USER MOD reduce.3.24.130724 H: found=0, std=0, add=610, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 606 hydrogens (9 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 30 SER OG : rot 117:sc= 0.513 USER MOD Set 1.2: A 72 THR OG1 : rot 171:sc= 0.503 USER MOD Set 2.1: A 25 GLN : amide:sc= -2.58 K(o=-3.8,f=-0.072) USER MOD Set 2.2: A 64 LYS NZ :NH3+ -149:sc= -0.232 (180deg=-2.11!) USER MOD Set 2.3: A 68 GLN : amide:sc= -1 K(o=-3.8,f=-11!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 47:sc= 0.369 USER MOD Single : A 7 SER OG : rot -17:sc= 0.925! USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -2.1! USER MOD Single : A 19 GLN : amide:sc= -15.3! C(o=-15!,f=-19!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 40:sc= 1.07 USER MOD Single : A 34 THR OG1 : rot -60:sc= -0.171 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.407 X(o=-0.41,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 170:sc= 0.586 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -118:sc= 1.18 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.507 -12.620 8.262 1.00 0.00 N ATOM 2 CA GLY A 1 -28.852 -13.263 6.963 1.00 0.00 C ATOM 3 C GLY A 1 -28.030 -12.623 5.842 1.00 0.00 C ATOM 4 O GLY A 1 -26.838 -12.832 5.736 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.066 -13.055 9.024 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.494 -12.752 8.457 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.720 -11.603 8.214 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.651 -14.333 7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.917 -13.147 6.759 1.00 0.00 H new ATOM 7 N ASP A 2 -28.658 -11.845 5.003 1.00 0.00 N ATOM 8 CA ASP A 2 -27.912 -11.193 3.890 1.00 0.00 C ATOM 9 C ASP A 2 -27.182 -9.947 4.400 1.00 0.00 C ATOM 10 O ASP A 2 -27.679 -8.842 4.305 1.00 0.00 O ATOM 11 CB ASP A 2 -28.983 -10.806 2.868 1.00 0.00 C ATOM 12 CG ASP A 2 -28.363 -9.911 1.793 1.00 0.00 C ATOM 13 OD1 ASP A 2 -27.532 -10.403 1.048 1.00 0.00 O ATOM 14 OD2 ASP A 2 -28.731 -8.749 1.734 1.00 0.00 O ATOM 0 H ASP A 2 -29.655 -11.633 5.040 1.00 0.00 H new ATOM 0 HA ASP A 2 -27.156 -11.850 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -29.406 -11.701 2.412 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -29.802 -10.284 3.363 1.00 0.00 H new ATOM 19 N THR A 3 -26.007 -10.117 4.940 1.00 0.00 N ATOM 20 CA THR A 3 -25.246 -8.943 5.456 1.00 0.00 C ATOM 21 C THR A 3 -24.154 -8.541 4.461 1.00 0.00 C ATOM 22 O THR A 3 -22.984 -8.793 4.672 1.00 0.00 O ATOM 23 CB THR A 3 -24.624 -9.420 6.770 1.00 0.00 C ATOM 24 OG1 THR A 3 -23.876 -10.605 6.537 1.00 0.00 O ATOM 25 CG2 THR A 3 -25.732 -9.705 7.787 1.00 0.00 C ATOM 0 H THR A 3 -25.540 -11.018 5.047 1.00 0.00 H new ATOM 0 HA THR A 3 -25.882 -8.070 5.599 1.00 0.00 H new ATOM 0 HB THR A 3 -23.964 -8.646 7.162 1.00 0.00 H new ATOM 0 HG1 THR A 3 -23.305 -10.482 5.750 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.288 -10.045 8.723 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.304 -8.795 7.966 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.393 -10.479 7.397 1.00 0.00 H new ATOM 33 N LEU A 4 -24.527 -7.918 3.378 1.00 0.00 N ATOM 34 CA LEU A 4 -23.510 -7.500 2.370 1.00 0.00 C ATOM 35 C LEU A 4 -24.123 -6.496 1.389 1.00 0.00 C ATOM 36 O LEU A 4 -24.010 -6.639 0.188 1.00 0.00 O ATOM 37 CB LEU A 4 -23.120 -8.788 1.645 1.00 0.00 C ATOM 38 CG LEU A 4 -21.596 -8.914 1.613 1.00 0.00 C ATOM 39 CD1 LEU A 4 -21.209 -10.297 1.087 1.00 0.00 C ATOM 40 CD2 LEU A 4 -21.018 -7.838 0.691 1.00 0.00 C ATOM 0 H LEU A 4 -25.491 -7.680 3.146 1.00 0.00 H new ATOM 0 HA LEU A 4 -22.649 -7.013 2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -23.556 -9.649 2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -23.516 -8.781 0.630 1.00 0.00 H new ATOM 0 HG LEU A 4 -21.198 -8.785 2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.123 -10.387 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -21.623 -11.064 1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -21.605 -10.427 0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -19.932 -7.925 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -21.416 -7.969 -0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -21.294 -6.852 1.065 1.00 0.00 H new ATOM 52 N GLY A 5 -24.770 -5.481 1.892 1.00 0.00 N ATOM 53 CA GLY A 5 -25.389 -4.469 0.989 1.00 0.00 C ATOM 54 C GLY A 5 -24.293 -3.734 0.217 1.00 0.00 C ATOM 55 O GLY A 5 -23.893 -2.644 0.575 1.00 0.00 O ATOM 0 H GLY A 5 -24.897 -5.308 2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -26.073 -4.956 0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -25.977 -3.759 1.570 1.00 0.00 H new ATOM 59 N ALA A 6 -23.807 -4.319 -0.843 1.00 0.00 N ATOM 60 CA ALA A 6 -22.737 -3.650 -1.638 1.00 0.00 C ATOM 61 C ALA A 6 -23.361 -2.733 -2.695 1.00 0.00 C ATOM 62 O ALA A 6 -24.495 -2.912 -3.092 1.00 0.00 O ATOM 63 CB ALA A 6 -21.967 -4.790 -2.305 1.00 0.00 C ATOM 0 H ALA A 6 -24.104 -5.230 -1.193 1.00 0.00 H new ATOM 0 HA ALA A 6 -22.089 -3.029 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -21.160 -4.378 -2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -21.549 -5.444 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -22.642 -5.362 -2.941 1.00 0.00 H new ATOM 69 N SER A 7 -22.629 -1.756 -3.154 1.00 0.00 N ATOM 70 CA SER A 7 -23.183 -0.831 -4.184 1.00 0.00 C ATOM 71 C SER A 7 -22.472 -1.045 -5.524 1.00 0.00 C ATOM 72 O SER A 7 -22.593 -0.250 -6.435 1.00 0.00 O ATOM 73 CB SER A 7 -22.906 0.572 -3.649 1.00 0.00 C ATOM 74 OG SER A 7 -23.204 1.529 -4.657 1.00 0.00 O ATOM 0 H SER A 7 -21.672 -1.558 -2.861 1.00 0.00 H new ATOM 0 HA SER A 7 -24.246 -0.997 -4.358 1.00 0.00 H new ATOM 0 HB2 SER A 7 -23.511 0.761 -2.762 1.00 0.00 H new ATOM 0 HB3 SER A 7 -21.862 0.659 -3.347 1.00 0.00 H new ATOM 0 HG SER A 7 -23.246 1.084 -5.529 1.00 0.00 H new ATOM 80 N TRP A 8 -21.733 -2.112 -5.650 1.00 0.00 N ATOM 81 CA TRP A 8 -21.015 -2.375 -6.931 1.00 0.00 C ATOM 82 C TRP A 8 -20.924 -3.884 -7.180 1.00 0.00 C ATOM 83 O TRP A 8 -20.924 -4.675 -6.259 1.00 0.00 O ATOM 84 CB TRP A 8 -19.617 -1.780 -6.742 1.00 0.00 C ATOM 85 CG TRP A 8 -19.692 -0.573 -5.861 1.00 0.00 C ATOM 86 CD1 TRP A 8 -19.600 -0.591 -4.512 1.00 0.00 C ATOM 87 CD2 TRP A 8 -19.871 0.823 -6.241 1.00 0.00 C ATOM 88 NE1 TRP A 8 -19.711 0.704 -4.039 1.00 0.00 N ATOM 89 CE2 TRP A 8 -19.880 1.611 -5.066 1.00 0.00 C ATOM 90 CE3 TRP A 8 -20.026 1.474 -7.478 1.00 0.00 C ATOM 91 CZ2 TRP A 8 -20.036 2.997 -5.116 1.00 0.00 C ATOM 92 CZ3 TRP A 8 -20.183 2.870 -7.532 1.00 0.00 C ATOM 93 CH2 TRP A 8 -20.188 3.629 -6.353 1.00 0.00 C ATOM 0 H TRP A 8 -21.595 -2.813 -4.923 1.00 0.00 H new ATOM 0 HA TRP A 8 -21.528 -1.936 -7.787 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -18.953 -2.523 -6.300 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -19.194 -1.509 -7.709 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -19.462 -1.473 -3.903 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -19.673 0.958 -3.052 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -20.024 0.898 -8.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -20.039 3.577 -4.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -20.300 3.361 -8.487 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -20.309 4.701 -6.401 1.00 0.00 H new ATOM 104 N HIS A 9 -20.843 -4.287 -8.419 1.00 0.00 N ATOM 105 CA HIS A 9 -20.749 -5.745 -8.724 1.00 0.00 C ATOM 106 C HIS A 9 -19.406 -6.299 -8.234 1.00 0.00 C ATOM 107 O HIS A 9 -18.648 -6.869 -8.991 1.00 0.00 O ATOM 108 CB HIS A 9 -20.840 -5.835 -10.248 1.00 0.00 C ATOM 109 CG HIS A 9 -21.676 -7.025 -10.633 1.00 0.00 C ATOM 110 ND1 HIS A 9 -21.117 -8.264 -10.902 1.00 0.00 N ATOM 111 CD2 HIS A 9 -23.030 -7.179 -10.799 1.00 0.00 C ATOM 112 CE1 HIS A 9 -22.123 -9.102 -11.215 1.00 0.00 C ATOM 113 NE2 HIS A 9 -23.309 -8.492 -11.167 1.00 0.00 N ATOM 0 H HIS A 9 -20.838 -3.672 -9.232 1.00 0.00 H new ATOM 0 HA HIS A 9 -21.532 -6.323 -8.233 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -21.280 -4.923 -10.651 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -19.842 -5.924 -10.678 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -23.766 -6.400 -10.665 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -21.987 -10.142 -11.474 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -24.224 -8.900 -11.359 1.00 0.00 H new ATOM 121 N ARG A 10 -19.111 -6.132 -6.971 1.00 0.00 N ATOM 122 CA ARG A 10 -17.819 -6.644 -6.428 1.00 0.00 C ATOM 123 C ARG A 10 -16.703 -6.465 -7.460 1.00 0.00 C ATOM 124 O ARG A 10 -16.097 -7.422 -7.897 1.00 0.00 O ATOM 125 CB ARG A 10 -18.064 -8.127 -6.148 1.00 0.00 C ATOM 126 CG ARG A 10 -19.396 -8.294 -5.415 1.00 0.00 C ATOM 127 CD ARG A 10 -19.408 -9.632 -4.671 1.00 0.00 C ATOM 128 NE ARG A 10 -19.803 -10.637 -5.696 1.00 0.00 N ATOM 129 CZ ARG A 10 -20.911 -11.313 -5.554 1.00 0.00 C ATOM 130 NH1 ARG A 10 -22.028 -10.843 -6.040 1.00 0.00 N ATOM 131 NH2 ARG A 10 -20.903 -12.458 -4.928 1.00 0.00 N ATOM 0 H ARG A 10 -19.710 -5.663 -6.292 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.507 -6.109 -5.531 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.078 -8.687 -7.083 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.252 -8.533 -5.546 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -19.541 -7.474 -4.712 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -20.221 -8.254 -6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.428 -9.860 -4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -20.114 -9.616 -3.841 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.208 -10.797 -6.509 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -22.035 -9.948 -6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -22.894 -11.370 -5.930 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.030 -12.826 -4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.769 -12.985 -4.818 1.00 0.00 H new ATOM 145 N PRO A 11 -16.476 -5.231 -7.815 1.00 0.00 N ATOM 146 CA PRO A 11 -15.435 -4.898 -8.808 1.00 0.00 C ATOM 147 C PRO A 11 -14.074 -4.732 -8.126 1.00 0.00 C ATOM 148 O PRO A 11 -13.481 -3.673 -8.155 1.00 0.00 O ATOM 149 CB PRO A 11 -15.917 -3.570 -9.380 1.00 0.00 C ATOM 150 CG PRO A 11 -16.777 -2.953 -8.312 1.00 0.00 C ATOM 151 CD PRO A 11 -17.167 -4.037 -7.332 1.00 0.00 C ATOM 0 HA PRO A 11 -15.300 -5.669 -9.567 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -15.076 -2.922 -9.628 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -16.483 -3.722 -10.299 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -16.236 -2.156 -7.802 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.666 -2.502 -8.753 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.860 -3.784 -6.317 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -18.247 -4.184 -7.311 1.00 0.00 H new ATOM 159 N ASP A 12 -13.571 -5.769 -7.513 1.00 0.00 N ATOM 160 CA ASP A 12 -12.249 -5.659 -6.832 1.00 0.00 C ATOM 161 C ASP A 12 -11.865 -6.993 -6.186 1.00 0.00 C ATOM 162 O ASP A 12 -12.267 -7.294 -5.079 1.00 0.00 O ATOM 163 CB ASP A 12 -12.443 -4.583 -5.763 1.00 0.00 C ATOM 164 CG ASP A 12 -11.303 -4.661 -4.745 1.00 0.00 C ATOM 165 OD1 ASP A 12 -10.200 -4.996 -5.145 1.00 0.00 O ATOM 166 OD2 ASP A 12 -11.553 -4.386 -3.583 1.00 0.00 O ATOM 0 H ASP A 12 -14.016 -6.685 -7.454 1.00 0.00 H new ATOM 0 HA ASP A 12 -11.450 -5.406 -7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.465 -3.596 -6.225 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.401 -4.722 -5.263 1.00 0.00 H new ATOM 171 N LYS A 13 -11.083 -7.789 -6.862 1.00 0.00 N ATOM 172 CA LYS A 13 -10.668 -9.097 -6.278 1.00 0.00 C ATOM 173 C LYS A 13 -9.949 -8.861 -4.947 1.00 0.00 C ATOM 174 O LYS A 13 -10.166 -7.868 -4.282 1.00 0.00 O ATOM 175 CB LYS A 13 -9.714 -9.708 -7.305 1.00 0.00 C ATOM 176 CG LYS A 13 -9.767 -11.233 -7.208 1.00 0.00 C ATOM 177 CD LYS A 13 -10.513 -11.797 -8.419 1.00 0.00 C ATOM 178 CE LYS A 13 -9.520 -12.496 -9.352 1.00 0.00 C ATOM 179 NZ LYS A 13 -9.915 -12.068 -10.724 1.00 0.00 N ATOM 0 H LYS A 13 -10.714 -7.591 -7.792 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.515 -9.753 -6.077 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.990 -9.387 -8.309 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.698 -9.357 -7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.757 -11.641 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.268 -11.532 -6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.278 -12.501 -8.092 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.024 -10.994 -8.950 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.494 -12.204 -9.127 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.574 -13.579 -9.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.280 -12.507 -11.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.894 -12.365 -10.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.848 -11.033 -10.798 1.00 0.00 H new ATOM 193 N CYS A 14 -9.093 -9.761 -4.553 1.00 0.00 N ATOM 194 CA CYS A 14 -8.364 -9.574 -3.265 1.00 0.00 C ATOM 195 C CYS A 14 -7.112 -8.719 -3.488 1.00 0.00 C ATOM 196 O CYS A 14 -7.203 -7.547 -3.797 1.00 0.00 O ATOM 197 CB CYS A 14 -7.994 -10.985 -2.804 1.00 0.00 C ATOM 198 SG CYS A 14 -9.467 -11.821 -2.160 1.00 0.00 S ATOM 0 H CYS A 14 -8.866 -10.615 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.966 -9.057 -2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.576 -11.552 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.225 -10.936 -2.033 1.00 0.00 H new ATOM 203 N CYS A 15 -5.943 -9.285 -3.335 1.00 0.00 N ATOM 204 CA CYS A 15 -4.702 -8.483 -3.542 1.00 0.00 C ATOM 205 C CYS A 15 -3.456 -9.356 -3.350 1.00 0.00 C ATOM 206 O CYS A 15 -3.510 -10.565 -3.454 1.00 0.00 O ATOM 207 CB CYS A 15 -4.764 -7.390 -2.472 1.00 0.00 C ATOM 208 SG CYS A 15 -4.481 -8.115 -0.840 1.00 0.00 S ATOM 0 H CYS A 15 -5.795 -10.261 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.640 -8.072 -4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.014 -6.626 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.736 -6.898 -2.498 1.00 0.00 H new ATOM 213 N LEU A 16 -2.333 -8.748 -3.067 1.00 0.00 N ATOM 214 CA LEU A 16 -1.077 -9.532 -2.862 1.00 0.00 C ATOM 215 C LEU A 16 -1.070 -10.164 -1.470 1.00 0.00 C ATOM 216 O LEU A 16 -0.031 -10.492 -0.933 1.00 0.00 O ATOM 217 CB LEU A 16 0.048 -8.501 -2.967 1.00 0.00 C ATOM 218 CG LEU A 16 1.108 -9.000 -3.951 1.00 0.00 C ATOM 219 CD1 LEU A 16 1.902 -7.811 -4.494 1.00 0.00 C ATOM 220 CD2 LEU A 16 2.057 -9.959 -3.229 1.00 0.00 C ATOM 0 H LEU A 16 -2.231 -7.738 -2.969 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.974 -10.340 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.352 -7.544 -3.301 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.496 -8.335 -1.987 1.00 0.00 H new ATOM 0 HG LEU A 16 0.622 -9.519 -4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.657 -8.167 -5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.226 -7.126 -5.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.389 -7.292 -3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.814 -10.317 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.542 -9.438 -2.404 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.492 -10.807 -2.841 1.00 0.00 H new ATOM 232 N GLY A 17 -2.215 -10.316 -0.875 1.00 0.00 N ATOM 233 CA GLY A 17 -2.269 -10.901 0.492 1.00 0.00 C ATOM 234 C GLY A 17 -1.869 -9.810 1.480 1.00 0.00 C ATOM 235 O GLY A 17 -2.686 -9.303 2.209 1.00 0.00 O ATOM 0 H GLY A 17 -3.118 -10.061 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.272 -11.267 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.594 -11.754 0.570 1.00 0.00 H new ATOM 239 N TYR A 18 -0.611 -9.449 1.474 1.00 0.00 N ATOM 240 CA TYR A 18 -0.086 -8.371 2.366 1.00 0.00 C ATOM 241 C TYR A 18 1.417 -8.211 2.136 1.00 0.00 C ATOM 242 O TYR A 18 2.177 -9.156 2.216 1.00 0.00 O ATOM 243 CB TYR A 18 -0.384 -8.814 3.795 1.00 0.00 C ATOM 244 CG TYR A 18 -1.727 -8.265 4.243 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.547 -7.557 3.347 1.00 0.00 C ATOM 246 CD2 TYR A 18 -2.151 -8.460 5.564 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.780 -7.052 3.771 1.00 0.00 C ATOM 248 CE2 TYR A 18 -3.384 -7.952 5.988 1.00 0.00 C ATOM 249 CZ TYR A 18 -4.199 -7.248 5.092 1.00 0.00 C ATOM 250 OH TYR A 18 -5.414 -6.748 5.511 1.00 0.00 O ATOM 0 H TYR A 18 0.094 -9.870 0.869 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.550 -7.406 2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.390 -9.902 3.853 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.402 -8.464 4.464 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.224 -7.403 2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.525 -9.003 6.256 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.409 -6.511 3.079 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.708 -8.103 7.007 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.552 -6.973 6.455 1.00 0.00 H new ATOM 260 N GLN A 19 1.843 -7.019 1.833 1.00 0.00 N ATOM 261 CA GLN A 19 3.288 -6.776 1.573 1.00 0.00 C ATOM 262 C GLN A 19 4.135 -7.236 2.761 1.00 0.00 C ATOM 263 O GLN A 19 3.892 -6.871 3.894 1.00 0.00 O ATOM 264 CB GLN A 19 3.397 -5.258 1.367 1.00 0.00 C ATOM 265 CG GLN A 19 4.765 -4.755 1.823 1.00 0.00 C ATOM 266 CD GLN A 19 5.776 -4.944 0.693 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.485 -4.025 0.336 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.876 -6.106 0.116 1.00 0.00 N ATOM 0 H GLN A 19 1.247 -6.195 1.753 1.00 0.00 H new ATOM 0 HA GLN A 19 3.654 -7.331 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.246 -5.016 0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.611 -4.751 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.704 -3.702 2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.088 -5.300 2.710 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.280 -6.878 0.416 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.550 -6.245 -0.637 1.00 0.00 H new ATOM 277 N LYS A 20 5.141 -8.023 2.501 1.00 0.00 N ATOM 278 CA LYS A 20 6.027 -8.498 3.602 1.00 0.00 C ATOM 279 C LYS A 20 7.258 -7.595 3.680 1.00 0.00 C ATOM 280 O LYS A 20 7.715 -7.233 4.746 1.00 0.00 O ATOM 281 CB LYS A 20 6.424 -9.923 3.210 1.00 0.00 C ATOM 282 CG LYS A 20 6.031 -10.890 4.329 1.00 0.00 C ATOM 283 CD LYS A 20 7.230 -11.123 5.250 1.00 0.00 C ATOM 284 CE LYS A 20 8.141 -12.193 4.643 1.00 0.00 C ATOM 285 NZ LYS A 20 7.869 -13.423 5.438 1.00 0.00 N ATOM 0 H LYS A 20 5.389 -8.359 1.571 1.00 0.00 H new ATOM 0 HA LYS A 20 5.541 -8.475 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.930 -10.206 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.498 -9.976 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.196 -10.483 4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.696 -11.837 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.783 -10.194 5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.889 -11.438 6.236 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.919 -12.348 3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.190 -11.903 4.