USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 32 HIS : no HE2:sc= -3.1! C(o=-3.1!,f=-5.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.17 K(o=-3.2,f=-5.5!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0799 X(o=-0.08,f=-0.0036) USER MOD Single : A 14 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.016) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.00096) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.952 K(o=-0.95,f=-0.12) USER MOD Single : A 31 LYS NZ :NH3+ 162:sc= -0.0221 (180deg=-0.227) USER MOD Single : A 36 SER OG : rot -170:sc= -1.58 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc= -0.0146 (180deg=-0.202) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -165:sc= -0.038 (180deg=-0.346) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 0.996 8.288 -3.531 1.00 5.35 N ATOM 39 CA VAL A 4 1.423 9.621 -3.939 1.00 45.52 C ATOM 40 C VAL A 4 0.268 10.614 -3.869 1.00 52.14 C ATOM 41 O VAL A 4 -0.897 10.234 -3.990 1.00 72.32 O ATOM 42 CB VAL A 4 1.994 9.615 -5.369 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.375 8.976 -5.391 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.048 8.892 -6.316 1.00 74.25 C ATOM 0 HA VAL A 4 2.205 9.928 -3.245 1.00 45.52 H new ATOM 0 HB VAL A 4 2.093 10.647 -5.707 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.762 8.981 -6.410 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.047 9.540 -4.745 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.306 7.948 -5.034 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.467 8.897 -7.322 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.916 7.863 -5.983 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.082 9.398 -6.322 1.00 74.25 H new ATOM 54 N ARG A 5 0.597 11.885 -3.674 1.00 24.13 N ATOM 55 CA ARG A 5 -0.412 12.933 -3.588 1.00 15.21 C ATOM 56 C ARG A 5 0.089 14.227 -4.224 1.00 32.42 C ATOM 57 O ARG A 5 1.288 14.508 -4.218 1.00 12.31 O ATOM 58 CB ARG A 5 -0.794 13.184 -2.128 1.00 13.41 C ATOM 59 CG ARG A 5 0.182 14.087 -1.391 1.00 5.20 C ATOM 60 CD ARG A 5 1.569 13.470 -1.322 1.00 11.11 C ATOM 61 NE ARG A 5 2.307 13.913 -0.142 1.00 23.40 N ATOM 62 CZ ARG A 5 1.982 13.571 1.100 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.937 12.786 1.322 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.702 14.015 2.122 1.00 4.23 N ATOM 0 H ARG A 5 1.557 12.215 -3.572 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.293 12.598 -4.135 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.787 13.631 -2.093 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.856 12.228 -1.608 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.237 15.052 -1.894 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.185 14.274 -0.382 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.482 12.384 -1.309 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.128 13.734 -2.220 1.00 11.11 H new ATOM 0 HE ARG A 5 3.116 14.518 -0.279 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.381 12.443 0.539 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.689 12.525 2.276 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.506 14.620 1.955 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.451 13.752 3.075 1.00 4.23 H new ATOM 78 N ASP A 6 -0.835 15.007 -4.771 1.00 51.41 N ATOM 79 CA ASP A 6 -0.488 16.271 -5.411 1.00 61.20 C ATOM 80 C ASP A 6 -0.344 17.383 -4.376 1.00 34.20 C ATOM 81 O ASP A 6 -1.312 17.756 -3.713 1.00 22.31 O ATOM 82 CB ASP A 6 -1.549 16.654 -6.444 1.00 32.32 C ATOM 83 CG ASP A 6 -2.114 15.447 -7.168 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.293 15.113 -6.933 1.00 1.10 O ATOM 85 OD2 ASP A 6 -1.375 14.837 -7.969 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.831 14.787 -4.785 1.00 51.41 H new ATOM 0 HA ASP A 6 0.469 16.142 -5.916 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -2.359 17.188 -5.948 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.113 17.339 -7.171 1.00 32.32 H new ATOM 90 N ALA A 7 0.870 17.905 -4.242 1.00 44.54 N ATOM 91 CA ALA A 7 1.141 18.975 -3.289 1.00 31.34 C ATOM 92 C ALA A 7 2.278 19.868 -3.773 1.00 23.34 C ATOM 93 O ALA A 7 3.062 19.478 -4.637 1.00 10.40 O ATOM 94 CB ALA A 7 1.471 18.393 -1.922 1.00 73.55 C ATOM 0 H ALA A 7 1.682 17.605 -4.781 1.00 44.54 H new ATOM 0 HA ALA A 7 0.244 19.588 -3.205 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.671 19.203 -1.220 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.627 17.803 -1.564 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.352 17.755 -2.001 1.00 73.55 H new ATOM 100 N TYR A 8 2.359 21.069 -3.211 1.00 72.00 N ATOM 101 CA TYR A 8 3.399 22.020 -3.589 1.00 3.53 C ATOM 102 C TYR A 8 4.750 21.608 -3.010 1.00 63.13 C ATOM 103 O TYR A 8 4.956 21.648 -1.797 1.00 53.40 O ATOM 104 CB TYR A 8 3.033 23.425 -3.109 1.00 74.04 C ATOM 105 CG TYR A 8 2.243 24.223 -4.121 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.857 24.290 -4.055 1.00 12.54 C ATOM 107 CD2 TYR A 8 2.884 24.913 -5.144 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.131 25.018 -4.978 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.166 25.645 -6.071 1.00 31.13 C ATOM 110 CZ TYR A 8 0.791 25.693 -5.984 1.00 21.21 C ATOM 111 OH TYR A 8 0.072 26.421 -6.905 1.00 41.15 O ATOM 0 H TYR A 8 1.718 21.407 -2.493 1.00 72.00 H new ATOM 0 HA TYR A 8 3.476 22.023 -4.676 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.454 23.346 -2.189 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.947 23.966 -2.865 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.338 23.764 -3.268 1.00 12.54 H new ATOM 0 HD2 TYR A 8 3.961 24.876 -5.215 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.946 25.058 -4.912 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.679 26.176 -6.859 1.00 31.13 H new ATOM 0 HH TYR A 8 0.687 26.836 -7.546 1.00 41.15 H new ATOM 121 N ILE A 9 5.666 21.213 -3.888 1.00 23.20 N ATOM 122 CA ILE A 9 6.997 20.797 -3.466 1.00 33.42 C ATOM 123 C ILE A 9 7.784 21.970 -2.889 