USER MOD reduce.3.24.130724 H: found=0, std=0, add=530, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 530 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 53 TYR OH : rot -81:sc= 0.209 USER MOD Set 1.2: A 54 GLN :FLIP amide:sc= -2.92! C(o=-3.8!,f=-2.7!) USER MOD Set 2.1: A 24 THR OG1 : rot -160:sc= 0 USER MOD Set 2.2: A 65 ASN : amide:sc= -6.96! C(o=-7!,f=-18!) USER MOD Set 3.1: A 2 THR OG1 : rot 101:sc= 1.2 USER MOD Set 3.2: A 12 SER OG : rot 130:sc= -1.15 USER MOD Single : A 1 ILE N :NH3+ 152:sc= -0.113 (180deg=-0.453) USER MOD Single : A 4 TYR OH : rot 98:sc= 0.179 USER MOD Single : A 5 LYS NZ :NH3+ -114:sc= 1.22 (180deg=-0.142) USER MOD Single : A 6 THR OG1 : rot 155:sc= -1.11 USER MOD Single : A 11 THR OG1 : rot -74:sc= 0.297 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.945 F(o=-2.7,f=-0.95) USER MOD Single : A 20 ASN : amide:sc=-0.00558 X(o=-0.0056,f=-0.016) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= -1.96 (180deg=-3.76!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -15:sc= 0.763 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.0198 (180deg=-0.241) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc=4.57e-05 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -141:sc= -1.67 (180deg=-3.76!) USER MOD Single : A 60 SER OG : rot -62:sc= 1.12 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HE2:sc= -0.764 X(o=-0.76,f=-0.92) USER MOD Single : A 69 LYS NZ :NH3+ -167:sc= -0.0425 (180deg=-0.288) USER MOD Single : A 70 GLN :FLIP amide:sc=-0.000937 F(o=-1.3,f=-0.00094) USER MOD Single : A 71 LYS NZ :NH3+ -107:sc= -1.16 (180deg=-3.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.827 4.318 -0.069 1.00 0.29 N ATOM 2 CA ILE A 1 14.522 4.247 -0.776 1.00 0.23 C ATOM 3 C ILE A 1 13.392 4.786 0.092 1.00 0.20 C ATOM 4 O ILE A 1 13.391 4.607 1.309 1.00 0.27 O ATOM 5 CB ILE A 1 14.189 2.801 -1.191 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.776 2.716 -1.771 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.337 1.863 -0.005 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.389 1.328 -2.235 1.00 0.19 C ATOM 0 H1 ILE A 1 16.455 3.568 -0.423 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.265 5.246 -0.241 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.676 4.190 0.952 1.00 0.29 H new ATOM 0 HA ILE A 1 14.614 4.865 -1.669 1.00 0.23 H new ATOM 0 HB ILE A 1 14.893 2.495 -1.965 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.063 3.049 -1.017 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.696 3.405 -2.611 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.098 0.845 -0.314 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.363 1.900 0.362 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.656 2.170 0.789 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.375 1.347 -2.633 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.078 0.999 -3.013 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.435 0.637 -1.393 1.00 0.19 H new ATOM 22 N THR A 2 12.432 5.439 -0.550 1.00 0.18 N ATOM 23 CA THR A 2 11.292 6.009 0.144 1.00 0.17 C ATOM 24 C THR A 2 9.987 5.394 -0.350 1.00 0.20 C ATOM 25 O THR A 2 9.896 4.942 -1.491 1.00 0.27 O ATOM 26 CB THR A 2 11.226 7.531 -0.057 1.00 0.19 C ATOM 27 OG1 THR A 2 11.560 7.864 -1.409 1.00 0.26 O ATOM 28 CG2 THR A 2 12.166 8.243 0.899 1.00 0.19 C ATOM 0 H THR A 2 12.424 5.586 -1.559 1.00 0.18 H new ATOM 0 HA THR A 2 11.421 5.788 1.204 1.00 0.17 H new ATOM 0 HB THR A 2 10.208 7.859 0.152 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.739 8.034 -1.916 1.00 0.26 H new ATOM 0 HG21 THR A 2 12.102 9.319 0.738 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.884 8.012 1.926 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.188 7.910 0.720 1.00 0.19 H new ATOM 36 N CYS A 3 8.980 5.380 0.517 1.00 0.16 N ATOM 37 CA CYS A 3 7.674 4.822 0.165 1.00 0.19 C ATOM 38 C CYS A 3 6.560 5.527 0.941 1.00 0.19 C ATOM 39 O CYS A 3 6.776 5.992 2.061 1.00 0.27 O ATOM 40 CB CYS A 3 7.634 3.312 0.443 1.00 0.24 C ATOM 41 SG CYS A 3 9.210 2.445 0.158 1.00 0.41 S ATOM 0 H CYS A 3 9.040 5.747 1.467 1.00 0.16 H new ATOM 0 HA CYS A 3 7.515 4.984 -0.901 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.330 3.155 1.478 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.867 2.860 -0.187 1.00 0.24 H new ATOM 46 N TYR A 4 5.369 5.613 0.341 1.00 0.16 N ATOM 47 CA TYR A 4 4.233 6.258 0.983 1.00 0.18 C ATOM 48 C TYR A 4 3.620 5.372 2.064 1.00 0.23 C ATOM 49 O TYR A 4 3.336 4.195 1.835 1.00 0.26 O ATOM 50 CB TYR A 4 3.194 6.617 -0.071 1.00 0.20 C ATOM 51 CG TYR A 4 3.643 7.729 -1.000 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.164 8.915 -0.498 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.547 7.591 -2.380 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.576 9.929 -1.343 1.00 0.36 C ATOM 55 CE2 TYR A 4 3.959 8.598 -3.231 1.00 0.35 C ATOM 56 CZ TYR A 4 4.463 9.773 -2.703 1.00 0.28 C ATOM 57 OH TYR A 4 4.883 10.772 -3.550 1.00 0.35 O ATOM 0 H TYR A 4 5.172 5.242 -0.589 1.00 0.16 H new ATOM 0 HA TYR A 4 4.583 7.167 1.473 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.964 5.730 -0.661 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.271 6.918 0.426 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.249 9.047 0.571 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.143 6.679 -2.794 1.00 0.33 H new ATOM 0 HE1 TYR A 4 4.986 10.841 -0.935 1.00 0.36 H new ATOM 0 HE2 TYR A 4 3.888 8.469 -4.301 1.00 0.35 H new ATOM 0 HH TYR A 4 5.784 10.567 -3.876 1.00 0.35 H new ATOM 67 N LYS A 5 3.420 5.953 3.247 1.00 0.32 N ATOM 68 CA LYS A 5 2.851 5.229 4.382 1.00 0.40 C ATOM 69 C LYS A 5 1.324 5.314 4.407 1.00 0.49 C ATOM 70 O LYS A 5 0.754 6.395 4.299 1.00 0.86 O ATOM 71 CB LYS A 5 3.414 5.788 5.687 1.00 0.58 C ATOM 72 CG LYS A 5 4.927 5.682 5.792 1.00 0.92 C ATOM 73 CD LYS A 5 5.489 6.680 6.791 1.00 1.68 C ATOM 74 CE LYS A 5 4.989 6.409 8.202 1.00 2.11 C ATOM 75 NZ LYS A 5 5.550 7.376 9.186 1.00 2.69 N ATOM 0 H LYS A 5 3.645 6.928 3.444 1.00 0.32 H new ATOM 0 HA LYS A 5 3.126 4.180 4.274 1.00 0.40 H new ATOM 0 HB2 LYS A 5 3.124 6.835 5.779 1.00 0.58 H new ATOM 0 HB3 LYS A 5 2.962 5.257 6.525 1.00 0.58 H new ATOM 0 HG2 LYS A 5 5.202 4.671 6.093 1.00 0.92 H new ATOM 0 HG3 LYS A 5 5.373 5.856 4.813 1.00 0.92 H new ATOM 0 HD2 LYS A 5 6.578 6.635 6.776 1.00 1.68 H new ATOM 0 HD3 LYS A 5 5.208 7.690 6.493 1.00 1.68 H new ATOM 0 HE2 LYS A 5 3.901 6.465 8.218 1.00 2.11 H new ATOM 0 HE3 LYS A 5 5.260 5.395 8.495 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 6.174 6.874 9.849 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 6.094 8.106 8.684 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 4.774 7.824 9.713 1.00 2.69 H new ATOM 89 N THR A 6 0.684 4.155 4.570 1.00 0.46 N ATOM 90 CA THR A 6 -0.782 4.042 4.623 1.00 0.50 C ATOM 91 C THR A 6 -1.476 5.213 5.334 1.00 0.60 C ATOM 92 O THR A 6 -2.409 5.795 4.781 1.00 0.64 O ATOM 93 CB THR A 6 -1.218 2.744 5.336 1.00 0.57 C ATOM 94 OG1 THR A 6 -0.275 1.698 5.095 1.00 1.51 O ATOM 95 CG2 THR A 6 -2.598 2.309 4.866 1.00 1.08 C ATOM 0 H THR A 6 1.166 3.262 4.670 1.00 0.46 H new ATOM 0 HA THR A 6 -1.090 4.044 3.577 1.00 0.50 H new ATOM 0 HB THR A 6 -1.258 2.946 6.406 1.00 0.57 H new ATOM 0 HG1 THR A 6 -0.318 1.045 5.824 1.00 1.51 H new ATOM 0 HG21 THR A 6 -2.886 1.392 5.381 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.322 3.093 5.089 1.00 1.08 H new ATOM 0 HG23 THR A 6 -2.576 2.130 3.791 1.00 1.08 H new ATOM 103 N PRO A 7 -1.050 5.567 6.571 1.00 0.71 N ATOM 104 CA PRO A 7 -1.672 6.641 7.354 1.00 0.85 C ATOM 105 C PRO A 7 -2.168 7.823 6.533 1.00 0.81 C ATOM 106 O PRO A 7 -1.618 8.150 5.485 1.00 0.76 O ATOM 107 CB PRO A 7 -0.549 7.068 8.286 1.00 0.97 C ATOM 108 CG PRO A 7 0.200 5.810 8.556 1.00 1.03 C ATOM 109 CD PRO A 7 0.079 4.959 7.313 1.00 0.76 C ATOM 0 HA PRO A 7 -2.576 6.289 7.851 1.00 0.85 H new ATOM 0 HB2 PRO A 7 0.089 7.820 7.822 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -0.939 7.505 9.206 1.00 0.97 H new ATOM 0 HG2 PRO A 7 1.245 6.022 8.780 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -0.212 5.292 9.422 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.998 4.976 6.726 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.121 