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.457 -14.204 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.095 -13.247 6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.865 -13.678 5.350 1.00 0.00 H new ATOM 299 N ARG A 21 7.784 -7.216 2.547 1.00 0.00 N ATOM 300 CA ARG A 21 8.974 -6.319 2.530 1.00 0.00 C ATOM 301 C ARG A 21 8.529 -4.871 2.697 1.00 0.00 C ATOM 302 O ARG A 21 7.367 -4.552 2.563 1.00 0.00 O ATOM 303 CB ARG A 21 9.612 -6.533 1.157 1.00 0.00 C ATOM 304 CG ARG A 21 10.623 -7.678 1.240 1.00 0.00 C ATOM 305 CD ARG A 21 11.050 -8.089 -0.172 1.00 0.00 C ATOM 306 NE ARG A 21 11.967 -7.006 -0.625 1.00 0.00 N ATOM 307 CZ ARG A 21 13.259 -7.189 -0.593 1.00 0.00 C ATOM 308 NH1 ARG A 21 13.790 -7.941 0.332 1.00 0.00 N ATOM 309 NH2 ARG A 21 14.021 -6.621 -1.488 1.00 0.00 N ATOM 0 H ARG A 21 7.438 -7.491 1.628 1.00 0.00 H new ATOM 0 HA ARG A 21 9.674 -6.535 3.337 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.844 -6.764 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.107 -5.619 0.827 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.493 -7.367 1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.182 -8.529 1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.553 -9.056 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.189 -8.181 -0.834 1.00 0.00 H new ATOM 0 HE ARG A 21 11.585 -6.121 -0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.195 -8.386 1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.800 -8.083 0.356 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.607 -6.034 -2.212 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.031 -6.764 -1.463 1.00 0.00 H new ATOM 323 N PRO A 22 9.482 -4.046 2.993 1.00 0.00 N ATOM 324 CA PRO A 22 9.210 -2.608 3.190 1.00 0.00 C ATOM 325 C PRO A 22 8.908 -1.917 1.865 1.00 0.00 C ATOM 326 O PRO A 22 9.552 -2.150 0.861 1.00 0.00 O ATOM 327 CB PRO A 22 10.493 -2.080 3.807 1.00 0.00 C ATOM 328 CG PRO A 22 11.558 -3.047 3.384 1.00 0.00 C ATOM 329 CD PRO A 22 10.895 -4.377 3.171 1.00 0.00 C ATOM 0 HA PRO A 22 8.337 -2.426 3.816 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.714 -1.072 3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.416 -2.029 4.893 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.043 -2.708 2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.334 -3.122 4.146 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.298 -4.888 2.297 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.045 -5.039 4.024 1.00 0.00 H new ATOM 337 N LEU A 23 7.922 -1.073 1.866 1.00 0.00 N ATOM 338 CA LEU A 23 7.540 -0.352 0.625 1.00 0.00 C ATOM 339 C LEU A 23 7.503 1.157 0.866 1.00 0.00 C ATOM 340 O LEU A 23 6.910 1.624 1.819 1.00 0.00 O ATOM 341 CB LEU A 23 6.156 -0.884 0.287 1.00 0.00 C ATOM 342 CG LEU A 23 6.258 -1.746 -0.960 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.978 -2.568 -1.126 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.452 -0.841 -2.179 1.00 0.00 C ATOM 0 H LEU A 23 7.356 -0.848 2.684 1.00 0.00 H new ATOM 0 HA LEU A 23 8.251 -0.512 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.762 -1.468 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.464 -0.059 0.120 1.00 0.00 H new ATOM 0 HG LEU A 23 7.106 -2.424 -0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.055 -3.185 -2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.841 -3.209 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.124 -1.897 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.526 -1.453 -3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.602 -0.165 -2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.366 -0.260 -2.059 1.00 0.00 H new ATOM 356 N PRO A 24 8.148 1.872 -0.016 1.00 0.00 N ATOM 357 CA PRO A 24 8.204 3.349 0.087 1.00 0.00 C ATOM 358 C PRO A 24 6.859 3.969 -0.302 1.00 0.00 C ATOM 359 O PRO A 24 5.918 3.282 -0.642 1.00 0.00 O ATOM 360 CB PRO A 24 9.287 3.737 -0.916 1.00 0.00 C ATOM 361 CG PRO A 24 9.316 2.619 -1.908 1.00 0.00 C ATOM 362 CD PRO A 24 8.881 1.371 -1.183 1.00 0.00 C ATOM 0 HA PRO A 24 8.417 3.697 1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.056 4.687 -1.399 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.254 3.855 -0.427 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.651 2.830 -2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.318 2.496 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.249 0.745 -1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.736 0.764 -0.886 1.00 0.00 H new ATOM 370 N GLN A 25 6.771 5.269 -0.249 1.00 0.00 N ATOM 371 CA GLN A 25 5.501 5.956 -0.606 1.00 0.00 C ATOM 372 C GLN A 25 5.735 6.953 -1.744 1.00 0.00 C ATOM 373 O GLN A 25 4.943 7.061 -2.660 1.00 0.00 O ATOM 374 CB GLN A 25 5.090 6.692 0.667 1.00 0.00 C ATOM 375 CG GLN A 25 3.766 7.423 0.433 1.00 0.00 C ATOM 376 CD GLN A 25 4.025 8.927 0.330 1.00 0.00 C ATOM 377 OE1 GLN A 25 4.023 9.484 -0.750 1.00 0.00 O ATOM 378 NE2 GLN A 25 4.248 9.614 1.417 1.00 0.00 N ATOM 0 H GLN A 25 7.532 5.889 0.029 1.00 0.00 H new ATOM 0 HA GLN A 25 4.736 5.259 -0.949 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.986 5.985 1.490 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.864 7.404 0.954 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.295 7.061 -0.481 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.075 7.217 1.251 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.250 9.147 2.324 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.420 10.618 1.360 1.00 0.00 H new ATOM 387 N VAL A 26 6.812 7.683 -1.689 1.00 0.00 N ATOM 388 CA VAL A 26 7.096 8.676 -2.758 1.00 0.00 C ATOM 389 C VAL A 26 7.198 7.979 -4.117 1.00 0.00 C ATOM 390 O VAL A 26 7.179 8.612 -5.154 1.00 0.00 O ATOM 391 CB VAL A 26 8.433 9.316 -2.384 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.472 10.730 -2.940 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.591 9.381 -0.860 1.00 0.00 C ATOM 0 H VAL A 26 7.510 7.634 -0.947 1.00 0.00 H new ATOM 0 HA VAL A 26 6.304 9.420 -2.838 1.00 0.00 H new ATOM 0 HB VAL A 26 9.242 8.715 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.422 11.197 -2.679 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.369 10.697 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.653 11.311 -2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.548 9.839 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.783 9.977 -0.436 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.554 8.373 -0.447 1.00 0.00 H new ATOM 403 N LEU A 27 7.305 6.679 -4.121 1.00 0.00 N ATOM 404 CA LEU A 27 7.408 5.944 -5.415 1.00 0.00 C ATOM 405 C LEU A 27 6.021 5.480 -5.870 1.00 0.00 C ATOM 406 O LEU A 27 5.792 5.238 -7.038 1.00 0.00 O ATOM 407 CB LEU A 27 8.307 4.743 -5.119 1.00 0.00 C ATOM 408 CG LEU A 27 9.688 4.974 -5.734 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.615 5.603 -4.693 1.00 0.00 C ATOM 410 CD2 LEU A 27 10.273 3.636 -6.192 1.00 0.00 C ATOM 0 H LEU A 27 7.326 6.094 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 27 7.812 6.566 -6.213 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.396 4.599 -4.042 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.863 3.834 -5.526 1.00 0.00 H new ATOM 0 HG LEU A 27 9.595 5.644 -6.589 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.599 5.767 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.201 6.557 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.707 4.935 -3.837 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.257 3.800 -6.630 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.364 2.967 -5.336 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.615 3.187 -6.936 1.00 0.00 H new ATOM 422 N LEU A 28 5.097 5.351 -4.957 1.00 0.00 N ATOM 423 CA LEU A 28 3.732 4.901 -5.338 1.00 0.00 C ATOM 424 C LEU A 28 2.808 6.107 -5.534 1.00 0.00 C ATOM 425 O LEU A 28 3.158 7.224 -5.211 1.00 0.00 O ATOM 426 CB LEU A 28 3.262 4.053 -4.160 1.00 0.00 C ATOM 427 CG LEU A 28 4.302 2.971 -3.863 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.133 2.483 -2.422 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.104 1.798 -4.824 1.00 0.00 C ATOM 0 H LEU A 28 5.231 5.538 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 28 3.725 4.345 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.115 4.681 -3.282 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.300 3.595 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 28 5.303 3.383 -3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.874 1.712 -2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.272 3.319 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.132 2.070 -2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.844 1.026 -4.614 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.103 1.386 -4.694 