USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 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 1 LYS N :NH3+ 165:sc= 1.15 (180deg=0.722) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -124:sc= 0.0403 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -4.56! C(o=-4.6!,f=-11!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 20 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.4) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.011) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.56 K(o=-1.6,f=0.16) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0.00341 USER MOD Single : A 36 TYR OH : rot -96:sc= 1.23 USER MOD Single : A 41 THR OG1 : rot -50:sc= 0.162 USER MOD Single : A 43 SER OG : rot 180:sc= -0.0677 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0476 X(o=-0.048,f=-0.014) USER MOD Single : A 52 ASN : amide:sc= -0.305 X(o=-0.3,f=-0.26) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.548 13.740 -1.840 1.00 0.00 N ATOM 2 CA LYS A 1 -2.868 13.662 -3.295 1.00 0.00 C ATOM 3 C LYS A 1 -1.781 12.876 -4.033 1.00 0.00 C ATOM 4 O LYS A 1 -1.127 13.385 -4.922 1.00 0.00 O ATOM 5 CB LYS A 1 -2.898 15.115 -3.773 1.00 0.00 C ATOM 6 CG LYS A 1 -1.520 15.747 -3.571 1.00 0.00 C ATOM 7 CD LYS A 1 -1.240 16.735 -4.705 1.00 0.00 C ATOM 8 CE LYS A 1 0.076 16.364 -5.392 1.00 0.00 C ATOM 9 NZ LYS A 1 0.171 17.281 -6.562 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.136 14.473 -1.394 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.741 12.821 -1.392 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.543 13.980 -1.718 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.813 13.152 -3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.178 15.157 -4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.652 15.676 -3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.481 16.260 -2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.753 14.973 -3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.057 16.718 -5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.184 17.750 -4.312 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.923 16.494 -4.719 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.076 15.321 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.049 17.087 -7.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.645 17.130 -7.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.175 18.267 -6.231 1.00 0.00 H new ATOM 25 N ILE A 2 -1.586 11.638 -3.674 1.00 0.00 N ATOM 26 CA ILE A 2 -0.545 10.818 -4.354 1.00 0.00 C ATOM 27 C ILE A 2 -1.114 9.444 -4.714 1.00 0.00 C ATOM 28 O ILE A 2 -2.163 9.053 -4.242 1.00 0.00 O ATOM 29 CB ILE A 2 0.587 10.685 -3.334 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.850 10.187 -4.040 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.189 9.688 -2.243 1.00 0.00 C ATOM 32 CD1 ILE A 2 3.022 10.211 -3.060 1.00 0.00 C ATOM 0 H ILE A 2 -2.103 11.158 -2.938 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.199 11.272 -5.283 1.00 0.00 H new ATOM 0 HB ILE A 2 0.778 11.657 -2.880 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.696 9.175 -4.415 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.070 10.816 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.999 9.598 -1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.710 10.041 -1.738 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.006 8.715 -2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.923 9.857 -3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.180 11.230 -2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.800 9.564 -2.212 1.00 0.00 H new ATOM 44 N ASP A 3 -0.432 8.711 -5.547 1.00 0.00 N ATOM 45 CA ASP A 3 -0.938 7.364 -5.939 1.00 0.00 C ATOM 46 C ASP A 3 0.229 6.384 -6.069 1.00 0.00 C ATOM 47 O ASP A 3 1.271 6.715 -6.600 1.00 0.00 O ATOM 48 CB ASP A 3 -1.618 7.569 -7.295 1.00 0.00 C ATOM 49 CG ASP A 3 -2.427 8.869 -7.280 1.00 0.00 C ATOM 50 OD1 ASP A 3 -3.355 8.956 -6.493 1.00 0.00 O ATOM 51 OD2 ASP A 3 -2.103 9.754 -8.054 1.00 0.00 O ATOM 0 H ASP A 3 0.453 8.984 -5.974 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.625 6.950 -5.200 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.869 7.606 -8.086 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.272 6.725 -7.515 1.00 0.00 H new ATOM 56 N GLY A 4 0.067 5.180 -5.590 1.00 0.00 N ATOM 57 CA GLY A 4 1.173 4.189 -5.695 1.00 0.00 C ATOM 58 C GLY A 4 0.773 2.890 -4.996 1.00 0.00 C ATOM 59 O GLY A 4 -0.384 2.521 -4.961 1.00 0.00 O ATOM 0 H GLY A 4 -0.780 4.842 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.400 3.994 -6.743 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.079 4.592 -5.242 1.00 0.00 H new ATOM 63 N TYR A 5 1.725 2.189 -4.443 1.00 0.00 N ATOM 64 CA TYR A 5 1.404 0.909 -3.750 1.00 0.00 C ATOM 65 C TYR A 5 1.901 0.949 -2.302 1.00 0.00 C ATOM 66 O TYR A 5 3.086 1.060 -2.057 1.00 0.00 O ATOM 67 CB TYR A 5 2.150 -0.164 -4.543 1.00 0.00 C ATOM 68 CG TYR A 5 1.881 0.021 -6.018 1.00 0.00 C ATOM 69 CD1 TYR A 5 2.602 0.975 -6.747 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.911 -0.761 -6.657 1.00 0.00 C ATOM 71 CE1 TYR A 5 2.354 1.146 -8.114 1.00 0.00 C ATOM 72 CE2 TYR A 5 0.663 -0.590 -8.023 1.00 0.00 C ATOM 73 CZ TYR A 5 1.384 0.364 -8.752 1.00 0.00 C ATOM 74 OH TYR A 5 1.140 0.532 -10.099 1.00 0.00 O ATOM 0 H TYR A 5 2.712 2.448 -4.441 1.00 0.00 H new ATOM 0 HA TYR A 5 0.332 0.718 -3.710 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.220 -0.098 -4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.828 -1.156 -4.225 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.350 1.579 -6.254 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.354 -1.496 -6.095 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.911 1.881 -8.676 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.085 -1.194 -8.516 1.00 0.00 H new ATOM 0 HH TYR A 5 0.189 0.724 -10.238 1.00 0.00 H new ATOM 84 N PRO A 6 0.974 0.853 -1.388 1.00 0.00 N ATOM 85 CA PRO A 6 1.322 0.875 0.053 1.00 0.00 C ATOM 86 C PRO A 6 1.960 -0.455 0.462 1.00 0.00 C ATOM 87 O PRO A 6 1.479 -1.516 0.116 1.00 0.00 O ATOM 88 CB PRO A 6 -0.024 1.070 0.744 1.00 0.00 C ATOM 89 CG PRO A 6 -1.038 0.544 -0.222 1.00 0.00 C ATOM 90 CD PRO A 6 -0.470 0.718 -1.607 1.00 0.00 C ATOM 0 HA PRO A 6 2.042 1.652 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.063 0.530 1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.203 2.121 0.970 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.250 -0.506 -0.023 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.980 1.084 -0.122 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.698 -0.138 -2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.882 1.599 -2.099 1.00 0.00 H new ATOM 98 N VAL A 7 3.041 -0.410 1.194 1.00 0.00 N ATOM 99 CA VAL A 7 3.706 -1.679 1.619 1.00 0.00 C ATOM 100 C VAL A 7 4.129 -1.596 3.088 1.00 0.00 C ATOM 101 O VAL A 7 3.743 -0.695 3.806 1.00 0.00 O ATOM 102 CB VAL A 7 4.937 -1.814 0.716 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.495 -1.975 -0.742 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.811 -0.565 0.845 1.00 0.00 C ATOM 0 H VAL A 7 3.492 0.446 1.516 1.00 0.00 H new ATOM 0 HA VAL A 7 3.039 -2.536 1.529 1.00 0.00 H new ATOM 0 HB VAL A 7 5.508 -2.691 1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.374 -2.071 -1.380 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.878 -2.868 -0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.919 -1.101 -1.046 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.685 -0.665 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.238 