USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 ASN : amide:sc= -0.838 K(o=-1.2,f=-2.3) USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -0.405 F(o=-2.3,f=-1.2) USER MOD Set 2.1: A 8 GLN : amide:sc= 1.45 K(o=2.7,f=2.1) USER MOD Set 2.2: A 14 TYR OH : rot 134:sc= 1.21 USER MOD Set 2.3: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 5 TYR OH : rot -15:sc= 0 USER MOD Set 3.2: A 40 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00482) USER MOD Single : A 1 VAL N :NH3+ -178:sc= -0.218 (180deg=-0.219) USER MOD Single : A 15 HIS : no HD1:sc=-0.00595 X(o=-0.006,f=-0.012) USER MOD Single : A 20 SER OG : rot 170:sc= 0.0082 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0758 USER MOD Single : A 25 THR OG1 : rot 48:sc= 1.35 USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0.0493 (180deg=-0.0344) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0509 USER MOD Single : A 34 SER OG : rot 3:sc= 1.21 USER MOD Single : A 36 HIS :FLIP+bothHN:sc= -0.16 F(o=-2,f=-0.16) USER MOD Single : A 50 ASN : amide:sc= 0.952 K(o=0.95,f=-2.7!) USER MOD Single : A 55 ASN : amide:sc= -0.272 K(o=-0.27,f=-0.82) USER MOD Single : A 64 LYS NZ :NH3+ -147:sc= 0.046 (180deg=0) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -0.954 F(o=-2!,f=-0.95) USER MOD Single : A 67 SER OG : rot 92:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.116 12.081 5.633 1.00 0.00 N ATOM 2 CA VAL A 1 6.567 10.873 4.971 1.00 0.00 C ATOM 3 C VAL A 1 5.478 10.267 5.815 1.00 0.00 C ATOM 4 O VAL A 1 5.269 10.650 6.968 1.00 0.00 O ATOM 5 CB VAL A 1 7.655 9.829 4.683 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.619 10.360 3.601 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.397 9.385 5.964 1.00 0.00 C ATOM 0 H1 VAL A 1 7.843 12.510 5.025 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.351 12.767 5.794 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.540 11.815 6.545 1.00 0.00 H new ATOM 0 HA VAL A 1 6.152 11.186 4.013 1.00 0.00 H new ATOM 0 HB VAL A 1 7.172 8.931 4.298 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.388 9.614 3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.063 10.561 2.685 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.087 11.280 3.951 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.156 8.646 5.707 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.873 10.249 6.427 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.685 8.946 6.663 1.00 0.00 H new ATOM 19 N ARG A 2 4.759 9.283 5.236 1.00 0.00 N ATOM 20 CA ARG A 2 3.776 8.490 5.927 1.00 0.00 C ATOM 21 C ARG A 2 4.310 7.087 5.916 1.00 0.00 C ATOM 22 O ARG A 2 5.228 6.768 5.151 1.00 0.00 O ATOM 23 CB ARG A 2 2.384 8.519 5.236 1.00 0.00 C ATOM 24 CG ARG A 2 2.403 8.019 3.779 1.00 0.00 C ATOM 25 CD ARG A 2 1.863 9.006 2.732 1.00 0.00 C ATOM 26 NE ARG A 2 0.360 8.947 2.685 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.460 9.914 3.201 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.040 10.996 3.863 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.812 9.789 3.048 1.00 0.00 N ATOM 0 H ARG A 2 4.864 9.029 4.254 1.00 0.00 H new ATOM 0 HA ARG A 2 3.622 8.884 6.932 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.690 7.906 5.812 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.000 9.539 5.255 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.429 7.762 3.515 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.819 7.100 3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.187 10.018 2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.274 8.767 1.751 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.074 8.137 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.048 11.099 3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.594 11.702 4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.197 8.983 2.555 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.436 10.501 3.427 1.00 0.00 H new ATOM 43 N ASP A 3 3.721 6.204 6.749 1.00 0.00 N ATOM 44 CA ASP A 3 3.999 4.797 6.740 1.00 0.00 C ATOM 45 C ASP A 3 2.595 4.322 6.873 1.00 0.00 C ATOM 46 O ASP A 3 1.851 4.896 7.673 1.00 0.00 O ATOM 47 CB ASP A 3 4.800 4.277 7.965 1.00 0.00 C ATOM 48 CG ASP A 3 6.114 5.046 8.113 1.00 0.00 C ATOM 49 OD1 ASP A 3 6.901 5.065 7.132 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.344 5.629 9.206 1.00 0.00 O ATOM 0 H ASP A 3 3.031 6.477 7.449 1.00 0.00 H new ATOM 0 HA ASP A 3 4.599 4.481 5.886 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.203 4.388 8.870 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.006 3.213 7.847 1.00 0.00 H new ATOM 55 N GLY A 4 2.147 3.352 6.057 1.00 0.00 N ATOM 56 CA GLY A 4 0.834 2.815 6.248 1.00 0.00 C ATOM 57 C GLY A 4 0.892 1.537 5.503 1.00 0.00 C ATOM 58 O GLY A 4 1.954 1.157 5.006 1.00 0.00 O ATOM 0 H GLY A 4 2.676 2.947 5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.610 2.658 7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.064 3.479 5.854 1.00 0.00 H new ATOM 62 N TYR A 5 -0.282 0.905 5.297 1.00 0.00 N ATOM 63 CA TYR A 5 -0.442 -0.071 4.249 1.00 0.00 C ATOM 64 C TYR A 5 -0.642 0.764 3.014 1.00 0.00 C ATOM 65 O TYR A 5 -1.235 1.834 3.096 1.00 0.00 O ATOM 66 CB TYR A 5 -1.660 -1.011 4.452 1.00 0.00 C ATOM 67 CG TYR A 5 -1.272 -2.170 5.329 1.00 0.00 C ATOM 68 CD1 TYR A 5 -1.279 -2.061 6.730 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.841 -3.372 4.748 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.798 -3.111 7.528 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.347 -4.417 5.535 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.293 -4.276 6.928 1.00 0.00 C ATOM 73 OH TYR A 5 0.321 -5.277 7.711 1.00 0.00 O ATOM 0 H TYR A 5 -1.121 1.067 5.853 1.00 0.00 H new ATOM 0 HA TYR A 5 0.418 -0.739 4.210 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.484 -0.460 4.906 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.014 -1.376 3.488 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.657 -1.163 7.196 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.892 -3.492 3.676 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.816 -3.023 8.604 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.008 -5.331 5.070 1.00 0.00 H new ATOM 0 HH TYR A 5 0.532 -4.916 8.597 1.00 0.00 H new ATOM 83 N ILE A 6 -0.085 0.331 1.867 1.00 0.00 N ATOM 84 CA ILE A 6 -0.263 0.958 0.583 1.00 0.00 C ATOM 85 C ILE A 6 -1.450 0.296 -0.077 1.00 0.00 C ATOM 86 O ILE A 6 -1.757 -0.884 0.160 1.00 0.00 O ATOM 87 CB ILE A 6 1.014 0.982 -0.276 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.905 1.931 -1.503 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.490 -0.448 -0.612 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.171 2.054 -2.352 1.00 0.00 C ATOM 0 H ILE A 6 0.517 -0.492 1.828 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.471 2.020 0.711 1.00 0.00 H new ATOM 0 HB ILE A 6 1.807 1.426 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.093 1.581 -2.141 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.627 2.924 -1.149 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.394 -0.397 -1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.703 -0.987 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.710 -0.971 