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.223 2.145 -5.851 1.00 0.00 H new ATOM 441 N SER A 29 1.633 5.893 -6.065 1.00 0.00 N ATOM 442 CA SER A 29 0.703 7.039 -6.280 1.00 0.00 C ATOM 443 C SER A 29 -0.321 7.141 -5.146 1.00 0.00 C ATOM 444 O SER A 29 -0.258 8.030 -4.320 1.00 0.00 O ATOM 445 CB SER A 29 0.002 6.743 -7.604 1.00 0.00 C ATOM 446 OG SER A 29 -0.810 7.854 -7.963 1.00 0.00 O ATOM 0 H SER A 29 1.280 4.982 -6.357 1.00 0.00 H new ATOM 0 HA SER A 29 1.238 7.989 -6.299 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.739 6.549 -8.384 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.609 5.845 -7.513 1.00 0.00 H new ATOM 0 HG SER A 29 -1.260 7.669 -8.813 1.00 0.00 H new ATOM 452 N SER A 30 -1.273 6.252 -5.108 1.00 0.00 N ATOM 453 CA SER A 30 -2.308 6.320 -4.033 1.00 0.00 C ATOM 454 C SER A 30 -2.641 4.922 -3.505 1.00 0.00 C ATOM 455 O SER A 30 -1.876 3.991 -3.655 1.00 0.00 O ATOM 456 CB SER A 30 -3.532 6.940 -4.705 1.00 0.00 C ATOM 457 OG SER A 30 -3.896 6.156 -5.833 1.00 0.00 O ATOM 0 H SER A 30 -1.382 5.484 -5.770 1.00 0.00 H new ATOM 0 HA SER A 30 -1.966 6.901 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.362 6.991 -4.000 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.313 7.962 -5.014 1.00 0.00 H new ATOM 0 HG SER A 30 -4.787 5.773 -5.692 1.00 0.00 H new ATOM 463 N TRP A 31 -3.780 4.775 -2.882 1.00 0.00 N ATOM 464 CA TRP A 31 -4.173 3.444 -2.336 1.00 0.00 C ATOM 465 C TRP A 31 -5.688 3.376 -2.152 1.00 0.00 C ATOM 466 O TRP A 31 -6.371 4.381 -2.168 1.00 0.00 O ATOM 467 CB TRP A 31 -3.490 3.352 -0.975 1.00 0.00 C ATOM 468 CG TRP A 31 -4.059 4.396 -0.072 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.834 5.718 -0.199 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.938 4.235 1.078 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.508 6.387 0.806 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.208 5.516 1.618 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.522 3.117 1.702 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.025 5.681 2.736 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.347 3.281 2.828 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.597 4.560 3.343 1.00 0.00 C ATOM 0 H TRP A 31 -4.457 5.522 -2.727 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.884 2.632 -3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.639 2.361 -0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.415 3.494 -1.083 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.226 6.180 -0.962 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.490 7.399 0.932 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.335 2.127 1.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.214 6.669 3.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.791 2.416 3.299 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.232 4.679 4.209 1.00 0.00 H new ATOM 487 N TYR A 32 -6.214 2.204 -1.955 1.00 0.00 N ATOM 488 CA TYR A 32 -7.683 2.076 -1.742 1.00 0.00 C ATOM 489 C TYR A 32 -7.976 0.862 -0.857 1.00 0.00 C ATOM 490 O TYR A 32 -7.374 -0.182 -1.007 1.00 0.00 O ATOM 491 CB TYR A 32 -8.292 1.944 -3.146 1.00 0.00 C ATOM 492 CG TYR A 32 -8.183 0.526 -3.648 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.913 -0.489 -3.031 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.364 0.235 -4.744 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.825 -1.803 -3.503 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.276 -1.079 -5.220 1.00 0.00 C ATOM 497 CZ TYR A 32 -8.007 -2.099 -4.598 1.00 0.00 C ATOM 498 OH TYR A 32 -7.922 -3.394 -5.068 1.00 0.00 O ATOM 0 H TYR A 32 -5.693 1.327 -1.932 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.113 2.933 -1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.339 2.246 -3.123 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.781 2.618 -3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.547 -0.260 -2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.800 1.022 -5.222 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.389 -2.589 -3.022 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.645 -1.306 -6.066 1.00 0.00 H new ATOM 0 HH TYR A 32 -8.809 -3.810 -5.042 1.00 0.00 H new ATOM 508 N PRO A 33 -8.881 1.059 0.063 1.00 0.00 N ATOM 509 CA PRO A 33 -9.257 -0.010 1.027 1.00 0.00 C ATOM 510 C PRO A 33 -9.955 -1.176 0.322 1.00 0.00 C ATOM 511 O PRO A 33 -10.432 -1.054 -0.786 1.00 0.00 O ATOM 512 CB PRO A 33 -10.200 0.698 1.994 1.00 0.00 C ATOM 513 CG PRO A 33 -10.744 1.842 1.212 1.00 0.00 C ATOM 514 CD PRO A 33 -9.645 2.287 0.290 1.00 0.00 C ATOM 0 HA PRO A 33 -8.394 -0.452 1.525 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.995 0.033 2.331 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.672 1.041 2.884 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.627 1.542 0.647 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.049 2.654 1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.040 2.693 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.031 3.066 0.742 1.00 0.00 H new ATOM 522 N THR A 34 -10.011 -2.314 0.960 1.00 0.00 N ATOM 523 CA THR A 34 -10.669 -3.492 0.323 1.00 0.00 C ATOM 524 C THR A 34 -11.994 -3.805 1.021 1.00 0.00 C ATOM 525 O THR A 34 -12.357 -3.181 2.000 1.00 0.00 O ATOM 526 CB THR A 34 -9.683 -4.649 0.510 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.874 -5.226 1.794 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.245 -4.135 0.392 1.00 0.00 C ATOM 0 H THR A 34 -9.631 -2.479 1.892 1.00 0.00 H new ATOM 0 HA THR A 34 -10.898 -3.314 -0.728 1.00 0.00 H new ATOM 0 HB THR A 34 -9.859 -5.399 -0.261 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.716 -4.548 2.484 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.550 -4.964 0.526 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.096 -3.693 -0.593 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.064 -3.382 1.159 1.00 0.00 H new ATOM 536 N SER A 35 -12.723 -4.764 0.520 1.00 0.00 N ATOM 537 CA SER A 35 -14.030 -5.117 1.145 1.00 0.00 C ATOM 538 C SER A 35 -13.822 -6.106 2.294 1.00 0.00 C ATOM 539 O SER A 35 -12.810 -6.091 2.967 1.00 0.00 O ATOM 540 CB SER A 35 -14.837 -5.771 0.025 1.00 0.00 C ATOM 541 OG SER A 35 -16.220 -5.520 0.234 1.00 0.00 O ATOM 0 H SER A 35 -12.470 -5.320 -0.297 1.00 0.00 H new ATOM 0 HA SER A 35 -14.534 -4.245 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 35 -14.526 -5.375 -0.942 1.00 0.00 H new ATOM 0 HB3 SER A 35 -14.649 -6.845 0.005 1.00 0.00 H new ATOM 0 HG SER A 35 -16.740 -5.937 -0.484 1.00 0.00 H new ATOM 547 N GLN A 36 -14.773 -6.969 2.518 1.00 0.00 N ATOM 548 CA GLN A 36 -14.639 -7.965 3.617 1.00 0.00 C ATOM 549 C GLN A 36 -14.906 -9.373 3.077 1.00 0.00 C ATOM 550 O GLN A 36 -15.318 -10.260 3.799 1.00 0.00 O ATOM 551 CB GLN A 36 -15.703 -7.571 4.642 1.00 0.00 C ATOM 552 CG GLN A 36 -15.373 -8.209 5.992 1.00 0.00 C ATOM 553 CD GLN A 36 -16.600 -8.138 6.904 1.00 0.00 C ATOM 554 OE1 GLN A 36 -16.794 -8.987 7.751 1.00 0.00 O ATOM 555 NE2 GLN A 36 -17.445 -7.152 6.764 1.00 0.00 N ATOM 0 H GLN A 36 -15.641 -7.028 1.985 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.640 -7.972 4.054 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.744 -6.486 4.741 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -16.687 -7.897 4.304 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.071 -9.247 5.852 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -14.532 -7.692 6.455 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -17.283 -6.439 6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -18.267 -7.095 7.366 1.00 0.00 H new ATOM 564 N LEU A 37 -14.677 -9.581 1.809 1.00 0.00 N ATOM 565 CA LEU A 37 -14.919 -10.928 1.216 1.00 0.00 C ATOM 566 C LEU A 37 -13.645 -11.771 1.277 1.00 0.00 C ATOM 567 O LEU A 37 -13.682 -12.950 1.569 1.00 0.00 O ATOM 568 CB LEU A 37 -15.315 -10.656 -0.236 1.00 0.00 C ATOM 569 CG LEU A 37 -16.011 -11.887 -0.817 1.00 0.00 C ATOM 570 CD1 LEU A 37 -17.314 -11.464 -1.496 1.00 0.00 C ATOM 571 CD2 LEU A 37 -15.095 -12.553 -1.846 1.00 0.00 C ATOM 0 H LEU A 37 -14.333 -8.876 1.157 1.00 0.00 H new ATOM 0 HA LEU A 37 -15.690 -11.482 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -15.978 -9.793 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -14.431 -10.414 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 37 -16.231 -12.591 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -17.810 -12.342 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -17.968 -10.989 -0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -17.094 -10.759 -2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -15.591 -13.431 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -14.875 -11.848 -2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -14.165 -12.855 -1.364 1.00 0.00 H new ATOM 583 N CYS A 38 -12.520 -11.176 1.001 1.00 0.00 N ATOM 584 CA CYS A 38 -11.241 -11.945 1.042 1.00 0.00 C ATOM 585 C CYS A 38 -10.995 -12.486 2.453 1.00 0.00 C ATOM 586 O CYS A 38 -11.686 -12.139 3.390 1.00 0.00 O ATOM 587 CB CYS A 38 -10.158 -10.938 0.655 1.00 0.00 C ATOM 588 SG CYS A 38 -10.410 -10.412 -1.059 1.00 0.00 S ATOM 0 H CYS A 38 -12.428 -10.192 0.749 1.00 0.00 H new ATOM 0 HA CYS A 38 -11.254 -12.804 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -10.193 -10.076 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.171 -11.387 0.768 1.00 0.00 H new ATOM 593 N SER A 39 -10.018 -13.336 2.610 1.00 0.00 N ATOM 594 CA SER A 39 -9.731 -13.903 3.961 1.00 0.00 C ATOM 595 C SER A 39 -9.234 -12.805 4.905 1.00 0.00 C ATOM 596 O SER A 39 -9.500 -12.826 6.090 1.00 0.00 O ATOM 597 CB SER A 39 -8.639 -14.945 3.729 1.00 0.00 C ATOM 598 OG SER A 39 -8.296 -15.551 4.970 1.00 0.00 O ATOM 0 H SER A 39 -9.406 -13.663 1.863 1.00 0.00 H new ATOM 0 HA SER A 39 -10.618 -14.337 4.422 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.986 -15.702 3.025 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.761 -14.476 3.285 1.00 0.00 H new ATOM 0 HG SER A 39 -7.596 -16.222 4.824 1.00 0.00 H new ATOM 604 N LYS A 40 -8.513 -11.850 4.390 1.00 0.00 N ATOM 605 CA LYS A 40 -7.998 -10.753 5.260 1.00 0.00 C ATOM 606 C LYS A 40 -7.962 -9.435 4.485 1.00 0.00 C ATOM 607 O LYS A 40 -6.977 -9.110 3.853 1.00 0.00 O ATOM 608 CB LYS A 40 -6.585 -11.186 5.651 1.00 0.00 C ATOM 609 CG LYS A 40 -6.421 -11.084 7.168 1.00 0.00 C ATOM 610 CD LYS A 40 -4.944 -10.882 7.510 1.00 0.00 C ATOM 611 CE LYS A 40 -4.764 -10.892 9.030 1.00 0.00 C ATOM 612 NZ LYS A 40 -4.958 -9.476 9.450 1.00 0.00 N ATOM 0 H LYS A 40 -8.257 -11.780 3.405 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.629 -10.589 6.133 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.403 -12.209 5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.849 -10.556 5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.011 -10.252 7.553 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.795 -11.989 7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.344 -11.671 7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.591 -9.937 7.098 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.490 -11.549 9.509 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.774 -11.254 9.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.850 -9.402 10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.249 -8.875 8.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.911 -9.161 9.178 1.00 0.00 H new ATOM 626 N PRO A 41 -9.049 -8.721 4.566 1.00 0.00 N ATOM 627 CA PRO A 41 -9.163 -7.417 3.869 1.00 0.00 C ATOM 628 C PRO A 41 -8.286 -6.364 4.552 1.00 0.00 C ATOM 629 O PRO A 41 -8.201 -6.305 5.763 1.00 0.00 O ATOM 630 CB PRO A 41 -10.638 -7.064 4.006 1.00 0.00 C ATOM 631 CG PRO A 41 -11.092 -7.803 5.218 1.00 0.00 C ATOM 632 CD PRO A 41 -10.266 -9.057 5.308 1.00 0.00 C ATOM 0 HA PRO A 41 -8.834 -7.458 2.831 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.779 -5.989 4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.201 -7.367 3.123 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.964 -7.192 6.112 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -12.152 -8.045 5.147 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -10.045 -9.318 6.343 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -10.782 -9.910 4.867 1.00 0.00 H new ATOM 640 N GLY A 42 -7.634 -5.532 3.788 1.00 0.00 N ATOM 641 CA GLY A 42 -6.766 -4.487 4.396 1.00 0.00 C ATOM 642 C GLY A 42 -6.652 -3.297 3.443 1.00 0.00 C ATOM 643 O GLY A 42 -7.641 -2.773 2.969 1.00 0.00 O ATOM 0 H GLY A 42 -7.665 -5.531 2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.183 -4.163 5.350 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.777 -4.896 4.603 1.00 0.00 H new ATOM 647 N VAL A 43 -5.455 -2.864 3.158 1.00 0.00 N ATOM 648 CA VAL A 43 -5.289 -1.708 2.233 1.00 0.00 C ATOM 649 C VAL A 43 -4.367 -2.080 1.074 1.00 0.00 C ATOM 650 O VAL A 43 -3.380 -2.767 1.244 1.00 0.00 O ATOM 651 CB VAL A 43 -4.661 -0.599 3.083 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.770 0.286 2.207 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.769 0.264 3.685 1.00 0.00 C ATOM 0 H VAL A 43 -4.588 -3.258 3.524 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.237 -1.397 1.795 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.064 -1.051 3.875 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.326 1.073 2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.979 -0.319 1.764 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.369 0.735 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.326 1.054 4.291 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.360 0.708 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.413 -0.355 4.310 1.00 0.00 H new ATOM 663 N ILE A 44 -4.674 -1.610 -0.100 1.00 0.00 N ATOM 664 CA ILE A 44 -3.809 -1.910 -1.271 1.00 0.00 C ATOM 665 C ILE A 44 -3.275 -0.593 -1.834 1.00 0.00 C ATOM 666 O ILE A 44 -3.982 0.392 -1.904 1.00 0.00 O ATOM 667 CB ILE A 44 -4.709 -2.636 -2.284 1.00 0.00 C ATOM 668 CG1 ILE A 44 -4.231 -2.344 -3.716 1.00 0.00 C ATOM 669 CG2 ILE A 44 -6.162 -2.181 -2.127 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.692 -0.950 -4.152 1.00 0.00 C ATOM 0 H ILE A 44 -5.489 -1.030 -0.300 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.949 -2.531 -1.019 1.00 0.00 H new ATOM 0 HB ILE A 44 -4.650 -3.708 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.144 -2.408 -3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -4.625 -3.096 -4.400 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.787 -2.704 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.507 -2.408 -1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.228 -1.107 -2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.348 -0.754 -5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.780 -0.901 -4.122 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.276 -0.202 -3.477 1.00 0.00 H new ATOM 682 N PHE A 45 -2.031 -0.555 -2.214 1.00 0.00 N ATOM 683 CA PHE A 45 -1.463 0.709 -2.742 1.00 0.00 C ATOM 684 C PHE A 45 -1.215 0.602 -4.247 1.00 0.00 C ATOM 685 O PHE A 45 -0.777 -0.415 -4.745 1.00 0.00 O ATOM 686 CB PHE A 45 -0.132 0.867 -2.008 1.00 0.00 C ATOM 687 CG PHE A 45 -0.376 1.108 -0.538 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.658 2.399 -0.080 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.315 0.041 0.368 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.880 2.624 1.284 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.536 0.267 1.730 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.819 1.557 2.187 1.00 0.00 C ATOM 0 H PHE A 45 -1.385 -1.344 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.134 1.554 -2.589 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.475 -0.029 -2.142 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.430 1.699 -2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.704 3.222 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.097 -0.956 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.098 3.620 1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.488 -0.555 2.429 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.991 1.731 3.239 1.00 0.00 H new ATOM 702 N LEU A 46 -1.476 1.655 -4.970 1.00 0.00 N ATOM 703 CA LEU A 46 -1.242 1.629 -6.438 1.00 0.00 C ATOM 704 C LEU A 46 -0.053 2.528 -6.776 1.00 0.00 C ATOM 705 O LEU A 46 -0.029 3.697 -6.439 1.00 0.00 O ATOM 706 CB LEU A 46 -2.522 2.180 -7.060 1.00 0.00 C ATOM 707 CG LEU A 46 -3.225 1.074 -7.846 1.00 0.00 C ATOM 708 CD1 LEU A 46 -2.209 0.373 -8.747 1.00 0.00 C ATOM 709 CD2 LEU A 46 -3.827 0.060 -6.872 1.00 0.00 C ATOM 0 H LEU A 46 -1.842 2.534 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.016 0.629 -6.809 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.182 2.563 -6.281 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.288 3.016 -7.719 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.019 1.506 -8.456 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.706 -0.417 -9.310 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.777 1.096 -9.440 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.418 -0.060 -8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.329 -0.729 -7.432 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.034 -0.375 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.548 0.560 -6.225 1.00 0.00 H new ATOM 721 N THR A 47 0.936 1.991 -7.432 1.00 0.00 N ATOM 722 CA THR A 47 2.128 2.812 -7.784 1.00 0.00 C ATOM 723 C THR A 47 1.709 4.015 -8.623 1.00 0.00 C ATOM 724 O THR A 47 0.596 4.489 -8.535 1.00 0.00 O ATOM 725 CB THR A 47 3.031 1.884 -8.604 1.00 0.00 C ATOM 726 OG1 THR A 47 2.482 1.717 -9.906 1.00 0.00 O ATOM 727 CG2 THR A 47 3.136 0.523 -7.912 1.00 0.00 C ATOM 0 H THR A 47 0.971 1.019 -7.740 1.00 0.00 H new ATOM 0 HA THR A 47 2.635 3.196 -6.899 1.00 0.00 H new ATOM 0 HB THR A 47 4.025 2.324 -8.683 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.133 1.260 -10.479 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.779 -0.134 -8.498 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.560 0.653 -6.916 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.144 0.080 -7.828 1.00 0.00 H new ATOM 735 N LYS A 48 2.594 4.500 -9.445 1.00 0.00 N ATOM 736 CA LYS A 48 2.259 5.659 -10.315 1.00 0.00 C ATOM 737 C LYS A 48 2.303 5.202 -11.772 1.00 0.00 C ATOM 738 O LYS A 48 2.377 5.995 -12.690 1.00 0.00 O ATOM 739 CB LYS A 48 3.346 6.696 -10.036 1.00 0.00 C ATOM 740 CG LYS A 48 2.918 7.580 -8.862 1.00 0.00 C ATOM 741 CD LYS A 48 4.085 8.475 -8.443 1.00 0.00 C ATOM 742 CE LYS A 48 3.543 9.763 -7.819 1.00 0.00 C ATOM 743 NZ LYS A 48 4.632 10.245 -6.924 1.00 0.00 N ATOM 0 H LYS A 48 3.542 4.141 -9.552 1.00 0.00 H new ATOM 0 HA LYS A 48 1.268 6.069 -10.124 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.288 6.198 -9.806 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.517 7.307 -10.922 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.062 8.191 -9.147 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.602 6.960 -8.023 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.720 7.952 -7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.705 8.710 -9.308 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.304 10.502 -8.584 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.626 9.575 -7.