USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 545 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 58 SER OG : rot 150:sc= 1.14 USER MOD Set 1.2: A 62 LYS NZ :NH3+ 176:sc= 1.23 (180deg=0) USER MOD Set 2.1: A 36 GLN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD Set 2.2: A 43 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.149) USER MOD Set 3.1: A 24 ASN : amide:sc= 0 X(o=0.45,f=0.33) USER MOD Set 3.2: A 28 GLN : amide:sc= 0.448 X(o=0.45,f=0) USER MOD Single : A 2 SER OG : rot 34:sc= 0.518 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0108 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -87:sc= 1.31 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 152:sc= -0.0379 (180deg=-0.874) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0391 K(o=-0.039,f=-0.58) USER MOD Single : A 34 GLN : amide:sc= -0.0159 X(o=-0.016,f=-0.016) USER MOD Single : A 41 THR OG1 : rot -28:sc= 0.81 USER MOD Single : A 50 ASN : amide:sc= 0.709 K(o=0.71,f=-0.035) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.0514 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN :FLIP amide:sc= -0.88 F(o=-1.6,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 2 3.187 0.530 18.540 1.00 3.77 N ATOM 2 CA SER A 2 2.247 0.891 17.488 1.00 3.29 C ATOM 3 C SER A 2 1.170 -0.193 17.328 1.00 1.87 C ATOM 4 O SER A 2 1.209 -1.208 18.022 1.00 2.50 O ATOM 5 CB SER A 2 3.057 1.072 16.198 1.00 5.14 C ATOM 6 OG SER A 2 4.229 1.810 16.500 1.00 6.42 O ATOM 0 HA SER A 2 1.724 1.815 17.734 1.00 3.29 H new ATOM 0 HB2 SER A 2 3.319 0.102 15.777 1.00 5.14 H new ATOM 0 HB3 SER A 2 2.463 1.595 15.449 1.00 5.14 H new ATOM 0 HG SER A 2 4.536 1.582 17.402 1.00 6.42 H new ATOM 12 N GLY A 3 0.221 0.022 16.414 1.00 1.38 N ATOM 13 CA GLY A 3 -0.857 -0.920 16.147 1.00 0.97 C ATOM 14 C GLY A 3 -0.327 -2.177 15.467 1.00 0.92 C ATOM 15 O GLY A 3 0.138 -3.108 16.122 1.00 1.29 O ATOM 0 H GLY A 3 0.183 0.862 15.837 1.00 1.38 H new ATOM 0 HA2 GLY A 3 -1.350 -1.188 17.081 1.00 0.97 H new ATOM 0 HA3 GLY A 3 -1.608 -0.449 15.513 1.00 0.97 H new ATOM 19 N THR A 4 -0.394 -2.235 14.138 1.00 0.64 N ATOM 20 CA THR A 4 0.347 -3.229 13.381 1.00 0.51 C ATOM 21 C THR A 4 0.822 -2.626 12.080 1.00 0.53 C ATOM 22 O THR A 4 -0.014 -2.176 11.297 1.00 0.84 O ATOM 23 CB THR A 4 -0.518 -4.462 13.104 1.00 0.60 C ATOM 24 OG1 THR A 4 -0.990 -4.947 14.331 1.00 1.07 O ATOM 25 CG2 THR A 4 0.333 -5.558 12.460 1.00 0.90 C ATOM 0 H THR A 4 -0.956 -1.603 13.568 1.00 0.64 H new ATOM 0 HA THR A 4 1.208 -3.544 13.971 1.00 0.51 H new ATOM 0 HB THR A 4 -1.339 -4.193 12.439 1.00 0.60 H new ATOM 0 HG1 THR A 4 -1.549 -5.737 14.177 1.00 1.07 H new ATOM 0 HG21 THR A 4 -0.287 -6.433 12.265 1.00 0.90 H new ATOM 0 HG22 THR A 4 0.749 -5.192 11.521 1.00 0.90 H new ATOM 0 HG23 THR A 4 1.145 -5.832 13.134 1.00 0.90 H new ATOM 33 N ARG A 5 2.127 -2.719 11.808 1.00 0.47 N ATOM 34 CA ARG A 5 2.647 -2.389 10.510 1.00 0.45 C ATOM 35 C ARG A 5 2.745 -3.667 9.686 1.00 0.29 C ATOM 36 O ARG A 5 3.339 -4.677 10.079 1.00 0.43 O ATOM 37 CB ARG A 5 3.942 -1.581 10.597 1.00 0.83 C ATOM 38 CG ARG A 5 5.244 -2.374 10.509 1.00 0.98 C ATOM 39 CD ARG A 5 5.631 -2.841 9.084 1.00 0.51 C ATOM 40 NE ARG A 5 7.083 -3.077 8.983 1.00 0.75 N ATOM 41 CZ ARG A 5 7.711 -4.048 8.293 1.00 1.53 C ATOM 42 NH1 ARG A 5 7.027 -5.012 7.662 1.00 3.13 N ATOM 43 NH2 ARG A 5 9.048 -4.052 8.247 1.00 1.66 N ATOM 0 H ARG A 5 2.831 -3.022 12.481 1.00 0.47 H new ATOM 0 HA ARG A 5 1.964 -1.718 9.989 1.00 0.45 H new ATOM 0 HB2 ARG A 5 3.938 -0.841 9.796 1.00 0.83 H new ATOM 0 HB3 ARG A 5 3.939 -1.032 11.538 1.00 0.83 H new ATOM 0 HG2 ARG A 5 6.053 -1.761 10.906 1.00 0.98 H new ATOM 0 HG3 ARG A 5 5.163 -3.250 11.153 1.00 0.98 H new ATOM 0 HD2 ARG A 5 5.092 -3.756 8.838 1.00 0.51 H new ATOM 0 HD3 ARG A 5 5.330 -2.088 8.356 1.00 0.51 H new ATOM 0 HE ARG A 5 7.681 -2.429 9.496 1.00 0.75 H new ATOM 0 HH11 ARG A 5 6.008 -5.021 7.698 1.00 3.13 H new ATOM 0 HH12 ARG A 5 7.526 -5.737 7.146 1.00 3.13 H new ATOM 0 HH21 ARG A 5 9.577 -3.326 8.730 1.00 1.66 H new ATOM 0 HH22 ARG A 5 9.538 -4.781 7.729 1.00 1.66 H new ATOM 57 N TYR A 6 2.141 -3.577 8.515 1.00 0.31 N ATOM 58 CA TYR A 6 2.210 -4.508 7.407 1.00 0.22 C ATOM 59 C TYR A 6 3.088 -3.924 6.295 1.00 0.27 C ATOM 60 O TYR A 6 3.372 -2.727 6.332 1.00 0.59 O ATOM 61 CB TYR A 6 0.780 -4.653 6.919 1.00 0.28 C ATOM 62 CG TYR A 6 -0.233 -4.978 7.989 1.00 0.39 C ATOM 63 CD1 TYR A 6 -0.039 -6.084 8.830 1.00 1.80 C ATOM 64 CD2 TYR A 6 -1.423 -4.237 8.063 1.00 1.78 C ATOM 65 CE1 TYR A 6 -1.059 -6.481 9.712 1.00 1.87 C ATOM 66 CE2 TYR A 6 -2.470 -4.681 8.882 1.00 1.77 C ATOM 67 CZ TYR A 6 -2.268 -5.764 9.754 1.00 0.63 C ATOM 68 OH TYR A 6 -3.281 -6.187 10.559 1.00 0.84 O ATOM 0 H TYR A 6 1.539 -2.783 8.298 1.00 0.31 H new ATOM 0 HA TYR A 6 2.640 -5.466 7.699 1.00 0.22 H new ATOM 0 HB2 TYR A 6 0.484 -3.725 6.430 1.00 0.28 H new ATOM 0 HB3 TYR A 6 0.749 -5.436 6.162 1.00 0.28 H new ATOM 0 HD1 TYR A 6 0.893 -6.630 8.800 1.00 1.80 H new ATOM 0 HD2 TYR A 6 -1.531 -3.328 7.491 1.00 1.78 H new ATOM 0 HE1 TYR A 6 -0.914 -7.335 10.356 1.00 1.87 H new ATOM 0 HE2 TYR A 6 -3.432 -4.191 8.843 1.00 1.77 H new ATOM 0 HH TYR A 6 -4.045 -5.579 10.470 1.00 0.84 H new ATOM 78 N SER A 7 3.516 -4.735 5.313 1.00 0.19 N ATOM 79 CA SER A 7 4.321 -4.285 4.170 1.00 0.14 C ATOM 80 C SER A 7 3.976 -5.068 2.910 1.00 0.13 C ATOM 81 O SER A 7 3.537 -6.214 3.004 1.00 0.16 O ATOM 82 CB SER A 7 5.814 -4.420 4.523 1.00 0.24 C ATOM 83 OG SER A 7 6.684 -3.762 3.616 1.00 1.53 O ATOM 0 H SER A 7 3.309 -5.734 5.292 1.00 0.19 H new ATOM 0 HA SER A 7 4.097 -3.239 3.962 1.00 0.14 H new ATOM 0 HB2 SER A 7 5.978 -4.019 5.523 1.00 0.24 H new ATOM 0 HB3 SER A 7 6.074 -5.478 4.557 1.00 0.24 H new ATOM 0 HG SER A 7 6.892 -4.361 2.869 1.00 1.53 H new ATOM 89 N TRP A 8 4.171 -4.433 1.749 1.00 0.13 N ATOM 90 CA TRP A 8 3.993 -5.017 0.430 1.00 0.16 C ATOM 91 C TRP A 8 5.097 -4.523 -0.508 1.00 0.21 C ATOM 92 O TRP A 8 5.401 -3.332 -0.501 1.00 0.29 O ATOM 93 CB TRP A 8 2.603 -4.654 -0.110 1.00 0.21 C ATOM 94 CG TRP A 8 1.482 -5.159 0.742 1.00 0.20 C ATOM 95 CD1 TRP A 8 0.899 -6.376 0.731 1.00 0.25 C ATOM 96 CD2 TRP A 8 0.780 -4.486 1.805 1.00 0.23 C ATOM 97 NE1 TRP A 8 0.110 -6.500 1.868 1.00 0.32 N ATOM 98 CE2 TRP A 8 0.349 -5.442 2.741 1.00 0.29 C ATOM 99 CE3 TRP A 8 0.303 -3.200 2.079 1.00 0.27 C ATOM 100 CZ2 TRP A 8 -0.054 -4.943 4.007 1.00 0.40 C ATOM 101 CZ3 TRP A 8 -0.888 -3.124 2.847 1.00 0.27 C ATOM 102 CH2 TRP A 8 -0.886 -3.826 4.027 1.00 0.31 C ATOM 0 H TRP A 8 4.469 -3.458 1.709 1.00 0.13 H new ATOM 0 HA TRP A 8 4.063 -6.103 0.495 1.00 0.16 H new ATOM 0 HB2 TRP A 8 2.526 -3.570 -0.193 1.00 0.21 H new ATOM 0 HB3 TRP A 8 2.495 -5.059 -1.116 1.00 0.21 H new ATOM 0 HD1 TRP A 8 1.025 -7.128 -0.034 1.00 0.25 H new ATOM 0 HE1 TRP A 8 -0.550 -7.258 2.039 1.00 0.32 H new ATOM 0 HE3 TRP A 8 0.812 -2.315 1.726 1.00 0.27 H new ATOM 0 HZ2 TRP A 8 0.273 -5.413 4.923 1.00 0.40 H new ATOM 0 HZ3 TRP A 8 -1.743 -2.549 2.523 1.00 0.27 H new ATOM 0 HH2 TRP A 8 -1.473 -3.540 4.887 1.00 0.31 H new ATOM 113 N LYS A 9 5.636 -5.424 -1.337 1.00 0.28 N ATOM 114 CA LYS A 9 6.626 -5.178 -2.392 1.00 0.32 C ATOM 115 C LYS A 9 5.873 -5.158 -3.704 1.00 0.30 C ATOM 116 O LYS A 9 5.002 -6.001 -3.899 1.00 0.39 O ATOM 117 CB LYS A 9 7.709 -6.273 -2.403 1.00 0.44 C ATOM 118 CG LYS A 9 7.152 -7.710 -2.456 1.00 0.69 C ATOM 119 CD LYS A 9 8.167 -8.767 -2.008 1.00 0.73 C ATOM 120 CE LYS A 9 9.164 -9.132 -3.111 1.00 1.12 C ATOM 121 NZ LYS A 9 10.119 -10.155 -2.639 1.00 1.65 N ATOM 0 H LYS A 9 5.375 -6.409 -1.286 1.00 0.28 H new ATOM 0 HA LYS A 9 7.139 -4.231 -2.222 1.00 0.32 H new ATOM 0 HB2 LYS A 9 8.361 -6.116 -3.262 1.00 0.44 H new ATOM 0 HB3 LYS A 9 8.327 -6.167 -1.511 1.00 0.44 H new ATOM 0 HG2 LYS A 9 6.267 -7.774 -1.823 1.00 0.69 H new ATOM 0 HG3 LYS A 9 6.832 -7.931 -3.474 1.00 0.69 H new ATOM 0 HD2 LYS A 9 8.712 -8.397 -1.139 1.00 0.73 H new ATOM 0 HD3 LYS A 9 7.635 -9.665 -1.692 1.00 0.73 H new ATOM 0 HE2 LYS A 9 8.627 -9.504 -3.984 1.00 1.12 H new ATOM 0 HE3 LYS A 9 9.706 -8.241 -3.427 1.00 1.12 H new ATOM 0 HZ1 LYS A 9 10.785 -10.387 -3.403 1.00 1.65 H new ATOM 0 HZ2 LYS A 9 10.645 -9.787 -1.821 1.00 1.65 H new ATOM 0 HZ3 LYS A 9 9.600 -11.012 -2.360 1.00 1.65 H new ATOM 135 N VAL A 10 6.166 -4.177 -4.559 1.00 0.47 N ATOM 136 CA VAL A 10 5.293 -3.782 -5.651 1.00 0.57 C ATOM 137 C VAL A 10 6.075 -3.440 -6.912 1.00 0.83 C ATOM 138 O VAL A 10 6.607 -2.341 -7.040 1.00 1.94 O ATOM 139 CB VAL A 10 4.365 -2.658 -5.162 1.00 0.68 C ATOM 140 CG1 VAL A 10 5.105 -1.415 -4.649 1.00 1.22 C ATOM 141 CG2 VAL A 10 3.345 -2.280 -6.242 1.00 1.64 C ATOM 0 H VAL A 10 7.027 -3.632 -4.507 1.00 0.47 H new ATOM 0 HA VAL A 10 4.665 -4.622 -5.948 1.00 0.57 H new ATOM 0 HB VAL A 10 3.838 -3.066 -4.299 1.00 0.68 H new ATOM 0 HG11 VAL A 10 4.380 -0.669 -4.323 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.743 -1.692 -3.810 1.00 1.22 H new ATOM 0 HG13 VAL A 10 5.718 -1.000 -5.449 1.00 1.22 H new ATOM 0 HG21 VAL A 10 2.701 -1.483 -5.871 1.00 1.64 H new ATOM 0 HG22 VAL A 10 3.870 -1.937 -7.134 1.00 1.64 H new ATOM 0 HG23 VAL A 10 2.738 -3.151 -6.490 1.00 1.64 H new ATOM 151 N SER A 11 6.108 -4.366 -7.873 1.00 0.58 N ATOM 152 CA SER A 11 6.806 -4.144 -9.131 1.00 0.57 C ATOM 153 C SER A 11 6.016 -3.122 -9.957 1.00 0.55 C ATOM 154 O SER A 11 5.200 -3.501 -10.796 1.00 1.08 O ATOM 155 CB SER A 11 7.002 -5.482 -9.859 1.00 0.77 C ATOM 156 OG SER A 11 7.941 -5.335 -10.907 1.00 1.87 O ATOM 0 H SER A 11 5.657 -5.278 -7.799 1.00 0.58 H new ATOM 0 HA SER A 11 7.801 -3.734 -8.960 1.00 0.57 H new ATOM 0 HB2 SER A 11 7.347 -6.240 -9.156 1.00 0.77 H new ATOM 0 HB3 SER A 11 6.050 -5.829 -10.260 1.00 0.77 H new ATOM 0 HG SER A 11 8.059 -6.194 -11.363 1.00 1.87 H new ATOM 162 N GLY A 12 6.212 -1.829 -9.682 1.00 0.51 N ATOM 163 CA GLY A 12 5.512 -0.773 -10.397 1.00 0.49 C ATOM 164 C GLY A 12 5.793 0.639 -9.878 1.00 0.62 C ATOM 165 O GLY A 12 5.947 1.556 -10.676 1.00 1.31 O ATOM 0 H GLY A 12 6.854 -1.494 -8.964 1.00 0.51 H new ATOM 0 HA2 GLY A 12 5.787 -0.821 -11.451 1.00 0.49 H new ATOM 0 HA3 GLY A 12 4.440 -0.961 -10.339 1.00 0.49 H new ATOM 169 N MET A 13 5.794 0.845 -8.555 1.00 0.52 N ATOM 170 CA MET A 13 5.773 2.194 -7.989 1.00 0.46 C ATOM 171 C MET A 13 7.067 2.968 -8.261 1.00 0.45 C ATOM 172 O MET A 13 8.127 2.647 -7.727 1.00 0.59 O ATOM 173 CB MET A 13 5.438 2.140 -6.497 1.00 0.48 C ATOM 174 CG MET A 13 3.951 1.824 -6.336 1.00 1.14 C ATOM 175 SD MET A 13 3.349 1.633 -4.646 1.00 1.80 S ATOM 176 CE MET A 13 3.765 3.255 -3.993 1.00 2.47 C ATOM 0 H MET A 13 5.809 0.097 -7.862 1.00 0.52 H new ATOM 0 HA MET A 13 4.985 2.751 -8.495 1.00 0.46 H new ATOM 0 HB2 MET A 13 6.041 1.379 -6.002 1.00 0.48 H new ATOM 0 HB3 MET A 13 5.675 3.092 -6.023 1.00 0.48 H new ATOM 0 HG2 MET A 13 3.379 2.619 -6.814 1.00 1.14 H new ATOM 0 HG3 MET A 13 3.736 0.905 -6.881 1.00 1.14 H new ATOM 0 HE1 MET A 13 3.074 3.512 -3.190 1.00 2.47 H new ATOM 0 HE2 MET A 13 4.783 3.241 -3.605 1.00 2.47 H new ATOM 0 HE3 MET A 13 3.690 3.997 -4.788 1.00 2.47 H new ATOM 186 N ASP A 14 6.936 4.026 -9.064 1.00 0.44 N ATOM 187 CA ASP A 14 7.981 4.676 -9.837 1.00 0.44 C ATOM 188 C ASP A 14 8.082 6.187 -9.571 1.00 0.46 C ATOM 189 O ASP A 14 9.187 6.726 -9.592 1.00 0.66 O ATOM 190 CB ASP A 14 7.654 4.419 -11.316 1.00 0.64 C ATOM 191 CG ASP A 14 6.248 4.873 -11.725 1.00 0.82 C ATOM 192 OD1 ASP A 14 5.447 5.258 -10.848 1.00 1.42 O ATOM 193 OD2 ASP A 14 5.973 4.889 -12.942 1.00 1.09 O ATOM 0 H ASP A 14 6.031 4.478 -9.196 1.00 0.44 H new ATOM 0 HA ASP A 14 8.949 4.265 -9.549 1.00 0.44 H new ATOM 0 HB2 ASP A 14 8.387 4.935 -11.936 1.00 0.64 H new ATOM 0 HB3 ASP A 14 7.756 3.353 -11.522 1.00 0.64 H new ATOM 198 N CYS A 15 6.950 6.862 -9.344 1.00 0.39 N ATOM 199 CA CYS A 15 6.817 8.309 -9.240 1.00 0.39 C ATOM 200 C CYS A 15 6.134 8.692 -7.928 1.00 0.32 C ATOM 201 O CYS A 15 5.335 7.936 -7.374 1.00 0.30 O ATOM 202 CB CYS A 15 5.956 8.868 -10.386 1.00 0.44 C ATOM 203 SG CYS A 15 6.226 8.056 -11.982 1.00 0.62 S ATOM 0 H CYS A 15 6.058 6.383 -9.222 1.00 0.39 H new ATOM 0 HA CYS A 15 7.823 8.726 -9.287 1.00 0.39 H new ATOM 0 HB2 CYS A 15 4.904 8.772 -10.116 1.00 0.44 H new ATOM 0 HB3 CYS A 15 6.161 9.933 -10.494 1.00 0.44 H new ATOM 208 N ALA A 16 6.351 9.934 -7.493 1.00 0.32 N ATOM 209 CA ALA A 16 5.660 10.475 -6.332 1.00 0.33 C ATOM 210 C ALA A 16 4.167 10.661 -6.616 1.00 0.26 C ATOM 211 O ALA A 16 3.348 10.544 -5.710 1.00 0.29 O ATOM 212 CB ALA A 16 6.301 11.802 -5.917 1.00 0.41 C ATOM 0 H ALA A 16 7.004 10.583 -7.933 1.00 0.32 H new ATOM 0 HA ALA A 16 5.754 9.764 -5.511 1.00 0.33 H new ATOM 0 HB1 ALA A 16 5.779 12.202 -5.047 1.00 0.41 H new ATOM 0 HB2 ALA A 16 7.349 11.637 -5.667 1.00 0.41 H new ATOM 0 HB3 ALA A 16 6.232 12.513 -6.740 1.00 0.41 H new ATOM 218 N ALA A 17 3.794 10.961 -7.864 1.00 0.24 N ATOM 219 CA ALA A 17 2.391 11.067 -8.255 1.00 0.26 C ATOM 220 C ALA A 17 1.697 9.716 -8.066 1.00 0.26 C ATOM 221 O ALA A 17 0.663 9.615 -7.403 1.00 0.28 O ATOM 222 CB ALA A 17 2.295 11.547 -9.706 1.00 0.31 C ATOM 0 H ALA A 17 4.452 11.135 -8.623 1.00 0.24 H new ATOM 0 HA ALA A 17 1.885 11.797 -7.623 1.00 0.26 H new ATOM 0 HB1 ALA A 17 1.247 11.625 -9.995 1.00 0.31 H new ATOM 0 HB2 ALA A 17 2.771 12.523 -9.798 1.00 0.31 H new ATOM 0 HB3 ALA A 17 2.799 10.835 -10.359 1.00 0.31 H new ATOM 228 N CYS A 18 2.304 8.675 -8.637 1.00 0.27 N ATOM 229 CA CYS A 18 1.915 7.284 -8.474 1.00 0.28 C ATOM 230 C CYS A 18 1.771 6.992 -6.975 1.00 0.27 C ATOM 231 O CYS A 18 0.699 6.596 -6.512 1.00 0.31 O ATOM 232 CB CYS A 18 2.947 6.403 -9.211 1.00 0.32 C ATOM 233 SG CYS A 18 2.996 6.928 -10.960 1.00 0.44 S ATOM 0 H CYS A 18 3.112 8.788 -9.249 1.00 0.27 H new ATOM 0 HA CYS A 18 0.946 7.058 -8.920 1.00 0.28 H new ATOM 0 HB2 CYS A 18 3.931 6.507 -8.755 1.00 0.32 H new ATOM 0 HB3 CYS A 18 2.671 5.351 -9.137 1.00 0.32 H new ATOM 238 N ALA A 19 2.817 7.282 -6.197 1.00 0.27 N ATOM 239 CA ALA A 19 2.802 7.141 -4.749 1.00 0.31 C ATOM 240 C ALA A 19 1.620 7.859 -4.096 1.00 0.30 C ATOM 241 O ALA A 19 0.931 7.250 -3.285 1.00 0.29 O ATOM 242 CB ALA A 19 4.130 7.598 -4.154 1.00 0.33 C ATOM 0 H ALA A 19 3.705 7.625 -6.564 1.00 0.27 H new ATOM 0 HA ALA A 19 2.670 6.081 -4.531 1.00 0.31 H new ATOM 0 HB1 ALA A 19 4.101 7.486 -3.070 1.00 0.33 H new ATOM 0 HB2 ALA A 19 4.939 6.991 -4.560 1.00 0.33 H new ATOM 0 HB3 ALA A 19 4.300 8.645 -4.406 1.00 0.33 H new ATOM 248 N ARG A 20 1.355 9.126 -4.430 1.00 0.33 N ATOM 249 CA ARG A 20 0.217 9.861 -3.920 1.00 0.42 C ATOM 250 C ARG A 20 -1.085 9.138 -4.239 1.00 0.37 C ATOM 251 O ARG A 20 -1.972 9.046 -3.394 1.00 0.41 O ATOM 252 CB ARG A 20 0.227 11.275 -4.495 1.00 0.56 C ATOM 253 CG ARG A 20 1.021 12.261 -3.623 1.00 1.02 C ATOM 254 CD ARG A 20 0.148 13.430 -3.157 1.00 0.63 C ATOM 255 NE ARG A 20 -0.784 12.995 -2.104 1.00 1.87 N ATOM 256 CZ ARG A 20 -1.873 13.645 -1.679 1.00 2.84 C ATOM 257 NH1 ARG A 20 -2.280 14.768 -2.283 1.00 2.99 N ATOM 258 NH2 ARG A 20 -2.536 13.150 -0.633 1.00 4.13 N ATOM 0 H ARG A 20 1.937 9.667 -5.070 1.00 0.33 H new ATOM 0 HA ARG A 20 0.289 9.926 -2.834 1.00 0.42 H new ATOM 0 HB2 ARG A 20 0.657 11.253 -5.496 1.00 0.56 H new ATOM 0 HB3 ARG A 20 -0.799 11.630 -4.596 1.00 0.56 H new ATOM 0 HG2 ARG A 20 1.423 11.738 -2.755 1.00 1.02 H new ATOM 0 HG3 ARG A 20 1.872 12.643 -4.187 1.00 1.02 H new ATOM 0 