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.988 2.738 -3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.985 2.438 -1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.443 1.074 -2.744 1.00 0.00 H new ATOM 102 N ALA A 7 -2.118 1.110 -0.929 1.00 0.00 N ATOM 103 CA ALA A 7 -3.258 0.844 -1.735 1.00 0.00 C ATOM 104 C ALA A 7 -3.084 1.943 -2.722 1.00 0.00 C ATOM 105 O ALA A 7 -2.187 2.768 -2.541 1.00 0.00 O ATOM 106 CB ALA A 7 -4.582 1.126 -1.020 1.00 0.00 C ATOM 0 H ALA A 7 -1.807 2.073 -1.057 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.308 -0.189 -2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.412 0.903 -1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.655 0.501 -0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.622 2.176 -0.730 1.00 0.00 H new ATOM 112 N GLN A 8 -3.964 1.992 -3.742 1.00 0.00 N ATOM 113 CA GLN A 8 -4.062 3.081 -4.677 1.00 0.00 C ATOM 114 C GLN A 8 -4.943 4.115 -4.013 1.00 0.00 C ATOM 115 O GLN A 8 -5.705 3.747 -3.116 1.00 0.00 O ATOM 116 CB GLN A 8 -4.752 2.648 -6.008 1.00 0.00 C ATOM 117 CG GLN A 8 -3.807 2.416 -7.198 1.00 0.00 C ATOM 118 CD GLN A 8 -2.652 1.493 -6.820 1.00 0.00 C ATOM 119 OE1 GLN A 8 -1.501 1.953 -6.853 1.00 0.00 O ATOM 120 NE2 GLN A 8 -2.943 0.208 -6.464 1.00 0.00 N ATOM 0 H GLN A 8 -4.634 1.245 -3.925 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.065 3.446 -4.923 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.310 1.730 -5.825 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.478 3.412 -6.286 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.365 1.982 -8.028 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.413 3.372 -7.543 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.911 -0.112 -6.456 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.192 -0.432 -6.206 1.00 0.00 H new ATOM 129 N PRO A 9 -4.886 5.379 -4.450 1.00 0.00 N ATOM 130 CA PRO A 9 -5.804 6.416 -4.020 1.00 0.00 C ATOM 131 C PRO A 9 -7.230 6.063 -4.410 1.00 0.00 C ATOM 132 O PRO A 9 -7.516 6.070 -5.610 1.00 0.00 O ATOM 133 CB PRO A 9 -5.331 7.676 -4.765 1.00 0.00 C ATOM 134 CG PRO A 9 -3.826 7.457 -4.943 1.00 0.00 C ATOM 135 CD PRO A 9 -3.726 5.944 -5.148 1.00 0.00 C ATOM 0 HA PRO A 9 -5.806 6.550 -2.938 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.835 7.785 -5.725 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.538 8.580 -4.192 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.435 8.008 -5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.263 7.785 -4.069 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.743 5.689 -6.208 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.794 5.553 -4.741 1.00 0.00 H new ATOM 143 N GLU A 10 -8.151 5.745 -3.473 1.00 0.00 N ATOM 144 CA GLU A 10 -8.020 5.723 -2.041 1.00 0.00 C ATOM 145 C GLU A 10 -8.591 4.410 -1.638 1.00 0.00 C ATOM 146 O GLU A 10 -9.689 4.076 -2.081 1.00 0.00 O ATOM 147 CB GLU A 10 -8.899 6.810 -1.385 1.00 0.00 C ATOM 148 CG GLU A 10 -8.313 8.229 -1.463 1.00 0.00 C ATOM 149 CD GLU A 10 -6.997 8.290 -0.692 1.00 0.00 C ATOM 150 OE1 GLU A 10 -7.000 7.942 0.518 1.00 0.00 O ATOM 151 OE2 GLU A 10 -5.969 8.684 -1.306 1.00 0.00 O ATOM 0 H GLU A 10 -9.093 5.473 -3.755 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.984 5.885 -1.743 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.878 6.807 -1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.056 6.551 -0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.148 8.507 -2.504 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.021 8.947 -1.049 1.00 0.00 H new ATOM 158 N ASN A 11 -7.864 3.637 -0.787 1.00 0.00 N ATOM 159 CA ASN A 11 -8.365 2.420 -0.167 1.00 0.00 C ATOM 160 C ASN A 11 -8.590 1.328 -1.188 1.00 0.00 C ATOM 161 O ASN A 11 -9.265 0.326 -0.957 1.00 0.00 O ATOM 162 CB ASN A 11 -9.647 2.721 0.645 1.00 0.00 C ATOM 163 CG ASN A 11 -10.035 1.643 1.660 1.00 0.00 C ATOM 164 OD1 ASN A 11 -9.346 0.653 1.918 1.00 0.00 O ATOM 165 ND2 ASN A 11 -11.203 1.931 2.312 1.00 0.00 N ATOM 0 H ASN A 11 -6.905 3.860 -0.521 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.607 2.050 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.512 3.665 1.173 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.475 2.860 -0.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.541 1.313 3.050 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.736 2.763 2.060 1.00 0.00 H new ATOM 172 N CYS A 12 -8.001 1.498 -2.379 1.00 0.00 N ATOM 173 CA CYS A 12 -8.122 0.535 -3.446 1.00 0.00 C ATOM 174 C CYS A 12 -6.900 -0.303 -3.334 1.00 0.00 C ATOM 175 O CYS A 12 -5.856 0.050 -3.883 1.00 0.00 O ATOM 176 CB CYS A 12 -8.226 1.197 -4.830 1.00 0.00 C ATOM 177 SG CYS A 12 -9.732 2.211 -4.924 1.00 0.00 S ATOM 0 H CYS A 12 -7.431 2.310 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.038 -0.048 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.348 1.817 -5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.243 0.433 -5.607 1.00 0.00 H new ATOM 182 N VAL A 13 -7.001 -1.381 -2.521 1.00 0.00 N ATOM 183 CA VAL A 13 -5.877 -2.069 -1.949 1.00 0.00 C ATOM 184 C VAL A 13 -4.916 -2.631 -2.952 1.00 0.00 C ATOM 185 O VAL A 13 -5.227 -2.840 -4.124 1.00 0.00 O ATOM 186 CB VAL A 13 -6.259 -3.130 -0.932 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.981 -2.455 0.249 1.00 0.00 C ATOM 188 CG2 VAL A 13 -7.103 -4.237 -1.586 1.00 0.00 C ATOM 0 H VAL A 13 -7.898 -1.786 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.353 -1.275 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.363 -3.618 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.259 -3.210 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.317 -1.725 0.712 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.878 -1.952 -0.112 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.364 -4.985 -0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.014 -3.804 -2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.530 -4.708 -2.385 1.00 0.00 H new ATOM 198 N TYR A 14 -3.687 -2.869 -2.465 1.00 0.00 N ATOM 199 CA TYR A 14 -2.638 -3.485 -3.211 1.00 0.00 C ATOM 200 C TYR A 14 -2.729 -4.938 -2.845 1.00 0.00 C ATOM 201 O TYR A 14 -3.705 -5.385 -2.248 1.00 0.00 O ATOM 202 CB TYR A 14 -1.254 -2.893 -2.821 1.00 0.00 C ATOM 203 CG TYR A 14 -0.694 -2.074 -3.952 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.442 -2.630 -5.221 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.465 -0.706 -3.759 1.00 0.00 C ATOM 206 CE1 TYR A 14 0.002 -1.818 -6.276 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.012 0.105 -4.799 1.00 0.00 C ATOM 208 CZ TYR A 14 0.225 -0.453 -6.061 1.00 0.00 C ATOM 209 OH TYR A 14 0.539 0.397 -7.140 1.00 0.00 O ATOM 0 H TYR A 14 -3.414 -2.622 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.737 -3.321 -4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.355 -2.273 -1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.564 -3.699 -2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.591 -3.687 -5.383 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.643 -0.271 -2.787 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.171 -2.246 -7.253 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.155 1.159 -4.632 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.004 1.211 -7.084 1.00 0.00 H