USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 CYS SG : rot 128:sc= -2.34! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.66) USER MOD Single : A 25 MET CE :methyl -114:sc= -0.173 (180deg=-1.79!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 33:sc= 0.045 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc=-0.00595 K(o=-0.006,f=-0.63) USER MOD Single : A 50 THR OG1 : rot -15:sc= 0.74 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.815 USER MOD Single : A 59 CYS SG : rot 19:sc= 0.584 USER MOD Single : A 64 MET CE :methyl -130:sc= -0.0157 (180deg=-1.17) USER MOD Single : A 66 SER OG : rot 180:sc= -0.104 USER MOD Single : A 68 LYS NZ :NH3+ -167:sc= -0.0388 (180deg=-0.247) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -166:sc= -0.0549 (180deg=-0.317) USER MOD Single : A 73 SER OG : rot -32:sc= 1.13 USER MOD Single : A 83 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 17 -9.576 6.429 3.958 1.00 0.70 N ATOM 30 CA ILE A 17 -10.376 5.848 2.888 1.00 0.64 C ATOM 31 C ILE A 17 -10.898 4.480 3.308 1.00 0.57 C ATOM 32 O ILE A 17 -12.067 4.152 3.118 1.00 0.57 O ATOM 33 CB ILE A 17 -9.566 5.709 1.574 1.00 0.65 C ATOM 34 CG1 ILE A 17 -9.294 7.081 0.949 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.302 4.825 0.578 1.00 0.65 C ATOM 36 CD1 ILE A 17 -8.321 7.939 1.724 1.00 0.80 C ATOM 0 HA ILE A 17 -11.211 6.523 2.702 1.00 0.64 H new ATOM 0 HB ILE A 17 -8.612 5.244 1.821 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -8.908 6.937 -0.060 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.238 7.618 0.856 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -9.715 4.741 -0.337 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.446 3.834 1.008 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.272 5.266 0.348 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.187 8.891 1.211 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -8.712 8.118 2.726 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -7.361 7.427 1.795 1.00 0.80 H new ATOM 48 N CYS A 18 -10.015 3.706 3.918 1.00 0.55 N ATOM 49 CA CYS A 18 -10.333 2.365 4.369 1.00 0.51 C ATOM 50 C CYS A 18 -11.361 2.412 5.492 1.00 0.53 C ATOM 51 O CYS A 18 -12.326 1.647 5.511 1.00 0.51 O ATOM 52 CB CYS A 18 -9.045 1.699 4.851 1.00 0.52 C ATOM 53 SG CYS A 18 -7.723 1.715 3.621 1.00 1.35 S ATOM 0 H CYS A 18 -9.056 3.993 4.114 1.00 0.55 H new ATOM 0 HA CYS A 18 -10.762 1.790 3.548 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.699 2.205 5.752 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -9.260 0.667 5.128 1.00 0.52 H new ATOM 0 HG CYS A 18 -6.643 2.207 4.151 1.00 1.35 H new ATOM 59 N LEU A 19 -11.142 3.338 6.411 1.00 0.58 N ATOM 60 CA LEU A 19 -12.002 3.510 7.570 1.00 0.63 C ATOM 61 C LEU A 19 -13.404 3.922 7.157 1.00 0.63 C ATOM 62 O LEU A 19 -14.388 3.305 7.560 1.00 0.63 O ATOM 63 CB LEU A 19 -11.404 4.572 8.482 1.00 0.72 C ATOM 64 CG LEU A 19 -12.122 4.795 9.812 1.00 0.83 C ATOM 65 CD1 LEU A 19 -12.134 3.519 10.642 1.00 1.14 C ATOM 66 CD2 LEU A 19 -11.460 5.930 10.577 1.00 1.16 C ATOM 0 H LEU A 19 -10.361 3.993 6.374 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.071 2.558 8.096 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.369 4.302 8.692 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.383 5.518 7.940 1.00 0.72 H new ATOM 0 HG LEU A 19 -13.157 5.069 9.607 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -12.650 3.703 11.584 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -12.651 2.732 10.092 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -11.109 3.207 10.845 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -11.979 6.082 11.524 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.417 5.679 10.771 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -11.509 6.844 9.986 1.00 1.16 H new ATOM 78 N ARG A 20 -13.486 4.979 6.364 1.00 0.64 N ATOM 79 CA ARG A 20 -14.772 5.509 5.912 1.00 0.65 C ATOM 80 C ARG A 20 -15.564 4.460 5.135 1.00 0.58 C ATOM 81 O ARG A 20 -16.791 4.399 5.230 1.00 0.60 O ATOM 82 CB ARG A 20 -14.562 6.747 5.035 1.00 0.69 C ATOM 83 CG ARG A 20 -15.850 7.499 4.731 1.00 0.82 C ATOM 84 CD ARG A 20 -15.596 8.765 3.925 1.00 1.37 C ATOM 85 NE ARG A 20 -15.179 8.483 2.550 1.00 2.06 N ATOM 86 CZ ARG A 20 -15.192 9.388 1.567 1.00 2.90 C ATOM 87 NH1 ARG A 20 -15.553 10.639 1.815 1.00 3.23 N ATOM 88 NH2 ARG A 20 -14.835 9.043 0.337 1.00 3.84 N ATOM 0 H ARG A 20 -12.676 5.492 6.016 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.343 5.786 6.798 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -13.865 7.421 5.533 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.097 6.444 4.097 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -16.528 6.848 4.179 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.347 7.758 5.666 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -16.503 9.369 3.909 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -14.827 9.358 4.420 1.00 1.37 H new ATOM 0 HE ARG A 20 -14.860 7.540 2.329 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -15.822 10.914 2.759 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -15.561 11.326 1.061 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -14.549 8.084 0.139 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -14.846 9.737 -0.411 1.00 3.84 H new ATOM 102 N LYS A 21 -14.858 3.631 4.376 1.00 0.51 N ATOM 103 CA LYS A 21 -15.485 2.577 3.578 1.00 0.46 C ATOM 104 C LYS A 21 -15.962 1.413 4.444 1.00 0.45 C ATOM 105 O LYS A 21 -16.532 0.440 3.946 1.00 0.44 O ATOM 106 CB LYS A 21 -14.502 2.066 2.531 1.00 0.41 C ATOM 107 CG LYS A 21 -14.614 2.774 1.197 1.00 0.52 C ATOM 108 CD LYS A 21 -16.004 2.607 0.624 1.00 0.72 C ATOM 109 CE LYS A 21 -16.106 3.166 -0.781 1.00 0.72 C ATOM 110 NZ LYS A 21 -17.496 3.111 -1.299 1.00 1.10 N ATOM 0 H LYS A 21 -13.842 3.667 4.294 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.358 3.010 3.090 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.487 2.183 2.911 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -14.666 0.999 2.381 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.390 3.834 1.321 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.877 2.372 0.502 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.268 1.550 0.614 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -16.725 3.110 1.268 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.757 4.199 -0.787 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -15.449 2.603 -1.444 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -17.523 3.502 -2.262 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -17.821 2.123 -1.317 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -18.119 3.669 -0.681 1.00 1.10 H new ATOM 124 N ASN A 22 -15.709 1.541 5.735 1.00 0.48 N ATOM 125 CA ASN A 22 -16.094 0.547 6.735 1.00 0.50 C ATOM 126 C ASN A 22 -15.403 -0.788 6.461 1.00 0.42 C ATOM 127 O ASN A 22 -15.972 -1.866 6.643 1.00 0.49 O ATOM 128 CB ASN A 22 -17.619 0.391 6.787 1.00 0.59 C ATOM 129 CG ASN A 22 -18.098 -0.386 8.003 1.00 1.08 C ATOM 130 OD1 ASN A 22 -18.334 -1.593 7.938 1.00 1.55 O ATOM 131 ND2 ASN A 22 -18.237 0.301 9.126 1.00 1.92 N ATOM 0 H ASN A 22 -15.224 2.347 6.128 1.00 0.48 H new ATOM 0 HA ASN A 22 -15.765 0.896 7.714 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.079 1.379 6.790 