3.917 7.561 1.00 0.76 H new ATOM 117 N ILE A 8 -3.216 8.466 7.050 1.00 0.89 N ATOM 118 CA ILE A 8 -3.836 9.620 6.401 1.00 0.90 C ATOM 119 C ILE A 8 -2.795 10.551 5.779 1.00 0.81 C ATOM 120 O ILE A 8 -2.915 10.912 4.608 1.00 0.77 O ATOM 121 CB ILE A 8 -4.714 10.420 7.392 1.00 1.04 C ATOM 122 CG1 ILE A 8 -5.873 9.553 7.892 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.236 11.691 6.736 1.00 1.08 C ATOM 124 CD1 ILE A 8 -6.683 10.202 8.995 1.00 1.82 C ATOM 0 H ILE A 8 -3.658 8.201 7.930 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.467 9.225 5.605 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.103 10.706 8.248 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.532 9.324 7.055 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -5.476 8.604 8.254 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -5.852 12.241 7.448 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.396 12.312 6.427 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.835 11.430 5.863 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -7.486 9.531 9.299 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -6.037 10.406 9.849 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.109 11.137 8.631 1.00 1.82 H new ATOM 136 N PRO A 9 -1.767 10.975 6.547 1.00 0.81 N ATOM 137 CA PRO A 9 -0.714 11.848 6.025 1.00 0.75 C ATOM 138 C PRO A 9 0.246 11.103 5.111 1.00 0.61 C ATOM 139 O PRO A 9 1.459 11.285 5.203 1.00 0.56 O ATOM 140 CB PRO A 9 0.016 12.301 7.286 1.00 0.84 C ATOM 141 CG PRO A 9 -0.158 11.164 8.222 1.00 0.89 C ATOM 142 CD PRO A 9 -1.553 10.668 7.978 1.00 0.90 C ATOM 0 HA PRO A 9 -1.117 12.663 5.424 1.00 0.75 H new ATOM 0 HB2 PRO A 9 1.069 12.500 7.089 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.412 13.219 7.688 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.577 10.382 8.033 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.028 11.481 9.257 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -1.643 9.601 8.180 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.279 11.175 8.613 1.00 0.90 H new ATOM 150 N ILE A 10 -0.302 10.246 4.249 1.00 0.58 N ATOM 151 CA ILE A 10 0.505 9.482 3.310 1.00 0.46 C ATOM 152 C ILE A 10 1.652 10.330 2.777 1.00 0.36 C ATOM 153 O ILE A 10 1.463 11.204 1.929 1.00 0.40 O ATOM 154 CB ILE A 10 -0.349 8.932 2.141 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.054 7.643 2.572 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.514 8.681 0.911 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.486 7.530 2.094 1.00 0.61 C ATOM 0 H ILE A 10 -1.304 10.066 4.185 1.00 0.58 H new ATOM 0 HA ILE A 10 0.919 8.630 3.849 1.00 0.46 H new ATOM 0 HB ILE A 10 -1.101 9.677 1.879 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.489 6.790 2.196 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.040 7.581 3.660 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.108 8.295 0.103 1.00 0.54 H new ATOM 0 HG22 ILE A 10 0.979 9.615 0.596 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.289 7.953 1.152 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -2.912 6.589 2.442 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.069 8.361 2.491 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.509 7.558 1.005 1.00 0.61 H new ATOM 169 N THR A 11 2.838 10.072 3.306 1.00 0.30 N ATOM 170 CA THR A 11 4.030 10.804 2.913 1.00 0.27 C ATOM 171 C THR A 11 5.155 9.850 2.550 1.00 0.22 C ATOM 172 O THR A 11 5.120 8.668 2.897 1.00 0.24 O ATOM 173 CB THR A 11 4.512 11.744 4.035 1.00 0.33 C ATOM 174 OG1 THR A 11 4.443 11.075 5.300 1.00 0.38 O ATOM 175 CG2 THR A 11 3.675 13.014 4.078 1.00 0.39 C ATOM 0 H THR A 11 3.000 9.356 4.014 1.00 0.30 H new ATOM 0 HA THR A 11 3.763 11.402 2.042 1.00 0.27 H new ATOM 0 HB THR A 11 5.546 12.019 3.827 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.508 11.011 5.586 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.035 13.660 4.878 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.757 13.536 3.125 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.632 12.756 4.262 1.00 0.39 H new ATOM 183 N SER A 12 6.152 10.375 1.855 1.00 0.21 N ATOM 184 CA SER A 12 7.293 9.575 1.434 1.00 0.20 C ATOM 185 C SER A 12 8.384 9.594 2.498 1.00 0.25 C ATOM 186 O SER A 12 8.849 10.659 2.906 1.00 0.37 O ATOM 187 CB SER A 12 7.835 10.100 0.105 1.00 0.26 C ATOM 188 OG SER A 12 9.214 9.808 -0.039 1.00 0.58 O ATOM 0 H SER A 12 6.195 11.353 1.570 1.00 0.21 H new ATOM 0 HA SER A 12 6.966 8.544 1.300 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.278 9.654 -0.719 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.681 11.178 0.047 1.00 0.26 H new ATOM 0 HG SER A 12 9.371 9.391 -0.912 1.00 0.58 H new ATOM 194 N GLU A 13 8.787 8.408 2.943 1.00 0.19 N ATOM 195 CA GLU A 13 9.817 8.290 3.972 1.00 0.26 C ATOM 196 C GLU A 13 10.737 7.113 3.686 1.00 0.19 C ATOM 197 O GLU A 13 10.332 6.131 3.064 1.00 0.16 O ATOM 198 CB GLU A 13 9.186 8.138 5.358 1.00 0.36 C ATOM 199 CG GLU A 13 8.557 9.419 5.882 1.00 1.32 C ATOM 200 CD GLU A 13 8.140 9.312 7.336 1.00 1.92 C ATOM 201 OE1 GLU A 13 9.034 9.279 8.209 1.00 2.55 O ATOM 202 OE2 GLU A 13 6.922 9.260 7.603 1.00 2.36 O ATOM 0 H GLU A 13 8.418 7.517 2.609 1.00 0.19 H new ATOM 0 HA GLU A 13 10.409 9.205 3.957 1.00 0.26 H new ATOM 0 HB2 GLU A 13 8.425 7.359 5.318 1.00 0.36 H new ATOM 0 HB3 GLU A 13 9.949 7.803 6.061 1.00 0.36 H new ATOM 0 HG2 GLU A 13 9.266 10.239 5.771 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.686 9.666 5.275 1.00 1.32 H new ATOM 209 N THR A 14 11.976 7.215 4.154 1.00 0.23 N ATOM 210 CA THR A 14 12.961 6.169 3.933 1.00 0.20 C ATOM 211 C THR A 14 12.597 4.888 4.675 1.00 0.21 C ATOM 212 O THR A 14 11.948 4.924 5.721 1.00 0.24 O ATOM 213 CB THR A 14 14.367 6.625 4.362 1.00 0.23 C ATOM 214 OG1 THR A 14 14.664 7.903 3.787 1.00 0.29 O ATOM 215 CG2 THR A 14 15.413 5.615 3.919 1.00 0.25 C ATOM 0 H THR A 14 12.320 8.013 4.689 1.00 0.23 H new ATOM 0 HA THR A 14 12.964 5.964 2.862 1.00 0.20 H new ATOM 0 HB THR A 14 14.387 6.702 5.449 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.559 8.187 4.066 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.401 5.954 4.231 1.00 0.25 H new ATOM 0 HG22 THR A 14 15.201 4.648 4.374 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.389 5.518 2.834 1.00 0.25 H new ATOM 223 N CYS A 15 13.025 3.758 4.121 1.00 0.23 N ATOM 224 CA CYS A 15 12.750 2.454 4.711 1.00 0.29 C ATOM 225 C CYS A 15 13.717 2.134 5.842 1.00 0.28 C ATOM 226 O CYS A 15 14.607 2.921 6.162 1.00 0.29 O ATOM 227 CB CYS A 15 12.849 1.362 3.645 1.00 0.35 C ATOM 228 SG CYS A 15 11.421 1.277 2.521 1.00 0.81 S ATOM 0 H CYS A 15 13.567 3.720 3.258 1.00 0.23 H new ATOM 0 HA CYS A 15 11.740 2.488 5.119 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.751 1.528 3.055 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.964 0.398 4.140 1.00 0.35 H new ATOM 233 N ALA A 16 13.521 0.966 6.441 1.00 0.34 N ATOM 234 CA ALA A 16 14.370 0.502 7.529 1.00 0.36 C ATOM 235 C ALA A 16 15.499 -0.371 6.982 1.00 0.32 C ATOM 236 O ALA A 16 15.395 -0.898 5.874 1.00 0.29 O ATOM 237 CB ALA A 16 13.540 -0.271 8.544 1.00 0.39 C ATOM 0 H ALA A 16 12.775 0.318 6.188 1.00 0.34 H new ATOM 0 HA ALA A 16 14.812 1.365 8.027 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.183 -0.614 9.354 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.763 0.378 8.948 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.079 -1.131 8.058 1.00 0.39 H new ATOM 243 N PRO A 17 16.597 -0.539 7.744 1.00 0.38 N ATOM 244 CA PRO A 17 17.735 -1.356 7.311 1.00 0.40 C ATOM 245 C PRO A 17 17.317 -2.775 6.943 1.00 0.35 C ATOM 246 O PRO A 17 16.644 -3.456 7.717 1.00 0.36 O ATOM 247 CB PRO A 17 18.668 -1.371 8.529 1.00 0.50 C ATOM 248 CG PRO A 17 17.841 -0.883 9.671 1.00 0.61 C ATOM 249 CD PRO A 17 16.822 0.044 9.075 1.00 0.47 C ATOM 0 HA PRO A 17 18.203 -0.950 6.414 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.048 -2.375 8.720 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.533 -0.728 8.368 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.359 -1.713 10.187 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.457 -0.365 10.406 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.906 0.073 9.665 1.00 0.47 