new ATOM 219 N HIS A 15 -1.702 -5.722 -3.178 1.00 0.00 N ATOM 220 CA HIS A 15 -1.598 -7.074 -2.752 1.00 0.00 C ATOM 221 C HIS A 15 -0.116 -7.126 -2.735 1.00 0.00 C ATOM 222 O HIS A 15 0.531 -6.134 -3.080 1.00 0.00 O ATOM 223 CB HIS A 15 -2.191 -8.135 -3.709 1.00 0.00 C ATOM 224 CG HIS A 15 -3.694 -8.064 -3.764 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.379 -7.273 -4.650 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.612 -8.628 -2.945 1.00 0.00 C ATOM 227 CE1 HIS A 15 -5.671 -7.355 -4.371 1.00 0.00 C ATOM 228 NE2 HIS A 15 -5.842 -8.174 -3.341 1.00 0.00 N ATOM 0 H HIS A 15 -0.923 -5.410 -3.758 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.145 -7.306 -1.838 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.784 -7.989 -4.710 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.886 -9.129 -3.382 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.412 -9.309 -2.131 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.459 -6.838 -4.898 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.736 -8.423 -2.917 1.00 0.00 H new ATOM 237 N CYS A 16 0.450 -8.259 -2.323 1.00 0.00 N ATOM 238 CA CYS A 16 1.840 -8.445 -2.150 1.00 0.00 C ATOM 239 C CYS A 16 1.806 -9.920 -2.277 1.00 0.00 C ATOM 240 O CYS A 16 0.737 -10.515 -2.100 1.00 0.00 O ATOM 241 CB CYS A 16 2.311 -8.006 -0.743 1.00 0.00 C ATOM 242 SG CYS A 16 4.086 -8.145 -0.433 1.00 0.00 S ATOM 0 H CYS A 16 -0.094 -9.092 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 16 2.506 -7.894 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.014 -6.969 -0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.783 -8.604 -0.000 1.00 0.00 H new ATOM 247 N PHE A 17 2.943 -10.529 -2.633 1.00 0.00 N ATOM 248 CA PHE A 17 3.034 -11.930 -2.880 1.00 0.00 C ATOM 249 C PHE A 17 4.019 -12.327 -1.827 1.00 0.00 C ATOM 250 O PHE A 17 5.100 -11.730 -1.848 1.00 0.00 O ATOM 251 CB PHE A 17 3.631 -12.236 -4.279 1.00 0.00 C ATOM 252 CG PHE A 17 2.865 -11.540 -5.387 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.454 -11.507 -5.414 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.569 -10.897 -6.423 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.771 -10.825 -6.430 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.887 -10.229 -7.448 1.00 0.00 C ATOM 257 CZ PHE A 17 1.488 -10.187 -7.448 1.00 0.00 C ATOM 0 H PHE A 17 3.827 -10.034 -2.753 1.00 0.00 H new ATOM 0 HA PHE A 17 2.072 -12.441 -2.856 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.674 -11.920 -4.305 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.619 -13.312 -4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.894 -12.014 -4.642 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.649 -10.919 -6.427 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.308 -10.792 -6.427 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.441 -9.746 -8.239 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.963 -9.663 -8.233 1.00 0.00 H new ATOM 267 N PRO A 18 3.742 -13.241 -0.892 1.00 0.00 N ATOM 268 CA PRO A 18 4.657 -13.546 0.198 1.00 0.00 C ATOM 269 C PRO A 18 6.027 -13.954 -0.280 1.00 0.00 C ATOM 270 O PRO A 18 6.133 -14.764 -1.196 1.00 0.00 O ATOM 271 CB PRO A 18 3.950 -14.680 0.934 1.00 0.00 C ATOM 272 CG PRO A 18 2.472 -14.277 0.861 1.00 0.00 C ATOM 273 CD PRO A 18 2.362 -13.552 -0.491 1.00 0.00 C ATOM 0 HA PRO A 18 4.855 -12.678 0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.129 -15.643 0.456 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.293 -14.767 1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.817 -15.147 0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.192 -13.626 1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.871 -14.181 -1.233 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.767 -12.643 -0.400 1.00 0.00 H new ATOM 281 N GLY A 19 7.074 -13.323 0.284 1.00 0.00 N ATOM 282 CA GLY A 19 8.378 -13.271 -0.316 1.00 0.00 C ATOM 283 C GLY A 19 8.637 -11.804 -0.391 1.00 0.00 C ATOM 284 O GLY A 19 9.678 -11.330 0.057 1.00 0.00 O ATOM 0 H GLY A 19 7.016 -12.836 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.125 -13.785 0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.391 -13.737 -1.301 1.00 0.00 H new ATOM 288 N SER A 20 7.633 -11.063 -0.916 1.00 0.00 N ATOM 289 CA SER A 20 7.518 -9.623 -0.988 1.00 0.00 C ATOM 290 C SER A 20 7.974 -9.100 -2.312 1.00 0.00 C ATOM 291 O SER A 20 7.702 -7.942 -2.630 1.00 0.00 O ATOM 292 CB SER A 20 8.150 -8.780 0.151 1.00 0.00 C ATOM 293 OG SER A 20 7.723 -9.249 1.428 1.00 0.00 O ATOM 0 H SER A 20 6.820 -11.517 -1.332 1.00 0.00 H new ATOM 0 HA SER A 20 6.446 -9.484 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.237 -8.830 0.086 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.871 -7.733 0.032 1.00 0.00 H new ATOM 0 HG SER A 20 8.252 -8.815 2.130 1.00 0.00 H new ATOM 299 N SER A 21 8.646 -9.948 -3.122 1.00 0.00 N ATOM 300 CA SER A 21 9.402 -9.615 -4.305 1.00 0.00 C ATOM 301 C SER A 21 8.744 -8.646 -5.257 1.00 0.00 C ATOM 302 O SER A 21 9.353 -7.665 -5.679 1.00 0.00 O ATOM 303 CB SER A 21 9.776 -10.912 -5.061 1.00 0.00 C ATOM 304 OG SER A 21 10.111 -11.936 -4.125 1.00 0.00 O ATOM 0 H SER A 21 8.662 -10.950 -2.935 1.00 0.00 H new ATOM 0 HA SER A 21 10.284 -9.090 -3.937 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.942 -11.234 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.618 -10.726 -5.727 1.00 0.00 H new ATOM 0 HG SER A 21 10.346 -12.756 -4.607 1.00 0.00 H new ATOM 310 N GLY A 22 7.459 -8.889 -5.596 1.00 0.00 N ATOM 311 CA GLY A 22 6.761 -8.093 -6.581 1.00 0.00 C ATOM 312 C GLY A 22 6.383 -6.753 -6.028 1.00 0.00 C ATOM 313 O GLY A 22 6.477 -5.738 -6.724 1.00 0.00 O ATOM 0 H GLY A 22 6.898 -9.638 -5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.393 -7.961 -7.460 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.865 -8.620 -6.909 1.00 0.00 H new ATOM 317 N CYS A 23 5.971 -6.711 -4.736 1.00 0.00 N ATOM 318 CA CYS A 23 5.505 -5.485 -4.127 1.00 0.00 C ATOM 319 C CYS A 23 6.700 -4.645 -3.793 1.00 0.00 C ATOM 320 O CYS A 23 6.584 -3.427 -3.727 1.00 0.00 O ATOM 321 CB CYS A 23 4.634 -5.654 -2.853 1.00 0.00 C ATOM 322 SG CYS A 23 3.865 -4.089 -2.294 1.00 0.00 S ATOM 0 H CYS A 23 5.960 -7.520 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 23 4.847 -5.018 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.851 -6.386 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.251 -6.056 -2.049 1.00 0.00 H new ATOM 327 N ASP A 24 7.889 -5.267 -3.618 1.00 0.00 N ATOM 328 CA ASP A 24 9.140 -4.570 -3.429 1.00 0.00 C ATOM 329 C ASP A 24 9.381 -3.643 -4.604 1.00 0.00 C ATOM 330 O ASP A 24 9.645 -2.458 -4.420 1.00 0.00 O ATOM 331 CB ASP A 24 10.317 -5.568 -3.248 1.00 0.00 C ATOM 332 CG ASP A 24 11.523 -4.913 -2.572 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.354 -4.403 -1.432 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.627 -4.932 -3.176 1.00 0.00 O ATOM 0 H ASP A 24 7.986 -6.282 -3.607 1.00 0.00 H new ATOM 0 HA ASP A 24 9.082 -3.977 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.984 -6.418 -2.652 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.614 -5.959 -4.221 1.00 0.00 H new ATOM 339 N THR A 25 9.214 -4.134 -5.852 1.00 0.00 N ATOM 340 CA THR A 25 9.257 -3.287 -7.024 