HD2 ARG A 20 0.780 14.235 -2.781 1.00 0.63 H new ATOM 0 HD3 ARG A 20 -0.412 13.832 -4.002 1.00 0.63 H new ATOM 0 HE ARG A 20 -0.578 12.105 -1.651 1.00 1.87 H new ATOM 0 HH11 ARG A 20 -1.758 15.138 -3.077 1.00 2.99 H new ATOM 0 HH12 ARG A 20 -3.112 15.254 -1.949 1.00 2.99 H new ATOM 0 HH21 ARG A 20 -2.209 12.297 -0.179 1.00 4.13 H new ATOM 0 HH22 ARG A 20 -3.370 13.624 -0.287 1.00 4.13 H new ATOM 272 N LYS A 21 -1.226 8.617 -5.458 1.00 0.34 N ATOM 273 CA LYS A 21 -2.439 7.888 -5.786 1.00 0.34 C ATOM 274 C LYS A 21 -2.536 6.645 -4.896 1.00 0.25 C ATOM 275 O LYS A 21 -3.615 6.320 -4.403 1.00 0.27 O ATOM 276 CB LYS A 21 -2.516 7.574 -7.290 1.00 0.45 C ATOM 277 CG LYS A 21 -3.878 7.969 -7.887 1.00 1.01 C ATOM 278 CD LYS A 21 -5.035 7.115 -7.336 1.00 2.62 C ATOM 279 CE LYS A 21 -6.423 7.659 -7.709 1.00 3.02 C ATOM 280 NZ LYS A 21 -6.647 7.718 -9.167 1.00 3.08 N ATOM 0 H LYS A 21 -0.538 8.685 -6.208 1.00 0.34 H new ATOM 0 HA LYS A 21 -3.311 8.509 -5.580 1.00 0.34 H new ATOM 0 HB2 LYS A 21 -1.722 8.106 -7.814 1.00 0.45 H new ATOM 0 HB3 LYS A 21 -2.345 6.509 -7.448 1.00 0.45 H new ATOM 0 HG2 LYS A 21 -4.073 9.020 -7.674 1.00 1.01 H new ATOM 0 HG3 LYS A 21 -3.839 7.866 -8.971 1.00 1.01 H new ATOM 0 HD2 LYS A 21 -4.938 6.097 -7.714 1.00 2.62 H new ATOM 0 HD3 LYS A 21 -4.953 7.062 -6.250 1.00 2.62 H new ATOM 0 HE2 LYS A 21 -7.188 7.029 -7.255 1.00 3.02 H new ATOM 0 HE3 LYS A 21 -6.541 8.658 -7.288 1.00 3.02 H new ATOM 0 HZ1 LYS A 21 -7.599 8.092 -9.357 1.00 3.08 H new ATOM 0 HZ2 LYS A 21 -5.937 8.340 -9.602 1.00 3.08 H new ATOM 0 HZ3 LYS A 21 -6.564 6.763 -9.570 1.00 3.08 H new ATOM 294 N VAL A 22 -1.414 5.968 -4.653 1.00 0.21 N ATOM 295 CA VAL A 22 -1.394 4.772 -3.836 1.00 0.23 C ATOM 296 C VAL A 22 -1.763 5.122 -2.396 1.00 0.24 C ATOM 297 O VAL A 22 -2.673 4.498 -1.847 1.00 0.28 O ATOM 298 CB VAL A 22 -0.049 4.047 -3.968 1.00 0.26 C ATOM 299 CG1 VAL A 22 -0.009 2.826 -3.045 1.00 0.36 C ATOM 300 CG2 VAL A 22 0.113 3.543 -5.406 1.00 0.43 C ATOM 0 H VAL A 22 -0.501 6.238 -5.019 1.00 0.21 H new ATOM 0 HA VAL A 22 -2.146 4.067 -4.190 1.00 0.23 H new ATOM 0 HB VAL A 22 0.746 4.744 -3.702 1.00 0.26 H new ATOM 0 HG11 VAL A 22 0.952 2.322 -3.150 1.00 0.36 H new ATOM 0 HG12 VAL A 22 -0.140 3.147 -2.011 1.00 0.36 H new ATOM 0 HG13 VAL A 22 -0.811 2.139 -3.316 1.00 0.36 H new ATOM 0 HG21 VAL A 22 1.068 3.027 -5.505 1.00 0.43 H new ATOM 0 HG22 VAL A 22 -0.698 2.855 -5.644 1.00 0.43 H new ATOM 0 HG23 VAL A 22 0.085 4.389 -6.093 1.00 0.43 H new ATOM 310 N GLU A 23 -1.104 6.115 -1.778 1.00 0.28 N ATOM 311 CA GLU A 23 -1.453 6.461 -0.406 1.00 0.42 C ATOM 312 C GLU A 23 -2.936 6.801 -0.308 1.00 0.41 C ATOM 313 O GLU A 23 -3.581 6.437 0.663 1.00 0.46 O ATOM 314 CB GLU A 23 -0.592 7.546 0.260 1.00 0.61 C ATOM 315 CG GLU A 23 -0.546 8.855 -0.526 1.00 0.53 C ATOM 316 CD GLU A 23 -0.433 10.114 0.324 1.00 1.14 C ATOM 317 OE1 GLU A 23 0.062 10.016 1.463 1.00 1.72 O ATOM 318 OE2 GLU A 23 -0.897 11.167 -0.178 1.00 2.60 O ATOM 0 H GLU A 23 -0.355 6.670 -2.193 1.00 0.28 H new ATOM 0 HA GLU A 23 -1.228 5.563 0.170 1.00 0.42 H new ATOM 0 HB2 GLU A 23 -0.981 7.745 1.259 1.00 0.61 H new ATOM 0 HB3 GLU A 23 0.423 7.169 0.382 1.00 0.61 H new ATOM 0 HG2 GLU A 23 0.301 8.820 -1.211 1.00 0.53 H new ATOM 0 HG3 GLU A 23 -1.446 8.927 -1.136 1.00 0.53 H new ATOM 325 N ASN A 24 -3.490 7.471 -1.317 1.00 0.42 N ATOM 326 CA ASN A 24 -4.900 7.816 -1.353 1.00 0.50 C ATOM 327 C ASN A 24 -5.758 6.558 -1.384 1.00 0.40 C ATOM 328 O ASN A 24 -6.703 6.410 -0.606 1.00 0.45 O ATOM 329 CB ASN A 24 -5.195 8.648 -2.603 1.00 0.70 C ATOM 330 CG ASN A 24 -6.351 9.583 -2.330 1.00 1.61 C ATOM 331 OD1 ASN A 24 -7.508 9.259 -2.570 1.00 2.96 O ATOM 332 ND2 ASN A 24 -6.013 10.756 -1.812 1.00 1.64 N ATOM 0 H ASN A 24 -2.967 7.789 -2.133 1.00 0.42 H new ATOM 0 HA ASN A 24 -5.137 8.389 -0.457 1.00 0.50 H new ATOM 0 HB2 ASN A 24 -4.312 9.219 -2.888 1.00 0.70 H new ATOM 0 HB3 ASN A 24 -5.435 7.992 -3.440 1.00 0.70 H new ATOM 0 HD21 ASN A 24 -6.734 11.443 -1.592 1.00 1.64 H new ATOM 0 HD22 ASN A 24 -5.032 10.971 -1.633 1.00 1.64 H new ATOM 339 N ALA A 25 -5.430 5.680 -2.333 1.00 0.37 N ATOM 340 CA ALA A 25 -6.147 4.454 -2.628 1.00 0.41 C ATOM 341 C ALA A 25 -6.209 3.547 -1.405 1.00 0.34 C ATOM 342 O ALA A 25 -7.233 2.914 -1.165 1.00 0.40 O ATOM 343 CB ALA A 25 -5.473 3.769 -3.815 1.00 0.45 C ATOM 0 H ALA A 25 -4.621 5.817 -2.939 1.00 0.37 H new ATOM 0 HA ALA A 25 -7.179 4.683 -2.892 1.00 0.41 H new ATOM 0 HB1 ALA A 25 -6.001 2.845 -4.049 1.00 0.45 H new ATOM 0 HB2 ALA A 25 -5.499 4.431 -4.680 1.00 0.45 H new ATOM 0 HB3 ALA A 25 -4.437 3.541 -3.564 1.00 0.45 H new ATOM 349 N VAL A 26 -5.128 3.493 -0.622 1.00 0.25 N ATOM 350 CA VAL A 26 -5.138 2.740 0.623 1.00 0.24 C ATOM 351 C VAL A 26 -5.779 3.556 1.752 1.00 0.23 C ATOM 352 O VAL A 26 -6.645 3.059 2.465 1.00 0.26 O ATOM 353 CB VAL A 26 -3.740 2.192 0.960 1.00 0.32 C ATOM 354 CG1 VAL A 26 -3.166 1.442 -0.246 1.00 1.72 C ATOM 355 CG2 VAL A 26 -2.735 3.243 1.417 1.00 1.73 C ATOM 0 H VAL A 26 -4.245 3.959 -0.830 1.00 0.25 H new ATOM 0 HA VAL A 26 -5.769 1.860 0.497 1.00 0.24 H new ATOM 0 HB VAL A 26 -3.891 1.524 1.808 1.00 0.32 H new ATOM 0 HG11 VAL A 26 -2.177 1.058 0.002 1.00 1.72 H new ATOM 0 HG12 VAL A 26 -3.823 0.612 -0.505 1.00 1.72 H new ATOM 0 HG13 VAL A 26 -3.089 2.122 -1.094 1.00 1.72 H new ATOM 0 HG21 VAL A 26 -1.780 2.764 1.632 1.00 1.73 H new ATOM 0 HG22 VAL A 26 -2.600 3.984 0.629 1.00 1.73 H new ATOM 0 HG23 VAL A 26 -3.105 3.733 2.317 1.00 1.73 H new ATOM 365 N ARG A 27 -5.384 4.818 1.933 1.00 0.22 N ATOM 366 CA ARG A 27 -5.782 5.598 3.105 1.00 0.24 C ATOM 367 C ARG A 27 -7.302 5.708 3.225 1.00 0.30 C ATOM 368 O ARG A 27 -7.841 5.728 4.328 1.00 0.33 O ATOM 369 CB ARG A 27 -5.110 6.972 3.052 1.00 0.25 C ATOM 370 CG ARG A 27 -5.455 7.875 4.236 1.00 0.32 C ATOM 371 CD ARG A 27 -4.537 9.101 4.199 1.00 0.39 C ATOM 372 NE ARG A 27 -4.861 10.040 5.282 1.00 0.58 N ATOM 373 CZ ARG A 27 -4.184 11.172 5.531 1.00 1.10 C ATOM 374 NH1 ARG A 27 -3.120 11.489 4.784 1.00 1.79 N ATOM 375 NH2 ARG A 27 -4.581 11.983 6.519 1.00 1.23 N ATOM 0 H ARG A 27 -4.786 5.323 1.279 1.00 0.22 H new ATOM 0 HA ARG A 27 -5.446 5.080 4.003 1.00 0.24 H new ATOM 0 HB2 ARG A 27 -4.029 6.836 3.014 1.00 0.25 H new ATOM 0 HB3 ARG A 27 -5.401 7.473 2.129 1.00 0.25 H new ATOM 0 HG2 ARG A 27 -6.499 8.183 4.185 1.00 0.32 H new ATOM 0 HG3 ARG A 27 -5.327 7.335 5.174 1.00 0.32 H new ATOM 0 HD2 ARG A 27 -3.498 8.784 4.288 1.00 0.39 H new ATOM 0 HD3 ARG A 27 -4.635 9.603 3.237 1.00 0.39 H new ATOM 0 HE ARG A 27 -5.653 9.817 5.885 1.00 0.58 H new ATOM 0 HH11 ARG A 27 -2.825 10.871 4.028 1.00 1.79 H new ATOM 0 HH12 ARG A 27 -2.604 12.349 4.971 1.00 1.79 H new ATOM 0 HH21 ARG A 27 -5.397 11.740 7.081 1.00 1.23 H new ATOM 0 HH22 ARG A 27 -4.068 12.844 6.710 1.00 1.23 H new ATOM 389 N GLN A 28 -7.995 5.761 2.088 1.00 0.34 N ATOM 390 CA GLN A 28 -9.448 5.828 2.039 1.00 0.41 C ATOM 391 C GLN A 28 -10.156 4.617 2.662 1.00 0.40 C ATOM 392 O GLN A 28 -11.359 4.695 2.889 1.00 0.45 O ATOM 393 CB GLN A 28 -9.926 6.140 0.620 1.00 0.50 C ATOM 394 CG GLN A 28 -9.591 5.001 -0.337 1.00 0.51 C ATOM 395 CD GLN A 28 -9.811 5.412 -1.786 1.00 0.58 C ATOM 396 OE1 GLN A 28 -10.680 4.888 -2.475 1.00 0.70 O ATOM 397 NE2 GLN A 28 -9.021 6.372 -2.257 1.00 0.70 N ATOM 0 H GLN A 28 -7.555 5.758 1.168 1.00 0.34 H new ATOM 0 HA GLN A 28 -9.743 6.658 2.681 1.00 0.41 H new ATOM 0 HB2 GLN A 28 -11.003 6.310 0.625 1.00 0.50 H new ATOM 0 HB3 GLN A 28 -9.460 7.061 0.271 1.00 0.50 H new ATOM 0 HG2 GLN A 28 -8.553 4.699 -0.196 1.00 0.51 H new ATOM 0 HG3 GLN A 28 -10.210 4.134 -0.105 1.00 0.51 H new ATOM 0 HE21 GLN A 28 -8.308 6.786 -1.656 