USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 8 LYS NZ :NH3+ 144:sc= -0.0233 (180deg=-0.081) USER MOD Set 1.2: A 48 TYR OH : rot 180:sc= 0.0935 USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.106 (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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00488) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00357 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 18 GLN : amide:sc= -1.04 K(o=-1,f=-1.7!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=0.6) USER MOD Single : A 29 GLN : amide:sc= -0.0293 X(o=-0.029,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.191 USER MOD Single : A 44 GLN : amide:sc=-0.00711 X(o=-0.0071,f=-0.37) USER MOD Single : A 45 GLN : amide:sc= -0.862 K(o=-0.86,f=-4.9!) USER MOD Single : A 46 CYS SG : rot 86:sc= 0.0398 USER MOD Single : A 47 GLN : amide:sc= -8.8! C(o=-8.8!,f=-9.7!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.187 13.365 -19.524 1.00 0.00 N ATOM 2 CA GLY A 1 4.109 12.503 -19.071 1.00 0.00 C ATOM 3 C GLY A 1 3.267 13.196 -17.997 1.00 0.00 C ATOM 4 O GLY A 1 3.453 14.380 -17.727 1.00 0.00 O ATOM 0 H1 GLY A 1 5.022 13.636 -20.515 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.220 14.220 -18.933 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.092 12.858 -19.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.476 12.232 -19.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.522 11.577 -18.672 1.00 0.00 H new ATOM 8 N SER A 2 2.360 12.425 -17.415 1.00 0.00 N ATOM 9 CA SER A 2 1.488 12.950 -16.376 1.00 0.00 C ATOM 10 C SER A 2 2.023 12.559 -14.997 1.00 0.00 C ATOM 11 O SER A 2 2.310 13.423 -14.170 1.00 0.00 O ATOM 12 CB SER A 2 0.056 12.445 -16.553 1.00 0.00 C ATOM 13 OG SER A 2 -0.868 13.166 -15.741 1.00 0.00 O ATOM 0 H SER A 2 2.210 11.442 -17.642 1.00 0.00 H new ATOM 0 HA SER A 2 1.474 14.037 -16.458 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.234 12.536 -17.600 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.011 11.386 -16.300 1.00 0.00 H new ATOM 0 HG SER A 2 -1.772 12.815 -15.884 1.00 0.00 H new ATOM 18 N SER A 3 2.140 11.255 -14.792 1.00 0.00 N ATOM 19 CA SER A 3 2.636 10.738 -13.527 1.00 0.00 C ATOM 20 C SER A 3 3.908 9.920 -13.759 1.00 0.00 C ATOM 21 O SER A 3 4.143 9.431 -14.862 1.00 0.00 O ATOM 22 CB SER A 3 1.575 9.886 -12.828 1.00 0.00 C ATOM 23 OG SER A 3 1.586 10.073 -11.415 1.00 0.00 O ATOM 0 H SER A 3 1.900 10.541 -15.480 1.00 0.00 H new ATOM 0 HA SER A 3 2.869 11.583 -12.879 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.590 10.140 -13.220 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.747 8.834 -13.056 1.00 0.00 H new ATOM 0 HG SER A 3 0.893 9.513 -11.006 1.00 0.00 H new ATOM 28 N GLY A 4 4.694 9.795 -12.700 1.00 0.00 N ATOM 29 CA GLY A 4 5.935 9.045 -12.772 1.00 0.00 C ATOM 30 C GLY A 4 5.691 7.555 -12.522 1.00 0.00 C ATOM 31 O GLY A 4 4.579 7.152 -12.184 1.00 0.00 O ATOM 0 H GLY A 4 4.494 10.202 -11.786 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.391 9.183 -13.752 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.640 9.430 -12.035 1.00 0.00 H new ATOM 35 N SER A 5 6.749 6.776 -12.697 1.00 0.00 N ATOM 36 CA SER A 5 6.663 5.341 -12.494 1.00 0.00 C ATOM 37 C SER A 5 8.067 4.731 -12.468 1.00 0.00 C ATOM 38 O SER A 5 8.451 4.091 -11.490 1.00 0.00 O ATOM 39 CB SER A 5 5.817 4.680 -13.584 1.00 0.00 C ATOM 40 OG SER A 5 5.196 3.482 -13.125 1.00 0.00 O ATOM 0 H SER A 5 7.670 7.113 -12.977 1.00 0.00 H new ATOM 0 HA SER A 5 6.177 5.160 -11.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.052 5.378 -13.922 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.446 4.455 -14.445 1.00 0.00 H new ATOM 0 HG SER A 5 4.664 3.091 -13.849 1.00 0.00 H new ATOM 45 N SER A 6 8.792 4.951 -13.554 1.00 0.00 N ATOM 46 CA SER A 6 10.144 4.431 -13.668 1.00 0.00 C ATOM 47 C SER A 6 10.135 2.909 -13.510 1.00 0.00 C ATOM 48 O SER A 6 10.366 2.393 -12.418 1.00 0.00 O ATOM 49 CB SER A 6 11.068 5.066 -12.628 1.00 0.00 C ATOM 50 OG SER A 6 12.401 4.573 -12.725 1.00 0.00 O ATOM 0 H SER A 6 8.469 5.482 -14.363 1.00 0.00 H new ATOM 0 HA SER A 6 10.525 4.685 -14.657 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.071 6.148 -12.759 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.680 4.867 -11.629 1.00 0.00 H new ATOM 0 HG SER A 6 12.960 5.004 -12.045 1.00 0.00 H new ATOM 55 N GLY A 7 9.867 2.234 -14.618 1.00 0.00 N ATOM 56 CA GLY A 7 9.824 0.781 -14.617 1.00 0.00 C ATOM 57 C GLY A 7 8.578 0.269 -13.892 1.00 0.00 C ATOM 58 O GLY A 7 7.468 0.372 -14.411 1.00 0.00 O ATOM 0 H GLY A 7 9.677 2.666 -15.522 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.829 0.413 -15.643 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.718 0.388 -14.133 1.00 0.00 H new ATOM 62 N LYS A 8 8.804 -0.271 -12.703 1.00 0.00 N ATOM 63 CA LYS A 8 7.712 -0.799 -11.902 1.00 0.00 C ATOM 64 C LYS A 8 8.255 -1.249 -10.543 1.00 0.00 C ATOM 65 O LYS A 8 9.033 -2.198 -10.465 1.00 0.00 O ATOM 66 CB LYS A 8 6.972 -1.899 -12.663 1.00 0.00 C ATOM 67 CG LYS A 8 5.482 -1.572 -12.791 1.00 0.00 C ATOM 68 CD LYS A 8 4.685 -2.189 -11.641 1.00 0.00 C ATOM 69 CE LYS A 8 3.197 -1.855 -11.764 1.00 0.00 C ATOM 70 NZ LYS A 8 2.781 -0.930 -10.688 1.00 0.00 N ATOM 0 H LYS A 8 9.726 -0.354 -12.275 1.00 0.00 H new ATOM 0 HA LYS A 8 6.970 -0.024 -11.710 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.408 -2.016 -13.655 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.096 -2.850 -12.146 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.342 -0.491 -12.796 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.104 -1.947 -13.742 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.820 -3.271 -11.640 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.067 -1.819 -10.689 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.999 -1.403 -12.736 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.608 -2.770 -11.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.072 -0.265 -11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.370 -1.474 -9.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.608 -0.400 -10.347 1.00 0.00 H new ATOM 79 N VAL A 9 7.820 -0.547 -9.507 1.00 0.00 N ATOM 80 CA VAL A 9 8.253 -0.863 -8.156 1.00 0.00 C ATOM 81 C VAL A 9 7.696 -2.230 -7.754 1.00 0.00 C ATOM 82 O VAL A 9 6.492 -2.466 -7.845 1.00 0.00 O ATOM 83 CB VAL A 9 7.837 0.257 -7.199 1.00 0.00 C ATOM 84 CG1 VAL A 9 8.242 -0.073 -5.761 1.00 0.00 C ATOM 85 CG2 VAL A 9 8.422 1.600 -7.639 1.00 0.00 C ATOM 0 H VAL A 9 7.173 0.239 -9.575 1.00 0.00 H new ATOM 0 HA VAL A 9 9.340 -0.928 -8.108 1.00 0.00 H new ATOM 0 HB VAL A 9 6.751 0.339 -7.231 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.935 0.739 -5.101 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.756 -0.998 -5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.324 -0.195 -5.707 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.111 2.378 -6.942 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.510 1.537 -7.650 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.062 1.844 -8.639 1.00 0.00 H new ATOM 95 N LYS A 10 8.600 -3.095 -7.319 1.00 0.00 N ATOM 96 CA LYS A 10 8.215 -4.434 -6.903 1.00 0.00 C ATOM 97 C LYS A 10 8.145 -4.487 -5.374 1.00 0.00 C ATOM 98 O LYS A 10 9.164 -4.360 -4.698 1.00 0.00 O ATOM 99 CB LYS A 10 9.156 -5.475 -7.511 1.00 0.00 C ATOM 100 CG LYS A 10 8.375 -6.509 -8.325 1.00 0.00 C ATOM 101 CD LYS A 10 9.046 -7.883 -8.254 1.00 0.00 C ATOM 102 CE LYS A 10 10.136 -8.017 -9.319 1.00 0.00 C ATOM 103 NZ LYS A 10 11.445 -7.590 -8.776 1.00 0.00 N ATOM 0 H LYS A 10 9.598 -2.896 -7.245 1.00 0.00 H new ATOM 0 HA LYS A 10 7.221 -4.679 -7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.887 -4.980 -8.150 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.712 -5.975 -6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.355 -6.579 -7.948 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.310 -6.185 -9.364 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.479 -8.029 -7.265 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.299 -8.664 -8.393 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.196 -9.051 -9.659 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.881 -7.411 -10.