USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 236 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 28 LYS NZ :NH3+ 172:sc= -0.0975 (180deg=-0.278) USER MOD Set 1.2: A 34 HIS : no HD1:sc=-0.00393 X(o=-0.1,f=-0.53) USER MOD Set 2.1: A 14 HIS : no HD1:sc= -0.732 X(o=-47,f=-47) USER MOD Set 2.2: A 15 CYS SG : rot -74:sc= -27.3! USER MOD Set 2.3: A 35 CYS SG : rot -60:sc= -19! USER MOD Single : A 7 ASN : amide:sc= -1.63 K(o=-1.6,f=-3) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.016) USER MOD Single : A 31 GLN : amide:sc= -0.0845 K(o=-0.085,f=-0.93) USER MOD Single : A 32 THR OG1 : rot -130:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.403 3.100 -4.884 1.00 52.41 N ATOM 29 CA GLY A 3 4.631 3.851 -5.070 1.00 13.33 C ATOM 30 C GLY A 3 5.836 2.953 -5.263 1.00 62.21 C ATOM 31 O GLY A 3 5.946 1.903 -4.628 1.00 40.42 O ATOM 0 HA2 GLY A 3 4.526 4.504 -5.936 1.00 13.33 H new ATOM 0 HA3 GLY A 3 4.795 4.493 -4.205 1.00 13.33 H new ATOM 35 N CYS A 4 6.743 3.363 -6.143 1.00 51.34 N ATOM 36 CA CYS A 4 7.946 2.588 -6.421 1.00 73.32 C ATOM 37 C CYS A 4 8.801 3.272 -7.483 1.00 43.52 C ATOM 38 O CYS A 4 9.952 3.640 -7.247 1.00 2.35 O ATOM 39 CB CYS A 4 7.573 1.177 -6.882 1.00 41.33 C ATOM 40 SG CYS A 4 8.020 -0.134 -5.699 1.00 61.04 S ATOM 0 H CYS A 4 6.667 4.229 -6.677 1.00 51.34 H new ATOM 0 HA CYS A 4 8.526 2.522 -5.501 1.00 73.32 H new ATOM 0 HB2 CYS A 4 6.499 1.138 -7.063 1.00 41.33 H new ATOM 0 HB3 CYS A 4 8.064 0.976 -7.834 1.00 41.33 H new ATOM 45 N PRO A 5 8.227 3.448 -8.682 1.00 50.45 N ATOM 46 CA PRO A 5 8.918 4.090 -9.805 1.00 1.44 C ATOM 47 C PRO A 5 9.130 5.583 -9.578 1.00 15.45 C ATOM 48 O PRO A 5 10.218 6.108 -9.811 1.00 64.00 O ATOM 49 CB PRO A 5 7.971 3.858 -10.984 1.00 61.34 C ATOM 50 CG PRO A 5 6.626 3.698 -10.365 1.00 12.15 C ATOM 51 CD PRO A 5 6.858 3.035 -9.035 1.00 65.22 C ATOM 0 HA PRO A 5 9.917 3.681 -9.956 1.00 1.44 H new ATOM 0 HB2 PRO A 5 7.990 4.698 -11.678 1.00 61.34 H new ATOM 0 HB3 PRO A 5 8.254 2.971 -11.550 1.00 61.34 H new ATOM 0 HG2 PRO A 5 6.137 4.664 -10.239 1.00 12.15 H new ATOM 0 HG3 PRO A 5 5.976 3.091 -10.995 1.00 12.15 H new ATOM 0 HD2 PRO A 5 6.134 3.365 -8.290 1.00 65.22 H new ATOM 0 HD3 PRO A 5 6.771 1.951 -9.106 1.00 65.22 H new ATOM 59 N TRP A 6 8.083 6.261 -9.121 1.00 51.42 N ATOM 60 CA TRP A 6 8.155 7.695 -8.862 1.00 70.02 C ATOM 61 C TRP A 6 7.829 8.002 -7.405 1.00 23.13 C ATOM 62 O TRP A 6 8.382 8.931 -6.818 1.00 41.43 O ATOM 63 CB TRP A 6 7.194 8.449 -9.782 1.00 54.22 C ATOM 64 CG TRP A 6 6.051 7.608 -10.265 1.00 51.22 C ATOM 65 CD1 TRP A 6 5.966 6.947 -11.457 1.00 43.33 C ATOM 66 CD2 TRP A 6 4.830 7.340 -9.568 1.00 14.01 C ATOM 67 NE1 TRP A 6 4.766 6.284 -11.543 1.00 53.41 N ATOM 68 CE2 TRP A 6 4.051 6.509 -10.396 1.00 72.44 C ATOM 69 CE3 TRP A 6 4.319 7.719 -8.324 1.00 10.33 C ATOM 70 CZ2 TRP A 6 2.790 6.053 -10.019 1.00 42.15 C ATOM 71 CZ3 TRP A 6 3.068 7.267 -7.951 1.00 74.31 C ATOM 72 CH2 TRP A 6 2.315 6.440 -8.796 1.00 11.20 C ATOM 0 H TRP A 6 7.175 5.841 -8.922 1.00 51.42 H new ATOM 0 HA TRP A 6 9.174 8.025 -9.064 1.00 70.02 H new ATOM 0 HB2 TRP A 6 6.799 9.316 -9.252 1.00 54.22 H new ATOM 0 HB3 TRP A 6 7.747 8.826 -10.642 1.00 54.22 H new ATOM 0 HD1 TRP A 6 6.730 6.946 -12.220 1.00 43.33 H new ATOM 0 HE1 TRP A 6 4.457 5.716 -12.332 1.00 53.41 H new ATOM 0 HE3 TRP A 6 4.892 8.354 -7.665 1.00 10.33 H new ATOM 0 HZ2 TRP A 6 2.208 5.417 -10.669 1.00 42.15 H new ATOM 0 HZ3 TRP A 6 2.663 7.556 -6.992 1.00 74.31 H new ATOM 0 HH2 TRP A 6 1.341 6.102 -8.475 1.00 11.20 H new ATOM 83 N ASN A 7 