1.00 0.70 H new ATOM 0 HE22 GLN A 28 -9.128 6.694 -3.219 1.00 0.70 H new ATOM 406 N LEU A 29 -9.464 3.488 2.876 1.00 0.35 N ATOM 407 CA LEU A 29 -10.116 2.241 3.267 1.00 0.36 C ATOM 408 C LEU A 29 -10.853 2.363 4.607 1.00 0.38 C ATOM 409 O LEU A 29 -12.080 2.361 4.621 1.00 0.44 O ATOM 410 CB LEU A 29 -9.103 1.091 3.281 1.00 0.34 C ATOM 411 CG LEU A 29 -8.557 0.773 1.881 1.00 0.36 C ATOM 412 CD1 LEU A 29 -7.267 -0.034 2.034 1.00 0.44 C ATOM 413 CD2 LEU A 29 -9.566 0.007 1.017 1.00 0.49 C ATOM 0 H LEU A 29 -8.451 3.419 2.783 1.00 0.35 H new ATOM 0 HA LEU A 29 -10.878 2.019 2.520 1.00 0.36 H new ATOM 0 HB2 LEU A 29 -8.275 1.348 3.941 1.00 0.34 H new ATOM 0 HB3 LEU A 29 -9.575 0.200 3.695 1.00 0.34 H new ATOM 0 HG LEU A 29 -8.362 1.714 1.367 1.00 0.36 H new ATOM 0 HD11 LEU A 29 -6.865 -0.269 1.048 1.00 0.44 H new ATOM 0 HD12 LEU A 29 -6.537 0.550 2.594 1.00 0.44 H new ATOM 0 HD13 LEU A 29 -7.478 -0.960 2.569 1.00 0.44 H new ATOM 0 HD21 LEU A 29 -9.130 -0.192 0.038 1.00 0.49 H new ATOM 0 HD22 LEU A 29 -9.817 -0.937 1.501 1.00 0.49 H new ATOM 0 HD23 LEU A 29 -10.470 0.605 0.897 1.00 0.49 H new ATOM 425 N ALA A 30 -10.107 2.406 5.721 1.00 0.36 N ATOM 426 CA ALA A 30 -10.593 2.445 7.102 1.00 0.42 C ATOM 427 C ALA A 30 -9.469 2.086 8.086 1.00 0.39 C ATOM 428 O ALA A 30 -8.944 2.953 8.772 1.00 0.36 O ATOM 429 CB ALA A 30 -11.753 1.467 7.287 1.00 0.50 C ATOM 0 H ALA A 30 -9.088 2.415 5.676 1.00 0.36 H new ATOM 0 HA ALA A 30 -10.936 3.459 7.306 1.00 0.42 H new ATOM 0 HB1 ALA A 30 -12.103 1.508 8.319 1.00 0.50 H new ATOM 0 HB2 ALA A 30 -12.568 1.739 6.616 1.00 0.50 H new ATOM 0 HB3 ALA A 30 -11.416 0.456 7.058 1.00 0.50 H new ATOM 435 N GLY A 31 -9.125 0.793 8.157 1.00 0.41 N ATOM 436 CA GLY A 31 -8.150 0.201 9.076 1.00 0.41 C ATOM 437 C GLY A 31 -6.844 0.987 9.188 1.00 0.37 C ATOM 438 O GLY A 31 -6.235 1.038 10.256 1.00 0.44 O ATOM 0 H GLY A 31 -9.543 0.096 7.541 1.00 0.41 H new ATOM 0 HA2 GLY A 31 -8.600 0.122 10.065 1.00 0.41 H new ATOM 0 HA3 GLY A 31 -7.925 -0.813 8.746 1.00 0.41 H new ATOM 442 N VAL A 32 -6.380 1.503 8.047 1.00 0.29 N ATOM 443 CA VAL A 32 -5.084 2.114 7.872 1.00 0.26 C ATOM 444 C VAL A 32 -5.029 3.504 8.505 1.00 0.25 C ATOM 445 O VAL A 32 -5.823 4.381 8.175 1.00 0.32 O ATOM 446 CB VAL A 32 -4.679 2.064 6.398 1.00 0.34 C ATOM 447 CG1 VAL A 32 -5.809 2.379 5.438 1.00 0.30 C ATOM 448 CG2 VAL A 32 -3.531 3.013 6.090 1.00 0.48 C ATOM 0 H VAL A 32 -6.931 1.500 7.189 1.00 0.29 H new ATOM 0 HA VAL A 32 -4.330 1.542 8.413 1.00 0.26 H new ATOM 0 HB VAL A 32 -4.373 1.029 6.245 1.00 0.34 H new ATOM 0 HG11 VAL A 32 -5.442 2.323 4.413 1.00 0.30 H new ATOM 0 HG12 VAL A 32 -6.615 1.658 5.575 1.00 0.30 H new ATOM 0 HG13 VAL A 32 -6.184 3.383 5.635 1.00 0.30 H new ATOM 0 HG21 VAL A 32 -3.276 2.945 5.032 1.00 0.48 H new ATOM 0 HG22 VAL A 32 -3.830 4.034 6.326 1.00 0.48 H new ATOM 0 HG23 VAL A 32 -2.663 2.741 6.691 1.00 0.48 H new ATOM 458 N ASN A 33 -4.064 3.684 9.407 1.00 0.24 N ATOM 459 CA ASN A 33 -3.888 4.877 10.218 1.00 0.30 C ATOM 460 C ASN A 33 -2.744 5.715 9.672 1.00 0.30 C ATOM 461 O ASN A 33 -2.917 6.906 9.420 1.00 0.43 O ATOM 462 CB ASN A 33 -3.616 4.440 11.661 1.00 0.35 C ATOM 463 CG ASN A 33 -4.901 3.912 12.284 1.00 0.73 C ATOM 464 OD1 ASN A 33 -5.930 4.578 12.247 1.00 1.07 O ATOM 465 ND2 ASN A 33 -4.884 2.716 12.850 1.00 1.06 N ATOM 0 H ASN A 33 -3.359 2.972 9.596 1.00 0.24 H new ATOM 0 HA ASN A 33 -4.787 5.493 10.191 1.00 0.30 H new ATOM 0 HB2 ASN A 33 -2.847 3.668 11.679 1.00 0.35 H new ATOM 0 HB3 ASN A 33 -3.237 5.281 12.241 1.00 0.35 H new ATOM 0 HD21 ASN A 33 -5.735 2.335 13.264 1.00 1.06 H new ATOM 0 HD22 ASN A 33 -4.020 2.175 12.872 1.00 1.06 H new ATOM 472 N GLN A 34 -1.578 5.093 9.485 1.00 0.25 N ATOM 473 CA GLN A 34 -0.415 5.732 8.888 1.00 0.27 C ATOM 474 C GLN A 34 -0.038 4.905 7.662 1.00 0.27 C ATOM 475 O GLN A 34 -0.108 3.677 7.699 1.00 0.38 O ATOM 476 CB GLN A 34 0.712 5.818 9.932 1.00 0.31 C ATOM 477 CG GLN A 34 1.966 6.551 9.442 1.00 0.39 C ATOM 478 CD GLN A 34 1.745 8.058 9.434 1.00 0.54 C ATOM 479 OE1 GLN A 34 1.412 8.638 8.406 1.00 1.24 O ATOM 480 NE2 GLN A 34 1.907 8.698 10.589 1.00 1.85 N ATOM 0 H GLN A 34 -1.418 4.121 9.749 1.00 0.25 H new ATOM 0 HA GLN A 34 -0.614 6.756 8.572 1.00 0.27 H new ATOM 0 HB2 GLN A 34 0.332 6.324 10.820 1.00 0.31 H new ATOM 0 HB3 GLN A 34 0.990 4.808 10.235 1.00 0.31 H new ATOM 0 HG2 GLN A 34 2.810 6.306 10.086 1.00 0.39 H new ATOM 0 HG3 GLN A 34 2.222 6.211 8.438 1.00 0.39 H new ATOM 0 HE21 GLN A 34 2.185 8.182 11.424 1.00 1.85 H new ATOM 0 HE22 GLN A 34 1.753 9.705 10.640 1.00 1.85 H new ATOM 489 N VAL A 35 0.335 5.574 6.569 1.00 0.42 N ATOM 490 CA VAL A 35 0.787 4.930 5.345 1.00 0.47 C ATOM 491 C VAL A 35 2.239 5.332 5.132 1.00 0.47 C ATOM 492 O VAL A 35 2.616 6.457 5.456 1.00 0.55 O ATOM 493 CB VAL A 35 -0.057 5.369 4.136 1.00 0.69 C ATOM 494 CG1 VAL A 35 0.099 4.358 2.997 1.00 2.58 C ATOM 495 CG2 VAL A 35 -1.542 5.520 4.470 1.00 2.27 C ATOM 0 H VAL A 35 0.330 6.592 6.514 1.00 0.42 H new ATOM 0 HA VAL A 35 0.683 3.849 5.437 1.00 0.47 H new ATOM 0 HB VAL A 35 0.314 6.349 3.835 1.00 0.69 H new ATOM 0 HG11 VAL A 35 -0.501 4.675 2.144 1.00 2.58 H new ATOM 0 HG12 VAL A 35 1.147 4.301 2.702 1.00 2.58 H new ATOM 0 HG13 VAL A 35 -0.237 3.377 3.333 1.00 2.58 H new ATOM 0 HG21 VAL A 35 -2.086 5.831 3.578 1.00 2.27 H new ATOM 0 HG22 VAL A 35 -1.935 4.565 4.820 1.00 2.27 H new ATOM 0 HG23 VAL A 35 -1.665 6.271 5.250 1.00 2.27 H new ATOM 505 N GLN A 36 3.043 4.433 4.571 1.00 0.44 N ATOM 506 CA GLN A 36 4.407 4.723 4.183 1.00 0.47 C ATOM 507 C GLN A 36 4.676 4.045 2.839 1.00 0.39 C ATOM 508 O GLN A 36 5.128 2.902 2.785 1.00 0.38 O ATOM 509 CB GLN A 36 5.342 4.246 5.294 1.00 0.53 C ATOM 510 CG GLN A 36 6.798 4.626 4.995 1.00 0.60 C ATOM 511 CD GLN A 36 7.801 4.081 6.008 1.00 0.77 C ATOM 512 OE1 GLN A 36 7.538 2.927 6.617 1.00 1.66 O flip ATOM 513 NE2 GLN A 36 8.867 4.654 6.192 1.00 0.67 N flip ATOM 0 H GLN A 36 2.756 3.474 4.374 1.00 0.44 H new ATOM 0 HA GLN A 36 4.580 5.791 4.053 1.00 0.47 H new ATOM 0 HB2 GLN A 36 5.036 4.685 6.244 1.00 0.53 H new ATOM 0 HB3 GLN A 36 5.261 3.164 5.402 1.00 0.53 H new ATOM 0 HG2 GLN A 36 7.062 4.259 4.003 1.00 0.60 H new ATOM 0 HG3 GLN A 36 6.881 5.712 4.965 1.00 0.60 H new ATOM 0 HE21 GLN A 36 9.059 5.538 5.721 1.00 0.67 H new ATOM 0 HE22 GLN A 36 9.563 4.247 6.817 1.00 0.67 H new ATOM 522 N VAL A 37 4.437 4.787 1.757 1.00 0.41 N ATOM 523 CA VAL A 37 4.693 4.372 0.391 1.00 0.44 C ATOM 524 C VAL A 37 6.079 4.887 0.009 1.00 0.48 C ATOM 525 O VAL A 37 6.285 6.096 -0.060 1.00 0.70 O ATOM 526 CB VAL A 37 3.608 4.933 -0.554 1.00 0.70 C ATOM 527 CG1 VAL A 37 2.337 4.087 -0.459 1.00 1.42 C ATOM 528 CG2 VAL A 37 3.215 6.401 -0.320 1.00 1.81 C ATOM 0 H VAL A 37 4.045 5.727 1.818 1.00 0.41 H new ATOM 0 HA VAL A 37 4.662 3.286 0.303 1.00 0.44 H new ATOM 0 HB VAL A 37 4.067 4.887 -1.542 1.00 0.70 H new ATOM 0 HG11 VAL A 37 1.579 4.492 -1.130 1.00 1.42 H new ATOM 0 HG12 VAL A 37 2.562 3.059 -0.744 1.00 1.42 H new ATOM 0 HG13 VAL A 37 1.963 4.106 0.565 1.00 1.42 H new ATOM 0 HG21 VAL A 37 2.447 6.691 -1.037 1.00 1.81 H new ATOM 0 HG22 VAL A 37 2.828 6.517 0.692 1.00 1.81 H new ATOM 0 HG23 VAL A 37 4.091 7.037 -0.449 1.00 1.81 H new ATOM 538 N LEU A 38 7.040 3.983 -0.206 1.00 0.41 N ATOM 539 CA LEU A 38 8.371 4.335 -0.648 1.00 0.42 C ATOM 540 C LEU A 38 8.587 3.675 -2.008 1.00 0.40 C ATOM 541 O LEU A 38 9.248 2.641 -2.148 1.00 0.50 O ATOM 542 CB LEU A 38 9.388 3.950 0.428 1.00 0.46 C ATOM 543 CG LEU A 38 10.776 4.498 0.084 1.00 0.53 C ATOM 544 CD1 LEU A 38 10.857 6.032 0.124 1.00 0.62 C ATOM 545 CD2 LEU A 38 11.797 3.939 1.084 1.00 0.63 C ATOM 0 H LEU A 38 6.903 2.981 -0.074 1.00 0.41 H new ATOM 0 HA LEU A 38 8.503 5.408 -0.785 1.00 0.42 H new ATOM 0 HB2 LEU A 38 9.067 4.340 1.394 1.00 0.46 H new ATOM 0 HB3 LEU A 38 9.433 2.865 0.521 1.00 0.46 H new ATOM 0 HG LEU A 38 10.989 4.185 -0.938 1.00 0.53 H new ATOM 0 HD11 LEU A 38 11.868 6.350 -0.130 1.00 0.62 H new ATOM 0 HD12 LEU A 38 10.153 6.452 -0.595 1.00 0.62 H new ATOM 0 HD13 LEU A 38 10.607 6.384 1.125 1.00 0.62 H new ATOM 0 HD21 LEU A 38 12.788 4.325 0.846 1.00 0.63 H new ATOM 0 HD22 LEU A 38 11.522 4.244 2.094 1.00 0.63 H new ATOM 0 HD23 LEU A 38 11.807 2.851 1.024 1.00 0.63 H new ATOM 557 N PHE A 39 7.990 4.316 -3.014 1.00 0.36 N ATOM 558 CA PHE A 39 8.205 4.017 -4.416 1.00 0.38 C ATOM 559 C PHE A 39 9.709 4.042 -4.730 1.00 0.39 C ATOM 560 O PHE A 39 10.499 4.562 -3.943 1.00 0.37 O ATOM 561 CB PHE A 39 7.430 5.042 -5.254 1.00 0.46 C ATOM 562 CG PHE A 39 8.089 6.393 -5.367 1.00 0.29 C ATOM 563 CD1 PHE A 39 8.950 6.631 -6.448 1.00 1.83 C ATOM 564 CD2 PHE A 39 7.762 7.437 -4.486 1.00 1.68 C ATOM 565 CE1 PHE A 39 9.350 7.939 -6.750 1.00 1.80 C ATOM 566 CE2 PHE A 39 8.176 8.746 -4.778 1.00 1.77 C ATOM 567 CZ PHE A 39 8.910 9.001 -5.951 1.00 0.56 C ATOM 0 H PHE A 39 7.327 5.077 -2.864 1.00 0.36 H new ATOM 0 HA PHE A 39 7.840 3.019 -4.659 1.00 0.38 H new ATOM 0 HB2 PHE A 39 7.287 4.638 -6.256 1.00 0.46 H new ATOM 0 HB3 PHE A 39 6.439 5.172 -4.819 1.00 0.46 H new ATOM 0 HD1 PHE A 39 9.305 5.806 -7.048 1.00 1.83 H new ATOM 0 HD2 PHE A 39 7.195 7.234 -3.589 1.00 1.68 H new ATOM 0 HE1 PHE A 39 9.995 8.127 -7.596 1.00 1.80 H new ATOM 0 HE2 PHE A 39 7.932 9.554 -4.105 1.00 1.77 H new ATOM 0 HZ PHE A 39 9.134 10.018 -6.236 1.00 0.56 H new ATOM 577 N ALA A 40 10.125 3.431 -5.840 1.00 0.49 N ATOM 578 CA ALA A 40 11.521 3.336 -6.273 1.00 0.50 C ATOM 579 C ALA A 40 12.391 2.436 -5.381 1.00 0.60 C ATOM 580 O ALA A 40 13.476 2.037 -5.798 1.00 1.34 O ATOM 581 CB ALA A 40 12.151 4.722 -6.478 1.00 0.48 C ATOM 0 H ALA A 40 9.479 2.974 -6.484 1.00 0.49 H new ATOM 0 HA ALA A 40 11.491 2.838 -7.242 1.00 0.50 H new ATOM 0 HB1 ALA A 40 13.186 4.607 -6.799 1.00 0.48 H new ATOM 0 HB2 ALA A 40 11.593 5.266 -7.240 1.00 0.48 H new ATOM 0 HB3 ALA A 40 12.121 5.278 -5.541 1.00 0.48 H new ATOM 587 N THR A 41 11.943 2.113 -4.161 1.00 0.44 N ATOM 588 CA THR A 41 12.494 1.028 -3.355 1.00 0.42 C ATOM 589 C THR A 41 11.510 -0.140 -3.283 1.00 0.50 C ATOM 590 O THR A 41 11.658 -1.009 -2.426 1.00 0.83 O ATOM 591 CB THR A 41 12.869 1.537 -1.960 1.00 0.51 C ATOM 592 OG1 THR A 41 11.709 1.821 -1.214 1.00 2.32 O ATOM 593 CG2 THR A 41 13.752 2.788 -2.029 1.00 1.96 C ATOM 0 H THR A 41 11.177 2.608 -3.704 1.00 0.44 H new ATOM 0 HA THR A 41 13.404 0.662 -3.831 1.00 0.42 H new ATOM 0 HB THR A 41 13.437 0.747 -1.469 1.00 0.51 H new ATOM 0 HG1 THR A 41 10.979 2.061 -1.823 1.00 2.32 H new ATOM 0 HG21 THR A 41 13.996 3.117 -1.019 1.00 1.96 H new ATOM 0 HG22 THR A 41 14.671 2.555 -2.567 1.00 1.96 H new ATOM 0 HG23 THR A 41 13.218 3.582 -2.551 1.00 1.96 H new ATOM 601 N GLU A 42 10.502 -0.142 -4.163 1.00 0.50 N ATOM 602 CA GLU A 42 9.439 -1.122 -4.245 1.00 0.53 C ATOM 603 C GLU A 42 8.984 -1.609 -2.883 1.00 0.54 C ATOM 604 O GLU A 42 8.945 -2.816 -2.656 1.00 0.83 O ATOM 605 CB GLU A 42 9.873 -2.281 -5.151 1.00 0.76 C ATOM 606 CG GLU A 42 9.765 -1.871 -6.614 1.00 1.58 C ATOM 607 CD GLU A 42 10.849 -0.892 -7.056 1.00 3.00 C ATOM 608 OE1 GLU A 42 10.696 0.311 -6.743 1.00 4.25 O ATOM 609 OE2 GLU A 42 11.824 -1.374 -7.669 1.00 3.65 O ATOM 0 H GLU A 42 10.411 0.586 -4.872 1.00 0.50 H new ATOM 0 HA GLU A 42 8.569 -0.636 -4.687 1.00 0.53 H new ATOM 0 HB2 GLU A 42 10.899 -2.568 -4.921 1.00 0.76 H new ATOM 0 HB3 GLU A 42 9.248 -3.154 -4.963 1.00 0.76 H new ATOM 0 HG2 GLU A 42 9.817 -2.764 -7.238 1.00 1.58 H new ATOM 0 HG3 GLU A 42 8.788 -1.419 -6.785 1.00 1.58 H new ATOM 616 N LYS A 43 8.553 -0.693 -2.012 1.00 0.34 N ATOM 617 CA LYS A 43 7.751 -1.109 -0.891 1.00 0.28 C ATOM 618 C LYS A 43 6.755 -0.053 -0.464 1.00 0.26 C ATOM 619 O LYS A 43 6.970 1.157 -0.571 1.00 0.42 O ATOM 620 CB LYS A 43 8.612 -1.682 0.240 1.00 0.49 C ATOM 621 CG LYS A 43 9.400 -0.693 1.106 1.00 1.05 C ATOM 622 CD LYS A 43 8.521 0.098 2.083 1.00 0.91 C ATOM 623 CE LYS A 43 9.360 0.651 3.239 1.00 1.68 C ATOM 624 NZ LYS A 43 8.555 1.540 4.096 1.00 3.07 N ATOM 0 H LYS A 43 8.745 0.307 -2.068 1.00 0.34 H new ATOM 0 HA LYS A 43 7.126 -1.940 -1.219 1.00 0.28 H new ATOM 0 HB2 LYS A 43 7.962 -2.259 0.897 1.00 0.49 H new ATOM 0 HB3 LYS A 43 9.322 -2.382 -0.201 1.00 0.49 H new ATOM 0 HG2 LYS A 43 10.157 -1.238 1.670 1.00 1.05 H new ATOM 0 HG3 LYS A 43 9.928 0.006 0.457 1.00 1.05 H new ATOM 0 HD2 LYS A 43 8.031 0.918 1.558 1.00 0.91 H new ATOM 0 HD3 LYS A 43 7.733 -0.546 2.474 1.00 0.91 H new ATOM 0 HE2 LYS A 43 9.755 -0.173 3.833 1.00 1.68 H new ATOM 0 HE3 LYS A 43 10.216 1.198 2.843 1.00 1.68 H new ATOM 0 HZ1 LYS A 43 9.169 2.265 4.518 1.00 3.07 H new ATOM 0 HZ2 LYS A 43 7.819 2.000 3.524 1.00 3.07 H new ATOM 0 HZ3 LYS A 43 8.108 0.982 4.852 1.00 3.07 H new ATOM 638 N LEU A 44 5.650 -0.572 0.044 1.00 0.21 N ATOM 639 CA LEU A 44 4.599 0.080 0.739 1.00 0.18 C ATOM 640 C LEU A 44 4.606 -0.594 2.120 1.00 0.14 C ATOM 641 O LEU A 44 4.968 -1.761 2.226 1.00 0.31 O ATOM 642 CB LEU A 44 3.341 -0.177 -0.114 1.00 0.29 C ATOM 643 CG LEU A 44 2.086 -0.231 0.724 1.00 0.44 C ATOM 644 CD1 LEU A 44 1.873 1.113 1.382 1.00 0.76 C ATOM 645 CD2 LEU A 44 0.838 -0.597 -0.072 1.00 0.76 C ATOM 0 H LEU A 44 5.466 -1.572 -0.041 1.00 0.21 H new ATOM 0 HA LEU A 44 4.671 1.158 0.885 1.00 0.18 H new ATOM 0 HB2 LEU A 44 3.243 0.611 -0.861 1.00 0.29 H new ATOM 0 HB3 LEU A 44 3.456 -1.117 -0.654 1.00 0.29 H new ATOM 0 HG LEU A 44 2.234 -1.019 1.462 1.00 0.44 H new ATOM 0 HD11 LEU A 44 0.968 1.082 1.989 1.00 0.76 H new ATOM 0 HD12 LEU A 44 2.728 1.347 2.017 1.00 0.76 H new ATOM 0 HD13 LEU A 44 1.769 1.881 0.616 1.00 0.76 H new ATOM 0 HD21 LEU A 44 -0.025 -0.617 0.593 1.00 0.76 H new ATOM 0 HD22 LEU A 44 0.675 0.144 -0.855 1.00 0.76 H new ATOM 0 HD23 LEU A 44 0.970 -1.580 -0.524 1.00 0.76 H new ATOM 657 N VAL A 45 4.220 0.132 3.168 1.00 0.20 N ATOM 658 CA VAL A 45 4.060 -0.233 4.543 1.00 0.20 C ATOM 659 C VAL A 45 2.800 0.504 4.969 1.00 0.19 C ATOM 660 O VAL A 45 2.595 1.655 4.574 1.00 0.21 O ATOM 661 CB VAL A 45 5.287 0.191 5.361 1.00 0.25 C ATOM 662 CG1 VAL A 45 4.930 0.542 6.808 1.00 0.28 C ATOM 663 CG2 VAL A 45 6.290 -0.954 5.349 1.00 0.33 C ATOM 0 H VAL A 45 3.986 1.116 3.036 1.00 0.20 H new ATOM 0 HA VAL A 45 3.972 -1.308 4.699 1.00 0.20 H new ATOM 0 HB VAL A 45 5.707 1.089 4.907 1.00 0.25 H new ATOM 0 HG11 VAL A 45 5.832 0.835 7.344 1.00 0.28 H new ATOM 0 HG12 VAL A 45 4.218 1.367 6.817 1.00 0.28 H new ATOM 0 HG13 VAL A 45 4.485 -0.326 7.294 1.00 0.28 H new ATOM 0 HG21 VAL A 45 7.171 -0.672 5.926 1.00 0.33 H new ATOM 0 HG22 VAL A 45 5.835 -1.841 5.791 1.00 0.33 H new ATOM 0 HG23 VAL A 45 6.583 -1.170 4.322 1.00 0.33 H new ATOM 673 N VAL A 46 1.963 -0.180 5.733 1.00 0.22 N ATOM 674 CA VAL A 46 0.689 0.313 6.210 1.00 0.19 C ATOM 675 C VAL A 46 0.620 -0.001 7.699 1.00 0.21 C ATOM 676 O VAL A 46 0.734 -1.172 8.059 1.00 0.37 O ATOM 677 CB VAL A 46 -0.395 -0.406 5.395 1.00 0.29 C ATOM 678 CG1 VAL A 46 -1.740 -0.496 6.097 1.00 0.60 C ATOM 679 CG2 VAL A 46 -0.594 0.255 4.022 1.00 0.29 C ATOM 0 H VAL A 46 2.164 -1.129 6.047 1.00 0.22 H new ATOM 0 HA VAL A 46 0.553 1.387 6.086 1.00 0.19 H new ATOM 0 HB VAL A 46 -0.022 -1.423 5.275 1.00 0.29 H new ATOM 0 HG11 VAL A 46 -2.451 -1.017 5.456 1.00 0.60 H new ATOM 0 HG12 VAL A 46 -1.626 -1.043 7.033 1.00 0.60 H new ATOM 0 HG13 VAL A 46 -2.109 0.508 6.306 1.00 0.60 H new ATOM 0 HG21 VAL A 46 -1.368 -0.278 3.470 1.00 0.29 H new ATOM 0 HG22 