1.00 0.00 C ATOM 341 C THR A 25 8.171 -2.225 -7.022 1.00 0.00 C ATOM 342 O THR A 25 8.460 -1.056 -7.278 1.00 0.00 O ATOM 343 CB THR A 25 9.199 -4.080 -8.320 1.00 0.00 C ATOM 344 OG1 THR A 25 8.684 -5.396 -8.110 1.00 0.00 O ATOM 345 CG2 THR A 25 10.639 -4.224 -8.857 1.00 0.00 C ATOM 0 H THR A 25 9.048 -5.120 -6.055 1.00 0.00 H new ATOM 0 HA THR A 25 10.223 -2.784 -6.974 1.00 0.00 H new ATOM 0 HB THR A 25 8.546 -3.553 -9.016 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.863 -5.345 -7.577 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.625 -4.790 -9.788 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.060 -3.235 -9.040 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.250 -4.748 -8.123 1.00 0.00 H new ATOM 353 N LEU A 26 6.901 -2.598 -6.726 1.00 0.00 N ATOM 354 CA LEU A 26 5.775 -1.680 -6.797 1.00 0.00 C ATOM 355 C LEU A 26 5.916 -0.564 -5.798 1.00 0.00 C ATOM 356 O LEU A 26 5.677 0.605 -6.089 1.00 0.00 O ATOM 357 CB LEU A 26 4.416 -2.361 -6.513 1.00 0.00 C ATOM 358 CG LEU A 26 4.036 -3.464 -7.526 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.773 -4.218 -7.074 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.872 -2.920 -8.957 1.00 0.00 C ATOM 0 H LEU A 26 6.647 -3.542 -6.435 1.00 0.00 H new ATOM 0 HA LEU A 26 5.788 -1.304 -7.820 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.442 -2.795 -5.513 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.635 -1.601 -6.511 1.00 0.00 H new ATOM 0 HG LEU A 26 4.867 -4.168 -7.550 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.528 -4.988 -7.805 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.954 -4.682 -6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.941 -3.518 -6.992 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.605 -3.736 -9.628 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.085 -2.166 -8.972 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.810 -2.472 -9.286 1.00 0.00 H new ATOM 372 N CYS A 27 6.347 -0.910 -4.574 1.00 0.00 N ATOM 373 CA CYS A 27 6.565 0.024 -3.498 1.00 0.00 C ATOM 374 C CYS A 27 7.606 1.033 -3.896 1.00 0.00 C ATOM 375 O CYS A 27 7.411 2.229 -3.684 1.00 0.00 O ATOM 376 CB CYS A 27 7.010 -0.680 -2.196 1.00 0.00 C ATOM 377 SG CYS A 27 6.892 0.402 -0.747 1.00 0.00 S ATOM 0 H CYS A 27 6.554 -1.875 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 27 5.614 0.520 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.394 -1.565 -2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.038 -1.024 -2.306 1.00 0.00 H new ATOM 382 N LYS A 28 8.709 0.586 -4.542 1.00 0.00 N ATOM 383 CA LYS A 28 9.769 1.481 -4.954 1.00 0.00 C ATOM 384 C LYS A 28 9.286 2.471 -5.977 1.00 0.00 C ATOM 385 O LYS A 28 9.599 3.654 -5.869 1.00 0.00 O ATOM 386 CB LYS A 28 11.021 0.769 -5.524 1.00 0.00 C ATOM 387 CG LYS A 28 11.833 0.029 -4.446 1.00 0.00 C ATOM 388 CD LYS A 28 13.206 -0.473 -4.929 1.00 0.00 C ATOM 389 CE LYS A 28 13.166 -1.579 -5.997 1.00 0.00 C ATOM 390 NZ LYS A 28 12.571 -2.827 -5.469 1.00 0.00 N ATOM 0 H LYS A 28 8.870 -0.393 -4.780 1.00 0.00 H new ATOM 0 HA LYS A 28 10.065 1.986 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.711 0.058 -6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.660 1.505 -6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.980 0.695 -3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.252 -0.821 -4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.764 0.374 -5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.762 -0.843 -4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.589 -1.235 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.177 -1.779 -6.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.545 -3.545 -6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.146 -3.177 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.604 -2.637 -5.138 1.00 0.00 H new ATOM 404 N GLU A 29 8.495 2.028 -6.984 1.00 0.00 N ATOM 405 CA GLU A 29 8.071 2.911 -8.050 1.00 0.00 C ATOM 406 C GLU A 29 6.961 3.839 -7.606 1.00 0.00 C ATOM 407 O GLU A 29 6.765 4.893 -8.208 1.00 0.00 O ATOM 408 CB GLU A 29 7.681 2.174 -9.356 1.00 0.00 C ATOM 409 CG GLU A 29 6.501 1.197 -9.238 1.00 0.00 C ATOM 410 CD GLU A 29 6.258 0.452 -10.554 1.00 0.00 C ATOM 411 OE1 GLU A 29 7.073 0.602 -11.503 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.240 -0.288 -10.622 1.00 0.00 O ATOM 0 H GLU A 29 8.151 1.071 -7.063 1.00 0.00 H new ATOM 0 HA GLU A 29 8.950 3.511 -8.287 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.439 2.919 -10.114 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.551 1.624 -9.716 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.700 0.478 -8.443 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.601 1.744 -8.956 1.00 0.00 H new ATOM 419 N LYS A 30 6.231 3.489 -6.519 1.00 0.00 N ATOM 420 CA LYS A 30 5.244 4.360 -5.910 1.00 0.00 C ATOM 421 C LYS A 30 5.904 5.310 -4.940 1.00 0.00 C ATOM 422 O LYS A 30 5.298 6.302 -4.534 1.00 0.00 O ATOM 423 CB LYS A 30 4.154 3.575 -5.146 1.00 0.00 C ATOM 424 CG LYS A 30 3.246 2.739 -6.069 1.00 0.00 C ATOM 425 CD LYS A 30 2.260 3.548 -6.932 1.00 0.00 C ATOM 426 CE LYS A 30 1.170 4.251 -6.106 1.00 0.00 C ATOM 427 NZ LYS A 30 0.134 4.854 -6.977 1.00 0.00 N ATOM 0 H LYS A 30 6.324 2.587 -6.052 1.00 0.00 H new ATOM 0 HA LYS A 30 4.774 4.906 -6.728 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.631 2.915 -4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.540 4.276 -4.581 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.877 2.144 -6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.677 2.040 -5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.813 4.294 -7.502 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.787 2.882 -7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.706 3.534 -5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.623 5.026 -5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.586 5.320 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.574 5.556 -7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.315 4.110 -7.549 1.00 0.00 H new ATOM 441 N GLY A 31 7.168 5.026 -4.565 1.00 0.00 N ATOM 442 CA GLY A 31 8.016 5.970 -3.880 1.00 0.00 C ATOM 443 C GLY A 31 8.149 5.630 -2.433 1.00 0.00 C ATOM 444 O GLY A 31 8.374 6.523 -1.619 1.00 0.00 O ATOM 0 H GLY A 31 7.613 4.125 -4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.002 5.981 -4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.604 6.974 -3.983 1.00 0.00 H new ATOM 448 N GLY A 32 8.011 4.339 -2.061 1.00 0.00 N ATOM 449 CA GLY A 32 8.221 3.882 -0.711 1.00 0.00 C ATOM 450 C GLY A 32 9.516 3.149 -0.738 1.00 0.00 C ATOM 451 O GLY A 32 9.781 2.365 -1.649 1.00 0.00 O ATOM 0 H GLY A 32 7.748 3.596 -2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.258 4.719 -0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.409 3.232 -0.385 1.00 0.00 H new ATOM 455 N THR A 33 10.387 3.408 0.257 1.00 0.00 N ATOM 456 CA THR A 33 11.760 2.982 0.205 1.00 0.00 C ATOM 457 C THR A 33 11.954 1.789 1.104 1.00 0.00 C ATOM 458 O THR A 33 13.078 1.376 1.398 1.00 0.00 O ATOM 459 CB THR A 33 12.675 4.129 0.582 1.00 0.00 C ATOM 460 OG1 THR A 33 12.190 4.799 1.744 1.00 0.00 O ATOM 461 CG2 THR A 33 12.676 5.127 -0.596 1.00 0.00 C ATOM 0 H THR A 33 10.140 3.917 1.106 