USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 337 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 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 18 MET CE :methyl -128:sc= -3.67! (180deg=-2.94!) USER MOD Set 2.2: A 21 MET CE :methyl 176:sc= -3.62 (180deg=-3.63) USER MOD Single : A 14 SER OG : rot 70:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.198 F(o=-3.8!,f=-0.2) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0808 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 73:sc= 0.958 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.0525 X(o=-0.053,f=-0.053) USER MOD Single : A 47 THR OG1 : rot 51:sc= -0.813 USER MOD Single : A 49 GLN : amide:sc= -0.274 K(o=-0.27,f=-1.3) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 7 1.967 -14.077 -3.280 1.00 33.01 N ATOM 75 CA ALA A 7 1.098 -15.209 -3.580 1.00 44.41 C ATOM 76 C ALA A 7 0.657 -15.915 -2.303 1.00 75.52 C ATOM 77 O ALA A 7 0.969 -15.473 -1.198 1.00 14.14 O ATOM 78 CB ALA A 7 1.806 -16.185 -4.508 1.00 54.24 C ATOM 0 HA ALA A 7 0.207 -14.830 -4.080 1.00 44.41 H new ATOM 0 HB1 ALA A 7 1.146 -17.025 -4.724 1.00 54.24 H new ATOM 0 HB2 ALA A 7 2.066 -15.679 -5.438 1.00 54.24 H new ATOM 0 HB3 ALA A 7 2.714 -16.550 -4.028 1.00 54.24 H new ATOM 84 N ASP A 8 -0.072 -17.015 -2.463 1.00 65.00 N ATOM 85 CA ASP A 8 -0.556 -17.784 -1.322 1.00 52.44 C ATOM 86 C ASP A 8 -0.127 -19.244 -1.429 1.00 2.40 C ATOM 87 O ASP A 8 0.211 -19.740 -2.504 1.00 3.12 O ATOM 88 CB ASP A 8 -2.080 -17.693 -1.230 1.00 12.24 C ATOM 89 CG ASP A 8 -2.541 -16.907 -0.018 1.00 5.33 C ATOM 90 OD1 ASP A 8 -1.931 -15.857 0.276 1.00 65.02 O ATOM 91 OD2 ASP A 8 -3.511 -17.341 0.637 1.00 53.33 O ATOM 0 H ASP A 8 -0.340 -17.394 -3.371 1.00 65.00 H new ATOM 0 HA ASP A 8 -0.118 -17.361 -0.418 1.00 52.44 H new ATOM 0 HB2 ASP A 8 -2.468 -17.223 -2.134 1.00 12.24 H new ATOM 0 HB3 ASP A 8 -2.499 -18.698 -1.188 1.00 12.24 H new ATOM 96 N PRO A 9 -0.139 -19.949 -0.288 1.00 42.02 N ATOM 97 CA PRO A 9 0.247 -21.362 -0.227 1.00 42.11 C ATOM 98 C PRO A 9 -0.767 -22.270 -0.914 1.00 60.11 C ATOM 99 O PRO A 9 -0.406 -23.300 -1.483 1.00 71.25 O ATOM 100 CB PRO A 9 0.294 -21.652 1.275 1.00 34.21 C ATOM 101 CG PRO A 9 -0.633 -20.656 1.882 1.00 30.23 C ATOM 102 CD PRO A 9 -0.530 -19.422 1.030 1.00 55.23 C ATOM 0 HA PRO A 9 1.190 -21.550 -0.741 1.00 42.11 H new ATOM 0 HB2 PRO A 9 -0.024 -22.672 1.491 1.00 34.21 H new ATOM 0 HB3 PRO A 9 1.305 -21.543 1.668 1.00 34.21 H new ATOM 0 HG2 PRO A 9 -1.655 -21.034 1.899 1.00 30.23 H new ATOM 0 HG3 PRO A 9 -0.355 -20.442 2.914 1.00 30.23 H new ATOM 0 HD2 PRO A 9 -1.478 -18.886 0.983 1.00 55.23 H new ATOM 0 HD3 PRO A 9 0.212 -18.725 1.420 1.00 55.23 H new ATOM 110 N ARG A 10 -2.037 -21.881 -0.857 1.00 64.31 N ATOM 111 CA ARG A 10 -3.103 -22.661 -1.473 1.00 61.45 C ATOM 112 C ARG A 10 -3.339 -22.217 -2.914 1.00 1.31 C ATOM 113 O ARG A 10 -4.326 -22.604 -3.541 1.00 0.12 O ATOM 114 CB ARG A 10 -4.396 -22.524 -0.668 1.00 2.35 C ATOM 115 CG ARG A 10 -4.221 -22.800 0.817 1.00 44.12 C ATOM 116 CD ARG A 10 -3.856 -24.254 1.074 1.00 51.34 C ATOM 117 NE ARG A 10 -4.757 -24.882 2.036 1.00 75.35 N ATOM 118 CZ ARG A 10 -4.654 -26.149 2.421 1.00 65.43 C ATOM 119 NH1 ARG A 10 -3.692 -26.919 1.929 1.00 52.43 N ATOM 120 NH2 ARG A 10 -5.512 -26.649 3.300 1.00 31.24 N ATOM 0 H ARG A 10 -2.352 -21.030 -0.390 1.00 64.31 H new ATOM 0 HA ARG A 10 -2.796 -23.707 -1.479 1.00 61.45 H new ATOM 0 HB2 ARG A 10 -4.790 -21.516 -0.798 1.00 2.35 H new ATOM 0 HB3 ARG A 10 -5.140 -23.211 -1.071 1.00 2.35 H new ATOM 0 HG2 ARG A 10 -3.443 -22.152 1.219 1.00 44.12 H new ATOM 0 HG3 ARG A 10 -5.143 -22.556 1.345 1.00 44.12 H new ATOM 0 HD2 ARG A 10 -3.886 -24.807 0.135 1.00 51.34 H new ATOM 0 HD3 ARG A 10 -2.833 -24.311 1.445 1.00 51.34 H new ATOM 0 HE ARG A 10 -5.507 -24.317 2.434 1.00 75.35 H new ATOM 0 HH11 ARG A 10 -3.029 -26.538 1.253 1.00 52.43 H new ATOM 0 HH12 ARG A 10 -3.615 -27.892 2.226 1.00 52.43 H new ATOM 0 HH21 ARG A 10 -6.253 -26.060 3.681 1.00 31.24 H new ATOM 0 HH22 ARG A 10 -5.431 -27.622 3.595 1.00 31.24 H new ATOM 134 N LEU A 11 -2.427 -21.401 -3.433 1.00 34.34 N ATOM 135 CA LEU A 11 -2.536 -20.903 -4.799 1.00 50.14 C ATOM 136 C LEU A 11 -1.336 -21.338 -5.635 1.00 34.43 C ATOM 137 O LEU A 11 -1.493 -21.859 -6.740 1.00 12.43 O ATOM 138 CB LEU A 11 -2.645 -19.377 -4.800 1.00 32.14 C ATOM 139 CG LEU A 11 -2.555 -18.698 -6.167 1.00 12.04 C ATOM 140 CD1 LEU A 11 -3.809 -18.972 -6.982 1.00 52.22 C ATOM 141 CD2 LEU A 11 -2.338 -17.200 -6.005 1.00 34.51 C ATOM 0 H LEU A 11 -1.605 -21.071 -2.928 1.00 34.34 H new ATOM 0 HA LEU A 11 -3.437 -21.326 -5.242 1.00 50.14 H new ATOM 0 HB2 LEU A 11 -3.594 -19.100 -4.341 1.00 32.14 H new ATOM 0 HB3 LEU A 11 -1.855 -18.976 -4.165 1.00 32.14 H new ATOM 0 HG LEU A 11 -1.701 -19.113 -6.702 1.00 12.04 H new ATOM 0 HD11 LEU A 11 -3.727 -18.481 -7.952 1.00 52.22 H new ATOM 0 HD12 LEU A 11 -3.921 -20.046 -7.128 1.00 52.22 H new ATOM 0 HD13 LEU A 11 -4.679 -18.585 -6.452 1.00 52.22 H new ATOM 0 HD21 LEU A 11 -2.276 -16.733 -6.988 1.00 34.51 H new ATOM 0 HD22 LEU A 11 -3.172 -16.769 -5.450 1.00 34.51 H new ATOM 0 HD23 LEU A 11 -1.410 -17.024 -5.461 1.00 34.51 H new ATOM 153 N ILE A 12 -0.140 -21.124 -5.099 1.00 24.24 N ATOM 154 CA ILE A 12 1.086 -21.498 -5.793 1.00 41.24 C ATOM 155 C ILE A 12 1.045 -22.957 -6.235 1.00 54.44 C ATOM 156 O ILE A 12 1.651 -23.328 -7.239 1.00 63.14 O ATOM 157 CB ILE A 12 2.326 -21.277 -4.906 1.00 54.14 C ATOM 158 CG1 ILE A 12 2.226 -22.120 -3.633 1.00 53.25 C ATOM 159 CG2 ILE A 12 2.474 -19.803 -4.562 1.00 2.54 C ATOM 160 CD1 ILE A 12 2.903 -23.468 -3.747 1.00 11.34 C ATOM 0 H ILE A 12 0.007 -20.693 -4.186 1.00 24.24 H new ATOM 0 HA ILE A 12 1.159 -20.856 -6.671 1.00 41.24 H new ATOM 0 HB ILE A 12 3.211 -21.592 -5.459 1.00 54.14 H new ATOM 0 HG12 ILE A 12 2.671 -21.568 -2.805 1.00 53.25 H new ATOM 0 HG13 ILE A 12 1.175 -22.270 -3.388 1.00 53.25 H new ATOM 0 HG21 ILE A 12 3.354 -19.662 -3.935 1.00 2.54 H new ATOM 0 HG22 ILE A 12 2.586 -19.225 -5.479 1.00 2.54 H new ATOM 0 HG23 ILE A 12 1.588 -19.464 -4.025 1.00 2.54 H new ATOM 0 HD11 ILE A 12 2.793 -24.011 -2.808 1.00 11.34 H new ATOM 0 HD12 ILE A 12 2.443 -24.039 -4.553 1.00 11.34 H new ATOM 0 HD13 ILE A 12 3.962 -23.326 -3.962 1.00 11.34 H new ATOM 172 N GLU A 13 0.323 -23.778 -5.479 1.00 61.23 N ATOM 173 CA GLU A 13 0.202 -25.197 -5.794 1.00 51.25 C ATOM 174 C GLU A 13 -0.266 -25.396 -7.233 1.00 62.42 C ATOM 175 O GLU A 13 0.173 -26.321 -7.917 1.00 72.11 O ATOM 176 CB GLU A 13 -0.774 -25.875 -4.831 1.00 12.54 C ATOM 177 CG GLU A 13 -2.058 -25.091 -4.614 1.00 31.31 C ATOM 178 CD GLU A 13 -3.205 -25.968 -4.152 1.00 35.35 C ATOM 179 OE1 GLU A 13 -3.221 -26.345 -2.961 1.00 0.23 O ATOM 180 OE2 GLU A 13 -4.087 -26.278 -4.980 1.00 32.25 O ATOM 0 H GLU A 13 -0.186 -23.486 -4.645 1.00 61.23 H new ATOM 0 HA GLU A 13 1.186 -25.653 -5.683 1.00 51.25 H new ATOM 0 HB2 GLU A 13 -1.023 -26.864 -5.216 1.00 12.54 H new ATOM 0 HB3 GLU A 13 -0.281 -26.021 -3.870 1.00 12.54 H new ATOM 0 HG2 GLU A 13 -1.882 -24.310 -3.874 1.00 31.31 H new ATOM 0 HG3 GLU A 13 -2.337 -24.593 -5.543 1.00 31.31 H new ATOM 187 N SER A 14 -1.159 -24.522 -7.685 1.00 74.54 N ATOM 188 CA SER A 14 -1.691 -24.604 -9.041 1.00 23.41 C ATOM 189 C SER A 14 -0.707 -24.014 -10.047 1.00 10.14 C ATOM 190 O SER A 14 -0.386 -24.638 -11.059 1.00 53.20 O ATOM 191 CB SER A 14 -3.031 -23.872 -9.131 1.00 70.42 C ATOM 192 OG SER A 14 -4.041 -24.569 -8.423 1.00 34.13 O ATOM 0 H SER A 14 -1.530 -23.749 -7.133 1.00 74.54 H new ATOM 0 HA SER A 14 -1.843 -25.656 -9.282 1.00 23.41 H new ATOM 0 HB2 SER A 14 -2.927 -22.865 -8.726 1.00 70.42 H new ATOM 0 HB3 SER A 14 -3.322 -23.766 -10.176 1.00 70.42 H new ATOM 0 HG SER A 14 -3.868 -24.507 -7.460 1.00 34.13 H new ATOM 198 N LEU A 15 -0.232 -22.807 -9.760 1.00 44.14 N ATOM 199 CA LEU A 15 0.716 -22.130 -10.639 1.00 2.12 C ATOM 200 C LEU A 15 1.879 -23.050 -10.998 1.00 54.00 C ATOM 201 O LEU A 15 2.316 -23.094 -12.148 1.00 34.41 O ATOM 202 CB LEU A 15 1.244 -20.860 -9.970 1.00 3.34 C ATOM 203 CG LEU A 15 0.260 -19.694 -9.872 1.00 11.32 C ATOM 204 CD1 LEU A 15 0.214 -19.152 -8.452 1.00 10.43 C ATOM 205 CD2 LEU A 15 0.637 -18.593 -10.853 1.00 25.32 C ATOM 0 H LEU A 15 -0.487 -22.277 -8.927 1.00 44.14 H new ATOM 0 HA LEU A 15 0.194 -21.860 -11.557 1.00 2.12 H new ATOM 0 HB2 LEU A 15 1.576 -21.115 -8.963 1.00 3.34 H new ATOM 0 HB3 LEU A 15 2.123 -20.522 -10.519 1.00 3.34 H new ATOM 0 HG LEU A 15 -0.733 -20.060 -10.132 1.00 11.32 H new ATOM 0 HD11 LEU A 15 -0.492 -18.323 -8.402 1.00 10.43 H new ATOM 0 HD12 LEU A 15 -0.105 -19.941 -7.771 1.00 10.43 H new ATOM 0 HD13 LEU A 15 1.205 -18.803 -8.164 1.00 10.43 H new ATOM 0 HD21 LEU A 15 -0.074 -17.772 -10.769 1.00 25.32 H new ATOM 0 HD22 LEU A 15 1.639 -18.230 -10.625 1.00 25.32 H new ATOM 0 HD23 LEU A 15 0.617 -18.988 -11.869 1.00 25.32 H new ATOM 217 N SER A 16 2.373 -23.784 -10.007 1.00 24.51 N ATOM 218 CA SER A 16 3.486 -24.703 -10.218 1.00 2.11 C ATOM 219 C SER A 16 3.198 -25.648 -11.380 1.00 74.12 C ATOM 220 O SER A 16 4.110 -26.074 -12.088 1.00 33.31 O ATOM 221 CB SER A 16 3.758 -25.509 -8.946 1.00 44.51 C ATOM 222 OG SER A 16 4.783 -24.909 -8.172 1.00 13.21 O ATOM 0 H SER A 16 2.021 -23.761 -9.050 1.00 24.51 H new ATOM 0 HA SER A 16 4.370 -24.114 -10.462 1.00 2.11 H new ATOM 0 HB2 SER A 16 2.845 -25.580 -8.354 1.00 44.51 H new ATOM 0 HB3 SER A 16 4.046 -26.526 -9.211 1.00 44.51 H new ATOM 0 HG SER A 16 4.937 -25.442 -7.364 1.00 13.21 H new ATOM 228 N GLN A 17 1.922 -25.971 -11.570 1.00 2.44 N ATOM 229 CA GLN A 17 1.513 -26.866 -12.645 1.00 52.13 C ATOM 230 C GLN A 17 1.371 -26.107 -13.961 1.00 34.14 C ATOM 231 O GLN A 17 1.735 -26.612 -15.022 1.00 23.01 O ATOM 232 CB GLN A 17 0.191 -27.550 -12.292 1.00 62.43 C ATOM 233 CG GLN A 17 0.127 -28.045 -10.856 1.00 73.03 C ATOM 234 CD GLN A 17 -0.215 -29.519 -10.762 1.00 12.15 C ATOM 235 OE1 GLN A 17 -1.200 -29.950 -11.541 1.00 32.44 O flip ATOM 236 NE2 GLN A 17 0.399 -30.262 -9.996 1.00 42.13 N flip ATOM 0 H GLN A 17 1.155 -25.626 -10.993 1.00 2.44 H new ATOM 0 HA GLN A 