11.886 1.00 0.00 C ATOM 191 O THR A 14 -12.408 6.899 -11.894 1.00 0.00 O ATOM 192 CB THR A 14 -14.825 5.666 -12.542 1.00 0.00 C ATOM 193 OG1 THR A 14 -14.027 5.115 -13.597 1.00 0.00 O ATOM 194 CG2 THR A 14 -16.271 5.223 -12.711 1.00 0.00 C ATOM 0 H THR A 14 -15.832 8.234 -13.971 1.00 0.00 H new ATOM 0 HA THR A 14 -15.533 7.591 -11.905 1.00 0.00 H new ATOM 0 HB THR A 14 -14.452 5.297 -11.587 1.00 0.00 H new ATOM 0 HG1 THR A 14 -13.305 5.739 -13.821 1.00 0.00 H new ATOM 0 HG21 THR A 14 -16.319 4.134 -12.722 1.00 0.00 H new ATOM 0 HG22 THR A 14 -16.868 5.604 -11.882 1.00 0.00 H new ATOM 0 HG23 THR A 14 -16.664 5.613 -13.650 1.00 0.00 H new ATOM 202 N PRO A 15 -13.367 8.855 -11.334 1.00 0.00 N ATOM 203 CA PRO A 15 -12.171 9.414 -10.702 1.00 0.00 C ATOM 204 C PRO A 15 -11.800 8.706 -9.403 1.00 0.00 C ATOM 205 O PRO A 15 -10.624 8.622 -9.045 1.00 0.00 O ATOM 206 CB PRO A 15 -12.548 10.873 -10.435 1.00 0.00 C ATOM 207 CG PRO A 15 -14.039 10.898 -10.402 1.00 0.00 C ATOM 208 CD PRO A 15 -14.508 9.783 -11.295 1.00 0.00 C ATOM 0 HA PRO A 15 -11.293 9.299 -11.338 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.128 11.221 -9.491 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.161 11.528 -11.216 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.406 10.760 -9.385 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -14.418 11.859 -10.750 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -15.401 9.301 -10.897 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -14.760 10.148 -12.291 1.00 0.00 H new ATOM 216 N ASN A 16 -12.800 8.199 -8.696 1.00 0.00 N ATOM 217 CA ASN A 16 -12.564 7.509 -7.435 1.00 0.00 C ATOM 218 C ASN A 16 -12.566 5.998 -7.628 1.00 0.00 C ATOM 219 O ASN A 16 -12.818 5.237 -6.692 1.00 0.00 O ATOM 220 CB ASN A 16 -13.614 7.917 -6.401 1.00 0.00 C ATOM 221 CG ASN A 16 -13.488 9.374 -6.003 1.00 0.00 C ATOM 222 OD1 ASN A 16 -12.480 9.787 -5.433 1.00 0.00 O ATOM 223 ND2 ASN A 16 -14.502 10.165 -6.307 1.00 0.00 N ATOM 0 H ASN A 16 -13.780 8.252 -8.973 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.580 7.800 -7.069 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -14.610 7.737 -6.806 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -13.512 7.290 -5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -14.465 11.156 -6.068 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -15.321 9.785 -6.780 1.00 0.00 H new ATOM 230 N ASP A 17 -12.253 5.565 -8.837 1.00 0.00 N ATOM 231 CA ASP A 17 -12.191 4.151 -9.147 1.00 0.00 C ATOM 232 C ASP A 17 -10.800 3.825 -9.655 1.00 0.00 C ATOM 233 O ASP A 17 -10.278 4.505 -10.540 1.00 0.00 O ATOM 234 CB ASP A 17 -13.253 3.770 -10.181 1.00 0.00 C ATOM 235 CG ASP A 17 -13.384 2.269 -10.356 1.00 0.00 C ATOM 236 OD1 ASP A 17 -12.453 1.637 -10.890 1.00 0.00 O ATOM 237 OD2 ASP A 17 -14.420 1.708 -9.940 1.00 0.00 O ATOM 0 H ASP A 17 -12.037 6.178 -9.623 1.00 0.00 H new ATOM 0 HA ASP A 17 -12.395 3.572 -8.246 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -14.215 4.182 -9.877 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.001 4.223 -11.140 1.00 0.00 H new ATOM 242 N SER A 18 -10.192 2.813 -9.070 1.00 0.00 N ATOM 243 CA SER A 18 -8.839 2.419 -9.434 1.00 0.00 C ATOM 244 C SER A 18 -8.486 1.040 -8.890 1.00 0.00 C ATOM 245 O SER A 18 -7.603 0.369 -9.429 1.00 0.00 O ATOM 246 CB SER A 18 -7.859 3.441 -8.889 1.00 0.00 C ATOM 247 OG SER A 18 -7.949 3.532 -7.478 1.00 0.00 O ATOM 0 H SER A 18 -10.613 2.243 -8.336 1.00 0.00 H new ATOM 0 HA SER A 18 -8.780 2.375 -10.522 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.844 3.165 -9.175 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.061 