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -17.957 -0.116 5.883 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -18.549 -0.169 9.976 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -18.032 1.300 9.141 1.00 1.92 H new ATOM 138 N TRP A 23 -14.168 -0.705 6.008 1.00 0.35 N ATOM 139 CA TRP A 23 -13.340 -1.880 5.829 1.00 0.29 C ATOM 140 C TRP A 23 -12.485 -2.078 7.072 1.00 0.34 C ATOM 141 O TRP A 23 -12.333 -1.155 7.874 1.00 0.40 O ATOM 142 CB TRP A 23 -12.426 -1.725 4.610 1.00 0.26 C ATOM 143 CG TRP A 23 -13.135 -1.595 3.293 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.313 -2.173 2.910 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.666 -0.858 2.164 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.606 -1.827 1.608 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.605 -1.017 1.130 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.541 -0.069 1.936 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.441 -0.417 -0.120 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.382 0.524 0.705 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.327 0.350 -0.311 1.00 0.31 C ATOM 0 H TRP A 23 -13.713 0.172 5.755 1.00 0.35 H new ATOM 0 HA TRP A 23 -13.987 -2.742 5.670 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -11.799 -0.845 4.755 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.760 -2.587 4.563 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -14.924 -2.807 3.535 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.430 -2.124 1.086 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -10.805 0.075 2.713 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.168 -0.554 -0.907 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.511 1.135 0.520 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.173 0.831 -1.265 1.00 0.31 H new ATOM 162 N PRO A 24 -11.938 -3.281 7.271 1.00 0.34 N ATOM 163 CA PRO A 24 -10.950 -3.517 8.320 1.00 0.40 C ATOM 164 C PRO A 24 -9.648 -2.791 7.999 1.00 0.39 C ATOM 165 O PRO A 24 -9.526 -2.161 6.947 1.00 0.41 O ATOM 166 CB PRO A 24 -10.756 -5.030 8.307 1.00 0.43 C ATOM 167 CG PRO A 24 -11.177 -5.463 6.950 1.00 0.44 C ATOM 168 CD PRO A 24 -12.243 -4.499 6.507 1.00 0.34 C ATOM 0 HA PRO A 24 -11.267 -3.148 9.296 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.717 -5.296 8.501 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.357 -5.511 9.078 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.333 -5.453 6.260 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.560 -6.483 6.970 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.202 -4.320 5.433 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.242 -4.874 6.730 1.00 0.34 H new ATOM 176 N MET A 25 -8.671 -2.881 8.885 1.00 0.47 N ATOM 177 CA MET A 25 -7.431 -2.156 8.705 1.00 0.47 C ATOM 178 C MET A 25 -6.549 -2.858 7.678 1.00 0.38 C ATOM 179 O MET A 25 -6.240 -4.044 7.813 1.00 0.44 O ATOM 180 CB MET A 25 -6.715 -2.030 10.044 1.00 0.61 C ATOM 181 CG MET A 25 -7.572 -1.393 11.133 1.00 0.70 C ATOM 182 SD MET A 25 -7.767 0.401 10.956 1.00 0.90 S ATOM 183 CE MET A 25 -9.187 0.530 9.862 1.00 1.00 C ATOM 0 H MET A 25 -8.714 -3.447 9.732 1.00 0.47 H new ATOM 0 HA MET A 25 -7.649 -1.156 8.330 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.400 -3.020 10.373 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.811 -1.436 9.910 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.558 -1.859 11.125 1.00 0.70 H new ATOM 0 HG3 MET A 25 -7.126 -1.606 12.104 1.00 0.70 H new ATOM 0 HE1 MET A 25 -8.875 0.962 8.911 1.00 1.00 H new ATOM 0 HE2 MET A 25 -9.606 -0.462 9.691 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.942 1.168 10.320 1.00 1.00 H new ATOM 193 N PRO A 26 -6.169 -2.124 6.616 1.00 0.32 N ATOM 194 CA PRO A 26 -5.377 -2.656 5.499 1.00 0.25 C ATOM 195 C PRO A 26 -4.049 -3.277 5.920 1.00 0.23 C ATOM 196 O PRO A 26 -3.541 -3.038 7.016 1.00 0.27 O ATOM 197 CB PRO A 26 -5.104 -1.436 4.615 1.00 0.30 C ATOM 198 CG PRO A 26 -5.492 -0.243 5.423 1.00 0.46 C ATOM 199 CD PRO A 26 -6.510 -0.709 6.416 1.00 0.44 C ATOM 0 HA PRO A 26 -5.923 -3.461 5.007 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -4.053 -1.389 4.330 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.682 -1.486 3.692 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -4.624 0.181 5.928 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -5.903 0.539 4.785 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -6.450 -0.146 7.347 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -7.525 -0.590 6.037 1.00 0.44 H new ATOM 207 N SER A 27 -3.490 -4.058 5.013 1.00 0.20 N ATOM 208 CA SER A 27 -2.234 -4.747 5.245 1.00 0.20 C ATOM 209 C SER A 27 -1.064 -3.868 4.841 1.00 0.17 C ATOM 210 O SER A 27 -1.138 -3.151 3.843 1.00 0.17 O ATOM 211 CB SER A 27 -2.205 -6.033 4.430 1.00 0.25 C ATOM 212 OG SER A 27 -1.059 -6.819 4.715 1.00 0.30 O ATOM 0 H SER A 27 -3.895 -4.232 4.093 1.00 0.20 H new ATOM 0 HA SER A 27 -2.150 -4.978 6.307 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.104 -6.614 4.638 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.222 -5.789 3.368 1.00 0.25 H new ATOM 0 HG SER A 27 -1.079 -7.635 4.173 1.00 0.30 H new ATOM 218 N TYR A 28 0.017 -3.950 5.597 1.00 0.17 N ATOM 219 CA TYR A 28 1.210 -3.178 5.309 1.00 0.17 C ATOM 220 C TYR A 28 2.441 -4.018 5.637 1.00 0.20 C ATOM 221 O TYR A 28 2.699 -4.311 6.805 1.00 0.25 O ATOM 222 CB TYR A 28 1.233 -1.866 6.107 1.00 0.20 C ATOM 223 CG TYR A 28 0.294 -0.800 5.578 1.00 0.19 C ATOM 224 CD1 TYR A 28 0.710 0.098 4.602 1.00 0.22 C ATOM 225 CD2 TYR A 28 -1.003 -0.688 6.055 1.00 0.20 C ATOM 226 CE1 TYR A 28 -0.136 1.074 4.116 1.00 0.25 C ATOM 227 CE2 TYR A 28 -1.856 0.285 5.574 1.00 0.23 C ATOM 228 CZ TYR A 28 -1.419 1.164 4.605 1.00 0.25 C ATOM 229 OH TYR A 28 -2.268 2.132 4.119 1.00 0.30 O ATOM 0 H TYR A 28 0.091 -4.548 6.420 1.00 0.17 H new ATOM 0 HA TYR A 28 1.211 -2.919 4.250 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.974 -2.080 7.144 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.249 -1.472 6.107 1.00 0.20 H new ATOM 0 HD1 TYR A 28 1.716 0.031 4.216 1.00 0.22 H new ATOM 0 HD2 TYR A 28 -1.351 -1.372 6.814 1.00 0.20 H new ATOM 0 HE1 TYR A 28 0.206 1.762 3.357 1.00 0.25 H new ATOM 0 HE2 TYR A 28 -2.864 0.358 5.956 1.00 0.23 H new ATOM 0 HH TYR A 28 -3.137 2.060 4.567 1.00 0.30 H new ATOM 239 N ARG A 29 3.189 -4.418 4.611 1.00 0.23 N ATOM 240 CA ARG A 29 4.351 -5.278 4.792 1.00 0.33 C ATOM 241 C ARG A 29 5.318 -5.084 3.627 1.00 0.24 C ATOM 242 O ARG A 29 4.911 -5.125 2.465 1.00 0.22 O ATOM 243 CB ARG A 29 3.913 -6.744 4.881 1.00 0.50 C ATOM 244 CG ARG A 29 5.054 -7.715 5.142 1.00 1.34 C ATOM 245 CD ARG A 29 4.551 -9.147 5.230 1.00 1.55 C ATOM 246 NE ARG A 29 5.630 -10.094 5.504 1.00 2.13 N ATOM 247 CZ ARG A 29 5.453 -11.405 5.663 1.00 2.75 C ATOM 248 NH1 ARG A 29 4.235 -11.934 5.604 1.00 2.84 N ATOM 249 NH2 ARG A 29 6.499 -12.186 5.890 1.00 3.69 N ATOM 0 H ARG A 29 3.008 -4.157 3.642 1.00 0.23 H new ATOM 0 HA ARG A 29 4.855 -5.010 5.721 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.175 -6.844 5.677 1.00 0.50 H new ATOM 0 HB3 ARG A 29 3.418 -7.022 3.950 1.00 0.50 H new ATOM 0 HG2 ARG A 29 5.792 -7.635 4.344 1.00 1.34 H new ATOM 0 HG3 ARG A 29 5.558 -7.446 6.071 1.00 1.34 H new ATOM 0 HD2 ARG A 29 3.799 -9.219 6.015 1.00 1.55 H new ATOM 0 HD3 ARG A 29 4.062 -9.417 4.294 1.00 1.55 H