17 2.286 -27.625 -12.766 1.00 52.13 H new ATOM 0 HB2 GLN A 17 -0.627 -26.851 -12.463 1.00 62.43 H new ATOM 0 HB3 GLN A 17 0.036 -28.393 -12.965 1.00 62.43 H new ATOM 0 HG2 GLN A 17 1.087 -27.867 -10.371 1.00 73.03 H new ATOM 0 HG3 GLN A 17 -0.618 -27.467 -10.309 1.00 73.03 H new ATOM 0 HE21 GLN A 17 1.149 -29.888 -9.415 1.00 42.13 H new ATOM 0 HE22 GLN A 17 0.157 -31.251 -9.942 1.00 42.13 H new ATOM 245 N MET A 18 0.838 -24.892 -13.882 1.00 70.05 N ATOM 246 CA MET A 18 0.649 -24.063 -15.068 1.00 34.45 C ATOM 247 C MET A 18 1.991 -23.665 -15.673 1.00 20.14 C ATOM 248 O MET A 18 2.217 -23.833 -16.872 1.00 24.13 O ATOM 249 CB MET A 18 -0.158 -22.811 -14.717 1.00 63.41 C ATOM 250 CG MET A 18 -1.435 -23.107 -13.948 1.00 53.22 C ATOM 251 SD MET A 18 -2.920 -22.805 -14.926 1.00 2.31 S ATOM 252 CE MET A 18 -2.491 -23.630 -16.456 1.00 70.35 C ATOM 0 H MET A 18 0.530 -24.460 -13.011 1.00 70.05 H new ATOM 0 HA MET A 18 0.098 -24.647 -15.805 1.00 34.45 H new ATOM 0 HB2 MET A 18 0.466 -22.141 -14.125 1.00 63.41 H new ATOM 0 HB3 MET A 18 -0.411 -22.282 -15.636 1.00 63.41 H new ATOM 0 HG2 MET A 18 -1.425 -24.147 -13.621 1.00 53.22 H new ATOM 0 HG3 MET A 18 -1.465 -22.491 -13.049 1.00 53.22 H new ATOM 0 HE1 MET A 18 -2.639 -22.946 -17.292 1.00 70.35 H new ATOM 0 HE2 MET A 18 -1.447 -23.940 -16.422 1.00 70.35 H new ATOM 0 HE3 MET A 18 -3.126 -24.506 -16.587 1.00 70.35 H new ATOM 262 N LEU A 19 2.878 -23.137 -14.837 1.00 0.33 N ATOM 263 CA LEU A 19 4.199 -22.714 -15.290 1.00 32.04 C ATOM 264 C LEU A 19 4.986 -23.894 -15.849 1.00 62.52 C ATOM 265 O LEU A 19 5.808 -23.734 -16.751 1.00 40.44 O ATOM 266 CB LEU A 19 4.973 -22.070 -14.138 1.00 33.22 C ATOM 267 CG LEU A 19 4.226 -20.997 -13.345 1.00 3.30 C ATOM 268 CD1 LEU A 19 4.787 -20.888 -11.935 1.00 52.44 C ATOM 269 CD2 LEU A 19 4.306 -19.655 -14.058 1.00 44.20 C ATOM 0 H LEU A 19 2.707 -22.991 -13.842 1.00 0.33 H new ATOM 0 HA LEU A 19 4.066 -21.980 -16.085 1.00 32.04 H new ATOM 0 HB2 LEU A 19 5.279 -22.856 -13.448 1.00 33.22 H new ATOM 0 HB3 LEU A 19 5.884 -21.627 -14.541 1.00 33.22 H new ATOM 0 HG LEU A 19 3.178 -21.287 -13.275 1.00 3.30 H new ATOM 0 HD11 LEU A 19 4.243 -20.120 -11.385 1.00 52.44 H new ATOM 0 HD12 LEU A 19 4.678 -21.845 -11.425 1.00 52.44 H new ATOM 0 HD13 LEU A 19 5.843 -20.621 -11.983 1.00 52.44 H new ATOM 0 HD21 LEU A 19 3.769 -18.903 -13.480 1.00 44.20 H new ATOM 0 HD22 LEU A 19 5.350 -19.358 -14.159 1.00 44.20 H new ATOM 0 HD23 LEU A 19 3.856 -19.741 -15.047 1.00 44.20 H new ATOM 281 N SER A 20 4.728 -25.081 -15.309 1.00 74.10 N ATOM 282 CA SER A 20 5.413 -26.289 -15.753 1.00 42.02 C ATOM 283 C SER A 20 4.739 -26.872 -16.992 1.00 3.22 C ATOM 284 O SER A 20 5.366 -27.584 -17.775 1.00 61.42 O ATOM 285 CB SER A 20 5.434 -27.330 -14.633 1.00 23.34 C ATOM 286 OG SER A 20 6.311 -28.399 -14.946 1.00 14.11 O ATOM 0 H SER A 20 4.049 -25.232 -14.563 1.00 74.10 H new ATOM 0 HA SER A 20 6.438 -26.022 -16.010 1.00 42.02 H new ATOM 0 HB2 SER A 20 5.747 -26.860 -13.701 1.00 23.34 H new ATOM 0 HB3 SER A 20 4.427 -27.716 -14.473 1.00 23.34 H new ATOM 0 HG SER A 20 6.308 -29.050 -14.214 1.00 14.11 H new ATOM 292 N MET A 21 3.458 -26.563 -17.161 1.00 32.01 N ATOM 293 CA MET A 21 2.698 -27.055 -18.305 1.00 2.25 C ATOM 294 C MET A 21 2.953 -26.194 -19.537 1.00 42.35 C ATOM 295 O MET A 21 2.913 -26.681 -20.666 1.00 73.32 O ATOM 296 CB MET A 21 1.203 -27.073 -17.981 1.00 50.11 C ATOM 297 CG MET A 21 0.693 -28.435 -17.540 1.00 22.32 C ATOM 298 SD MET A 21 -1.086 -28.449 -17.246 1.00 23.41 S ATOM 299 CE MET A 21 -1.254 -27.064 -16.123 1.00 54.13 C ATOM 0 H MET A 21 2.924 -25.975 -16.521 1.00 32.01 H new ATOM 0 HA MET A 21 3.028 -28.071 -18.519 1.00 2.25 H new ATOM 0 HB2 MET A 21 1.001 -26.346 -17.194 1.00 50.11 H new ATOM 0 HB3 MET A 21 0.645 -26.753 -18.861 1.00 50.11 H new ATOM 0 HG2 MET A 21 0.937 -29.174 -18.303 1.00 22.32 H new ATOM 0 HG3 MET A 21 1.210 -28.735 -16.629 1.00 22.32 H new ATOM 0 HE1 MET A 21 -2.309 -26.899 -15.904 1.00 54.13 H new ATOM 0 HE2 MET A 21 -0.721 -27.279 -15.197 1.00 54.13 H new ATOM 0 HE3 MET A 21 -0.835 -26.169 -16.583 1.00 54.13 H new ATOM 309 N GLY A 22 3.216 -24.910 -19.313 1.00 54.43 N ATOM 310 CA GLY A 22 3.473 -24.002 -20.416 1.00 13.52 C ATOM 311 C GLY A 22 2.713 -22.697 -20.281 1.00 42.44 C ATOM 312 O GLY A 22 2.035 -22.266 -21.214 1.00 41.42 O ATOM 0 H GLY A 22 3.256 -24.482 -18.388 1.00 54.43 H new ATOM 0 HA2 GLY A 22 4.541 -23.793 -20.469 1.00 13.52 H new ATOM 0 HA3 GLY A 22 3.196 -24.485 -21.353 1.00 13.52 H new ATOM 316 N PHE A 23 2.825 -22.066 -19.117 1.00 33.21 N ATOM 317 CA PHE A 23 2.141 -20.804 -18.862 1.00 54.34 C ATOM 318 C PHE A 23 2.995 -19.889 -17.990 1.00 13.52 C ATOM 319 O PHE A 23 4.095 -20.256 -17.577 1.00 53.32 O ATOM 320 CB PHE A 23 0.791 -21.058 -18.187 1.00 3.40 C ATOM 321 CG PHE A 23 -0.172 -21.829 -19.043 1.00 50.33 C ATOM 322 CD1 PHE A 23 -1.029 -21.170 -19.910 1.00 72.41 C ATOM 323 CD2 PHE A 23 -0.221 -23.212 -18.981 1.00 23.11 C ATOM 324 CE1 PHE A 23 -1.917 -21.877 -20.700 1.00 3.02 C ATOM 325 CE2 