4.416 -9.333 1.00 0.00 H new ATOM 0 HG SER A 18 -7.141 3.152 -7.074 1.00 0.00 H new ATOM 253 N LEU A 19 -9.152 0.660 -7.792 1.00 0.00 N ATOM 254 CA LEU A 19 -8.923 -0.614 -7.097 1.00 0.00 C ATOM 255 C LEU A 19 -7.669 -0.528 -6.240 1.00 0.00 C ATOM 256 O LEU A 19 -7.624 -1.059 -5.131 1.00 0.00 O ATOM 257 CB LEU A 19 -8.823 -1.798 -8.065 1.00 0.00 C ATOM 258 CG LEU A 19 -10.076 -2.064 -8.895 1.00 0.00 C ATOM 259 CD1 LEU A 19 -9.869 -3.270 -9.794 1.00 0.00 C ATOM 260 CD2 LEU A 19 -11.282 -2.273 -7.993 1.00 0.00 C ATOM 0 H LEU A 19 -9.873 1.235 -7.356 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.788 -0.792 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.987 -1.623 -8.743 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.587 -2.696 -7.493 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.265 -1.193 -9.522 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.771 -3.447 -10.379 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.031 -3.083 -10.466 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.655 -4.147 -9.183 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.165 -2.461 -8.604 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.104 -3.127 -7.340 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.443 -1.381 -7.388 1.00 0.00 H new ATOM 272 N CYS A 20 -6.662 0.161 -6.751 1.00 0.00 N ATOM 273 CA CYS A 20 -5.413 0.335 -6.030 1.00 0.00 C ATOM 274 C CYS A 20 -4.580 1.468 -6.618 1.00 0.00 C ATOM 275 O CYS A 20 -3.918 2.186 -5.882 1.00 0.00 O ATOM 276 CB CYS A 20 -4.604 -0.965 -6.028 1.00 0.00 C ATOM 277 SG CYS A 20 -4.235 -1.616 -7.686 1.00 0.00 S ATOM 0 H CYS A 20 -6.686 0.610 -7.666 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.664 0.598 -5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.666 -0.795 -5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.154 -1.721 -5.467 1.00 0.00 H new ATOM 282 N ALA A 21 -4.593 1.615 -7.942 1.00 0.00 N ATOM 283 CA ALA A 21 -3.804 2.654 -8.610 1.00 0.00 C ATOM 284 C ALA A 21 -3.993 4.033 -7.975 1.00 0.00 C ATOM 285 O ALA A 21 -3.045 4.591 -7.418 1.00 0.00 O ATOM 286 CB ALA A 21 -4.144 2.706 -10.088 1.00 0.00 C ATOM 0 H ALA A 21 -5.139 1.030 -8.574 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.755 2.385 -8.488 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.550 3.482 -10.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.923 1.742 -10.546 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.204 2.931 -10.210 1.00 0.00 H new ATOM 292 N ALA A 22 -5.209 4.575 -8.031 1.00 0.00 N ATOM 293 CA ALA A 22 -5.487 5.882 -7.429 1.00 0.00 C ATOM 294 C ALA A 22 -5.652 5.751 -5.915 1.00 0.00 C ATOM 295 O ALA A 22 -6.625 6.223 -5.331 1.00 0.00 O ATOM 296 CB ALA A 22 -6.720 6.521 -8.054 1.00 0.00 C ATOM 0 H ALA A 22 -6.012 4.136 -8.482 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.636 6.534 -7.627 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.903 7.490 -7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.557 6.657 -9.123 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.584 5.874 -7.898 1.00 0.00 H new ATOM 302 N HIS A 23 -4.683 5.095 -5.300 1.00 0.00 N ATOM 303 CA HIS A 23 -4.661 4.863 -3.865 1.00 0.00 C ATOM 304 C HIS A 23 -3.229 4.566 -3.453 1.00 0.00 C ATOM 305 O HIS A 23 -2.704 5.139 -2.502 1.00 0.00 O ATOM 306 CB HIS A 23 -5.579 3.686 -3.501 1.00 0.00 C ATOM 307 CG HIS A 23 -5.632 3.372 -2.034 1.00 0.00 C ATOM 308 ND1 HIS A 23 -6.091 4.261 -1.089 1.00 0.00 N ATOM 309 CD2 HIS A 23 -5.296 2.248 -1.355 1.00 0.00 C ATOM 310 CE1 HIS A 23 -6.036 3.703 0.103 1.00 0.00 C ATOM 311 NE2 HIS A 23 -5.557 2.482 -0.028 1.00 0.00 N ATOM 0 H HIS A 23 -3.878 