H new ATOM 0 HD3 PRO A 17 17.193 1.067 9.012 1.00 0.47 H new ATOM 257 N GLY A 18 17.720 -3.212 5.753 1.00 0.36 N ATOM 258 CA GLY A 18 17.378 -4.547 5.296 1.00 0.35 C ATOM 259 C GLY A 18 16.299 -4.536 4.230 1.00 0.32 C ATOM 260 O GLY A 18 16.215 -5.454 3.414 1.00 0.34 O ATOM 0 H GLY A 18 18.278 -2.665 5.097 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.270 -5.032 4.900 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.041 -5.143 6.144 1.00 0.35 H new ATOM 264 N GLN A 19 15.472 -3.495 4.237 1.00 0.28 N ATOM 265 CA GLN A 19 14.390 -3.369 3.265 1.00 0.26 C ATOM 266 C GLN A 19 14.808 -2.460 2.114 1.00 0.20 C ATOM 267 O GLN A 19 15.593 -1.530 2.303 1.00 0.41 O ATOM 268 CB GLN A 19 13.130 -2.827 3.941 1.00 0.40 C ATOM 269 CG GLN A 19 13.025 -3.196 5.414 1.00 0.48 C ATOM 270 CD GLN A 19 11.598 -3.452 5.863 1.00 0.59 C ATOM 271 OE1 GLN A 19 10.641 -2.814 5.201 1.00 1.44 O flip ATOM 272 NE2 GLN A 19 11.359 -4.222 6.794 1.00 0.53 N flip ATOM 0 H GLN A 19 15.530 -2.726 4.905 1.00 0.28 H new ATOM 0 HA GLN A 19 14.171 -4.357 2.861 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.114 -1.741 3.844 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.254 -3.207 3.416 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.624 -4.087 5.603 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.450 -2.392 6.015 1.00 0.48 H new ATOM 0 HE21 GLN A 19 12.125 -4.692 7.276 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.395 -4.389 7.083 1.00 0.53 H new ATOM 281 N ASN A 20 14.282 -2.730 0.922 1.00 0.19 N ATOM 282 CA ASN A 20 14.617 -1.941 -0.256 1.00 0.21 C ATOM 283 C ASN A 20 13.450 -1.865 -1.235 1.00 0.17 C ATOM 284 O ASN A 20 13.619 -1.443 -2.379 1.00 0.21 O ATOM 285 CB ASN A 20 15.832 -2.550 -0.951 1.00 0.36 C ATOM 286 CG ASN A 20 15.639 -4.020 -1.264 1.00 1.26 C ATOM 287 OD1 ASN A 20 15.135 -4.380 -2.327 1.00 2.05 O ATOM 288 ND2 ASN A 20 16.040 -4.880 -0.335 1.00 2.02 N ATOM 0 H ASN A 20 13.623 -3.489 0.748 1.00 0.19 H new ATOM 0 HA ASN A 20 14.844 -0.927 0.073 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.029 -2.007 -1.875 1.00 0.36 H new ATOM 0 HB3 ASN A 20 16.710 -2.428 -0.316 1.00 0.36 H new ATOM 0 HD21 ASN A 20 15.935 -5.883 -0.489 1.00 2.02 H new ATOM 0 HD22 ASN A 20 16.453 -4.538 0.533 1.00 2.02 H new ATOM 295 N LEU A 21 12.269 -2.274 -0.787 1.00 0.18 N ATOM 296 CA LEU A 21 11.082 -2.246 -1.635 1.00 0.18 C ATOM 297 C LEU A 21 9.873 -1.704 -0.896 1.00 0.21 C ATOM 298 O LEU A 21 9.844 -1.648 0.328 1.00 0.39 O ATOM 299 CB LEU A 21 10.755 -3.644 -2.146 1.00 0.21 C ATOM 300 CG LEU A 21 11.543 -4.097 -3.367 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.206 -5.542 -3.680 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.239 -3.201 -4.560 1.00 1.31 C ATOM 0 H LEU A 21 12.107 -2.628 0.156 1.00 0.18 H new ATOM 0 HA LEU A 21 11.308 -1.585 -2.472 1.00 0.18 H new ATOM 0 HB2 LEU A 21 10.928 -4.356 -1.339 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.692 -3.685 -2.385 1.00 0.21 H new ATOM 0 HG LEU A 21 12.609 -4.021 -3.154 1.00 0.70 H new ATOM 0 HD11 LEU A 21 11.770 -5.866 -4.554 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.466 -6.169 -2.827 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.139 -5.631 -3.884 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.811 -3.539 -5.424 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.174 -3.248 -4.788 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.514 -2.173 -4.323 1.00 1.31 H new ATOM 314 N CYS A 22 8.869 -1.318 -1.663 1.00 0.20 N ATOM 315 CA CYS A 22 7.629 -0.800 -1.113 1.00 0.21 C ATOM 316 C CYS A 22 6.472 -1.662 -1.599 1.00 0.20 C ATOM 317 O CYS A 22 6.385 -1.972 -2.788 1.00 0.31 O ATOM 318 CB CYS A 22 7.428 0.654 -1.539 1.00 0.24 C ATOM 319 SG CYS A 22 8.975 1.610 -1.678 1.00 0.35 S ATOM 0 H CYS A 22 8.890 -1.355 -2.682 1.00 0.20 H new ATOM 0 HA CYS A 22 7.671 -0.832 -0.024 1.00 0.21 H new ATOM 0 HB2 CYS A 22 6.915 0.672 -2.500 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.773 1.145 -0.819 1.00 0.24 H new ATOM 324 N TYR A 23 5.583 -2.051 -0.691 1.00 0.21 N ATOM 325 CA TYR A 23 4.464 -2.898 -1.063 1.00 0.20 C ATOM 326 C TYR A 23 3.138 -2.192 -0.866 1.00 0.19 C ATOM 327 O TYR A 23 2.970 -1.374 0.041 1.00 0.20 O ATOM 328 CB TYR A 23 4.472 -4.211 -0.271 1.00 0.22 C ATOM 329 CG TYR A 23 4.158 -4.052 1.203 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.845 -4.055 1.654 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.175 -3.889 2.142 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.551 -3.902 2.996 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.888 -3.737 3.484 1.00 0.23 C ATOM 334 CZ TYR A 23 3.591 -3.776 3.913 1.00 0.23 C ATOM 335 OH TYR A 23 3.286 -3.591 5.243 1.00 0.25 O ATOM 0 H TYR A 23 5.617 -1.795 0.296 1.00 0.21 H new ATOM 0 HA TYR A 23 4.581 -3.125 -2.123 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.746 -4.893 -0.714 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.452 -4.678 -0.374 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.040 -4.179 0.945 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.204 -3.881 1.815 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.524 -3.880 3.330 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.688 -3.587 4.194 1.00 0.23 H new ATOM 0 HH TYR A 23 4.114 -3.521 5.762 1.00 0.25 H new ATOM 345 N THR A 24 2.208 -2.527 -1.737 1.00 0.18 N ATOM 346 CA THR A 24 0.866 -1.977 -1.697 1.00 0.18 C ATOM 347 C THR A 24 -0.147 -3.111 -1.701 1.00 0.16 C ATOM 348 O THR A 24 -0.360 -3.762 -2.723 1.00 0.18 O ATOM 349 CB THR A 24 0.596 -1.042 -2.893 1.00 0.22 C ATOM 350 OG1 THR A 24 1.521 0.052 -2.880 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.828 -0.507 -2.854 1.00 0.25 C ATOM 0 H THR A 24 2.361 -3.191 -2.496 1.00 0.18 H new ATOM 0 HA THR A 24 0.771 -1.389 -0.784 1.00 0.18 H new ATOM 0 HB THR A 24 0.726 -1.617 -3.810 1.00 0.22 H new ATOM 0 HG1 THR A 24 1.165 0.787 -3.421 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.993 0.150 -3.708 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.531 -1.339 -2.895 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.981 0.052 -1.931 1.00 0.25 H new ATOM 359 N LYS A 25 -0.770 -3.339 -0.555 1.00 0.16 N ATOM 360 CA LYS A 25 -1.744 -4.410 -0.417 1.00 0.17 C ATOM 361 C LYS A 25 -3.150 -3.895 -0.656 1.00 0.16 C ATOM 362 O LYS A 25 -3.609 -2.987 0.027 1.00 0.19 O ATOM 363 CB LYS A 25 -1.657 -5.012 0.982 1.00 0.23 C ATOM 364 CG LYS A 25 -1.598 -6.526 1.005 1.00 0.35 C ATOM 365 CD LYS A 25 -0.359 -7.003 1.733 1.00 0.60 C ATOM 366 CE LYS A 25 -0.212 -8.514 1.677 1.00 0.69 C ATOM 367 NZ LYS A 25 0.408 -8.961 0.402 1.00 0.75 N ATOM 0 H LYS A 25 -0.618 -2.795 0.294 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.519 -5.174 -1.162 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.772 -4.618 1.480 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.521 -4.685 1.560 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.488 -6.922 1.494 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -1.597 -6.910 -0.015 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.522 -6.537 1.293 1.00 0.60 H new ATOM 0 HD3 LYS A 25 -0.404 -6.681 2.774 1.00 0.60 H new ATOM 0 HE2 LYS A 25 0.397 -8.851 2.515 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.192 -8.979 1.788 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.177 -9.961 0.236 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.041 -8.386 -0.383 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.440 -8.849 0.460 1.00 0.75 H new ATOM 381 N THR A 26 -3.829 -4.486 -1.626 1.00 0.18 N ATOM 382 CA THR A 26 -5.191 -4.081 -1.953 1.00 0.21 C ATOM 383 C THR A 26 -6.164 -5.207 -1.640 1.00 0.24 C ATOM 384 O THR A 26 -5.951 -6.351 -2.042 1.00 0.28 O ATOM 385 CB THR A 26 -5.327 -3.677 -3.432 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.159 -4.824 -4.274 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.299 -2.617 -3.799 1.00 0.31 C ATOM 0 H THR A 26 -3.463 -5.245 -2.200 1.00 0.18 H new ATOM 0 HA THR A 26 -5.428 -3.210 -1.342 1.00 0.21 H new ATOM 0 HB THR A 26 -6.324 -3.263 -3.581 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.249 -4.557 -5.213 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.414 -2.347 -4.849 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.450 -1.734 -3.178 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.296 -3.010 -3.633 1.00 0.31 H new ATOM 395 N TRP A 27 -7.233 -4.881 -0.923 1.00 0.25 N ATOM 396 CA TRP A 27 -8.218 -5.891 -0.540 1.00 0.31 C ATOM 397 C TRP A 27 -9.532 -5.259 -0.083 1.00 0.37 C ATOM 398 O TRP A 27 -9.639 -4.040 0.085 1.00 0.38 O ATOM 399 CB TRP A 27 -7.646 -6.756 0.594 1.00 0.32 C ATOM 400 CG TRP A 27 -6.927 -5.932 1.617 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.241 -4.664 1.982 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.784 -6.297 2.399 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.357 -4.199 2.908 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.459 -5.180 3.193 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.997 -7.443 2.508 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.390 -5.173 4.075 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.933 -7.433 3.391 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.639 -6.304 4.163 1.00 0.39 C ATOM 0 H TRP A 27 -7.441 -3.937 -0.597 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.429 -6.504 -1.417 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.455 -7.306 1.074 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.962 -7.495 0.177 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -8.076 -4.101 1.592 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.367 -3.266 3.321 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.214 -8.320 1.915 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.161 -4.302 4.671 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.316 -8.315 3.487 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.800 -6.331 4.842 1.00 0.39 H new ATOM 419 N CYS A 28 -10.522 -6.116 0.119 1.00 0.45 N ATOM 420 CA CYS A 28 -11.844 -5.701 0.574 1.00 0.54 C ATOM 421 C CYS A 28 -12.607 -6.912 1.108 1.00 0.62 C ATOM 422 O CYS A 28 -12.939 -7.823 0.349 1.00 0.64 O ATOM 423 CB CYS A 28 -12.622 -5.061 -0.579 1.00 0.59 C ATOM 424 SG CYS A 28 -13.389 -3.459 -0.172 1.00 1.31 S ATOM 0 H CYS A 28 -10.433 -7.121 -0.028 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.731 -4.966 1.371 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.947 -4.923 -1.424 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.401 -5.751 -0.903 1.00 0.59 H new ATOM 429 N ASP A 29 -12.884 -6.924 2.409 1.00 0.69 N ATOM 430 CA ASP A 29 -13.607 -8.042 3.013 1.00 0.78 C ATOM 431 C ASP A 29 -14.406 -7.603 4.236 1.00 0.90 C ATOM 432 O ASP A 29 -15.504 -7.061 4.116 1.00 0.97 O ATOM 433 CB ASP A 29 -12.632 -9.155 3.403 1.00 0.78 C ATOM 434 CG ASP A 29 -13.342 -10.440 3.783 1.00 1.36 C ATOM 435 OD1 ASP A 29 -13.597 -11.267 2.883 1.00 1.48 O ATOM 436 OD2 ASP A 29 -13.644 -10.619 4.983 1.00 2.22 O ATOM 0 H ASP A 29 -12.623 -6.183 3.059 1.00 0.69 H new ATOM 0 HA ASP A 29 -14.310 -8.418 2.269 1.00 0.78 H new ATOM 0 HB2 ASP A 29 -11.956 -9.350 2.571 1.00 0.78 H new ATOM 0 HB3 ASP A 29 -12.019 -8.821 4.240 1.00 0.78 H new ATOM 441 N ALA A 30 -13.838 -7.848 5.413 1.00 0.94 N ATOM 442 CA ALA A 30 -14.482 -7.499 6.674 1.00 1.07 C ATOM 443 C ALA A 30 -14.720 -6.000 6.783 1.00 1.06 C ATOM 444 O ALA A 30 -15.854 -5.546 6.931 1.00 1.16 O ATOM 445 CB ALA A 30 -13.630 -7.971 7.842 1.00 1.13 C ATOM 0 H ALA A 30 -12.925 -8.291 5.519 1.00 0.94 H new ATOM 0 HA ALA A 30 -15.451 -7.998 6.703 1.00 1.07 H new ATOM 0 HB1 ALA A 30 -14.119 -7.706 8.779 1.00 1.13 H new ATOM 0 HB2 ALA A 30 -13.508 -9.053 7.790 1.00 1.13 H new ATOM 0 HB3 ALA A 30 -12.652 -7.493 7.795 1.00 1.13 H new ATOM 451 N TRP A 31 -13.637 -5.239 6.706 1.00 0.98 N ATOM 452 CA TRP A 31 -13.708 -3.787 6.807 1.00 0.99 C ATOM 453 C TRP A 31 -14.397 -3.191 5.583 1.00 0.98 C ATOM 454 O TRP A 31 -14.806 -2.030 5.591 1.00 1.04 O ATOM 455 CB TRP A 31 -12.304 -3.190 6.949 1.00 0.94 C ATOM 456 CG TRP A 31 -11.258 -4.183 7.370 1.00 0.91 C ATOM 457 CD1 TRP A 31 -10.831 -4.440 8.642 1.00 0.98 C ATOM 458 CD2 TRP A 31 -10.505 -5.051 6.514 1.00 0.86 C ATOM 459 NE1 TRP A 31 -9.856 -5.405 8.626 1.00 0.98 N ATOM 460 CE2 TRP A 31 -9.638 -5.799 7.332 1.00 0.91 C ATOM 461 CE3 TRP A 31 -10.481 -5.267 5.134 1.00 0.81 C ATOM 462 CZ2 TRP A 31 -8.754 -6.744 6.814 1.00 0.92 C ATOM 463 CZ3 TRP A 31 -9.606 -6.206 4.620 1.00 0.81 C ATOM 464 CH2 TRP A 31 -8.753 -6.933 5.459 1.00 0.87 C ATOM 0 H TRP A 31 -12.694 -5.605 6.573 1.00 0.98 H new ATOM 0 HA TRP A 31 -14.292 -3.541 7.694 1.00 0.99 H new ATOM 0 HB2 TRP A 31 -12.010 -2.749 5.997 1.00 0.94 H new ATOM 0 HB3 TRP A 31 -12.336 -2.381 7.678 1.00 0.94 H new ATOM 0 HD1 TRP A 31 -11.206 -3.954 9.531 1.00 0.98 H new ATOM 0 HE1 TRP A 31 -9.371 -5.770 9.446 1.00 0.98 H new ATOM 0 HE3 TRP A 31 -11.135 -4.710 4.480 1.00 0.81 H new ATOM 0 HZ2 TRP A 31 -8.094 -7.306 7.458 1.00 0.92 H new ATOM 0 HZ3 TRP A 31 -9.580 -6.381 3.555 1.00 0.81 H new ATOM 0 HH2 TRP A 31 -8.080 -7.659 5.027 1.00 0.87 H new ATOM 475 N CYS A 32 -14.521 -3.997 4.534 1.00 0.94 N ATOM 476 CA CYS A 32 -15.155 -3.554 3.299 1.00 0.97 C ATOM 477 C CYS A 32 -16.650 -3.331 3.505 1.00 1.10 C ATOM 478 O CYS A 32 -17.106 -2.192 3.607 1.00 1.47 O ATOM 479 CB CYS A 32 -14.914 -4.579 2.188 1.00 0.95 C ATOM 480 SG CYS A 32 -15.236 -3.953 0.509 1.00 0.97 S ATOM 0 H CYS A 32 -14.190 -4.962 4.515 1.00 0.94 H new ATOM 0 HA CYS A 32 -14.710 -2.604 3.004 1.00 0.97 H new ATOM 0 HB2 CYS A 32 -13.881 -4.922 2.244 1.00 0.95 H new ATOM 0 HB3 CYS A 32 -15.548 -5.448 2.367 1.00 0.95 H new ATOM 485 N GLY A 33 -17.406 -4.422 3.581 1.00 1.28 N ATOM 486 CA GLY A 33 -18.840 -4.317 3.769 1.00 1.47 C ATOM 487 C GLY A 33 -19.563 -3.957 2.487 1.00 2.07 C ATOM 488 O GLY A 33 -20.483 -4.660 2.067 1.00 2.53 O ATOM 0 H GLY A 33 -17.051 -5.376 3.516 1.00 1.28 H new ATOM 0 HA2 GLY A 33 -19.225 -5.264 4.147 1.00 1.47 H new ATOM 0 HA3 GLY A 33 -19.051 -3.562 4.527 1.00 1.47 H new ATOM 492 N SER A 34 -19.143 -2.861 1.861 1.00 2.44 N ATOM 493 CA SER A 34 -19.756 -2.406 0.621 1.00 3.45 C ATOM 494 C SER A 34 -18.818 -1.480 -0.150 1.00 3.56 C ATOM 495 O SER A 34 -18.754 -1.535 -1.378 1.00 4.28 O ATOM 496 CB SER A 34 -21.072 -1.681 0.912 1.00 4.13 C ATOM 497 OG SER A 34 -21.991 -2.533 1.572 1.00 4.69 O ATOM 0 H SER A 34 -18.380 -2.272 2.194 1.00 2.44 H new ATOM 0 HA SER A 34 -19.957 -3.284 0.007 1.00 3.45 H new ATOM 0 HB2 SER A 34 -20.878 -0.803 1.529 1.00 4.13 H new ATOM 0 HB3 SER A 34 -21.508 -1.325 -0.021 1.00 4.13 H new ATOM 0 HG SER A 34 -21.694 -3.463 1.487 1.00 4.69 H new ATOM 503 N ARG A 35 -18.093 -0.630 0.574 1.00 3.00 N ATOM 504 CA ARG A 35 -17.175 0.308 -0.054 1.00 3.12 C ATOM 505 C ARG A 35 -16.001 0.634 0.860 1.00 2.03 C ATOM 506 O ARG A 35 -15.232 1.559 0.592 1.00 2.11 O ATOM 507 CB ARG A 35 -17.915 1.585 -0.423 1.00 3.95 C ATOM 508 CG ARG A 35 -18.627 2.235 0.749 1.00 4.47 C ATOM 509 CD ARG A 35 -19.500 3.393 0.294 1.00 5.52 C ATOM 510 NE ARG A 35 -20.164 4.052 1.415 1.00 6.05 N ATOM 511 CZ ARG A 35 -21.185 4.893 1.275 1.00 7.03 C ATOM 512 NH1 ARG A 35 -21.659 5.173 0.069 1.00 7.53 N ATOM 513 NH2 ARG A 35 -21.733 5.454 2.344 1.00 7.71 N ATOM 0 H ARG A 35 -18.125 -0.574 1.592 1.00 3.00 H new ATOM 0 HA ARG A 35 -16.779 -0.159 -0.956 1.00 3.12 H new ATOM 0 HB2 ARG A 35 -17.206 2.296 -0.846 1.00 3.95 H new ATOM 0 HB3 ARG A 35 -18.644 1.360 -1.201 1.00 3.95 H new ATOM 0 HG2 ARG A 35 -19.241 1.494 1.260 1.00 4.47 H new ATOM 0 HG3 ARG A 35 -17.892 2.593 1.470 1.00 4.47 H new ATOM 0 HD2 ARG A 35 -18.889 4.119 -0.242 1.00 5.52 H new ATOM 0 HD3 ARG A 35 -20.250 3.028 -0.407 1.00 5.52 H new ATOM 0 HE ARG A 35 -19.826 3.857 2.357 1.00 6.05 H new ATOM 0 HH11 ARG A 35 -21.241 4.743 -0.756 1.00 7.53 H new ATOM 0 HH12 ARG A 35 -22.442 5.818 -0.034 1.00 7.53 H new ATOM 0 HH21 ARG A 35 -21.372 5.241 3.274 1.00 7.71 H new ATOM 0 HH22 ARG A 35 -22.516 6.099 2.237 1.00 7.71 H new ATOM 527 N GLY A 36 -15.873 -0.121 1.942 1.00 1.30 N ATOM 528 CA GLY A 36 -14.784 0.099 2.879 1.00 1.09 C ATOM 529 C GLY A 36 -13.470 -0.471 2.381 1.00 0.99 C ATOM 530 O GLY A 36 -12.851 -1.300 3.049 1.00 1.47 O ATOM 0 H GLY A 36 -16.503 -0.884 2.190 1.00 1.30 H new ATOM 0 HA2 GLY A 36 -14.670 1.169 3.055 1.00 1.09 H new ATOM 0 HA3 GLY A 36 -15.035 -0.356 3.837 1.00 1.09 H new ATOM 534 N LYS A 37 -13.044 -0.022 1.204 1.00 