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.180 -7.719 -9.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.398 -6.587 -8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.678 -8.164 -7.940 1.00 0.00 H new ATOM 112 N TRP A 11 6.932 -4.676 -4.876 1.00 0.00 N ATOM 113 CA TRP A 11 6.715 -4.748 -3.441 1.00 0.00 C ATOM 114 C TRP A 11 7.014 -6.178 -2.989 1.00 0.00 C ATOM 115 O TRP A 11 7.206 -7.067 -3.817 1.00 0.00 O ATOM 116 CB TRP A 11 5.302 -4.288 -3.077 1.00 0.00 C ATOM 117 CG TRP A 11 5.184 -2.785 -2.815 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.577 -1.777 -3.604 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.616 -2.159 -1.646 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.306 -0.551 -3.032 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.702 -0.791 -1.803 1.00 0.00 C ATOM 122 CE3 TRP A 11 4.046 -2.729 -0.493 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.240 0.122 -0.847 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.590 -1.803 0.452 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.670 -0.424 0.309 1.00 0.00 C ATOM 0 H TRP A 11 6.089 -4.781 -5.441 1.00 0.00 H new ATOM 0 HA TRP A 11 7.386 -4.070 -2.914 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.623 -4.560 -3.885 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.973 -4.828 -2.189 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.047 -1.907 -4.567 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.511 0.363 -3.436 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.967 -3.796 -0.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.319 1.189 -0.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.144 -2.188 1.357 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.294 0.224 1.086 1.00 0.00 H new ATOM 135 N THR A 12 7.045 -6.356 -1.677 1.00 0.00 N ATOM 136 CA THR A 12 7.317 -7.663 -1.105 1.00 0.00 C ATOM 137 C THR A 12 6.190 -8.077 -0.157 1.00 0.00 C ATOM 138 O THR A 12 5.535 -7.225 0.443 1.00 0.00 O ATOM 139 CB THR A 12 8.689 -7.608 -0.430 1.00 0.00 C ATOM 140 OG1 THR A 12 8.729 -6.315 0.170 1.00 0.00 O ATOM 141 CG2 THR A 12 9.839 -7.586 -1.439 1.00 0.00 C ATOM 0 H THR A 12 6.886 -5.616 -0.993 1.00 0.00 H new ATOM 0 HA THR A 12 7.349 -8.432 -1.876 1.00 0.00 H new ATOM 0 HB THR A 12 8.803 -8.468 0.230 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.585 -6.195 0.632 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.789 -7.547 -0.907 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.803 -8.487 -2.051 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.745 -6.708 -2.079 1.00 0.00 H new ATOM 149 N HIS A 13 5.997 -9.383 -0.051 1.00 0.00 N ATOM 150 CA HIS A 13 4.960 -9.919 0.814 1.00 0.00 C ATOM 151 C HIS A 13 4.992 -9.197 2.162 1.00 0.00 C ATOM 152 O HIS A 13 3.960 -8.741 2.652 1.00 0.00 O ATOM 153 CB HIS A 13 5.097 -11.436 0.951 1.00 0.00 C ATOM 154 CG HIS A 13 4.633 -12.208 -0.262 1.00 0.00 C ATOM 155 ND1 HIS A 13 3.717 -13.242 -0.188 1.00 0.00 N ATOM 156 CD2 HIS A 13 4.967 -12.082 -1.579 1.00 0.00 C ATOM 157 CE1 HIS A 13 3.517 -13.712 -1.411 1.00 0.00 C ATOM 158 NE2 HIS A 13 4.293 -12.992 -2.271 1.00 0.00 N ATOM 0 H HIS A 13 6.542 -10.086 -0.550 1.00 0.00 H new ATOM 0 HA HIS A 13 3.982 -9.740 0.368 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.141 -11.680 1.146 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.525 -11.765 1.819 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.662 -11.364 -1.989 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.856 -14.523 -1.679 1.00 0.00 H new ATOM 0 HE2 HIS A 13 4.347 -13.130 -3.280 1.00 0.00 H new ATOM 165 N GLU A 14 6.189 -9.114 2.725 1.00 0.00 N ATOM 166 CA GLU A 14 6.370 -8.456 4.007 1.00 0.00 C ATOM 167 C GLU A 14 5.635 -7.114 4.023 1.00 0.00 C ATOM 168 O GLU A 14 4.676 -6.936 4.772 1.00 0.00 O ATOM 169 CB GLU A 14 7.855 -8.271 4.325 1.00 0.00 C ATOM 170 CG GLU A 14 8.263 -9.100 5.544 1.00 0.00 C ATOM 171 CD GLU A 14 9.427 -8.444 6.289 1.00 0.00 C ATOM 172 OE1 GLU A 14 10.385 -7.977 5.653 1.00 0.00 O ATOM 173 OE2 GLU A 14 9.314 -8.429 7.573 1.00 0.00 O ATOM 0 H GLU A 14 7.043 -9.492 2.316 1.00 0.00 H new ATOM 0 HA GLU A 14 5.943 -9.092 4.783 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.454 -8.566 3.464 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.062 -7.217 4.512 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.412 -9.208 6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.549 -10.103 5.227 1.00 0.00 H new ATOM 179 N GLU A 15 6.113 -6.204 3.187 1.00 0.00 N ATOM 180 CA GLU A 15 5.514 -4.884 3.095 1.00 0.00 C ATOM 181 C GLU A 15 4.009 -5.000 2.843 1.00 0.00 C ATOM 182 O GLU A 15 3.203 -4.550 3.656 1.00 0.00 O ATOM 183 CB GLU A 15 6.189 -4.050 2.004 1.00 0.00 C ATOM 184 CG GLU A 15 7.668 -3.824 2.324 1.00 0.00 C ATOM 185 CD GLU A 15 7.858 -3.425 3.789 1.00 0.00 C ATOM 186 OE1 GLU A 15 7.895 -2.226 4.105 1.00 0.00 O ATOM 187 OE2 GLU A 15 7.968 -4.411 4.612 1.00 0.00 O ATOM 0 H GLU A 15 6.909 -6.355 2.567 1.00 0.00 H new ATOM 0 HA GLU A 15 5.666 -4.371 4.045 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.094 -4.556 1.043 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.683 -3.089 1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.232 -4.733 2.115 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.069 -3.044 1.676 1.00 0.00 H new ATOM 193 N ASP A 16 3.676 -5.607 1.714 1.00 0.00 N ATOM 194 CA ASP A 16 2.282 -5.789 1.345 1.00 0.00 C ATOM 195 C ASP A 16 1.475 -6.167 2.588 1.00 0.00 C ATOM 196 O ASP A 16 0.414 -5.598 2.842 1.00 0.00 O ATOM 197 CB ASP A 16 2.125 -6.914 0.319 1.00 0.00 C ATOM 198 CG ASP A 16 0.683 -7.343 0.045 1.00 0.00 C ATOM 199 OD1 ASP A 16 -0.145 -7.427 0.965 1.00 0.00 O ATOM 200 OD2 ASP A 16 0.417 -7.600 -1.190 1.00 0.00 O ATOM 0 H ASP A 16 4.347 -5.979 1.042 1.00 0.00 H new ATOM 0 HA ASP A 16 1.923 -4.855 0.913 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.578 -6.595 -0.620 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.687 -7.782 0.665 1.00 0.00 H new ATOM 205 N GLU A 17 2.007 -7.126 3.331 1.00 0.00 N ATOM 206 CA GLU A 17 1.350 -7.588 4.542 1.00 0.00 C ATOM 207 C GLU A 17 1.274 -6.456 5.570 1.00 0.00 C ATOM 208 O GLU A 17 0.230 -6.236 6.181 1.00 0.00 O ATOM 209 CB GLU A 17 2.065 -8.808 5.123 1.00 0.00 C ATOM 210 CG GLU A 17 1.662 -10.085 4.383 1.00 0.00 C ATOM 211 CD GLU A 17 0.304 -10.595 