0.313 0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.133 -0.452 1.880 1.00 0.00 H new ATOM 114 N ASP A 8 4.917 -2.533 3.539 1.00 0.00 N ATOM 115 CA ASP A 8 5.364 -2.514 4.963 1.00 0.00 C ATOM 116 C ASP A 8 6.519 -1.531 5.145 1.00 0.00 C ATOM 117 O ASP A 8 7.053 -0.999 4.192 1.00 0.00 O ATOM 118 CB ASP A 8 5.835 -3.940 5.257 1.00 0.00 C ATOM 119 CG ASP A 8 5.186 -4.435 6.551 1.00 0.00 C ATOM 120 OD1 ASP A 8 4.649 -3.612 7.274 1.00 0.00 O ATOM 121 OD2 ASP A 8 5.237 -5.629 6.797 1.00 0.00 O ATOM 0 H ASP A 8 5.271 -3.312 2.984 1.00 0.00 H new ATOM 0 HA ASP A 8 4.565 -2.199 5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.571 -4.599 4.430 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.921 -3.964 5.350 1.00 0.00 H new ATOM 126 N TYR A 9 6.914 -1.291 6.364 1.00 0.00 N ATOM 127 CA TYR A 9 8.039 -0.348 6.610 1.00 0.00 C ATOM 128 C TYR A 9 9.317 -0.884 5.960 1.00 0.00 C ATOM 129 O TYR A 9 10.257 -0.153 5.716 1.00 0.00 O ATOM 130 CB TYR A 9 8.186 -0.297 8.133 1.00 0.00 C ATOM 131 CG TYR A 9 8.714 1.056 8.559 1.00 0.00 C ATOM 132 CD1 TYR A 9 9.288 1.921 7.618 1.00 0.00 C ATOM 133 CD2 TYR A 9 8.629 1.443 9.902 1.00 0.00 C ATOM 134 CE1 TYR A 9 9.774 3.170 8.020 1.00 0.00 C ATOM 135 CE2 TYR A 9 9.117 2.692 10.304 1.00 0.00 C ATOM 136 CZ TYR A 9 9.689 3.556 9.363 1.00 0.00 C ATOM 137 OH TYR A 9 10.170 4.787 9.759 1.00 0.00 O ATOM 0 H TYR A 9 6.506 -1.708 7.201 1.00 0.00 H new ATOM 0 HA TYR A 9 7.857 0.641 6.189 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.222 -0.485 8.606 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.864 -1.082 8.467 1.00 0.00 H new ATOM 0 HD1 TYR A 9 9.355 1.624 6.582 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.187 0.777 10.628 1.00 0.00 H new ATOM 0 HE1 TYR A 9 10.215 3.837 7.294 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.052 2.989 11.340 1.00 0.00 H new ATOM 0 HH TYR A 9 10.032 4.897 10.723 1.00 0.00 H new ATOM 147 N TRP A 10 9.355 -2.157 5.674 1.00 0.00 N ATOM 148 CA TRP A 10 10.568 -2.747 5.036 1.00 0.00 C ATOM 149 C TRP A 10 10.167 -3.600 3.828 1.00 0.00 C ATOM 150 O TRP A 10 10.956 -4.364 3.310 1.00 0.00 O ATOM 151 CB TRP A 10 11.203 -3.635 6.110 1.00 0.00 C ATOM 152 CG TRP A 10 11.169 -2.951 7.440 1.00 0.00 C ATOM 153 CD1 TRP A 10 12.104 -2.087 7.900 1.00 0.00 C ATOM 154 CD2 TRP A 10 10.169 -3.069 8.489 1.00 0.00 C ATOM 155 NE1 TRP A 10 11.737 -1.666 9.167 1.00 0.00 N ATOM 156 CE2 TRP A 10 10.550 -2.244 9.573 1.00 0.00 C ATOM 157 CE3 TRP A 10 8.979 -3.805 8.602 1.00 0.00 C ATOM 158 CZ2 TRP A 10 9.775 -2.155 10.731 1.00 0.00 C ATOM 159 CZ3 TRP A 10 8.196 -3.719 9.763 1.00 0.00 C ATOM 160 CH2 TRP A 10 8.593 -2.894 10.826 1.00 0.00 C ATOM 0 H TRP A 10 8.597 -2.816 5.855 1.00 0.00 H new ATOM 0 HA TRP A 10 11.254 -1.977 4.682 1.00 0.00 H new ATOM 0 HB2 TRP A 10 10.670 -4.584 6.168 1.00 0.00 H new ATOM 0 HB3 TRP A 10 12.233 -3.865 5.838 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.990 -1.777 7.367 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.277 -1.010 9.731 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.664 -4.442 7.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.087 -1.520 11.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.283 -4.291 9.839 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.986 -2.830 11.717 1.00 0.00 H new ATOM 171 N ASN A 11 8.944 -3.488 3.383 1.00 0.00 N ATOM 172 CA ASN A 11 8.500 -4.309 2.219 1.00 0.00 C ATOM 173 C ASN A 11 8.720 -5.792 2.530 1.00 0.00 C ATOM 174 O ASN A 11 9.072 -6.575 1.669 1.00 0.00 O ATOM 175 CB ASN A 11 9.383 -3.863 1.051 1.00 0.00 C ATOM 176 CG ASN A 11 9.098 -2.395 0.725 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.001 -1.915 0.934 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.047 -1.656 0.216 1.00 0.00 N ATOM 0 H ASN A 11 8.236 -2.866 3.773 1.00 0.00 H new ATOM 0 HA ASN A 11 7.442 -4.177 1.990 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.435 -3.992 1.307 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.189 -4.485 0.177 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.867 -0.677 -0.006 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.968 -2.058 0.040 1.00 0.00 H new ATOM 185 N CYS A 12 8.532 -6.175 3.765 1.00 0.00 N ATOM 186 CA CYS A 12 8.745 -7.598 4.155 1.00 0.00 C ATOM 187 C CYS A 12 7.457 -8.419 4.024 1.00 0.00 C ATOM 188 O CYS A 12 7.440 -9.461 3.400 1.00 0.00 O ATOM 189 CB CYS A 12 9.182 -7.541 5.619 1.00 0.00 C ATOM 190 SG CYS A 12 10.922 -7.057 5.716 1.00 0.00 S ATOM 0 H CYS A 12 8.239 -5.560 4.524 1.00 0.00 H new ATOM 0 HA CYS A 12 9.481 -8.079 3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.565 -6.828 6.165 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.038 -8.513 6.090 1.00 0.00 H new ATOM 195 N LYS A 13 6.388 -7.978 4.626 1.00 0.00 N ATOM 196 CA LYS A 13 5.121 -8.767 4.550 1.00 0.00 C ATOM 197 C LYS A 13 3.954 -7.925 4.018 1.00 0.00 C ATOM 198 O LYS A 13 3.315 -8.294 3.054 1.00 0.00 O ATOM 199 CB LYS A 13 4.846 -9.200 5.990 1.00 0.00 C ATOM 200 CG LYS A 13 5.468 -10.576 6.236 1.00 0.00 C ATOM 201 CD LYS A 13 6.539 -10.468 7.324 1.00 0.00 C ATOM 202 CE LYS A 13 5.900 -9.977 8.626 1.00 0.00 C ATOM 203 NZ LYS A 13 7.000 -9.293 9.362 1.00 0.00 N ATOM 0 H LYS A 13 6.333 -7.113 5.164 1.00 0.00 H new ATOM 0 HA LYS A 13 5.219 -9.609 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.262 -8.471 6.686 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.772 -9.237 6.171 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.698 -11.286 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.908 -10.957 5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.011 -11.438 7.482 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.323 -9.779 7.010 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.074 -9.294 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.495 -10.807 9.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.638 -8.929 10.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.769 -9.969 9.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.361 -8.503 8.790 1.00 0.00 H new ATOM 217 N ARG A 14 3.656 -6.818 4.650 1.00 0.00 N ATOM 218 CA ARG A 14 2.511 -5.965 4.195 1.00 0.00 C ATOM 219 C ARG A 14 2.404 -5.956 2.662 1.00 0.00 C ATOM 220 O ARG A 14 1.817 -6.839 2.072 1.00 0.00 O ATOM 221 CB ARG A 14 2.821 -4.567 4.733 1.00 0.00 C ATOM 222 CG ARG A 14 1.679 -3.615 4.374 1.00 0.00 C ATOM 223 CD ARG A 14 0.526 -3.808 5.362 1.00 0.00 C ATOM 224 NE ARG A 14 0.890 -2.982 6.546 1.00 0.00 N ATOM 225 CZ ARG A 14 0.013 -2.775 7.492 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.130 -3.647 8.452 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.721 -1.696 7.475 1.00 0.00 N ATOM 0 H ARG A 14 4.157 -6.465 5.465 1.00 0.00 H new ATOM 0 HA ARG A 14 1.554 -6.339 4.560 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.952 -4.603 5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.758 -4.203 4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.029 -2.583 4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.337 -3.807 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.421 -3.484 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.410 -4.857 5.633 1.00 0.00 H new ATOM 0 HE ARG A 14 1.824 -2.578 6.619 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.443 -4.491 8.464 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.815 -3.485 9.190 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.610 -1.015 6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.406 -1.533 8.213 1.00 0.00 H new ATOM 241 N ILE A 15 2.961 -4.968 2.012 1.00 0.00 N ATOM 242 