0.68 N ATOM 535 CA LYS A 37 -11.806 -0.485 0.603 1.00 0.57 C ATOM 536 C LYS A 37 -10.610 -0.217 1.510 1.00 0.52 C ATOM 537 O LYS A 37 -10.377 0.916 1.930 1.00 0.60 O ATOM 538 CB LYS A 37 -11.596 0.195 -0.749 1.00 0.62 C ATOM 539 CG LYS A 37 -12.710 -0.070 -1.747 1.00 0.84 C ATOM 540 CD LYS A 37 -12.412 0.564 -3.097 1.00 1.27 C ATOM 541 CE LYS A 37 -13.536 0.319 -4.088 1.00 1.92 C ATOM 542 NZ LYS A 37 -14.819 0.921 -3.631 1.00 2.59 N ATOM 0 H LYS A 37 -13.546 0.669 0.646 1.00 0.68 H new ATOM 0 HA LYS A 37 -11.885 -1.563 0.461 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.507 1.270 -0.595 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.652 -0.145 -1.174 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -12.842 -1.145 -1.870 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.649 0.324 -1.358 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -12.264 1.637 -2.971 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.481 0.158 -3.493 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -13.263 0.737 -5.057 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -13.668 -0.754 -4.229 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -15.488 0.959 -4.427 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -15.222 0.341 -2.868 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -14.645 1.884 -3.279 1.00 2.59 H new ATOM 556 N VAL A 38 -9.856 -1.270 1.805 1.00 0.44 N ATOM 557 CA VAL A 38 -8.671 -1.156 2.648 1.00 0.42 C ATOM 558 C VAL A 38 -7.425 -1.419 1.820 1.00 0.33 C ATOM 559 O VAL A 38 -7.469 -2.171 0.847 1.00 0.29 O ATOM 560 CB VAL A 38 -8.723 -2.145 3.833 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.504 -1.999 4.740 1.00 1.00 C ATOM 562 CG2 VAL A 38 -10.000 -1.938 4.626 1.00 1.21 C ATOM 0 H VAL A 38 -10.045 -2.215 1.472 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.642 -0.144 3.052 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.712 -3.157 3.428 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.575 -2.711 5.563 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.598 -2.196 4.167 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.467 -0.985 5.139 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -10.028 -2.640 5.460 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.029 -0.918 5.009 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.861 -2.108 3.980 1.00 1.21 H new ATOM 572 N ILE A 39 -6.323 -0.774 2.179 1.00 0.33 N ATOM 573 CA ILE A 39 -5.074 -0.960 1.454 1.00 0.28 C ATOM 574 C ILE A 39 -3.861 -0.756 2.358 1.00 0.33 C ATOM 575 O ILE A 39 -3.660 0.330 2.900 1.00 0.55 O ATOM 576 CB ILE A 39 -4.973 -0.006 0.241 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.961 -0.419 -0.851 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.554 0.012 -0.309 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.041 0.562 -2.001 1.00 0.40 C ATOM 0 H ILE A 39 -6.268 -0.122 2.962 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.077 -1.989 1.096 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.227 1.000 0.575 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.673 -1.397 -1.238 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.952 -0.530 -0.410 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.503 0.689 -1.162 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.868 0.353 0.466 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.274 -0.993 -0.626 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.761 0.203 -2.736 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.359 1.535 -1.627 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.061 0.655 -2.469 1.00 0.40 H new ATOM 591 N GLU A 40 -3.056 -1.805 2.517 1.00 0.22 N ATOM 592 CA GLU A 40 -1.850 -1.719 3.337 1.00 0.24 C ATOM 593 C GLU A 40 -0.741 -1.011 2.567 1.00 0.26 C ATOM 594 O GLU A 40 -0.616 -1.169 1.352 1.00 0.54 O ATOM 595 CB GLU A 40 -1.381 -3.110 3.780 1.00 0.28 C ATOM 596 CG GLU A 40 -1.759 -3.450 5.212 1.00 0.62 C ATOM 597 CD GLU A 40 -1.092 -2.538 6.223 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.079 -2.796 6.575 1.00 2.21 O ATOM 599 OE2 GLU A 40 -1.740 -1.565 6.664 1.00 1.43 O ATOM 0 H GLU A 40 -3.216 -2.718 2.092 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.089 -1.142 4.231 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -1.808 -3.858 3.112 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -0.298 -3.170 3.675 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -2.841 -3.381 5.324 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -1.482 -4.483 5.422 1.00 0.62 H new ATOM 606 N LEU A 41 0.058 -0.231 3.280 1.00 0.19 N ATOM 607 CA LEU A 41 1.152 0.513 2.669 1.00 0.22 C ATOM 608 C LEU A 41 2.388 0.466 3.560 1.00 0.21 C ATOM 609 O LEU A 41 2.383 1.006 4.667 1.00 0.29 O ATOM 610 CB LEU A 41 0.721 1.967 2.443 1.00 0.34 C ATOM 611 CG LEU A 41 0.843 2.489 1.012 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.156 1.555 0.026 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.259 3.889 0.910 1.00 1.30 C ATOM 0 H LEU A 41 -0.031 -0.096 4.287 1.00 0.19 H new ATOM 0 HA LEU A 41 1.399 0.057 1.710 1.00 0.22 H new ATOM 0 HB2 LEU A 41 -0.317 2.070 2.759 1.00 0.34 H new ATOM 0 HB3 LEU A 41 1.317 2.607 3.094 1.00 0.34 H new ATOM 0 HG LEU A 41 1.902 2.529 0.756 1.00 0.36 H new ATOM 0 HD11 LEU A 41 0.259 1.952 -0.984 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.617 0.569 0.077 1.00 1.06 H new ATOM 0 HD13 LEU A 41 -0.901 1.474 0.278 1.00 1.06 H new ATOM 0 HD21 LEU A 41 0.353 4.249 -0.115 1.00 1.30 H new ATOM 0 HD22 LEU A 41 -0.794 3.865 1.192 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.799 4.558 1.580 1.00 1.30 H new ATOM 625 N GLY A 42 3.445 -0.181 3.078 1.00 0.21 N ATOM 626 CA GLY A 42 4.659 -0.282 3.868 1.00 0.22 C ATOM 627 C GLY A 42 5.897 -0.566 3.039 1.00 0.20 C ATOM 628 O GLY A 42 5.944 -0.263 1.848 1.00 0.24 O ATOM 0 H GLY A 42 3.483 -0.633 2.164 1.00 0.21 H new ATOM 0 HA2 GLY A 42 4.804 0.648 4.417 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.537 -1.073 4.608 1.00 0.22 H new ATOM 632 N CYS A 43 6.899 -1.155 3.685 1.00 0.21 N ATOM 633 CA CYS A 43 8.161 -1.483 3.032 1.00 0.21 C ATOM 634 C CYS A 43 8.533 -2.944 3.283 1.00 0.17 C ATOM 635 O CYS A 43 8.065 -3.550 4.247 1.00 0.22 O ATOM 636 CB CYS A 43 9.257 -0.561 3.567 1.00 0.26 C ATOM 637 SG CYS A 43 10.835 -0.656 2.665 1.00 1.25 S ATOM 0 H CYS A 43 6.859 -1.417 4.670 1.00 0.21 H new ATOM 0 HA CYS A 43 8.055 -1.340 1.957 1.00 0.21 H new ATOM 0 HB2 CYS A 43 8.896 0.467 3.534 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.437 -0.803 4.614 1.00 0.26 H new ATOM 642 N ALA A 44 9.374 -3.509 2.417 1.00 0.19 N ATOM 643 CA ALA A 44 9.797 -4.895 2.564 1.00 0.19 C ATOM 644 C ALA A 44 11.069 -5.169 1.778 1.00 0.18 C ATOM 645 O ALA A 44 11.294 -4.584 0.720 1.00 0.20 O ATOM 646 CB ALA A 44 8.683 -5.831 2.123 1.00 0.23 C ATOM 0 H ALA A 44 9.773 -3.028 1.611 1.00 0.19 H new ATOM 0 HA ALA A 44 10.013 -5.076 3.617 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.010 -6.865 2.237 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.799 -5.660 2.738 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.440 -5.640 1.078 1.00 0.23 H new ATOM 652 N ALA A 45 11.906 -6.053 2.309 1.00 0.19 N ATOM 653 CA ALA A 45 13.156 -6.406 1.654 1.00 0.21 C ATOM 654 C ALA A 45 12.890 -7.004 0.280 1.00 0.20 C ATOM 655 O ALA A 45 13.726 -6.920 -0.619 1.00 0.22 O ATOM 656 CB ALA A 45 13.941 -7.385 2.512 1.00 0.24 C ATOM 0 H ALA A 45 11.740 -6.537 3.191 1.00 0.19 H new ATOM 0 HA ALA A 45 13.747 -5.499 1.526 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.874 -7.641 2.010 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.161 -6.928 3.477 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.351 -8.289 2.665 1.00 0.24 H new ATOM 662 N THR A 46 11.713 -7.601 0.128 1.00 0.19 N ATOM 663 CA THR A 46 11.323 -8.223 -1.131 1.00 0.21 C ATOM 664 C THR A 46 9.810 -8.189 -1.321 1.00 0.20 C ATOM 665 O THR A 46 9.053 -8.331 -0.361 1.00 0.22 O ATOM 666 CB THR A 46 11.793 -9.687 -1.200 1.00 0.24 C ATOM 667 OG1 THR A 46 11.450 -10.370 0.011 1.00 0.25 O ATOM 668 CG2 THR A 46 13.295 -9.773 -1.430 1.00 0.31 C ATOM 0 H THR A 46 11.010 -7.667 0.864 1.00 0.19 H new ATOM 0 HA THR A 46 11.802 -7.649 -1.925 