6.929 7.215 -6.826 1.00 34.45 N ATOM 84 CA ASN A 7 6.530 7.403 -5.436 1.00 15.55 C ATOM 85 C ASN A 7 7.393 6.560 -4.502 1.00 74.23 C ATOM 86 O ASN A 7 6.986 6.237 -3.387 1.00 34.51 O ATOM 87 CB ASN A 7 5.055 7.039 -5.253 1.00 13.43 C ATOM 88 CG ASN A 7 4.167 8.264 -5.137 1.00 61.50 C ATOM 89 OD1 ASN A 7 4.519 9.346 -5.607 1.00 73.42 O ATOM 90 ND2 ASN A 7 3.009 8.097 -4.508 1.00 42.24 N ATOM 0 H ASN A 7 6.462 6.441 -7.298 1.00 34.45 H new ATOM 0 HA ASN A 7 6.672 8.454 -5.183 1.00 15.55 H new ATOM 0 HB2 ASN A 7 4.726 6.433 -6.097 1.00 13.43 H new ATOM 0 HB3 ASN A 7 4.943 6.426 -4.358 1.00 13.43 H new ATOM 0 HD21 ASN A 7 2.370 8.884 -4.399 1.00 42.24 H new ATOM 0 HD22 ASN A 7 2.759 7.181 -4.134 1.00 42.24 H new ATOM 97 N ALA A 8 8.587 6.207 -4.967 1.00 52.30 N ATOM 98 CA ALA A 8 9.509 5.404 -4.174 1.00 34.14 C ATOM 99 C ALA A 8 9.696 5.998 -2.782 1.00 20.44 C ATOM 100 O ALA A 8 9.897 5.271 -1.808 1.00 41.11 O ATOM 101 CB ALA A 8 10.849 5.284 -4.883 1.00 61.32 C ATOM 0 H ALA A 8 8.938 6.465 -5.889 1.00 52.30 H new ATOM 0 HA ALA A 8 9.080 4.408 -4.061 1.00 34.14 H new ATOM 0 HB1 ALA A 8 11.528 4.682 -4.279 1.00 61.32 H new ATOM 0 HB2 ALA A 8 10.706 4.807 -5.853 1.00 61.32 H new ATOM 0 HB3 ALA A 8 11.275 6.277 -5.026 1.00 61.32 H new ATOM 107 N TYR A 9 9.630 7.321 -2.695 1.00 13.45 N ATOM 108 CA TYR A 9 9.795 8.013 -1.422 1.00 24.14 C ATOM 109 C TYR A 9 8.836 7.460 -0.372 1.00 55.24 C ATOM 110 O TYR A 9 9.119 7.497 0.824 1.00 4.23 O ATOM 111 CB TYR A 9 9.565 9.515 -1.599 1.00 72.52 C ATOM 112 CG TYR A 9 10.569 10.373 -0.863 1.00 35.54 C ATOM 113 CD1 TYR A 9 11.922 10.313 -1.171 1.00 60.53 C ATOM 114 CD2 TYR A 9 10.164 11.242 0.142 1.00 11.34 C ATOM 115 CE1 TYR A 9 12.843 11.094 -0.501 1.00 30.04 C ATOM 116 CE2 TYR A 9 11.078 12.029 0.817 1.00 35.53 C ATOM 117 CZ TYR A 9 12.416 11.951 0.492 1.00 33.34 C ATOM 118 OH TYR A 9 13.329 12.731 1.163 1.00 1.23 O ATOM 0 H TYR A 9 9.463 7.937 -3.491 1.00 13.45 H new ATOM 0 HA TYR A 9 10.816 7.847 -1.078 1.00 24.14 H new ATOM 0 HB2 TYR A 9 9.603 9.757 -2.661 1.00 72.52 H new ATOM 0 HB3 TYR A 9 8.563 9.764 -1.251 1.00 72.52 H new ATOM 0 HD1 TYR A 9 12.260 9.644 -1.948 1.00 60.53 H new ATOM 0 HD2 TYR A 9 9.117 11.304 0.400 1.00 11.34 H new ATOM 0 HE1 TYR A 9 13.891 11.034 -0.753 1.00 30.04 H new ATOM 0 HE2 TYR A 9 10.746 12.701 1.595 1.00 35.53 H new ATOM 0 HH TYR A 9 12.864 13.278 1.830 1.00 1.23 H new ATOM 128 N GLU A 10 7.698 6.947 -0.832 1.00 3.42 N ATOM 129 CA GLU A 10 6.696 6.387 0.067 1.00 71.13 C ATOM 130 C GLU A 10 7.193 5.087 0.693 1.00 10.44 C ATOM 131 O GLU A 10 7.050 4.871 1.897 1.00 34.41 O ATOM 132 CB GLU A 10 5.388 6.135 -0.686 1.00 52.21 C ATOM 133 CG GLU A 10 4.363 5.354 0.119 1.00 71.02 C ATOM 134 CD GLU A 10 3.019 6.052 0.186 1.00 15.20 C ATOM 135 OE1 GLU A 10 3.001 7.290 0.351 1.00 43.25 O ATOM 136 OE2 GLU A 10 1.984 5.362 0.074 1.00 23.55 O ATOM 0 H GLU A 10 7.448 6.908 -1.820 1.00 3.42 H new ATOM 0 HA GLU A 10 6.516 7.109 0.864 1.00 71.13 H new ATOM 0 HB2 GLU A 10 4.956 7.092 -0.977 1.00 52.21 H new ATOM 0 HB3 GLU A 10 5.607 5.591 -1.605 1.00 52.21 H new ATOM 0 HG2 GLU A 10 4.234 4.367 -0.325 1.00 71.02 H new ATOM 0 HG3 GLU A 10 4.740 5.202 1.130 1.00 71.02 H new ATOM 143 N CYS A 11 7.778 4.225 -0.132 1.00 15.24 N ATOM 144 CA CYS A 11 8.295 2.946 0.339 1.00 4.42 C ATOM 145 C CYS A 11 9.595 3.139 1.116 1.00 34.53 C ATOM 146 O CYS A 11 9.952 2.318 1.961 1.00 32.44 O ATOM 147 CB CYS A 11 8.529 2.001 -0.841 1.00 43.40 C ATOM 148 SG CYS A 11 8.552 0.237 -0.388 1.00 1.12 S ATOM 0 H CYS A 11 7.906 4.389 -1.131 