CA ILE A 15 2.880 -4.921 0.521 1.00 0.00 C ATOM 243 C ILE A 15 1.433 -5.108 0.056 1.00 0.00 C ATOM 244 O ILE A 15 0.698 -4.157 -0.118 1.00 0.00 O ATOM 245 CB ILE A 15 3.748 -6.086 0.045 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.217 -5.787 0.353 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.570 -6.273 -1.463 1.00 0.00 C ATOM 248 CD1 ILE A 15 6.073 -6.991 -0.042 1.00 0.00 C ATOM 0 H ILE A 15 3.466 -4.195 2.446 1.00 0.00 H new ATOM 0 HA ILE A 15 3.217 -3.965 0.121 1.00 0.00 H new ATOM 0 HB ILE A 15 3.447 -6.998 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.542 -4.901 -0.193 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.341 -5.571 1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.189 -7.104 -1.802 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.524 -6.487 -1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.870 -5.362 -1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.120 -6.780 0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.753 -7.866 0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.957 -7.186 -1.108 1.00 0.00 H new ATOM 260 N CYS A 16 1.024 -6.329 -0.151 1.00 0.00 N ATOM 261 CA CYS A 16 -0.373 -6.585 -0.606 1.00 0.00 C ATOM 262 C CYS A 16 -0.975 -7.741 0.199 1.00 0.00 C ATOM 263 O CYS A 16 -0.344 -8.760 0.402 1.00 0.00 O ATOM 264 CB CYS A 16 -0.233 -6.970 -2.076 1.00 0.00 C ATOM 265 SG CYS A 16 -1.697 -6.434 -2.993 1.00 0.00 S ATOM 0 H CYS A 16 1.598 -7.163 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.028 -5.724 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.660 -6.510 -2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.110 -8.049 -2.168 1.00 0.00 H new ATOM 270 N TRP A 17 -2.183 -7.592 0.664 1.00 0.00 N ATOM 271 CA TRP A 17 -2.810 -8.685 1.460 1.00 0.00 C ATOM 272 C TRP A 17 -3.541 -9.669 0.543 1.00 0.00 C ATOM 273 O TRP A 17 -3.239 -9.786 -0.629 1.00 0.00 O ATOM 274 CB TRP A 17 -3.798 -7.983 2.391 1.00 0.00 C ATOM 275 CG TRP A 17 -3.379 -8.198 3.810 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.954 -9.375 4.323 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.338 -7.235 4.902 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.653 -9.196 5.661 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.875 -7.893 6.065 1.00 0.00 C ATOM 280 CE3 TRP A 17 -3.655 -5.868 4.995 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.730 -7.219 7.278 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -3.512 -5.186 6.214 1.00 0.00 C ATOM 283 CH2 TRP A 17 -3.050 -5.861 7.354 1.00 0.00 C ATOM 0 H TRP A 17 -2.763 -6.764 0.528 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.069 -9.264 2.012 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.831 -6.917 2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.804 -8.373 2.234 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -2.864 -10.303 3.777 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -2.309 -9.935 6.274 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.011 -5.339 4.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.373 -7.743 8.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.759 -4.136 6.274 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.942 -5.332 8.289 1.00 0.00 H new ATOM 294 N TYR A 18 -4.501 -10.381 1.069 1.00 0.00 N ATOM 295 CA TYR A 18 -5.252 -11.359 0.233 1.00 0.00 C ATOM 296 C TYR A 18 -6.659 -10.835 -0.055 1.00 0.00 C ATOM 297 O TYR A 18 -7.231 -11.096 -1.096 1.00 0.00 O ATOM 298 CB TYR A 18 -5.320 -12.631 1.080 1.00 0.00 C ATOM 299 CG TYR A 18 -4.245 -13.592 0.636 1.00 0.00 C ATOM 300 CD1 TYR A 18 -2.951 -13.126 0.375 1.00 0.00 C ATOM 301 CD2 TYR A 18 -4.541 -14.953 0.486 1.00 0.00 C ATOM 302 CE1 TYR A 18 -1.954 -14.020 -0.036 1.00 0.00 C ATOM 303 CE2 TYR A 18 -3.546 -15.846 0.076 1.00 0.00 C ATOM 304 CZ TYR A 18 -2.251 -15.380 -0.185 1.00 0.00 C ATOM 305 OH TYR A 18 -1.270 -16.261 -0.591 1.00 0.00 O ATOM 0 H TYR A 18 -4.797 -10.327 2.043 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.773 -11.533 -0.730 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.190 -12.386 2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.301 -13.095 0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.721 -12.077 0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.539 -15.313 0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.956 -13.660 -0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.776 -16.895 -0.039 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.644 -17.166 -0.643 1.00 0.00 H new ATOM 315 N ASN A 19 -7.223 -10.101 0.861 1.00 0.00 N ATOM 316 CA ASN A 19 -8.594 -9.561 0.644 1.00 0.00 C ATOM 317 C ASN A 19 -8.522 -8.220 -0.090 1.00 0.00 C ATOM 318 O ASN A 19 -7.542 -7.506 -0.006 1.00 0.00 O ATOM 319 CB ASN A 19 -9.172 -9.375 2.046 1.00 0.00 C ATOM 320 CG ASN A 19 -9.958 -10.626 2.445 1.00 0.00 C ATOM 321 OD1 ASN A 19 -9.617 -11.723 2.049 1.00 0.00 O ATOM 322 ND2 ASN A 19 -11.003 -10.507 3.216 1.00 0.00 N ATOM 0 H ASN A 19 -6.794 -9.851 1.752 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.209 -10.224 0.035 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.369 -9.194 2.761 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.823 -8.501 2.069 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.534 -11.335 3.487 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.289 -9.586 3.548 1.00 0.00 H new ATOM 329 N ASN A 20 -9.552 -7.871 -0.810 1.00 0.00 N ATOM 330 CA ASN A 20 -9.541 -6.576 -1.547 1.00 0.00 C ATOM 331 C ASN A 20 -10.026 -5.450 -0.633 1.00 0.00 C ATOM 332 O ASN A 20 -9.808 -4.284 -0.896 1.00 0.00 O ATOM 333 CB ASN A 20 -10.509 -6.777 -2.712 1.00 0.00 C ATOM 334 CG ASN A 20 -10.092 -5.884 -3.883 1.00 0.00 C ATOM 335 OD1 ASN A 20 -10.254 -4.681 -3.833 1.00 0.00 O ATOM 336 ND2 ASN A 20 -9.556 -6.427 -4.941 1.00 0.00 N ATOM 0 H ASN A 20 -10.401 -8.426 -0.920 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.544 -6.301 -1.890 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.511 -7.822 -3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.525 -6.535 -2.400 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.273 -5.842 -5.727 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.420 -7.437 -4.983 1.00 0.00 H new ATOM 343 N LYS A 21 -10.681 -5.791 0.443 1.00 0.00 N ATOM 344 CA LYS A 21 -11.181 -4.743 1.377 1.00 0.00 C ATOM 345 C LYS A 21 -10.187 -4.547 2.524 1.00 0.00 C ATOM 346 O LYS A 21 -10.291 -3.615 3.297 1.00 0.00 O ATOM 347 CB LYS A 21 -12.510 -5.282 1.904 1.00 0.00 C ATOM 348 CG LYS A 21 -13.160 -4.241 2.818 1.00 0.00 C ATOM 349 CD LYS A 21 -14.425 -4.831 3.446 1.00 0.00 C ATOM 350 CE LYS A 21 -14.043 -5.679 4.661 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.963 -4.714 5.793 1.00 0.00 N ATOM 0 H LYS A 21 -10.892 -6.751 0.716 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.301 -3.776 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.175 -5.516 1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.346 -6.210 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.461 -3.939 3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.408 -3.345 2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.102 -4.031 3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.956 -5.441 2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.787 -6.452 4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.090 -6.185 4.