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.335 11.127 -6.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.833 9.524 -6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.490 10.422 -7.485 1.00 0.00 H new ATOM 757 N ARG A 49 2.266 3.914 -11.978 1.00 0.00 N ATOM 758 CA ARG A 49 2.315 3.363 -13.358 1.00 0.00 C ATOM 759 C ARG A 49 1.148 2.397 -13.583 1.00 0.00 C ATOM 760 O ARG A 49 0.166 2.729 -14.216 1.00 0.00 O ATOM 761 CB ARG A 49 3.647 2.617 -13.420 1.00 0.00 C ATOM 762 CG ARG A 49 4.741 3.564 -13.912 1.00 0.00 C ATOM 763 CD ARG A 49 5.074 3.249 -15.371 1.00 0.00 C ATOM 764 NE ARG A 49 5.249 4.578 -16.021 1.00 0.00 N ATOM 765 CZ ARG A 49 5.694 4.651 -17.246 1.00 0.00 C ATOM 766 NH1 ARG A 49 6.331 3.641 -17.771 1.00 0.00 N ATOM 767 NH2 ARG A 49 5.500 5.737 -17.946 1.00 0.00 N ATOM 0 H ARG A 49 2.203 3.214 -11.239 1.00 0.00 H new ATOM 0 HA ARG A 49 2.236 4.136 -14.123 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.904 2.228 -12.435 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.565 1.760 -14.089 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.410 4.598 -13.819 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.633 3.458 -13.294 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.981 2.649 -15.448 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.274 2.680 -15.845 1.00 0.00 H new ATOM 0 HE ARG A 49 5.021 5.430 -15.509 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.482 2.793 -17.224 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.678 3.699 -18.728 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.001 6.526 -17.535 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.847 5.796 -18.903 1.00 0.00 H new ATOM 781 N GLY A 50 1.254 1.204 -13.068 1.00 0.00 N ATOM 782 CA GLY A 50 0.157 0.213 -13.249 1.00 0.00 C ATOM 783 C GLY A 50 0.383 -0.977 -12.313 1.00 0.00 C ATOM 784 O GLY A 50 -0.047 -2.080 -12.582 1.00 0.00 O ATOM 0 H GLY A 50 2.054 0.872 -12.529 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.806 0.678 -13.037 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.126 -0.126 -14.284 1.00 0.00 H new ATOM 788 N ARG A 51 1.057 -0.762 -11.216 1.00 0.00 N ATOM 789 CA ARG A 51 1.310 -1.884 -10.265 1.00 0.00 C ATOM 790 C ARG A 51 0.530 -1.660 -8.967 1.00 0.00 C ATOM 791 O ARG A 51 0.432 -0.554 -8.473 1.00 0.00 O ATOM 792 CB ARG A 51 2.815 -1.845 -9.999 1.00 0.00 C ATOM 793 CG ARG A 51 3.492 -3.007 -10.727 1.00 0.00 C ATOM 794 CD ARG A 51 3.206 -2.908 -12.228 1.00 0.00 C ATOM 795 NE ARG A 51 4.347 -2.129 -12.785 1.00 0.00 N ATOM 796 CZ ARG A 51 5.509 -2.700 -12.950 1.00 0.00 C ATOM 797 NH1 ARG A 51 5.592 -3.839 -13.581 1.00 0.00 N ATOM 798 NH2 ARG A 51 6.588 -2.131 -12.485 1.00 0.00 N ATOM 0 H ARG A 51 1.443 0.140 -10.937 1.00 0.00 H new ATOM 0 HA ARG A 51 0.992 -2.846 -10.666 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.231 -0.897 -10.340 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.008 -1.911 -8.928 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.567 -2.984 -10.549 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.125 -3.957 -10.338 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.142 -3.896 -12.684 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.256 -2.408 -12.417 1.00 0.00 H new ATOM 0 HE ARG A 51 4.220 -1.149 -13.038 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.749 -4.283 -13.945 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.500 -4.285 -13.710 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.523 -1.240 -11.993 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.496 -2.577 -12.614 1.00 0.00 H new ATOM 812 N GLN A 52 -0.031 -2.699 -8.412 1.00 0.00 N ATOM 813 CA GLN A 52 -0.805 -2.545 -7.155 1.00 0.00 C ATOM 814 C GLN A 52 -0.055 -3.189 -5.987 1.00 0.00 C ATOM 815 O GLN A 52 0.831 -3.999 -6.173 1.00 0.00 O ATOM 816 CB GLN A 52 -2.116 -3.286 -7.410 1.00 0.00 C ATOM 817 CG GLN A 52 -2.647 -2.950 -8.807 1.00 0.00 C ATOM 818 CD GLN A 52 -3.385 -4.165 -9.375 1.00 0.00 C ATOM 819 OE1 GLN A 52 -2.810 -4.960 -10.090 1.00 0.00 O ATOM 820 NE2 GLN A 52 -4.645 -4.340 -9.086 1.00 0.00 N ATOM 0 H GLN A 52 0.015 -3.650 -8.779 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.964 -1.498 -6.895 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.959 -4.361 -7.321 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.852 -3.008 -6.656 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.319 -2.093 -8.757 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.823 -2.671 -9.464 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.128 -3.672 -8.485 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.147 -5.145 -9.461 1.00 0.00 H new ATOM 829 N VAL A 53 -0.408 -2.834 -4.784 1.00 0.00 N ATOM 830 CA VAL A 53 0.268 -3.418 -3.597 1.00 0.00 C ATOM 831 C VAL A 53 -0.765 -3.695 -2.500 1.00 0.00 C ATOM 832 O VAL A 53 -1.796 -3.061 -2.439 1.00 0.00 O ATOM 833 CB VAL A 53 1.263 -2.345 -3.154 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.450 -2.414 -1.640 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.610 -2.584 -3.840 1.00 0.00 C ATOM 0 H VAL A 53 -1.142 -2.158 -4.572 1.00 0.00 H new ATOM 0 HA VAL A 53 0.764 -4.365 -3.811 1.00 0.00 H new ATOM 0 HB VAL A 53 0.880 -1.362 -3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.160 -1.649 -1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.493 -2.246 -1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.832 -3.397 -1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.320 -1.819 -3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.990 -3.568 -3.564 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.481 -2.536 -4.921 1.00 0.00 H new ATOM 845 N CYS A 54 -0.502 -4.638 -1.640 1.00 0.00 N ATOM 846 CA CYS A 54 -1.479 -4.948 -0.558 1.00 0.00 C ATOM 847 C CYS A 54 -0.769 -5.045 0.790 1.00 0.00 C ATOM 848 O CYS A 54 0.076 -5.890 0.989 1.00 0.00 O ATOM 849 CB CYS A 54 -2.062 -6.302 -0.941 1.00 0.00 C ATOM 850 SG CYS A 54 -3.452 -6.689 0.152 1.00 0.00 S ATOM 0 H CYS A 54 0.345 -5.207 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.243 -4.177 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.395 -6.287 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.297 -7.075 -0.863 1.00 0.00 H new ATOM 855 N ALA A 55 -1.104 -4.195 1.720 1.00 0.00 N ATOM 856 CA ALA A 55 -0.439 -4.261 3.050 1.00 0.00 C ATOM 857 C ALA A 55 -1.446 -3.954 4.161 1.00 0.00 C ATOM 858 O ALA A 55 -2.374 -3.191 3.979 1.00 0.00 O ATOM 859 CB ALA A 55 0.652 -3.196 2.996 1.00 0.00 C ATOM 0 H ALA A 55 -1.805 -3.462 1.618 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.031 -5.249 3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.192 -3.180 3.943 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.345 -3.426 2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.199 -2.220 2.820 1.00 0.00 H new ATOM 865 N ASP A 56 -1.267 -4.544 5.311 1.00 0.00 N ATOM 866 CA ASP A 56 -2.210 -4.288 6.436 1.00 0.00 C ATOM 867 C ASP A 56 -1.999 -2.874 6.982 1.00 0.00 C ATOM 868 O ASP A 56 -0.888 -2.459 7.245 1.00 0.00 O ATOM 869 CB ASP A 56 -1.859 -5.333 7.494 1.00 0.00 C ATOM 870 CG ASP A 56 -2.916 -5.317 8.598 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.987 -4.786 8.359 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.637 -5.837 9.667 1.00 0.00 O ATOM 0 H ASP A 56 -0.508 -5.193 5.520 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.253 -4.359 6.129 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.807 -6.323 7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.875 -5.124 7.915 1.00 0.00 H new ATOM 877 N LYS A 57 -3.056 -2.128 7.152 1.00 0.00 N ATOM 878 CA LYS A 57 -2.910 -0.739 7.677 1.00 0.00 C ATOM 879 C LYS A 57 -2.207 -0.754 9.037 1.00 0.00 C ATOM 880 O LYS A 57 -1.761 0.265 9.524 1.00 0.00 O ATOM 881 CB LYS A 57 -4.341 -0.219 7.823 1.00 0.00 C ATOM 882 CG LYS A 57 -4.894 0.154 6.448 1.00 0.00 C ATOM 883 CD LYS A 57 -5.758 1.411 6.572 1.00 0.00 C ATOM 884 CE LYS A 57 -7.234 1.011 6.639 1.00 0.00 C ATOM 885 NZ LYS A 57 -7.954 2.263 7.005 1.00 0.00 N ATOM 0 H LYS A 57 -4.013 -2.419 6.951 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.310 -0.112 7.017 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.970 -0.980 8.285 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.358 0.650 8.481 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.075 0.329 5.750 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.485 -0.669 6.046 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.481 1.969 7.466 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.587 2.069 5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.581 0.621 5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.398 0.229 7.