VAL A 46 -0.896 1.294 4.158 1.00 0.29 H new ATOM 0 HG23 VAL A 46 0.341 0.219 3.462 1.00 0.29 H new ATOM 689 N ASP A 47 0.434 1.022 8.540 1.00 0.17 N ATOM 690 CA ASP A 47 0.228 0.874 9.969 1.00 0.19 C ATOM 691 C ASP A 47 -1.268 0.988 10.174 1.00 0.19 C ATOM 692 O ASP A 47 -1.854 2.033 9.873 1.00 0.27 O ATOM 693 CB ASP A 47 0.992 1.935 10.762 1.00 0.27 C ATOM 694 CG ASP A 47 2.295 1.393 11.328 1.00 1.00 C ATOM 695 OD1 ASP A 47 2.240 0.845 12.451 1.00 2.12 O ATOM 696 OD2 ASP A 47 3.320 1.530 10.625 1.00 1.63 O ATOM 0 H ASP A 47 0.424 1.994 8.231 1.00 0.17 H new ATOM 0 HA ASP A 47 0.608 -0.081 10.332 1.00 0.19 H new ATOM 0 HB2 ASP A 47 1.204 2.788 10.117 1.00 0.27 H new ATOM 0 HB3 ASP A 47 0.366 2.299 11.577 1.00 0.27 H new ATOM 701 N ALA A 48 -1.881 -0.115 10.595 1.00 0.30 N ATOM 702 CA ALA A 48 -3.327 -0.252 10.641 1.00 0.30 C ATOM 703 C ALA A 48 -3.758 -0.916 11.941 1.00 0.45 C ATOM 704 O ALA A 48 -3.080 -1.827 12.416 1.00 0.81 O ATOM 705 CB ALA A 48 -3.791 -1.085 9.443 1.00 0.36 C ATOM 0 H ALA A 48 -1.380 -0.944 10.916 1.00 0.30 H new ATOM 0 HA ALA A 48 -3.783 0.737 10.596 1.00 0.30 H new ATOM 0 HB1 ALA A 48 -4.875 -1.191 9.472 1.00 0.36 H new ATOM 0 HB2 ALA A 48 -3.500 -0.586 8.519 1.00 0.36 H new ATOM 0 HB3 ALA A 48 -3.328 -2.071 9.485 1.00 0.36 H new ATOM 711 N ASP A 49 -4.905 -0.482 12.474 1.00 0.45 N ATOM 712 CA ASP A 49 -5.434 -0.973 13.743 1.00 0.65 C ATOM 713 C ASP A 49 -6.848 -1.515 13.515 1.00 0.68 C ATOM 714 O ASP A 49 -7.813 -1.051 14.118 1.00 0.80 O ATOM 715 CB ASP A 49 -5.394 0.121 14.825 1.00 0.80 C ATOM 716 CG ASP A 49 -3.997 0.656 15.139 1.00 1.26 C ATOM 717 OD1 ASP A 49 -3.308 1.111 14.194 1.00 2.36 O ATOM 718 OD2 ASP A 49 -3.643 0.623 16.337 1.00 2.24 O ATOM 0 H ASP A 49 -5.493 0.224 12.031 1.00 0.45 H new ATOM 0 HA ASP A 49 -4.807 -1.785 14.112 1.00 0.65 H new ATOM 0 HB2 ASP A 49 -6.024 0.952 14.506 1.00 0.80 H new ATOM 0 HB3 ASP A 49 -5.831 -0.277 15.741 1.00 0.80 H new ATOM 723 N ASN A 50 -6.965 -2.511 12.632 1.00 0.62 N ATOM 724 CA ASN A 50 -8.200 -3.260 12.395 1.00 0.63 C ATOM 725 C ASN A 50 -7.873 -4.533 11.620 1.00 0.75 C ATOM 726 O ASN A 50 -8.180 -5.630 12.072 1.00 1.82 O ATOM 727 CB ASN A 50 -9.214 -2.420 11.603 1.00 0.70 C ATOM 728 CG ASN A 50 -10.484 -3.210 11.287 1.00 1.77 C ATOM 729 OD1 ASN A 50 -11.477 -3.100 11.997 1.00 2.29 O ATOM 730 ND2 ASN A 50 -10.486 -3.997 10.213 1.00 2.63 N ATOM 0 H ASN A 50 -6.188 -2.825 12.051 1.00 0.62 H new ATOM 0 HA ASN A 50 -8.645 -3.510 13.358 1.00 0.63 H new ATOM 0 HB2 ASN A 50 -9.473 -1.529 12.175 1.00 0.70 H new ATOM 0 HB3 ASN A 50 -8.757 -2.080 10.674 1.00 0.70 H new ATOM 0 HD21 ASN A 50 -11.325 -4.523 9.968 1.00 2.63 H new ATOM 0 HD22 ASN A 50 -9.649 -4.074 9.636 1.00 2.63 H new ATOM 737 N ASP A 51 -7.264 -4.314 10.448 1.00 0.47 N ATOM 738 CA ASP A 51 -6.910 -5.220 9.357 1.00 0.46 C ATOM 739 C ASP A 51 -7.629 -4.731 8.110 1.00 0.44 C ATOM 740 O ASP A 51 -8.856 -4.645 8.080 1.00 0.84 O ATOM 741 CB ASP A 51 -7.253 -6.691 9.567 1.00 0.70 C ATOM 742 CG ASP A 51 -6.675 -7.585 8.460 1.00 1.04 C ATOM 743 OD1 ASP A 51 -6.273 -7.058 7.394 1.00 2.11 O ATOM 744 OD2 ASP A 51 -6.582 -8.809 8.704 1.00 1.65 O ATOM 0 H ASP A 51 -6.970 -3.365 10.216 1.00 0.47 H new ATOM 0 HA ASP A 51 -5.823 -5.193 9.283 1.00 0.46 H new ATOM 0 HB2 ASP A 51 -6.869 -7.018 10.533 1.00 0.70 H new ATOM 0 HB3 ASP A 51 -8.336 -6.809 9.598 1.00 0.70 H new ATOM 749 N ILE A 52 -6.852 -4.371 7.102 1.00 0.36 N ATOM 750 CA ILE A 52 -7.316 -4.013 5.785 1.00 0.35 C ATOM 751 C ILE A 52 -6.317 -4.528 4.760 1.00 0.37 C ATOM 752 O ILE A 52 -6.305 -4.018 3.648 1.00 0.27 O ATOM 753 CB ILE A 52 -7.431 -2.482 5.691 1.00 0.37 C ATOM 754 CG1 ILE A 52 -6.284 -1.751 6.407 1.00 0.41 C ATOM 755 CG2 ILE A 52 -8.751 -1.989 6.253 1.00 0.42 C ATOM 756 CD1 ILE A 52 -5.043 -1.685 5.537 1.00 0.40 C ATOM 0 H ILE A 52 -5.837 -4.320 7.190 1.00 0.36 H new ATOM 0 HA ILE A 52 -8.294 -4.455 5.592 1.00 0.35 H new ATOM 0 HB ILE A 52 -7.373 -2.251 4.627 1.00 0.37 H new ATOM 0 HG12 ILE A 52 -6.601 -0.742 6.669 1.00 0.41 H new ATOM 0 HG13 ILE A 52 -6.050 -2.264 7.340 1.00 0.41 H new ATOM 0 HG21 ILE A 52 -8.799 -0.903 6.171 1.00 0.42 H new ATOM 0 HG22 ILE A 52 -9.574 -2.432 5.692 1.00 0.42 H new ATOM 0 HG23 ILE A 52 -8.831 -2.277 7.301 1.00 0.42 H new ATOM 0 HD11 ILE A 52 -4.251 -1.162 6.072 1.00 0.40 H new ATOM 0 HD12 ILE A 52 -4.713 -2.696 5.297 1.00 0.40 H new ATOM 0 HD13 ILE A 52 -5.273 -1.150 4.616 1.00 0.40 H new ATOM 768 N ARG A 53 -5.431 -5.472 5.097 1.00 0.62 N ATOM 769 CA ARG A 53 -4.291 -5.678 4.192 1.00 0.48 C ATOM 770 C ARG A 53 -4.811 -6.178 2.860 1.00 0.38 C ATOM 771 O ARG A 53 -4.521 -5.600 1.823 1.00 0.45 O ATOM 772 CB ARG A 53 -3.206 -6.631 4.678 1.00 0.54 C ATOM 773 CG ARG A 53 -3.090 -6.736 6.185 1.00 0.51 C ATOM 774 CD ARG A 53 -2.036 -7.801 6.500 1.00 0.88 C ATOM 775 NE ARG A 53 -2.460 -8.597 7.659 1.00 1.34 N ATOM 776 CZ ARG A 53 -3.584 -9.332 7.706 1.00 1.75 C ATOM 777 NH1 ARG A 53 -4.187 -9.699 6.572 1.00 2.88 N ATOM 778 NH2 ARG A 53 -4.131 -9.656 8.877 1.00 2.10 N ATOM 0 H ARG A 53 -5.469 -6.067 5.925 1.00 0.62 H new ATOM 0 HA ARG A 53 -3.805 -4.704 4.126 1.00 0.48 H new ATOM 0 HB2 ARG A 53 -3.403 -7.623 4.272 1.00 0.54 H new ATOM 0 HB3 ARG A 53 -2.247 -6.306 4.274 1.00 0.54 H new ATOM 0 HG2 ARG A 53 -2.803 -5.776 6.614 1.00 0.51 H new ATOM 0 HG3 ARG A 53 -4.050 -7.007 6.624 1.00 0.51 H new ATOM 0 HD2 ARG A 53 -1.892 -8.449 5.636 1.00 0.88 H new ATOM 0 HD3 ARG A 53 -1.077 -7.326 6.705 1.00 0.88 H new ATOM 0 HE ARG A 53 -1.861 -8.592 8.484 1.00 1.34 H new ATOM 0 HH11 ARG A 53 -3.794 -9.421 5.673 1.00 2.88 H new ATOM 0 HH12 ARG A 53 -5.040 -10.257 6.606 1.00 2.88 H new ATOM 0 HH21 ARG A 53 -3.696 -9.346 9.746 1.00 2.10 H new ATOM 0 HH22 ARG A 53 -4.984 -10.214 8.904 1.00 2.10 H new ATOM 792 N ALA A 54 -5.658 -7.206 2.927 1.00 0.42 N ATOM 793 CA ALA A 54 -6.324 -7.760 1.766 1.00 0.43 C ATOM 794 C ALA A 54 -7.059 -6.657 0.988 1.00 0.37 C ATOM 795 O ALA A 54 -7.045 -6.628 -0.242 1.00 0.52 O ATOM 796 CB ALA A 54 -7.237 -8.896 2.207 1.00 0.63 C ATOM 0 H ALA A 54 -5.898 -7.676 3.800 1.00 0.42 H new ATOM 0 HA ALA A 54 -5.593 -8.179 1.074 1.00 0.43 H new ATOM 0 HB1 ALA A 54 -7.741 -9.317 1.337 1.00 0.63 H new ATOM 0 HB2 ALA A 54 -6.645 -9.671 2.693 1.00 0.63 H new ATOM 0 HB3 ALA A 54 -7.980 -8.515 2.907 1.00 0.63 H new ATOM 802 N GLN A 55 -7.659 -5.713 1.719 1.00 0.32 N ATOM 803 CA GLN A 55 -8.235 -4.505 1.151 1.00 0.28 C ATOM 804 C GLN A 55 -7.184 -3.702 0.375 1.00 0.26 C ATOM 805 O GLN A 55 -7.416 -3.332 -0.772 1.00 0.29 O ATOM 806 CB GLN A 55 -8.926 -3.668 2.241 1.00 0.30 C ATOM 807 CG GLN A 55 -10.449 -3.608 2.085 1.00 0.91 C ATOM 808 CD GLN A 55 -11.108 -4.923 2.484 1.00 1.63 C ATOM 809 OE1 GLN A 55 -11.556 -5.684 1.634 1.00 3.17 O ATOM 810 NE2 GLN A 55 -11.175 -5.197 3.784 1.00 1.38 N ATOM 0 H GLN A 55 -7.756 -5.773 2.733 1.00 0.32 H new ATOM 0 HA GLN A 55 -9.002 -4.792 0.432 1.00 0.28 H new ATOM 0 HB2 GLN A 55 -8.684 -4.086 3.218 1.00 0.30 H new ATOM 0 HB3 GLN A 55 -8.525 -2.655 2.220 1.00 0.30 H new ATOM 0 HG2 GLN A 55 -10.846 -2.800 2.700 1.00 0.91 H new ATOM 0 HG3 GLN A 55 -10.700 -3.374 1.050 1.00 0.91 H new ATOM 0 HE21 GLN A 55 -10.792 -4.540 4.464 1.00 1.38 H new ATOM 0 HE22 GLN A 55 -11.610 -6.064 4.101 1.00 1.38 H new ATOM 819 N VAL A 56 -6.031 -3.434 0.988 1.00 0.23 N ATOM 820 CA VAL A 56 -4.947 -2.680 0.382 1.00 0.21 C ATOM 821 C VAL A 56 -4.488 -3.362 -0.899 1.00 0.19 C ATOM 822 O VAL A 56 -4.499 -2.751 -1.964 1.00 0.24 O ATOM 823 CB VAL A 56 -3.773 -2.510 1.338 1.00 0.27 C ATOM 824 CG1 VAL A 56 -2.565 -1.906 0.618 1.00 0.28 C ATOM 825 CG2 VAL A 56 -4.188 -1.593 2.474 1.00 0.38 C ATOM 0 H VAL A 56 -5.826 -3.743 