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.353 -5.104 6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.564 -3.815 5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.916 -4.548 6.176 1.00 0.00 H new ATOM 365 N TYR A 22 -9.222 -5.417 2.639 1.00 0.00 N ATOM 366 CA TYR A 22 -8.221 -5.280 3.736 1.00 0.00 C ATOM 367 C TYR A 22 -7.329 -4.061 3.485 1.00 0.00 C ATOM 368 O TYR A 22 -7.260 -3.154 4.290 1.00 0.00 O ATOM 369 CB TYR A 22 -7.396 -6.566 3.686 1.00 0.00 C ATOM 370 CG TYR A 22 -7.540 -7.306 4.993 1.00 0.00 C ATOM 371 CD1 TYR A 22 -8.593 -8.212 5.172 1.00 0.00 C ATOM 372 CD2 TYR A 22 -6.621 -7.090 6.027 1.00 0.00 C ATOM 373 CE1 TYR A 22 -8.726 -8.899 6.384 1.00 0.00 C ATOM 374 CE2 TYR A 22 -6.754 -7.776 7.238 1.00 0.00 C ATOM 375 CZ TYR A 22 -7.808 -8.682 7.417 1.00 0.00 C ATOM 376 OH TYR A 22 -7.939 -9.358 8.612 1.00 0.00 O ATOM 0 H TYR A 22 -9.083 -6.217 2.021 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.692 -5.137 4.709 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.732 -7.194 2.861 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.348 -6.331 3.502 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.302 -8.380 4.375 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.808 -6.392 5.889 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.538 -9.597 6.522 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.045 -7.608 8.035 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.218 -9.091 9.220 1.00 0.00 H new ATOM 386 N CYS A 23 -6.647 -4.034 2.373 1.00 0.00 N ATOM 387 CA CYS A 23 -5.761 -2.874 2.070 1.00 0.00 C ATOM 388 C CYS A 23 -6.600 -1.606 1.881 1.00 0.00 C ATOM 389 O CYS A 23 -6.146 -0.508 2.130 1.00 0.00 O ATOM 390 CB CYS A 23 -5.050 -3.248 0.768 1.00 0.00 C ATOM 391 SG CYS A 23 -3.332 -2.683 0.835 1.00 0.00 S ATOM 0 H CYS A 23 -6.665 -4.764 1.661 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.054 -2.671 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.084 -4.327 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.561 -2.794 -0.081 1.00 0.00 H new ATOM 396 N ASN A 24 -7.823 -1.753 1.447 1.00 0.00 N ATOM 397 CA ASN A 24 -8.692 -0.558 1.245 1.00 0.00 C ATOM 398 C ASN A 24 -9.050 0.061 2.598 1.00 0.00 C ATOM 399 O ASN A 24 -9.072 1.263 2.754 1.00 0.00 O ATOM 400 CB ASN A 24 -9.945 -1.093 0.551 1.00 0.00 C ATOM 401 CG ASN A 24 -10.803 0.077 0.070 1.00 0.00 C ATOM 402 OD1 ASN A 24 -12.010 0.059 0.211 1.00 0.00 O ATOM 403 ND2 ASN A 24 -10.228 1.102 -0.497 1.00 0.00 N ATOM 0 H ASN A 24 -8.258 -2.648 1.224 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.203 0.218 0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.665 -1.723 -0.293 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.516 -1.717 1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.792 1.888 -0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.215 1.117 -0.615 1.00 0.00 H new ATOM 410 N ASP A 25 -9.329 -0.752 3.579 1.00 0.00 N ATOM 411 CA ASP A 25 -9.680 -0.204 4.920 1.00 0.00 C ATOM 412 C ASP A 25 -8.535 0.664 5.447 1.00 0.00 C ATOM 413 O ASP A 25 -8.744 1.758 5.932 1.00 0.00 O ATOM 414 CB ASP A 25 -9.882 -1.430 5.809 1.00 0.00 C ATOM 415 CG ASP A 25 -11.371 -1.595 6.118 1.00 0.00 C ATOM 416 OD1 ASP A 25 -12.169 -0.961 5.448 1.00 0.00 O ATOM 417 OD2 ASP A 25 -11.688 -2.352 7.021 1.00 0.00 O ATOM 0 H ASP A 25 -9.329 -1.770 3.511 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.569 0.426 4.892 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.502 -2.321 5.310 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.318 -1.318 6.735 1.00 0.00 H new ATOM 422 N LEU A 26 -7.324 0.185 5.349 1.00 0.00 N ATOM 423 CA LEU A 26 -6.165 0.984 5.841 1.00 0.00 C ATOM 424 C LEU A 26 -5.873 2.131 4.872 1.00 0.00 C ATOM 425 O LEU A 26 -5.621 3.247 5.277 1.00 0.00 O ATOM 426 CB LEU A 26 -4.995 0.000 5.884 1.00 0.00 C ATOM 427 CG LEU A 26 -4.901 -0.618 7.281 1.00 0.00 C ATOM 428 CD1 LEU A 26 -4.155 -1.951 7.202 1.00 0.00 C ATOM 429 CD2 LEU A 26 -4.144 0.334 8.209 1.00 0.00 C ATOM 0 H LEU A 26 -7.088 -0.724 4.950 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.351 1.432 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.135 -0.782 5.137 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.065 0.513 5.638 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.905 -0.786 7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.089 -2.390 8.197 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.693 -2.630 6.541 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.151 -1.784 6.812 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.076 -0.105 9.204 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.141 0.502 7.818 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.675 1.284 8.267 1.00 0.00 H new ATOM 441 N CYS A 27 -5.912 1.868 3.595 1.00 0.00 N ATOM 442 CA CYS A 27 -5.645 2.948 2.609 1.00 0.00 C ATOM 443 C CYS A 27 -6.653 4.080 2.805 1.00 0.00 C ATOM 444 O CYS A 27 -6.318 5.245 2.728 1.00 0.00 O ATOM 445 CB CYS A 27 -5.820 2.285 1.243 1.00 0.00 C ATOM 446 SG CYS A 27 -4.258 1.502 0.765 1.00 0.00 S ATOM 0 H CYS A 27 -6.117 0.953 3.194 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.652 3.385 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.617 1.542 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.113 3.026 0.499 1.00 0.00 H new ATOM 451 N LYS A 28 -7.884 3.748 3.075 1.00 0.00 N ATOM 452 CA LYS A 28 -8.904 4.808 3.294 1.00 0.00 C ATOM 453 C LYS A 28 -8.496 5.667 4.489 1.00 0.00 C ATOM 454 O LYS A 28 -8.815 6.836 4.566 1.00 0.00 O ATOM 455 CB LYS A 28 -10.204 4.061 3.582 1.00 0.00 C ATOM 456 CG LYS A 28 -10.698 3.388 2.301 1.00 0.00 C ATOM 457 CD LYS A 28 -11.342 4.434 1.392 1.00 0.00 C ATOM 458 CE LYS A 28 -12.818 4.094 1.185 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.553 5.337 1.547 1.00 0.00 N ATOM 0 H LYS A 28 -8.227 2.790 3.153 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.010 5.473 2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.042 3.314 4.359 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.958 4.753 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.866 2.906 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.419 2.607 2.543 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.245 5.425 1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.827 4.463 0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.016 3.805 0.153 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.123 3.258 1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.575 5.183 1.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.351 5.584 2.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.247 6.114 0.927 1.00 0.00 H new ATOM 473 N GLY A 29 -7.772 5.100 5.415 1.00 0.00 N ATOM 474 CA GLY A 29 -7.323 5.895 6.588 1.00 0.00 C ATOM 475 C GLY A 29 -6.454 7.033 6.070 1.00 0.00 C ATOM 476 O GLY A 29 -6.475 8.137 6.578 1.00 0.00 O ATOM 0 H GLY A 29 -7.474 4.125 5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.180 6.287 7.135 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.761 5.270 7.282 1.00 0.00 H new ATOM 480 N LEU A 30 -5.703 6.768 5.036 1.00 0.00 N ATOM 481 CA LEU A 30 -4.840 7.824 4.443 1.00 0.00 C ATOM 482 C LEU A 30 -5.617 8.544 3.336 1.00 0.00 C ATOM 483 O LEU A 30 -5.051 9.152 2.453 1.00 0.00 O ATOM 484 CB LEU A 30 -3.637 7.079 3.865 1.00 0.00 C ATOM 485 CG LEU A 30 -2.790 6.512 5.006 1.00 0.00 C ATOM 486 CD1 LEU A 30 -2.044 5.268 4.521 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.778 7.566 5.460 1.00 0.00 C ATOM 0 H LEU A 30 -5.651 5.859 4.575 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.530 8.576 5.168 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.974 6.273 3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.038 7.754 3.254 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.438 6.244 5.840 