1.00 11.44 C ATOM 124 O ILE A 9 7.592 23.116 -3.292 1.00 25.41 O ATOM 125 CB ILE A 9 7.793 20.184 -4.633 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.032 19.456 -4.109 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.188 21.265 -5.629 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.863 18.816 -5.198 1.00 31.21 C ATOM 0 H ILE A 9 5.510 21.172 -4.895 1.00 23.20 H new ATOM 0 HA ILE A 9 6.860 20.040 -2.694 1.00 33.42 H new ATOM 0 HB ILE A 9 7.160 19.459 -5.144 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.652 20.163 -3.558 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.720 18.687 -3.402 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.750 20.817 -6.448 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.291 21.742 -6.023 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.807 22.011 -5.130 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.725 18.318 -4.753 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.259 18.085 -5.735 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.206 19.583 -5.892 1.00 31.21 H new ATOM 140 N ALA A 10 8.671 21.673 -1.946 1.00 23.32 N ATOM 141 CA ALA A 10 9.491 22.703 -1.317 1.00 32.12 C ATOM 142 C ALA A 10 10.866 22.159 -0.947 1.00 53.24 C ATOM 143 O ALA A 10 10.988 21.040 -0.448 1.00 73.00 O ATOM 144 CB ALA A 10 8.790 23.254 -0.085 1.00 34.32 C ATOM 0 H ALA A 10 8.841 20.729 -1.600 1.00 23.32 H new ATOM 0 HA ALA A 10 9.631 23.512 -2.035 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.412 24.022 0.375 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.833 23.688 -0.375 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.621 22.448 0.629 1.00 34.32 H new ATOM 150 N GLN A 11 11.899 22.958 -1.194 1.00 45.11 N ATOM 151 CA GLN A 11 13.266 22.555 -0.887 1.00 42.22 C ATOM 152 C GLN A 11 13.379 22.060 0.551 1.00 4.13 C ATOM 153 O GLN A 11 12.557 22.381 1.410 1.00 10.31 O ATOM 154 CB GLN A 11 14.227 23.723 -1.113 1.00 62.51 C ATOM 155 CG GLN A 11 13.705 25.051 -0.588 1.00 14.52 C ATOM 156 CD GLN A 11 14.762 26.138 -0.597 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.395 26.412 0.423 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.959 26.763 -1.751 1.00 51.20 N ATOM 0 H GLN A 11 11.815 23.888 -1.606 1.00 45.11 H new ATOM 0 HA GLN A 11 13.535 21.737 -1.555 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.178 23.499 -0.629 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.427 23.817 -2.180 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.857 25.369 -1.194 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.337 24.916 0.429 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.412 26.503 -2.572 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.658 27.503 -1.817 1.00 51.20 H new ATOM 167 N PRO A 12 14.419 21.258 0.822 1.00 25.12 N ATOM 168 CA PRO A 12 14.663 20.701 2.156 1.00 33.44 C ATOM 169 C PRO A 12 15.097 21.766 3.158 1.00 51.53 C ATOM 170 O PRO A 12 15.166 21.509 4.360 1.00 15.13 O ATOM 171 CB PRO A 12 15.793 19.697 1.919 1.00 64.03 C ATOM 172 CG PRO A 12 16.495 20.195 0.704 1.00 75.42 C ATOM 173 CD PRO A 12 15.438 20.832 -0.153 1.00 64.31 C ATOM 0 HA PRO A 12 13.764 20.258 2.584 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.467 19.651 2.774 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.403 18.691 1.766 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.269 20.915 0.968 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.986 19.378 0.175 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.833 21.677 -0.717 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.031 20.128 -0.878 1.00 64.31 H new ATOM 181 N HIS A 13 15.388 22.961 2.655 1.00 20.30 N ATOM 182 CA HIS A 13 15.815 24.065 3.507 1.00 41.11 C ATOM 183 C HIS A 13 14.628 24.945 3.892 1.00 63.24 C ATOM 184 O HIS A 13 14.766 26.158 4.044 1.00 43.00 O ATOM 185 CB HIS A 13 16.876 24.905 2.796 1.00 74.54 C ATOM 186 CG HIS A 13 18.255 24.326 2.885 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.380 24.989 2.441 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.687 23.139 3.370 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.444 24.234 2.649 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.050 23.106 3.212 1.00 72.22 N ATOM 0 H HIS A 13 15.336 23.190 1.662 1.00 20.30 H new ATOM 0 HA HIS A 13 16.244 23.644 4.416 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.602 25.010 1.746 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.883 25.907 3.225 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.073 22.362 3.801 1.00 11.51 H new ATOM 0 HE1 HIS A 13 21.462 24.495 2.401 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.660 22.335 3.485 1.00 72.22 H new ATOM 198 N ASN A 14 13.463 24.323 4.045 1.00 44.24 N ATOM 199 CA ASN A 14 12.252 25.050 4.411 1.00 10.33 C ATOM 200 C ASN A 14 12.053 26.264 3.508 1.00 72.31 C ATOM 201 O ASN A 14 12.270 27.403 3.923 1.00 70.12 O ATOM 202 CB ASN A 14 12.320 25.494 5.874 1.00 64.32 C ATOM 203 CG ASN A 14 10.970 25.932 6.409 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.841 27.011 6.988 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.958 25.095 6.216 1.00 73.01 N ATOM 0 H ASN A 14 13.332 23.319 3.922 1.00 44.24 H new ATOM 0 HA ASN A 14 11.403 24.379 4.282 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.700 24.673 6.483 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.029 26.316 5.969 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.026 25.336 6.553 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.113 24.211 5.731 1.00 73.01 H new ATOM 212 N CYS A 15 11.637 26.012 2.271 1.00 23.22 N ATOM 213 CA CYS A 15 11.407 27.082 1.309 1.00 52.52 C ATOM 214 C CYS A 15 10.808 26.534 0.017 1.00 64.23 C ATOM 215 O CYS A 15 10.810 25.325 -0.216 1.00 41.43 O ATOM 216 CB CYS A 15 12.716 27.814 1.007 1.00 4.23 C ATOM 217 SG CYS A 15 12.726 29.563 1.517 1.00 14.13 S ATOM 0 H CYS A 15 11.452 25.075 1.912 1.00 23.22 H new ATOM 0 HA CYS A 15 10.698 27.784 1.747 