4.869 1.00 0.00 C ATOM 212 OE1 GLU A 17 0.050 -10.621 6.082 1.00 0.00 O ATOM 213 OE2 GLU A 17 -0.502 -10.975 3.936 1.00 0.00 O ATOM 0 H GLU A 17 2.887 -7.596 3.118 1.00 0.00 H new ATOM 0 HA GLU A 17 0.334 -7.891 4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.144 -8.669 5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.823 -8.905 6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.619 -9.890 3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.419 -10.853 4.537 1.00 0.00 H new ATOM 219 N GLN A 18 2.395 -5.768 5.728 1.00 0.00 N ATOM 220 CA GLN A 18 2.470 -4.665 6.669 1.00 0.00 C ATOM 221 C GLN A 18 1.393 -3.625 6.356 1.00 0.00 C ATOM 222 O GLN A 18 0.585 -3.282 7.219 1.00 0.00 O ATOM 223 CB GLN A 18 3.862 -4.030 6.663 1.00 0.00 C ATOM 224 CG GLN A 18 4.713 -4.562 7.818 1.00 0.00 C ATOM 225 CD GLN A 18 5.972 -5.258 7.297 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.916 -4.632 6.842 1.00 0.00 O ATOM 227 NE2 GLN A 18 5.933 -6.584 7.387 1.00 0.00 N ATOM 0 H GLN A 18 3.259 -5.954 5.219 1.00 0.00 H new ATOM 0 HA GLN A 18 2.290 -5.057 7.670 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.357 -4.240 5.715 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.772 -2.947 6.742 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.994 -3.740 8.476 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.127 -5.261 8.414 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.111 -7.045 7.778 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.725 -7.141 7.065 1.00 0.00 H new ATOM 234 N LEU A 19 1.414 -3.151 5.118 1.00 0.00 N ATOM 235 CA LEU A 19 0.449 -2.159 4.680 1.00 0.00 C ATOM 236 C LEU A 19 -0.967 -2.690 4.916 1.00 0.00 C ATOM 237 O LEU A 19 -1.843 -1.954 5.366 1.00 0.00 O ATOM 238 CB LEU A 19 0.719 -1.753 3.230 1.00 0.00 C ATOM 239 CG LEU A 19 -0.284 -0.778 2.608 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.361 0.519 3.416 1.00 0.00 C ATOM 241 CD2 LEU A 19 0.044 -0.518 1.136 1.00 0.00 C ATOM 0 H LEU A 19 2.085 -3.437 4.405 1.00 0.00 H new ATOM 0 HA LEU A 19 0.549 -1.246 5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.711 -1.305 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.744 -2.656 2.620 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.272 -1.237 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.081 1.194 2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.677 0.295 4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.620 0.993 3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.684 0.178 0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.043 -0.089 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.007 -1.457 0.584 1.00 0.00 H new ATOM 252 N ARG A 20 -1.147 -3.964 4.601 1.00 0.00 N ATOM 253 CA ARG A 20 -2.441 -4.602 4.774 1.00 0.00 C ATOM 254 C ARG A 20 -2.918 -4.452 6.220 1.00 0.00 C ATOM 255 O ARG A 20 -4.042 -4.014 6.463 1.00 0.00 O ATOM 256 CB ARG A 20 -2.373 -6.090 4.418 1.00 0.00 C ATOM 257 CG ARG A 20 -2.605 -6.306 2.921 1.00 0.00 C ATOM 258 CD ARG A 20 -3.445 -7.561 2.673 1.00 0.00 C ATOM 259 NE ARG A 20 -4.686 -7.204 1.951 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.374 -8.056 1.160 1.00 0.00 C ATOM 261 NH1 ARG A 20 -4.947 -9.324 0.985 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.472 -7.630 0.562 1.00 0.00 N ATOM 0 H ARG A 20 -0.418 -4.572 4.227 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.146 -4.111 4.103 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.400 -6.491 4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.122 -6.639 4.989 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.109 -5.437 2.498 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.647 -6.398 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.872 -8.284 2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.691 -8.038 3.622 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.045 -6.255 2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.099 -9.646 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.472 -9.961 0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.789 -6.670 0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.003 -8.261 -0.039 1.00 0.00 H new ATOM 272 N ALA A 21 -2.041 -4.823 7.140 1.00 0.00 N ATOM 273 CA ALA A 21 -2.359 -4.736 8.555 1.00 0.00 C ATOM 274 C ALA A 21 -2.437 -3.263 8.965 1.00 0.00 C ATOM 275 O ALA A 21 -3.348 -2.865 9.691 1.00 0.00 O ATOM 276 CB ALA A 21 -1.316 -5.510 9.362 1.00 0.00 C ATOM 0 H ALA A 21 -1.110 -5.185 6.934 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.330 -5.188 8.759 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.555 -5.444 10.423 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.319 -6.555 9.053 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.329 -5.083 9.185 1.00 0.00 H new ATOM 282 N LEU A 22 -1.472 -2.495 8.482 1.00 0.00 N ATOM 283 CA LEU A 22 -1.420 -1.076 8.789 1.00 0.00 C ATOM 284 C LEU A 22 -2.776 -0.440 8.471 1.00 0.00 C ATOM 285 O LEU A 22 -3.242 0.432 9.202 1.00 0.00 O ATOM 286 CB LEU A 22 -0.246 -0.414 8.066 1.00 0.00 C ATOM 287 CG LEU A 22 1.144 -0.705 8.638 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.240 -0.198 7.698 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.288 -0.131 10.049 1.00 0.00 C ATOM 0 H LEU A 22 -0.719 -2.829 7.880 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.237 -0.923 9.852 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.262 -0.731 7.023 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.402 0.665 8.074 1.00 0.00 H new ATOM 0 HG LEU A 22 1.262 -1.786 8.717 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.218 -0.417 8.127 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.149 -0.694 6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.135 0.879 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.284 -0.352 10.432 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.142 0.949 10.019 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.540 -0.580 10.703 1.00 0.00 H new ATOM 300 N VAL A 23 -3.368 -0.902 7.380 1.00 0.00 N ATOM 301 CA VAL A 23 -4.661 -0.389 6.957 1.00 0.00 C ATOM 302 C VAL A 23 -5.689 -0.637 8.062 1.00 0.00 C ATOM 303 O VAL A 23 -6.218 0.309 8.645 1.00 0.00 O ATOM 304 CB VAL A 23 -5.060 -1.016 5.620 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.507 -0.674 5.264 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.104 -0.584 4.506 1.00 0.00 C ATOM 0 H VAL A 23 -2.977 -1.625 6.776 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.610 0.688 6.795 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.988 -2.099 5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.765 -1.132 4.309 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.172 -1.053 6.