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.974 2.070 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.607 2.607 7.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.784 2.986 6.277 1.00 0.00 H new ATOM 899 N SER A 58 -2.105 -1.899 9.653 1.00 0.00 N ATOM 900 CA SER A 58 -1.430 -1.972 10.981 1.00 0.00 C ATOM 901 C SER A 58 0.086 -1.846 10.814 1.00 0.00 C ATOM 902 O SER A 58 0.838 -1.958 11.763 1.00 0.00 O ATOM 903 CB SER A 58 -1.799 -3.344 11.540 1.00 0.00 C ATOM 904 OG SER A 58 -0.861 -4.307 11.079 1.00 0.00 O ATOM 0 H SER A 58 -2.459 -2.786 9.296 1.00 0.00 H new ATOM 0 HA SER A 58 -1.741 -1.166 11.646 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.803 -3.316 12.630 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.805 -3.619 11.224 1.00 0.00 H new ATOM 0 HG SER A 58 -1.324 -4.984 10.543 1.00 0.00 H new ATOM 910 N LYS A 59 0.540 -1.613 9.615 1.00 0.00 N ATOM 911 CA LYS A 59 2.005 -1.477 9.383 1.00 0.00 C ATOM 912 C LYS A 59 2.424 -0.013 9.493 1.00 0.00 C ATOM 913 O LYS A 59 1.944 0.840 8.774 1.00 0.00 O ATOM 914 CB LYS A 59 2.222 -1.990 7.962 1.00 0.00 C ATOM 915 CG LYS A 59 2.621 -3.466 8.008 1.00 0.00 C ATOM 916 CD LYS A 59 3.917 -3.620 8.804 1.00 0.00 C ATOM 917 CE LYS A 59 4.839 -4.613 8.091 1.00 0.00 C ATOM 918 NZ LYS A 59 5.967 -4.835 9.038 1.00 0.00 N ATOM 0 H LYS A 59 -0.042 -1.511 8.783 1.00 0.00 H new ATOM 0 HA LYS A 59 2.595 -2.030 10.114 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.311 -1.867 7.376 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.000 -1.407 7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.827 -4.054 8.468 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.756 -3.849 6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.412 -2.654 8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.697 -3.971 9.812 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.320 -5.545 7.869 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.193 -4.212 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.644 -5.506 8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.446 -3.931 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.600 -5.223 9.930 1.00 0.00 H new ATOM 932 N ASP A 60 3.319 0.283 10.391 1.00 0.00 N ATOM 933 CA ASP A 60 3.777 1.689 10.555 1.00 0.00 C ATOM 934 C ASP A 60 4.087 2.313 9.190 1.00 0.00 C ATOM 935 O ASP A 60 3.527 3.326 8.820 1.00 0.00 O ATOM 936 CB ASP A 60 5.046 1.584 11.399 1.00 0.00 C ATOM 937 CG ASP A 60 4.681 1.675 12.882 1.00 0.00 C ATOM 938 OD1 ASP A 60 4.278 0.665 13.436 1.00 0.00 O ATOM 939 OD2 ASP A 60 4.814 2.751 13.440 1.00 0.00 O ATOM 0 H ASP A 60 3.755 -0.391 11.021 1.00 0.00 H new ATOM 0 HA ASP A 60 3.022 2.321 11.022 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.554 0.641 11.196 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.739 2.383 11.134 1.00 0.00 H new ATOM 944 N TRP A 61 4.974 1.719 8.439 1.00 0.00 N ATOM 945 CA TRP A 61 5.314 2.286 7.102 1.00 0.00 C ATOM 946 C TRP A 61 4.048 2.447 6.263 1.00 0.00 C ATOM 947 O TRP A 61 3.873 3.425 5.561 1.00 0.00 O ATOM 948 CB TRP A 61 6.265 1.270 6.468 1.00 0.00 C ATOM 949 CG TRP A 61 5.513 0.059 6.014 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.198 -0.990 6.800 1.00 0.00 C ATOM 951 CD2 TRP A 61 4.993 -0.252 4.689 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.530 -1.935 6.042 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.378 -1.525 4.733 1.00 0.00 C ATOM 954 CE3 TRP A 61 4.999 0.436 3.466 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.791 -2.094 3.600 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.407 -0.133 2.326 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.805 -1.398 2.394 1.00 0.00 C ATOM 0 H TRP A 61 5.477 0.868 8.692 1.00 0.00 H new ATOM 0 HA TRP A 61 5.771 3.273 7.173 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.780 1.724 5.621 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.030 0.981 7.188 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.430 -1.078 7.851 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.191 -2.826 6.406 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.462 1.410 3.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.329 -3.068 3.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.416 0.407 1.391 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.354 -1.831 1.514 1.00 0.00 H new ATOM 968 N VAL A 62 3.155 1.504 6.342 1.00 0.00 N ATOM 969 CA VAL A 62 1.898 1.608 5.565 1.00 0.00 C ATOM 970 C VAL A 62 1.078 2.806 6.055 1.00 0.00 C ATOM 971 O VAL A 62 0.711 3.674 5.289 1.00 0.00 O ATOM 972 CB VAL A 62 1.175 0.292 5.843 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.327 0.517 5.802 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.552 -0.727 4.771 1.00 0.00 C ATOM 0 H VAL A 62 3.244 0.664 6.914 1.00 0.00 H new ATOM 0 HA VAL A 62 2.064 1.764 4.499 1.00 0.00 H new ATOM 0 HB VAL A 62 1.464 -0.077 6.827 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.841 -0.423 6.001 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.606 1.250 6.559 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.613 0.886 4.817 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.038 -1.668 4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.259 -0.350 3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.629 -0.892 4.789 1.00 0.00 H new ATOM 984 N LYS A 63 0.791 2.863 7.324 1.00 0.00 N ATOM 985 CA LYS A 63 0.003 4.002 7.852 1.00 0.00 C ATOM 986 C LYS A 63 0.531 5.312 7.265 1.00 0.00 C ATOM 987 O LYS A 63 -0.227 6.187 6.900 1.00 0.00 O ATOM 988 CB LYS A 63 0.216 3.944 9.361 1.00 0.00 C ATOM 989 CG LYS A 63 -1.023 4.483 10.065 1.00 0.00 C ATOM 990 CD LYS A 63 -0.620 5.142 11.385 1.00 0.00 C ATOM 991 CE LYS A 63 -0.717 6.663 11.247 1.00 0.00 C ATOM 992 NZ LYS A 63 -0.440 7.190 12.612 1.00 0.00 N ATOM 0 H LYS A 63 1.070 2.168 8.017 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.054 3.950 7.592 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.408 2.918 9.674 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.091 4.531 9.639 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.530 5.206 9.426 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.728 3.673 10.252 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.270 4.797 12.189 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.397 4.855 11.652 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.005 7.041 10.523 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.705 6.966 10.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.488 8.229 12.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.147 6.819 13.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.509 6.891 12.913 1.00 0.00 H new ATOM 1006 N LYS A 64 1.823 5.447 7.149 1.00 0.00 N ATOM 1007 CA LYS A 64 2.373 6.695 6.555 1.00 0.00 C ATOM 1008 C LYS A 64 1.941 6.763 5.095 1.00 0.00 C ATOM 1009 O LYS A 64 1.657 7.818 4.562 1.00 0.00 O ATOM 1010 CB LYS A 64 3.893 6.567 6.668 1.00 0.00 C ATOM 1011 CG LYS A 64 4.561 7.574 5.727 1.00 0.00 C ATOM 1012 CD LYS A 64 4.412 8.984 6.302 1.00 0.00 C ATOM 1013 CE LYS A 64 5.100 9.990 5.376 1.00 0.00 C ATOM 1014 NZ LYS A 64 4.508 11.309 5.734 1.00 0.00 N ATOM 0 H LYS A 64 2.515 4.755 7.437 1.00 0.00 H new ATOM 0 HA LYS A 64 2.023 7.599 7.054 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.209 6.748 7.695 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.203 5.554 6.413 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.616 7.329 5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.105 7.523 4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.357 9.235 6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.853 9.030 7.298 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.180 9.989 5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 64 4.922 9.748 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.488 11.920 4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.539 11.171 6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.084 11.758 6.474 1.00 0.00 H new ATOM 1028 N LEU A 65 1.876 5.631 4.449 1.00 0.00 N ATOM 1029 CA LEU A 65 1.445 5.609 3.027 1.00 0.00 C ATOM 1030 C LEU A 65 -0.019 6.034 2.930 1.00 0.00 C ATOM 1031 O LEU A 65 -0.351 7.001 2.286 1.00 0.00 O ATOM 1032 CB LEU A 65 1.611 4.154 2.585 1.00 0.00 C ATOM 1033 CG LEU A 65 3.066 3.901 2.193 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.423 2.448 2.486 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.247 4.168 0.698 1.00 0.00 C ATOM 0 H LEU A 65 2.104 4.720 4.847 1.00 0.00 H new ATOM 0 HA LEU A 65 2.024 6.289 2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.319 3.482 3.392 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.954 3.942 1.741 1.00 0.00 H new ATOM 0 HG LEU A 65 3.715 4.564 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.461 2.265 2.207 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.293 2.249 3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.771 1.790 1.911 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.285 3.987 0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.597 