USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.245 X(o=-0.25,f=-0.52) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -153:sc= -0.0977 (180deg=-0.543) USER MOD Single : A 17 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.00047) USER MOD Single : A 22 HIS : no HD1:sc= -4.33! C(o=-4.3!,f=-5.2!) USER MOD Single : A 26 ASN : amide:sc= -0.816 K(o=-0.82,f=-5!) USER MOD Single : A 30 GLN : amide:sc= -0.0554 X(o=-0.055,f=-0.27) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.074 X(o=-0.074,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.288 2.237 -4.570 1.00 73.23 N ATOM 53 CA TYR A 4 -5.711 3.387 -5.359 1.00 54.55 C ATOM 54 C TYR A 4 -5.232 3.264 -6.803 1.00 1.34 C ATOM 55 O TYR A 4 -4.078 3.557 -7.113 1.00 21.04 O ATOM 56 CB TYR A 4 -5.177 4.681 -4.741 1.00 60.44 C ATOM 57 CG TYR A 4 -5.401 5.902 -5.604 1.00 63.24 C ATOM 58 CD1 TYR A 4 -6.613 6.107 -6.251 1.00 11.40 C ATOM 59 CD2 TYR A 4 -4.400 6.851 -5.772 1.00 64.32 C ATOM 60 CE1 TYR A 4 -6.821 7.221 -7.041 1.00 14.30 C ATOM 61 CE2 TYR A 4 -4.600 7.968 -6.559 1.00 44.52 C ATOM 62 CZ TYR A 4 -5.812 8.149 -7.192 1.00 21.02 C ATOM 63 OH TYR A 4 -6.016 9.261 -7.977 1.00 20.33 O ATOM 0 HA TYR A 4 -6.801 3.414 -5.358 1.00 54.55 H new ATOM 0 HB2 TYR A 4 -5.656 4.837 -3.774 1.00 60.44 H new ATOM 0 HB3 TYR A 4 -4.109 4.570 -4.553 1.00 60.44 H new ATOM 0 HD1 TYR A 4 -7.406 5.383 -6.134 1.00 11.40 H new ATOM 0 HD2 TYR A 4 -3.449 6.713 -5.279 1.00 64.32 H new ATOM 0 HE1 TYR A 4 -7.769 7.365 -7.538 1.00 14.30 H new ATOM 0 HE2 TYR A 4 -3.811 8.696 -6.678 1.00 44.52 H new ATOM 0 HH TYR A 4 -5.207 9.814 -7.977 1.00 20.33 H new ATOM 73 N GLY A 5 -6.129 2.829 -7.682 1.00 61.23 N ATOM 74 CA GLY A 5 -5.780 2.674 -9.083 1.00 13.54 C ATOM 75 C GLY A 5 -4.758 1.579 -9.308 1.00 64.41 C ATOM 76 O GLY A 5 -4.076 1.558 -10.333 1.00 74.12 O ATOM 0 H GLY A 5 -7.091 2.581 -7.450 1.00 61.23 H new ATOM 0 HA2 GLY A 5 -6.680 2.450 -9.656 1.00 13.54 H new ATOM 0 HA3 GLY A 5 -5.387 3.617 -9.463 1.00 13.54 H new ATOM 80 N TRP A 6 -4.648 0.667 -8.348 1.00 55.24 N ATOM 81 CA TRP A 6 -3.700 -0.436 -8.447 1.00 25.03 C ATOM 82 C TRP A 6 -4.243 -1.684 -7.760 1.00 61.32 C ATOM 83 O TRP A 6 -4.038 -1.883 -6.563 1.00 52.01 O ATOM 84 CB TRP A 6 -2.359 -0.040 -7.825 1.00 52.24 C ATOM 85 CG TRP A 6 -1.728 1.150 -8.483 1.00 15.33 C ATOM 86 CD1 TRP A 6 -1.515 2.378 -7.924 1.00 13.11 C ATOM 87 CD2 TRP A 6 -1.231 1.226 -9.823 1.00 74.32 C ATOM 88 NE1 TRP A 6 -0.916 3.212 -8.836 1.00 44.24 N ATOM 89 CE2 TRP A 6 -0.730 2.529 -10.009 1.00 21.11 C ATOM 90 CE3 TRP A 6 -1.159 0.319 -10.884 1.00 30.21 C