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.617 0.408 5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.409 -1.043 3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.130 0.501 4.405 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.091 -0.902 4.753 1.00 0.00 H new ATOM 316 N ARG A 24 -5.942 -1.912 8.319 1.00 0.00 N ATOM 317 CA ARG A 24 -6.897 -2.294 9.344 1.00 0.00 C ATOM 318 C ARG A 24 -6.472 -1.733 10.702 1.00 0.00 C ATOM 319 O ARG A 24 -7.317 -1.418 11.540 1.00 0.00 O ATOM 320 CB ARG A 24 -7.018 -3.816 9.444 1.00 0.00 C ATOM 321 CG ARG A 24 -7.311 -4.434 8.075 1.00 0.00 C ATOM 322 CD ARG A 24 -7.672 -5.915 8.209 1.00 0.00 C ATOM 323 NE ARG A 24 -8.474 -6.348 7.043 1.00 0.00 N ATOM 324 CZ ARG A 24 -8.833 -7.626 6.803 1.00 0.00 C ATOM 325 NH1 ARG A 24 -8.462 -8.612 7.649 1.00 0.00 N ATOM 326 NH2 ARG A 24 -9.551 -7.900 5.730 1.00 0.00 N ATOM 0 H ARG A 24 -5.501 -2.694 7.834 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.866 -1.881 9.064 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.094 -4.232 9.845 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.814 -4.076 10.142 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.131 -3.898 7.598 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.440 -4.325 7.429 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.764 -6.514 8.279 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.234 -6.079 9.128 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.774 -5.635 6.379 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.907 -8.392 8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.737 -9.576 7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.827 -7.150 5.096 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.830 -8.861 5.535 1.00 0.00 H new ATOM 336 N GLN A 25 -5.164 -1.624 10.878 1.00 0.00 N ATOM 337 CA GLN A 25 -4.616 -1.106 12.121 1.00 0.00 C ATOM 338 C GLN A 25 -5.408 0.121 12.579 1.00 0.00 C ATOM 339 O GLN A 25 -6.064 0.088 13.617 1.00 0.00 O ATOM 340 CB GLN A 25 -3.130 -0.775 11.969 1.00 0.00 C ATOM 341 CG GLN A 25 -2.391 -0.948 13.297 1.00 0.00 C ATOM 342 CD GLN A 25 -1.678 -2.301 13.355 1.00 0.00 C ATOM 343 OE1 GLN A 25 -2.179 -3.316 12.901 1.00 0.00 O ATOM 344 NE2 GLN A 25 -0.483 -2.258 13.938 1.00 0.00 N ATOM 0 H GLN A 25 -4.467 -1.885 10.181 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.706 -1.878 12.885 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.685 -1.423 11.214 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.016 0.250 11.616 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.665 -0.145 13.421 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.097 -0.869 14.123 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.122 -1.374 14.297 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.072 -3.109 14.026 1.00 0.00 H new ATOM 351 N PHE A 26 -5.318 1.174 11.781 1.00 0.00 N ATOM 352 CA PHE A 26 -6.018 2.410 12.091 1.00 0.00 C ATOM 353 C PHE A 26 -7.067 2.729 11.024 1.00 0.00 C ATOM 354 O PHE A 26 -8.215 3.027 11.347 1.00 0.00 O ATOM 355 CB PHE A 26 -4.970 3.525 12.107 1.00 0.00 C ATOM 356 CG PHE A 26 -3.694 3.169 12.874 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.696 2.484 12.254 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.559 3.537 14.176 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.512 2.154 12.965 1.00 0.00 C ATOM 360 CE2 PHE A 26 -2.375 3.207 14.887 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.377 2.522 14.267 1.00 0.00 C ATOM 0 H PHE A 26 -4.771 1.198 10.920 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.530 2.317 13.049 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.706 3.776 11.080 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.411 4.418 12.550 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.804 2.191 11.220 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.352 4.080 14.669 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.719 1.611 12.472 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.267 3.500 15.921 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.477 2.270 14.809 1.00 0.00 H new ATOM 370 N GLY A 27 -6.634 2.655 9.773 1.00 0.00 N ATOM 371 CA GLY A 27 -7.523 2.932 8.657 1.00 0.00 C ATOM 372 C GLY A 27 -6.738 3.438 7.445 1.00 0.00 C ATOM 373 O GLY A 27 -5.951 4.377 7.558 1.00 0.00 O ATOM 0 H GLY A 27 -5.681 2.408 9.508 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.070 2.028 8.389 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.263 3.676 8.952 1.00 0.00 H new ATOM 377 N GLN A 28 -6.980 2.793 6.313 1.00 0.00 N ATOM 378 CA GLN A 28 -6.305 3.166 5.081 1.00 0.00 C ATOM 379 C GLN A 28 -6.561 4.640 4.761 1.00 0.00 C ATOM 380 O GLN A 28 -5.763 5.279 4.077 1.00 0.00 O ATOM 381 CB GLN A 28 -6.745 2.269 3.922 1.00 0.00 C ATOM 382 CG GLN A 28 -8.251 2.005 3.975 1.00 0.00 C ATOM 383 CD GLN A 28 -8.862 2.031 2.572 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.658 1.142 1.761 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.620 3.097 2.332 1.00 0.00 N ATOM 0 H GLN A 28 -7.634 2.015 6.223 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.233 3.025 5.220 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.488 2.741 2.974 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.205 1.323 3.964 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.438 1.037 4.439 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.734 2.756 4.600 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.749 3.804 3.056 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.072 3.207 1.424 1.00 0.00 H new ATOM 392 N GLN A 29 -7.678 5.139 5.272 1.00 0.00 N ATOM 393 CA GLN A 29 -8.049 6.525 5.049 1.00 0.00 C ATOM 394 C GLN A 29 -6.822 7.431 5.179 1.00 0.00 C ATOM 395 O GLN A 29 -6.547 8.240 4.295 1.00 0.00 O ATOM 396 CB GLN A 29 -9.154 6.959 6.014 1.00 0.00 C ATOM 397 CG GLN A 29 -10.536 6.629 5.448 1.00 0.00 C ATOM 398 CD GLN A 29 -11.083 7.795 4.621 1.00 0.00 C ATOM 399 OE1 GLN A 29 -11.729 8.698 5.126 1.00 0.00 O ATOM 400 NE2 GLN A 29 -10.788 7.725 3.326 1.00 0.00 N ATOM 0 H GLN A 29 -8.338 4.607 5.840 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.439 6.617 4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.021 6.459 6.973 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.079 8.030 6.200 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.475 5.735 4.827 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.223 6.404 6.264 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.243 6.940 2.969 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.107 8.456 2.690 1.00 0.00 H new ATOM 407 N ASP A 30 -6.117 7.264 6.289 1.00 0.00 N ATOM 408 CA ASP A 30 -4.926 8.056 6.546 1.00 0.00 C ATOM 409 C ASP A 30 -3.706 7.335 5.969 1.00 0.00 C ATOM 410 O ASP A 30 -3.034 6.585 6.675 1.00 0.00 O ATOM 411 CB ASP A 30 -4.701 8.240 8.047 1.00 0.00 C ATOM 412 CG ASP A 30 -5.939 8.665 8.840 1.00 0.00 C ATOM 413 OD1 ASP A 30 -6.759 7.826 9.243 1.00 0.00 O ATOM 414 OD2 ASP A 30 -6.047 9.934 9.043 1.00 0.00 O ATOM 0 H ASP A 30 -6.348 6.592 7.020 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.062 9.032 6.080 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.327 7.303 8.460 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.921 8.987 8.193 1.00 0.00 H new ATOM 419 N TRP A 31 -3.458 7.587 4.692 1.00 0.00 N ATOM 420 CA TRP A 31 -2.330 6.973 4.014 1.00 0.00 C ATOM 421 C TRP A 31 -1.069 7.755 4.387 1.00 0.00 C ATOM 422 O TRP A 31 -0.065 7.166 4.786 1.00 0.00 O ATOM 423 CB TRP A 31 -2.568 6.906 2.504 1.00 0.00 C ATOM 424 CG TRP A 31 -3.657 5.917 2.088 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.949 6.168 1.836 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.496 4.496 1.883 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.630 5.020 1.486 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.717 3.971 1.516 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.355 3.684 2.005 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -4.916 2.613 1.239 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.570 2.329 1.726 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.793 1.784 1.354 1.00 0.00 C ATOM 0 H TRP A 31 -4.019 8.208 4.109 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.204 5.939 4.335 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.838 7.899 2.145 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.635 6.631 2.012 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.401 7.147 1.899 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.620 4.953 1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.390 4.074 2.