1.00 0.00 H new ATOM 0 HA THR A 33 12.015 2.681 -0.811 1.00 0.00 H new ATOM 0 HB THR A 33 13.675 3.749 0.791 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.795 5.535 1.973 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.327 5.969 -0.359 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.040 4.629 -1.495 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.662 5.489 -0.767 1.00 0.00 H new ATOM 469 N SER A 34 10.850 1.177 1.559 1.00 0.00 N ATOM 470 CA SER A 34 10.858 -0.154 2.075 1.00 0.00 C ATOM 471 C SER A 34 9.414 -0.461 1.942 1.00 0.00 C ATOM 472 O SER A 34 8.610 0.473 1.903 1.00 0.00 O ATOM 473 CB SER A 34 11.281 -0.257 3.552 1.00 0.00 C ATOM 474 OG SER A 34 12.669 0.019 3.669 1.00 0.00 O ATOM 0 H SER A 34 9.930 1.617 1.569 1.00 0.00 H new ATOM 0 HA SER A 34 11.563 -0.812 1.567 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.708 0.447 4.155 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.065 -1.255 3.934 1.00 0.00 H new ATOM 0 HG SER A 34 13.030 0.259 2.790 1.00 0.00 H new ATOM 480 N GLY A 35 9.047 -1.748 1.862 1.00 0.00 N ATOM 481 CA GLY A 35 7.695 -2.160 1.713 1.00 0.00 C ATOM 482 C GLY A 35 7.892 -3.612 1.826 1.00 0.00 C ATOM 483 O GLY A 35 9.036 -4.059 1.721 1.00 0.00 O ATOM 0 H GLY A 35 9.710 -2.522 1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.044 -1.760 2.490 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.267 -1.865 0.755 1.00 0.00 H new ATOM 487 N HIS A 36 6.820 -4.374 2.094 1.00 0.00 N ATOM 488 CA HIS A 36 6.936 -5.779 2.336 1.00 0.00 C ATOM 489 C HIS A 36 5.508 -6.176 2.446 1.00 0.00 C ATOM 490 O HIS A 36 4.628 -5.309 2.418 1.00 0.00 O ATOM 491 CB HIS A 36 7.709 -6.202 3.624 1.00 0.00 C ATOM 492 CG HIS A 36 7.191 -5.649 4.930 1.00 0.00 C ATOM 493 ND1 HIS A 36 6.646 -6.300 5.984 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 7.213 -4.319 5.252 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 6.324 -5.357 6.922 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 6.681 -4.169 6.458 1.00 0.00 N flip ATOM 0 H HIS A 36 5.866 -4.016 2.144 1.00 0.00 H new ATOM 0 HA HIS A 36 7.523 -6.256 1.551 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.700 -7.290 3.686 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.750 -5.898 3.513 1.00 0.00 H new ATOM 0 HD1 HIS A 36 6.502 -7.307 6.064 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.599 -3.525 4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 36 5.858 -5.549 7.877 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.566 -3.282 6.949 1.00 0.00 H new ATOM 505 N CYS A 37 5.235 -7.490 2.585 1.00 0.00 N ATOM 506 CA CYS A 37 3.882 -7.953 2.777 1.00 0.00 C ATOM 507 C CYS A 37 3.609 -7.906 4.249 1.00 0.00 C ATOM 508 O CYS A 37 4.533 -7.901 5.056 1.00 0.00 O ATOM 509 CB CYS A 37 3.608 -9.407 2.318 1.00 0.00 C ATOM 510 SG CYS A 37 4.226 -9.837 0.666 1.00 0.00 S ATOM 0 H CYS A 37 5.939 -8.228 2.565 1.00 0.00 H new ATOM 0 HA CYS A 37 3.246 -7.309 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.055 -10.088 3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.532 -9.579 2.340 1.00 0.00 H new ATOM 515 N GLY A 38 2.329 -7.891 4.631 1.00 0.00 N ATOM 516 CA GLY A 38 1.872 -7.916 5.981 1.00 0.00 C ATOM 517 C GLY A 38 0.423 -8.062 5.672 1.00 0.00 C ATOM 518 O GLY A 38 0.066 -7.973 4.492 1.00 0.00 O ATOM 0 H GLY A 38 1.564 -7.859 3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.276 -8.749 6.557 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.105 -7.005 6.532 1.00 0.00 H new ATOM 522 N PHE A 39 -0.439 -8.296 6.678 1.00 0.00 N ATOM 523 CA PHE A 39 -1.852 -8.330 6.493 1.00 0.00 C ATOM 524 C PHE A 39 -2.255 -7.972 7.885 1.00 0.00 C ATOM 525 O PHE A 39 -1.529 -8.305 8.823 1.00 0.00 O ATOM 526 CB PHE A 39 -2.409 -9.734 6.103 1.00 0.00 C ATOM 527 CG PHE A 39 -3.911 -9.759 5.892 1.00 0.00 C ATOM 528 CD1 PHE A 39 -4.780 -10.021 6.966 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.470 -9.537 4.622 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.166 -10.058 6.783 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.858 -9.584 4.429 1.00 0.00 C ATOM 532 CZ PHE A 39 -6.706 -9.844 5.511 1.00 0.00 C ATOM 0 H PHE A 39 -0.145 -8.465 7.640 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.215 -7.696 5.684 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.917 -10.069 5.190 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.149 -10.448 6.885 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.370 -10.197 7.950 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.822 -9.327 3.784 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.818 -10.251 7.622 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.272 -9.420 3.445 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.775 -9.879 5.364 1.00 0.00 H new ATOM 542 N LYS A 40 -3.403 -7.281 8.003 1.00 0.00 N ATOM 543 CA LYS A 40 -4.185 -7.083 9.191 1.00 0.00 C ATOM 544 C LYS A 40 -5.316 -6.268 8.637 1.00 0.00 C ATOM 545 O LYS A 40 -5.669 -5.212 9.156 1.00 0.00 O ATOM 546 CB LYS A 40 -3.488 -6.355 10.375 1.00 0.00 C ATOM 547 CG LYS A 40 -2.635 -5.126 10.003 1.00 0.00 C ATOM 548 CD LYS A 40 -2.047 -4.385 11.222 1.00 0.00 C ATOM 549 CE LYS A 40 -1.125 -5.227 12.121 1.00 0.00 C ATOM 550 NZ LYS A 40 0.003 -5.816 11.360 1.00 0.00 N ATOM 0 H LYS A 40 -3.822 -6.819 7.196 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.444 -8.031 9.663 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.254 -6.040 11.084 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.851 -7.072 10.892 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.819 -5.445 9.355 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.247 -4.431 9.427 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.488 -3.520 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.870 -4.006 11.828 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.734 -4.603 12.925 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.703 -6.024 12.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.619 -6.347 12.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.368 -6.458 10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.550 -5.056 10.907 1.00 0.00 H new ATOM 564 N VAL A 41 -5.881 -6.736 7.501 1.00 0.00 N ATOM 565 CA VAL A 41 -6.745 -5.933 6.675 1.00 0.00 C ATOM 566 C VAL A 41 -8.069 -6.652 6.643 1.00 0.00 C ATOM 567 O VAL A 41 -8.277 -7.620 7.369 1.00 0.00 O ATOM 568 CB VAL A 41 -6.198 -5.722 5.255 1.00 0.00 C ATOM 569 CG1 VAL A 41 -6.446 -4.259 4.854 1.00 0.00 C ATOM 570 CG2 VAL A 41 -4.681 -6.009 5.179 1.00 0.00 C ATOM 0 H VAL A 41 -5.737 -7.683 7.151 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.832 -4.929 7.091 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.707 -6.412 4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.064 -4.088 3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.516 -4.052 4.877 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.934 -3.598 5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.331 -5.849 4.159 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.150 -5.339 5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.491 -7.042 5.470 1.00 0.00 H new ATOM 580 N GLY A 42 -8.988 -6.188 5.779 1.00 0.00 N ATOM 581 CA GLY A 42 -10.293 -6.753 5.593 1.00 