1.00 15.24 H new ATOM 0 HA CYS A 11 7.554 2.506 1.007 1.00 4.42 H new ATOM 0 HB2 CYS A 11 7.748 2.164 -1.584 1.00 43.40 H new ATOM 0 HB3 CYS A 11 9.477 2.256 -1.314 1.00 43.40 H new ATOM 153 N ASP A 12 10.296 4.228 0.824 1.00 24.12 N ATOM 154 CA ASP A 12 11.555 4.529 1.496 1.00 42.51 C ATOM 155 C ASP A 12 11.310 4.977 2.934 1.00 64.53 C ATOM 156 O ASP A 12 11.857 4.401 3.875 1.00 61.13 O ATOM 157 CB ASP A 12 12.317 5.615 0.734 1.00 62.21 C ATOM 158 CG ASP A 12 13.526 6.118 1.498 1.00 42.13 C ATOM 159 OD1 ASP A 12 14.502 5.352 1.635 1.00 63.45 O ATOM 160 OD2 ASP A 12 13.496 7.278 1.960 1.00 51.35 O ATOM 0 H ASP A 12 10.015 4.917 0.127 1.00 24.12 H new ATOM 0 HA ASP A 12 12.155 3.619 1.515 1.00 42.51 H new ATOM 0 HB2 ASP A 12 12.638 5.221 -0.230 1.00 62.21 H new ATOM 0 HB3 ASP A 12 11.647 6.450 0.530 1.00 62.21 H new ATOM 165 N ARG A 13 10.487 6.007 3.096 1.00 75.34 N ATOM 166 CA ARG A 13 10.171 6.532 4.418 1.00 4.44 C ATOM 167 C ARG A 13 9.590 5.441 5.313 1.00 43.32 C ATOM 168 O ARG A 13 9.663 5.525 6.539 1.00 14.23 O ATOM 169 CB ARG A 13 9.183 7.695 4.306 1.00 23.14 C ATOM 170 CG ARG A 13 9.846 9.031 4.011 1.00 35.20 C ATOM 171 CD ARG A 13 9.558 10.049 5.104 1.00 62.34 C ATOM 172 NE ARG A 13 10.368 11.255 4.955 1.00 60.14 N ATOM 173 CZ ARG A 13 10.116 12.393 5.592 1.00 30.31 C ATOM 174 NH1 ARG A 13 9.082 12.479 6.418 1.00 23.30 N ATOM 175 NH2 ARG A 13 10.899 13.447 5.404 1.00 0.35 N ATOM 0 H ARG A 13 10.027 6.495 2.328 1.00 75.34 H new ATOM 0 HA ARG A 13 11.096 6.892 4.868 1.00 4.44 H new ATOM 0 HB2 ARG A 13 8.463 7.474 3.518 1.00 23.14 H new ATOM 0 HB3 ARG A 13 8.622 7.775 5.237 1.00 23.14 H new ATOM 0 HG2 ARG A 13 10.923 8.891 3.917 1.00 35.20 H new ATOM 0 HG3 ARG A 13 9.489 9.412 3.054 1.00 35.20 H new ATOM 0 HD2 ARG A 13 8.502 10.317 5.081 1.00 62.34 H new ATOM 0 HD3 ARG A 13 9.752 9.600 6.078 1.00 62.34 H new ATOM 0 HE ARG A 13 11.171 11.222 4.327 1.00 60.14 H new ATOM 0 HH11 ARG A 13 8.478 11.670 6.565 1.00 23.30 H new ATOM 0 HH12 ARG A 13 8.891 13.354 6.906 1.00 23.30 H new ATOM 0 HH21 ARG A 13 11.695 13.384 4.770 1.00 0.35 H new ATOM 0 HH22 ARG A 13 10.705 14.320 5.894 1.00 0.35 H new ATOM 189 N HIS A 14 9.014 4.418 4.691 1.00 75.14 N ATOM 190 CA HIS A 14 8.420 3.310 5.430 1.00 32.22 C ATOM 191 C HIS A 14 9.460 2.625 6.311 1.00 3.34 C ATOM 192 O HIS A 14 9.198 2.316 7.474 1.00 11.21 O ATOM 193 CB HIS A 14 7.805 2.296 4.465 1.00 64.32 C ATOM 194 CG HIS A 14 7.139 1.143 5.151 1.00 50.20 C ATOM 195 ND1 HIS A 14 5.769 1.008 5.237 1.00 44.14 N ATOM 196 CD2 HIS A 14 7.662 0.068 5.785 1.00 70.43 C ATOM 197 CE1 HIS A 14 5.479 -0.100 5.895 1.00 52.22 C ATOM 198 NE2 HIS A 14 6.610 -0.689 6.238 1.00 32.41 N ATOM 0 H HIS A 14 8.946 4.333 3.677 1.00 75.14 H new ATOM 0 HA HIS A 14 7.635 3.713 6.070 1.00 32.22 H new ATOM 0 HB2 HIS A 14 7.075 2.804 3.834 1.00 64.32 H new ATOM 0 HB3 HIS A 14 8.585 1.915 3.806 1.00 64.32 H new ATOM 0 HD2 HIS A 14 8.712 -0.153 5.911 1.00 70.43 H new ATOM 0 HE1 HIS A 14 4.486 -0.463 6.115 1.00 52.22 H new ATOM 0 HE2 HIS A 14 6.689 -1.564 6.756 1.00 32.41 H new ATOM 206 N CYS A 15 10.642 2.391 5.750 1.00 34.51 N ATOM 207 CA CYS A 15 11.722 1.742 6.483 1.00 32.43 C ATOM 208 C CYS A 15 12.597 2.774 7.188 1.00 24.43 C ATOM 209 O CYS A 15 13.043 2.560 8.316 1.00 34.30 O ATOM 210 CB CYS A 15 12.574 0.896 5.535 1.00 40.00 C ATOM 211 SG CYS A 15 11.660 -0.448 4.713 1.00 60.24 S ATOM 0 H CYS A 15 10.876 2.642 4.789 1.00 34.51 H new ATOM 0 HA CYS A 15 11.277 1.093 7.237 1.00 32.43 H new ATOM 0 HB2 CYS A 15 13.006 1.546 4.774 1.00 40.00 H new