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.883 2.226 0.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.726 1.660 1.805 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.877 0.726 1.154 1.00 0.00 H new ATOM 442 N LYS A 32 -1.163 9.068 4.244 1.00 0.00 N ATOM 443 CA LYS A 32 -0.041 9.937 4.562 1.00 0.00 C ATOM 444 C LYS A 32 0.655 9.424 5.823 1.00 0.00 C ATOM 445 O LYS A 32 1.877 9.496 5.935 1.00 0.00 O ATOM 446 CB LYS A 32 -0.503 11.392 4.662 1.00 0.00 C ATOM 447 CG LYS A 32 -0.350 12.110 3.320 1.00 0.00 C ATOM 448 CD LYS A 32 -1.400 13.211 3.164 1.00 0.00 C ATOM 449 CE LYS A 32 -0.738 14.573 2.943 1.00 0.00 C ATOM 450 NZ LYS A 32 -0.321 14.722 1.530 1.00 0.00 N ATOM 0 H LYS A 32 -1.997 9.552 3.913 1.00 0.00 H new ATOM 0 HA LYS A 32 0.697 9.915 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.545 11.425 4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.079 11.910 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.648 12.542 3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.448 11.392 2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.053 12.979 2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.028 13.248 4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.433 15.369 3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.128 14.674 3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.126 15.651 1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.358 13.973 1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.154 14.647 0.912 1.00 0.00 H new ATOM 459 N PHE A 33 -0.154 8.916 6.742 1.00 0.00 N ATOM 460 CA PHE A 33 0.370 8.391 7.992 1.00 0.00 C ATOM 461 C PHE A 33 0.938 6.984 7.800 1.00 0.00 C ATOM 462 O PHE A 33 2.069 6.708 8.197 1.00 0.00 O ATOM 463 CB PHE A 33 -0.802 8.325 8.974 1.00 0.00 C ATOM 464 CG PHE A 33 -0.518 7.494 10.227 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.685 7.599 10.854 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.467 6.649 10.713 1.00 0.00 C ATOM 467 CE1 PHE A 33 0.948 6.828 12.017 1.00 0.00 C ATOM 468 CE2 PHE A 33 -1.202 5.877 11.876 1.00 0.00 C ATOM 469 CZ PHE A 33 0.000 5.984 12.503 1.00 0.00 C ATOM 0 H PHE A 33 -1.168 8.857 6.646 1.00 0.00 H new ATOM 0 HA PHE A 33 1.173 9.031 8.358 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.068 9.338 9.275 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.669 7.907 8.462 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.439 8.268 10.467 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.422 6.565 10.215 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.902 6.912 12.516 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.955 5.206 12.262 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.201 5.398 13.388 1.00 0.00 H new ATOM 478 N LEU A 34 0.129 6.130 7.190 1.00 0.00 N ATOM 479 CA LEU A 34 0.537 4.758 6.940 1.00 0.00 C ATOM 480 C LEU A 34 1.900 4.755 6.245 1.00 0.00 C ATOM 481 O LEU A 34 2.806 4.028 6.651 1.00 0.00 O ATOM 482 CB LEU A 34 -0.549 4.008 6.167 1.00 0.00 C ATOM 483 CG LEU A 34 -1.861 3.766 6.917 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.978 3.363 5.953 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.671 2.738 8.035 1.00 0.00 C ATOM 0 H LEU A 34 -0.808 6.362 6.861 1.00 0.00 H new ATOM 0 HA LEU A 34 0.656 4.219 7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.771 4.566 5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.147 3.043 5.858 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.163 4.702 7.387 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.899 3.197 6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.134 4.158 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.698 2.446 5.435 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.618 2.584 8.552 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.333 1.794 7.608 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.926 3.103 8.742 1.00 0.00 H new ATOM 496 N ALA A 35 2.003 5.576 5.210 1.00 0.00 N ATOM 497 CA ALA A 35 3.240 5.677 4.454 1.00 0.00 C ATOM 498 C ALA A 35 4.398 5.948 5.416 1.00 0.00 C ATOM 499 O ALA A 35 5.513 5.472 5.202 1.00 0.00 O ATOM 500 CB ALA A 35 3.100 6.766 3.389 1.00 0.00 C ATOM 0 H ALA A 35 1.250 6.178 4.877 1.00 0.00 H new ATOM 0 HA ALA A 35 3.452 4.741 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.028 6.842 2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.282 6.512 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.890 7.721 3.871 1.00 0.00 H new ATOM 506 N SER A 36 4.097 6.711 6.457 1.00 0.00 N ATOM 507 CA SER A 36 5.099 7.051 7.452 1.00 0.00 C ATOM 508 C SER A 36 5.869 5.796 7.868 1.00 0.00 C ATOM 509 O SER A 36 7.071 5.858 8.123 1.00 0.00 O ATOM 510 CB SER A 36 4.459 7.710 8.675 1.00 0.00 C ATOM 511 OG SER A 36 5.395 8.494 9.410 1.00 0.00 O ATOM 0 H SER A 36 3.172 7.104 6.633 1.00 0.00 H new ATOM 0 HA SER A 36 5.793 7.766 7.009 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.630 8.341 8.355 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.041 6.941 9.324 1.00 0.00 H new ATOM 0 HG SER A 36 4.947 8.899 10.182 1.00 0.00 H new ATOM 516 N HIS A 37 5.146 4.688 7.923 1.00 0.00 N ATOM 517 CA HIS A 37 5.747 3.421 8.304 1.00 0.00 C ATOM 518 C HIS A 37 6.805 3.023 7.273 1.00 0.00 C ATOM 519 O HIS A 37 7.845 2.468 7.626 1.00 0.00 O ATOM 520 CB HIS A 37 4.675 2.346 8.496 1.00 0.00 C ATOM 521 CG HIS A 37 4.582 1.816 9.906 1.00 0.00 C ATOM 522 ND1 HIS A 37 5.263 0.688 10.330 1.00 0.00 N ATOM 523 CD2 HIS A 37 3.884 2.272 10.987 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.978 0.483 11.608 1.00 0.00 C ATOM 525 NE2 HIS A 37 4.123 1.466 12.012 1.00 0.00 N ATOM 0 H HIS A 37 4.150 4.641 7.710 1.00 0.00 H new ATOM 0 HA HIS A 37 6.248 3.529 9.266 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.707 2.757 8.209 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.882 1.516 7.820 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.245 3.142 11.004 1.00 0.00 H new ATOM 0 HE1 HIS A 37 5.356 -0.321 12.222 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.732 1.565 12.949 1.00 0.00 H new ATOM 532 N PHE A 38 6.505 3.325 6.018 1.00 0.00 N ATOM 533 CA PHE A 38 7.416 3.007 4.933 1.00 0.00 C ATOM 534 C PHE A 38 8.141 4.261 4.439 1.00 0.00 C ATOM 535 O PHE A 38 7.511 5.181 3.918 1.00 0.00 O ATOM 536 CB PHE A 38 6.572 2.437 3.790 1.00 0.00 C ATOM 537 CG PHE A 38 5.657 1.285 4.209 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.177 0.046 4.419 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.324 1.500 4.370 