0.00 C ATOM 582 C GLY A 42 -10.569 -6.439 4.164 1.00 0.00 C ATOM 583 O GLY A 42 -11.440 -5.636 3.833 1.00 0.00 O ATOM 0 H GLY A 42 -8.816 -5.380 5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.303 -7.826 5.784 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.030 -6.304 6.259 1.00 0.00 H new ATOM 587 N HIS A 43 -9.763 -7.041 3.277 1.00 0.00 N ATOM 588 CA HIS A 43 -9.808 -6.849 1.865 1.00 0.00 C ATOM 589 C HIS A 43 -9.071 -8.101 1.503 1.00 0.00 C ATOM 590 O HIS A 43 -8.892 -8.953 2.375 1.00 0.00 O ATOM 591 CB HIS A 43 -9.027 -5.615 1.347 1.00 0.00 C ATOM 592 CG HIS A 43 -9.591 -4.274 1.742 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.427 -3.569 2.886 1.00 0.00 N flip ATOM 594 CD2 HIS A 43 -10.262 -3.462 0.865 1.00 0.00 C flip ATOM 595 CE1 HIS A 43 -9.993 -2.340 2.690 1.00 0.00 C flip ATOM 596 NE2 HIS A 43 -10.485 -2.297 1.462 1.00 0.00 N flip ATOM 0 H HIS A 43 -9.038 -7.700 3.562 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.807 -6.679 1.462 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.001 -5.679 1.709 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.984 -5.665 0.259 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -10.559 -3.725 -0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.032 -1.540 3.414 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -10.959 -1.498 1.042 1.00 0.00 H new ATOM 605 N GLY A 44 -8.596 -8.237 0.241 1.00 0.00 N ATOM 606 CA GLY A 44 -7.921 -9.437 -0.202 1.00 0.00 C ATOM 607 C GLY A 44 -6.575 -9.537 0.437 1.00 0.00 C ATOM 608 O GLY A 44 -6.212 -10.574 0.986 1.00 0.00 O ATOM 0 H GLY A 44 -8.679 -7.516 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.518 -10.313 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.817 -9.425 -1.287 1.00 0.00 H new ATOM 612 N LEU A 45 -5.807 -8.435 0.395 1.00 0.00 N ATOM 613 CA LEU A 45 -4.566 -8.278 1.092 1.00 0.00 C ATOM 614 C LEU A 45 -4.397 -6.813 0.823 1.00 0.00 C ATOM 615 O LEU A 45 -5.325 -6.209 0.278 1.00 0.00 O ATOM 616 CB LEU A 45 -3.408 -9.184 0.570 1.00 0.00 C ATOM 617 CG LEU A 45 -2.158 -9.348 1.475 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.050 -10.772 2.061 1.00 0.00 C ATOM 619 CD2 LEU A 45 -0.865 -9.035 0.717 1.00 0.00 C ATOM 0 H LEU A 45 -6.063 -7.612 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.554 -8.578 2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.818 -10.176 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.078 -8.787 -0.390 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.285 -8.634 2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.161 -10.841 2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.934 -10.987 2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.978 -11.495 1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.012 -9.161 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.766 -9.714 -0.130 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.894 -8.007 0.356 1.00 0.00 H new ATOM 631 N ALA A 46 -3.258 -6.212 1.208 1.00 0.00 N ATOM 632 CA ALA A 46 -2.920 -4.837 0.986 1.00 0.00 C ATOM 633 C ALA A 46 -1.459 -4.977 1.245 1.00 0.00 C ATOM 634 O ALA A 46 -1.063 -6.041 1.718 1.00 0.00 O ATOM 635 CB ALA A 46 -3.558 -3.838 1.967 1.00 0.00 C ATOM 0 H ALA A 46 -2.525 -6.717 1.706 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.247 -4.436 0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.240 -2.826 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.644 -3.905 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.243 -4.074 2.983 1.00 0.00 H new ATOM 641 N CYS A 47 -0.590 -3.988 0.943 1.00 0.00 N ATOM 642 CA CYS A 47 0.843 -4.260 1.043 1.00 0.00 C ATOM 643 C CYS A 47 1.345 -3.195 1.952 1.00 0.00 C ATOM 644 O CYS A 47 0.674 -2.181 2.074 1.00 0.00 O ATOM 645 CB CYS A 47 1.544 -4.205 -0.344 1.00 0.00 C ATOM 646 SG CYS A 47 3.358 -4.402 -0.358 1.00 0.00 S ATOM 0 H CYS A 47 -0.844 -3.046 0.645 1.00 0.00 H new ATOM 0 HA CYS A 47 1.048 -5.263 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.113 -4.984 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.303 -3.249 -0.809 1.00 0.00 H new ATOM 651 N TRP A 48 2.504 -3.357 2.631 1.00 0.00 N ATOM 652 CA TRP A 48 3.025 -2.319 3.492 1.00 0.00 C ATOM 653 C TRP A 48 3.974 -1.531 2.640 1.00 0.00 C ATOM 654 O TRP A 48 4.614 -2.103 1.756 1.00 0.00 O ATOM 655 CB TRP A 48 3.773 -2.871 4.740 1.00 0.00 C ATOM 656 CG TRP A 48 4.305 -1.827 5.718 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.543 -1.249 5.778 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.528 -1.224 6.770 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.595 -0.342 6.809 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.370 -0.305 7.429 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.211 -1.400 7.167 1.00 0.00 C ATOM 662 CZ2 TRP A 48 3.904 0.452 8.499 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.737 -0.637 8.248 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.573 0.278 8.904 1.00 0.00 C ATOM 0 H TRP A 48 3.079 -4.198 2.587 1.00 0.00 H new ATOM 0 HA TRP A 48 2.203 -1.722 3.887 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.097 -3.534 5.280 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.610 -3.479 4.397 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.362 -1.473 5.111 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.410 0.213 7.071 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.568 -2.104 6.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.550 1.155 9.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.716 -0.757 8.578 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.187 0.856 9.731 1.00 0.00 H new ATOM 675 N CYS A 49 4.111 -0.212 2.910 1.00 0.00 N ATOM 676 CA CYS A 49 5.174 0.566 2.342 1.00 0.00 C ATOM 677 C CYS A 49 5.550 1.454 3.471 1.00 0.00 C ATOM 678 O CYS A 49 4.706 1.783 4.302 1.00 0.00 O ATOM 679 CB CYS A 49 4.804 1.443 1.131 1.00 0.00 C ATOM 680 SG CYS A 49 4.898 0.534 -0.434 1.00 0.00 S ATOM 0 H CYS A 49 3.485 0.312 3.521 1.00 0.00 H new ATOM 0 HA CYS A 49 5.946 -0.097 1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 49 3.794 1.832 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.473 2.302 1.090 1.00 0.00 H new ATOM 685 N ASN A 50 6.839 1.827 3.537 1.00 0.00 N ATOM 686 CA ASN A 50 7.374 2.619 4.602 1.00 0.00 C ATOM 687 C ASN A 50 7.999 3.755 3.871 1.00 0.00 C ATOM 688 O ASN A 50 8.651 3.533 2.851 1.00 0.00 O ATOM 689 CB ASN A 50 8.481 1.867 5.396 1.00 0.00 C ATOM 690 CG ASN A 50 8.332 2.117 6.899 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.431 1.524 7.505 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.210 2.969 7.502 1.00 0.00 N ATOM 0 H ASN A 50 7.529 1.572 2.831 1.00 0.00 H new ATOM 0 HA ASN A 50 6.612 2.894 5.331 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.419 0.798 5.192 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.464 2.199 5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.143 3.145 8.504 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.933 3.430 6.950 1.00 0.00 H new ATOM 699 N ALA A 51 7.816 4.988 4.386 1.00 0.00 N ATOM 700 CA ALA A 51 8.429 6.198 3.905 1.00 0.00 C ATOM 701 C ALA A 51 7.909 6.552 2.546 1.00 0.00 C ATOM 702 O ALA A 51 8.673 6.737 1.600 1.00 0.00 O ATOM 703 CB ALA A 51 9.971 