ATOM 0 HB3 CYS A 15 13.404 0.466 6.095 1.00 40.00 H new ATOM 0 HG CYS A 15 11.430 -1.401 5.566 1.00 60.24 H new ATOM 216 N VAL A 16 12.840 3.894 6.516 1.00 42.04 N ATOM 217 CA VAL A 16 13.661 4.960 7.077 1.00 0.30 C ATOM 218 C VAL A 16 13.177 5.351 8.469 1.00 42.21 C ATOM 219 O VAL A 16 13.964 5.779 9.313 1.00 1.04 O ATOM 220 CB VAL A 16 13.655 6.208 6.174 1.00 12.11 C ATOM 221 CG1 VAL A 16 14.470 7.327 6.804 1.00 50.21 C ATOM 222 CG2 VAL A 16 14.184 5.866 4.790 1.00 71.04 C ATOM 0 H VAL A 16 12.480 4.087 5.581 1.00 42.04 H new ATOM 0 HA VAL A 16 14.678 4.574 7.144 1.00 0.30 H new ATOM 0 HB VAL A 16 12.627 6.555 6.069 1.00 12.11 H new ATOM 0 HG11 VAL A 16 14.454 8.200 6.152 1.00 50.21 H new ATOM 0 HG12 VAL A 16 14.042 7.589 7.771 1.00 50.21 H new ATOM 0 HG13 VAL A 16 15.499 6.995 6.941 1.00 50.21 H new ATOM 0 HG21 VAL A 16 14.173 6.759 4.165 1.00 71.04 H new ATOM 0 HG22 VAL A 16 15.205 5.494 4.873 1.00 71.04 H new ATOM 0 HG23 VAL A 16 13.554 5.100 4.339 1.00 71.04 H new ATOM 232 N SER A 17 11.877 5.201 8.702 1.00 62.35 N ATOM 233 CA SER A 17 11.287 5.541 9.991 1.00 51.23 C ATOM 234 C SER A 17 11.678 4.519 11.054 1.00 11.40 C ATOM 235 O SER A 17 11.896 4.866 12.215 1.00 15.02 O ATOM 236 CB SER A 17 9.763 5.615 9.874 1.00 3.22 C ATOM 237 OG SER A 17 9.238 6.641 10.699 1.00 31.42 O ATOM 0 H SER A 17 11.212 4.846 8.015 1.00 62.35 H new ATOM 0 HA SER A 17 11.669 6.516 10.292 1.00 51.23 H new ATOM 0 HB2 SER A 17 9.483 5.799 8.837 1.00 3.22 H new ATOM 0 HB3 SER A 17 9.326 4.657 10.157 1.00 3.22 H new ATOM 0 HG SER A 17 8.263 6.669 10.605 1.00 31.42 H new ATOM 243 N LYS A 18 11.765 3.257 10.649 1.00 43.14 N ATOM 244 CA LYS A 18 12.131 2.183 11.564 1.00 61.41 C ATOM 245 C LYS A 18 13.599 2.287 11.966 1.00 33.34 C ATOM 246 O LYS A 18 13.961 2.006 13.108 1.00 33.40 O ATOM 247 CB LYS A 18 11.864 0.821 10.918 1.00 52.33 C ATOM 248 CG LYS A 18 10.427 0.350 11.064 1.00 43.10 C ATOM 249 CD LYS A 18 9.609 0.663 9.823 1.00 55.41 C ATOM 250 CE LYS A 18 8.877 -0.568 9.312 1.00 21.50 C ATOM 251 NZ LYS A 18 7.748 -0.953 10.204 1.00 50.43 N ATOM 0 H LYS A 18 11.587 2.953 9.692 1.00 43.14 H new ATOM 0 HA LYS A 18 11.519 2.280 12.461 1.00 61.41 H new ATOM 0 HB2 LYS A 18 12.114 0.876 9.858 1.00 52.33 H new ATOM 0 HB3 LYS A 18 12.528 0.080 11.364 1.00 52.33 H new ATOM 0 HG2 LYS A 18 10.412 -0.724 11.249 1.00 43.10 H new ATOM 0 HG3 LYS A 18 9.972 0.829 11.931 1.00 43.10 H new ATOM 0 HD2 LYS A 18 8.888 1.448 10.050 1.00 55.41 H new ATOM 0 HD3 LYS A 18 10.264 1.048 9.042 1.00 55.41 H new ATOM 0 HE2 LYS A 18 8.497 -0.374 8.309 1.00 21.50 H new ATOM 0 HE3 LYS A 18 9.577 -1.400 9.233 1.00 21.50 H new ATOM 0 HZ1 LYS A 18 7.275 -1.796 9.821 1.00 50.43 H new ATOM 0 HZ2 LYS A 18 8.113 -1.163 11.155 1.00 50.43 H new ATOM 0 HZ3 LYS A 18 7.067 -0.169 10.260 1.00 50.43 H new ATOM 265 N GLY A 19 14.440 2.694 11.021 1.00 52.14 N ATOM 266 CA GLY A 19 15.858 2.829 11.297 1.00 10.42 C ATOM 267 C GLY A 19 16.722 2.276 10.181 1.00 13.31 C ATOM 268 O GLY A 19 17.902 2.612 10.075 1.00 14.12 O ATOM 0 H GLY A 19 14.165 2.933 10.068 1.00 52.14 H new ATOM 0 HA2 GLY A 19 16.097 3.882 11.449 1.00 10.42 H new ATOM 0 HA3 GLY A 19 16.095 2.311 12.226 1.00 10.42 H new ATOM 272 N TYR A 20 16.135 1.425 9.347 1.00 15.23 N ATOM 273 CA TYR A 20 16.860 0.821 8.236 1.00 75.11 C ATOM 274 C TYR A 20 17.263 1.876 7.211 1.00 41.23 C ATOM 275 O TYR A 20 17.039 3.071 7.409 1.00 33.22 O ATOM 276 CB TYR A 20 16.004 -0.256 7.566 1.00 14.54 C ATOM 277 CG TYR A 20 15.810 -1.491 8.416 1.00 3.04 C ATOM 278 CD1 TYR A 20 16.877 -2.332 