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.441 4.865 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.763 4.516 4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.395 5.535 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.174 7.164 6.273 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.131 7.833 4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.308 8.453 5.806 1.00 0.00 H new ATOM 499 N LYS A 31 -6.919 8.472 3.386 1.00 0.00 N ATOM 500 CA LYS A 31 -7.750 9.147 2.349 1.00 0.00 C ATOM 501 C LYS A 31 -7.573 8.476 0.983 1.00 0.00 C ATOM 502 O LYS A 31 -7.945 9.029 -0.034 1.00 0.00 O ATOM 503 CB LYS A 31 -7.241 10.590 2.311 1.00 0.00 C ATOM 504 CG LYS A 31 -8.315 11.497 1.704 1.00 0.00 C ATOM 505 CD LYS A 31 -8.687 12.593 2.705 1.00 0.00 C ATOM 506 CE LYS A 31 -8.399 13.965 2.092 1.00 0.00 C ATOM 507 NZ LYS A 31 -9.628 14.310 1.326 1.00 0.00 N ATOM 0 H LYS A 31 -7.445 7.973 4.103 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.813 9.092 2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.994 10.926 3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.326 10.648 1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.948 11.944 0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.197 10.911 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.742 12.516 2.970 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.117 12.468 3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.194 14.707 2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.525 13.931 1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.507 15.240 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.795 13.590 0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.442 14.342 1.972 1.00 0.00 H new ATOM 521 N ALA A 32 -7.022 7.290 0.939 1.00 0.00 N ATOM 522 CA ALA A 32 -6.845 6.614 -0.376 1.00 0.00 C ATOM 523 C ALA A 32 -8.143 5.892 -0.762 1.00 0.00 C ATOM 524 O ALA A 32 -8.347 4.741 -0.431 1.00 0.00 O ATOM 525 CB ALA A 32 -5.712 5.612 -0.160 1.00 0.00 C ATOM 0 H ALA A 32 -6.691 6.767 1.749 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.613 7.313 -1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.522 5.072 -1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.809 6.143 0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.995 4.905 0.619 1.00 0.00 H new ATOM 531 N ASP A 33 -9.027 6.569 -1.445 1.00 0.00 N ATOM 532 CA ASP A 33 -10.320 5.934 -1.839 1.00 0.00 C ATOM 533 C ASP A 33 -10.092 4.552 -2.459 1.00 0.00 C ATOM 534 O ASP A 33 -10.195 3.541 -1.793 1.00 0.00 O ATOM 535 CB ASP A 33 -10.937 6.886 -2.865 1.00 0.00 C ATOM 536 CG ASP A 33 -12.196 7.525 -2.276 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.118 8.024 -1.165 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.215 7.503 -2.945 1.00 0.00 O ATOM 0 H ASP A 33 -8.910 7.536 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.969 5.780 -0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.218 7.658 -3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.184 6.344 -3.777 1.00 0.00 H new ATOM 543 N SER A 34 -9.795 4.500 -3.729 1.00 0.00 N ATOM 544 CA SER A 34 -9.574 3.179 -4.389 1.00 0.00 C ATOM 545 C SER A 34 -8.285 2.534 -3.878 1.00 0.00 C ATOM 546 O SER A 34 -7.216 2.764 -4.406 1.00 0.00 O ATOM 547 CB SER A 34 -9.458 3.491 -5.880 1.00 0.00 C ATOM 548 OG SER A 34 -10.533 4.335 -6.271 1.00 0.00 O ATOM 0 H SER A 34 -9.696 5.312 -4.338 1.00 0.00 H new ATOM 0 HA SER A 34 -10.383 2.479 -4.179 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.505 3.978 -6.088 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.477 2.567 -6.459 1.00 0.00 H new ATOM 0 HG SER A 34 -10.459 4.537 -7.227 1.00 0.00 H new ATOM 554 N GLY A 35 -8.380 1.725 -2.858 1.00 0.00 N ATOM 555 CA GLY A 35 -7.162 1.062 -2.315 1.00 0.00 C ATOM 556 C GLY A 35 -7.392 -0.447 -2.246 1.00 0.00 C ATOM 557 O GLY A 35 -7.983 -0.952 -1.314 1.00 0.00 O ATOM 0 H GLY A 35 -9.250 1.495 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.303 1.281 -2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.934 1.452 -1.323 1.00 0.00 H new ATOM 561 N TYR A 36 -6.931 -1.173 -3.229 1.00 0.00 N ATOM 562 CA TYR A 36 -7.128 -2.651 -3.214 1.00 0.00 C ATOM 563 C TYR A 36 -5.779 -3.376 -3.222 1.00 0.00 C ATOM 564 O TYR A 36 -4.737 -2.777 -3.040 1.00 0.00 O ATOM 565 CB TYR A 36 -7.917 -2.963 -4.488 1.00 0.00 C ATOM 566 CG TYR A 36 -7.192 -2.401 -5.686 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.192 -3.150 -6.316 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.523 -1.129 -6.170 1.00 0.00 C ATOM 569 CE1 TYR A 36 -5.522 -2.629 -7.429 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.853 -0.607 -7.283 1.00 0.00 C ATOM 571 CZ TYR A 36 -5.852 -1.357 -7.913 1.00 0.00 C ATOM 572 OH TYR A 36 -5.192 -0.842 -9.009 1.00 0.00 O ATOM 0 H TYR A 36 -6.429 -0.808 -4.038 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.654 -2.983 -2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.039 -4.041 -4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -8.917 -2.534 -4.422 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.937 -4.131 -5.943 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.295 -0.551 -5.685 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.750 -3.208 -7.915 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.108 0.374 -7.656 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.462 -0.262 -8.708 1.00 0.00 H new ATOM 582 N CYS A 37 -5.795 -4.666 -3.424 1.00 0.00 N ATOM 583 CA CYS A 37 -4.520 -5.442 -3.434 1.00 0.00 C ATOM 584 C CYS A 37 -4.425 -6.291 -4.707 1.00 0.00 C ATOM 585 O CYS A 37 -5.323 -7.042 -5.030 1.00 0.00 O ATOM 586 CB CYS A 37 -4.609 -6.339 -2.198 1.00 0.00 C ATOM 587 SG CYS A 37 -3.211 -7.488 -2.175 1.00 0.00 S ATOM 0 H CYS A 37 -6.638 -5.218 -3.583 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.639 -4.800 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.606 -5.730 -1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.547 -6.893 -2.206 1.00 0.00 H new ATOM 592 N TRP A 38 -3.341 -6.185 -5.433 1.00 0.00 N ATOM 593 CA TRP A 38 -3.204 -6.996 -6.680 1.00 0.00 C ATOM 594 C TRP A 38 -2.785 -8.428 -6.332 1.00 0.00 C ATOM 595 O TRP A 38 -2.072 -8.662 -5.376 1.00 0.00 O ATOM 596 CB TRP A 38 -2.113 -6.300 -7.495 1.00 0.00 C ATOM 597 CG TRP A 38 -2.264 -6.654 -8.940 1.00 0.00 C ATOM 598 CD1 TRP A 38 -1.437 -7.472 -9.626 1.00 0.00 C ATOM 599 CD2 TRP A 38 -3.283 -6.215 -9.885 1.00 0.00 C ATOM 600 NE1 TRP A 38 -1.882 -7.566 -10.933 1.00 0.00 N ATOM 601 CE2 TRP A 38 -3.017 -6.809 -11.142 1.00 0.00 C ATOM 602 CE3 TRP A 38 -4.400 -5.368 -9.776 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -3.831 -6.571 -12.251 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -5.221 -5.126 -10.890 1.00 0.00 C ATOM 605 CH2 TRP A 38 -4.937 -5.727 -12.124 1.00 0.00 C ATOM 0 H TRP A 38 -2.551 -5.577 -5.218 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.141 -7.062 -7.234 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.181 -5.220 -7.366 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.129 -6.602 -7.137 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.570 -7.972 -9.221 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.427 -8.126 -11.654 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -4.628 -4.900 -8.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -3.607 -7.036 -13.