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.327 -1.023 4.808 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.474 0.431 4.758 1.00 0.00 C ATOM 542 CZ PHE A 38 3.993 -0.809 4.968 1.00 0.00 C ATOM 0 H PHE A 38 5.643 3.787 5.729 1.00 0.00 H new ATOM 0 HA PHE A 38 8.168 2.297 5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.963 3.236 3.368 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.237 2.091 2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.236 -0.125 4.290 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.912 2.484 4.203 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.740 -2.007 4.977 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.415 0.602 4.886 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.347 -1.623 5.261 1.00 0.00 H new ATOM 551 N PRO A 39 9.488 4.259 4.626 1.00 0.00 N ATOM 552 CA PRO A 39 10.304 5.385 4.205 1.00 0.00 C ATOM 553 C PRO A 39 10.480 5.398 2.686 1.00 0.00 C ATOM 554 O PRO A 39 10.018 6.317 2.011 1.00 0.00 O ATOM 555 CB PRO A 39 11.617 5.221 4.954 1.00 0.00 C ATOM 556 CG PRO A 39 11.662 3.770 5.404 1.00 0.00 C ATOM 557 CD PRO A 39 10.267 3.187 5.239 1.00 0.00 C ATOM 0 HA PRO A 39 9.846 6.346 4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.465 5.457 4.311 1.00 0.00 H new ATOM 0 HB3 PRO A 39 11.666 5.896 5.808 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.383 3.208 4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.983 3.702 6.443 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.281 2.298 4.609 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.845 2.890 6.199 1.00 0.00 H new ATOM 562 N ASN A 40 11.150 4.368 2.191 1.00 0.00 N ATOM 563 CA ASN A 40 11.392 4.249 0.764 1.00 0.00 C ATOM 564 C ASN A 40 10.089 4.513 0.005 1.00 0.00 C ATOM 565 O ASN A 40 10.074 5.271 -0.963 1.00 0.00 O ATOM 566 CB ASN A 40 11.872 2.842 0.402 1.00 0.00 C ATOM 567 CG ASN A 40 12.971 2.893 -0.662 1.00 0.00 C ATOM 568 OD1 ASN A 40 12.737 2.702 -1.843 1.00 0.00 O ATOM 569 ND2 ASN A 40 14.180 3.163 -0.177 1.00 0.00 N ATOM 0 H ASN A 40 11.533 3.608 2.753 1.00 0.00 H new ATOM 0 HA ASN A 40 12.159 4.974 0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.248 2.342 1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.033 2.251 0.035 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.981 3.221 -0.806 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.306 3.313 0.824 1.00 0.00 H new ATOM 575 N ARG A 41 9.029 3.873 0.475 1.00 0.00 N ATOM 576 CA ARG A 41 7.725 4.030 -0.147 1.00 0.00 C ATOM 577 C ARG A 41 7.120 5.386 0.222 1.00 0.00 C ATOM 578 O ARG A 41 7.788 6.223 0.828 1.00 0.00 O ATOM 579 CB ARG A 41 6.770 2.917 0.289 1.00 0.00 C ATOM 580 CG ARG A 41 7.363 1.538 -0.004 1.00 0.00 C ATOM 581 CD ARG A 41 7.263 1.204 -1.494 1.00 0.00 C ATOM 582 NE ARG A 41 7.923 -0.092 -1.767 1.00 0.00 N ATOM 583 CZ ARG A 41 9.252 -0.241 -1.950 1.00 0.00 C ATOM 584 NH1 ARG A 41 10.075 0.827 -1.890 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.734 -1.447 -2.189 1.00 0.00 N ATOM 0 H ARG A 41 9.046 3.245 1.279 1.00 0.00 H new ATOM 0 HA ARG A 41 7.863 3.973 -1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.563 3.008 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.818 3.025 -0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.407 1.513 0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.838 0.781 0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.217 1.159 -1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.732 1.992 -2.084 1.00 0.00 H new ATOM 0 HE ARG A 41 7.337 -0.925 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.694 1.755 -1.705 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.078 0.706 -2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.104 -2.248 -2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.736 -1.577 -2.330 1.00 0.00 H new ATOM 595 N THR A 42 5.863 5.561 -0.158 1.00 0.00 N ATOM 596 CA THR A 42 5.161 6.801 0.126 1.00 0.00 C ATOM 597 C THR A 42 3.653 6.555 0.201 1.00 0.00 C ATOM 598 O THR A 42 3.203 5.412 0.139 1.00 0.00 O ATOM 599 CB THR A 42 5.557 7.823 -0.942 1.00 0.00 C ATOM 600 OG1 THR A 42 5.141 9.072 -0.396 1.00 0.00 O ATOM 601 CG2 THR A 42 4.732 7.682 -2.223 1.00 0.00 C ATOM 0 H THR A 42 5.312 4.865 -0.660 1.00 0.00 H new ATOM 0 HA THR A 42 5.442 7.201 1.100 1.00 0.00 H new ATOM 0 HB THR A 42 6.615 7.710 -1.179 1.00 0.00 H new ATOM 0 HG1 THR A 42 5.361 9.792 -1.023 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.053 8.431 -2.947 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.878 6.686 -2.642 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.676 7.829 -1.994 1.00 0.00 H new ATOM 609 N ASP A 43 2.914 7.646 0.334 1.00 0.00 N ATOM 610 CA ASP A 43 1.465 7.563 0.419 1.00 0.00 C ATOM 611 C ASP A 43 0.904 7.115 -0.933 1.00 0.00 C ATOM 612 O ASP A 43 0.187 6.119 -1.012 1.00 0.00 O ATOM 613 CB ASP A 43 0.854 8.924 0.757 1.00 0.00 C ATOM 614 CG ASP A 43 1.451 10.108 -0.007 1.00 0.00 C ATOM 615 OD1 ASP A 43 0.883 10.575 -1.007 1.00 0.00 O ATOM 616 OD2 ASP A 43 2.561 10.560 0.468 1.00 0.00 O ATOM 0 H ASP A 43 3.291 8.592 0.385 1.00 0.00 H new ATOM 0 HA ASP A 43 1.214 6.850 1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.217 8.885 0.557 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.972 9.103 1.826 1.00 0.00 H new ATOM 621 N GLN A 44 1.254 7.872 -1.962 1.00 0.00 N ATOM 622 CA GLN A 44 0.793 7.566 -3.306 1.00 0.00 C ATOM 623 C GLN A 44 1.073 6.099 -3.641 1.00 0.00 C ATOM 624 O GLN A 44 0.172 5.372 -4.057 1.00 0.00 O ATOM 625 CB GLN A 44 1.443 8.496 -4.333 1.00 0.00 C ATOM 626 CG GLN A 44 0.408 9.017 -5.332 1.00 0.00 C ATOM 627 CD GLN A 44 1.038 9.238 -6.709 1.00 0.00 C ATOM 628 OE1 GLN A 44 2.227 9.480 -6.845 1.00 0.00 O ATOM 629 NE2 GLN A 44 0.179 9.142 -7.720 1.00 0.00 N ATOM 0 H GLN A 44 1.851 8.696 -1.893 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.284 7.729 -3.346 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.915 9.335 -3.822 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.231 7.963 -4.865 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.414 8.306 -5.414 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.016 9.953 -4.967 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.803 8.937 -7.537 1.00 0.00 H new ATOM 0 HE22 GLN A 44 0.503 9.273 -8.678 1.00 0.00 H new ATOM 636 N GLN A 45 2.324 5.709 -3.447 1.00 0.00 N ATOM 637 CA GLN A 45 2.733 4.342 -3.723 1.00 0.00 C ATOM 638 C GLN A 45 1.891 3.361 -2.906 1.00 0.00 C ATOM 639 O GLN A 45 1.344 2.403 -3.451 1.00 0.00 O ATOM 640 CB GLN A 45 4.225 4.149 -3.444 1.00 0.00 C ATOM 641 CG GLN A 45 5.075 4.966 -4.420 1.00 0.00 C ATOM 642 CD GLN A 45 5.153 4.280 -5.786 1.00 0.00 C ATOM 643 OE1 GLN A 45 4.196 3.700 -6.273 1.00 0.00 O ATOM 644 NE2 GLN A 45 6.341 4.378 -6.373 1.00 0.00 N ATOM 0 H GLN A 45 3.068 6.315 -3.102 1.00 0.00 H new ATOM 0 HA GLN A 45 2.566 4.140 -4.781 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.449 4.450 -2.421 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.481 3.093 -3.529 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.648 5.963 -4.533 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.079 5.093 -4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.099 4.878 -5.909 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.495 3.953 -7.287 1.00 0.00 H