4.703 -5.789 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.024 5.745 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.588 3.907 -3.850 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.243 2.799 -4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.897 1.338 -1.779 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.333 4.168 1.031 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.405 1.819 0.732 1.00 0.00 H new ATOM 320 N CYS A 24 -2.604 3.678 -4.204 1.00 0.00 N ATOM 321 CA CYS A 24 -1.229 3.288 -3.968 1.00 0.00 C ATOM 322 C CYS A 24 -0.278 4.396 -4.389 1.00 0.00 C ATOM 323 O CYS A 24 0.566 4.832 -3.613 1.00 0.00 O ATOM 324 CB CYS A 24 -0.915 2.009 -4.749 1.00 0.00 C ATOM 325 SG CYS A 24 -1.927 0.585 -4.241 1.00 0.00 S ATOM 0 H CYS A 24 -3.038 3.206 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.096 3.105 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.069 2.194 -5.812 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.138 1.762 -4.618 1.00 0.00 H new ATOM 330 N LEU A 25 -0.424 4.845 -5.626 1.00 0.00 N ATOM 331 CA LEU A 25 0.431 5.892 -6.164 1.00 0.00 C ATOM 332 C LEU A 25 0.255 7.210 -5.418 1.00 0.00 C ATOM 333 O LEU A 25 1.238 7.871 -5.093 1.00 0.00 O ATOM 334 CB LEU A 25 0.170 6.087 -7.662 1.00 0.00 C ATOM 335 CG LEU A 25 0.736 4.992 -8.580 1.00 0.00 C ATOM 336 CD1 LEU A 25 2.192 4.712 -8.244 1.00 0.00 C ATOM 337 CD2 LEU A 25 -0.089 3.718 -8.490 1.00 0.00 C ATOM 0 H LEU A 25 -1.128 4.500 -6.278 1.00 0.00 H new ATOM 0 HA LEU A 25 1.463 5.571 -6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.907 6.149 -7.820 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.592 7.045 -7.965 1.00 0.00 H new ATOM 0 HG LEU A 25 0.681 5.354 -9.607 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.575 3.934 -8.905 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.778 5.622 -8.377 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.269 4.379 -7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.336 2.962 -9.150 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.080 3.350 -7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.115 3.927 -8.791 1.00 0.00 H new ATOM 349 N VAL A 26 -0.988 7.594 -5.150 1.00 0.00 N ATOM 350 CA VAL A 26 -1.262 8.847 -4.449 1.00 0.00 C ATOM 351 C VAL A 26 -0.641 8.858 -3.044 1.00 0.00 C ATOM 352 O VAL A 26 -0.154 9.893 -2.584 1.00 0.00 O ATOM 353 CB VAL A 26 -2.782 9.146 -4.369 1.00 0.00 C ATOM 354 CG1 VAL A 26 -3.518 8.112 -3.533 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.029 10.546 -3.828 1.00 0.00 C ATOM 0 H VAL A 26 -1.819 7.060 -5.405 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.795 9.638 -5.035 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.178 9.090 -5.383 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.579 8.358 -3.502 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.387 7.125 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.116 8.111 -2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.102 10.734 -3.781 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.601 10.631 -2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.561 11.278 -4.486 1.00 0.00 H new ATOM 365 N LYS A 27 -0.647 7.710 -2.369 1.00 0.00 N ATOM 366 CA LYS A 27 -0.073 7.610 -1.028 1.00 0.00 C ATOM 367 C LYS A 27 1.444 7.451 -1.086 1.00 0.00 C ATOM 368 O LYS A 27 2.145 7.730 -0.111 1.00 0.00 O ATOM 369 CB LYS A 27 -0.704 6.455 -0.248 1.00 0.00 C ATOM 370 CG LYS A 27 -2.136 6.728 0.190 1.00 0.00 C ATOM 371 CD LYS A 27 -2.220 7.958 1.082 1.00 0.00 C ATOM 372 CE LYS A 27 -3.652 8.255 1.502 1.00 0.00 C ATOM 373 NZ LYS A 27 -4.216 7.187 2.370 1.00 0.00 N ATOM 