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.533 27.296 1.509 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.912 27.758 -0.064 1.00 4.23 H new ATOM 0 HG CYS A 15 13.875 30.095 1.222 1.00 14.13 H new ATOM 222 N VAL A 16 10.296 27.431 -0.819 1.00 5.22 N ATOM 223 CA VAL A 16 9.694 27.038 -2.088 1.00 34.21 C ATOM 224 C VAL A 16 10.730 27.023 -3.206 1.00 23.20 C ATOM 225 O VAL A 16 11.502 27.970 -3.363 1.00 3.23 O ATOM 226 CB VAL A 16 8.544 27.982 -2.481 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.375 27.829 -1.521 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.028 29.424 -2.517 1.00 65.42 C ATOM 0 H VAL A 16 10.286 28.435 -0.641 1.00 5.22 H new ATOM 0 HA VAL A 16 9.296 26.032 -1.951 1.00 34.21 H new ATOM 0 HB VAL A 16 8.201 27.712 -3.480 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.572 28.505 -1.815 1.00 44.15 H new ATOM 0 HG12 VAL A 16 7.013 26.801 -1.549 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.701 28.071 -0.509 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.202 30.078 -2.797 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.398 29.708 -1.532 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.831 29.520 -3.248 1.00 65.42 H new ATOM 238 N TYR A 17 10.741 25.945 -3.981 1.00 10.42 N ATOM 239 CA TYR A 17 11.684 25.806 -5.085 1.00 71.41 C ATOM 240 C TYR A 17 11.502 26.930 -6.101 1.00 4.35 C ATOM 241 O TYR A 17 10.458 27.039 -6.744 1.00 21.23 O ATOM 242 CB TYR A 17 11.505 24.450 -5.769 1.00 51.22 C ATOM 243 CG TYR A 17 12.377 23.359 -5.190 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.757 23.386 -5.354 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.822 22.303 -4.479 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.558 22.390 -4.827 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.615 21.304 -3.947 1.00 33.02 C ATOM 248 CZ TYR A 17 13.983 21.353 -4.124 1.00 74.11 C ATOM 249 OH TYR A 17 14.775 20.360 -3.597 1.00 13.03 O ATOM 0 H TYR A 17 10.108 25.154 -3.866 1.00 10.42 H new ATOM 0 HA TYR A 17 12.693 25.869 -4.678 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.461 24.148 -5.691 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.728 24.556 -6.831 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.211 24.198 -5.902 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.752 22.262 -4.339 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.629 22.424 -4.965 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.167 20.490 -3.396 1.00 33.02 H new ATOM 0 HH TYR A 17 14.213 19.706 -3.131 1.00 13.03 H new ATOM 259 N HIS A 18 12.528 27.763 -6.242 1.00 2.15 N ATOM 260 CA HIS A 18 12.483 28.878 -7.181 1.00 25.13 C ATOM 261 C HIS A 18 12.736 28.399 -8.607 1.00 34.34 C ATOM 262 O HIS A 18 13.858 28.036 -8.962 1.00 5.11 O ATOM 263 CB HIS A 18 13.517 29.938 -6.797 1.00 63.44 C ATOM 264 CG HIS A 18 13.208 31.300 -7.338 1.00 32.20 C ATOM 265 ND1 HIS A 18 14.021 31.953 -8.239 1.00 31.11 N ATOM 266 CD2 HIS A 18 12.166 32.131 -7.101 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.494 33.129 -8.533 1.00 22.43 C ATOM 268 NE2 HIS A 18 12.367 33.261 -7.855 1.00 54.14 N ATOM 0 H HIS A 18 13.400 27.687 -5.718 1.00 2.15 H new ATOM 0 HA HIS A 18 11.487 29.318 -7.135 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.582 29.994 -5.710 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.497 29.626 -7.159 1.00 63.44 H new ATOM 0 HD2 HIS A 18 11.332 31.941 -6.442 1.00 35.42 H new ATOM 0 HE1 HIS A 18 13.913 33.858 -9.211 1.00 22.43 H new ATOM 0 HE2 HIS A 18 11.747 34.071 -7.887 1.00 54.14 H new ATOM 276 N CYS A 19 11.684 28.398 -9.420 1.00 2.52 N ATOM 277 CA CYS A 19 11.790 27.961 -10.807 1.00 24.10 C ATOM 278 C CYS A 19 11.729 29.153 -11.759 1.00 23.20 C ATOM 279 O CYS A 19 10.961 30.091 -11.546 1.00 71.55 O ATOM 280 CB CYS A 19 10.672 26.971 -11.139 1.00 20.25 C ATOM 281 SG CYS A 19 9.009 27.714 -11.182 1.00 31.33 S ATOM 0 H CYS A 19 10.749 28.695 -9.142 1.00 2.52 H new ATOM 0 HA CYS A 19 12.753 27.466 -10.933 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.880 26.516 -12.107 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.681 26.169 -10.401 1.00 20.25 H new ATOM 286 N PHE A 20 12.543 29.107 -12.808 1.00 1.22 N ATOM 287 CA PHE A 20 12.582 30.182 -13.792 1.00 62.03 C ATOM 288 C PHE A 20 11.452 30.032 -14.807 1.00 32.04 C ATOM 289 O PHE A 20 10.870 31.020 -15.256 1.00 51.42 O ATOM 290 CB PHE A 20 13.931 30.194 -14.513 1.00 3.44 C ATOM 291 CG PHE A 20 15.058 30.713 -13.667 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.100 32.044 -13.286 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.076 29.869 -13.252 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.135 32.525 -12.506 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.113 30.344 -12.471 1.00 62.42 C ATOM 296 CZ PHE A 20 17.144 31.674 -12.100 1.00 23.52 C ATOM 0 H PHE A 20 13.184 28.337 -12.999 1.00 1.22 H new ATOM 0 HA PHE A 20 12.451 31.127 -13.265 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.169 29.181 -14.839 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.849 30.807 -15.411 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.314 32.714 -13.602 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.059 28.829 -13.542 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.154 33.565 -12.215 1.00 64.35 H new ATOM 0 HE2 PHE A 20 17.899 29.675 -12.151 1.00 62.42 H new ATOM 0 HZ PHE A 20 17.956 32.048 -11.494 1.00 23.52 H new ATOM 306 N ARG A 21 11.148 28.788 -15.166 1.00 72.23 N ATOM 307 CA ARG A 21 10.090 28.508 -16.128 1.00 64.43 C ATOM 308 C ARG A 21 9.493 27.123 -15.893 1.00 41.34 C ATOM 309 O ARG A 21 10.111 26.271 -15.254 1.00 12.13 O ATOM 310 CB ARG A 21 10.631 28.607 -17.556 1.00 13.25 C ATOM 311 CG ARG A 21 11.832 27.713 -17.814 1.00 71.02 C ATOM 312 CD ARG A 21 12.157 27.633 -19.298 1.00 12.14 C ATOM 313 NE ARG A 21 13.232 26.682 -19.572 1.00 75.33 N ATOM 314 CZ ARG A 21 13.745 26.480 -20.780 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.284 