8.708 1.00 2.30 C ATOM 279 CD2 TYR A 20 14.560 -1.817 8.929 1.00 44.22 C ATOM 280 CE1 TYR A 20 16.705 -3.462 9.484 1.00 52.25 C ATOM 281 CE2 TYR A 20 14.379 -2.944 9.706 1.00 20.15 C ATOM 282 CZ TYR A 20 15.454 -3.764 9.981 1.00 41.44 C ATOM 283 OH TYR A 20 15.279 -4.888 10.755 1.00 55.33 O ATOM 0 H TYR A 20 15.159 1.138 9.419 1.00 15.23 H new ATOM 0 HA TYR A 20 17.765 0.362 8.633 1.00 75.11 H new ATOM 0 HB2 TYR A 20 15.028 0.166 7.324 1.00 14.54 H new ATOM 0 HB3 TYR A 20 16.469 -0.544 6.623 1.00 14.54 H new ATOM 0 HD1 TYR A 20 17.858 -2.098 8.322 1.00 2.30 H new ATOM 0 HD2 TYR A 20 13.716 -1.178 8.716 1.00 44.22 H new ATOM 0 HE1 TYR A 20 17.545 -4.105 9.700 1.00 52.25 H new ATOM 0 HE2 TYR A 20 13.401 -3.182 10.097 1.00 20.15 H new ATOM 0 HH TYR A 20 14.340 -4.956 11.026 1.00 55.33 H new ATOM 293 N THR A 21 17.860 1.426 6.112 1.00 45.15 N ATOM 294 CA THR A 21 18.297 2.329 5.054 1.00 14.42 C ATOM 295 C THR A 21 17.105 2.934 4.321 1.00 74.52 C ATOM 296 O THR A 21 17.059 4.138 4.076 1.00 3.43 O ATOM 297 CB THR A 21 19.199 1.608 4.036 1.00 65.11 C ATOM 298 OG1 THR A 21 20.375 1.114 4.687 1.00 4.32 O ATOM 299 CG2 THR A 21 19.596 2.545 2.905 1.00 75.23 C ATOM 0 H THR A 21 18.052 0.441 5.931 1.00 45.15 H new ATOM 0 HA THR A 21 18.868 3.124 5.533 1.00 14.42 H new ATOM 0 HB THR A 21 18.639 0.773 3.615 1.00 65.11 H new ATOM 0 HG1 THR A 21 20.943 0.655 4.033 1.00 4.32 H new ATOM 0 HG21 THR A 21 20.233 2.013 2.198 1.00 75.23 H new ATOM 0 HG22 THR A 21 18.701 2.897 2.393 1.00 75.23 H new ATOM 0 HG23 THR A 21 20.139 3.398 3.313 1.00 75.23 H new ATOM 307 N GLY A 22 16.139 2.088 3.972 1.00 3.03 N ATOM 308 CA GLY A 22 14.959 2.558 3.270 1.00 22.15 C ATOM 309 C GLY A 22 14.335 1.484 2.401 1.00 23.05 C ATOM 310 O GLY A 22 15.040 0.663 1.816 1.00 74.31 O ATOM 0 H GLY A 22 16.153 1.086 4.163 1.00 3.03 H new ATOM 0 HA2 GLY A 22 14.224 2.907 3.995 1.00 22.15 H new ATOM 0 HA3 GLY A 22 15.226 3.413 2.650 1.00 22.15 H new ATOM 314 N GLY A 23 13.008 1.489 2.318 1.00 22.35 N ATOM 315 CA GLY A 23 12.312 0.502 1.514 1.00 32.43 C ATOM 316 C GLY A 23 12.312 0.851 0.039 1.00 30.12 C ATOM 317 O GLY A 23 11.526 1.685 -0.408 1.00 32.31 O ATOM 0 H GLY A 23 12.403 2.159 2.793 1.00 22.35 H new ATOM 0 HA2 GLY A 23 12.781 -0.472 1.654 1.00 32.43 H new ATOM 0 HA3 GLY A 23 11.283 0.413 1.863 1.00 32.43 H new ATOM 321 N ASN A 24 13.198 0.212 -0.718 1.00 50.54 N ATOM 322 CA ASN A 24 13.299 0.462 -2.152 1.00 12.23 C ATOM 323 C ASN A 24 12.794 -0.736 -2.949 1.00 73.25 C ATOM 324 O ASN A 24 12.810 -1.869 -2.467 1.00 4.11 O ATOM 325 CB ASN A 24 14.747 0.771 -2.536 1.00 42.10 C ATOM 326 CG ASN A 24 15.488 1.520 -1.445 1.00 13.10 C ATOM 327 OD1 ASN A 24 16.605 1.158 -1.076 1.00 60.24 O ATOM 328 ND2 ASN A 24 14.866 2.571 -0.922 1.00 62.05 N ATOM 0 H ASN A 24 13.856 -0.482 -0.363 1.00 50.54 H new ATOM 0 HA ASN A 24 12.676 1.324 -2.391 1.00 12.23 H new ATOM 0 HB2 ASN A 24 15.269 -0.161 -2.752 1.00 42.10 H new ATOM 0 HB3 ASN A 24 14.759 1.363 -3.451 1.00 42.10 H new ATOM 0 HD21 ASN A 24 15.314 3.114 -0.184 1.00 62.05 H new ATOM 0 HD22 ASN A 24 13.940 2.835 -1.259 1.00 62.05 H new ATOM 335 N CYS A 25 12.345 -0.479 -4.174 1.00 3.54 N ATOM 336 CA CYS A 25 11.835 -1.535 -5.040 1.00 4.53 C ATOM 337 C CYS A 25 12.908 -1.998 -6.022 1.00 14.13 C ATOM 338 O CYS A 25 13.749 -1.210 -6.455 1.00 74.34 O ATOM 339 CB CYS A 25 10.604 -1.045 -5.805 1.00 64.12 C ATOM 340 SG CYS A 25 9.367 -0.205 -4.765 1.00 23.02 S ATOM 0 H CYS A 25 12.324 0.453 -4.589 1.00 3.54 H new ATOM 0 HA CYS A 25 11.552 -2.381 -4.413 1.00 4.53 H new ATOM 