new ATOM 0 HE ARG A 29 6.579 -9.728 5.578 1.00 2.13 H new ATOM 0 HH11 ARG A 29 3.427 -11.335 5.436 1.00 2.84 H new ATOM 0 HH12 ARG A 29 4.109 -12.939 5.727 1.00 2.84 H new ATOM 0 HH21 ARG A 29 7.435 -11.783 5.942 1.00 3.69 H new ATOM 0 HH22 ARG A 29 6.369 -13.190 6.012 1.00 3.69 H new ATOM 263 N CYS A 30 6.587 -4.855 3.936 1.00 0.31 N ATOM 264 CA CYS A 30 7.579 -4.584 2.905 1.00 0.31 C ATOM 265 C CYS A 30 7.866 -5.829 2.076 1.00 0.27 C ATOM 266 O CYS A 30 8.072 -6.918 2.611 1.00 0.30 O ATOM 267 CB CYS A 30 8.868 -4.046 3.534 1.00 0.45 C ATOM 268 SG CYS A 30 9.542 -5.079 4.854 1.00 1.53 S ATOM 0 H CYS A 30 6.953 -4.851 4.888 1.00 0.31 H new ATOM 0 HA CYS A 30 7.173 -3.825 2.237 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.621 -3.938 2.753 1.00 0.45 H new ATOM 0 HB3 CYS A 30 8.675 -3.049 3.931 1.00 0.45 H new ATOM 0 HG CYS A 30 9.281 -6.328 4.604 1.00 1.53 H new ATOM 274 N VAL A 31 7.852 -5.658 0.762 1.00 0.26 N ATOM 275 CA VAL A 31 8.102 -6.756 -0.156 1.00 0.28 C ATOM 276 C VAL A 31 9.600 -6.918 -0.378 1.00 0.27 C ATOM 277 O VAL A 31 10.096 -8.028 -0.593 1.00 0.32 O ATOM 278 CB VAL A 31 7.406 -6.523 -1.516 1.00 0.34 C ATOM 279 CG1 VAL A 31 7.502 -7.761 -2.393 1.00 1.15 C ATOM 280 CG2 VAL A 31 5.953 -6.122 -1.313 1.00 1.15 C ATOM 0 H VAL A 31 7.669 -4.764 0.307 1.00 0.26 H new ATOM 0 HA VAL A 31 7.693 -7.662 0.290 1.00 0.28 H new ATOM 0 HB VAL A 31 7.920 -5.707 -2.024 1.00 0.34 H new ATOM 0 HG11 VAL A 31 7.005 -7.572 -3.345 1.00 1.15 H new ATOM 0 HG12 VAL A 31 8.550 -7.999 -2.572 1.00 1.15 H new ATOM 0 HG13 VAL A 31 7.020 -8.600 -1.892 1.00 1.15 H new ATOM 0 HG21 VAL A 31 5.481 -5.963 -2.282 1.00 1.15 H new ATOM 0 HG22 VAL A 31 5.428 -6.914 -0.779 1.00 1.15 H new ATOM 0 HG23 VAL A 31 5.908 -5.201 -0.731 1.00 1.15 H new ATOM 290 N LYS A 32 10.320 -5.806 -0.317 1.00 0.24 N ATOM 291 CA LYS A 32 11.758 -5.815 -0.511 1.00 0.26 C ATOM 292 C LYS A 32 12.437 -4.803 0.406 1.00 0.31 C ATOM 293 O LYS A 32 12.067 -3.625 0.435 1.00 0.31 O ATOM 294 CB LYS A 32 12.091 -5.488 -1.960 1.00 0.30 C ATOM 295 CG LYS A 32 13.570 -5.561 -2.285 1.00 0.61 C ATOM 296 CD LYS A 32 13.835 -5.115 -3.709 1.00 1.14 C ATOM 297 CE LYS A 32 15.315 -5.112 -4.031 1.00 1.37 C ATOM 298 NZ LYS A 32 15.574 -4.614 -5.408 1.00 2.25 N ATOM 0 H LYS A 32 9.926 -4.883 -0.134 1.00 0.24 H new ATOM 0 HA LYS A 32 12.126 -6.811 -0.267 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.552 -6.177 -2.610 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.729 -4.486 -2.188 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.130 -4.932 -1.593 1.00 0.61 H new ATOM 0 HG3 LYS A 32 13.926 -6.582 -2.147 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.314 -5.777 -4.400 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.428 -4.115 -3.858 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.843 -4.486 -3.312 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.713 -6.122 -3.928 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.597 -4.625 -5.595 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.090 -5.226 -6.095 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 15.217 -3.642 -5.498 1.00 2.25 H new ATOM 415 N ARG A 41 17.031 0.849 -0.312 1.00 0.39 N ATOM 416 CA ARG A 41 15.786 1.382 -0.829 1.00 0.33 C ATOM 417 C ARG A 41 14.708 0.346 -0.582 1.00 0.28 C ATOM 418 O ARG A 41 14.907 -0.842 -0.845 1.00 0.36 O ATOM 419 CB ARG A 41 15.868 1.702 -2.321 1.00 0.39 C ATOM 420 CG ARG A 41 17.047 2.584 -2.697 1.00 1.16 C ATOM 421 CD ARG A 41 17.076 2.862 -4.190 1.00 1.48 C ATOM 422 NE ARG A 41 18.189 3.729 -4.568 1.00 2.15 N ATOM 423 CZ ARG A 41 18.565 3.957 -5.826 1.00 2.71 C ATOM 424 NH1 ARG A 41 17.934 3.360 -6.830 1.00 2.69 N ATOM 425 NH2 ARG A 41 19.580 4.773 -6.078 1.00 3.64 N ATOM 0 HA ARG A 41 15.562 2.320 -0.320 1.00 0.33 H new ATOM 0 HB2 ARG A 41 15.932 0.768 -2.880 1.00 0.39 H new ATOM 0 HB3 ARG A 41 14.946 2.195 -2.628 1.00 0.39 H new ATOM 0 HG2 ARG A 41 16.988 3.526 -2.151 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.976 2.099 -2.397 1.00 1.16 H new ATOM 0 HD2 ARG A 41 17.152 1.919 -4.732 1.00 1.48 H new ATOM 0 HD3 ARG A 41 16.137 3.327 -4.490 1.00 1.48 H new ATOM 0 HE ARG A 41 18.711 4.189 -3.822 1.00 2.15 H new ATOM 0 HH11 ARG A 41 17.159 2.725 -6.640 1.00 2.69 H new ATOM 0 HH12 ARG A 41 18.224 3.537 -7.792 1.00 2.69 H new ATOM 0 HH21 ARG A 41 20.073 5.226 -5.309 1.00 3.64 H new ATOM 0 HH22 ARG A 41 19.867 4.947 -7.041 1.00 3.64 H new ATOM 439 N PHE A 42 13.571 0.793 -0.097 1.00 0.23 N ATOM 440 CA PHE A 42 12.547 -0.123 0.363 1.00 0.24 C ATOM 441 C PHE A 42 11.365 -0.108 -0.581 1.00 0.19 C ATOM 442 O PHE A 42 10.910 0.950 -1.009 1.00 0.20 O ATOM 443 CB PHE A 42 12.097 0.247 1.778 1.00 0.32 C ATOM 444 CG PHE A 42 13.230 0.623 2.695 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.324 -0.216 2.866 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.203 1.826 3.378 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.363 0.142 3.706 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.238 2.186 4.218 1.00 0.37 C ATOM 449 CZ PHE A 42 15.318 1.345 4.382 1.00 0.46 C ATOM 0 H PHE A 42 13.331 1.781 -0.010 1.00 0.23 H new ATOM 0 HA PHE A 42 12.967 -1.129 0.382 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.396 1.080 1.721 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.556 -0.595 2.210 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.364 -1.157 2.338 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.362 2.492 3.253 1.00 0.37 H new ATOM 0 HE1 PHE A 42 16.208 -0.518 3.833 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.201 3.127 4.747 1.00 0.37 H new ATOM 0 HZ PHE A 42 16.128 1.627 5.038 1.00 0.46 H new ATOM 459 N THR A 43 10.888 -1.292 -0.910 1.00 0.17 N ATOM 460 CA THR A 43 9.777 -1.453 -1.822 1.00 0.17 C ATOM 461 C THR A 43 8.685 -2.247 -1.123 1.00 0.17 C ATOM 462 O THR A 43 8.919 -3.373 -0.680 1.00 0.24 O ATOM 463 CB THR A 43 10.229 -2.184 -3.101 1.00 0.20 C ATOM 464 OG1 THR A 43 11.413 -1.560 -3.616 1.00 0.26 O ATOM 465 CG2 THR A 43 9.139 -2.158 -4.157 1.00 0.25 C ATOM 0 H THR A 43 11.262 -2.170 -0.551 1.00 0.17 H new ATOM 0 HA THR A 43 9.397 -0.473 -2.110 1.00 0.17 H new ATOM 0 HB THR A 43 10.437 -3.224 -2.849 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.701 -2.026 -4.428 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.484 -2.681 -5.049 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.246 -2.650 -3.771 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.903 -1.125 -4.411 1.00 0.25 H new ATOM 473 N PHE A 44 7.505 -1.670 -0.992 1.00 0.14 N ATOM 474 CA PHE A 44 6.453 -2.274 -0.202 1.00 0.12 C ATOM 475 C PHE A 44 5.147 -2.280 -1.002 1.00 0.13 C ATOM 476 O PHE A 44 4.961 -1.445 -1.883 1.00 0.16 O ATOM 477 CB PHE A 44 6.311 -1.482 1.113 1.00 0.14 C ATOM 478 CG PHE A 44 4.900 -1.252 1.539 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.186 -2.267 2.137 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.301 -0.020 1.372 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.897 -2.060 2.559 1.00 0.16 C ATOM 482 CE2 PHE A 44 3.014 0.195 1.800 1.00 0.17 C ATOM 483 CZ PHE A 44 2.273 -0.830 2.259 1.00 0.15 C ATOM 0 H PHE A 44 7.252 -0.781 -1.424 1.00 0.14 H new ATOM 0 HA PHE A 44 6.697 -3.309 0.038 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.835 -2.017 1.905 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.806 -0.518 0.998 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.645 -3.235 2.275 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.849 0.782 0.901 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.370 -2.824 3.111 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.595 1.190 1.768 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.208 -0.712 2.397 1.00 0.15 H new ATOM 493 N GLY A 45 4.253 -3.216 -0.695 1.00 0.13 N ATOM 494 CA GLY A 45 2.978 -3.284 -1.383 1.00 0.17 C ATOM 495 C GLY A 45 1.809 -3.335 -0.418 1.00 0.15 C ATOM 496 O GLY A 45 1.871 -4.030 0.598 1.00 0.15 O ATOM 0 H GLY A 45 4.391 -3.930 0.020 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.872 -2.417 -2.034 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.958 -4.167 -2.022 1.00 0.17 H new ATOM 500 N VAL A 46 0.727 -2.635 -0.745 1.00 0.15 N ATOM 501 CA VAL A 46 -0.428 -2.556 0.147 1.00 0.15 C ATOM 502 C VAL A 46 -1.560 -3.390 -0.411 1.00 0.14 C ATOM 503 O VAL A 46 -1.637 -3.609 -1.621 1.00 0.19 O ATOM 504 CB VAL A 46 -0.983 -1.121 0.289 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.604 -0.918 1.662 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.072 -0.075 -0.001 1.00 0.76 C ATOM 0 H VAL A 46 0.625 -2.116 -1.617 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.081 -2.910 1.118 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.765 -0.995 -0.459 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.988 0.099 1.741 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.421 -1.626 1.800 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.849 -1.081 2.431 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.361 0.919 0.110 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.901 -0.190 0.698 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.437 -0.199 -1.020 1.00 0.76 H new ATOM 516 N ARG A 47 -2.445 -3.844 0.457 1.00 0.15 N ATOM 517 CA ARG A 47 -3.639 -4.539 0.038 1.00 0.18 C ATOM 518 C ARG A 47 -4.756 -4.181 1.012 1.00 0.15 C ATOM 519 O ARG A 47 -4.508 -4.004 2.209 1.00 0.19 O ATOM 520 CB ARG A 47 -3.406 -6.059 -0.008 1.00 0.33 C ATOM 521 CG ARG A 47 -2.941 -6.649 1.309 1.00 0.66 C ATOM 522 CD ARG A 47 -2.705 -8.147 1.216 1.00 1.02 C ATOM 523 NE ARG A 47 -1.408 -8.471 0.627 1.00 1.43 N ATOM 524 CZ ARG A 47 -0.921 -9.707 0.549 1.00 1.85 C ATOM 525 NH1 ARG A 47 -1.629 -10.733 1.005 1.00 1.99 N ATOM 526 NH2 ARG A 47 0.277 -9.914 0.025 1.00 2.62 N ATOM 0 H ARG A 47 -2.353 -3.740 1.468 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.915 -4.234 -0.971 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.332 -6.550 -0.308 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -2.665 -6.280 -0.776 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -2.020 -6.157 1.621 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.686 -6.448 2.079 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -2.768 -8.585 2.212 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.496 -8.600 0.618 1.00 1.02 H new ATOM 0 HE ARG A 47 -0.844 -7.707 0.255 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -2.549 -10.575 1.416 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -1.253 -11.679 0.944 1.00 1.99 H new ATOM 0 HH21 ARG A 47 0.826 -9.126 -0.319 1.00 2.62 H new ATOM 0 HH22 ARG A 47 0.651 -10.861 -0.035 1.00 2.62 H new ATOM 540 N VAL A 48 -5.963 -4.031 0.501 1.00 0.13 N ATOM 541 CA VAL A 48 -7.104 -3.652 1.330 1.00 0.13 C ATOM 542 C VAL A 48 -8.233 -4.665 1.184 1.00 0.12 C ATOM 543 O VAL A 48 -8.322 -5.359 0.174 1.00 0.13 O ATOM 544 CB VAL A 48 -7.625 -2.249 0.949 1.00 0.15 C ATOM 545 CG1 VAL A 48 -8.749 -1.806 1.871 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.507 -1.228 0.976 1.00 0.22 C ATOM 0 H VAL A 48 -6.185 -4.165 -0.486 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.766 -3.634 2.366 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.017 -2.316 -0.066 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.093 -0.815 1.575 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.576 -2.513 1.802 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.385 -1.773 2.898 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -6.902 -0.249 0.704 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.081 -1.182 1.978 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.733 -1.517 0.265 1.00 0.22 H new ATOM 556 N ASN A 49 -9.095 -4.743 2.191 1.00 0.13 N ATOM 557 CA ASN A 49 -10.233 -5.645 2.157 1.00 0.15 C ATOM 558 C ASN A 49 -11.446 -4.923 1.586 1.00 0.16 C ATOM 559 O ASN A 49 -12.268 -4.373 2.309 1.00 0.18 O ATOM 560 CB ASN A 49 -10.534 -6.185 3.556 1.00 0.20 C ATOM 561 CG ASN A 49 -11.788 -7.044 3.607 1.00 0.66 C ATOM 562 OD1 ASN A 49 -12.873 -6.562 3.923 1.00 1.59 O ATOM 563 ND2 ASN A 49 -11.650 -8.320 3.306 1.00 1.21 N ATOM 0 H ASN A 49 -9.024 -4.188 3.044 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.993 -6.492 1.514 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.684 -6.773 3.903 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.646 -5.348 4.246 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -12.459 -8.940 3.331 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -10.734 -8.687 3.048 1.00 1.21 H new ATOM 570 N THR A 50 -11.507 -4.911 0.277 1.00 0.17 N ATOM 571 CA THR A 50 -12.632 -4.297 -0.411 1.00 0.21 C ATOM 572 C THR A 50 -13.816 -5.241 -0.369 1.00 0.25 C ATOM 573 O THR A 50 -13.857 -6.219 -1.093 1.00 0.33 O ATOM 574 CB THR A 50 -12.309 -3.902 -1.865 1.00 0.27 C ATOM 575 OG1 THR A 50 -11.734 -5.006 -2.581 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.360 -2.719 -1.897 1.00 0.29 C ATOM 0 H THR A 50 -10.799 -5.315 -0.336 1.00 0.17 H new ATOM 0 HA THR A 50 -12.869 -3.369 0.110 1.00 0.21 H new ATOM 0 HB THR A 50 -13.244 -3.621 -2.350 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.444 -5.693 -1.945 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.143 -2.454 -2.932 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.821 -1.869 -1.394 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.433 -2.982 -1.388 1.00 0.29 H new ATOM 584 N SER A 51 -14.761 -4.930 0.513 1.00 0.25 N ATOM 585 CA SER A 51 -15.884 -5.813 0.839 1.00 0.30 C ATOM 586 C SER A 51 -16.529 -6.448 -0.399 1.00 0.33 C ATOM 587 O SER A 51 -16.975 -7.594 -0.346 1.00 0.42 O ATOM 588 CB SER A 51 -16.931 -5.024 1.636 1.00 0.35 C ATOM 589 OG SER A 51 -17.953 -5.873 2.140 1.00 1.32 O ATOM 0 H SER A 51 -14.772 -4.050 1.028 1.00 0.25 H new ATOM 0 HA SER A 51 -15.490 -6.635 1.436 1.00 0.30 H new ATOM 0 HB2 SER A 51 -16.445 -4.507 2.464 1.00 0.35 H new ATOM 0 HB3 SER A 51 -17.374 -4.259 0.998 1.00 0.35 H new ATOM 0 HG SER A 51 -18.603 -5.339 2.644 1.00 1.32 H new ATOM 595 N ASP A 52 -16.573 -5.709 -1.501 1.00 0.33 N ATOM 596 CA ASP A 52 -17.186 -6.198 -2.735 1.00 0.41 C ATOM 597 C ASP A 52 -16.395 -7.346 -3.380 1.00 0.31 C ATOM 598 O ASP A 52 -16.972 -8.177 -4.082 1.00 0.37 O ATOM 599 CB ASP A 52 -17.346 -5.054 -3.741 1.00 0.64 C ATOM 600 CG ASP A 52 -16.025 -4.426 -4.152 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.565 -3.485 -3.466 1.00 0.85 O ATOM 602 OD2 ASP A 52 -15.431 -4.881 -5.152 1.00 1.30 O ATOM 0 H ASP A 52 -16.191 -4.766 -1.568 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.165 -6.592 -2.461 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -17.854 -5.429 -4.629 