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.076 -4.473 -10.795 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -5.573 -5.538 -12.976 1.00 0.00 H new ATOM 616 N GLY A 39 -3.225 -9.390 -7.100 1.00 0.00 N ATOM 617 CA GLY A 39 -2.855 -10.804 -6.808 1.00 0.00 C ATOM 618 C GLY A 39 -1.911 -11.328 -7.891 1.00 0.00 C ATOM 619 O GLY A 39 -2.215 -12.277 -8.587 1.00 0.00 O ATOM 0 H GLY A 39 -3.823 -9.257 -7.915 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.375 -10.869 -5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.752 -11.422 -6.764 1.00 0.00 H new ATOM 623 N TRP A 40 -0.767 -10.721 -8.038 1.00 0.00 N ATOM 624 CA TRP A 40 0.197 -11.188 -9.076 1.00 0.00 C ATOM 625 C TRP A 40 1.603 -10.681 -8.752 1.00 0.00 C ATOM 626 O TRP A 40 2.479 -11.438 -8.383 1.00 0.00 O ATOM 627 CB TRP A 40 -0.313 -10.585 -10.387 1.00 0.00 C ATOM 628 CG TRP A 40 0.766 -10.625 -11.415 1.00 0.00 C ATOM 629 CD1 TRP A 40 1.164 -9.569 -12.156 1.00 0.00 C ATOM 630 CD2 TRP A 40 1.586 -11.753 -11.830 1.00 0.00 C ATOM 631 NE1 TRP A 40 2.176 -9.977 -13.003 1.00 0.00 N ATOM 632 CE2 TRP A 40 2.475 -11.315 -12.838 1.00 0.00 C ATOM 633 CE3 TRP A 40 1.647 -13.102 -11.433 1.00 0.00 C ATOM 634 CZ2 TRP A 40 3.391 -12.183 -13.433 1.00 0.00 C ATOM 635 CZ3 TRP A 40 2.568 -13.979 -12.029 1.00 0.00 C ATOM 636 CH2 TRP A 40 3.439 -13.520 -13.027 1.00 0.00 C ATOM 0 H TRP A 40 -0.457 -9.922 -7.485 1.00 0.00 H new ATOM 0 HA TRP A 40 0.260 -12.275 -9.130 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.183 -11.139 -10.738 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.635 -9.556 -10.224 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.758 -8.570 -12.096 1.00 0.00 H new ATOM 0 HE1 TRP A 40 2.646 -9.364 -13.670 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.981 -13.465 -10.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.059 -11.824 -14.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 2.605 -15.012 -11.717 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.146 -14.198 -13.482 1.00 0.00 H new ATOM 647 N THR A 41 1.822 -9.405 -8.891 1.00 0.00 N ATOM 648 CA THR A 41 3.171 -8.842 -8.596 1.00 0.00 C ATOM 649 C THR A 41 3.123 -7.311 -8.627 1.00 0.00 C ATOM 650 O THR A 41 4.063 -6.661 -9.038 1.00 0.00 O ATOM 651 CB THR A 41 4.073 -9.374 -9.712 1.00 0.00 C ATOM 652 OG1 THR A 41 5.433 -9.174 -9.353 1.00 0.00 O ATOM 653 CG2 THR A 41 3.772 -8.631 -11.014 1.00 0.00 C ATOM 0 H THR A 41 1.126 -8.725 -9.196 1.00 0.00 H new ATOM 0 HA THR A 41 3.532 -9.128 -7.608 1.00 0.00 H new ATOM 0 HB THR A 41 3.886 -10.438 -9.854 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.565 -8.243 -9.076 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.416 -9.012 -11.807 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.728 -8.785 -11.288 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.957 -7.566 -10.876 1.00 0.00 H new ATOM 661 N LEU A 42 2.035 -6.732 -8.199 1.00 0.00 N ATOM 662 CA LEU A 42 1.936 -5.243 -8.211 1.00 0.00 C ATOM 663 C LEU A 42 1.720 -4.712 -6.791 1.00 0.00 C ATOM 664 O LEU A 42 1.433 -3.548 -6.592 1.00 0.00 O ATOM 665 CB LEU A 42 0.724 -4.932 -9.089 1.00 0.00 C ATOM 666 CG LEU A 42 1.168 -4.806 -10.548 1.00 0.00 C ATOM 667 CD1 LEU A 42 -0.063 -4.799 -11.456 1.00 0.00 C ATOM 668 CD2 LEU A 42 1.942 -3.499 -10.735 1.00 0.00 C ATOM 0 H LEU A 42 1.214 -7.221 -7.843 1.00 0.00 H new ATOM 0 HA LEU A 42 2.845 -4.774 -8.589 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.021 -5.722 -8.992 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.252 -4.006 -8.760 1.00 0.00 H new ATOM 0 HG LEU A 42 1.808 -5.650 -10.806 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.252 -4.709 -12.496 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.618 -5.728 -11.324 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.702 -3.955 -11.196 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.258 -3.409 -11.774 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.301 -2.656 -10.477 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.819 -3.500 -10.088 1.00 0.00 H new ATOM 680 N SER A 43 1.860 -5.552 -5.804 1.00 0.00 N ATOM 681 CA SER A 43 1.664 -5.091 -4.401 1.00 0.00 C ATOM 682 C SER A 43 0.292 -4.427 -4.246 1.00 0.00 C ATOM 683 O SER A 43 -0.535 -4.472 -5.137 1.00 0.00 O ATOM 684 CB SER A 43 2.777 -4.073 -4.162 1.00 0.00 C ATOM 685 OG SER A 43 4.037 -4.698 -4.368 1.00 0.00 O ATOM 0 H SER A 43 2.102 -6.538 -5.908 1.00 0.00 H new ATOM 0 HA SER A 43 1.701 -5.915 -3.688 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.663 -3.227 -4.839 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.715 -3.680 -3.147 1.00 0.00 H new ATOM 0 HG SER A 43 4.754 -4.047 -4.217 1.00 0.00 H new ATOM 691 N CYS A 44 0.046 -3.803 -3.126 1.00 0.00 N ATOM 692 CA CYS A 44 -1.268 -3.125 -2.929 1.00 0.00 C ATOM 693 C CYS A 44 -1.302 -1.840 -3.759 1.00 0.00 C ATOM 694 O CYS A 44 -0.275 -1.278 -4.083 1.00 0.00 O ATOM 695 CB CYS A 44 -1.337 -2.808 -1.435 1.00 0.00 C ATOM 696 SG CYS A 44 -2.941 -2.064 -1.048 1.00 0.00 S ATOM 0 H CYS A 44 0.695 -3.733 -2.342 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.112 -3.740 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.197 -3.719 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.532 -2.126 -1.160 1.00 0.00 H new ATOM 701 N TYR A 45 -2.464 -1.371 -4.120 1.00 0.00 N ATOM 702 CA TYR A 45 -2.528 -0.128 -4.942 1.00 0.00 C ATOM 703 C TYR A 45 -3.632 0.808 -4.442 1.00 0.00 C ATOM 704 O TYR A 45 -4.806 0.520 -4.561 1.00 0.00 O ATOM 705 CB TYR A 45 -2.840 -0.612 -6.361 1.00 0.00 C ATOM 706 CG TYR A 45 -2.566 0.491 -7.364 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.282 1.794 -6.929 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.599 0.205 -8.735 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.033 2.805 -7.864 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.349 1.218 -9.668 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.066 2.517 -9.233 1.00 0.00 C ATOM 712 OH TYR A 45 -1.819 3.515 -10.152 1.00 0.00 O ATOM 0 H TYR A 45 -3.364 -1.789 -3.885 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.599 0.439 -4.890 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.233 -1.486 -6.596 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.883 -0.921 -6.426 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.256 2.017 -5.873 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.817 -0.797 -9.072 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -1.815 3.808 -7.529 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.375 0.996 -10.725 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.880 3.147 -11.058 1.00 0.00 H new ATOM 722 N CYS A 46 -3.262 1.940 -3.905 1.00 0.00 N ATOM 723 CA CYS A 46 -4.287 2.907 -3.421 1.00 0.00 C ATOM 724 C CYS A 46 -4.009 4.293 -4.004 1.00 0.00 C ATOM 725 O CYS A 46 -2.872 4.692 -4.171 1.00 0.00 O ATOM 726 CB CYS A 46 -4.155 2.933 -1.896 1.00 0.00 C ATOM 727 SG CYS A 46 -4.401 1.266 -1.236 1.00 0.00 S ATOM 0 H CYS A 46 -2.294 2.236 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.293 2.618 -3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.171 3.306 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.889 3.616 -1.469 1.00 0.00 H new ATOM 732 N GLN A 47 -5.037 5.030 -4.320 1.00 0.00 N ATOM 733 CA GLN A 47 -4.831 6.390 -4.895 1.00 0.00 C ATOM 734 C GLN A 47 -5.611 7.429 -4.085 1.00 0.00 C ATOM 735 O GLN A 47 -6.681 7.160 -3.578 1.00 0.00 O ATOM 736 CB GLN A 47 -5.370 6.305 -6.322 1.00 0.00 C ATOM 737 CG GLN A 47 -4.537 5.302 -7.124 1.00 0.00 C ATOM 738 CD GLN A 47 -5.408 4.104 -7.503 1.00 0.00 C ATOM 739 OE1 GLN A 47 -6.305 4.221 -8.315 1.00 0.00 O ATOM 740 NE2 GLN A 47 -5.178 2.946 -6.947 1.00 0.00 N ATOM 0 H GLN A 47 -6.011 4.750 -4.205 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.784 6.693 -4.875 