1.00 0.21 H new ATOM 0 HB THR A 46 11.290 -10.163 -2.042 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.751 -11.301 -0.042 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.597 -10.819 -1.474 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.548 -9.282 -2.370 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.817 -9.279 -0.611 1.00 0.31 H new ATOM 676 N CYS A 47 9.380 -7.992 -2.567 1.00 0.21 N ATOM 677 CA CYS A 47 7.959 -7.954 -2.898 1.00 0.24 C ATOM 678 C CYS A 47 7.212 -9.123 -2.250 1.00 0.25 C ATOM 679 O CYS A 47 7.569 -10.281 -2.464 1.00 0.32 O ATOM 680 CB CYS A 47 7.785 -8.013 -4.417 1.00 0.29 C ATOM 681 SG CYS A 47 6.052 -8.120 -4.962 1.00 0.32 S ATOM 0 H CYS A 47 10.000 -7.856 -3.366 1.00 0.21 H new ATOM 0 HA CYS A 47 7.541 -7.024 -2.513 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.240 -7.126 -4.859 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.330 -8.876 -4.801 1.00 0.29 H new ATOM 686 N PRO A 48 6.163 -8.843 -1.446 1.00 0.27 N ATOM 687 CA PRO A 48 5.386 -9.891 -0.780 1.00 0.33 C ATOM 688 C PRO A 48 4.397 -10.564 -1.729 1.00 0.36 C ATOM 689 O PRO A 48 4.109 -10.046 -2.808 1.00 0.36 O ATOM 690 CB PRO A 48 4.652 -9.121 0.313 1.00 0.38 C ATOM 691 CG PRO A 48 4.423 -7.784 -0.288 1.00 0.49 C ATOM 692 CD PRO A 48 5.645 -7.496 -1.118 1.00 0.35 C ATOM 0 HA PRO A 48 6.009 -10.703 -0.406 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.713 -9.605 0.581 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.247 -9.054 1.223 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.523 -7.780 -0.902 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.286 -7.026 0.483 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.396 -6.931 -2.017 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.377 -6.908 -0.565 1.00 0.35 H new ATOM 700 N THR A 49 3.882 -11.719 -1.321 1.00 0.42 N ATOM 701 CA THR A 49 2.935 -12.469 -2.142 1.00 0.49 C ATOM 702 C THR A 49 1.503 -12.315 -1.647 1.00 0.50 C ATOM 703 O THR A 49 1.260 -11.899 -0.515 1.00 0.54 O ATOM 704 CB THR A 49 3.288 -13.966 -2.181 1.00 0.63 C ATOM 705 OG1 THR A 49 3.606 -14.431 -0.864 1.00 0.69 O ATOM 706 CG2 THR A 49 4.460 -14.219 -3.114 1.00 0.68 C ATOM 0 H THR A 49 4.104 -12.157 -0.427 1.00 0.42 H new ATOM 0 HA THR A 49 3.008 -12.051 -3.146 1.00 0.49 H new ATOM 0 HB THR A 49 2.422 -14.512 -2.556 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.828 -15.385 -0.899 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.692 -15.284 -3.126 1.00 0.68 H new ATOM 0 HG22 THR A 49 4.200 -13.893 -4.121 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.330 -13.662 -2.765 1.00 0.68 H new ATOM 714 N VAL A 50 0.561 -12.661 -2.518 1.00 0.54 N ATOM 715 CA VAL A 50 -0.861 -12.578 -2.198 1.00 0.58 C ATOM 716 C VAL A 50 -1.613 -13.800 -2.710 1.00 0.75 C ATOM 717 O VAL A 50 -1.014 -14.725 -3.259 1.00 0.84 O ATOM 718 CB VAL A 50 -1.502 -11.315 -2.800 1.00 0.50 C ATOM 719 CG1 VAL A 50 -1.094 -10.084 -2.011 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.121 -11.169 -4.266 1.00 0.57 C ATOM 0 H VAL A 50 0.758 -13.004 -3.458 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.934 -12.534 -1.111 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.586 -11.415 -2.739 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.556 -9.200 -2.451 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.423 -10.189 -0.977 1.00 0.42 H new ATOM 0 HG13 VAL A 50 -0.010 -9.978 -2.038 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -1.584 -10.270 -4.674 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.037 -11.092 -4.354 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -1.469 -12.040 -4.821 1.00 0.57 H new ATOM 730 N GLU A 51 -2.931 -13.797 -2.525 1.00 0.81 N ATOM 731 CA GLU A 51 -3.765 -14.906 -2.973 1.00 0.98 C ATOM 732 C GLU A 51 -4.799 -14.442 -4.003 1.00 0.93 C ATOM 733 O GLU A 51 -4.450 -13.780 -4.980 1.00 0.92 O ATOM 734 CB GLU A 51 -4.443 -15.583 -1.779 1.00 1.09 C ATOM 735 CG GLU A 51 -5.126 -14.615 -0.830 1.00 0.99 C ATOM 736 CD GLU A 51 -5.662 -15.303 0.409 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.649 -16.060 0.289 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.097 -15.086 1.501 1.00 1.31 O ATOM 0 H GLU A 51 -3.442 -13.041 -2.069 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.122 -15.638 -3.461 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.180 -16.296 -2.148 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.697 -16.154 -1.226 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.419 -13.840 -0.535 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -5.945 -14.118 -1.350 1.00 0.99 H new ATOM 745 N SER A 52 -6.068 -14.788 -3.786 1.00 0.98 N ATOM 746 CA SER A 52 -7.126 -14.421 -4.720 1.00 0.97 C ATOM 747 C SER A 52 -7.789 -13.088 -4.375 1.00 0.78 C ATOM 748 O SER A 52 -7.536 -12.076 -5.029 1.00 0.75 O ATOM 749 CB SER A 52 -8.184 -15.524 -4.776 1.00 1.11 C ATOM 750 OG SER A 52 -9.244 -15.171 -5.648 1.00 1.15 O ATOM 0 H SER A 52 -6.385 -15.319 -2.975 1.00 0.98 H new ATOM 0 HA SER A 52 -6.655 -14.303 -5.696 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.726 -16.454 -5.113 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.577 -15.706 -3.776 1.00 1.11 H new ATOM 0 HG SER A 52 -9.906 -15.893 -5.667 1.00 1.15 H new ATOM 756 N TYR A 53 -8.639 -13.091 -3.349 1.00 0.73 N ATOM 757 CA TYR A 53 -9.364 -11.885 -2.949 1.00 0.62 C ATOM 758 C TYR A 53 -8.430 -10.705 -2.690 1.00 0.57 C ATOM 759 O TYR A 53 -8.850 -9.550 -2.772 1.00 0.72 O ATOM 760 CB TYR A 53 -10.233 -12.155 -1.714 1.00 0.64 C ATOM 761 CG TYR A 53 -9.461 -12.304 -0.420 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.139 -11.197 0.352 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.043 -13.555 0.021 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.424 -11.330 1.526 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.331 -13.697 1.196 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.062 -12.577 1.969 1.00 0.94 C ATOM 767 OH TYR A 53 -7.313 -12.718 3.114 1.00 1.10 O ATOM 0 H TYR A 53 -8.842 -13.913 -2.780 1.00 0.73 H new ATOM 0 HA TYR A 53 -10.009 -11.614 -3.785 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.948 -11.339 -1.604 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.810 -13.064 -1.884 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.453 -10.215 0.029 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.279 -14.431 -0.565 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.150 -10.454 2.095 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -7.987 -14.671 1.510 1.00 1.05 H new ATOM 0 HH TYR A 53 -6.368 -12.559 2.908 1.00 1.10 H new ATOM 777 N GLN A 54 -7.169 -10.986 -2.380 1.00 0.61 N ATOM 778 CA GLN A 54 -6.210 -9.921 -2.110 1.00 0.70 C ATOM 779 C GLN A 54 -5.176 -9.800 -3.228 1.00 0.66 C ATOM 780 O GLN A 54 -4.807 -10.789 -3.860 1.00 0.81 O ATOM 781 CB GLN A 54 -5.517 -10.163 -0.767 1.00 0.85 C ATOM 782 CG GLN A 54 -4.346 -11.128 -0.841 1.00 0.89 C ATOM 783 CD GLN A 54 -4.038 -11.767 0.496 1.00 1.62 C ATOM 784 OE1 GLN A 54 -5.083 -12.061 1.258 1.00 2.37 O flip ATOM 785 NE2 GLN A 54 -2.878 -12.011 0.831 1.00 1.90 N flip ATOM 0 H GLN A 54 -6.790 -11.930 -2.310 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.759 -8.980 -2.064 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.164 -9.209 -0.375 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -6.248 -10.549 -0.057 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -4.567 -11.907 -1.571 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -3.464 -10.597 -1.199 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -2.106 -11.766 0.211 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -2.690 -12.458 1.728 1.00 1.90 H new ATOM 794 N ASP A 55 -4.719 -8.573 -3.461 1.00 0.50 N ATOM 795 CA ASP A 55 -3.723 -8.301 -4.492 1.00 0.46 C ATOM 796 C ASP A 55 -2.630 -7.396 -3.936 1.00 0.40 C ATOM 797 O ASP A 55 -2.809 -6.772 -2.892 1.00 0.38 O ATOM 798 CB ASP A 55 -4.379 -7.645 -5.710 1.00 0.49 C ATOM 799 CG ASP A 55 -4.051 -8.369 -7.001 1.00 0.70 C ATOM 800 OD1 ASP A 55 -3.030 -8.025 -7.632 1.00 0.84 O ATOM 801 OD2 ASP A 55 -4.815 -9.282 -7.379 1.00 0.90 O ATOM 0 H ASP A 55 -5.025 -7.747 -2.946 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.278 -9.246 -4.804 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.460 -7.626 -5.571 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.049 -6.609 -5.783 1.00 0.49 H new ATOM 806 N ILE A 56 -1.494 -7.335 -4.623 1.00 0.38 N ATOM 807 CA ILE A 56 -0.386 -6.504 -4.168 1.00 0.34 C ATOM 808 C ILE A 56 0.491 -6.015 -5.316 1.00 0.33 C ATOM 809 O ILE A 56 0.594 -6.657 -6.362 1.00 0.36 O ATOM 810 CB ILE A 56 0.503 -7.263 -3.164 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.543 -6.323 -2.555 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.190 -8.438 -3.845 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.514 -6.291 -1.048 1.00 0.55 C ATOM 0 H ILE A 56 -1.317 -7.846 -5.488 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.843 -5.639 -3.686 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.131 -7.646 -2.364 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.536 -6.629 -2.885 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.377 -5.315 -2.935 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.814 -8.963 -3.122 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.437 -9.121 -4.239 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.811 -8.072 -4.662 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.278 -5.604 -0.684 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.533 -5.956 -0.710 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.710 -7.290 -0.659 1.00 0.55 H new ATOM 825 N LYS A 57 1.122 -4.866 -5.099 1.00 0.34 N ATOM 826 CA LYS A 57 2.036 -4.279 -6.063 1.00 0.36 C ATOM 827 C LYS A 57 3.350 -3.968 -5.356 1.00 0.33 C ATOM 828 O LYS A 57 3.359 -3.667 -4.162 1.00 0.53 O ATOM 829 CB LYS A 57 1.430 -3.017 -6.685 1.00 0.40 C ATOM 830 CG LYS A 57 2.331 -1.794 -6.624 1.00 1.32 C ATOM 831 CD LYS A 57 1.737 -0.615 -7.383 1.00 1.62 C ATOM 832 CE LYS A 57 0.658 0.095 -6.580 1.00 2.06 C ATOM 833 NZ LYS A 57 -0.557 -0.748 -6.402 1.00 2.48 N ATOM 0 H LYS A 57 1.011 -4.317 -4.247 1.00 0.34 H new ATOM 0 HA LYS A 57 2.219 -4.982 -6.876 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.185 -3.222 -7.727 1.00 0.40 H new ATOM 0 HB3 LYS A 57 0.493 -2.789 -6.176 1.00 0.40 H new ATOM 0 HG2 LYS A 57 2.492 -1.512 -5.583 1.00 1.32 H new ATOM 0 HG3 LYS A 57 3.307 -2.041 -7.042 1.00 1.32 H new ATOM 0 HD2 LYS A 57 2.529 0.092 -7.631 1.00 1.62 H new ATOM 0 HD3 LYS A 57 1.316 -0.966 -8.325 1.00 1.62 H new ATOM 0 HE2 LYS A 57 1.055 0.368 -5.602 1.00 2.06 H new ATOM 0 HE3 LYS A 57 0.384 1.022 -7.083 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -1.407 -0.154 -6.485 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -0.578 -1.486 -7.134 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -0.536 -1.193 -5.462 1.00 2.48 H new ATOM 847 N CYS A 58 4.454 -4.039 -6.082 1.00 0.23 N ATOM 848 CA CYS A 58 5.761 -3.791 -5.482 1.00 0.21 C ATOM 849 C CYS A 58 6.662 -2.975 -6.397 1.00 0.17 C ATOM 850 O CYS A 58 6.738 -3.218 -7.602 1.00 0.29 O ATOM 851 CB CYS A 58 6.428 -5.119 -5.120 1.00 0.31 C ATOM 852 SG CYS A 58 5.278 -6.337 -4.401 1.00 1.04 S ATOM 0 H CYS A 58 4.476 -4.263 -7.077 1.00 0.23 H new ATOM 0 HA CYS A 58 5.606 -3.205 -4.576 1.00 0.21 H new ATOM 0 HB2 CYS A 58 6.882 -5.544 -6.015 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.235 -4.930 -4.412 1.00 0.31 H new ATOM 857 N CYS A 59 7.345 -2.004 -5.800 1.00 0.20 N ATOM 858 CA CYS A 59 8.254 -1.130 -6.530 1.00 0.22 C ATOM 859 C CYS A 59 9.374 -0.667 -5.610 1.00 0.18 C ATOM 860 O CYS A 59 9.334 -0.907 -4.405 1.00 0.30 O ATOM 861 CB CYS A 59 7.512 0.092 -7.075 1.00 0.38 C ATOM 862 SG CYS A 59 5.852 -0.255 -7.739 1.00 0.68 S ATOM 0 H CYS A 59 7.284 -1.802 -4.802 1.00 0.20 H new ATOM 0 HA CYS A 59 8.670 -1.692 -7.366 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.422 0.830 -6.278 1.00 0.38 H new ATOM 0 HB3 CYS A 59 8.115 0.545 -7.862 1.00 0.38 H new ATOM 867 N SER A 60 10.365 0.005 -6.175 1.00 0.20 N ATOM 868 CA SER A 60 11.490 0.498 -5.390 1.00 0.21 C ATOM 869 C SER A 60 11.482 2.026 -5.321 1.00 0.16 C ATOM 870 O SER A 60 12.530 2.669 -5.380 1.00 0.22 O ATOM 871 CB SER A 60 12.804 -0.014 -5.984 1.00 0.31 C ATOM 872 OG SER A 60 13.924 0.561 -5.334 1.00 1.22 O ATOM 0 H SER A 60 10.415 0.222 -7.170 1.00 0.20 H new ATOM 0 HA SER A 60 11.396 0.121 -4.372 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.847 -1.099 -5.894 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.839 0.220 -7.048 1.00 0.31 H new ATOM 0 HG SER A 60 13.916 1.532 -5.466 1.00 1.22 H new ATOM 878 N THR A 61 10.286 2.598 -5.182 1.00 0.17 N ATOM 879 CA THR A 61 10.132 4.047 -5.097 1.00 0.18 C ATOM 880 C THR A 61 8.700 4.431 -4.726 1.00 0.15 C ATOM 881 O THR A 61 7.744 3.808 -5.190 1.00 0.15 O ATOM 882 CB THR A 61 10.507 4.732 -6.426 1.00 0.24 C ATOM 883 OG1 THR A 61 10.239 6.136 -6.349 1.00 1.25 O ATOM 884 CG2 THR A 61 9.730 4.125 -7.586 1.00 1.07 C ATOM 0 H THR A 61 9.410 2.078 -5.126 1.00 0.17 H new ATOM 0 HA THR A 61 10.810 4.390 -4.316 1.00 0.18 H new ATOM 0 HB THR A 61 11.572 4.576 -6.600 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.482 6.562 -7.197 1.00 1.25 H new ATOM 0 HG21 THR A 61 10.011 4.624 -8.513 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.960 3.062 -7.662 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.661 4.253 -7.415 1.00 1.07 H new ATOM 892 N ASP A 62 8.556 5.452 -3.881 1.00 0.17 N ATOM 893 CA ASP A 62 7.240 5.918 -3.457 1.00 0.18 C ATOM 894 C ASP A 62 6.397 6.339 -4.654 1.00 0.17 C ATOM 895 O ASP A 62 5.172 6.213 -4.637 1.00 0.18 O ATOM 896 CB ASP A 62 7.368 7.089 -2.479 1.00 0.23 C ATOM 897 CG ASP A 62 8.079 8.281 -3.090 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.398 9.123 -3.713 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.317 8.372 -2.948 1.00 0.29 O ATOM 0 H ASP A 62 9.336 5.971 -3.478 1.00 0.17 H new ATOM 0 HA ASP A 62 6.743 5.088 -2.954 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.375 7.393 -2.149 1.00 0.23 H new ATOM 0 HB3 ASP A 62 7.912 6.761 -1.593 1.00 0.23 H new ATOM 904 N ASP A 63 7.057 6.846 -5.690 1.00 0.22 N ATOM 905 CA ASP A 63 6.364 7.278 -6.898 1.00 0.27 C ATOM 906 C ASP A 63 5.556 6.128 -7.484 1.00 0.25 C ATOM 907 O ASP A 63 4.619 6.338 -8.254 1.00 0.32 O ATOM 908 CB ASP A 63 7.365 7.796 -7.932 1.00 0.36 C ATOM 909 CG ASP A 63 6.688 8.294 -9.194 1.00 1.08 C ATOM 910 OD1 ASP A 63 6.463 7.474 -10.109 1.00 1.76 O ATOM 911 OD2 ASP A 63 6.382 9.502 -9.266 1.00 1.39 O ATOM 0 H ASP A 63 8.069 6.968 -5.717 1.00 0.22 H new ATOM 0 HA ASP A 63 5.684 8.088 -6.634 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.950 8.605 -7.494 1.00 0.36 H new ATOM 0 HB3 ASP A 63 8.064 6.999 -8.188 1.00 0.36 H new ATOM 916 N CYS A 64 5.929 4.911 -7.106 1.00 0.25 N ATOM 917 CA CYS A 64 5.248 3.715 -7.580 1.00 0.28 C ATOM 918 C CYS A 64 4.479 3.047 -6.442 1.00 0.25 C ATOM 919 O CYS A 64 3.728 2.096 -6.663 1.00 0.31 O ATOM 920 CB CYS A 64 6.254 2.737 -8.185 1.00 0.32 C ATOM 921 SG CYS A 64 5.500 1.295 -9.009 1.00 0.41 S ATOM 0 H CYS A 64 6.704 4.727 -6.469 1.00 0.25 H new ATOM 0 HA CYS A 64 4.536 4.008 -8.352 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.872 3.271 -8.907 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.918 2.383 -7.396 1.00 0.32 H new ATOM 926 N ASN A 65 4.669 3.552 -5.221 1.00 0.24 N ATOM 927 CA ASN A 65 3.979 3.010 -4.055 1.00 0.24 C ATOM 928 C ASN A 65 3.143 4.097 -3.349 1.00 0.25 C ATOM 929 O ASN A 65 3.518 4.623 -2.293 1.00 0.35 O ATOM 930 CB ASN A 65 4.980 2.336 -3.091 1.00 0.25 C ATOM 931 CG ASN A 65 4.733 2.678 -1.641 1.00 0.67 C ATOM 932 OD1 ASN A 65 5.345 3.591 -1.116 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.829 1.972 -0.988 1.00 0.46 N ATOM 0 H ASN A 65 5.293 4.333 -5.017 1.00 0.24 H new ATOM 0 HA ASN A 65 3.284 2.242 -4.395 1.00 0.24 H new ATOM 0 HB2 ASN A 65 4.924 1.255 -3.217 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.992 2.636 -3.361 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.624 2.184 -0.012 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.336 1.214 -1.460 1.00 0.46 H new ATOM 940 N PRO A 66 2.032 4.516 -3.989 1.00 0.25 N ATOM 941 CA PRO A 66 1.106 5.493 -3.443 1.00 0.29 C ATOM 942 C PRO A 66 -0.187 4.842 -2.965 1.00 0.31 C ATOM 943 O PRO A 66 -0.270 3.618 -2.854 1.00 0.64 O