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -17.987 -4.286 -3.308 1.00 0.64 H new ATOM 607 N ARG A 53 -15.088 -7.405 -3.146 1.00 0.28 N ATOM 608 CA ARG A 53 -14.241 -8.393 -3.816 1.00 0.28 C ATOM 609 C ARG A 53 -13.323 -9.110 -2.823 1.00 0.24 C ATOM 610 O ARG A 53 -13.149 -10.327 -2.885 1.00 0.29 O ATOM 611 CB ARG A 53 -13.405 -7.699 -4.895 1.00 0.42 C ATOM 612 CG ARG A 53 -12.508 -8.632 -5.691 1.00 1.14 C ATOM 613 CD ARG A 53 -11.753 -7.870 -6.767 1.00 1.45 C ATOM 614 NE ARG A 53 -10.870 -8.733 -7.551 1.00 2.15 N ATOM 615 CZ ARG A 53 -10.117 -8.300 -8.562 1.00 2.81 C ATOM 616 NH1 ARG A 53 -10.156 -7.023 -8.922 1.00 3.05 N ATOM 617 NH2 ARG A 53 -9.326 -9.145 -9.211 1.00 3.68 N ATOM 0 H ARG A 53 -14.593 -6.787 -2.503 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.886 -9.143 -4.273 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -14.076 -7.185 -5.583 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.787 -6.935 -4.423 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -11.800 -9.122 -5.022 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -13.109 -9.417 -6.149 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -12.467 -7.386 -7.433 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -11.164 -7.080 -6.302 1.00 1.45 H new ATOM 0 HE ARG A 53 -10.828 -9.723 -7.310 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -10.763 -6.371 -8.425 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -9.579 -6.693 -9.696 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -9.294 -10.127 -8.936 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -8.750 -8.813 -9.985 1.00 3.68 H new ATOM 631 N GLY A 54 -12.755 -8.346 -1.903 1.00 0.18 N ATOM 632 CA GLY A 54 -11.826 -8.885 -0.939 1.00 0.19 C ATOM 633 C GLY A 54 -10.485 -8.190 -0.994 1.00 0.17 C ATOM 634 O GLY A 54 -10.415 -6.999 -1.303 1.00 0.17 O ATOM 0 H GLY A 54 -12.927 -7.345 -1.809 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.245 -8.786 0.062 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.690 -9.951 -1.124 1.00 0.19 H new ATOM 638 N TRP A 55 -9.437 -8.928 -0.659 1.00 0.18 N ATOM 639 CA TRP A 55 -8.076 -8.419 -0.770 1.00 0.18 C ATOM 640 C TRP A 55 -7.810 -7.842 -2.160 1.00 0.19 C ATOM 641 O TRP A 55 -7.928 -8.539 -3.171 1.00 0.24 O ATOM 642 CB TRP A 55 -7.052 -9.515 -0.474 1.00 0.24 C ATOM 643 CG TRP A 55 -6.693 -9.657 0.977 1.00 0.26 C ATOM 644 CD1 TRP A 55 -6.612 -10.816 1.690 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.352 -8.606 1.890 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.244 -10.551 2.986 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.076 -9.202 3.133 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.251 -7.222 1.781 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -5.704 -8.457 4.250 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.884 -6.489 2.892 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.613 -7.104 4.110 1.00 0.27 C ATOM 0 H TRP A 55 -9.502 -9.883 -0.307 1.00 0.18 H new ATOM 0 HA TRP A 55 -7.972 -7.624 -0.032 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.443 -10.467 -0.833 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.144 -9.309 -1.041 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -6.809 -11.801 1.293 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.117 -11.248 3.720 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.456 -6.729 0.842 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.495 -8.935 5.195 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.806 -5.415 2.814 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.326 -6.500 4.958 1.00 0.27 H new ATOM 662 N THR A 56 -7.472 -6.563 -2.196 1.00 0.18 N ATOM 663 CA THR A 56 -7.118 -5.894 -3.436 1.00 0.22 C ATOM 664 C THR A 56 -5.798 -6.429 -3.967 1.00 0.26 C ATOM 665 O THR A 56 -4.994 -6.975 -3.204 1.00 0.36 O ATOM 666 CB THR A 56 -6.986 -4.373 -3.230 1.00 0.22 C ATOM 667 OG1 THR A 56 -6.005 -4.094 -2.223 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.314 -3.761 -2.826 1.00 0.24 C ATOM 0 H THR A 56 -7.436 -5.963 -1.372 1.00 0.18 H new ATOM 0 HA THR A 56 -7.916 -6.090 -4.152 1.00 0.22 H new ATOM 0 HB THR A 56 -6.673 -3.932 -4.176 1.00 0.22 H new ATOM 0 HG1 THR A 56 -5.928 -3.125 -2.101 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.192 -2.687 -2.687 1.00 0.24 H new ATOM 0 HG22 THR A 56 -9.052 -3.945 -3.607 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.653 -4.211 -1.893 1.00 0.24 H new ATOM 676 N ASP A 57 -5.575 -6.287 -5.267 1.00 0.30 N ATOM 677 CA ASP A 57 -4.289 -6.647 -5.839 1.00 0.34 C ATOM 678 C ASP A 57 -3.214 -5.774 -5.218 1.00 0.23 C ATOM 679 O ASP A 57 -3.311 -4.543 -5.215 1.00 0.35 O ATOM 680 CB ASP A 57 -4.286 -6.527 -7.370 1.00 0.49 C ATOM 681 CG ASP A 57 -4.604 -5.133 -7.877 1.00 0.93 C ATOM 682 OD1 ASP A 57 -5.800 -4.773 -7.933 1.00 0.98 O ATOM 683 OD2 ASP A 57 -3.663 -4.400 -8.244 1.00 1.84 O ATOM 0 H ASP A 57 -6.258 -5.930 -5.935 1.00 0.30 H new ATOM 0 HA ASP A 57 -4.086 -7.694 -5.614 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -3.308 -6.826 -7.746 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -5.013 -7.227 -7.781 1.00 0.49 H new ATOM 688 N GLU A 58 -2.213 -6.430 -4.659 1.00 0.27 N ATOM 689 CA GLU A 58 -1.209 -5.767 -3.849 1.00 0.27 C ATOM 690 C GLU A 58 -0.476 -4.700 -4.645 1.00 0.23 C ATOM 691 O GLU A 58 0.179 -4.983 -5.647 1.00 0.28 O ATOM 692 CB GLU A 58 -0.246 -6.799 -3.275 1.00 0.42 C ATOM 693 CG GLU A 58 0.846 -6.223 -2.396 1.00 0.44 C ATOM 694 CD GLU A 58 1.619 -7.305 -1.675 1.00 0.67 C ATOM 695 OE1 GLU A 58 2.508 -7.921 -2.301 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.356 -7.533 -0.475 1.00 1.00 O ATOM 0 H GLU A 58 -2.074 -7.436 -4.754 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.704 -5.260 -3.021 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.816 -7.525 -2.695 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.217 -7.342 -4.099 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.530 -5.633 -3.006 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.404 -5.544 -1.666 1.00 0.44 H new ATOM 703 N CYS A 59 -0.614 -3.475 -4.181 1.00 0.19 N ATOM 704 CA CYS A 59 -0.091 -2.312 -4.880 1.00 0.20 C ATOM 705 C CYS A 59 1.299 -1.964 -4.374 1.00 0.17 C ATOM 706 O CYS A 59 1.453 -1.402 -3.289 1.00 0.17 O ATOM 707 CB CYS A 59 -1.029 -1.122 -4.684 1.00 0.27 C ATOM 708 SG CYS A 59 -2.746 -1.474 -5.125 1.00 0.36 S ATOM 0 H CYS A 59 -1.092 -3.254 -3.308 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.025 -2.547 -5.942 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.988 -0.805 -3.642 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.672 -0.286 -5.285 1.00 0.27 H new ATOM 0 HG CYS A 59 -2.932 -2.760 -5.152 1.00 0.36 H new ATOM 714 N ILE A 60 2.303 -2.326 -5.154 1.00 0.18 N ATOM 715 CA ILE A 60 3.686 -2.055 -4.812 1.00 0.16 C ATOM 716 C ILE A 60 4.038 -0.599 -5.099 1.00 0.16 C ATOM 717 O ILE A 60 3.785 -0.086 -6.189 1.00 0.18 O ATOM 718 CB ILE A 60 4.629 -3.008 -5.591 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.733 -4.366 -4.892 1.00 0.44 C ATOM 720 CG2 ILE A 60 6.015 -2.408 -5.767 1.00 0.27 C ATOM 721 CD1 ILE A 60 3.411 -5.060 -4.670 1.00 0.74 C ATOM 0 H ILE A 60 2.181 -2.815 -6.041 1.00 0.18 H new ATOM 0 HA ILE A 60 3.818 -2.231 -3.745 1.00 0.16 H new ATOM 0 HB ILE A 60 4.194 -3.151 -6.580 1.00 0.21 H new ATOM 0 HG12 ILE A 60 5.375 -5.017 -5.485 1.00 0.44 H new ATOM 0 HG13 ILE A 60 5.222 -4.227 -3.928 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.646 -3.106 -6.317 1.00 0.27 H new ATOM 0 HG22 ILE A 60 5.939 -1.473 -6.321 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.455 -2.215 -4.789 1.00 0.27 H new ATOM 0 HD11 ILE A 60 3.580 -6.014 -4.170 1.00 0.74 H new ATOM 0 HD12 ILE A 60 2.771 -4.433 -4.049 1.00 0.74 H new ATOM 0 HD13 ILE A 60 2.926 -5.235 -5.630 1.00 0.74 H new ATOM 733 N GLY A 61 4.603 0.057 -4.100 1.00 0.16 N ATOM 734 CA GLY A 61 5.034 1.428 -4.252 1.00 0.20 C ATOM 735 C GLY A 61 6.423 1.523 -4.842 1.00 0.21 C ATOM 736 O GLY A 61 6.964 0.535 -5.337 1.00 0.23 O ATOM 0 H GLY A 61 4.772 -0.341 -3.176 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.331 1.960 -4.893 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.018 1.923 -3.281 1.00 0.20 H new ATOM 740 N GLU A 62 7.007 2.703 -4.788 1.00 0.27 N ATOM 741 CA GLU A 62 8.334 2.912 -5.336 1.00 0.31 C ATOM 742 C GLU A 62 9.393 2.566 -4.301 1.00 0.25 C ATOM 743 O GLU A 62 9.159 2.697 -3.101 1.00 0.29 O ATOM 744 CB GLU A 62 8.508 4.365 -5.781 1.00 0.47 C ATOM 745 CG GLU A 62 7.563 4.782 -6.892 1.00 0.79 C ATOM 746 CD GLU A 62 7.895 6.149 -7.444 1.00 1.07 C ATOM 747 OE1 GLU A 62 8.737 6.233 -8.363 1.00 1.37 O ATOM 748 OE2 GLU A 62 7.321 7.148 -6.966 1.00 1.32 O ATOM 0 H GLU A 62 6.585 3.532 -4.371 1.00 0.27 H new ATOM 0 HA GLU A 62 8.452 2.260 -6.201 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.356 5.019 -4.922 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.535 4.512 -6.116 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.605 4.048 -7.696 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.540 4.783 -6.515 1.00 0.79 H new ATOM 755 N PRO A 63 10.555 2.073 -4.753 1.00 0.24 N ATOM 756 CA PRO A 63 11.722 1.892 -3.888 1.00 0.24 C ATOM 757 C PRO A 63 12.155 3.220 -3.281 1.00 0.21 C ATOM 758 O PRO A 63 12.698 4.081 -3.975 1.00 0.24 O ATOM 759 CB PRO A 63 12.801 1.355 -4.834 1.00 0.32 C ATOM 760 CG PRO A 63 12.051 0.789 -5.990 1.00 0.51 C ATOM 761 CD PRO A 63 10.813 1.627 -6.129 1.00 0.30 C ATOM 0 HA PRO A 63 11.524 1.224 -3.050 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.478 2.148 -5.152 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.410 0.593 -4.347 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.651 0.825 -6.900 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.797 -0.257 -5.816 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.970 2.469 -6.803 1.00 0.30 H new ATOM 0 HD3 PRO A 63 9.979 1.050 -6.529 1.00 0.30 H new ATOM 769 N MET A 64 11.909 3.377 -1.991 1.00 0.19 N ATOM 770 CA MET A 64 12.114 4.650 -1.315 1.00 0.20 C ATOM 771 C MET A 64 13.227 4.523 -0.285 1.00 0.21 C ATOM 772 O MET A 64 13.410 3.459 0.301 1.00 0.26 O ATOM 773 CB MET A 64 10.822 5.099 -0.634 1.00 0.24 C ATOM 774 CG MET A 64 9.649 5.236 -1.589 1.00 0.32 C ATOM 775 SD MET A 64 9.930 6.444 -2.898 1.00 0.62 S ATOM 776 CE MET A 64 9.834 7.969 -1.968 1.00 0.67 C ATOM 0 H MET A 64 11.564 2.632 -1.385 1.00 0.19 H new ATOM 0 HA MET A 64 12.401 5.397 -2.055 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.564 4.382 0.146 1.00 0.24 H new ATOM 0 HB3 MET A 64 10.994 6.057 -0.142 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.441 4.265 -2.039 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.762 5.523 -1.024 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.151 8.657 -2.467 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.468 7.760 -0.963 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.824 8.421 -1.907 1.00 0.67 H new ATOM 786 N PRO A 65 13.977 5.604 -0.038 1.00 0.23 N ATOM 787 CA PRO A 65 15.131 5.575 0.863 1.00 0.26 C ATOM 788 C PRO A 65 14.757 5.671 2.343 1.00 0.25 C ATOM 789 O PRO A 65 15.631 5.822 3.198 1.00 0.27 O ATOM 790 CB PRO A 65 15.919 6.808 0.434 1.00 0.31 C ATOM 791 CG PRO A 65 14.878 7.769 -0.022 1.00 0.32 C ATOM 792 CD PRO A 65 13.779 6.941 -0.634 1.00 0.29 C ATOM 0 HA PRO A 65 15.676 4.634 0.788 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.502 7.215 1.260 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.621 6.573 -0.366 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.501 8.359 0.813 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.288 8.470 -0.749 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.794 7.344 -0.397 1.00 0.29 H new ATOM 0 HD3 PRO A 65 13.858 6.911 -1.721 1.00 0.29 H new ATOM 800 N SER A 66 13.467 5.589 2.651 1.00 0.23 N ATOM 801 CA SER A 66 12.995 5.650 4.030 1.00 0.24 C ATOM 802 C SER A 66 11.660 4.911 4.142 1.00 0.22 C ATOM 803 O SER A 66 10.796 5.035 3.270 1.00 0.20 O ATOM 804 CB SER A 66 12.840 7.111 4.467 1.00 0.29 C ATOM 805 OG SER A 66 14.061 7.824 4.314 1.00 1.30 O ATOM 0 H SER A 66 12.725 5.479 1.959 1.00 0.23 H new ATOM 0 HA SER A 66 13.722 5.171 4.686 1.00 0.24 H new ATOM 0 HB2 SER A 66 12.059 7.590 3.876 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.520 7.150 5.508 1.00 0.29 H new ATOM 0 HG SER A 66 13.935 8.753 4.598 1.00 1.30 H new ATOM 811 N VAL A 67 11.509 4.137 5.217 1.00 0.25 N ATOM 812 CA VAL A 67 10.375 3.220 5.364 1.00 0.26 C ATOM 813 C VAL A 67 9.039 3.949 5.460 1.00 0.25 C ATOM 814 O VAL A 67 8.013 3.409 5.056 1.00 0.29 O ATOM 815 CB VAL A 67 10.524 2.293 6.594 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.715 1.364 6.431 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.649 3.096 7.881 1.00 1.08 C ATOM 0 H VAL A 67 12.160 4.126 6.002 1.00 0.25 H new ATOM 0 HA VAL A 67 10.382 2.616 4.457 1.00 0.26 H new ATOM 0 HB VAL A 67 9.620 1.688 6.661 1.00 0.37 H new ATOM 0 HG11 VAL A 67 11.799 0.722 7.308 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.577 0.748 5.543 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.625 1.954 6.325 1.00 1.14 H new ATOM 0 HG21 VAL A 67 10.752 2.415 8.726 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.527 3.740 7.824 1.00 1.08 H new ATOM 0 HG23 VAL A 67 9.758 3.709 8.015 1.00 1.08 H new ATOM 827 N LYS A 68 9.053 5.165 5.988 1.00 0.29 N ATOM 828 CA LYS A 68 7.820 5.927 6.164 1.00 0.32 C ATOM 829 C LYS A 68 7.232 6.348 4.822 1.00 0.30 C ATOM 830 O LYS A 68 6.028 6.240 4.597 1.00 0.33 O ATOM 831 CB LYS A 68 8.070 7.157 7.036 1.00 0.41 C ATOM 832 CG LYS A 68 8.513 6.816 8.447 1.00 1.12 C ATOM 833 CD LYS A 68 8.705 8.064 9.292 1.00 1.56 C ATOM 834 CE LYS A 68 9.195 7.718 10.689 1.00 2.37 C ATOM 835 NZ LYS A 68 8.251 6.819 11.402 1.00 2.82 N ATOM 0 H LYS A 68 9.897 5.644 6.301 1.00 0.29 H new ATOM 0 HA LYS A 68 7.099 5.279 6.663 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.831 7.779 6.565 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.157 7.751 7.083 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.771 6.170 8.915 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.446 6.254 8.410 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.422 8.727 8.807 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.763 8.608 9.360 1.00 1.56 H new ATOM 0 HE2 LYS A 68 10.172 7.239 10.622 1.00 2.37 H new ATOM 0 HE3 LYS A 68 9.328 8.634 11.264 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 8.501 6.783 12.411 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 7.281 7.181 11.298 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 8.309 5.863 10.997 1.00 2.82 H new ATOM 849 N LYS A 69 8.091 6.802 3.919 1.00 0.29 N ATOM 850 