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.416 5.997 -6.309 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.332 7.286 -6.795 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.142 5.777 -8.022 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.681 4.971 -6.536 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.425 2.848 -6.266 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.751 2.139 -7.194 1.00 0.00 H new ATOM 749 N GLY A 48 -5.080 8.614 -3.957 1.00 0.00 N ATOM 750 CA GLY A 48 -5.789 9.668 -3.178 1.00 0.00 C ATOM 751 C GLY A 48 -5.253 9.685 -1.745 1.00 0.00 C ATOM 752 O GLY A 48 -5.971 9.953 -0.806 1.00 0.00 O ATOM 0 H GLY A 48 -4.186 8.898 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.642 10.642 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.862 9.474 -3.175 1.00 0.00 H new ATOM 756 N LEU A 49 -3.992 9.405 -1.574 1.00 0.00 N ATOM 757 CA LEU A 49 -3.408 9.411 -0.199 1.00 0.00 C ATOM 758 C LEU A 49 -2.471 10.616 -0.039 1.00 0.00 C ATOM 759 O LEU A 49 -2.183 11.300 -0.998 1.00 0.00 O ATOM 760 CB LEU A 49 -2.633 8.088 -0.046 1.00 0.00 C ATOM 761 CG LEU A 49 -2.097 7.600 -1.397 1.00 0.00 C ATOM 762 CD1 LEU A 49 -0.911 6.662 -1.166 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.202 6.845 -2.140 1.00 0.00 C ATOM 0 H LEU A 49 -3.340 9.172 -2.323 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.180 9.494 0.566 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.804 8.227 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.286 7.329 0.385 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.775 8.456 -1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.529 6.315 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.123 7.196 -0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.234 5.806 -0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.822 6.497 -3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.522 5.989 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.050 7.510 -2.304 1.00 0.00 H new ATOM 775 N PRO A 50 -2.028 10.845 1.171 1.00 0.00 N ATOM 776 CA PRO A 50 -1.117 11.987 1.442 1.00 0.00 C ATOM 777 C PRO A 50 0.259 11.744 0.817 1.00 0.00 C ATOM 778 O PRO A 50 0.639 10.622 0.541 1.00 0.00 O ATOM 779 CB PRO A 50 -1.024 12.018 2.966 1.00 0.00 C ATOM 780 CG PRO A 50 -1.348 10.625 3.397 1.00 0.00 C ATOM 781 CD PRO A 50 -2.324 10.080 2.389 1.00 0.00 C ATOM 0 HA PRO A 50 -1.476 12.926 1.020 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.028 12.312 3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.725 12.737 3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.448 10.012 3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.780 10.619 4.398 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.184 9.010 2.234 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.355 10.223 2.712 1.00 0.00 H new ATOM 789 N ASP A 51 1.009 12.788 0.595 1.00 0.00 N ATOM 790 CA ASP A 51 2.362 12.623 -0.007 1.00 0.00 C ATOM 791 C ASP A 51 3.245 11.782 0.919 1.00 0.00 C ATOM 792 O ASP A 51 4.281 11.285 0.525 1.00 0.00 O ATOM 793 CB ASP A 51 2.909 14.047 -0.139 1.00 0.00 C ATOM 794 CG ASP A 51 4.433 14.011 -0.269 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.910 13.647 -1.333 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.097 14.346 0.697 1.00 0.00 O ATOM 0 H ASP A 51 0.743 13.750 0.805 1.00 0.00 H new ATOM 0 HA ASP A 51 2.335 12.111 -0.969 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.473 14.534 -1.011 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.624 14.637 0.732 1.00 0.00 H new ATOM 801 N ASN A 52 2.838 11.618 2.147 1.00 0.00 N ATOM 802 CA ASN A 52 3.648 10.806 3.097 1.00 0.00 C ATOM 803 C ASN A 52 3.103 9.375 3.153 1.00 0.00 C ATOM 804 O ASN A 52 3.403 8.620 4.056 1.00 0.00 O ATOM 805 CB ASN A 52 3.483 11.501 4.450 1.00 0.00 C ATOM 806 CG ASN A 52 4.483 10.916 5.449 1.00 0.00 C ATOM 807 OD1 ASN A 52 4.099 10.394 6.476 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.761 10.984 5.190 1.00 0.00 N ATOM 0 H ASN A 52 1.980 12.011 2.534 1.00 0.00 H new ATOM 0 HA ASN A 52 4.695 10.738 2.803 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.645 12.573 4.342 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.465 11.368 4.817 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.436 10.599 5.850 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.084 11.422 4.327 1.00 0.00 H new ATOM 815 N ALA A 53 2.300 9.002 2.193 1.00 0.00 N ATOM 816 CA ALA A 53 1.732 7.622 2.186 1.00 0.00 C ATOM 817 C ALA A 53 2.853 6.580 2.119 1.00 0.00 C ATOM 818 O ALA A 53 3.712 6.636 1.263 1.00 0.00 O ATOM 819 CB ALA A 53 0.864 7.556 0.927 1.00 0.00 C ATOM 0 H ALA A 53 2.012 9.593 1.413 1.00 0.00 H new ATOM 0 HA ALA A 53 1.160 7.411 3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.409 6.568 0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.081 8.312 0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.482 7.740 0.049 1.00 0.00 H new ATOM 825 N ARG A 54 2.848 5.629 3.013 1.00 0.00 N ATOM 826 CA ARG A 54 3.912 4.582 2.994 1.00 0.00 C ATOM 827 C ARG A 54 3.704 3.650 1.798 1.00 0.00 C ATOM 828 O ARG A 54 2.886 2.752 1.835 1.00 0.00 O ATOM 829 CB ARG A 54 3.741 3.814 4.306 1.00 0.00 C ATOM 830 CG ARG A 54 5.047 3.866 5.102 1.00 0.00 C ATOM 831 CD ARG A 54 5.456 2.452 5.511 1.00 0.00 C ATOM 832 NE ARG A 54 4.438 2.038 6.514 1.00 0.00 N ATOM 833 CZ ARG A 54 3.734 0.961 6.316 1.00 0.00 C ATOM 834 NH1 ARG A 54 2.625 1.023 5.633 1.00 0.00 N ATOM 835 NH2 ARG A 54 4.143 -0.180 6.799 1.00 0.00 N ATOM 0 H ARG A 54 2.155 5.531 3.755 1.00 0.00 H new ATOM 0 HA ARG A 54 4.911 5.008 2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.929 4.247 4.890 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.469 2.779 4.101 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.833 4.323 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.920 4.489 5.987 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.464 1.779 4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.459 2.438 5.936 1.00 0.00 H new ATOM 0 HE ARG A 54 4.292 2.597 7.355 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.309 1.916 5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.074 0.179 5.478 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.012 -0.227 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 54 3.593 -1.025 6.645 1.00 0.00 H new ATOM 849 N ILE A 55 4.431 3.858 0.735 1.00 0.00 N ATOM 850 CA ILE A 55 4.266 2.985 -0.464 1.00 0.00 C ATOM 851 C ILE A 55 5.631 2.620 -1.052 1.00 0.00 C ATOM 852 O ILE A 55 6.643 2.704 -0.386 1.00 0.00 O ATOM 853 CB ILE A 55 3.450 3.825 -1.450 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.037 5.234 -1.525 1.00 0.00 C ATOM 855 CG2 ILE A 55 1.998 3.903 -0.975 1.00 0.00 C ATOM 856 CD1 ILE A 55 5.405 5.180 -2.203 1.00 0.00 C ATOM 0 H ILE A 55 5.132 4.594 0.644 1.00 0.00 H new ATOM 0 HA ILE A 55 3.772 2.043 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 55 3.485 3.363 -2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.368 5.889 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.132 5.654 -0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.417 4.501 -1.677 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.579 2.898 -0.920 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.962 4.365 0.012 1.00 0.00 H new ATOM 0 HD11 ILE A 55 5.824 6.185 -2.257 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.072 4.539 -1.626 1.00 0.00 H new ATOM 0 HD13 ILE A 55 5.296 4.778 -3.210 1.00 0.00 H new ATOM 868 N LYS A 56 5.647 2.200 -2.290 1.00 0.00 N ATOM 869 CA LYS A 56 6.927 1.801 -2.961 1.00 0.00 C ATOM 870 C LYS A 56 8.122 2.579 -2.402 1.00 0.00 C ATOM 871 O LYS A 56 8.402 3.689 -2.811 1.00 0.00 O ATOM 872 CB LYS A 56 6.718 2.137 -4.437 1.00 0.00 C ATOM 873 CG LYS A 56 6.278 0.881 -5.190 1.00 0.00 C ATOM 874 CD LYS A 56 6.824 0.923 -6.619 1.00 0.00 C ATOM 875 CE LYS A 56 6.857 -0.494 -7.196 1.00 0.00 C ATOM 876 NZ LYS A 56 7.852 -0.434 -8.302 1.00 0.00 N ATOM 0 H LYS A 56 4.816 2.114 -2.876 1.00 0.00 H new ATOM 0 HA LYS A 56 7.150 0.747 -2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.964 2.918 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.641 2.526 -4.866 1.00 0.00 H new ATOM 0 HG2 LYS A 56 6.642 -0.009 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.190 0.817 -5.207 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.199 1.565 -7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.826 1.352 -6.624 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.150 -1.222 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.876 -0.794 -7.