0 HB2 CYS A 25 10.926 -0.362 -6.591 1.00 64.12 H new ATOM 0 HB3 CYS A 25 10.132 -1.896 -6.296 1.00 64.12 H new ATOM 345 N ARG A 26 12.871 -3.280 -6.368 1.00 34.52 N ATOM 346 CA ARG A 26 13.839 -3.849 -7.297 1.00 60.24 C ATOM 347 C ARG A 26 13.209 -4.967 -8.123 1.00 33.34 C ATOM 348 O ARG A 26 12.050 -5.326 -7.918 1.00 52.34 O ATOM 349 CB ARG A 26 15.054 -4.384 -6.537 1.00 60.44 C ATOM 350 CG ARG A 26 15.953 -3.293 -5.979 1.00 53.05 C ATOM 351 CD ARG A 26 16.653 -2.526 -7.090 1.00 52.23 C ATOM 352 NE ARG A 26 18.079 -2.356 -6.824 1.00 15.35 N ATOM 353 CZ ARG A 26 18.972 -2.066 -7.762 1.00 44.34 C ATOM 354 NH1 ARG A 26 18.589 -1.914 -9.023 1.00 5.13 N ATOM 355 NH2 ARG A 26 20.252 -1.926 -7.441 1.00 63.43 N ATOM 0 H ARG A 26 12.181 -3.945 -6.019 1.00 34.52 H new ATOM 0 HA ARG A 26 14.162 -3.059 -7.975 1.00 60.24 H new ATOM 0 HB2 ARG A 26 14.710 -5.014 -5.717 1.00 60.44 H new ATOM 0 HB3 ARG A 26 15.638 -5.019 -7.203 1.00 60.44 H new ATOM 0 HG2 ARG A 26 15.360 -2.604 -5.377 1.00 53.05 H new ATOM 0 HG3 ARG A 26 16.697 -3.736 -5.317 1.00 53.05 H new ATOM 0 HD2 ARG A 26 16.521 -3.055 -8.034 1.00 52.23 H new ATOM 0 HD3 ARG A 26 16.187 -1.548 -7.204 1.00 52.23 H new ATOM 0 HE ARG A 26 18.407 -2.466 -5.864 1.00 15.35 H new ATOM 0 HH11 ARG A 26 17.606 -2.020 -9.274 1.00 5.13 H new ATOM 0 HH12 ARG A 26 19.278 -1.691 -9.742 1.00 5.13 H new ATOM 0 HH21 ARG A 26 20.550 -2.041 -6.472 1.00 63.43 H new ATOM 0 HH22 ARG A 26 20.937 -1.703 -8.163 1.00 63.43 H new ATOM 369 N GLY A 27 13.981 -5.514 -9.057 1.00 21.34 N ATOM 370 CA GLY A 27 13.481 -6.585 -9.899 1.00 22.11 C ATOM 371 C GLY A 27 13.795 -7.958 -9.339 1.00 25.12 C ATOM 372 O GLY A 27 14.080 -8.893 -10.088 1.00 43.30 O ATOM 0 H GLY A 27 14.944 -5.235 -9.246 1.00 21.34 H new ATOM 0 HA2 GLY A 27 12.402 -6.480 -10.012 1.00 22.11 H new ATOM 0 HA3 GLY A 27 13.916 -6.494 -10.894 1.00 22.11 H new ATOM 376 N LYS A 28 13.746 -8.082 -8.017 1.00 14.42 N ATOM 377 CA LYS A 28 14.027 -9.350 -7.355 1.00 45.02 C ATOM 378 C LYS A 28 13.201 -10.477 -7.965 1.00 73.41 C ATOM 379 O LYS A 28 13.638 -11.628 -8.006 1.00 13.11 O ATOM 380 CB LYS A 28 13.736 -9.243 -5.857 1.00 2.24 C ATOM 381 CG LYS A 28 12.422 -8.550 -5.540 1.00 43.44 C ATOM 382 CD LYS A 28 12.643 -7.116 -5.089 1.00 51.52 C ATOM 383 CE LYS A 28 12.788 -7.023 -3.578 1.00 52.30 C ATOM 384 NZ LYS A 28 14.174 -7.338 -3.133 1.00 74.13 N ATOM 0 H LYS A 28 13.514 -7.318 -7.382 1.00 14.42 H new ATOM 0 HA LYS A 28 15.083 -9.579 -7.498 1.00 45.02 H new ATOM 0 HB2 LYS A 28 13.722 -10.244 -5.426 1.00 2.24 H new ATOM 0 HB3 LYS A 28 14.549 -8.700 -5.375 1.00 2.24 H new ATOM 0 HG2 LYS A 28 11.782 -8.560 -6.422 1.00 43.44 H new ATOM 0 HG3 LYS A 28 11.898 -9.101 -4.759 1.00 43.44 H new ATOM 0 HD2 LYS A 28 13.538 -6.717 -5.567 1.00 51.52 H new ATOM 0 HD3 LYS A 28 11.806 -6.498 -5.414 1.00 51.52 H new ATOM 0 HE2 LYS A 28 12.520 -6.019 -3.249 1.00 52.30 H new ATOM 0 HE3 LYS A 28 12.089 -7.711 -3.103 1.00 52.30 H new ATOM 0 HZ1 LYS A 28 14.268 -7.133 -2.118 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 14.373 -8.345 -3.303 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 14.851 -6.756 -3.667 1.00 74.13 H new ATOM 398 N ILE A 29 12.006 -10.139 -8.439 1.00 22.41 N ATOM 399 CA ILE A 29 11.121 -11.123 -9.049 1.00 34.31 C ATOM 400 C ILE A 29 10.176 -10.467 -10.050 1.00 12.33 C ATOM 401 O ILE A 29 9.918 -11.010 -11.124 1.00 42.21 O ATOM 402 CB ILE A 29 10.289 -11.867 -7.987 1.00 63.32 C ATOM 403 CG1 ILE A 29 9.704 -10.876 -6.979 1.00 41.13 C ATOM 404 CG2 ILE A 29 11.144 -12.908 -7.279 1.00 