1.938 1.00 0.23 H new ATOM 0 HA VAL A 56 -5.326 -1.686 0.146 1.00 0.21 H new ATOM 0 HB VAL A 56 -3.492 -3.490 1.724 1.00 0.27 H new ATOM 0 HG11 VAL A 56 -1.740 -1.795 1.322 1.00 0.28 H new ATOM 0 HG12 VAL A 56 -2.261 -2.563 -0.196 1.00 0.28 H new ATOM 0 HG13 VAL A 56 -2.833 -0.929 0.215 1.00 0.28 H new ATOM 0 HG21 VAL A 56 -3.353 -1.466 3.163 1.00 0.38 H new ATOM 0 HG22 VAL A 56 -4.477 -0.622 2.071 1.00 0.38 H new ATOM 0 HG23 VAL A 56 -5.033 -2.031 3.005 1.00 0.38 H new ATOM 835 N GLU A 57 -4.067 -4.624 -0.800 1.00 0.20 N ATOM 836 CA GLU A 57 -3.586 -5.362 -1.955 1.00 0.26 C ATOM 837 C GLU A 57 -4.643 -5.408 -3.053 1.00 0.28 C ATOM 838 O GLU A 57 -4.333 -5.124 -4.211 1.00 0.29 O ATOM 839 CB GLU A 57 -3.020 -6.741 -1.587 1.00 0.36 C ATOM 840 CG GLU A 57 -3.808 -7.596 -0.602 1.00 0.79 C ATOM 841 CD GLU A 57 -2.908 -8.372 0.364 1.00 2.12 C ATOM 842 OE1 GLU A 57 -2.182 -7.721 1.152 1.00 3.65 O ATOM 843 OE2 GLU A 57 -2.973 -9.617 0.303 1.00 2.58 O ATOM 0 H GLU A 57 -4.052 -5.152 0.073 1.00 0.20 H new ATOM 0 HA GLU A 57 -2.735 -4.817 -2.363 1.00 0.26 H new ATOM 0 HB2 GLU A 57 -2.906 -7.312 -2.508 1.00 0.36 H new ATOM 0 HB3 GLU A 57 -2.021 -6.594 -1.177 1.00 0.36 H new ATOM 0 HG2 GLU A 57 -4.481 -6.957 -0.030 1.00 0.79 H new ATOM 0 HG3 GLU A 57 -4.430 -8.299 -1.155 1.00 0.79 H new ATOM 850 N SER A 58 -5.901 -5.685 -2.692 1.00 0.32 N ATOM 851 CA SER A 58 -6.998 -5.543 -3.633 1.00 0.37 C ATOM 852 C SER A 58 -6.958 -4.146 -4.262 1.00 0.34 C ATOM 853 O SER A 58 -7.004 -4.021 -5.479 1.00 0.40 O ATOM 854 CB SER A 58 -8.353 -5.825 -2.965 1.00 0.49 C ATOM 855 OG SER A 58 -9.361 -6.010 -3.948 1.00 1.06 O ATOM 0 H SER A 58 -6.175 -6.005 -1.763 1.00 0.32 H new ATOM 0 HA SER A 58 -6.880 -6.284 -4.424 1.00 0.37 H new ATOM 0 HB2 SER A 58 -8.279 -6.714 -2.339 1.00 0.49 H new ATOM 0 HB3 SER A 58 -8.622 -4.996 -2.310 1.00 0.49 H new ATOM 0 HG SER A 58 -10.043 -6.625 -3.605 1.00 1.06 H new ATOM 861 N ALA A 59 -6.858 -3.093 -3.451 1.00 0.33 N ATOM 862 CA ALA A 59 -6.971 -1.715 -3.924 1.00 0.36 C ATOM 863 C ALA A 59 -5.869 -1.404 -4.936 1.00 0.31 C ATOM 864 O ALA A 59 -6.145 -0.926 -6.034 1.00 0.33 O ATOM 865 CB ALA A 59 -6.951 -0.728 -2.753 1.00 0.39 C ATOM 0 H ALA A 59 -6.696 -3.172 -2.447 1.00 0.33 H new ATOM 0 HA ALA A 59 -7.931 -1.603 -4.428 1.00 0.36 H new ATOM 0 HB1 ALA A 59 -7.037 0.290 -3.134 1.00 0.39 H new ATOM 0 HB2 ALA A 59 -7.787 -0.938 -2.086 1.00 0.39 H new ATOM 0 HB3 ALA A 59 -6.015 -0.833 -2.205 1.00 0.39 H new ATOM 871 N LEU A 60 -4.622 -1.708 -4.576 1.00 0.26 N ATOM 872 CA LEU A 60 -3.475 -1.606 -5.465 1.00 0.20 C ATOM 873 C LEU A 60 -3.731 -2.389 -6.755 1.00 0.24 C ATOM 874 O LEU A 60 -3.489 -1.891 -7.853 1.00 0.26 O ATOM 875 CB LEU A 60 -2.216 -2.110 -4.741 1.00 0.18 C ATOM 876 CG LEU A 60 -1.423 -0.946 -4.123 1.00 0.28 C ATOM 877 CD1 LEU A 60 -2.216 -0.266 -3.003 1.00 0.39 C ATOM 878 CD2 LEU A 60 -0.080 -1.378 -3.534 1.00 0.46 C ATOM 0 H LEU A 60 -4.381 -2.037 -3.641 1.00 0.26 H new ATOM 0 HA LEU A 60 -3.318 -0.563 -5.739 1.00 0.20 H new ATOM 0 HB2 LEU A 60 -2.501 -2.814 -3.959 1.00 0.18 H new ATOM 0 HB3 LEU A 60 -1.583 -2.652 -5.443 1.00 0.18 H new ATOM 0 HG LEU A 60 -1.244 -0.258 -4.949 1.00 0.28 H new ATOM 0 HD11 LEU A 60 -1.629 0.552 -2.586 1.00 0.39 H new ATOM 0 HD12 LEU A 60 -3.150 0.126 -3.405 1.00 0.39 H new ATOM 0 HD13 LEU A 60 -2.434 -0.992 -2.219 1.00 0.39 H new ATOM 0 HD21 LEU A 60 0.429 -0.510 -3.114 1.00 0.46 H new ATOM 0 HD22 LEU A 60 -0.247 -2.115 -2.749 1.00 0.46 H new ATOM 0 HD23 LEU A 60 0.537 -1.817 -4.318 1.00 0.46 H new ATOM 890 N GLN A 61 -4.227 -3.619 -6.634 1.00 0.30 N ATOM 891 CA GLN A 61 -4.482 -4.466 -7.781 1.00 0.37 C ATOM 892 C GLN A 61 -5.569 -3.873 -8.686 1.00 0.42 C ATOM 893 O GLN A 61 -5.420 -3.888 -9.905 1.00 0.46 O ATOM 894 CB GLN A 61 -4.780 -5.880 -7.280 1.00 0.38 C ATOM 895 CG GLN A 61 -4.899 -6.873 -8.431 1.00 0.54 C ATOM 896 CD GLN A 61 -4.795 -8.303 -7.919 1.00 1.02 C ATOM 897 OE1 GLN A 61 -5.796 -9.000 -7.785 1.00 1.47 O ATOM 898 NE2 GLN A 61 -3.578 -8.747 -7.614 1.00 1.32 N ATOM 0 H GLN A 61 -4.460 -4.049 -5.739 1.00 0.30 H new ATOM 0 HA GLN A 61 -3.602 -4.523 -8.421 1.00 0.37 H new ATOM 0 HB2 GLN A 61 -3.988 -6.201 -6.603 1.00 0.38 H new ATOM 0 HB3 GLN A 61 -5.707 -5.875 -6.706 1.00 0.38 H new ATOM 0 HG2 GLN A 61 -5.851 -6.733 -8.942 1.00 0.54 H new ATOM 0 HG3 GLN A 61 -4.113 -6.685 -9.163 1.00 0.54 H new ATOM 0 HE21 GLN A 61 -2.768 -8.140 -7.738 1.00 1.32 H new ATOM 0 HE22 GLN A 61 -3.456 -9.694 -7.256 1.00 1.32 H new ATOM 907 N LYS A 62 -6.640 -3.317 -8.107 1.00 0.44 N ATOM 908 CA LYS A 62 -7.668 -2.604 -8.865 1.00 0.51 C ATOM 909 C LYS A 62 -7.047 -1.388 -9.561 1.00 0.48 C ATOM 910 O LYS A 62 -7.297 -1.155 -10.740 1.00 0.54 O ATOM 911 CB LYS A 62 -8.838 -2.158 -7.966 1.00 0.67 C ATOM 912 CG LYS A 62 -9.991 -3.169 -7.849 1.00 0.93 C ATOM 913 CD LYS A 62 -9.612 -4.391 -7.008 1.00 1.58 C ATOM 914 CE LYS A 62 -10.799 -5.319 -6.716 1.00 2.28 C ATOM 915 NZ LYS A 62 -11.403 -5.028 -5.398 1.00 2.76 N ATOM 0 H LYS A 62 -6.816 -3.350 -7.103 1.00 0.44 H new ATOM 0 HA LYS A 62 -8.070 -3.290 -9.611 1.00 0.51 H new ATOM 0 HB2 LYS A 62 -8.452 -1.954 -6.968 1.00 0.67 H new ATOM 0 HB3 LYS A 62 -9.236 -1.219 -8.352 1.00 0.67 H new ATOM 0 HG2 LYS A 62 -10.857 -2.679 -7.403 1.00 0.93 H new ATOM 0 HG3 LYS A 62 -10.287 -3.495 -8.846 1.00 0.93 H new ATOM 0 HD2 LYS A 62 -8.838 -4.955 -7.528 1.00 1.58 H new ATOM 0 HD3 LYS A 62 -9.182 -4.055 -6.065 1.00 1.58 H new ATOM 0 HE2 LYS A 62 -11.552 -5.205 -7.496 1.00 2.28 H new ATOM 0 HE3 LYS A 62 -10.466 -6.357 -6.744 1.00 2.28 H new ATOM 0 HZ1 LYS A 62 -12.243 -5.626 -5.261 1.00 2.76 H new ATOM 0 HZ2 LYS A 62 -10.711 -5.226 -4.648 1.00 2.76 H new ATOM 0 HZ3 LYS A 62 -11.681 -4.027 -5.357 1.00 2.76 H new ATOM 929 N ALA A 63 -6.261 -0.598 -8.822 1.00 0.43 N ATOM 930 CA ALA A 63 -5.593 0.582 -9.354 1.00 0.44 C ATOM 931 C ALA A 63 -4.669 0.212 -10.518 1.00 0.42 C ATOM 932 O ALA A 63 -4.564 0.967 -11.482 1.00 0.49 O ATOM 933 CB ALA A 63 -4.836 1.303 -8.235 1.00 0.44 C ATOM 0 H ALA A 63 -6.073 -0.765 -7.833 1.00 0.43 H new ATOM 0 HA ALA A 63 -6.345 1.265 -9.749 1.00 0.44 H new ATOM 0 HB1 ALA A 63 -4.339 2.184 -8.641 1.00 0.44 H new ATOM 0 HB2 ALA A 63 -5.538 1.607 -7.459 1.00 0.44 H new ATOM 0 HB3 ALA A 63 -4.091 0.631 -7.808 1.00 0.44 H new ATOM 939 N GLY A 64 -4.023 -0.954 -10.427 1.00 0.37 N ATOM 940 CA GLY A 64 -3.302 -1.587 -11.524 1.00 0.41 C ATOM 941 C GLY A 64 -1.843 -1.862 -11.173 1.00 0.41 C ATOM 942 O GLY A 64 -0.976 -1.764 -12.038 1.00 0.61 O ATOM 0 H GLY A 64 -3.989 -1.495 -9.563 1.00 0.37 H new ATOM 0 HA2 GLY A 64 -3.793 -2.524 -11.787 1.00 0.41 H new ATOM 0 HA3 GLY A 64 -3.347 -0.946 -12.404 1.00 0.41 H new ATOM 946 N TYR A 65 -1.566 -2.217 -9.916 1.00 0.26 N ATOM 947 CA TYR A 65 -0.241 -2.601 -9.454 1.00 0.26 C ATOM 948 C TYR A 65 -0.170 -4.112 -9.246 1.00 0.32 C ATOM 949 O TYR A 65 -1.191 -4.790 -9.148 1.00 0.55 O ATOM 950 CB TYR A 65 0.063 -1.861 -8.152 1.00 0.25 C ATOM 951 CG TYR A 65 0.249 -0.368 -8.324 1.00 0.28 C ATOM 952 CD1 TYR A 65 1.481 0.136 -8.780 1.00 1.82 C ATOM 953 CD2 TYR A 65 -0.819 0.511 -8.077 1.00 1.62 C ATOM 954 CE1 TYR A 65 1.654 1.520 -8.950 1.00 1.93 C ATOM 955 CE2 TYR A 65 -0.648 1.894 -8.253 1.00 1.56 C ATOM 956 CZ TYR A 65 0.596 2.399 -8.667 1.00 0.58 C ATOM 957 OH TYR A 65 0.797 3.743 -8.754 1.00 0.80 O ATOM 0 H TYR A 65 -2.273 -2.244 -9.182 1.00 0.26 H new ATOM 0 HA TYR A 65 0.503 -2.331 -10.204 1.00 0.26 H new ATOM 0 HB2 TYR A 65 -0.750 -2.037 -7.447 1.00 0.25 H new ATOM 0 HB3 TYR A 65 0.966 -2.281 -7.709 1.00 0.25 H new ATOM 0 HD1 TYR A 65 2.294 -0.541 -8.999 1.00 1.82 H new ATOM 0 HD2 TYR A 65 -1.773 0.123 -7.751 1.00 1.62 