ATOM 91 CZ2 TRP A 6 -0.166 2.945 -11.212 1.00 73.22 C ATOM 92 CZ3 TRP A 6 -0.600 0.733 -12.078 1.00 3.34 C ATOM 93 CH2 TRP A 6 -0.109 2.036 -12.234 1.00 5.31 C ATOM 0 H TRP A 6 -5.204 0.670 -7.493 1.00 55.24 H new ATOM 0 HA TRP A 6 -3.551 -0.661 -9.503 1.00 25.03 H new ATOM 0 HB2 TRP A 6 -2.507 0.175 -6.767 1.00 52.24 H new ATOM 0 HB3 TRP A 6 -1.674 -0.886 -7.886 1.00 52.24 H new ATOM 0 HD1 TRP A 6 -1.779 2.653 -6.913 1.00 13.11 H new ATOM 0 HE1 TRP A 6 -0.652 4.183 -8.667 1.00 44.24 H new ATOM 0 HE3 TRP A 6 -1.534 -0.688 -10.773 1.00 30.21 H new ATOM 0 HZ2 TRP A 6 0.213 3.949 -11.335 1.00 73.22 H new ATOM 0 HZ3 TRP A 6 -0.541 0.041 -12.905 1.00 3.34 H new ATOM 0 HH2 TRP A 6 0.323 2.329 -13.179 1.00 5.31 H new ATOM 104 N GLN A 7 -4.935 -2.522 -8.526 1.00 13.52 N ATOM 105 CA GLN A 7 -5.508 -3.750 -7.989 1.00 71.41 C ATOM 106 C GLN A 7 -5.126 -4.950 -8.850 1.00 31.22 C ATOM 107 O GLN A 7 -4.312 -4.836 -9.765 1.00 21.31 O ATOM 108 CB GLN A 7 -7.031 -3.633 -7.903 1.00 62.34 C ATOM 109 CG GLN A 7 -7.725 -3.728 -9.252 1.00 72.54 C ATOM 110 CD GLN A 7 -9.235 -3.665 -9.137 1.00 55.42 C ATOM 111 OE1 GLN A 7 -9.779 -2.845 -8.396 1.00 40.35 O ATOM 112 NE2 GLN A 7 -9.923 -4.532 -9.871 1.00 43.24 N ATOM 0 H GLN A 7 -5.112 -2.373 -9.519 1.00 13.52 H new ATOM 0 HA GLN A 7 -5.106 -3.901 -6.987 1.00 71.41 H new ATOM 0 HB2 GLN A 7 -7.411 -4.420 -7.252 1.00 62.34 H new ATOM 0 HB3 GLN A 7 -7.288 -2.682 -7.437 1.00 62.34 H new ATOM 0 HG2 GLN A 7 -7.379 -2.917 -9.892 1.00 72.54 H new ATOM 0 HG3 GLN A 7 -7.440 -4.661 -9.738 1.00 72.54 H new ATOM 0 HE21 GLN A 7 -9.432 -5.194 -10.472 1.00 43.24 H new ATOM 0 HE22 GLN A 7 -10.942 -4.536 -9.834 1.00 43.24 H new ATOM 121 N GLY A 8 -5.720 -6.101 -8.549 1.00 71.21 N ATOM 122 CA GLY A 8 -5.429 -7.306 -9.304 1.00 43.22 C ATOM 123 C GLY A 8 -4.387 -8.175 -8.629 1.00 64.32 C ATOM 124 O GLY A 8 -4.145 -8.049 -7.428 1.00 35.31 O ATOM 0 H GLY A 8 -6.397 -6.220 -7.796 1.00 71.21 H new ATOM 0 HA2 GLY A 8 -6.347 -7.880 -9.435 1.00 43.22 H new ATOM 0 HA3 GLY A 8 -5.080 -7.032 -10.299 1.00 43.22 H new ATOM 128 N LEU A 9 -3.768 -9.062 -9.402 1.00 2.55 N ATOM 129 CA LEU A 9 -2.746 -9.958 -8.871 1.00 13.32 C ATOM 130 C LEU A 9 -1.556 -9.169 -8.333 1.00 35.21 C ATOM 131 O LEU A 9 -0.866 -9.616 -7.417 1.00 2.03 O ATOM 132 CB LEU A 9 -2.280 -10.930 -9.955 1.00 61.42 C ATOM 133 CG LEU A 9 -1.170 -11.902 -9.553 1.00 45.21 C ATOM 134 CD1 LEU A 9 -1.631 -12.798 -8.414 1.00 42.22 C ATOM 135 CD2 LEU A 9 -0.733 -12.737 -10.748 1.00 1.11 C ATOM 0 H LEU A 9 -3.956 -9.180 -10.398 1.00 2.55 H new ATOM 0 HA LEU A 9 -3.185 -10.523 -8.049 1.00 13.32 H new ATOM 0 HB2 LEU A 9 -3.140 -11.510 -10.289 1.00 61.42 H new ATOM 0 HB3 LEU A 9 -1.935 -10.350 -10.811 1.00 61.42 H new ATOM 0 HG LEU A 9 -0.314 -11.322 -9.208 1.00 45.21 H new ATOM 0 HD11 LEU A 9 -0.828 -13.483 -8.142 1.00 42.22 H new ATOM 0 HD12 LEU A 9 -1.893 -12.185 -7.552 1.00 42.22 H new ATOM 0 HD13 LEU A 9 -2.503 -13.370 -8.731 1.00 42.22 H new ATOM 0 HD21 LEU A 9 0.057 -13.423 -10.443 1.00 1.11 H new ATOM 0 HD22 LEU A 9 -1.583 -13.307 -11.124 1.00 1.11 H new ATOM 0 HD23 LEU A 9 -0.360 -12.080 -11.534 1.00 1.11 H new ATOM 147 N TYR A 10 -1.324 -7.994 -8.907 1.00 32.12 N ATOM 148 CA TYR A 10 -0.218 -7.143 -8.485 1.00 62.13 C ATOM 149 C TYR A 10 -0.557 -5.669 -8.687 1.00 23.22 C ATOM 150 O TYR A 10 -1.609 -5.330 -9.230 1.00 24.22 O ATOM 151 CB TYR A 10 1.051 -7.497 -9.263 1.00 73.23 C ATOM 152 CG TYR A 10 1.690 -8.794 -8.821 1.00 1.00 C ATOM 153 CD1 TYR A 10 2.195 -8.940 -7.535 1.00 13.53 C ATOM 154 CD2 TYR A 10 1.789 -9.874 -9.689 1.00 74.24 C ATOM 155 CE1 TYR A 10 2.780 -10.122 -7.127 1.00 24.32 C ATOM 156 CE2 TYR A 10 2.371 -11.061 -9.290 1.00 24.34 C ATOM 157 CZ TYR A 10 2.866 -11.180 -8.008 1.00 22.24 C ATOM 158 OH TYR A 10 3.448 -12.361 -7.605 1.00 14.54 O ATOM 0 H TYR A 10 -1.887 -7.609 -9.666 1.00 32.12 H new ATOM 0 HA TYR A 10 -0.045 -7.315 -7.423 1.00 62.13 H new ATOM 0 HB2 TYR A 10 0.810 -7.563 -10.324 1.00 73.23 H new ATOM 0 HB3 TYR A 10 1.774 -6.689 -9.150 1.00 73.23 H new ATOM 0 HD1 TYR A 10 2.129 -8.114 -6.842 1.00 13.53 H new ATOM 0 HD2 TYR A 10 1.404 -9.784 -10.694 1.00 74.24 H new ATOM 0 HE1 TYR A 10 3.168 -10.218 -6.124 1.00 24.32 H new ATOM 0 HE2 TYR A 10 2.438 -11.891 -9.978 1.00 24.34 H new ATOM 0 HH TYR A 10 3.428 -13.004 -8.344 1.00 14.54 H new ATOM 168 N CYS A 11 0.343 -4.796 -8.246 1.00 21.51 N ATOM 169 CA CYS A 11 0.142 -3.358 -8.377 1.00 23.43 C ATOM 170 C CYS A 11 0.758 -2.839 -9.672 1.00 44.25 C ATOM 171 O CYS A 11 1.471 -1.835 -9.674 1.00 54.43 O ATOM 172 CB CYS A 11 0.752 -2.626 -7.180 1.00 21.33 C ATOM 173 SG CYS A 11 0.308 -3.343 -5.565 1.00 24.22 S ATOM 0 H CYS A 11 1.219 -5.060 -7.795 1.00 21.51 H new ATOM 0 HA CYS A 11 -0.931 -3.167 -8.403 1.00 23.43 H new ATOM 0 HB2 CYS A 11 1.837 -2.629 -7.281 1.00 21.33 H new ATOM 0 HB3 CYS A 11 0.432 -1.584 -7.203 1.00 21.33 H new ATOM 0 HG CYS A 11 0.873 -2.657 -4.616 1.00 24.22 H new ATOM 178 N ASP A 12 0.479 -3.529 -10.772 1.00 71.43 N ATOM 179 CA ASP A 12 1.004 -3.138 -12.075 1.00 51.32 C ATOM 180 C ASP A 12 -0.125 -2.726 -13.015 1.00 12.34 C ATOM 181 O ASP A 12 0.078 -1.939 -13.939 1.00 53.24 O ATOM 182 CB ASP A 12 1.804 -4.286 -12.692 1.00 43.44 C ATOM 183 CG ASP A 12 3.222 -4.354 -12.160 1.00 63.45 C ATOM 184 OD1 ASP A 12 4.070 -3.565 -12.628 1.00 33.42 O ATOM 185 OD2 ASP A 12 3.485 -5.198 -11.277 1.00 51.23 O ATOM 0 H ASP A 12 -0.108 -4.363 -10.787 1.00 71.43 H new ATOM 0 HA ASP A 12 1.663 -2.282 -11.931 1.00 51.32 H new ATOM 0 HB2 ASP A 12 1.297 -5.229 -12.488 1.00 43.44 H new ATOM 0 HB3 ASP A 12 1.831 -4.166 -13.775 1.00 43.44 H new ATOM 190 N LYS A 13 -1.316 -3.263 -12.772 1.00 22.52 N ATOM 191 CA LYS A 13 -2.478 -2.953 -13.595 1.00 15.31 C ATOM 192 C LYS A 13 -3.223 -1.739 -13.048 1.00 73.02 C ATOM 193 O LYS A 13 -3.377 -1.587 -11.836 1.00 54.51 O ATOM 194 CB LYS A 13 -3.421 -4.157 -13.658 1.00 42.23 C ATOM 195 CG LYS A 13 -2.810 -5.372 -14.335 1.00 55.22 C ATOM 196 CD LYS A 13 -2.275 -6.366 -13.319 1.00 33.43 C ATOM 197 CE LYS A 13 -2.548 -7.801 -13.745 1.00 45.34 C ATOM 198 NZ LYS A 13 -4.006 -8.092 -13.813 1.00 14.05 N ATOM 0 H LYS A 13 -1.501 -3.916 -12.011 1.00 22.52 H new ATOM 0 HA LYS A 13 -2.128 -2.721 -14.601 1.00 15.31 H new ATOM 0 HB2 LYS A 13 -3.720 -4.427 -12.645 1.00 42.23 H new ATOM 0 HB3 LYS A 13 -4.327 -3.871 -14.192 1.00 42.23 H new ATOM 0 HG2 LYS A 13 -3.560 -5.857 -14.960 1.00 55.22 H new ATOM 0 HG3 LYS A 13 -2.003 -5.054 -14.995 1.00 55.22 H new ATOM 0 HD2 LYS A 13 -1.202 -6.220 -13.196 1.00 33.43 H new ATOM 0 HD3 LYS A 13 -2.735 -6.180 -12.349 1.00 33.43 H new ATOM 0 HE2 LYS A 13 -2.096 -7.983 -14.720 1.00 45.34 H new ATOM 0 HE3 LYS A 13 -2.074 -8.485 -13.041 1.00 45.34 H new ATOM 0 HZ1 LYS A 13 -4.165 -9.107 -13.650 1.00 14.05 H new ATOM 0 HZ2 LYS A 13 -4.504 -7.542 -13.085 1.00 14.05 H new ATOM 0 HZ3 LYS A 13 -4.369 -7.831 -14.752 1.00 14.05 H new ATOM 212 N CYS A 14 -3.685 -0.879 -13.949 1.00 50.54 N ATOM 213 CA CYS A 14 -4.415 0.321 -13.558 1.00 40.31 C ATOM 214 C CYS A 14 -5.898 0.190 -13.895 1.00 24.14 C ATOM 215 O CYS A 14 -6.590 1.189 -14.093 1.00 33.52 O ATOM 216 CB CYS A 14 -3.829 1.550 -14.256 1.00 53.31 C ATOM 217 SG CYS A 14 -4.194 1.637 -16.039 1.00 24.01 S ATOM 0 H CYS A 14 -3.567 -0.991 -14.956 1.00 50.54 H new ATOM 0 HA CYS A 14 -4.315 0.442 -12.479 1.00 40.31 H new ATOM 0 HB2 CYS A 14 -4.215 2.448 -13.773 1.00 53.31 H new ATOM 0 HB3 CYS A 14 -2.748 1.553 -14.117 1.00 53.31 H new ATOM 222 N ILE A 15 -6.377 -1.048 -13.957 1.00 0.31 N ATOM 223 CA ILE A 15 -7.777 -1.309 -14.268 1.00 22.52 C ATOM 224 C ILE A 15 -8.202 -0.584 -15.540 1.00 34.12 C ATOM 225 O ILE A 15 -8.869 0.450 -15.501 1.00 3.52 O ATOM 226 CB ILE A 15 -8.700 -0.880 -13.112 1.00 61.21 C ATOM 227 CG1 ILE A 15 -7.981 -1.038 -11.771 