PHE A 23 -1.106 -23.924 -19.768 1.00 43.14 C ATOM 326 CZ PHE A 23 -1.956 -23.256 -20.628 1.00 4.41 C ATOM 0 H PHE A 23 3.383 -22.408 -18.335 1.00 33.21 H new ATOM 0 HA PHE A 23 1.973 -20.311 -19.819 1.00 54.34 H new ATOM 0 HB2 PHE A 23 0.956 -21.603 -17.258 1.00 3.40 H new ATOM 0 HB3 PHE A 23 0.342 -20.101 -17.920 1.00 3.40 H new ATOM 0 HD1 PHE A 23 -1.003 -20.092 -19.969 1.00 72.41 H new ATOM 0 HD2 PHE A 23 0.440 -23.740 -18.310 1.00 23.11 H new ATOM 0 HE1 PHE A 23 -2.579 -21.352 -21.372 1.00 3.02 H new ATOM 0 HE2 PHE A 23 -1.133 -25.002 -19.711 1.00 43.14 H new ATOM 0 HZ PHE A 23 -2.649 -23.811 -21.243 1.00 4.41 H new ATOM 336 N SER A 24 2.480 -18.695 -17.714 1.00 12.34 N ATOM 337 CA SER A 24 3.196 -17.724 -16.894 1.00 61.31 C ATOM 338 C SER A 24 2.221 -16.849 -16.112 1.00 25.33 C ATOM 339 O SER A 24 1.022 -17.122 -16.069 1.00 32.42 O ATOM 340 CB SER A 24 4.094 -16.849 -17.770 1.00 63.25 C ATOM 341 OG SER A 24 5.190 -16.340 -17.029 1.00 55.35 O ATOM 0 H SER A 24 1.570 -18.377 -18.046 1.00 12.34 H new ATOM 0 HA SER A 24 3.815 -18.272 -16.184 1.00 61.31 H new ATOM 0 HB2 SER A 24 4.461 -17.431 -18.615 1.00 63.25 H new ATOM 0 HB3 SER A 24 3.513 -16.023 -18.180 1.00 63.25 H new ATOM 0 HG SER A 24 5.750 -15.785 -17.612 1.00 55.35 H new ATOM 347 N ASP A 25 2.746 -15.797 -15.494 1.00 42.43 N ATOM 348 CA ASP A 25 1.924 -14.880 -14.714 1.00 12.43 C ATOM 349 C ASP A 25 2.138 -13.439 -15.166 1.00 54.51 C ATOM 350 O ASP A 25 2.113 -12.514 -14.355 1.00 12.32 O ATOM 351 CB ASP A 25 2.247 -15.013 -13.225 1.00 14.04 C ATOM 352 CG ASP A 25 3.709 -14.752 -12.924 1.00 2.55 C ATOM 353 OD1 ASP A 25 4.508 -15.710 -12.985 1.00 14.42 O ATOM 354 OD2 ASP A 25 4.055 -13.589 -12.626 1.00 5.12 O ATOM 0 H ASP A 25 3.737 -15.558 -15.518 1.00 42.43 H new ATOM 0 HA ASP A 25 0.878 -15.141 -14.876 1.00 12.43 H new ATOM 0 HB2 ASP A 25 1.632 -14.313 -12.659 1.00 14.04 H new ATOM 0 HB3 ASP A 25 1.983 -16.015 -12.887 1.00 14.04 H new ATOM 359 N GLU A 26 2.348 -13.257 -16.466 1.00 4.30 N ATOM 360 CA GLU A 26 2.569 -11.928 -17.025 1.00 14.01 C ATOM 361 C GLU A 26 1.466 -10.966 -16.593 1.00 35.25 C ATOM 362 O GLU A 26 0.301 -11.139 -16.949 1.00 71.41 O ATOM 363 CB GLU A 26 2.630 -11.997 -18.552 1.00 45.23 C ATOM 364 CG GLU A 26 1.537 -12.853 -19.168 1.00 33.12 C ATOM 365 CD GLU A 26 1.488 -12.740 -20.679 1.00 50.32 C ATOM 366 OE1 GLU A 26 2.567 -12.642 -21.301 1.00 74.21 O ATOM 367 OE2 GLU A 26 0.372 -12.748 -21.240 1.00 23.13 O ATOM 0 H GLU A 26 2.370 -14.012 -17.151 1.00 4.30 H new ATOM 0 HA GLU A 26 3.521 -11.556 -16.646 1.00 14.01 H new ATOM 0 HB2 GLU A 26 2.559 -10.987 -18.956 1.00 45.23 H new ATOM 0 HB3 GLU A 26 3.601 -12.392 -18.851 1.00 45.23 H new ATOM 0 HG2 GLU A 26 1.697 -13.895 -18.891 1.00 33.12 H new ATOM 0 HG3 GLU A 26 0.573 -12.558 -18.754 1.00 33.12 H new ATOM 374 N GLY A 27 1.842 -9.951 -15.820 1.00 63.44 N ATOM 375 CA GLY A 27 0.874 -8.977 -15.351 1.00 24.31 C ATOM 376 C GLY A 27 0.123 -9.452 -14.123 1.00 1.01 C ATOM 377 O GLY A 27 0.100 -8.771 -13.099 1.00 0.32 O ATOM 0 H GLY A 27 2.800 -9.786 -15.510 1.00 63.44 H new ATOM 0 HA2 GLY A 27 1.386 -8.042 -15.121 1.00 24.31 H new ATOM 0 HA3 GLY A 27 0.162 -8.763 -16.148 1.00 24.31 H new ATOM 381 N GLY A 28 -0.495 -10.625 -14.226 1.00 12.35 N ATOM 382 CA GLY A 28 -1.244 -11.169 -13.108 1.00 12.31 C ATOM 383 C GLY A 28 -2.518 -11.863 -13.547 1.00 13.22 C ATOM 384 O GLY A 28 -3.585 -11.637 -12.975 1.00 4.04 O ATOM 0 H GLY A 28 -0.490 -11.208 -15.063 1.00 12.35 H new ATOM 0 HA2 GLY A 28 -0.617 -11.876 -12.565 1.00 12.31 H new ATOM 0 HA3 GLY A 28 -1.492 -10.365 -12.415 1.00 12.31 H new ATOM 388 N TRP A 29 -2.409 -12.708 -14.565 1.00 43.24 N ATOM 389 CA TRP A 29 -3.562 -13.436 -15.082 1.00 13.22 C ATOM 390 C TRP A 29 -3.657 -14.822 -14.453 1.00 53.33 C ATOM 391 O TRP A 29 -4.718 -15.448 -14.465 1.00 22.12 O ATOM 392 CB TRP A 29 -3.475 -13.558 -16.604 1.00 3.50 C ATOM 393 CG TRP A 29 -2.477 -14.578 -17.062 1.00 2.31 C ATOM 394 CD1 TRP A 29 -1.139 -14.385 -17.260 1.00 55.42 C ATOM 395 CD2 TRP A 29 -2.738 -15.949 -17.380 1.00 42.03 C ATOM 396 NE1 TRP A 29 -0.553 -15.553 -17.683 1.00 33.42 N ATOM 397 CE2 TRP A 29 -1.512 -16.528 -17.764 1.00 32.24 C ATOM 398 CE3 TRP A 29 -3.887 -16.744 -17.377 1.00 23.50 C ATOM 399 CZ2 TRP A 29 -1.406 -17.864 -18.140 1.00 73.42 C ATOM 400 CZ3 TRP A 29 -3.780 -18.070 -17.751 1.00 61.43 C ATOM 401 CH2 TRP A 29 -2.547 -18.620 -18.128 1.00 12.11 C ATOM 0 H TRP A 29 -1.534 -12.906 -15.049 1.00 43.24 H new ATOM 0 HA TRP A 29 -4.460 -12.876 -14.821 1.00 13.22 H new ATOM 0 HB2 TRP A 29 -4.457 -13.819 -16.997 1.00 3.50 H new ATOM 0 HB3 TRP A 29 -3.211 -12.588 -17.025 1.00 3.50 H new ATOM 0 HD1 TRP A 29 -0.619 -13.451 -17.106 1.00 55.42 H new ATOM 0 HE1 TRP A 29 0.436 -15.675 -17.901 1.00 33.42 H new ATOM 0 HE3 TRP A 29 -4.841 -16.330 -17.088 1.00 23.50 H new ATOM 0 HZ2 TRP A 29 -0.457 -18.289 -18.431 1.00 73.42 H new ATOM 0 HZ3 TRP A 29 -4.662 -18.694 -17.753 1.00 61.43 H new ATOM 0 HH2 TRP A 29 -2.496 -19.660 -18.414 1.00 12.11 H new ATOM 412 N LEU A 30 -2.544 -15.296 -13.905 1.00 41.51 N ATOM 413 CA LEU A 30 -2.502 -16.609 -13.271 1.00 12.42 C ATOM 414 C LEU A 30 -2.511 -16.480 -11.751 1.00 41.30 C ATOM 415 O LEU A 30 -2.428 -17.476 -11.032 1.00 11.25 O ATOM 416 CB LEU A 30 -1.258 -17.375 -13.722 1.00 23.31 C ATOM 417 CG LEU A 30 -1.297 -18.892 -13.530 1.00 13.33 C ATOM 418 CD1 LEU A 30 -2.408 -19.507 -14.367 1.00 21.01 C ATOM 419 CD2 LEU A 30 0.047 -19.510 -13.886 1.00 52.23 C ATOM 0 H LEU A 30 -1.658 -14.791 -13.887 1.00 41.51 H new ATOM 0 HA LEU A 30 -3.391 -17.161 -13.576 1.00 12.42 H new ATOM 0 HB2 LEU A 30 -1.091 -17.167 -14.779 1.00 23.31 H new ATOM 0 HB3 LEU A 30 -0.398 -16.982 -13.180 1.00 23.31 H new ATOM 0 HG LEU A 30 -1.503 -19.101 -12.480 1.00 13.33 H new ATOM 0 HD11 LEU A 30 -2.421 -20.587 -14.218 1.00 21.01 H new ATOM 0 HD12 LEU A 30 -3.367 -19.087 -14.063 1.00 21.01 H new ATOM 0 HD13 LEU A 30 -2.233 -19.288 -15.420 1.00 21.01 H new ATOM 0 HD21 LEU A 30 0.000 -20.590 -13.743 1.00 52.23 H new ATOM 0 HD22 LEU A 30 0.284 -19.292 -14.927 1.00 52.23 H new ATOM 0 HD23 LEU A 30 0.821 -19.092 -13.243 1.00 52.23 H new ATOM 431 N THR A 31 -2.614 -15.246 -11.267 1.00 50.44 N ATOM 432 CA THR A 31 -2.635 -14.986 -9.833 1.00 40.14 C ATOM 433 C THR A 31 -4.063 -14.948 -9.302 1.00 54.44 C ATOM 434 O THR A 31 -4.297 -15.135 -8.108 1.00 61.44 O ATOM 435 CB THR A 31 -1.937 -13.656 -9.493 1.00 50.42 C ATOM 436 OG1 THR A 31 -1.976 -13.429 -8.080 1.00 21.53 O ATOM 437 CG2 THR A 31 -2.603 -12.495 -10.216 1.00 52.40 C ATOM 0 H THR A 31 -2.684 -14.410 -11.848 1.00 50.44 H new ATOM 0 HA THR A 31 -2.095 -15.804 -9.356 1.00 40.14 H new ATOM 0 HB THR A 31 -0.900 -13.722 -9.822 1.00 50.42 H new ATOM 0 HG1 THR A 31 -1.529 -12.582 -7.872 1.00 21.53 H new ATOM 0 HG21 THR A 31 -2.093 -11.566 -9.960 1.00 52.40 H new ATOM 0 HG22 THR A 31 -2.546 -12.656 -11.293 1.00 52.40 H new ATOM 0 HG23 THR A 31 -3.648 -12.430 -9.914 1.00 52.40 H new ATOM 445 N ARG A 32 -5.016 -14.704 -10.197 1.00 22.03 N ATOM 446 CA ARG A 32 -6.422 -14.641 -9.817 1.00 51.21 C ATOM 447 C ARG A 32 -7.229 -15.716 -10.539 1.00 22.43 C ATOM 448 O ARG A 32 -8.263 -16.168 -10.045 1.00 51.20 O ATOM 449 CB ARG A 32 -6.996 -13.259 -10.134 1.00 53.22 C ATOM 450 CG ARG A 32 -6.228 -12.117 -9.488 1.00 71.34 C ATOM 451 CD ARG A 32 -6.917 -11.627 -8.224 1.00 64.41 C ATOM 452 NE ARG A 32 -7.524 -10.312 -8.406 1.00 51.13 N ATOM 453 CZ ARG A 32 -6.827 -9.183 -8.467 1.00 13.43 C ATOM 454 NH1 ARG A 32 -5.506 -9.209 -8.360 1.00 40.43 N ATOM 455 NH2 ARG A 32 -7.452 -8.024 -8.634 1.00 72.13 N ATOM 0 H ARG A 32 -4.840 -14.547 -11.189 1.00 22.03 H new ATOM 0 HA ARG A 32 -6.491 -14.819 -8.744 1.00 51.21 H new ATOM 0 HB2 ARG A 32 -7.001 -13.116 -11.215 1.00 53.22 H new ATOM 0 HB3 ARG A 32 -8.034 -13.221 -9.802 1.00 53.22 H new ATOM 0 HG2 ARG A 32 -5.217 -12.447 -9.248 1.00 71.34 H new ATOM 0 HG3 ARG A 32 -6.135 -11.293 -10.196 1.00 71.34 H new ATOM 0 HD2 ARG A 32 -7.684 -12.343 -7.929 1.00 64.41 H new ATOM 0 HD3 ARG A 32 -6.193 -11.582 -7.411 1.00 64.41 H new ATOM 0 HE ARG A 32 -8.539 -10.257 -8.491 1.00 51.13 H new ATOM 0 HH11 ARG A 32 -5.022 -10.098 -8.230 1.00 40.43 H new ATOM 0 HH12 ARG A 32 -4.973 -8.340 -8.407 1.00 40.43 H new ATOM 0 HH21 ARG A 32 -8.468 -8.000 -8.716 1.00 72.13 H new ATOM 0 HH22 ARG A 32 -6.916 -7.158 -8.681 1.00 72.13 H new ATOM 469 N LEU A 33 -6.750 -16.122 -11.709 1.00 63.23 N ATOM 470 CA LEU A 33 -7.426 -17.145 -12.500 1.00 12.30 C ATOM 471 C LEU A 33 -7.713 -18.383 -11.657 1.00 75.22 C ATOM 472 O LEU A 33 -8.844 -18.871 -11.616 1.00 41.20 O ATOM 473 CB LEU A 33 -6.575 -17.525 -13.713 1.00 34.31 C ATOM 474 CG LEU A 33 -6.907 -18.865 -14.371 1.00 64.03 C ATOM 475 CD1 LEU A 33 -8.368 -18.907 -14.790 1.00 31.21 C ATOM 476 CD2 LEU A 33 -6.000 -19.110 -15.569 1.00 3.44 C ATOM 0 H LEU A 33 -5.896 -15.759 -12.132 1.00 63.23 H new ATOM 0 HA LEU A 33 -8.375 -16.735 -12.845 1.00 12.30 H new ATOM 0 HB2 LEU A 33 -6.675 -16.740 -14.463 1.00 34.31 H new ATOM 0 HB3 LEU A 33 -5.529 -17.542 -13.407 1.00 34.31 H new ATOM 0 HG LEU A 33 -6.736 -19.658 -13.642 1.00 64.03 H new ATOM 0 HD11 LEU A 33 -8.585 -19.868 -15.256 1.00 31.21 H new ATOM 0 HD12 LEU A 33 -9.002 -18.778 -13.913 1.00 31.21 H new ATOM 0 HD13 LEU A 33 -8.566 -18.106 -15.502 1.00 31.21 H new ATOM 0 HD21 LEU A 33 -6.250 -20.068 -16.025 1.00 3.44 H new ATOM 0 HD22 LEU A 33 -6.139 -18.313 -16.300 1.00 3.44 H new ATOM 0 HD23 LEU A 33 -4.961 -19.125 -15.241 1.00 3.44 H new ATOM 488 N LEU A 34 -6.684 -18.886 -10.985 1.00 33.42 N ATOM 489 CA LEU A 34 -6.826 -20.067 -10.140 1.00 71.41 C ATOM 490 C LEU A 34 -7.824 -19.815 -9.014 1.00 42.12 C ATOM 491 O LEU A 34 -8.704 -20.635 -8.758 1.00 34.43 O ATOM 492 CB LEU A 34 -5.470 -20.466 -9.555 1.00 71.23 C ATOM 493 CG LEU A 34 -4.491 -21.131 -10.524 1.00 0.04 C ATOM 494 CD1 LEU A 34 -5.153 -22.302 -11.232 1.00 73.32 C ATOM 495 CD2 LEU A 34 -3.970 -20.119 -11.534 1.00 74.20 C ATOM 0 H LEU A 34 -5.742 -18.495 -11.008 1.00 33.42 H new ATOM 0 HA LEU A 34 -7.202 -20.882 -10.758 1.00 71.41 H new ATOM 0 HB2 LEU A 34 -4.996 -19.573 -9.146 1.00 71.23 H new ATOM 0 HB3 LEU A 34 -5.642 -21.146 -8.720 1.00 71.23 H new ATOM 0 HG LEU A 34 -3.645 -21.511 -9.952 1.00 0.04 H new ATOM 0 HD11 LEU A 34 -4.441 -22.762 -11.917 1.00 73.32 H new ATOM 0 HD12 LEU A 34 -5.475 -23.038 -10.495 1.00 73.32 H new ATOM 0 HD13 LEU A 34 -6.018 -21.947 -11.792 1.00 73.32 H new ATOM 0 HD21 LEU A 34 -3.275 -20.610 -12.215 1.00 74.20 H new ATOM 0 HD22 LEU A 34 -4.805 -19.708 -12.101 1.00 74.20 H new ATOM 0 HD23 LEU A 34 -3.456 -19.313 -11.010 1.00 74.20 H new ATOM 507 N GLN A 35 -7.680 -18.674 -8.348 1.00 0.01 N ATOM 508 CA GLN A 35 -8.570 -18.313 -7.251 1.00 20.44 C ATOM 509 C GLN A 35 -10.030 -18.390 -7.686 1.00 4.20 C ATOM 510 O GLN A 35 -10.903 -18.771 -6.906 1.00 22.42 O ATOM 511 CB GLN A 35 -8.249 -16.905 -6.747 1.00 63.12 C ATOM 512 CG GLN A 35 -6.861 -16.778 -6.139 1.00 34.35 C ATOM 513 CD GLN A 35 -6.784 -15.693 -5.082 1.00 74.45 C ATOM 514 OE1 GLN A 35 -6.879 -14.505 -5.389 1.00 52.42 O ATOM 515 NE2 GLN A 35 -6.612 -16.098 -3.830 1.00 4.25 N ATOM 0 H GLN A 35 -6.956 -17.984 -8.549 1.00 0.01 H new ATOM 0 HA GLN A 35 -8.413 -19.025 -6.441 1.00 20.44 H new ATOM 0 HB2 GLN A 35 -8.339 -16.202 -7.575 1.00 63.12 H new ATOM 0 HB3 GLN A 35 -8.991 -16.617 -6.002 1.00 63.12 H new ATOM 0 HG2 GLN A 35 -6.573 -17.732 -5.697 1.00 34.35 H new ATOM 0 HG3 GLN A 35 -6.141 -16.563 -6.928 1.00 34.35 H new ATOM 0 HE21 GLN A 35 -6.538 -17.094 -3.622 1.00 4.25 H new ATOM 0 HE22 GLN A 35 -6.553 -15.414 -3.076 1.00 4.25 H new ATOM 524 N THR A 36 -10.289 -18.024 -8.938 1.00 2.04 N ATOM 525 CA THR A 36 -11.643 -18.050 -9.477 1.00 4.54 C ATOM 526 C THR A 36 -12.077 -19.473 -9.803 1.00 75.55 C ATOM 527 O THR A 36 -13.271 -19.769 -9.874 1.00 3.11 O ATOM 528 CB THR A 36 -11.758 -17.185 -10.746 1.00 71.35 C ATOM 529 OG1 THR A 36 -10.453 -16.874 -11.247 1.00 53.52 O ATOM 530 CG2 THR A 36 -12.517 -15.899 -10.458 1.00 50.23 C ATOM 0 H THR A 36 -9.579 -17.706 -9.597 1.00 2.04 H new ATOM 0 HA THR A 36 -12.298 -17.642 -8.708 1.00 4.54 H new ATOM 0 HB THR A 36 -12.309 -17.752 -11.497 1.00 71.35 H new ATOM 0 HG1 THR A 36 -10.061 -17.673 -11.657 1.00 53.52 H new ATOM 0 HG21 THR A 36 -12.585 -15.305 -11.369 1.00 50.23 H new ATOM 0 HG22 THR A 36 -13.520 -16.140 -10.106 1.00 50.23 H new ATOM 0 HG23 THR A 36 -11.990 -15.329 -9.692 1.00 50.23 H new ATOM 538 N LYS A 37 -11.102 -20.354 -10.002 1.00 35.11 N ATOM 539 CA LYS A 37 -11.384 -21.749 -10.320 1.00 23.14 C ATOM 540 C LYS A 37 -11.160 -22.640 -9.102 1.00 32.11 C ATOM 541 O LYS A 37 -11.101 -23.863 -9.219 1.00 25.21 O ATOM 542 CB LYS A 37 -10.499 -22.218 -11.477 1.00 75.22 C ATOM 543 CG LYS A 37 -10.657 -21.386 -12.738 1.00 64.44 C ATOM 544 CD LYS A 37 -12.108 -21.316 -13.183 1.00 20.13 C ATOM 545 CE LYS A 37 -12.221 -21.067 -14.679 1.00 14.52 C ATOM 546 NZ LYS A 37 -13.539 -21.506 -15.216 1.00 63.52 N ATOM 0 H LYS A 37 -10.109 -20.126 -9.949 1.00 35.11 H new ATOM 0 HA LYS A 37 -12.430 -21.824 -10.617 1.00 23.14 H new ATOM 0 HB2 LYS A 37 -9.456 -22.189 -11.161 1.00 75.22 H new ATOM 0 HB3 LYS A 37 -10.734 -23.257 -11.705 1.00 75.22 H new ATOM 0 HG2 LYS A 37 -10.282 -20.378 -12.559 1.00 64.44 H new ATOM 0 HG3 LYS A 37 -10.051 -21.815 -13.536 1.00 64.44 H new ATOM 0 HD2 LYS A 37 -12.613 -22.248 -12.929 1.00 20.13 H new ATOM 0 HD3 LYS A 37 -12.618 -20.519 -12.641 1.00 20.13 H new ATOM 0 HE2 LYS A 37 -12.081 -20.005 -14.882 1.00 14.52 H new ATOM 0 HE3 LYS A 37 -11.423 -21.598 -15.197 1.00 14.52 H new ATOM 0 HZ1 LYS A 37 -13.577 -21.320 -16.238 1.00 63.52 H new ATOM 0 HZ2 LYS A 37 -13.662 -22.524 -15.045 1.00 63.52 H new ATOM 0 HZ3 LYS A 37 -14.300 -20.981 -14.740 1.00 63.52 H new ATOM 560 N ASN A 38 -11.039 -22.018 -7.934 1.00 22.25 N ATOM 561 CA ASN A 38 -10.823 -22.756 -6.694 1.00 1.30 C ATOM 562 C ASN A 38 -9.514 -23.538 -6.747 1.00 74.34 C ATOM 563 O ASN A 38 -9.449 -24.689 -6.314 1.00 61.02 O ATOM 564 CB ASN A 38 -11.990 -23.710 -6.434 1.00 15.32 C ATOM 565 CG ASN A 38 -13.336 -23.062 -6.698 1.00 31.13 C ATOM 566 OD1 ASN A 38 -13.641 -21.997 -6.161 1.00 21.13 O ATOM 567 ND2 ASN A 38 -14.149 -23.704 -7.529 1.00 21.45 N ATOM 0 H ASN A 38 -11.087 -21.006 -7.820 1.00 22.25 H new ATOM 0 HA ASN A 38 -10.762 -22.036 -5.878 1.00 1.30 H new ATOM 0 HB2 ASN A 38 -11.884 -24.591 -7.067 1.00 15.32 H new ATOM 0 HB3 ASN A 38 -11.952 -24.054 -5.400 1.00 15.32 H new ATOM 0 HD21 ASN A 38 -15.068 -23.317 -7.745 1.00 21.45 H new ATOM 0 HD22 ASN A 38 -13.855 -24.584 -7.952 1.00 21.45 H new ATOM 574 N TYR A 39 -8.475 -22.906 -7.281 1.00 20.31 N ATOM 575 CA TYR A 39 -7.168 -23.543 -7.393 1.00 33.42 C ATOM 576 C TYR A 39 -7.258 -24.831 -8.206 1.00 42.25 C ATOM 577 O TYR A 39 -6.832 -25.894 -7.756 1.00 23.33 O ATOM 578 CB TYR A 39 -6.603 -23.843 -6.003 1.00 70.35 C ATOM 579 CG TYR A 39 -6.787 -22.712 -5.018 1.00 12.33 C ATOM 580 CD1 TYR A 39 -6.341 -21.429 -5.311 1.00 42.04 C ATOM 581 CD2 TYR A 39 -7.406 -22.925 -3.792 1.00 74.14 C ATOM 582 CE1 TYR A 39 -6.506 -20.392 -4.414 1.00 32.13 C ATOM 583 CE2 TYR A 39 -7.577 -21.894 -2.889 1.00 54.13 C ATOM 