CA LYS A 69 7.638 7.279 2.621 1.00 0.32 C ATOM 851 C LYS A 69 7.412 6.119 1.660 1.00 0.24 C ATOM 852 O LYS A 69 6.733 6.277 0.642 1.00 0.24 O ATOM 853 CB LYS A 69 8.606 8.302 2.029 1.00 0.47 C ATOM 854 CG LYS A 69 10.066 7.933 2.185 1.00 0.57 C ATOM 855 CD LYS A 69 10.982 8.977 1.561 1.00 0.45 C ATOM 856 CE LYS A 69 10.719 10.370 2.117 1.00 0.90 C ATOM 857 NZ LYS A 69 11.675 11.371 1.579 1.00 1.36 N ATOM 0 H LYS A 69 9.100 6.850 4.061 1.00 0.29 H new ATOM 0 HA LYS A 69 6.683 7.782 2.773 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.385 8.425 0.969 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.433 9.267 2.505 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.303 7.827 3.244 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.248 6.964 1.719 1.00 0.57 H new ATOM 0 HD2 LYS A 69 12.021 8.704 1.744 1.00 0.45 H new ATOM 0 HD3 LYS A 69 10.840 8.985 0.480 1.00 0.45 H new ATOM 0 HE2 LYS A 69 9.701 10.672 1.872 1.00 0.90 H new ATOM 0 HE3 LYS A 69 10.792 10.347 3.204 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 11.462 12.306 1.982 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 12.645 11.097 1.834 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 11.588 11.412 0.543 1.00 1.36 H new ATOM 871 N ALA A 70 7.988 4.958 1.972 1.00 0.21 N ATOM 872 CA ALA A 70 7.753 3.759 1.180 1.00 0.19 C ATOM 873 C ALA A 70 6.286 3.393 1.240 1.00 0.16 C ATOM 874 O ALA A 70 5.636 3.195 0.212 1.00 0.17 O ATOM 875 CB ALA A 70 8.616 2.609 1.678 1.00 0.21 C ATOM 0 H ALA A 70 8.617 4.826 2.764 1.00 0.21 H new ATOM 0 HA ALA A 70 8.027 3.957 0.144 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.425 1.723 1.073 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.668 2.883 1.599 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.374 2.397 2.719 1.00 0.21 H new ATOM 881 N LYS A 71 5.772 3.319 2.464 1.00 0.15 N ATOM 882 CA LYS A 71 4.358 3.106 2.719 1.00 0.17 C ATOM 883 C LYS A 71 3.521 4.122 1.956 1.00 0.16 C ATOM 884 O LYS A 71 2.599 3.759 1.230 1.00 0.17 O ATOM 885 CB LYS A 71 4.088 3.241 4.221 1.00 0.29 C ATOM 886 CG LYS A 71 4.453 2.022 5.064 1.00 0.92 C ATOM 887 CD LYS A 71 5.759 1.361 4.646 1.00 1.29 C ATOM 888 CE LYS A 71 6.092 0.172 5.533 1.00 1.99 C ATOM 889 NZ LYS A 71 6.225 0.561 6.964 1.00 2.42 N ATOM 0 H LYS A 71 6.333 3.406 3.311 1.00 0.15 H new ATOM 0 HA LYS A 71 4.084 2.106 2.383 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.643 4.101 4.597 1.00 0.29 H new ATOM 0 HB3 LYS A 71 3.029 3.457 4.365 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.526 2.322 6.109 1.00 0.92 H new ATOM 0 HG3 LYS A 71 3.648 1.290 4.998 1.00 0.92 H new ATOM 0 HD2 LYS A 71 5.686 1.033 3.609 1.00 1.29 H new ATOM 0 HD3 LYS A 71 6.568 2.090 4.694 1.00 1.29 H new ATOM 0 HE2 LYS A 71 5.312 -0.583 5.434 1.00 1.99 H new ATOM 0 HE3 LYS A 71 7.022 -0.284 5.194 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 6.678 -0.211 7.493 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 6.808 1.419 7.038 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 5.282 0.747 7.362 1.00 2.42 H new ATOM 903 N ASP A 72 3.876 5.391 2.126 1.00 0.19 N ATOM 904 CA ASP A 72 3.177 6.497 1.475 1.00 0.24 C ATOM 905 C ASP A 72 3.065 6.302 -0.036 1.00 0.22 C ATOM 906 O ASP A 72 1.986 6.469 -0.604 1.00 0.23 O ATOM 907 CB ASP A 72 3.887 7.819 1.775 1.00 0.32 C ATOM 908 CG ASP A 72 3.241 9.003 1.079 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.209 9.500 1.582 1.00 0.99 O ATOM 910 OD2 ASP A 72 3.751 9.425 0.016 1.00 2.01 O ATOM 0 H ASP A 72 4.654 5.683 2.717 1.00 0.19 H new ATOM 0 HA ASP A 72 2.165 6.521 1.880 1.00 0.24 H new ATOM 0 HB2 ASP A 72 3.886 7.991 2.851 1.00 0.32 H new ATOM 0 HB3 ASP A 72 4.929 7.745 1.465 1.00 0.32 H new ATOM 915 N SER A 73 4.165 5.933 -0.687 1.00 0.21 N ATOM 916 CA SER A 73 4.167 5.801 -2.139 1.00 0.24 C ATOM 917 C SER A 73 3.251 4.666 -2.600 1.00 0.20 C ATOM 918 O SER A 73 2.560 4.789 -3.611 1.00 0.24 O ATOM 919 CB SER A 73 5.595 5.586 -2.657 1.00 0.30 C ATOM 920 OG SER A 73 6.154 4.370 -2.183 1.00 1.14 O ATOM 0 H SER A 73 5.056 5.722 -0.238 1.00 0.21 H new ATOM 0 HA SER A 73 3.779 6.730 -2.558 1.00 0.24 H new ATOM 0 HB2 SER A 73 5.589 5.582 -3.747 1.00 0.30 H new ATOM 0 HB3 SER A 73 6.224 6.420 -2.345 1.00 0.30 H new ATOM 0 HG SER A 73 5.801 4.174 -1.290 1.00 1.14 H new ATOM 926 N ALA A 74 3.250 3.563 -1.865 1.00 0.16 N ATOM 927 CA ALA A 74 2.384 2.444 -2.200 1.00 0.17 C ATOM 928 C ALA A 74 0.926 2.789 -1.909 1.00 0.16 C ATOM 929 O ALA A 74 0.045 2.579 -2.744 1.00 0.17 O ATOM 930 CB ALA A 74 2.803 1.208 -1.426 1.00 0.18 C ATOM 0 H ALA A 74 3.834 3.420 -1.041 1.00 0.16 H new ATOM 0 HA ALA A 74 2.480 2.237 -3.266 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.147 0.377 -1.685 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.832 0.951 -1.679 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.732 1.407 -0.357 1.00 0.18 H new ATOM 936 N ALA A 75 0.692 3.326 -0.715 1.00 0.18 N ATOM 937 CA ALA A 75 -0.637 3.739 -0.279 1.00 0.21 C ATOM 938 C ALA A 75 -1.285 4.703 -1.270 1.00 0.21 C ATOM 939 O ALA A 75 -2.477 4.602 -1.542 1.00 0.24 O ATOM 940 CB ALA A 75 -0.568 4.373 1.102 1.00 0.26 C ATOM 0 H ALA A 75 1.422 3.487 -0.021 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.259 2.845 -0.232 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.568 4.676 1.414 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.169 3.651 1.814 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.082 5.247 1.069 1.00 0.26 H new ATOM 946 N VAL A 76 -0.503 5.616 -1.840 1.00 0.21 N ATOM 947 CA VAL A 76 -1.048 6.625 -2.740 1.00 0.25 C ATOM 948 C VAL A 76 -1.449 6.004 -4.080 1.00 0.20 C ATOM 949 O VAL A 76 -2.339 6.502 -4.769 1.00 0.21 O ATOM 950 CB VAL A 76 -0.058 7.783 -2.958 1.00 0.36 C ATOM 951 CG1 VAL A 76 0.995 7.421 -3.978 1.00 0.77 C ATOM 952 CG2 VAL A 76 -0.791 9.054 -3.353 1.00 0.83 C ATOM 0 H VAL A 76 0.505 5.677 -1.695 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.941 7.034 -2.267 1.00 0.25 H new ATOM 0 HB VAL A 76 0.452 7.968 -2.013 1.00 0.36 H new ATOM 0 HG11 VAL A 76 1.678 8.260 -4.109 1.00 0.77 H new ATOM 0 HG12 VAL A 76 1.552 6.550 -3.633 1.00 0.77 H new ATOM 0 HG13 VAL A 76 0.516 7.191 -4.930 1.00 0.77 H new ATOM 0 HG21 VAL A 76 -0.071 9.858 -3.502 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -1.341 8.884 -4.279 1.00 0.83 H new ATOM 0 HG23 VAL A 76 -1.488 9.333 -2.563 1.00 0.83 H new ATOM 962 N LEU A 77 -0.794 4.907 -4.436 1.00 0.19 N ATOM 963 CA LEU A 77 -1.158 4.144 -5.623 1.00 0.21 C ATOM 964 C LEU A 77 -2.383 3.293 -5.321 1.00 0.22 C ATOM 965 O LEU A 77 -3.234 3.054 -6.176 1.00 0.28 O ATOM 966 CB LEU A 77 0.003 3.249 -6.057 1.00 0.26 C ATOM 967 CG LEU A 77 1.290 3.985 -6.439 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.397 2.993 -6.757 1.00 0.39 C ATOM 969 CD2 LEU A 77 1.049 4.904 -7.627 1.00 0.39 C ATOM 0 H LEU A 77 -0.004 4.524 -3.917 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.385 4.835 -6.435 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.228 2.555 -5.247 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.320 2.651 -6.909 1.00 0.26 H new ATOM 0 HG LEU A 77 1.601 4.592 -5.589 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.304 3.534 -7.026 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.591 2.372 -5.883 1.00 0.39 H new ATOM 0 HD13 LEU A 77 2.091 2.361 -7.590 