new ATOM 651 N CYS A 46 1.814 3.632 -1.612 1.00 0.00 N ATOM 652 CA CYS A 46 1.047 2.785 -0.714 1.00 0.00 C ATOM 653 C CYS A 46 -0.372 2.656 -1.270 1.00 0.00 C ATOM 654 O CYS A 46 -0.800 1.563 -1.639 1.00 0.00 O ATOM 655 CB CYS A 46 1.052 3.327 0.718 1.00 0.00 C ATOM 656 SG CYS A 46 2.609 2.860 1.558 1.00 0.00 S ATOM 0 H CYS A 46 2.270 4.426 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 46 1.506 1.798 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.947 4.412 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.199 2.931 1.269 1.00 0.00 H new ATOM 0 HG CYS A 46 3.528 3.740 1.289 1.00 0.00 H new ATOM 661 N GLN A 47 -1.063 3.785 -1.311 1.00 0.00 N ATOM 662 CA GLN A 47 -2.425 3.811 -1.817 1.00 0.00 C ATOM 663 C GLN A 47 -2.497 3.129 -3.184 1.00 0.00 C ATOM 664 O GLN A 47 -3.385 2.313 -3.428 1.00 0.00 O ATOM 665 CB GLN A 47 -2.955 5.245 -1.891 1.00 0.00 C ATOM 666 CG GLN A 47 -4.470 5.259 -2.104 1.00 0.00 C ATOM 667 CD GLN A 47 -5.159 6.163 -1.081 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.577 7.089 -0.541 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.429 5.843 -0.845 1.00 0.00 N ATOM 0 H GLN A 47 -0.705 4.689 -1.002 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.060 3.259 -1.124 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.709 5.776 -0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.465 5.776 -2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.696 5.607 -3.112 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.862 4.245 -2.021 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.855 5.055 -1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.976 6.386 -0.177 1.00 0.00 H new ATOM 676 N TYR A 48 -1.552 3.488 -4.040 1.00 0.00 N ATOM 677 CA TYR A 48 -1.498 2.920 -5.376 1.00 0.00 C ATOM 678 C TYR A 48 -1.348 1.399 -5.319 1.00 0.00 C ATOM 679 O TYR A 48 -2.243 0.668 -5.744 1.00 0.00 O ATOM 680 CB TYR A 48 -0.254 3.518 -6.038 1.00 0.00 C ATOM 681 CG TYR A 48 0.020 2.983 -7.445 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.662 1.773 -7.610 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.376 3.711 -8.549 1.00 0.00 C ATOM 684 CE1 TYR A 48 0.920 1.269 -8.934 1.00 0.00 C ATOM 685 CE2 TYR A 48 -0.118 3.207 -9.874 1.00 0.00 C ATOM 686 CZ TYR A 48 0.518 2.011 -10.000 1.00 0.00 C ATOM 687 OH TYR A 48 0.761 1.535 -11.251 1.00 0.00 O ATOM 0 H TYR A 48 -0.818 4.165 -3.834 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.413 3.143 -5.925 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.367 4.601 -6.088 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.613 3.316 -5.408 1.00 0.00 H new ATOM 0 HD1 TYR A 48 0.971 1.204 -6.746 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.879 4.658 -8.420 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.421 0.323 -9.077 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.422 3.766 -10.747 1.00 0.00 H new ATOM 0 HH TYR A 48 0.418 2.169 -11.915 1.00 0.00 H new ATOM 696 N ARG A 49 -0.213 0.967 -4.792 1.00 0.00 N ATOM 697 CA ARG A 49 0.064 -0.456 -4.675 1.00 0.00 C ATOM 698 C ARG A 49 -1.125 -1.177 -4.039 1.00 0.00 C ATOM 699 O ARG A 49 -1.350 -2.359 -4.298 1.00 0.00 O ATOM 700 CB ARG A 49 1.315 -0.705 -3.830 1.00 0.00 C ATOM 701 CG ARG A 49 1.516 -2.200 -3.576 1.00 0.00 C ATOM 702 CD ARG A 49 2.054 -2.900 -4.826 1.00 0.00 C ATOM 703 NE ARG A 49 2.000 -4.368 -4.645 1.00 0.00 N ATOM 704 CZ ARG A 49 2.804 -5.240 -5.292 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.731 -4.797 -6.169 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.669 -6.531 -5.055 1.00 0.00 N ATOM 0 H ARG A 49 0.526 1.576 -4.441 1.00 0.00 H new ATOM 0 HA ARG A 49 0.234 -0.845 -5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.189 -0.298 -4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.227 -0.180 -2.879 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.210 -2.342 -2.748 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.570 -2.653 -3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.466 -2.611 -5.697 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.080 -2.586 -5.016 1.00 0.00 H new ATOM 0 HE ARG A 49 1.313 -4.745 -3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.828 -3.797 -6.347 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.334 -5.462 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.966 -6.857 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.268 -7.203 -5.535 1.00 0.00 H new ATOM 716 N TRP A 50 -1.856 -0.437 -3.217 1.00 0.00 N ATOM 717 CA TRP A 50 -3.016 -0.993 -2.542 1.00 0.00 C ATOM 718 C TRP A 50 -4.173 -1.028 -3.542 1.00 0.00 C ATOM 719 O TRP A 50 -4.678 -2.099 -3.875 1.00 0.00 O ATOM 720 CB TRP A 50 -3.345 -0.199 -1.275 1.00 0.00 C ATOM 721 CG TRP A 50 -4.772 -0.406 -0.764 1.00 0.00 C ATOM 722 CD1 TRP A 50 -5.907 0.112 -1.254 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.173 -1.214 0.362 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.006 -0.302 -0.528 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.545 -1.133 0.486 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.402 -1.988 1.248 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.266 -1.802 1.483 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.136 -2.650 2.238 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.518 -2.579 2.376 1.00 0.00 C ATOM 0 H TRP A 50 -1.667 0.542 -3.004 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.816 -2.010 -2.205 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.644 -0.481 -0.489 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.191 0.862 -1.473 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -5.956 0.770 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -7.977 -0.045 -0.704 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.328 -2.065 1.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.340 -1.723 1.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.591 -3.259 2.944 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.012 -3.121 3.169 1.00 0.00 H new ATOM 739 N LEU A 51 -4.560 0.156 -3.995 1.00 0.00 N ATOM 740 CA LEU A 51 -5.648 0.274 -4.950 1.00 0.00 C ATOM 741 C LEU A 51 -5.274 -0.467 -6.236 1.00 0.00 C ATOM 742 O LEU A 51 -6.110 -0.642 -7.121 1.00 0.00 O ATOM 743 CB LEU A 51 -6.010 1.744 -5.170 1.00 0.00 C ATOM 744 CG LEU A 51 -6.847 2.400 -4.071 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.228 3.832 -4.452 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.074 1.551 -3.735 1.00 0.00 C ATOM 0 H LEU A 51 -4.139 1.042 -3.718 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.550 -0.198 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.087 2.312 -5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.553 1.827 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.239 2.458 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.823 4.275 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.324 4.422 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.810 3.821 -5.374 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.651 2.040 -2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.693 1.438 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.753 0.568 -3.390 1.00 0.00 H new ATOM 757 N ARG A 52 -4.017 -0.882 -6.297 1.00 0.00 N ATOM 758 CA ARG A 52 -3.522 -1.600 -7.459 1.00 