73.35 C ATOM 405 CD1 ILE A 29 8.887 -11.534 -5.890 1.00 15.42 C ATOM 0 H ILE A 29 11.629 -9.192 -8.412 1.00 22.41 H new ATOM 0 HA ILE A 29 11.757 -11.840 -9.569 1.00 34.31 H new ATOM 0 HB ILE A 29 9.465 -12.378 -8.485 1.00 63.32 H new ATOM 0 HG12 ILE A 29 10.517 -10.313 -6.522 1.00 41.13 H new ATOM 0 HG13 ILE A 29 9.078 -10.158 -7.509 1.00 41.13 H new ATOM 0 HG21 ILE A 29 10.543 -13.425 -6.532 1.00 73.35 H new ATOM 0 HG22 ILE A 29 11.517 -13.629 -8.007 1.00 73.35 H new ATOM 0 HG23 ILE A 29 11.986 -12.417 -6.791 1.00 73.35 H new ATOM 0 HD11 ILE A 29 8.504 -10.772 -5.212 1.00 15.42 H new ATOM 0 HD12 ILE A 29 8.053 -12.074 -6.337 1.00 15.42 H new ATOM 0 HD13 ILE A 29 9.515 -12.231 -5.335 1.00 15.42 H new ATOM 417 N ARG A 30 9.663 -9.294 -9.690 1.00 65.32 N ATOM 418 CA ARG A 30 8.748 -8.563 -10.557 1.00 15.31 C ATOM 419 C ARG A 30 8.384 -7.212 -9.947 1.00 33.20 C ATOM 420 O ARG A 30 7.209 -6.914 -9.733 1.00 40.12 O ATOM 421 CB ARG A 30 7.479 -9.382 -10.802 1.00 21.13 C ATOM 422 CG ARG A 30 6.806 -9.859 -9.525 1.00 1.20 C ATOM 423 CD ARG A 30 5.401 -10.374 -9.795 1.00 21.13 C ATOM 424 NE ARG A 30 4.431 -9.288 -9.904 1.00 2.32 N ATOM 425 CZ ARG A 30 3.246 -9.417 -10.489 1.00 50.35 C ATOM 426 NH1 ARG A 30 2.886 -10.579 -11.016 1.00 31.13 N ATOM 427 NH2 ARG A 30 2.418 -8.382 -10.549 1.00 51.42 N ATOM 0 H ARG A 30 9.866 -8.831 -8.804 1.00 65.32 H new ATOM 0 HA ARG A 30 9.250 -8.390 -11.509 1.00 15.31 H new ATOM 0 HB2 ARG A 30 6.772 -8.779 -11.372 1.00 21.13 H new ATOM 0 HB3 ARG A 30 7.728 -10.247 -11.416 1.00 21.13 H new ATOM 0 HG2 ARG A 30 7.403 -10.650 -9.071 1.00 1.20 H new ATOM 0 HG3 ARG A 30 6.763 -9.040 -8.807 1.00 1.20 H new ATOM 0 HD2 ARG A 30 5.399 -10.955 -10.717 1.00 21.13 H new ATOM 0 HD3 ARG A 30 5.102 -11.048 -8.992 1.00 21.13 H new ATOM 0 HE ARG A 30 4.677 -8.380 -9.509 1.00 2.32 H new ATOM 0 HH11 ARG A 30 3.520 -11.377 -10.973 1.00 31.13 H new ATOM 0 HH12 ARG A 30 1.975 -10.675 -11.465 1.00 31.13 H new ATOM 0 HH21 ARG A 30 2.692 -7.486 -10.146 1.00 51.42 H new ATOM 0 HH22 ARG A 30 1.508 -8.482 -10.999 1.00 51.42 H new ATOM 441 N GLN A 31 9.399 -6.401 -9.669 1.00 64.22 N ATOM 442 CA GLN A 31 9.186 -5.083 -9.083 1.00 33.42 C ATOM 443 C GLN A 31 8.564 -5.199 -7.695 1.00 72.51 C ATOM 444 O GLN A 31 7.365 -4.979 -7.519 1.00 70.23 O ATOM 445 CB GLN A 31 8.288 -4.239 -9.988 1.00 53.50 C ATOM 446 CG GLN A 31 8.402 -2.744 -9.734 1.00 73.03 C ATOM 447 CD GLN A 31 8.573 -1.946 -11.012 1.00 71.51 C ATOM 448 OE1 GLN A 31 8.140 -2.370 -12.084 1.00 43.24 O ATOM 449 NE2 GLN A 31 9.207 -0.785 -10.905 1.00 14.54 N ATOM 0 H GLN A 31 10.377 -6.633 -9.840 1.00 64.22 H new ATOM 0 HA GLN A 31 10.156 -4.594 -8.987 1.00 33.42 H new ATOM 0 HB2 GLN A 31 8.541 -4.443 -11.029 1.00 53.50 H new ATOM 0 HB3 GLN A 31 7.252 -4.545 -9.846 1.00 53.50 H new ATOM 0 HG2 GLN A 31 7.510 -2.399 -9.211 1.00 73.03 H new ATOM 0 HG3 GLN A 31 9.250 -2.555 -9.076 1.00 73.03 H new ATOM 0 HE21 GLN A 31 9.549 -0.473 -9.996 1.00 14.54 H new ATOM 0 HE22 GLN A 31 9.352 -0.205 -11.731 1.00 14.54 H new ATOM 458 N THR A 32 9.387 -5.547 -6.710 1.00 75.43 N ATOM 459 CA THR A 32 8.917 -5.694 -5.338 1.00 63.54 C ATOM 460 C THR A 32 9.703 -4.796 -4.389 1.00 73.45 C ATOM 461 O THR A 32 10.892 -4.551 -4.592 1.00 63.41 O ATOM 462 CB THR A 32 9.032 -7.154 -4.859 1.00 10.32 C ATOM 463 OG1 THR A 32 8.325 -8.020 -5.753 1.00 65.43 O ATOM 464 CG2 THR A 32 8.475 -7.306 -3.451 1.00 61.14 C ATOM 0 H THR A 32 10.382 -5.732 -6.837 1.00 75.43 H new ATOM 0 HA THR A 32 7.868 -5.398 -5.329 1.00 63.54 H new ATOM 0 HB THR A 32 