0 H LYS A 27 -1.041 6.840 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.295 8.540 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.687 5.557 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.096 6.247 0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.766 6.870 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.526 5.862 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.605 7.806 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.810 8.819 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.683 9.206 2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.274 8.365 0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.130 7.499 2.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.353 6.321 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.559 6.993 3.153 1.00 0.00 H new ATOM 387 N GLY A 28 1.946 7.011 -2.231 1.00 0.00 N ATOM 388 CA GLY A 28 3.375 6.837 -2.400 1.00 0.00 C ATOM 389 C GLY A 28 3.826 5.400 -2.225 1.00 0.00 C ATOM 390 O GLY A 28 4.882 5.142 -1.655 1.00 0.00 O ATOM 0 H GLY A 28 1.387 6.770 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.662 7.183 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.899 7.466 -1.680 1.00 0.00 H new ATOM 394 N TYR A 29 3.036 4.464 -2.734 1.00 0.00 N ATOM 395 CA TYR A 29 3.364 3.046 -2.655 1.00 0.00 C ATOM 396 C TYR A 29 3.539 2.479 -4.058 1.00 0.00 C ATOM 397 O TYR A 29 2.747 2.773 -4.952 1.00 0.00 O ATOM 398 CB TYR A 29 2.269 2.261 -1.921 1.00 0.00 C ATOM 399 CG TYR A 29 2.158 2.568 -0.442 1.00 0.00 C ATOM 400 CD1 TYR A 29 1.768 3.823 0.006 1.00 0.00 C ATOM 401 CD2 TYR A 29 2.445 1.595 0.506 1.00 0.00 C ATOM 402 CE1 TYR A 29 1.666 4.100 1.355 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.346 1.863 1.856 1.00 0.00 C ATOM 404 CZ TYR A 29 1.956 3.117 2.276 1.00 0.00 C ATOM 405 OH TYR A 29 1.854 3.389 3.621 1.00 0.00 O ATOM 0 H TYR A 29 2.156 4.663 -3.210 1.00 0.00 H new ATOM 0 HA TYR A 29 4.293 2.946 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.310 2.470 -2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.460 1.195 -2.044 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.540 4.596 -0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.751 0.611 0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.361 5.082 1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.573 1.094 2.580 1.00 0.00 H new ATOM 0 HH TYR A 29 2.092 2.589 4.135 1.00 0.00 H new ATOM 415 N ARG A 30 4.574 1.671 -4.249 1.00 0.00 N ATOM 416 CA ARG A 30 4.836 1.072 -5.554 1.00 0.00 C ATOM 417 C ARG A 30 4.036 -0.214 -5.710 1.00 0.00 C ATOM 418 O ARG A 30 3.773 -0.670 -6.823 1.00 0.00 O ATOM 419 CB ARG A 30 6.325 0.768 -5.735 1.00 0.00 C ATOM 420 CG ARG A 30 7.251 1.872 -5.250 1.00 0.00 C ATOM 421 CD ARG A 30 8.695 1.625 -5.671 1.00 0.00 C ATOM 422 NE ARG A 30 9.096 0.225 -5.510 1.00 0.00 N ATOM 423 CZ ARG A 30 9.179 -0.416 -4.339 1.00 0.00 C ATOM 424 NH1 ARG A 30 9.000 0.235 -3.192 1.00 0.00 N ATOM 425 NH2 ARG A 30 9.465 -1.708 -4.318 1.00 0.00 N ATOM 0 H ARG A 30 5.243 1.416 -3.523 1.00 0.00 H new ATOM 0 HA ARG A 30 4.532 1.789 -6.317 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.564 -0.152 -5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.521 0.583 -6.791 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.915 2.829 -5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.196 1.942 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.821 1.918 -6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.356 2.259 -5.080 1.00 0.00 H new ATOM 0 HE ARG A 30 9.329 -0.300 -6.353 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.797 1.235 -3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.066 -0.266 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.621 -2.210 -5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.530 -2.202 -3.428 1.00 0.00 H new ATOM 439 N GLY A 31 3.676 -0.802 -4.578 1.00 0.00 N ATOM 440 CA GLY A 31 2.928 -2.042 -4.574 1.00 0.00 C ATOM 441 C GLY A 31 1.569 -1.944 -5.238 1.00 0.00 C ATOM 442 O GLY A 31 0.948 -0.880 -5.267 1.00 0.00 O ATOM 0 H GLY A 31 3.892 -0.436 -3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.514 -2.809 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.795 -2.371 -3.543 1.00 0.00 H new ATOM 446 N GLY A 32 1.123 -3.069 -5.765 1.00 0.00 N ATOM 447 CA GLY A 32 -0.159 -3.153 -6.430 1.00 0.00 C ATOM 448 C GLY A 32 -0.474 -4.588 -6.797 1.00 0.00 C ATOM 449 O GLY A 32 -1.128 -4.858 -7.804 1.00 0.00 O ATOM 0 H GLY A 32 1.640 -3.948 -5.743 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.939 -2.758 -5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.150 -2.535 -7.328 1.00 0.00 H new ATOM 453 N TYR A 33 0.012 -5.509 -5.974 1.00 0.00 N ATOM 454 CA TYR A 33 -0.188 -6.935 -6.192 1.00 0.00 C ATOM 455 C TYR A 33 -1.620 -7.341 -5.874 1.00 0.00 C ATOM 456 O TYR A 33 -2.249 -6.775 -4.982 1.00 0.00 O ATOM 457 CB TYR A 33 0.801 -7.749 -5.340 1.00 0.00 C ATOM 458 CG TYR A 33 0.645 -7.565 -3.839 1.00 0.00 C ATOM 459 CD1 TYR A 33 -0.381 -8.194 -3.140 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.522 -6.759 -3.122 1.00 0.00 C ATOM 461 CE1 TYR A 33 -0.529 -8.023 -1.779 1.00 0.00 C ATOM 462 CE2 TYR A 33 1.380 -6.586 -1.759 1.00 0.00 C ATOM 463 CZ TYR A 33 0.354 -7.220 -1.094 1.00 0.00 C ATOM 464 OH TYR A 33 0.208 -7.050 0.265 1.00 0.00 O ATOM 0 H TYR A 33 0.554 -5.289 -5.139 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.003 -7.147 -7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.680 -8.806 -5.578 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.817 -7.473 -5.623 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.074 -8.828 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.328 -6.260 -3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.333 -8.517 -1.254 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.070 -5.956 -1.217 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.193 -7.855 0.654 1.00 0.00 H new ATOM 474 N CYS A 34 -2.130 -8.325 -6.592 1.00 0.00 N ATOM 475 CA CYS A 34 -3.481 -8.803 -6.357 1.00 0.00 C ATOM 476 C CYS A 34 -3.532 -9.593 -5.057 1.00 0.00 C ATOM 477 O CYS A 34 -2.647 -10.409 -4.785 1.00 0.00 O ATOM 478 CB CYS A 34 -3.947 -9.688 -7.512 1.00 0.00 C ATOM 479 SG CYS A 34 -3.776 -8.924 -9.155 1.00 0.00 S ATOM 0 H CYS A 34 -1.632 -8.807 -7.340 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.144 -7.941 -6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.378 -10.617 -7.495 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.993 -9.952 -7.354 1.00 0.00 H new ATOM 484 N LYS A 35 -4.562 -9.360 -4.262 1.00 0.00 N ATOM 485 CA LYS A 35 -4.726 -10.064 -3.003 1.00 0.00 C ATOM 486 C LYS A 35 -6.206 -10.330 -2.813 1.00 0.00 C ATOM 487 O LYS A 35 -7.001 -9.389 -2.761 1.00 0.00 O ATOM 488 CB LYS A 35 -4.156 -9.235 -1.845 1.00 0.00 C ATOM 489 CG LYS A 35 -3.692 -10.060 -0.649 1.00 0.00 C ATOM 490 CD LYS A 35 -4.850 -10.590 0.184 1.00 0.00 C ATOM 491 CE LYS A 35 -5.636 -9.463 0.837 1.00 0.00 C ATOM 492 NZ LYS A 35 -6.595 -9.972 1.853 1.00 0.00 N ATOM 0 H LYS A 35 -5.300 -8.686 -4.468 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.180 -11.007 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.315 -8.648 -2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.916 -8.529 