27.160 -21.821 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.721 25.597 -20.950 1.00 72.12 N ATOM 0 H ARG A 21 11.620 27.959 -14.805 1.00 72.23 H new ATOM 0 HA ARG A 21 9.304 29.251 -15.992 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.837 28.346 -18.255 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.908 29.641 -17.760 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.696 28.096 -17.271 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.632 26.713 -17.430 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.264 27.339 -19.849 1.00 12.14 H new ATOM 0 HD3 ARG A 21 12.445 28.620 -19.660 1.00 12.14 H new ATOM 0 HE ARG A 21 13.609 26.144 -18.792 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.534 27.840 -21.695 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.679 27.003 -22.748 1.00 53.34 H new ATOM 0 HH21 ARG A 21 15.078 25.072 -20.152 1.00 72.12 H new ATOM 0 HH22 ARG A 21 15.114 25.443 -21.879 1.00 72.12 H new ATOM 330 N ASP A 22 8.290 26.907 -16.413 1.00 32.34 N ATOM 331 CA ASP A 22 7.611 25.626 -16.260 1.00 53.30 C ATOM 332 C ASP A 22 8.514 24.476 -16.696 1.00 14.34 C ATOM 333 O ASP A 22 8.596 23.448 -16.024 1.00 45.40 O ATOM 334 CB ASP A 22 6.317 25.610 -17.075 1.00 24.22 C ATOM 335 CG ASP A 22 6.567 25.758 -18.563 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.406 24.759 -19.294 1.00 72.24 O ATOM 337 OD2 ASP A 22 6.924 26.874 -18.996 1.00 53.43 O1- ATOM 0 H ASP A 22 7.765 27.602 -16.944 1.00 32.34 H new ATOM 0 HA ASP A 22 7.369 25.495 -15.205 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.786 24.676 -16.890 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.668 26.418 -16.737 1.00 24.22 H new ATOM 342 N SER A 23 9.190 24.657 -17.826 1.00 23.20 N ATOM 343 CA SER A 23 10.083 23.633 -18.355 1.00 72.40 C ATOM 344 C SER A 23 11.069 23.168 -17.287 1.00 44.53 C ATOM 345 O SER A 23 11.501 22.016 -17.284 1.00 32.24 O ATOM 346 CB SER A 23 10.845 24.168 -19.569 1.00 11.41 C ATOM 347 OG SER A 23 12.048 23.448 -19.775 1.00 23.33 O ATOM 0 H SER A 23 9.136 25.503 -18.393 1.00 23.20 H new ATOM 0 HA SER A 23 9.477 22.781 -18.662 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.217 24.095 -20.457 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.070 25.225 -19.424 1.00 11.41 H new ATOM 0 HG SER A 23 12.515 23.809 -20.557 1.00 23.33 H new ATOM 353 N TYR A 24 11.422 24.075 -16.382 1.00 12.22 N ATOM 354 CA TYR A 24 12.358 23.761 -15.309 1.00 20.13 C ATOM 355 C TYR A 24 11.704 22.869 -14.258 1.00 30.23 C ATOM 356 O TYR A 24 12.202 21.787 -13.946 1.00 61.42 O ATOM 357 CB TYR A 24 12.869 25.046 -14.657 1.00 13.24 C ATOM 358 CG TYR A 24 13.983 24.818 -13.661 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.704 24.457 -12.348 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.314 24.963 -14.031 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.718 24.248 -11.434 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.335 24.755 -13.125 1.00 2.14 C ATOM 363 CZ TYR A 24 16.032 24.398 -11.827 1.00 35.33 C ATOM 364 OH TYR A 24 17.047 24.191 -10.920 1.00 25.32 O ATOM 0 H TYR A 24 11.074 25.034 -16.370 1.00 12.22 H new ATOM 0 HA TYR A 24 13.200 23.222 -15.743 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.222 25.723 -15.435 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.039 25.543 -14.154 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.677 24.338 -12.037 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.555 25.244 -15.046 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.484 23.969 -10.417 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.364 24.871 -13.430 1.00 2.14 H new ATOM 0 HH TYR A 24 17.912 24.336 -11.358 1.00 25.32 H new ATOM 374 N CYS A 25 10.582 23.331 -13.716 1.00 2.20 N ATOM 375 CA CYS A 25 9.856 22.578 -12.700 1.00 1.24 C ATOM 376 C CYS A 25 9.409 21.224 -13.243 1.00 44.44 C ATOM 377 O CYS A 25 9.385 20.230 -12.518 1.00 64.14 O ATOM 378 CB CYS A 25 8.642 23.372 -12.217 1.00 55.10 C ATOM 379 SG CYS A 25 7.544 22.445 -11.097 1.00 3.34 S ATOM 0 H CYS A 25 10.156 24.224 -13.964 1.00 2.20 H new ATOM 0 HA CYS A 25 10.528 22.409 -11.859 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.989 24.271 -11.707 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.067 23.699 -13.083 1.00 55.10 H new ATOM 384 N ASN A 26 9.056 21.193 -14.523 1.00 22.11 N ATOM 385 CA ASN A 26 8.608 19.962 -15.164 1.00 51.12 C ATOM 386 C ASN A 26 9.648 18.856 -15.003 1.00 34.54 C ATOM 387 O ASN A 26 9.358 17.792 -14.455 1.00 70.34 O ATOM 388 CB ASN A 26 8.334 20.205 -16.649 1.00 71.33 C ATOM 389 CG ASN A 26 7.612 19.042 -17.302 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.424 19.129 -17.614 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.329 17.943 -17.512 1.00 31.15 N ATOM 0 H ASN A 26 9.071 22.007 -15.138 1.00 22.11 H new ATOM 0 HA ASN A 26 7.685 19.644 -14.678 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.736 21.110 -16.762 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.278 20.380 -17.166 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.897 17.128 -17.948 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.311 17.915 -17.238 1.00 31.15 H new ATOM 398 N ASP A 27 10.859 19.116 -15.483 1.00 73.45 N ATOM 399 CA ASP A 27 11.943 18.144 -15.390 1.00 23.42 C ATOM 400 C ASP A 27 12.443 18.023 -13.954 1.00 71.33 C ATOM 401 O ASP A 27 12.803 16.936 -13.501 1.00 41.22 O ATOM 402 CB ASP A 27 13.096 18.545 -16.313 1.00 52.13 C ATOM 403 CG ASP A 27 13.432 17.464 -17.321 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.501 16.767 -17.777 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.626 17.316 -17.655 1.00 31.31 O1- ATOM 0 H ASP A 27 11.115 19.991 -15.940 1.00 73.45 H new ATOM 0 HA ASP A 27 11.557 17.174 -15.704 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.833 19.461 -16.841 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.979 18.765 -15.713 1.00 52.13 H new ATOM 410 N LEU A 28 12.464 19.145 -13.244 