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.975 5.418 -7.883 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.713 4.315 -8.480 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.286 5.638 -7.370 1.00 0.39 H new ATOM 981 N LEU A 78 -2.447 2.838 -4.083 1.00 0.22 N ATOM 982 CA LEU A 78 -3.584 2.091 -3.572 1.00 0.27 C ATOM 983 C LEU A 78 -4.837 2.964 -3.549 1.00 0.27 C ATOM 984 O LEU A 78 -5.941 2.504 -3.837 1.00 0.29 O ATOM 985 CB LEU A 78 -3.245 1.616 -2.169 1.00 0.36 C ATOM 986 CG LEU A 78 -4.386 0.991 -1.390 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.653 -0.423 -1.880 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.057 1.019 0.091 1.00 0.81 C ATOM 0 H LEU A 78 -1.705 2.977 -3.397 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.788 1.238 -4.219 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.436 0.889 -2.238 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -2.864 2.464 -1.601 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.298 1.565 -1.551 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.475 -0.856 -1.310 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.918 -0.398 -2.937 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.758 -1.030 -1.745 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.875 0.570 0.654 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.141 0.456 0.271 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -3.918 2.051 0.413 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.648 4.224 -3.193 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.735 5.195 -3.180 1.00 0.38 C ATOM 1002 C LEU A 79 -6.335 5.376 -4.571 1.00 0.34 C ATOM 1003 O LEU A 79 -7.504 5.725 -4.707 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.239 6.534 -2.633 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.534 6.787 -1.151 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -5.038 5.635 -0.289 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.899 8.094 -0.704 1.00 1.08 C ATOM 0 H LEU A 79 -3.745 4.603 -2.907 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.520 4.814 -2.527 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.162 6.594 -2.787 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.690 7.336 -3.218 1.00 0.48 H new ATOM 0 HG LEU A 79 -6.615 6.859 -1.028 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -5.261 5.842 0.758 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -5.536 4.714 -0.591 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -3.961 5.523 -0.416 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -5.116 8.262 0.351 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -3.820 8.042 -0.849 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -5.305 8.916 -1.293 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.534 5.119 -5.596 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.012 5.159 -6.971 1.00 0.33 C ATOM 1021 C GLU A 80 -6.943 3.979 -7.234 1.00 0.27 C ATOM 1022 O GLU A 80 -7.955 4.101 -7.918 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.824 5.104 -7.918 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.827 6.226 -7.693 1.00 0.80 C ATOM 1025 CD GLU A 80 -4.333 7.564 -8.186 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -4.259 7.824 -9.406 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -4.816 8.360 -7.356 1.00 1.86 O ATOM 0 H GLU A 80 -4.547 4.880 -5.501 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.564 6.084 -7.136 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.317 4.147 -7.799 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.185 5.148 -8.946 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.600 6.297 -6.629 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -2.894 5.985 -8.202 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.588 2.842 -6.654 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.382 1.628 -6.759 1.00 0.24 C ATOM 1036 C LEU A 81 -8.709 1.834 -6.039 1.00 0.25 C ATOM 1037 O LEU A 81 -9.777 1.528 -6.566 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.606 0.468 -6.131 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.053 -0.944 -6.517 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -5.989 -1.945 -6.105 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.381 -1.304 -5.865 1.00 1.17 C ATOM 0 H LEU A 81 -5.740 2.736 -6.097 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.581 1.396 -7.805 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.555 0.577 -6.398 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.671 0.562 -5.047 1.00 0.31 H new ATOM 0 HG LEU A 81 -7.190 -0.974 -7.598 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.309 -2.950 -6.380 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.053 -1.710 -6.612 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -5.840 -1.895 -5.026 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.669 -2.313 -6.160 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.278 -1.258 -4.781 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -9.147 -0.599 -6.187 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.618 2.375 -4.831 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.781 2.663 -4.008 1.00 0.41 C ATOM 1055 C LEU A 82 -10.612 3.805 -4.586 1.00 0.46 C ATOM 1056 O LEU A 82 -11.757 4.011 -4.190 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.315 2.993 -2.591 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.223 1.801 -1.632 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -8.754 0.535 -2.334 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.295 2.127 -0.474 1.00 1.15 C ATOM 0 H LEU A 82 -7.731 2.627 -4.395 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.425 1.783 -3.988 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.335 3.466 -2.651 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -9.998 3.728 -2.165 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.227 1.614 -1.252 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -8.704 -0.283 -1.615 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.455 0.278 -3.128 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -7.766 0.702 -2.763 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.239 1.272 0.199 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.300 2.353 -0.858 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -8.679 2.991 0.068 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.038 4.526 -5.539 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.750 5.590 -6.237 1.00 0.55 C ATOM 1074 C ASN A 83 -11.562 4.985 -7.381 1.00 0.53 C ATOM 1075 O ASN A 83 -12.332 5.662 -8.065 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.748 6.632 -6.756 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.402 7.806 -7.461 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -10.851 8.756 -6.821 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -10.423 7.768 -8.784 1.00 1.46 N ATOM 0 H ASN A 83 -9.075 4.393 -5.849 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.435 6.093 -5.554 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.158 7.005 -5.919 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.055 6.147 -7.443 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -10.822 8.545 -9.310 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -10.040 6.961 -9.277 1.00 1.46 H new