ATOM 944 CB PRO A 66 0.844 6.331 -4.679 1.00 0.34 C ATOM 945 CG PRO A 66 0.712 5.306 -5.759 1.00 0.46 C ATOM 946 CD PRO A 66 1.627 4.162 -5.362 1.00 0.30 C ATOM 0 HA PRO A 66 1.485 6.033 -2.576 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.062 6.928 -4.577 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.662 7.024 -4.878 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.320 4.967 -5.851 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.000 5.718 -6.726 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.110 3.203 -5.395 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.486 4.084 -6.028 1.00 0.30 H new ATOM 954 N HIS A 67 -1.191 5.662 -2.683 1.00 0.26 N ATOM 955 CA HIS A 67 -2.483 5.158 -2.246 1.00 0.30 C ATOM 956 C HIS A 67 -3.513 5.300 -3.369 1.00 0.39 C ATOM 957 O HIS A 67 -3.856 6.416 -3.756 1.00 0.56 O ATOM 958 CB HIS A 67 -2.962 5.909 -1.007 1.00 0.39 C ATOM 959 CG HIS A 67 -3.834 5.079 -0.124 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.185 5.299 0.034 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.535 4.010 0.644 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.681 4.398 0.865 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.699 3.603 1.249 1.00 0.56 N ATOM 0 H HIS A 67 -1.134 6.678 -2.750 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.372 4.103 -1.994 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.097 6.250 -0.438 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.510 6.799 -1.317 1.00 0.39 H new ATOM 0 HD1 HIS A 67 -5.719 6.041 -0.419 1.00 0.59 H new ATOM 0 HD2 HIS A 67 -2.561 3.558 0.761 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -6.713 4.325 1.176 1.00 0.64 H new ATOM 972 N PRO A 68 -4.015 4.173 -3.914 1.00 0.43 N ATOM 973 CA PRO A 68 -5.004 4.194 -5.000 1.00 0.57 C ATOM 974 C PRO A 68 -6.201 5.083 -4.682 1.00 0.75 C ATOM 975 O PRO A 68 -6.577 5.941 -5.481 1.00 0.94 O ATOM 976 CB PRO A 68 -5.429 2.728 -5.101 1.00 0.71 C ATOM 977 CG PRO A 68 -4.228 1.980 -4.656 1.00 0.86 C ATOM 978 CD PRO A 68 -3.674 2.790 -3.523 1.00 0.53 C ATOM 0 HA PRO A 68 -4.595 4.602 -5.924 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -6.290 2.516 -4.467 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.711 2.462 -6.120 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.487 0.972 -4.333 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.502 1.880 -5.463 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.127 2.516 -2.570 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.598 2.653 -3.416 1.00 0.53 H new ATOM 986 N LYS A 69 -6.794 4.876 -3.511 1.00 0.84 N ATOM 987 CA LYS A 69 -7.945 5.663 -3.089 1.00 1.10 C ATOM 988 C LYS A 69 -7.523 6.752 -2.104 1.00 1.38 C ATOM 989 O LYS A 69 -7.767 6.646 -0.902 1.00 2.19 O ATOM 990 CB LYS A 69 -9.002 4.757 -2.456 1.00 1.36 C ATOM 991 CG LYS A 69 -10.304 5.471 -2.134 1.00 1.66 C ATOM 992 CD LYS A 69 -11.304 4.532 -1.482 1.00 2.44 C ATOM 993 CE LYS A 69 -12.598 5.250 -1.140 1.00 2.83 C ATOM 994 NZ LYS A 69 -12.373 6.385 -0.202 1.00 3.36 N ATOM 0 H LYS A 69 -6.496 4.170 -2.838 1.00 0.84 H new ATOM 0 HA LYS A 69 -8.374 6.143 -3.968 1.00 1.10 H new ATOM 0 HB2 LYS A 69 -9.210 3.928 -3.133 1.00 1.36 H new ATOM 0 HB3 LYS A 69 -8.598 4.327 -1.540 1.00 1.36 H new ATOM 0 HG2 LYS A 69 -10.105 6.312 -1.469 1.00 1.66 H new ATOM 0 HG3 LYS A 69 -10.731 5.882 -3.049 1.00 1.66 H new ATOM 0 HD2 LYS A 69 -11.515 3.700 -2.153 1.00 2.44 H new ATOM 0 HD3 LYS A 69 -10.871 4.109 -0.576 1.00 2.44 H new ATOM 0 HE2 LYS A 69 -13.060 5.621 -2.055 1.00 2.83 H new ATOM 0 HE3 LYS A 69 -13.298 4.544 -0.694 1.00 2.83 H new ATOM 0 HZ1 LYS A 69 -13.286 6.708 0.178 1.00 3.36 H new ATOM 0 HZ2 LYS A 69 -11.763 6.073 0.581 1.00 3.36 H new ATOM 0 HZ3 LYS A 69 -11.913 7.168 -0.709 1.00 3.36 H new ATOM 1008 N GLN A 70 -6.877 7.792 -2.623 1.00 1.57 N ATOM 1009 CA GLN A 70 -6.417 8.900 -1.799 1.00 2.17 C ATOM 1010 C GLN A 70 -7.220 10.166 -2.086 1.00 2.55 C ATOM 1011 O GLN A 70 -6.871 11.252 -1.622 1.00 3.19 O ATOM 1012 CB GLN A 70 -4.933 9.157 -2.054 1.00 2.94 C ATOM 1013 CG GLN A 70 -4.607 9.463 -3.508 1.00 3.68 C ATOM 1014 CD GLN A 70 -3.124 9.679 -3.744 1.00 4.63 C ATOM 1015 OE1 GLN A 70 -2.290 8.997 -2.964 1.00 5.09 O flip ATOM 1016 NE2 GLN A 70 -2.729 10.446 -4.621 1.00 5.32 N flip ATOM 0 H GLN A 70 -6.661 7.889 -3.615 1.00 1.57 H new ATOM 0 HA GLN A 70 -6.564 8.632 -0.753 1.00 2.17 H new ATOM 0 HB2 GLN A 70 -4.606 9.992 -1.434 1.00 2.94 H new ATOM 0 HB3 GLN A 70 -4.363 8.283 -1.739 1.00 2.94 H new ATOM 0 HG2 GLN A 70 -4.954 8.641 -4.134 1.00 3.68 H new ATOM 0 HG3 GLN A 70 -5.153 10.354 -3.819 1.00 3.68 H new ATOM 0 HE21 GLN A 70 -3.402 10.951 -5.198 1.00 5.32 H new ATOM 0 HE22 GLN A 70 -1.729 10.577 -4.771 1.00 5.32 H new ATOM 1025 N LYS A 71 -8.296 10.017 -2.851 1.00 2.93 N ATOM 1026 CA LYS A 71 -9.147 11.148 -3.202 1.00 3.85 C ATOM 1027 C LYS A 71 -10.413 11.162 -2.352 1.00 4.58 C ATOM 1028 O LYS A 71 -10.786 10.149 -1.761 1.00 4.73 O ATOM 1029 CB LYS A 71 -9.515 11.095 -4.687 1.00 4.52 C ATOM 1030 CG LYS A 71 -10.343 9.876 -5.066 1.00 4.94 C ATOM 1031 CD LYS A 71 -10.550 9.775 -6.572 1.00 5.74 C ATOM 1032 CE LYS A 71 -11.469 10.869 -7.096 1.00 6.70 C ATOM 1033 NZ LYS A 71 -10.764 12.173 -7.247 1.00 7.04 N ATOM 0 H LYS A 71 -8.600 9.124 -3.240 1.00 2.93 H new ATOM 0 HA LYS A 71 -8.590 12.064 -3.005 1.00 3.85 H new ATOM 0 HB2 LYS A 71 -10.070 11.996 -4.948 1.00 4.52 H new ATOM 0 HB3 LYS A 71 -8.600 11.101 -5.280 1.00 4.52 H new ATOM 0 HG2 LYS A 71 -9.847 8.974 -4.707 1.00 4.94 H new ATOM 0 HG3 LYS A 71 -11.312 9.927 -4.569 1.00 4.94 H new ATOM 0 HD2 LYS A 71 -9.585 9.840 -7.076 1.00 5.74 H new ATOM 0 HD3 LYS A 71 -10.972 8.800 -6.815 1.00 5.74 H new ATOM 0 HE2 LYS A 71 -11.879 10.566 -8.059 1.00 6.70 H new ATOM 0 HE3 LYS A 71 -12.311 10.990 -6.415 1.00 6.70 H new ATOM 0 HZ1 LYS A 71 -11.073 12.824 -6.497 1.00 7.04 H new ATOM 0 HZ2 LYS A 71 -9.737 12.023 -7.174 1.00 7.04 H new ATOM 0 HZ3 LYS A 71 -10.988 12.583 -8.176 1.00 7.04 H new ATOM 1047 N ARG A 72 -11.069 12.317 -2.294 1.00 5.45 N ATOM 1048 CA ARG A 72 -12.292 12.464 -1.512 1.00 6.44 C ATOM 1049 C ARG A 72 -13.527 12.197 -2.372 1.00 7.13 C ATOM 1050 O ARG A 72 -13.537 12.506 -3.564 1.00 7.26 O ATOM 1051 CB ARG A 72 -12.369 13.867 -0.910 1.00 7.19 C ATOM 1052 CG ARG A 72 -11.218 14.189 0.029 1.00 7.48 C ATOM 1053 CD ARG A 72 -11.310 15.610 0.559 1.00 8.35 C ATOM 1054 NE ARG A 72 -12.554 15.844 1.286 1.00 8.63 N ATOM 1055 CZ ARG A 72 -12.667 16.691 2.305 1.00 9.54 C ATOM 1056 NH1 ARG A 72 -11.609 17.377 2.720 1.00 10.19 N ATOM 1057 NH2 ARG A 72 -13.836 16.852 2.910 1.00 9.98 N ATOM 0 H ARG A 72 -10.774 13.165 -2.779 1.00 5.45 H new ATOM 0 HA ARG A 72 -12.269 11.730 -0.707 1.00 6.44 H new ATOM 0 HB2 ARG A 72 -12.385 14.599 -1.717 1.00 7.19 H new ATOM 0 HB3 ARG A 72 -13.309 13.970 -0.368 1.00 7.19 H new ATOM 0 HG2 ARG A 72 -11.221 13.488 0.864 1.00 7.48 H new ATOM 0 HG3 ARG A 72 -10.272 14.056 -0.495 1.00 7.48 H new ATOM 0 HD2 ARG A 72 -10.463 15.807 1.217 1.00 8.35 H new ATOM 0 HD3 ARG A 72 -11.238 16.312 -0.272 1.00 8.35 H new ATOM 0 HE ARG A 72 -13.385 15.328 0.996 1.00 8.63 H new ATOM 0 HH11 ARG A 72 -10.708 17.255 2.257 1.00 10.19 H new ATOM 0 HH12 ARG A 72 -11.697 18.026 3.502 1.00 10.19 H new ATOM 0 HH21 ARG A 72 -14.651 16.326 2.594 1.00 9.98 H new ATOM 0 HH22 ARG A 72 -13.921 17.502 3.691 1.00 9.98 H new ATOM 1071 N PRO A 73 -14.589 11.617 -1.778 1.00 7.88 N ATOM 1072 CA PRO A 73 -15.830 11.314 -2.500 1.00 8.80 C ATOM 1073 C PRO A 73 -16.489 12.570 -3.061 1.00 9.54 C ATOM 1074 O PRO A 73 -17.246 13.226 -2.315 1.00 9.91 O ATOM 1075 CB PRO A 73 -16.727 10.666 -1.436 1.00 9.55 C ATOM 1076 CG PRO A 73 -15.796 10.221 -0.361 1.00 9.27 C ATOM 1077 CD PRO A 73 -14.664 11.206 -0.365 1.00 8.18 C ATOM 1078 OXT PRO A 73 -16.241 12.889 -4.243 1.00 9.93 O ATOM 0 HA PRO A 73 -15.650 10.672 -3.363 1.00 8.80 H new ATOM 0 HB2 PRO A 73 -17.460 11.376 -1.053 1.00 9.55 H new ATOM 0 HB3 PRO A 73 -17.283 9.824 -1.849 1.00 9.55 H new ATOM 0 HG2 PRO A 73 -16.296 10.205 0.607 1.00 9.27 H new ATOM 0 HG3 PRO A 73 -15.435 9.210 -0.550 1.00 9.27 H new ATOM 0 HD2 PRO A 73 -14.863 12.053 0.292 1.00 8.18 H new ATOM 0 HD3 PRO A 73 -13.733 10.752 -0.026 1.00 8.18 H new TER 1086 PRO A 73