1.00 23.52 N ATOM 411 CA LEU A 28 12.921 19.166 -11.859 1.00 55.10 C ATOM 412 C LEU A 28 12.138 18.169 -11.012 1.00 23.14 C ATOM 413 O LEU A 28 12.687 17.540 -10.107 1.00 42.44 O ATOM 414 CB LEU A 28 12.778 20.572 -11.274 1.00 32.10 C ATOM 415 CG LEU A 28 12.719 20.662 -9.749 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.940 20.005 -9.127 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.607 22.114 -9.304 1.00 72.21 C ATOM 0 H LEU A 28 12.170 20.053 -13.605 1.00 23.52 H new ATOM 0 HA LEU A 28 13.973 18.879 -11.846 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.617 21.175 -11.621 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.872 21.022 -11.680 1.00 32.10 H new ATOM 0 HG LEU A 28 11.832 20.128 -9.407 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.880 20.079 -8.041 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.976 18.955 -9.417 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.842 20.509 -9.476 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.566 22.159 -8.216 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.475 22.671 -9.658 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.700 22.553 -9.720 1.00 72.21 H new ATOM 429 N CYS A 29 10.851 18.026 -11.313 1.00 51.22 N ATOM 430 CA CYS A 29 9.991 17.105 -10.581 1.00 63.43 C ATOM 431 C CYS A 29 10.343 15.656 -10.908 1.00 20.21 C ATOM 432 O CYS A 29 10.267 14.779 -10.048 1.00 33.23 O ATOM 433 CB CYS A 29 8.522 17.371 -10.915 1.00 20.01 C ATOM 434 SG CYS A 29 7.812 18.808 -10.049 1.00 33.41 S ATOM 0 H CYS A 29 10.381 18.537 -12.060 1.00 51.22 H new ATOM 0 HA CYS A 29 10.150 17.268 -9.515 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.427 17.524 -11.990 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.938 16.485 -10.666 1.00 20.01 H new ATOM 439 N ILE A 30 10.730 15.415 -12.157 1.00 12.34 N ATOM 440 CA ILE A 30 11.096 14.074 -12.596 1.00 45.22 C ATOM 441 C ILE A 30 12.216 13.500 -11.736 1.00 64.52 C ATOM 442 O ILE A 30 12.105 12.393 -11.209 1.00 13.44 O ATOM 443 CB ILE A 30 11.541 14.067 -14.071 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.474 14.722 -14.951 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.817 12.644 -14.535 1.00 54.53 C ATOM 446 CD1 ILE A 30 9.112 14.073 -14.835 1.00 15.13 C ATOM 0 H ILE A 30 10.798 16.130 -12.881 1.00 12.34 H new ATOM 0 HA ILE A 30 10.206 13.453 -12.490 1.00 45.22 H new ATOM 0 HB ILE A 30 12.463 14.642 -14.160 1.00 64.42 H new ATOM 0 HG12 ILE A 30 10.390 15.775 -14.682 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.798 14.683 -15.991 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.130 12.656 -15.579 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.608 12.209 -13.924 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.911 12.046 -14.435 1.00 54.53 H new ATOM 0 HD11 ILE A 30 8.406 14.589 -15.486 1.00 15.13 H new ATOM 0 HD12 ILE A 30 9.181 13.026 -15.132 1.00 15.13 H new ATOM 0 HD13 ILE A 30 8.766 14.135 -13.803 1.00 15.13 H new ATOM 458 N LYS A 31 13.297 14.261 -11.597 1.00 23.12 N ATOM 459 CA LYS A 31 14.438 13.830 -10.799 1.00 75.12 C ATOM 460 C LYS A 31 14.000 13.432 -9.393 1.00 3.30 C ATOM 461 O LYS A 31 14.546 12.500 -8.802 1.00 63.15 O ATOM 462 CB LYS A 31 15.483 14.946 -10.722 1.00 61.44 C ATOM 463 CG LYS A 31 16.665 14.612 -9.829 1.00 15.25 C ATOM 464 CD LYS A 31 16.431 15.069 -8.399 1.00 20.24 C ATOM 465 CE LYS A 31 17.739 15.211 -7.637 1.00 64.52 C ATOM 466 NZ LYS A 31 18.530 16.381 -8.107 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.406 15.179 -12.027 1.00 23.12 H new ATOM 0 HA LYS A 31 14.880 12.959 -11.283 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.847 15.161 -11.727 1.00 61.44 H new ATOM 0 HB3 LYS A 31 15.006 15.854 -10.354 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.841 13.536 -9.844 1.00 15.25 H new ATOM 0 HG3 LYS A 31 17.564 15.087 -10.221 1.00 15.25 H new ATOM 0 HD2 LYS A 31 15.906 16.024 -8.403 1.00 20.24 H new ATOM 0 HD3 LYS A 31 15.787 14.353 -7.888 1.00 20.24 H new ATOM 0 HE2 LYS A 31 17.530 15.318 -6.573 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.329 14.302 -7.756 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 19.242 16.629 -7.390 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 19.006 16.142 -9.000 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 17.895 17.191 -8.259 1.00 24.12 H new ATOM 480 N HIS A 32 13.010 14.144 -8.863 1.00 44.41 N ATOM 481 CA HIS A 32 12.497 13.863 -7.527 1.00 31.42 C ATOM 482 C HIS A 32 11.676 12.577 -7.519 1.00 3.24 C ATOM 483 O HIS A 32 11.615 11.874 -6.512 1.00 61.32 O ATOM 484 CB HIS A 32 11.642 15.030 -7.031 1.00 45.40 C ATOM 485 CG HIS A 32 12.443 16.229 -6.626 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.266 16.881 -5.423 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.429 16.893 -7.271 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.109 17.895 -5.346 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.827 17.925 -6.455 1.00 13.13 N ATOM 0 H HIS A 32 12.548 14.919 -9.338 1.00 44.41 H new ATOM 0 HA HIS A 32 13.348 13.734 -6.858 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.944 15.318 -7.817 1.00 45.40 H new ATOM 0 HB3 HIS A 32 11.046 14.698 -6.181 1.00 45.40 H new ATOM 0 HD1 HIS A 32 11.590 16.621 -4.705 1.00 51.01 H new ATOM 0 HD2 HIS A 32 13.829 16.656 -8.246 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.197 18.583 -4.518 1.00 32.10 H new ATOM 497 N GLY A 33 11.045 12.276 -8.650 1.00 33.31 N ATOM 498 CA GLY A 33 10.236 11.076 -8.751 1.00 61.22 C ATOM 499 C GLY A 33 8.778 11.381 -9.032 1.00 53.41 C ATOM 500 O GLY A 33 7.889 10.649 -8.597 1.00 65.43 O ATOM 0 H GLY A 33 11.080 12.842 -9.498 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.631 10.441 -9.545 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.313 10.510 -7.822 1.00 61.22 H new ATOM 504 N ALA A 34 8.532 12.465 -9.760 1.00 30.25 N ATOM 505 CA ALA A 34 7.171 12.865 -10.098 1.00 10.41 C ATOM 506 C ALA A 34 6.897 12.676 -11.586 