584 CZ TYR A 39 -7.125 -20.629 -3.204 1.00 75.43 C ATOM 585 OH TYR A 39 -7.293 -19.600 -2.307 1.00 4.13 O ATOM 0 H TYR A 39 -8.512 -21.953 -7.643 1.00 20.31 H new ATOM 0 HA TYR A 39 -6.499 -22.854 -7.909 1.00 33.42 H new ATOM 0 HB2 TYR A 39 -7.085 -24.738 -5.610 1.00 70.35 H new ATOM 0 HB3 TYR A 39 -5.540 -24.066 -6.093 1.00 70.35 H new ATOM 0 HD1 TYR A 39 -5.857 -21.239 -6.257 1.00 42.04 H new ATOM 0 HD2 TYR A 39 -7.760 -23.914 -3.541 1.00 74.14 H new ATOM 0 HE1 TYR A 39 -6.152 -19.401 -4.658 1.00 32.13 H new ATOM 0 HE2 TYR A 39 -8.062 -22.077 -1.941 1.00 54.13 H new ATOM 0 HH TYR A 39 -7.747 -19.935 -1.506 1.00 4.13 H new ATOM 595 N ASP A 40 -7.814 -24.726 -9.408 1.00 54.21 N ATOM 596 CA ASP A 40 -7.959 -25.880 -10.287 1.00 72.32 C ATOM 597 C ASP A 40 -6.941 -25.830 -11.422 1.00 22.31 C ATOM 598 O ASP A 40 -6.543 -24.752 -11.865 1.00 31.41 O ATOM 599 CB ASP A 40 -9.376 -25.938 -10.859 1.00 54.25 C ATOM 600 CG ASP A 40 -10.258 -26.927 -10.123 1.00 14.20 C ATOM 601 OD1 ASP A 40 -9.987 -27.191 -8.933 1.00 73.42 O ATOM 602 OD2 ASP A 40 -11.219 -27.437 -10.737 1.00 13.04 O ATOM 0 H ASP A 40 -8.172 -23.853 -9.796 1.00 54.21 H new ATOM 0 HA ASP A 40 -7.776 -26.779 -9.698 1.00 72.32 H new ATOM 0 HB2 ASP A 40 -9.826 -24.947 -10.808 1.00 54.25 H new ATOM 0 HB3 ASP A 40 -9.328 -26.213 -11.913 1.00 54.25 H new ATOM 607 N ILE A 41 -6.522 -27.003 -11.887 1.00 13.35 N ATOM 608 CA ILE A 41 -5.550 -27.092 -12.969 1.00 55.02 C ATOM 609 C ILE A 41 -6.231 -27.424 -14.293 1.00 20.33 C ATOM 610 O ILE A 41 -5.763 -27.030 -15.360 1.00 4.02 O ATOM 611 CB ILE A 41 -4.477 -28.156 -12.675 1.00 63.35 C ATOM 612 CG1 ILE A 41 -4.117 -28.152 -11.188 1.00 63.14 C ATOM 613 CG2 ILE A 41 -3.240 -27.910 -13.526 1.00 42.42 C ATOM 614 CD1 ILE A 41 -3.661 -26.802 -10.681 1.00 21.02 C ATOM 0 H ILE A 41 -6.841 -27.904 -11.531 1.00 13.35 H new ATOM 0 HA ILE A 41 -5.071 -26.116 -13.044 1.00 55.02 H new ATOM 0 HB ILE A 41 -4.880 -29.137 -12.929 1.00 63.35 H new ATOM 0 HG12 ILE A 41 -4.984 -28.474 -10.612 1.00 63.14 H new ATOM 0 HG13 ILE A 41 -3.328 -28.883 -11.011 1.00 63.14 H new ATOM 0 HG21 ILE A 41 -2.490 -28.670 -13.307 1.00 42.42 H new ATOM 0 HG22 ILE A 41 -3.509 -27.959 -14.581 1.00 42.42 H new ATOM 0 HG23 ILE A 41 -2.833 -26.924 -13.301 1.00 42.42 H new ATOM 0 HD11 ILE A 41 -3.422 -26.873 -9.620 1.00 21.02 H new ATOM 0 HD12 ILE A 41 -2.775 -26.487 -11.232 1.00 21.02 H new ATOM 0 HD13 ILE A 41 -4.457 -26.071 -10.826 1.00 21.02 H new ATOM 626 N GLY A 42 -7.341 -28.152 -14.215 1.00 14.30 N ATOM 627 CA GLY A 42 -8.070 -28.524 -15.414 1.00 10.53 C ATOM 628 C GLY A 42 -9.025 -27.439 -15.872 1.00 5.22 C ATOM 629 O GLY A 42 -9.473 -27.441 -17.018 1.00 11.13 O ATOM 0 H GLY A 42 -7.748 -28.491 -13.343 1.00 14.30 H new ATOM 0 HA2 GLY A 42 -7.362 -28.741 -16.213 1.00 10.53 H new ATOM 0 HA3 GLY A 42 -8.629 -29.440 -15.226 1.00 10.53 H new ATOM 633 N ALA A 43 -9.337 -26.510 -14.974 1.00 72.01 N ATOM 634 CA ALA A 43 -10.244 -25.414 -15.293 1.00 33.44 C ATOM 635 C ALA A 43 -9.479 -24.198 -15.803 1.00 23.33 C ATOM 636 O ALA A 43 -9.961 -23.467 -16.667 1.00 12.13 O ATOM 637 CB ALA A 43 -11.074 -25.044 -14.072 1.00 21.40 C ATOM 0 H ALA A 43 -8.975 -26.495 -14.020 1.00 72.01 H new ATOM 0 HA ALA A 43 -10.913 -25.748 -16.086 1.00 33.44 H new ATOM 0 HB1 ALA A 43 -11.747 -24.224 -14.324 1.00 21.40 H new ATOM 0 HB2 ALA A 43 -11.658 -25.908 -13.753 1.00 21.40 H new ATOM 0 HB3 ALA A 43 -10.413 -24.735 -13.263 1.00 21.40 H new ATOM 643 N ALA A 44 -8.283 -23.988 -15.262 1.00 11.13 N ATOM 644 CA ALA A 44 -7.451 -22.861 -15.663 1.00 65.04 C ATOM 645 C ALA A 44 -6.754 -23.139 -16.991 1.00 53.33 C ATOM 646 O ALA A 44 -6.249 -22.223 -17.642 1.00 64.44 O ATOM 647 CB ALA A 44 -6.426 -22.550 -14.583 1.00 24.44 C ATOM 0 H ALA A 44 -7.869 -24.584 -14.545 1.00 11.13 H new ATOM 0 HA ALA A 44 -8.097 -21.993 -15.795 1.00 65.04 H new ATOM 0 HB1 ALA A 44 -5.812 -21.706 -14.897 1.00 24.44 H new ATOM 0 HB2 ALA A 44 -6.940 -22.300 -13.655 1.00 24.44 H new ATOM 0 HB3 ALA A 44 -5.791 -23.421 -14.423 1.00 24.44 H new ATOM 653 N LEU A 45 -6.731 -24.406 -17.388 1.00 23.43 N ATOM 654 CA LEU A 45 -6.095 -24.805 -18.639 1.00 33.11 C ATOM 655 C LEU A 45 -6.945 -24.393 -19.837 1.00 31.23 C ATOM 656 O LEU A 45 -6.443 -24.271 -20.954 1.00 41.31 O ATOM 657 CB LEU A 45 -5.866 -26.317 -18.658 1.00 24.30 C ATOM 658 CG LEU A 45 -4.544 -26.803 -18.061 1.00 73.12 C ATOM 659 CD1 LEU A 45 -4.571 -28.310 -17.860 1.00 74.34 C ATOM 660 CD2 LEU A 45 -3.377 -26.403 -18.952 1.00 55.22 C ATOM 0 H LEU A 45 -7.145 -25.175 -16.862 1.00 23.43 H new ATOM 0 HA LEU A 45 -5.133 -24.297 -18.707 1.00 33.11 H new ATOM 0 HB2 LEU A 45 -6.683 -26.795 -18.118 1.00 24.30 H new ATOM 0 HB3 LEU A 45 -5.923 -26.660 -19.691 1.00 24.30 H new ATOM 0 HG LEU A 45 -4.411 -26.330 -17.088 1.00 73.12 H new ATOM 0 HD11 LEU A 45 -3.622 -28.637 -17.435 1.00 74.34 H new ATOM 0 HD12 LEU A 45 -5.383 -28.572 -17.181 1.00 74.34 H new ATOM 0 HD13 LEU A 45 -4.727 -28.802 -18.820 1.00 74.34 H new ATOM 0 HD21 LEU A 45 -2.445 -26.757 -18.512 