3.503 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.988 5.204 0.479 1.00 0.00 H new HETATM 1047 N MSE A 66 -0.897 5.316 3.571 1.00 0.00 N HETATM 1048 CA MSE A 66 -2.339 5.688 3.513 1.00 0.00 C HETATM 1049 C MSE A 66 -2.536 7.110 4.044 1.00 0.00 C HETATM 1050 O MSE A 66 -3.529 7.754 3.769 1.00 0.00 O HETATM 1051 CB MSE A 66 -3.057 4.677 4.408 1.00 0.00 C HETATM 1052 CG MSE A 66 -2.227 4.416 5.667 1.00 0.00 C HETATM 1053 SE MSE A 66 -3.525 4.809 7.220 1.00 0.00 SE HETATM 1054 CE MSE A 66 -3.415 6.867 7.140 1.00 0.00 C HETATM 0 H MSE A 66 -0.681 4.491 4.131 1.00 0.00 H new HETATM 0 HA MSE A 66 -2.726 5.669 2.494 1.00 0.00 H new HETATM 0 HB2 MSE A 66 -4.041 5.056 4.683 1.00 0.00 H new HETATM 0 HB3 MSE A 66 -3.214 3.745 3.865 1.00 0.00 H new HETATM 0 HG2 MSE A 66 -1.866 3.388 5.700 1.00 0.00 H new HETATM 0 HG3 MSE A 66 -1.351 5.063 5.707 1.00 0.00 H new HETATM 0 HE1 MSE A 66 -4.055 7.296 7.911 1.00 0.00 H new HETATM 0 HE2 MSE A 66 -2.385 7.183 7.306 1.00 0.00 H new HETATM 0 HE3 MSE A 66 -3.747 7.211 6.161 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.597 7.604 4.805 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.732 8.985 5.355 1.00 0.00 C ATOM 1066 C GLN A 67 -1.363 10.025 4.292 1.00 0.00 C ATOM 1067 O GLN A 67 -2.016 11.041 4.153 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.748 9.043 6.524 1.00 0.00 C ATOM 1069 CG GLN A 67 -0.690 10.470 7.071 1.00 0.00 C ATOM 1070 CD GLN A 67 0.387 10.561 8.154 1.00 0.00 C ATOM 1071 OE1 GLN A 67 1.460 11.081 7.918 1.00 0.00 O ATOM 1072 NE2 GLN A 67 0.144 10.074 9.340 1.00 0.00 N ATOM 0 H GLN A 67 -0.743 7.113 5.070 1.00 0.00 H new ATOM 0 HA GLN A 67 -2.753 9.203 5.667 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.058 8.354 7.309 1.00 0.00 H new ATOM 0 HB3 GLN A 67 0.242 8.727 6.196 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.470 11.170 6.265 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.659 10.752 7.483 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -0.757 9.638 9.537 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.855 10.130 10.070 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.320 9.784 3.545 1.00 0.00 N ATOM 1082 CA GLN A 68 0.090 10.766 2.496 1.00 0.00 C ATOM 1083 C GLN A 68 -0.611 10.453 1.172 1.00 0.00 C ATOM 1084 O GLN A 68 -0.845 11.323 0.358 1.00 0.00 O ATOM 1085 CB GLN A 68 1.601 10.584 2.358 1.00 0.00 C ATOM 1086 CG GLN A 68 2.319 11.516 3.336 1.00 0.00 C ATOM 1087 CD GLN A 68 3.417 12.283 2.598 1.00 0.00 C ATOM 1088 OE1 GLN A 68 4.550 12.314 3.034 1.00 0.00 O ATOM 1089 NE2 GLN A 68 3.126 12.910 1.491 1.00 0.00 N ATOM 0 H GLN A 68 0.266 8.952 3.614 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.177 11.789 2.760 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.873 9.548 2.560 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.912 10.802 1.336 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.608 12.214 3.778 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.751 10.939 4.154 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.174 12.884 1.125 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.850 13.426 0.992 1.00 0.00 H new ATOM 1098 N LEU A 69 -0.946 9.212 0.952 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.631 8.829 -0.313 1.00 0.00 C ATOM 1100 C LEU A 69 -3.144 9.008 -0.163 1.00 0.00 C ATOM 1101 O LEU A 69 -3.682 8.868 0.918 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.289 7.352 -0.522 1.00 0.00 C ATOM 1103 CG LEU A 69 0.183 7.088 -0.201 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.361 5.620 0.189 1.00 0.00 C ATOM 1105 CD2 LEU A 69 1.036 7.380 -1.432 1.00 0.00 C ATOM 0 H LEU A 69 -0.773 8.442 1.599 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.314 9.443 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.922 6.733 0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.498 7.067 -1.553 1.00 0.00 H new ATOM 0 HG LEU A 69 0.493 7.732 0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.409 5.429 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.248 5.400 1.066 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.049 4.983 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.084 7.191 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.723 6.735 -2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.910 8.423 -1.723 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.778 9.315 -1.260 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.241 9.519 -1.264 1.00 0.00 C ATOM 1119 C PRO A 70 -5.972 8.179 -1.397 1.00 0.00 C ATOM 1120 O PRO A 70 -5.764 7.439 -2.338 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.468 10.384 -2.499 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.310 10.101 -3.412 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.194 9.501 -2.588 1.00 0.00 C ATOM 0 HA PRO A 70 -5.615 9.976 -0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.415 10.139 -2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.509 11.441 -2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.609 9.414 -4.204 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -3.974 11.018 -3.896 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.855 8.554 -3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.328 10.162 -2.552 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.829 7.862 -0.464 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.573 6.571 -0.542 1.00 0.00 C ATOM 1133 C VAL A 71 -8.411 6.522 -1.821 1.00 0.00 C ATOM 1134 O VAL A 71 -9.588 6.827 -1.815 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.482 6.559 0.684 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.218 7.894 0.776 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.500 5.425 0.550 1.00 0.00 C ATOM 0 H VAL A 71 -7.046 8.440 0.348 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.902 5.712 -0.562 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.885 6.407 1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.869 7.891 1.650 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.494 8.703 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.817 8.042 -0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.150 5.415 1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.100 5.579 -0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -8.976 4.472 0.476 1.00 0.00 H new ATOM 1147 N THR A 72 -7.812 6.142 -2.915 1.00 0.00 N ATOM 1148 CA THR A 72 -8.567 6.068 -4.201 1.00 0.00 C ATOM 1149 C THR A 72 -9.997 5.580 -3.952 1.00 0.00 C ATOM 1150 O THR A 72 -10.280 4.937 -2.961 1.00 0.00 O ATOM 1151 CB THR A 72 -7.797 5.056 -5.050 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.413 5.135 -4.738 1.00 0.00 O ATOM 1153 CG2 THR A 72 -8.006 5.364 -6.533 1.00 0.00 C ATOM 0 H THR A 72 -6.829 5.878 -2.976 1.00 0.00 H new ATOM 0 HA THR A 72 -8.646 7.039 -4.690 1.00 0.00 H new ATOM 0 HB THR A 72 -8.162 4.051 -4.837 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.938 4.395 -5.169 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.456 4.641 -7.136 1.00 0.00 H new ATOM 0 HG22 THR A 72 -9.068 5.302 -6.771 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.643 6.369 -6.751 1.00 0.00 H new ATOM 1161 N ALA A 73 -10.901 5.882 -4.843 1.00 0.00 N ATOM 1162 CA ALA A 73 -12.312 5.436 -4.655 1.00 0.00 C ATOM 1163 C ALA A 73 -12.748 5.668 -3.206 1.00 0.00 C ATOM 1164 O ALA A 73 -12.162 6.454 -2.489 1.00 0.00 O ATOM 1165 CB ALA A 73 -12.302 3.942 -4.981 1.00 0.00 C ATOM 0 H ALA A 73 -10.725 6.418 -5.693 1.00 0.00 H new ATOM 0 HA ALA A 73 -13.008 5.985 -5.289 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -13.308 3.538 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -11.968 3.796 -6.008 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -11.623 3.426 -4.302 1.00 0.00 H new ATOM 1171 N ARG A 74 -13.775 4.990 -2.768 1.00 0.00 N ATOM 1172 CA ARG A 74 -14.245 5.175 -1.365 1.00 0.00 C ATOM 1173 C ARG A 74 -13.828 3.979 -0.505 1.00 0.00 C ATOM 1174 CB ARG A 74 -15.769 5.258 -1.464 1.00 0.00 C ATOM 1175 CG ARG A 74 -16.278 6.391 -0.571 1.00 0.00 C ATOM 1176 CD ARG A 74 -16.253 7.706 -1.352 1.00 0.00 C ATOM 1177 NE ARG A 74 -17.594 7.799 -1.993 1.00 0.00 N ATOM 1178 CZ ARG A 74 -18.248 8.930 -1.980 1.00 0.00 C ATOM 1179 NH1 ARG A 74 -17.940 9.870 -2.831 1.00 0.00 N ATOM 1180 NH2 ARG A 74 -19.207 9.120 -1.116 1.00 0.00 N ATOM 0 H ARG A 74 -14.308 4.318 -3.320 1.00 0.00 H new ATOM 0 HA ARG A 74 -13.818 6.064 -0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 74 -16.068 5.433 -2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 74 -16.216 4.312 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 74 -17.292 6.175 -0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 74 -15.656 6.473 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 74 -16.072 8.554 -0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 74 -15.458 7.707 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 74 -18.002 6.979 -2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 74 -17.189 9.721 -3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 74 -18.450 10.753 -2.822 1.00 0.00 H new ATOM 0 HH21 ARG A 74 -19.447 8.385 -0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 74 -19.717 10.003 -1.106 1.00 0.00 H new TER 1194 ARG A 74