1.00 5.44 C ATOM 507 O ALA A 34 7.824 12.553 -12.386 1.00 62.42 O ATOM 508 CB ALA A 34 6.932 14.312 -9.695 1.00 71.43 C ATOM 0 H ALA A 34 9.257 13.082 -10.127 1.00 30.25 H new ATOM 0 HA ALA A 34 6.482 12.226 -9.545 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.912 14.598 -9.953 1.00 71.43 H new ATOM 0 HB2 ALA A 34 7.078 14.419 -8.620 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.634 14.957 -10.223 1.00 71.43 H new ATOM 514 N GLU A 35 5.619 12.653 -11.950 1.00 44.45 N ATOM 515 CA GLU A 35 5.224 12.477 -13.342 1.00 40.10 C ATOM 516 C GLU A 35 5.550 13.722 -14.162 1.00 65.31 C ATOM 517 O GLU A 35 6.051 13.627 -15.282 1.00 72.03 O ATOM 518 CB GLU A 35 3.728 12.167 -13.437 1.00 4.44 C ATOM 519 CG GLU A 35 3.210 12.096 -14.863 1.00 71.32 C ATOM 520 CD GLU A 35 2.648 13.418 -15.347 1.00 53.52 C ATOM 521 OE1 GLU A 35 1.647 13.887 -14.764 1.00 70.20 O ATOM 522 OE2 GLU A 35 3.208 13.985 -16.308 1.00 34.44 O1- ATOM 0 H GLU A 35 4.839 12.754 -11.300 1.00 44.45 H new ATOM 0 HA GLU A 35 5.788 11.637 -13.749 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.530 11.217 -12.940 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.172 12.932 -12.895 1.00 4.44 H new ATOM 0 HG2 GLU A 35 4.019 11.786 -15.524 1.00 71.32 H new ATOM 0 HG3 GLU A 35 2.436 11.331 -14.926 1.00 71.32 H new ATOM 529 N SER A 36 5.262 14.888 -13.594 1.00 34.42 N ATOM 530 CA SER A 36 5.519 16.153 -14.273 1.00 13.32 C ATOM 531 C SER A 36 5.562 17.307 -13.276 1.00 32.22 C ATOM 532 O SER A 36 5.446 17.102 -12.068 1.00 5.00 O ATOM 533 CB SER A 36 4.445 16.417 -15.330 1.00 42.31 C ATOM 534 OG SER A 36 3.153 16.125 -14.828 1.00 73.25 O ATOM 0 H SER A 36 4.851 14.984 -12.666 1.00 34.42 H new ATOM 0 HA SER A 36 6.490 16.083 -14.762 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.489 17.460 -15.645 1.00 42.31 H new ATOM 0 HB3 SER A 36 4.642 15.809 -16.213 1.00 42.31 H new ATOM 0 HG SER A 36 2.504 16.148 -15.562 1.00 73.25 H new ATOM 540 N GLY A 37 5.730 18.521 -13.791 1.00 23.42 N ATOM 541 CA GLY A 37 5.785 19.690 -12.932 1.00 64.32 C ATOM 542 C GLY A 37 5.538 20.979 -13.691 1.00 62.21 C ATOM 543 O GLY A 37 5.933 21.110 -14.849 1.00 53.32 O ATOM 0 H GLY A 37 5.829 18.716 -14.787 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.043 19.590 -12.140 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.761 19.737 -12.450 1.00 64.32 H new ATOM 547 N GLU A 38 4.880 21.931 -13.037 1.00 4.13 N ATOM 548 CA GLU A 38 4.578 23.214 -13.660 1.00 53.53 C ATOM 549 C GLU A 38 4.696 24.351 -12.648 1.00 45.35 C ATOM 550 O GLU A 38 4.618 24.131 -11.439 1.00 50.04 O ATOM 551 CB GLU A 38 3.171 23.196 -14.261 1.00 5.33 C ATOM 552 CG GLU A 38 2.065 23.131 -13.220 1.00 62.52 C ATOM 553 CD GLU A 38 0.784 22.532 -13.768 1.00 44.45 C ATOM 554 OE1 GLU A 38 -0.049 23.298 -14.297 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.614 21.299 -13.667 1.00 42.11 O1- ATOM 0 H GLU A 38 4.546 21.838 -12.078 1.00 4.13 H new ATOM 0 HA GLU A 38 5.303 23.382 -14.456 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.034 24.090 -14.870 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.081 22.339 -14.928 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.405 22.538 -12.371 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.862 24.135 -12.847 1.00 62.52 H new ATOM 562 N CYS A 39 4.884 25.566 -13.151 1.00 32.53 N ATOM 563 CA CYS A 39 5.014 26.738 -12.294 1.00 61.25 C ATOM 564 C CYS A 39 3.655 27.389 -12.052 1.00 34.24 C ATOM 565 O CYS A 39 2.926 27.699 -12.994 1.00 51.12 O ATOM 566 CB CYS A 39 5.972 27.752 -12.922 1.00 4.32 C ATOM 567 SG CYS A 39 7.733 27.313 -12.756 1.00 13.33 S ATOM 0 H CYS A 39 4.950 25.765 -14.149 1.00 32.53 H new ATOM 0 HA CYS A 39 5.417 26.412 -11.335 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.732 27.855 -13.980 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.806 28.726 -12.461 1.00 4.32 H new ATOM 695 N ALA A 48 6.543 29.476 -7.842 1.00 25.22 N ATOM 696 CA ALA A 48 6.863 28.220 -7.175 1.00 20.31 C ATOM 697 C ALA A 48 6.749 27.043 -8.137 1.00 62.03 C ATOM 698 O ALA A 48 6.137 27.153 -9.200 1.00 5.43 O ATOM 699 CB ALA A 48 5.951 28.013 -5.974 1.00 11.11 C ATOM 0 HA ALA A 48 7.895 28.274 -6.829 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.201 27.071 -5.485 1.00 11.11 H new ATOM 0 HB2 ALA A 48 6.085 28.834 -5.270 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.913 27.985 -6.306 1.00 11.11 H new ATOM 705 N CYS A 49 7.342 25.916 -7.759 1.00 64.13 N ATOM 706 CA CYS A 49 7.310 24.717 -8.589 1.00 15.45 C ATOM 707 C CYS A 49 6.285 23.718 -8.060 1.00 75.41 C ATOM 708 O CYS A 49 6.363 23.284 -6.911 1.00 63.42 O ATOM 709 CB CYS A 49 8.694 24.068 -8.639 1.00 71.42 C ATOM 710 SG CYS A 49 8.725 22.447 -9.471 1.00 55.34 S ATOM 0 H CYS A 49 7.851 25.807 -6.882 1.00 64.13 H new ATOM 0 HA CYS A 49 7.019 25.011 -9.597 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.381 24.741 -9.152 1.00 71.42 H new ATOM 0 HB3 CYS A 49 9.065 23.949 -7.621 1.00 71.42 H new ATOM 715 N TRP A 50 5.327 23.358 -8.905 1.00 1.42 N ATOM 716 CA TRP A 50 4.287 22.409 -8.523 1.00 74.15 C ATOM 717 C TRP A 50 4.612 21.010 -9.036 1.00 11.11 C ATOM 718 O TRP A 50 5.058 20.843 -10.171 1.00 1.23 O ATOM 719 CB TRP A 50 2.931 22.862 -9.065 1.00 4.25 C ATOM 720 CG TRP A 50 1.875 21.801 -8.986 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.642 20.808 -9.893 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.908 21.631 -7.944 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.589 20.029 -9.478 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.122 20.512 -8.284 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.632 22.311 -6.755 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -0.921 20.063 -7.479 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.404 21.865 -5.957 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.170 20.749 -6.321 1.00 20.44 C ATOM 0 H TRP A 50 5.248 23.708 -9.860 1.00 1.42 H new ATOM 0 HA TRP A 50 4.242 22.375 -7.434 