1.00 55.22 H new ATOM 0 HD22 LEU A 45 -3.504 -26.848 -19.939 1.00 55.22 H new ATOM 0 HD23 LEU A 45 -3.345 -25.317 -19.044 1.00 55.22 H new ATOM 672 N ASP A 46 -8.234 -24.179 -19.595 1.00 43.14 N ATOM 673 CA ASP A 46 -9.153 -23.777 -20.653 1.00 73.15 C ATOM 674 C ASP A 46 -9.609 -22.335 -20.458 1.00 54.42 C ATOM 675 O ASP A 46 -10.661 -21.931 -20.957 1.00 21.04 O ATOM 676 CB ASP A 46 -10.366 -24.709 -20.685 1.00 40.44 C ATOM 677 CG ASP A 46 -10.644 -25.250 -22.074 1.00 42.11 C ATOM 678 OD1 ASP A 46 -11.066 -24.461 -22.945 1.00 41.34 O ATOM 679 OD2 ASP A 46 -10.438 -26.462 -22.290 1.00 34.42 O ATOM 0 H ASP A 46 -8.665 -24.277 -18.676 1.00 43.14 H new ATOM 0 HA ASP A 46 -8.626 -23.846 -21.604 1.00 73.15 H new ATOM 0 HB2 ASP A 46 -10.199 -25.541 -20.001 1.00 40.44 H new ATOM 0 HB3 ASP A 46 -11.243 -24.171 -20.325 1.00 40.44 H new ATOM 684 N THR A 47 -8.812 -21.561 -19.728 1.00 51.44 N ATOM 685 CA THR A 47 -9.134 -20.164 -19.465 1.00 14.10 C ATOM 686 C THR A 47 -8.194 -19.231 -20.219 1.00 3.12 C ATOM 687 O THR A 47 -8.115 -18.039 -19.919 1.00 24.21 O ATOM 688 CB THR A 47 -9.059 -19.844 -17.960 1.00 72.11 C ATOM 689 OG1 THR A 47 -9.609 -20.927 -17.201 1.00 54.41 O ATOM 690 CG2 THR A 47 -9.811 -18.561 -17.641 1.00 53.23 C ATOM 0 H THR A 47 -7.938 -21.878 -19.308 1.00 51.44 H new ATOM 0 HA THR A 47 -10.155 -20.004 -19.813 1.00 14.10 H new ATOM 0 HB THR A 47 -8.011 -19.708 -17.692 1.00 72.11 H new ATOM 0 HG1 THR A 47 -9.198 -21.769 -17.488 1.00 54.41 H new ATOM 0 HG21 THR A 47 -9.744 -18.356 -16.573 1.00 53.23 H new ATOM 0 HG22 THR A 47 -9.371 -17.733 -18.198 1.00 53.23 H new ATOM 0 HG23 THR A 47 -10.858 -18.673 -17.924 1.00 53.23 H new ATOM 698 N ILE A 48 -7.483 -19.780 -21.198 1.00 52.33 N ATOM 699 CA ILE A 48 -6.549 -18.995 -21.996 1.00 52.01 C ATOM 700 C ILE A 48 -6.937 -19.011 -23.471 1.00 31.13 C ATOM 701 O ILE A 48 -6.693 -18.048 -24.197 1.00 13.13 O ATOM 702 CB ILE A 48 -5.108 -19.517 -21.850 1.00 44.03 C ATOM 703 CG1 ILE A 48 -4.922 -20.193 -20.490 1.00 42.13 C ATOM 704 CG2 ILE A 48 -4.112 -18.379 -22.023 1.00 33.32 C ATOM 705 CD1 ILE A 48 -5.249 -21.670 -20.500 1.00 3.21 C ATOM 0 H ILE A 48 -7.536 -20.765 -21.458 1.00 52.33 H new ATOM 0 HA ILE A 48 -6.596 -17.972 -21.622 1.00 52.01 H new ATOM 0 HB ILE A 48 -4.925 -20.256 -22.630 1.00 44.03 H new ATOM 0 HG12 ILE A 48 -3.890 -20.060 -20.165 1.00 42.13 H new ATOM 0 HG13 ILE A 48 -5.554 -19.694 -19.756 1.00 42.13 H new ATOM 0 HG21 ILE A 48 -3.098 -18.764 -21.917 1.00 33.32 H new ATOM 0 HG22 ILE A 48 -4.231 -17.938 -23.013 1.00 33.32 H new ATOM 0 HG23 ILE A 48 -4.293 -17.619 -21.263 1.00 33.32 H new ATOM 0 HD11 ILE A 48 -5.095 -22.084 -19.503 1.00 3.21 H new ATOM 0 HD12 ILE A 48 -6.289 -21.810 -20.794 1.00 3.21 H new ATOM 0 HD13 ILE A 48 -4.599 -22.182 -21.210 1.00 3.21 H new ATOM 717 N GLN A 49 -7.544 -20.111 -23.905 1.00 42.03 N ATOM 718 CA GLN A 49 -7.967 -20.252 -25.294 1.00 3.44 C ATOM 719 C GLN A 49 -8.786 -19.045 -25.738 1.00 15.31 C ATOM 720 O GLN A 49 -8.610 -18.535 -26.845 1.00 32.51 O ATOM 721 CB GLN A 49 -8.784 -21.532 -25.473 1.00 31.14 C ATOM 722 CG GLN A 49 -8.063 -22.785 -25.003 1.00 1.05 C ATOM 723 CD GLN A 49 -6.710 -22.962 -25.663 1.00 72.45 C ATOM 724 OE1 GLN A 49 -6.484 -22.489 -26.777 1.00 62.15 O ATOM 725 NE2 GLN A 49 -5.802 -23.647 -24.979 1.00 23.23 N ATOM 0 H GLN A 49 -7.754 -20.917 -23.316 1.00 42.03 H new ATOM 0 HA GLN A 49 -7.074 -20.310 -25.916 1.00 3.44 H new ATOM 0 HB2 GLN A 49 -9.721 -21.435 -24.925 1.00 31.14 H new ATOM 0 HB3 GLN A 49 -9.041 -21.644 -26.526 1.00 31.14 H new ATOM 0 HG2 GLN A 49 -7.932 -22.740 -23.922 1.00 1.05 H new ATOM 0 HG3 GLN A 49 -8.683 -23.657 -25.214 1.00 1.05 H new ATOM 0 HE21 GLN A 49 -6.032 -24.021 -24.059 1.00 23.23 H new ATOM 0 HE22 GLN A 49 -4.874 -23.799 -25.374 1.00 23.23 H new ATOM 734 N TYR A 50 -9.683 -18.592 -24.868 1.00 62.32 N ATOM 735 CA TYR A 50 -10.532 -17.447 -25.172 1.00 50.31 C ATOM 736 C TYR A 50 -11.324 -17.014 -23.942 1.00 4.21 C ATOM 737 O TYR A 50 -11.914 -17.841 -23.247 1.00 51.31 O ATOM 738 CB TYR A 50 -11.490 -17.784 -26.316 1.00 21.52 C ATOM 739 CG TYR A 50 -12.591 -18.742 -25.921 1.00 21.54 C ATOM 740 CD1 TYR A 50 -13.799 -18.275 -25.418 1.00 4.32 C ATOM 741 CD2 TYR A 50 -12.424 -20.116 -26.051 1.00 45.31 C ATOM 742 CE1 TYR A 50 -14.807 -19.147 -25.055 1.00 2.53 C ATOM 743 CE2 TYR A 50 -13.427 -20.995 -25.692 1.00 2.10 C ATOM 744 CZ TYR A 50 -14.616 -20.506 -25.194 1.00 13.51 C ATOM 745 OH TYR A 50 -15.619 -21.377 -24.835 1.00 23.23 O ATOM 0 H TYR A 50 -9.840 -19.001 -23.947 1.00 62.32 H new ATOM 0 HA TYR A 50 -9.889 -16.622 -25.477 1.00 50.31 H new ATOM 0 HB2 TYR A 50 -11.938 -16.862 -26.687 1.00 21.52 H new ATOM 0 HB3 TYR A 50 -10.922 -18.216 -27.139 1.00 21.52 H new ATOM 0 HD1 TYR A 50 -13.953 -17.212 -25.309 1.00 4.32 H new ATOM 0 HD2 TYR A 50 -11.494 -20.503 -26.440 1.00 45.31 H new ATOM 0 HE1 TYR A 50 -15.739 -18.767 -24.665 1.00 2.53 H new ATOM 0 HE2 TYR A 50 -13.281 -22.060 -25.801 1.00 2.10 H new ATOM 0 HH TYR A 50 -15.325 -22.298 -24.996 1.00 23.23 H new