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.091 -10.898 -1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.047 -9.448 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.515 -11.178 -0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.468 -11.260 0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.945 -8.764 1.308 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.178 -8.908 0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.111 -9.173 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.271 -10.619 1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.075 -10.480 2.597 1.00 0.00 H new ATOM 506 N ASN A 36 -6.565 -11.613 -2.768 1.00 0.00 N ATOM 507 CA ASN A 36 -7.959 -12.055 -2.644 1.00 0.00 C ATOM 508 C ASN A 36 -8.685 -11.871 -3.977 1.00 0.00 C ATOM 509 O ASN A 36 -9.308 -12.803 -4.494 1.00 0.00 O ATOM 510 CB ASN A 36 -8.699 -11.305 -1.526 1.00 0.00 C ATOM 511 CG ASN A 36 -10.177 -11.648 -1.468 1.00 0.00 C ATOM 512 OD1 ASN A 36 -10.557 -12.785 -1.188 1.00 0.00 O ATOM 513 ND2 ASN A 36 -11.020 -10.668 -1.748 1.00 0.00 N ATOM 0 H ASN A 36 -5.895 -12.381 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.951 -13.112 -2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.237 -11.543 -0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.585 -10.232 -1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -12.025 -10.841 -1.737 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.665 -9.739 -1.975 1.00 0.00 H new ATOM 520 N LYS A 37 -8.575 -10.669 -4.534 1.00 0.00 N ATOM 521 CA LYS A 37 -9.189 -10.327 -5.811 1.00 0.00 C ATOM 522 C LYS A 37 -8.710 -8.951 -6.264 1.00 0.00 C ATOM 523 O LYS A 37 -8.319 -8.755 -7.415 1.00 0.00 O ATOM 524 CB LYS A 37 -10.716 -10.310 -5.689 1.00 0.00 C ATOM 525 CG LYS A 37 -11.428 -9.993 -6.995 1.00 0.00 C ATOM 526 CD LYS A 37 -12.886 -9.633 -6.763 1.00 0.00 C ATOM 527 CE LYS A 37 -13.644 -10.761 -6.086 1.00 0.00 C ATOM 528 NZ LYS A 37 -15.050 -10.383 -5.795 1.00 0.00 N ATOM 0 H LYS A 37 -8.055 -9.901 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.898 -11.081 -6.543 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.054 -11.281 -5.327 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.004 -9.573 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.923 -9.166 -7.494 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.366 -10.853 -7.662 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.945 -8.735 -6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.359 -9.398 -7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.630 -11.644 -6.725 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.141 -11.032 -5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.535 -11.179 -5.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.064 -9.556 -5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.538 -10.149 -6.683 1.00 0.00 H new ATOM 542 N ILE A 38 -8.759 -8.003 -5.342 1.00 0.00 N ATOM 543 CA ILE A 38 -8.354 -6.635 -5.613 1.00 0.00 C ATOM 544 C ILE A 38 -6.873 -6.434 -5.307 1.00 0.00 C ATOM 545 O ILE A 38 -6.334 -7.024 -4.368 1.00 0.00 O ATOM 546 CB ILE A 38 -9.201 -5.635 -4.787 1.00 0.00 C ATOM 547 CG1 ILE A 38 -10.697 -5.857 -5.049 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.817 -4.196 -5.104 1.00 0.00 C ATOM 549 CD1 ILE A 38 -11.096 -5.711 -6.503 1.00 0.00 C ATOM 0 H ILE A 38 -9.080 -8.161 -4.387 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.521 -6.445 -6.673 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.998 -5.814 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.971 -6.855 -4.706 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -11.269 -5.146 -4.453 