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.599 23.737 -8.507 1.00 4.25 H new ATOM 0 HB3 TRP A 50 3.048 23.172 -10.104 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.203 20.657 -10.803 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.216 19.222 -9.978 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.218 23.170 -6.465 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.513 19.204 -7.758 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.627 22.385 -5.037 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -1.972 20.424 -5.675 1.00 20.44 H new ATOM 739 N CYS A 51 4.384 20.008 -8.193 1.00 52.11 N ATOM 740 CA CYS A 51 4.653 18.623 -8.561 1.00 24.11 C ATOM 741 C CYS A 51 3.382 17.782 -8.475 1.00 3.13 C ATOM 742 O CYS A 51 2.605 17.907 -7.528 1.00 42.43 O ATOM 743 CB CYS A 51 5.731 18.033 -7.652 1.00 64.12 C ATOM 744 SG CYS A 51 7.421 18.593 -8.041 1.00 12.42 S ATOM 0 H CYS A 51 4.014 20.130 -7.250 1.00 52.11 H new ATOM 0 HA CYS A 51 5.009 18.608 -9.591 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.502 18.294 -6.619 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.695 16.946 -7.722 1.00 64.12 H new ATOM 749 N VAL A 52 3.179 16.924 -9.469 1.00 54.44 N ATOM 750 CA VAL A 52 2.005 16.061 -9.506 1.00 1.41 C ATOM 751 C VAL A 52 2.321 14.677 -8.946 1.00 35.23 C ATOM 752 O VAL A 52 3.441 14.184 -9.080 1.00 32.43 O ATOM 753 CB VAL A 52 1.462 15.911 -10.940 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.531 15.336 -11.857 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.215 15.039 -10.949 1.00 52.22 C ATOM 0 H VAL A 52 3.813 16.808 -10.260 1.00 54.44 H new ATOM 0 HA VAL A 52 1.245 16.536 -8.886 1.00 1.41 H new ATOM 0 HB VAL A 52 1.189 16.898 -11.313 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.130 15.237 -12.866 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.393 16.002 -11.873 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.836 14.356 -11.490 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.155 14.944 -11.970 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.459 14.051 -10.558 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.553 15.496 -10.326 1.00 52.22 H new ATOM 765 N LYS A 53 1.328 14.057 -8.320 1.00 51.52 N ATOM 766 CA LYS A 53 1.499 12.729 -7.742 1.00 13.22 C ATOM 767 C LYS A 53 2.869 12.594 -7.085 1.00 64.34 C ATOM 768 O LYS A 53 3.538 11.569 -7.227 1.00 33.52 O ATOM 769 CB LYS A 53 1.328 11.656 -8.818 1.00 33.14 C ATOM 770 CG LYS A 53 2.389 11.710 -9.904 1.00 4.22 C ATOM 771 CD LYS A 53 2.510 10.383 -10.633 1.00 55.13 C ATOM 772 CE LYS A 53 3.939 9.862 -10.612 1.00 4.23 C ATOM 773 NZ LYS A 53 3.990 8.389 -10.402 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.396 14.452 -8.199 1.00 51.52 H new ATOM 0 HA LYS A 53 0.735 12.591 -6.977 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.352 10.673 -8.347 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.345 11.766 -9.276 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.141 12.496 -10.617 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.350 11.972 -9.462 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.848 9.651 -10.170 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.181 10.503 -11.665 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.430 10.112 -11.552 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.496 10.361 -9.819 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.981 8.074 -10.394 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.544 8.152 -9.493 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 3.481 7.911 -11.172 1.00 64.11 H new ATOM 787 N LEU A 54 3.281 13.632 -6.366 1.00 73.42 N ATOM 788 CA LEU A 54 4.571 13.629 -5.686 1.00 32.35 C ATOM 789 C LEU A 54 4.567 12.650 -4.515 1.00 41.42 C ATOM 790 O LEU A 54 3.642 12.619 -3.704 1.00 13.33 O ATOM 791 CB LEU A 54 4.912 15.035 -5.189 1.00 4.33 C ATOM 792 CG LEU A 54 6.401 15.354 -5.049 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.103 15.228 -6.393 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.595 16.749 -4.473 1.00 71.44 C ATOM 0 H LEU A 54 2.740 14.487 -6.239 1.00 73.42 H new ATOM 0 HA LEU A 54 5.330 13.310 -6.401 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.469 15.758 -5.873 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.437 15.181 -4.219 1.00 4.33 H new ATOM 0 HG LEU A 54 6.844 14.633 -4.362 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.162 15.459 -6.274 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.993 14.210 -6.767 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.658 15.925 -7.103 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.660 16.959 -4.380 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.137 17.483 -5.135 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.127 16.805 -3.490 1.00 71.44 H new ATOM 806 N PRO A 55 5.626 11.832 -4.424 1.00 2.22 N ATOM 807 CA PRO A 55 5.770 10.839 -3.355 1.00 52.23 C ATOM 808 C PRO A 55 6.026 11.484 -1.997 1.00 61.32 C ATOM 809 O PRO A 55 6.729 12.490 -1.898 1.00 73.55 O ATOM 810 CB PRO A 55 6.984 10.018 -3.795 1.00 12.32 C ATOM 811 CG PRO A 55 7.771 10.938 -4.662 1.00 4.22 C ATOM 812 CD PRO A 55 6.765 11.814 -5.357 1.00 52.32 C ATOM 0 HA PRO A 55 4.864 10.247 -3.223 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.569 9.686 -2.937 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.681 9.124 -4.340 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.465 11.535 -4.070 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.367 10.380 -5.384 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.157 12.816 -5.532 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.482 11.409 -6.328 1.00 52.32 H new ATOM 820 N LYS A 56 5.454 10.896 -0.952 1.00 71.02 N ATOM 821 CA LYS A 56 5.621 11.411 0.403 1.00 11.21 C ATOM 822 C LYS A 56 7.099 11.506 0.769 1.00 14.11 C ATOM 823 O LYS A 56 7.503 12.384 1.531 1.00 22.21 O ATOM 824 CB LYS A 56 4.892 10.513 1.405 1.00 30.52 C ATOM 825 CG LYS A 56 