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 7.932 -1.370 -8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.543 0.262 -9.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.778 -0.152 -7.921 1.00 0.00 H new ATOM 890 N ARG A 57 8.833 1.996 -1.475 1.00 0.00 N ATOM 891 CA ARG A 57 10.017 2.687 -0.890 1.00 0.00 C ATOM 892 C ARG A 57 11.302 1.976 -1.316 1.00 0.00 C ATOM 893 O ARG A 57 12.393 2.365 -0.949 1.00 0.00 O ATOM 894 CB ARG A 57 9.826 2.582 0.622 1.00 0.00 C ATOM 895 CG ARG A 57 9.067 3.809 1.117 1.00 0.00 C ATOM 896 CD ARG A 57 8.232 3.434 2.343 1.00 0.00 C ATOM 897 NE ARG A 57 9.155 3.591 3.501 1.00 0.00 N ATOM 898 CZ ARG A 57 10.015 2.649 3.785 1.00 0.00 C ATOM 899 NH1 ARG A 57 9.676 1.395 3.660 1.00 0.00 N ATOM 900 NH2 ARG A 57 11.214 2.964 4.195 1.00 0.00 N ATOM 0 H ARG A 57 8.644 1.068 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 57 10.099 3.722 -1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.275 1.674 0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.794 2.513 1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.767 4.605 1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 57 8.421 4.193 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.362 4.083 2.441 1.00 0.00 H new ATOM 0 HD3 ARG A 57 7.861 2.412 2.270 1.00 0.00 H new ATOM 0 HE ARG A 57 9.116 4.435 4.073 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.739 1.149 3.340 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.348 0.660 3.882 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.478 3.944 4.293 1.00 0.00 H new ATOM 0 HH22 ARG A 57 11.886 2.230 4.417 1.00 0.00 H new ATOM 914 N SER A 58 11.177 0.936 -2.089 1.00 0.00 N ATOM 915 CA SER A 58 12.382 0.189 -2.547 1.00 0.00 C ATOM 916 C SER A 58 13.066 -0.494 -1.360 1.00 0.00 C ATOM 917 O SER A 58 12.702 -0.292 -0.219 1.00 0.00 O ATOM 918 CB SER A 58 13.295 1.250 -3.156 1.00 0.00 C ATOM 919 OG SER A 58 13.999 0.688 -4.255 1.00 0.00 O ATOM 0 H SER A 58 10.287 0.568 -2.426 1.00 0.00 H new ATOM 0 HA SER A 58 12.135 -0.596 -3.262 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.707 2.107 -3.486 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.998 1.615 -2.407 1.00 0.00 H new ATOM 0 HG SER A 58 14.585 1.367 -4.650 1.00 0.00 H new ATOM 925 N GLY A 59 14.056 -1.304 -1.622 1.00 0.00 N ATOM 926 CA GLY A 59 14.765 -2.001 -0.511 1.00 0.00 C ATOM 927 C GLY A 59 14.030 -3.299 -0.168 1.00 0.00 C ATOM 928 O GLY A 59 12.951 -3.283 0.389 1.00 0.00 O ATOM 0 H GLY A 59 14.404 -1.513 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.793 -2.219 -0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.812 -1.355 0.366 1.00 0.00 H new ATOM 932 N ARG A 60 14.606 -4.424 -0.499 1.00 0.00 N ATOM 933 CA ARG A 60 13.941 -5.722 -0.191 1.00 0.00 C ATOM 934 C ARG A 60 13.488 -5.753 1.271 1.00 0.00 C ATOM 935 O ARG A 60 13.681 -4.810 2.012 1.00 0.00 O ATOM 936 CB ARG A 60 15.012 -6.785 -0.442 1.00 0.00 C ATOM 937 CG ARG A 60 15.383 -6.798 -1.926 1.00 0.00 C ATOM 938 CD ARG A 60 14.481 -7.786 -2.668 1.00 0.00 C ATOM 939 NE ARG A 60 15.181 -9.098 -2.569 1.00 0.00 N ATOM 940 CZ ARG A 60 16.381 -9.239 -3.064 1.00 0.00 C ATOM 941 NH1 ARG A 60 16.538 -9.430 -4.347 1.00 0.00 N ATOM 942 NH2 ARG A 60 17.421 -9.192 -2.280 1.00 0.00 N ATOM 0 H ARG A 60 15.508 -4.499 -0.969 1.00 0.00 H new ATOM 0 HA ARG A 60 13.053 -5.885 -0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 60 15.895 -6.576 0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.644 -7.765 -0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 60 15.272 -5.799 -2.348 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.428 -7.081 -2.048 1.00 0.00 H new ATOM 0 HD2 ARG A 60 13.490 -7.832 -2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.343 -7.490 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 60 14.722 -9.887 -2.114 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.724 -9.469 -4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 60 17.475 -9.540 -4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 60 17.298 -9.045 -1.278 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.358 -9.302 -2.668 1.00 0.00 H new ATOM 956 N CYS A 61 12.891 -6.835 1.693 1.00 0.00 N ATOM 957 CA CYS A 61 12.429 -6.928 3.108 1.00 0.00 C ATOM 958 C CYS A 61 13.505 -6.379 4.052 1.00 0.00 C ATOM 959 O CYS A 61 14.431 -7.072 4.423 1.00 0.00 O ATOM 960 CB CYS A 61 12.220 -8.422 3.355 1.00 0.00 C ATOM 961 SG CYS A 61 11.927 -8.703 5.117 1.00 0.00 S ATOM 0 H CYS A 61 12.703 -7.658 1.120 1.00 0.00 H new ATOM 0 HA CYS A 61 11.522 -6.351 3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 61 11.373 -8.783 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.095 -8.982 3.027 1.00 0.00 H new ATOM 966 N ARG A 62 13.389 -5.139 4.445 1.00 0.00 N ATOM 967 CA ARG A 62 14.405 -4.551 5.365 1.00 0.00 C ATOM 968 C ARG A 62 14.087 -4.927 6.816 1.00 0.00 C ATOM 969 O ARG A 62 14.116 -4.097 7.704 1.00 0.00 O ATOM 970 CB ARG A 62 14.290 -3.039 5.164 1.00 0.00 C ATOM 971 CG ARG A 62 15.582 -2.503 4.544 1.00 0.00 C ATOM 972 CD ARG A 62 16.122 -1.360 5.406 1.00 0.00 C ATOM 973 NE ARG A 62 15.989 -0.143 4.558 1.00 0.00 N ATOM 974 CZ ARG A 62 14.841 0.471 4.474 1.00 0.00 C ATOM 975 NH1 ARG A 62 14.242 0.887 5.557 1.00 0.00 N ATOM 976 NH2 ARG A 62 14.291 0.670 3.307 1.00 0.00 N ATOM 0 H ARG A 62 12.636 -4.509 4.169 1.00 0.00 H new ATOM 0 HA ARG A 62 15.411 -4.915 5.158 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.443 -2.812 4.517 1.00 0.00 H new ATOM 0 HB3 ARG A 62 14.102 -2.548 6.119 1.00 0.00 H new ATOM 0 HG2 ARG A 62 16.322 -3.300 4.472 1.00 0.00 H new ATOM 0 HG3 ARG A 62 15.393 -2.151 3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 62 15.554 -1.261 6.331 1.00 0.00 H new ATOM 0 HD3 ARG A 62 17.161 -1.534 5.687 1.00 0.00 H new ATOM 0 HE ARG A 62 16.795 0.210 4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 62 14.672 0.732 6.469 1.00 0.00 H new ATOM 0 HH12 ARG A 62 13.344 1.367 5.491 1.00 0.00 H new ATOM 0 HH21 ARG A 62 14.759 0.345 2.461 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.393 1.150 3.241 1.00 0.00 H new ATOM 990 N ALA A 63 13.784 -6.172 7.064 1.00 0.00 N ATOM 991 CA ALA A 63 13.464 -6.602 8.456 1.00 0.00 C ATOM 992 C ALA A 63 13.260 -8.119 8.505 1.00 0.00 C ATOM 993 CB ALA A 63 12.167 -5.875 8.810 1.00 0.00 C ATOM 0 H ALA A 63 13.744 -6.911 6.362 1.00 0.00 H new ATOM 0 HA ALA A 63 14.266 -6.365 9.156 1.00 0.00 H new ATOM 0 HB1 ALA A 63 11.866 -6.141 9.823 1.00 0.00 H new ATOM 0 HB2 ALA A 63 12.325 -4.798 8.749 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.384 -6.167 8.110 1.00 0.00 H new TER 999 ALA A 63