H new ATOM 0 HE1 TYR A 65 2.600 1.908 -9.298 1.00 1.93 H new ATOM 0 HE2 TYR A 65 -1.472 2.568 -8.070 1.00 1.56 H new ATOM 0 HH TYR A 65 -0.033 4.213 -8.528 1.00 0.80 H new ATOM 967 N SER A 66 1.056 -4.630 -9.149 1.00 0.35 N ATOM 968 CA SER A 66 1.353 -6.027 -8.888 1.00 0.39 C ATOM 969 C SER A 66 2.201 -6.077 -7.621 1.00 0.43 C ATOM 970 O SER A 66 3.430 -6.154 -7.671 1.00 0.71 O ATOM 971 CB SER A 66 2.050 -6.641 -10.108 1.00 0.53 C ATOM 972 OG SER A 66 2.112 -8.048 -9.982 1.00 2.12 O ATOM 0 H SER A 66 1.896 -4.061 -9.255 1.00 0.35 H new ATOM 0 HA SER A 66 0.452 -6.618 -8.726 1.00 0.39 H new ATOM 0 HB2 SER A 66 1.510 -6.374 -11.016 1.00 0.53 H new ATOM 0 HB3 SER A 66 3.056 -6.233 -10.204 1.00 0.53 H new ATOM 0 HG SER A 66 2.558 -8.427 -10.768 1.00 2.12 H new ATOM 978 N LEU A 67 1.521 -5.956 -6.480 1.00 0.29 N ATOM 979 CA LEU A 67 2.137 -6.133 -5.177 1.00 0.30 C ATOM 980 C LEU A 67 2.215 -7.584 -4.728 1.00 0.32 C ATOM 981 O LEU A 67 1.590 -8.467 -5.313 1.00 0.37 O ATOM 982 CB LEU A 67 1.590 -5.196 -4.133 1.00 0.33 C ATOM 983 CG LEU A 67 0.419 -5.749 -3.359 1.00 0.53 C ATOM 984 CD1 LEU A 67 0.036 -4.568 -2.493 1.00 1.48 C ATOM 985 CD2 LEU A 67 -0.720 -6.150 -4.285 1.00 1.77 C ATOM 0 H LEU A 67 0.527 -5.732 -6.440 1.00 0.29 H new ATOM 0 HA LEU A 67 3.178 -5.836 -5.306 1.00 0.30 H new ATOM 0 HB2 LEU A 67 2.387 -4.944 -3.434 1.00 0.33 H new ATOM 0 HB3 LEU A 67 1.286 -4.268 -4.617 1.00 0.33 H new ATOM 0 HG LEU A 67 0.650 -6.654 -2.796 1.00 0.53 H new ATOM 0 HD11 LEU A 67 -0.817 -4.836 -1.869 1.00 1.48 H new ATOM 0 HD12 LEU A 67 0.879 -4.294 -1.858 1.00 1.48 H new ATOM 0 HD13 LEU A 67 -0.230 -3.723 -3.128 1.00 1.48 H new ATOM 0 HD21 LEU A 67 -1.547 -6.544 -3.695 1.00 1.77 H new ATOM 0 HD22 LEU A 67 -1.057 -5.278 -4.846 1.00 1.77 H new ATOM 0 HD23 LEU A 67 -0.372 -6.915 -4.979 1.00 1.77 H new ATOM 997 N ARG A 68 2.942 -7.806 -3.637 1.00 0.34 N ATOM 998 CA ARG A 68 2.858 -9.022 -2.865 1.00 0.38 C ATOM 999 C ARG A 68 3.210 -8.686 -1.420 1.00 0.41 C ATOM 1000 O ARG A 68 3.994 -7.769 -1.181 1.00 0.44 O ATOM 1001 CB ARG A 68 3.770 -10.091 -3.475 1.00 0.44 C ATOM 1002 CG ARG A 68 3.660 -11.390 -2.674 1.00 0.60 C ATOM 1003 CD ARG A 68 3.978 -12.613 -3.540 1.00 1.22 C ATOM 1004 NE ARG A 68 3.854 -13.852 -2.754 1.00 1.87 N ATOM 1005 CZ ARG A 68 3.683 -15.084 -3.264 1.00 2.48 C ATOM 1006 NH1 ARG A 68 3.638 -15.263 -4.590 1.00 2.85 N ATOM 1007 NH2 ARG A 68 3.559 -16.135 -2.444 1.00 3.45 N ATOM 0 H ARG A 68 3.612 -7.132 -3.267 1.00 0.34 H new ATOM 0 HA ARG A 68 1.851 -9.438 -2.881 1.00 0.38 H new ATOM 0 HB2 ARG A 68 3.491 -10.269 -4.514 1.00 0.44 H new ATOM 0 HB3 ARG A 68 4.803 -9.742 -3.478 1.00 0.44 H new ATOM 0 HG2 ARG A 68 4.345 -11.355 -1.827 1.00 0.60 H new ATOM 0 HG3 ARG A 68 2.653 -11.483 -2.267 1.00 0.60 H new ATOM 0 HD2 ARG A 68 3.300 -12.648 -4.393 1.00 1.22 H new ATOM 0 HD3 ARG A 68 4.989 -12.529 -3.940 1.00 1.22 H new ATOM 0 HE ARG A 68 3.902 -13.769 -1.739 1.00 1.87 H new ATOM 0 HH11 ARG A 68 3.734 -14.463 -5.216 1.00 2.85 H new ATOM 0 HH12 ARG A 68 3.508 -16.199 -4.974 1.00 2.85 H new ATOM 0 HH21 ARG A 68 3.594 -16.000 -1.434 1.00 3.45 H new ATOM 0 HH22 ARG A 68 3.429 -17.070 -2.830 1.00 3.45 H new ATOM 1021 N ASP A 69 2.595 -9.409 -0.483 1.00 0.49 N ATOM 1022 CA ASP A 69 2.830 -9.327 0.949 1.00 0.62 C ATOM 1023 C ASP A 69 4.321 -9.425 1.292 1.00 0.68 C ATOM 1024 O ASP A 69 5.049 -10.214 0.687 1.00 0.94 O ATOM 1025 CB ASP A 69 2.013 -10.439 1.619 1.00 0.80 C ATOM 1026 CG ASP A 69 2.346 -10.560 3.095 1.00 1.71 C ATOM 1027 OD1 ASP A 69 3.306 -11.305 3.388 1.00 2.60 O ATOM 1028 OD2 ASP A 69 1.672 -9.886 3.900 1.00 2.75 O ATOM 0 H ASP A 69 1.884 -10.101 -0.720 1.00 0.49 H new ATOM 0 HA ASP A 69 2.510 -8.354 1.323 1.00 0.62 H new ATOM 0 HB2 ASP A 69 0.949 -10.233 1.500 1.00 0.80 H new ATOM 0 HB3 ASP A 69 2.211 -11.388 1.121 1.00 0.80 H new ATOM 1033 N GLU A 70 4.748 -8.610 2.261 1.00 0.61 N ATOM 1034 CA GLU A 70 6.033 -8.707 2.933 1.00 0.66 C ATOM 1035 C GLU A 70 5.798 -8.835 4.436 1.00 0.70 C ATOM 1036 O GLU A 70 6.357 -8.078 5.237 1.00 0.75 O ATOM 1037 CB GLU A 70 6.854 -7.450 2.663 1.00 0.71 C ATOM 1038 CG GLU A 70 7.476 -7.420 1.278 1.00 1.03 C ATOM 1039 CD GLU A 70 8.348 -6.179 1.173 1.00 1.29 C ATOM 1040 OE1 GLU A 70 7.877 -5.122 1.655 1.00 2.35 O ATOM 1041 OE2 GLU A 70 9.481 -6.334 0.669 1.00 1.62 O ATOM 0 H GLU A 70 4.180 -7.836 2.607 1.00 0.61 H new ATOM 0 HA GLU A 70 6.572 -9.578 2.561 1.00 0.66 H new ATOM 0 HB2 GLU A 70 6.215 -6.575 2.785 1.00 0.71 H new ATOM 0 HB3 GLU A 70 7.645 -7.374 3.410 1.00 0.71 H new ATOM 0 HG2 GLU A 70 8.071 -8.318 1.110 1.00 1.03 H new ATOM 0 HG3 GLU A 70 6.699 -7.404 0.513 1.00 1.03 H new ATOM 1048 N GLN A 71 5.041 -9.858 4.818 1.00 0.83 N ATOM 1049 CA GLN A 71 4.799 -10.222 6.197 1.00 0.93 C ATOM 1050 C GLN A 71 4.112 -9.079 6.972 1.00 0.47 C ATOM 1051 O GLN A 71 3.796 -8.008 6.446 1.00 1.05 O ATOM 1052 CB GLN A 71 6.107 -10.725 6.850 1.00 1.71 C ATOM 1053 CG GLN A 71 6.686 -12.001 6.204 1.00 2.28 C ATOM 1054 CD GLN A 71 7.258 -11.850 4.792 1.00 3.26 C ATOM 1055 OE1 GLN A 71 8.039 -10.804 4.529 1.00 4.25 O flip ATOM 1056 NE2 GLN A 71 7.031 -12.695 3.933 1.00 4.33 N flip ATOM 0 H GLN A 71 4.568 -10.470 4.153 1.00 0.83 H new ATOM 0 HA GLN A 71 4.093 -11.052 6.232 1.00 0.93 H new ATOM 0 HB2 GLN A 71 6.854 -9.933 6.797 1.00 1.71 H new ATOM 0 HB3 GLN A 71 5.922 -10.918 7.907 1.00 1.71 H new ATOM 0 HG2 GLN A 71 7.474 -12.385 6.852 1.00 2.28 H new ATOM 0 HG3 GLN A 71 5.900 -12.756 6.175 1.00 2.28 H new ATOM 0 HE21 GLN A 71 6.431 -13.492 4.147 1.00 4.33 H new ATOM 0 HE22 GLN A 71 7.442 -12.601 3.004 1.00 4.33 H new ATOM 1065 N ALA A 72 3.876 -9.325 8.259 1.00 0.70 N ATOM 1066 CA ALA A 72 3.354 -8.400 9.230 1.00 1.12 C ATOM 1067 C ALA A 72 4.433 -8.394 10.297 1.00 1.05 C ATOM 1068 O ALA A 72 4.809 -9.458 10.784 1.00 1.70 O ATOM 1069 CB ALA A 72 2.024 -8.932 9.768 1.00 1.87 C ATOM 0 H ALA A 72 4.061 -10.242 8.666 1.00 0.70 H new ATOM 0 HA ALA A 72 3.147 -7.401 8.845 1.00 1.12 H new ATOM 0 HB1 ALA A 72 1.624 -8.235 10.504 1.00 1.87 H new ATOM 0 HB2 ALA A 72 1.315 -9.038 8.946 1.00 1.87 H new ATOM 0 HB3 ALA A 72 2.184 -9.903 10.237 1.00 1.87 H new ATOM 1075 N ALA A 73 5.020 -7.231 10.564 1.00 1.12 N ATOM 1076 CA ALA A 73 6.087 -7.152 11.554 1.00 1.54 C ATOM 1077 C ALA A 73 5.537 -7.445 12.950 1.00 2.74 C ATOM 1078 O ALA A 73 6.136 -8.225 13.688 1.00 3.49 O ATOM 1079 CB ALA A 73 6.769 -5.789 11.504 1.00 2.15 C ATOM 0 H ALA A 73 4.780 -6.346 10.118 1.00 1.12 H new ATOM 0 HA ALA A 73 6.838 -7.907 11.320 1.00 1.54 H new ATOM 0 HB1 ALA A 73 7.562 -5.751 12.251 1.00 2.15 H new ATOM 0 HB2 ALA A 73 7.196 -5.632 10.513 1.00 2.15 H new ATOM 0 HB3 ALA A 73 6.037 -5.008 11.712 1.00 2.15 H new ATOM 1085 N GLU A 74 4.398 -6.819 13.270 1.00 4.23 N ATOM 1086 CA GLU A 74 3.754 -6.886 14.575 1.00 6.21 C ATOM 1087 C GLU A 74 4.741 -6.476 15.678 1.00 6.58 C ATOM 1088 O GLU A 74 4.707 -7.096 16.765 1.00 7.47 O ATOM 1089 CB GLU A 74 3.090 -8.263 14.769 1.00 7.20 C ATOM 1090 CG GLU A 74 1.943 -8.461 13.762 1.00 8.28 C ATOM 1091 CD GLU A 74 1.372 -9.874 13.778 1.00 9.51 C ATOM 1092 OE1 GLU A 74 0.788 -10.240 14.820 1.00 10.61 O ATOM 1093 OE2 GLU A 74 1.495 -10.548 12.733 1.00 9.74 O ATOM 1094 OXT GLU A 74 5.494 -5.509 15.421 1.00 6.64 O ATOM 0 H GLU A 74 3.889 -6.237 12.605 1.00 4.23 H new ATOM 0 HA GLU A 74 2.940 -6.163 14.639 1.00 6.21 H new ATOM 0 HB2 GLU A 74 3.832 -9.051 14.642 1.00 7.20 H new ATOM 0 HB3 GLU A 74 2.706 -8.347 15.786 1.00 7.20 H new ATOM 0 HG2 GLU A 74 1.146 -7.751 13.983 1.00 8.28 H new ATOM 0 HG3 GLU A 74 2.304 -8.233 12.759 1.00 8.28 H new TER 1101 GLU A 74 HETATM 1102 ZN ZN A 75 4.725 6.253 -12.441 1.00 0.73 ZN