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.428 -3.517 -4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.765 -4.039 -4.867 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.983 -4.000 -6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -12.168 -5.883 -6.605 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.855 -4.705 -6.847 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.553 -6.440 -7.104 1.00 0.00 H new ATOM 561 N CYS A 39 -6.227 -5.598 -6.101 1.00 0.00 N ATOM 562 CA CYS A 39 -4.818 -5.299 -5.920 1.00 0.00 C ATOM 563 C CYS A 39 -4.608 -4.430 -4.679 1.00 0.00 C ATOM 564 O CYS A 39 -5.432 -3.570 -4.362 1.00 0.00 O ATOM 565 CB CYS A 39 -4.275 -4.599 -7.167 1.00 0.00 C ATOM 566 SG CYS A 39 -5.368 -3.293 -7.812 1.00 0.00 S ATOM 0 H CYS A 39 -6.661 -5.110 -6.884 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.274 -6.232 -5.774 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.303 -4.164 -6.934 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.113 -5.342 -7.948 1.00 0.00 H new ATOM 571 N HIS A 40 -3.512 -4.667 -3.977 1.00 0.00 N ATOM 572 CA HIS A 40 -3.190 -3.917 -2.773 1.00 0.00 C ATOM 573 C HIS A 40 -1.799 -3.316 -2.881 1.00 0.00 C ATOM 574 O HIS A 40 -0.930 -3.863 -3.557 1.00 0.00 O ATOM 575 CB HIS A 40 -3.305 -4.802 -1.532 1.00 0.00 C ATOM 576 CG HIS A 40 -4.723 -5.072 -1.132 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.564 -4.105 -0.622 1.00 0.00 N ATOM 578 CD2 HIS A 40 -5.455 -6.207 -1.191 1.00 0.00 C ATOM 579 CE1 HIS A 40 -6.748 -4.635 -0.387 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.709 -5.909 -0.725 1.00 0.00 N ATOM 0 H HIS A 40 -2.825 -5.379 -4.223 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.910 -3.105 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.800 -5.750 -1.721 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.785 -4.323 -0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.115 -7.170 -1.541 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.605 -4.114 0.014 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.486 -6.566 -0.652 1.00 0.00 H new ATOM 589 N CYS A 41 -1.626 -2.170 -2.243 1.00 0.00 N ATOM 590 CA CYS A 41 -0.377 -1.419 -2.265 1.00 0.00 C ATOM 591 C CYS A 41 0.784 -2.155 -1.587 1.00 0.00 C ATOM 592 O CYS A 41 1.292 -3.148 -2.115 1.00 0.00 O ATOM 593 CB CYS A 41 -0.606 -0.060 -1.605 1.00 0.00 C ATOM 594 SG CYS A 41 -2.072 0.817 -2.233 1.00 0.00 S ATOM 0 H CYS A 41 -2.358 -1.727 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.085 -1.295 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.710 -0.201 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.274 0.563 -1.761 1.00 0.00 H new ATOM 599 N ARG A 42 1.220 -1.630 -0.433 1.00 0.00 N ATOM 600 CA ARG A 42 2.343 -2.181 0.328 1.00 0.00 C ATOM 601 C ARG A 42 3.664 -1.836 -0.361 1.00 0.00 C ATOM 602 O ARG A 42 3.737 -1.783 -1.590 1.00 0.00 O ATOM 603 CB ARG A 42 2.207 -3.701 0.511 1.00 0.00 C ATOM 604 CG ARG A 42 3.241 -4.301 1.450 1.00 0.00 C ATOM 605 CD ARG A 42 3.084 -5.810 1.564 1.00 0.00 C ATOM 606 NE ARG A 42 3.963 -6.380 2.588 1.00 0.00 N ATOM 607 CZ ARG A 42 3.825 -6.160 3.897 1.00 0.00 C ATOM 608 NH1 ARG A 42 2.795 -5.460 4.354 1.00 0.00 N ATOM 609 NH2 ARG A 42 4.699 -6.661 4.759 1.00 0.00 N ATOM 0 H ARG A 42 0.799 -0.807 -0.002 1.00 0.00 H new ATOM 0 HA ARG A 42 2.333 -1.730 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.211 -3.924 0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.291 -4.184 -0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.242 -4.065 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.143 -3.849 2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.048 -6.049 1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.304 -6.271 0.601 1.00 0.00 H new ATOM 0 HE ARG A 42 4.727 -6.982 2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.103 -5.087 3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.695 -5.295 5.356 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.484 -7.219 4.423 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.586 -6.488 5.758 1.00 0.00 H new ATOM 623 N ASP A 43 4.695 -1.581 0.441 1.00 0.00 N ATOM 624 CA ASP A 43 6.024 -1.224 -0.064 1.00 0.00 C ATOM 625 C ASP A 43 5.996 0.143 -0.748 1.00 0.00 C ATOM 626 O ASP A 43 5.817 0.254 -1.967 1.00 0.00 O ATOM 627 CB ASP A 43 6.565 -2.295 -1.021 1.00 0.00 C ATOM 628 CG ASP A 43 8.048 -2.136 -1.303 1.00 0.00 C ATOM 629 OD1 ASP A 43 8.684 -1.230 -0.726 1.00 0.00 O ATOM 630 OD2 ASP A 43 8.597 -2.934 -2.088 1.00 0.00 O ATOM 0 H ASP A 43 4.636 -1.615 1.459 1.00 0.00 H new ATOM 0 HA ASP A 43 6.698 -1.168 0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.385 -3.282 -0.594 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.014 -2.248 -1.960 1.00 0.00 H new ATOM 635 N LYS A 44 6.172 1.179 0.055 1.00 0.00 N ATOM 636 CA LYS A 44 6.175 2.550 -0.435 1.00 0.00 C ATOM 637 C LYS A 44 7.462 2.852 -1.200 1.00 0.00 C ATOM 638 O LYS A 44 8.433 2.102 -1.109 1.00 0.00 O ATOM 639 CB LYS A 44 5.991 3.527 0.720 1.00 0.00 C ATOM 640 CG LYS A 44 7.047 3.427 1.799 1.00 0.00 C ATOM 641 CD LYS A 44 6.778 4.443 2.883 1.00 0.00 C ATOM 642 CE LYS A 44 7.890 4.474 3.917 1.00 0.00 C ATOM 643 NZ LYS A 44 8.039 3.168 4.612 1.00 0.00 N ATOM 0 H LYS A 44 6.316 1.096 1.061 1.00 0.00 H new ATOM 0 HA LYS A 44 5.339 2.669 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 44 5.989 4.542 0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.013 3.358 1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.051 2.423 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.034 3.595 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.670 5.431 2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.833 4.210 3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.830 4.736 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.682 5.253 4.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.737 3.260 5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.123 2.881 5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.362 2.449 3.934 1.00 0.00 H new ATOM 657 N PHE A 45 7.459 3.945 -1.958 1.00 0.00 N ATOM 658 CA PHE A 45 8.628 4.341 -2.743 1.00 0.00 C ATOM 659 C PHE A 45 9.853 4.492 -1.851 1.00 0.00 C ATOM 660 O PHE A 45 9.755 5.178 -0.815 1.00 0.00 O ATOM 661 CB PHE A 45 8.370 5.653 -3.495 1.00 0.00 C ATOM 662 CG PHE A 45 7.482 5.512 -4.702 1.00 0.00 C ATOM 663 CD1 PHE A 45 6.147 5.168 -4.569 1.00 0.00 C ATOM 664 CD2 PHE A 45 7.986 5.733 -5.973 1.00 0.00 C ATOM 665 CE1 PHE A 45 5.333 5.046 -5.678 1.00 0.00 C ATOM 666 CE2 PHE A 45 7.177 5.612 -7.086 1.00 0.00 C ATOM 667 CZ PHE A 45 5.850 5.267 -6.938 1.00 0.00 C ATOM 668 OXT PHE A 45 10.905 3.909 -2.182 1.00 0.00 O ATOM 0 H PHE A 45 6.661 4.574 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 45 8.816 3.553 -3.472 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.918 6.369 -2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.326 6.072 -3.809 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.737 4.993 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 45 9.024 6.003 -6.095 1.00 0.00 H new ATOM 0 HE1 PHE A 45 4.294 4.778 -5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.583 5.787 -8.071 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.216 5.170 -7.807 1.00 0.00 H new TER 678 PHE A 45