10.087 -7.428 -4.848 1.00 10.32 H new ATOM 0 HG1 THR A 32 7.731 -8.607 -5.239 1.00 65.43 H new ATOM 0 HG21 THR A 32 8.567 -8.345 -3.134 1.00 61.14 H new ATOM 0 HG22 THR A 32 9.034 -6.667 -2.768 1.00 61.14 H new ATOM 0 HG23 THR A 32 7.425 -7.015 -3.442 1.00 61.14 H new ATOM 472 N CYS A 33 9.031 -4.308 -3.352 1.00 74.14 N ATOM 473 CA CYS A 33 9.665 -3.437 -2.371 1.00 4.21 C ATOM 474 C CYS A 33 10.477 -4.250 -1.367 1.00 4.44 C ATOM 475 O CYS A 33 10.179 -5.416 -1.110 1.00 21.52 O ATOM 476 CB CYS A 33 8.610 -2.606 -1.637 1.00 64.43 C ATOM 477 SG CYS A 33 9.033 -0.842 -1.477 1.00 12.42 S ATOM 0 H CYS A 33 8.046 -4.502 -3.170 1.00 74.14 H new ATOM 0 HA CYS A 33 10.341 -2.766 -2.901 1.00 4.21 H new ATOM 0 HB2 CYS A 33 7.661 -2.695 -2.166 1.00 64.43 H new ATOM 0 HB3 CYS A 33 8.461 -3.025 -0.642 1.00 64.43 H new ATOM 482 N HIS A 34 11.505 -3.625 -0.801 1.00 43.41 N ATOM 483 CA HIS A 34 12.360 -4.289 0.176 1.00 25.00 C ATOM 484 C HIS A 34 13.122 -3.267 1.015 1.00 21.52 C ATOM 485 O HIS A 34 13.618 -2.267 0.495 1.00 34.14 O ATOM 486 CB HIS A 34 13.345 -5.223 -0.528 1.00 73.50 C ATOM 487 CG HIS A 34 13.976 -6.227 0.387 1.00 64.34 C ATOM 488 ND1 HIS A 34 15.013 -5.919 1.242 1.00 43.44 N ATOM 489 CD2 HIS A 34 13.711 -7.541 0.578 1.00 2.31 C ATOM 490 CE1 HIS A 34 15.360 -6.999 1.918 1.00 33.11 C ATOM 491 NE2 HIS A 34 14.584 -7.997 1.534 1.00 24.35 N ATOM 0 H HIS A 34 11.766 -2.660 -1.002 1.00 43.41 H new ATOM 0 HA HIS A 34 11.724 -4.876 0.839 1.00 25.00 H new ATOM 0 HB2 HIS A 34 12.825 -5.749 -1.329 1.00 73.50 H new ATOM 0 HB3 HIS A 34 14.128 -4.626 -0.995 1.00 73.50 H new ATOM 0 HD2 HIS A 34 12.954 -8.122 0.072 1.00 2.31 H new ATOM 0 HE1 HIS A 34 16.144 -7.057 2.658 1.00 33.11 H new ATOM 0 HE2 HIS A 34 14.627 -8.952 1.890 1.00 24.35 H new ATOM 499 N CYS A 35 13.211 -3.525 2.316 1.00 71.53 N ATOM 500 CA CYS A 35 13.911 -2.629 3.228 1.00 55.23 C ATOM 501 C CYS A 35 15.347 -3.093 3.452 1.00 33.20 C ATOM 502 O CYS A 35 15.596 -4.269 3.718 1.00 34.24 O ATOM 503 CB CYS A 35 13.173 -2.551 4.566 1.00 60.31 C ATOM 504 SG CYS A 35 11.649 -1.554 4.518 1.00 21.34 S ATOM 0 H CYS A 35 12.806 -4.348 2.762 1.00 71.53 H new ATOM 0 HA CYS A 35 13.935 -1.637 2.776 1.00 55.23 H new ATOM 0 HB2 CYS A 35 12.923 -3.561 4.890 1.00 60.31 H new ATOM 0 HB3 CYS A 35 13.845 -2.132 5.315 1.00 60.31 H new ATOM 0 HG CYS A 35 11.938 -0.337 4.165 1.00 21.34 H new ATOM 509 N TYR A 36 16.287 -2.162 3.343 1.00 44.23 N ATOM 510 CA TYR A 36 17.699 -2.475 3.531 1.00 31.23 C ATOM 511 C TYR A 36 18.238 -1.820 4.799 1.00 11.50 C ATOM 512 O TYR A 36 19.370 -2.072 5.207 1.00 62.22 O ATOM 513 CB TYR A 36 18.512 -2.014 2.320 1.00 35.22 C ATOM 514 CG TYR A 36 17.917 -2.437 0.996 1.00 43.03 C ATOM 515 CD1 TYR A 36 16.909 -1.692 0.395 1.00 24.51 C ATOM 516 CD2 TYR A 36 18.363 -3.581 0.345 1.00 33.04 C ATOM 517 CE1 TYR A 36 16.363 -2.075 -0.815 1.00 32.14 C ATOM 518 CE2 TYR A 36 17.823 -3.970 -0.865 1.00 61.41 C ATOM 519 CZ TYR A 36 16.823 -3.214 -1.441 1.00 23.50 C ATOM 520 OH TYR A 36 16.282 -3.600 -2.646 1.00 42.21 O ATOM 0 H TYR A 36 16.097 -1.184 3.125 1.00 44.23 H new ATOM 0 HA TYR A 36 17.794 -3.556 3.633 1.00 31.23 H new ATOM 0 HB2 TYR A 36 18.595 -0.927 2.341 1.00 35.22 H new ATOM 0 HB3 TYR A 36 19.523 -2.413 2.399 1.00 35.22 H new ATOM 0 HD1 TYR A 36 16.547 -0.799 0.882 1.00 24.51 H new ATOM 0 HD2 TYR A 36 19.145 -4.176 0.793 1.00 33.04 H new ATOM 0 HE1 TYR A 36 15.580 -1.485 -1.268 1.00 32.14 H new ATOM 0 HE2 TYR A 36 18.182 -4.862 -1.358 1.00 61.41 H new ATOM 0 HH TYR A 36 16.718 -4.422 -2.952 1.00 42.21 H new