0.00 C ATOM 759 C ARG A 52 -3.424 -3.097 -7.157 1.00 0.00 C ATOM 760 O ARG A 52 -3.861 -3.926 -7.955 1.00 0.00 O ATOM 761 CB ARG A 52 -2.147 -1.081 -7.884 1.00 0.00 C ATOM 762 CG ARG A 52 -2.266 0.267 -8.596 1.00 0.00 C ATOM 763 CD ARG A 52 -3.326 0.215 -9.698 1.00 0.00 C ATOM 764 NE ARG A 52 -3.038 1.238 -10.727 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.802 1.449 -11.820 1.00 0.00 C ATOM 766 NH1 ARG A 52 -4.909 0.707 -12.035 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.450 2.390 -12.675 1.00 0.00 N ATOM 0 H ARG A 52 -3.327 -0.735 -5.561 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.227 -1.436 -8.274 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.506 -0.978 -7.008 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.670 -1.804 -8.545 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.525 1.042 -7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.303 0.541 -9.026 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.341 -0.776 -10.153 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.314 0.385 -9.271 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.210 1.821 -10.603 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.173 -0.019 -11.369 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.481 0.873 -12.863 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.611 2.945 -12.505 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.016 2.562 -13.506 1.00 0.00 H new ATOM 777 N VAL A 53 -2.847 -3.399 -6.002 1.00 0.00 N ATOM 778 CA VAL A 53 -2.686 -4.780 -5.585 1.00 0.00 C ATOM 779 C VAL A 53 -3.637 -5.071 -4.421 1.00 0.00 C ATOM 780 O VAL A 53 -4.518 -5.923 -4.533 1.00 0.00 O ATOM 781 CB VAL A 53 -1.221 -5.056 -5.243 1.00 0.00 C ATOM 782 CG1 VAL A 53 -1.019 -6.515 -4.829 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.306 -4.686 -6.411 1.00 0.00 C ATOM 0 H VAL A 53 -2.486 -2.710 -5.343 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.949 -5.457 -6.397 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.952 -4.427 -4.394 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.031 -6.684 -4.591 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.629 -6.732 -3.952 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.315 -7.170 -5.648 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.730 -4.892 -6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.577 -5.276 -7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.418 -3.626 -6.639 1.00 0.00 H new ATOM 793 N LEU A 54 -3.426 -4.348 -3.332 1.00 0.00 N ATOM 794 CA LEU A 54 -4.253 -4.517 -2.149 1.00 0.00 C ATOM 795 C LEU A 54 -5.613 -3.854 -2.384 1.00 0.00 C ATOM 796 O LEU A 54 -5.931 -2.846 -1.755 1.00 0.00 O ATOM 797 CB LEU A 54 -3.523 -4.002 -0.907 1.00 0.00 C ATOM 798 CG LEU A 54 -2.008 -4.212 -0.884 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.400 -3.669 0.411 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.655 -5.683 -1.111 1.00 0.00 C ATOM 0 H LEU A 54 -2.694 -3.643 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.442 -5.574 -1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.723 -2.935 -0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.951 -4.489 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.571 -3.646 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.322 -3.831 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.606 -2.602 0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.838 -4.188 1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.572 -5.805 -1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.104 -6.290 -0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.037 -6.004 -2.080 1.00 0.00 H new ATOM 811 N SER A 55 -6.376 -4.448 -3.289 1.00 0.00 N ATOM 812 CA SER A 55 -7.693 -3.927 -3.614 1.00 0.00 C ATOM 813 C SER A 55 -8.627 -5.074 -4.006 1.00 0.00 C ATOM 814 O SER A 55 -8.637 -5.505 -5.159 1.00 0.00 O ATOM 815 CB SER A 55 -7.616 -2.896 -4.741 1.00 0.00 C ATOM 816 OG SER A 55 -8.842 -2.190 -4.904 1.00 0.00 O ATOM 0 H SER A 55 -6.108 -5.285 -3.807 1.00 0.00 H new ATOM 0 HA SER A 55 -8.091 -3.428 -2.730 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.815 -2.187 -4.530 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.360 -3.398 -5.674 1.00 0.00 H new ATOM 0 HG SER A 55 -8.751 -1.540 -5.632 1.00 0.00 H new ATOM 821 N GLY A 56 -9.388 -5.537 -3.026 1.00 0.00 N ATOM 822 CA GLY A 56 -10.323 -6.626 -3.255 1.00 0.00 C ATOM 823 C GLY A 56 -10.348 -7.587 -2.065 1.00 0.00 C ATOM 824 O GLY A 56 -9.391 -7.651 -1.295 1.00 0.00 O ATOM 0 H GLY A 56 -9.377 -5.178 -2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.322 -6.223 -3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.042 -7.167 -4.158 1.00 0.00 H new ATOM 828 N PRO A 57 -11.481 -8.329 -1.949 1.00 0.00 N ATOM 829 CA PRO A 57 -11.643 -9.284 -0.866 1.00 0.00 C ATOM 830 C PRO A 57 -10.805 -10.540 -1.111 1.00 0.00 C ATOM 831 O PRO A 57 -10.150 -10.661 -2.146 1.00 0.00 O ATOM 832 CB PRO A 57 -13.136 -9.567 -0.810 1.00 0.00 C ATOM 833 CG PRO A 57 -13.694 -9.124 -2.152 1.00 0.00 C ATOM 834 CD PRO A 57 -12.636 -8.279 -2.842 1.00 0.00 C ATOM 0 HA PRO A 57 -11.288 -8.899 0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -13.327 -10.626 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -13.607 -9.022 0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -13.949 -9.989 -2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -14.610 -8.550 -2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -12.392 -8.677 -3.827 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -12.980 -7.255 -2.988 1.00 0.00 H new ATOM 839 N SER A 58 -10.852 -11.443 -0.144 1.00 0.00 N ATOM 840 CA SER A 58 -10.105 -12.685 -0.242 1.00 0.00 C ATOM 841 C SER A 58 -11.053 -13.841 -0.572 1.00 0.00 C ATOM 842 O SER A 58 -12.256 -13.750 -0.333 1.00 0.00 O ATOM 843 CB SER A 58 -9.346 -12.976 1.054 1.00 0.00 C ATOM 844 OG SER A 58 -10.227 -13.213 2.148 1.00 0.00 O ATOM 0 H SER A 58 -11.396 -11.339 0.712 1.00 0.00 H new ATOM 0 HA SER A 58 -9.374 -12.581 -1.044 1.00 0.00 H new ATOM 0 HB2 SER A 58 -8.704 -13.845 0.911 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.695 -12.134 1.289 1.00 0.00 H new ATOM 0 HG SER A 58 -9.703 -13.396 2.956 1.00 0.00 H new ATOM 849 N SER A 59 -10.475 -14.901 -1.118 1.00 0.00 N ATOM 850 CA SER A 59 -11.253 -16.072 -1.483 1.00 0.00 C ATOM 851 C SER A 59 -12.046 -16.572 -0.274 1.00 0.00 C ATOM 852 O SER A 59 -11.578 -16.479 0.860 1.00 0.00 O ATOM 853 CB SER A 59 -10.351 -17.184 -2.024 1.00 0.00 C ATOM 854 OG SER A 59 -9.663 -17.868 -0.980 1.00 0.00 O ATOM 0 H SER A 59 -9.477 -14.973 -1.316 1.00 0.00 H new ATOM 0 HA SER A 59 -11.949 -15.788 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 59 -10.952 -17.896 -2.589 1.00 0.00 H new ATOM 0 HB3 SER A 59 -9.626 -16.758 -2.718 1.00 0.00 H new ATOM 0 HG SER A 59 -9.099 -18.571 -1.365 1.00 0.00 H new ATOM 859 N GLY A 60 -13.231 -17.091 -0.557 1.00 0.00 N ATOM 860 CA GLY A 60 -14.094 -17.606 0.493 1.00 0.00 C ATOM 861 C GLY A 60 -13.301 -18.462 1.482 1.00 0.00 C ATOM 862 O GLY A 60 -13.374 -19.689 1.443 1.00 0.00 O ATOM 0 H GLY A 60 -13.615 -17.166 -1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -14.566 -16.777 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.895 -18.200 0.052 1.00 0.00 H new TER 866 GLY A 60