6.204 3.931 1.00 0.00 C ATOM 0 H ALA A 51 7.204 5.152 5.186 1.00 0.00 H new ATOM 0 HA ALA A 51 8.138 6.969 4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.338 7.157 3.550 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.318 6.065 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.349 5.394 3.307 1.00 0.00 H new ATOM 709 N LEU A 52 6.567 6.669 2.444 1.00 0.00 N ATOM 710 CA LEU A 52 5.925 7.119 1.235 1.00 0.00 C ATOM 711 C LEU A 52 5.789 8.605 1.427 1.00 0.00 C ATOM 712 O LEU A 52 5.413 9.015 2.528 1.00 0.00 O ATOM 713 CB LEU A 52 4.503 6.541 1.001 1.00 0.00 C ATOM 714 CG LEU A 52 4.475 5.103 0.438 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.080 4.479 0.597 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.899 5.036 -1.038 1.00 0.00 C ATOM 0 H LEU A 52 5.921 6.451 3.203 1.00 0.00 H new ATOM 0 HA LEU A 52 6.515 6.800 0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.959 6.557 1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.968 7.196 0.314 1.00 0.00 H new ATOM 0 HG LEU A 52 5.200 4.534 1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.086 3.467 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.814 4.447 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.349 5.081 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.861 4.002 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.222 5.643 -1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.916 5.415 -1.142 1.00 0.00 H new ATOM 728 N PRO A 53 6.078 9.460 0.456 1.00 0.00 N ATOM 729 CA PRO A 53 5.903 10.892 0.593 1.00 0.00 C ATOM 730 C PRO A 53 4.436 11.209 0.566 1.00 0.00 C ATOM 731 O PRO A 53 3.622 10.370 0.187 1.00 0.00 O ATOM 732 CB PRO A 53 6.608 11.477 -0.639 1.00 0.00 C ATOM 733 CG PRO A 53 6.546 10.364 -1.695 1.00 0.00 C ATOM 734 CD PRO A 53 6.570 9.081 -0.869 1.00 0.00 C ATOM 0 HA PRO A 53 6.307 11.294 1.522 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.109 12.381 -0.988 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.639 11.750 -0.412 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.641 10.435 -2.299 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.392 10.415 -2.381 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.939 8.314 -1.317 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.578 8.671 -0.811 1.00 0.00 H new ATOM 742 N ASP A 54 4.048 12.426 0.954 1.00 0.00 N ATOM 743 CA ASP A 54 2.654 12.747 1.118 1.00 0.00 C ATOM 744 C ASP A 54 2.057 13.216 -0.186 1.00 0.00 C ATOM 745 O ASP A 54 1.266 14.157 -0.222 1.00 0.00 O ATOM 746 CB ASP A 54 2.456 13.855 2.167 1.00 0.00 C ATOM 747 CG ASP A 54 3.115 13.461 3.492 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.683 12.441 4.093 1.00 0.00 O ATOM 749 OD2 ASP A 54 4.070 14.166 3.914 1.00 0.00 O ATOM 0 H ASP A 54 4.688 13.194 1.157 1.00 0.00 H new ATOM 0 HA ASP A 54 2.154 11.837 1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.885 14.789 1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.392 14.032 2.322 1.00 0.00 H new ATOM 754 N ASN A 55 2.420 12.551 -1.299 1.00 0.00 N ATOM 755 CA ASN A 55 1.779 12.735 -2.578 1.00 0.00 C ATOM 756 C ASN A 55 1.152 11.421 -2.940 1.00 0.00 C ATOM 757 O ASN A 55 0.560 11.290 -4.010 1.00 0.00 O ATOM 758 CB ASN A 55 2.726 13.201 -3.726 1.00 0.00 C ATOM 759 CG ASN A 55 3.874 12.227 -4.046 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.990 12.420 -3.553 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.597 11.185 -4.881 1.00 0.00 N ATOM 0 H ASN A 55 3.177 11.867 -1.317 1.00 0.00 H new ATOM 0 HA ASN A 55 1.053 13.542 -2.474 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.134 13.353 -4.628 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.152 14.168 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.330 10.519 -5.126 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.657 11.072 -5.261 1.00 0.00 H new ATOM 768 N VAL A 56 1.302 10.403 -2.066 1.00 0.00 N ATOM 769 CA VAL A 56 0.788 9.086 -2.301 1.00 0.00 C ATOM 770 C VAL A 56 -0.418 9.070 -1.416 1.00 0.00 C ATOM 771 O VAL A 56 -0.442 9.764 -0.400 1.00 0.00 O ATOM 772 CB VAL A 56 1.783 7.989 -1.931 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.377 6.661 -2.607 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.198 8.448 -2.360 1.00 0.00 C ATOM 0 H VAL A 56 1.792 10.499 -1.176 1.00 0.00 H new ATOM 0 HA VAL A 56 0.573 8.886 -3.351 1.00 0.00 H new ATOM 0 HB VAL A 56 1.784 7.814 -0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.091 5.883 -2.339 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.381 6.371 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.371 6.791 -3.689 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.924 7.676 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.214 8.619 -3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.453 9.373 -1.842 1.00 0.00 H new ATOM 784 N GLY A 57 -1.450 8.289 -1.777 1.00 0.00 N ATOM 785 CA GLY A 57 -2.663 8.183 -1.027 1.00 0.00 C ATOM 786 C GLY A 57 -2.781 6.709 -1.020 1.00 0.00 C ATOM 787 O GLY A 57 -2.276 6.070 -1.945 1.00 0.00 O ATOM 0 H GLY A 57 -1.441 7.712 -2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.581 8.607 -0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.506 8.674 -1.513 1.00 0.00 H new ATOM 791 N ILE A 58 -3.349 6.160 0.068 1.00 0.00 N ATOM 792 CA ILE A 58 -3.148 4.805 0.499 1.00 0.00 C ATOM 793 C ILE A 58 -4.470 4.382 1.086 1.00 0.00 C ATOM 794 O ILE A 58 -5.531 4.667 0.528 1.00 0.00 O ATOM 795 CB ILE A 58 -1.968 4.692 1.473 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.996 5.722 2.632 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.669 4.828 0.649 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.857 5.519 3.637 1.00 0.00 C ATOM 0 H ILE A 58 -3.978 6.682 0.678 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.868 4.140 -0.318 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.031 3.723 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.934 6.729 2.218 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.951 5.650 3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.192 4.752 1.313 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.625 4.033 -0.095 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.656 5.795 0.147 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.929 6.269 4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.932 4.524 4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.101 5.620 3.127 1.00 0.00 H new ATOM 810 N ILE A 59 -4.441 3.669 2.228 1.00 0.00 N ATOM 811 CA ILE A 59 -5.622 3.239 2.936 1.00 0.00 C ATOM 812 C ILE A 59 -6.229 4.453 3.613 1.00 0.00 C ATOM 813 O ILE A 59 -5.532 5.371 4.038 1.00 0.00 O ATOM 814 CB ILE A 59 -5.352 2.121 3.954 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.444 1.009 3.376 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.662 1.492 4.485 1.00 0.00 C ATOM 817 CD1 ILE A 59 -5.041 0.171 2.250 1.00 0.00 C ATOM 0 H ILE A 59 -3.572 3.380 2.677 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.315 2.807 2.215 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.830 2.597 4.784 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.527 1.471 3.010 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.162 0.340 