3.383 10.684 1.390 1.00 75.11 C ATOM 826 CD LYS A 56 2.672 9.391 1.749 1.00 40.13 C ATOM 827 CE LYS A 56 3.004 8.946 3.165 1.00 75.31 C ATOM 828 NZ LYS A 56 2.531 9.928 4.180 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.870 10.062 -1.017 1.00 71.02 H new ATOM 0 HA LYS A 56 5.190 12.411 0.442 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.133 9.472 1.190 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.263 10.725 2.408 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.097 11.465 2.095 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.063 11.014 0.402 1.00 75.11 H new ATOM 0 HD2 LYS A 56 1.595 9.528 1.653 1.00 40.13 H new ATOM 0 HD3 LYS A 56 2.958 8.610 1.045 1.00 40.13 H new ATOM 0 HE2 LYS A 56 2.546 7.976 3.358 1.00 75.31 H new ATOM 0 HE3 LYS A 56 4.082 8.815 3.261 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 2.590 9.503 5.128 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 3.128 10.779 4.144 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.545 10.188 3.978 1.00 44.22 H new ATOM 842 N SER A 57 7.899 10.599 0.221 1.00 2.13 N ATOM 843 CA SER A 57 9.332 10.580 0.493 1.00 33.33 C ATOM 844 C SER A 57 9.950 11.953 0.246 1.00 62.13 C ATOM 845 O SER A 57 10.871 12.366 0.950 1.00 23.33 O ATOM 846 CB SER A 57 10.025 9.531 -0.380 1.00 1.10 C ATOM 847 OG SER A 57 11.281 9.164 0.163 1.00 53.21 O ATOM 0 H SER A 57 7.580 9.867 -0.414 1.00 2.13 H new ATOM 0 HA SER A 57 9.474 10.320 1.542 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.391 8.649 -0.466 1.00 1.10 H new ATOM 0 HB3 SER A 57 10.162 9.925 -1.387 1.00 1.10 H new ATOM 0 HG SER A 57 11.702 8.492 -0.412 1.00 53.21 H new ATOM 853 N GLU A 58 9.437 12.653 -0.760 1.00 1.11 N ATOM 854 CA GLU A 58 9.939 13.979 -1.102 1.00 12.11 C ATOM 855 C GLU A 58 9.377 15.034 -0.154 1.00 61.31 C ATOM 856 O GLU A 58 8.322 14.859 0.456 1.00 74.24 O ATOM 857 CB GLU A 58 9.576 14.330 -2.546 1.00 23.11 C ATOM 858 CG GLU A 58 10.382 13.564 -3.580 1.00 44.10 C ATOM 859 CD GLU A 58 11.876 13.654 -3.339 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.389 12.884 -2.500 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.534 14.496 -3.987 1.00 73.13 O1- ATOM 0 H GLU A 58 8.674 12.325 -1.353 1.00 1.11 H new ATOM 0 HA GLU A 58 11.024 13.965 -1.001 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.516 14.131 -2.704 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.726 15.399 -2.700 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.078 12.517 -3.569 1.00 44.10 H new ATOM 0 HG3 GLU A 58 10.154 13.952 -4.573 1.00 44.10 H new ATOM 868 N PRO A 59 10.099 16.157 -0.024 1.00 2.13 N ATOM 869 CA PRO A 59 9.692 17.264 0.849 1.00 51.42 C ATOM 870 C PRO A 59 8.465 17.997 0.320 1.00 2.41 C ATOM 871 O PRO A 59 8.124 17.888 -0.857 1.00 14.50 O ATOM 872 CB PRO A 59 10.912 18.188 0.840 1.00 51.43 C ATOM 873 CG PRO A 59 11.601 17.895 -0.448 1.00 64.20 C ATOM 874 CD PRO A 59 11.366 16.434 -0.720 1.00 62.41 C ATOM 0 HA PRO A 59 9.409 16.918 1.843 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.616 19.235 0.901 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.564 17.991 1.691 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.201 18.511 -1.253 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.667 18.113 -0.379 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.290 16.231 -1.788 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.179 15.818 -0.335 1.00 62.41 H new ATOM 882 N ILE A 60 7.804 18.745 1.199 1.00 53.33 N ATOM 883 CA ILE A 60 6.615 19.497 0.820 1.00 20.21 C ATOM 884 C ILE A 60 6.483 20.771 1.648 1.00 2.51 C ATOM 885 O ILE A 60 6.865 20.806 2.818 1.00 30.11 O ATOM 886 CB ILE A 60 5.338 18.654 0.990 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.288 18.039 2.390 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.275 17.568 -0.074 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.032 17.238 2.655 1.00 71.21 C ATOM 0 H ILE A 60 8.073 18.846 2.178 1.00 53.33 H new ATOM 0 HA ILE A 60 6.730 19.760 -0.232 1.00 20.21 H new ATOM 0 HB ILE A 60 4.472 19.305 0.869 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.156 17.394 2.525 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.364 18.835 3.130 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.367 16.980 0.059 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.268 18.027 -1.063 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.145 16.917 0.018 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.066 16.832 3.666 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.160 17.884 2.552 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.964 16.420 1.938 1.00 71.21 H new ATOM 901 N LYS A 61 5.939 21.815 1.033 1.00 32.50 N ATOM 902 CA LYS A 61 5.753 23.092 1.714 1.00 54.02 C ATOM 903 C LYS A 61 5.019 22.902 3.037 1.00 22.45 C ATOM 904 O LYS A 61 3.958 22.279 3.086 1.00 4.10 O ATOM 905 CB LYS A 61 4.974 24.060 0.820 1.00 71.21 C ATOM 906 CG LYS A 61 5.652 25.408 0.648 1.00 71.34 C ATOM 907 CD LYS A 61 5.870 26.097 1.985 1.00 5.13 C ATOM 908 CE LYS A 61 4.550 26.435 2.660 1.00 15.45 C ATOM 909 NZ LYS A 61 3.711 27.333 1.818 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.619 21.803 0.065 1.00 32.50 H new ATOM 0 HA LYS A 61 6.737 23.511 1.923 1.00 54.02 H new ATOM 0 HB2 LYS A 61 4.836 23.604 -0.161 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.981 24.213 1.243 1.00 71.21 H new ATOM 0 HG2 LYS A 61 6.610 25.273 0.147 1.00 71.34 H new ATOM 0 HG3 LYS A 61 5.043 26.043 0.005 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.458 25.451 2.637 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.447 27.009 1.835 1.00 5.13 H new ATOM 0 HE2 LYS A 61 4.002 25.516 2.868 1.00 15.45 H new ATOM 0 HE3 LYS A 61 4.745 26.914 3.620 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 2.951 27.743 2.398 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 4.301 28.097 1.430 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 3.294 26.787 1.037 1.00 73.54 H new