4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.424 0.706 5.202 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.262 2.259 4.974 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.224 1.067 3.654 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.314 -0.574 1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.940 -0.331 2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.296 0.818 1.411 1.00 0.00 H new ATOM 829 N VAL A 60 -7.567 4.439 3.690 1.00 0.00 N ATOM 830 CA VAL A 60 -8.500 5.296 4.356 1.00 0.00 C ATOM 831 C VAL A 60 -9.466 4.189 4.661 1.00 0.00 C ATOM 832 O VAL A 60 -9.351 3.166 3.995 1.00 0.00 O ATOM 833 CB VAL A 60 -9.042 6.379 3.409 1.00 0.00 C ATOM 834 CG1 VAL A 60 -10.505 6.199 2.945 1.00 0.00 C ATOM 835 CG2 VAL A 60 -8.718 7.766 3.996 1.00 0.00 C ATOM 0 H VAL A 60 -8.075 3.701 3.202 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.169 5.903 5.199 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.519 6.271 2.459 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.780 7.019 2.282 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.604 5.253 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -11.164 6.197 3.813 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.099 8.541 3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -9.187 7.865 4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -7.638 7.875 4.099 1.00 0.00 H new ATOM 845 N GLU A 61 -10.411 4.286 5.618 1.00 0.00 N ATOM 846 CA GLU A 61 -11.437 3.287 5.718 1.00 0.00 C ATOM 847 C GLU A 61 -12.402 4.009 6.590 1.00 0.00 C ATOM 848 O GLU A 61 -12.153 5.165 6.932 1.00 0.00 O ATOM 849 CB GLU A 61 -11.006 1.880 6.235 1.00 0.00 C ATOM 850 CG GLU A 61 -12.043 0.746 6.050 1.00 0.00 C ATOM 851 CD GLU A 61 -11.391 -0.626 6.233 1.00 0.00 C ATOM 852 OE1 GLU A 61 -10.747 -0.843 7.292 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.539 -1.477 5.315 1.00 0.00 O ATOM 0 H GLU A 61 -10.467 5.036 6.307 1.00 0.00 H new ATOM 0 HA GLU A 61 -11.827 2.969 4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.087 1.592 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -10.770 1.961 7.296 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -12.853 0.867 6.770 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.487 0.812 5.057 1.00 0.00 H new ATOM 860 N GLY A 62 -13.551 3.365 6.873 1.00 0.00 N ATOM 861 CA GLY A 62 -14.785 4.033 7.194 1.00 0.00 C ATOM 862 C GLY A 62 -15.464 4.273 5.876 1.00 0.00 C ATOM 863 O GLY A 62 -16.265 5.192 5.735 1.00 0.00 O ATOM 0 H GLY A 62 -13.628 2.348 6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.404 3.420 7.849 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.599 4.971 7.717 1.00 0.00 H new ATOM 867 N GLU A 63 -15.109 3.457 4.856 1.00 0.00 N ATOM 868 CA GLU A 63 -15.421 3.674 3.484 1.00 0.00 C ATOM 869 C GLU A 63 -14.828 2.408 2.948 1.00 0.00 C ATOM 870 O GLU A 63 -14.590 1.484 3.729 1.00 0.00 O ATOM 871 CB GLU A 63 -14.736 4.921 2.863 1.00 0.00 C ATOM 872 CG GLU A 63 -15.518 5.520 1.677 1.00 0.00 C ATOM 873 CD GLU A 63 -14.944 6.873 1.251 1.00 0.00 C ATOM 874 OE1 GLU A 63 -13.994 7.369 1.913 1.00 0.00 O ATOM 875 OE2 GLU A 63 -15.459 7.430 0.244 1.00 0.00 O ATOM 0 H GLU A 63 -14.575 2.601 5.007 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.474 3.868 3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.618 5.683 3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.735 4.648 2.528 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.488 4.829 0.834 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.565 5.639 1.954 1.00 0.00 H new ATOM 882 N LYS A 64 -14.518 2.357 1.642 1.00 0.00 N ATOM 883 CA LYS A 64 -14.018 1.210 0.956 1.00 0.00 C ATOM 884 C LYS A 64 -13.301 1.907 -0.160 1.00 0.00 C ATOM 885 O LYS A 64 -13.121 3.125 -0.069 1.00 0.00 O ATOM 886 CB LYS A 64 -15.104 0.226 0.444 1.00 0.00 C ATOM 887 CG LYS A 64 -14.693 -1.252 0.596 1.00 0.00 C ATOM 888 CD LYS A 64 -14.617 -1.709 2.067 1.00 0.00 C ATOM 889 CE LYS A 64 -14.123 -3.154 2.228 1.00 0.00 C ATOM 890 NZ LYS A 64 -13.999 -3.523 3.659 1.00 0.00 N ATOM 0 H LYS A 64 -14.623 3.166 1.029 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.419 0.545 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.031 0.398 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.310 0.435 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.408 -1.879 0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.722 -1.404 0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.951 -1.041 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.604 -1.617 2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.815 -3.835 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.157 -3.268 1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.208 -4.187 3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.822 -2.668 4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.880 -3.973 3.979 1.00 0.00 H new ATOM 904 N CYS A 65 -12.891 1.160 -1.211 1.00 0.00 N ATOM 905 CA CYS A 65 -12.148 1.632 -2.365 1.00 0.00 C ATOM 906 C CYS A 65 -12.958 2.676 -3.066 1.00 0.00 C ATOM 907 O CYS A 65 -14.127 2.453 -3.373 1.00 0.00 O ATOM 908 CB CYS A 65 -11.821 0.463 -3.349 1.00 0.00 C ATOM 909 SG CYS A 65 -11.245 0.859 -5.052 1.00 0.00 S ATOM 0 H CYS A 65 -13.088 0.161 -1.264 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.202 2.053 -2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.057 -0.157 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.718 -0.150 -3.440 1.00 0.00 H new ATOM 914 N HIS A 66 -12.355 3.851 -3.320 1.00 0.00 N ATOM 915 CA HIS A 66 -13.025 4.885 -4.042 1.00 0.00 C ATOM 916 C HIS A 66 -11.893 5.557 -4.723 1.00 0.00 C ATOM 917 O HIS A 66 -10.753 5.404 -4.290 1.00 0.00 O ATOM 918 CB HIS A 66 -13.806 5.894 -3.161 1.00 0.00 C ATOM 919 CG HIS A 66 -13.019 6.642 -2.121 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.775 7.970 -2.027 1.00 0.00 N flip ATOM 921 CD2 HIS A 66 -12.505 6.054 -0.997 1.00 0.00 C flip ATOM 922 CE1 HIS A 66 -12.117 8.175 -0.845 1.00 0.00 C flip ATOM 923 NE2 HIS A 66 -11.969 7.002 -0.243 1.00 0.00 N flip ATOM 0 H HIS A 66 -11.406 4.084 -3.026 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.799 4.481 -4.694 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.278 6.624 -3.819 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.607 5.354 -2.656 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -13.033 8.683 -2.709 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.532 5.000 -0.765 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.777 9.128 -0.467 1.00 0.00 H new ATOM 932 N SER A 67 -12.153 6.297 -5.808 1.00 0.00 N ATOM 933 CA SER A 67 -11.147 7.011 -6.510 1.00 0.00 C ATOM 934 C SER A 67 -12.104 7.820 -7.389 1.00 0.00 C ATOM 935 O SER A 67 -13.323 7.652 -7.218 1.00 0.00 O ATOM 936 CB SER A 67 -10.203 6.135 -7.375 1.00 0.00 C ATOM 937 OG SER A 67 -9.020 6.856 -7.708 1.00 0.00 O ATOM 0 H SER A 67 -13.086 6.400 -6.206 1.00 0.00 H new ATOM 0 HA SER A 67 -10.432 7.542 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.942 5.226 -6.833 1.00 0.00 H new ATOM 0 HB3 SER A 67 -10.716 5.826 -8.286 1.00 0.00 H new ATOM 0 HG SER A 67 -8.328 6.676 -7.038 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.556 8.645 -8.316 1.00 0.00 N TER 946 NH2 A 68