1.00 31.13 C ATOM 228 CG2 ILE A 15 -9.985 -1.695 -13.130 1.00 3.30 C ATOM 229 CD1 ILE A 15 -8.850 -0.708 -10.577 1.00 60.51 C ATOM 0 H ILE A 15 -5.817 -1.885 -13.796 1.00 0.31 H new ATOM 0 HA ILE A 15 -7.872 -2.385 -14.417 1.00 22.52 H new ATOM 0 HB ILE A 15 -8.958 0.171 -13.243 1.00 61.21 H new ATOM 0 HG12 ILE A 15 -7.624 -2.064 -11.678 1.00 31.13 H new ATOM 0 HG13 ILE A 15 -7.103 -0.393 -11.760 1.00 31.13 H new ATOM 0 HG21 ILE A 15 -10.627 -1.380 -12.307 1.00 3.30 H new ATOM 0 HG22 ILE A 15 -10.503 -1.536 -14.076 1.00 3.30 H new ATOM 0 HG23 ILE A 15 -9.746 -2.753 -13.020 1.00 3.30 H new ATOM 0 HD11 ILE A 15 -8.275 -0.842 -9.661 1.00 60.51 H new ATOM 0 HD12 ILE A 15 -9.186 0.327 -10.647 1.00 60.51 H new ATOM 0 HD13 ILE A 15 -9.715 -1.371 -10.563 1.00 60.51 H new ATOM 241 N PRO A 16 -7.811 -1.139 -16.696 1.00 42.15 N ATOM 242 CA PRO A 16 -8.142 -0.563 -18.003 1.00 55.20 C ATOM 243 C PRO A 16 -9.626 -0.688 -18.332 1.00 71.10 C ATOM 244 O PRO A 16 -10.159 0.071 -19.142 1.00 61.24 O ATOM 245 CB PRO A 16 -7.306 -1.394 -18.980 1.00 12.44 C ATOM 246 CG PRO A 16 -7.093 -2.694 -18.285 1.00 10.14 C ATOM 247 CD PRO A 16 -7.015 -2.372 -16.818 1.00 5.41 C ATOM 0 HA PRO A 16 -7.931 0.506 -18.042 1.00 55.20 H new ATOM 0 HB2 PRO A 16 -7.826 -1.532 -19.928 1.00 12.44 H new ATOM 0 HB3 PRO A 16 -6.358 -0.905 -19.205 1.00 12.44 H new ATOM 0 HG2 PRO A 16 -7.911 -3.385 -18.490 1.00 10.14 H new ATOM 0 HG3 PRO A 16 -6.177 -3.174 -18.628 1.00 10.14 H new ATOM 0 HD2 PRO A 16 -7.425 -3.177 -16.208 1.00 5.41 H new ATOM 0 HD3 PRO A 16 -5.985 -2.219 -16.494 1.00 5.41 H new ATOM 255 N HIS A 17 -10.289 -1.650 -17.698 1.00 70.32 N ATOM 256 CA HIS A 17 -11.713 -1.874 -17.923 1.00 43.12 C ATOM 257 C HIS A 17 -12.489 -0.564 -17.833 1.00 14.24 C ATOM 258 O HIS A 17 -13.094 -0.104 -18.802 1.00 3.02 O ATOM 259 CB HIS A 17 -12.260 -2.876 -16.907 1.00 30.25 C ATOM 260 CG HIS A 17 -12.458 -4.251 -17.468 1.00 15.45 C ATOM 261 ND1 HIS A 17 -13.417 -5.124 -16.998 1.00 41.12 N ATOM 262 CD2 HIS A 17 -11.816 -4.901 -18.466 1.00 10.50 C ATOM 263 CE1 HIS A 17 -13.354 -6.252 -17.682 1.00 72.25 C ATOM 264 NE2 HIS A 17 -12.391 -6.142 -18.580 1.00 31.33 N ATOM 0 H HIS A 17 -9.863 -2.287 -17.025 1.00 70.32 H new ATOM 0 HA HIS A 17 -11.838 -2.282 -18.926 1.00 43.12 H new ATOM 0 HB2 HIS A 17 -11.576 -2.933 -16.061 1.00 30.25 H new ATOM 0 HB3 HIS A 17 -13.212 -2.509 -16.523 1.00 30.25 H new ATOM 0 HD2 HIS A 17 -11.002 -4.515 -19.062 1.00 10.50 H new ATOM 0 HE1 HIS A 17 -13.983 -7.117 -17.533 1.00 72.25 H new ATOM 0 HE2 HIS A 17 -12.119 -6.862 -19.249 1.00 31.33 H new ATOM 272 N PRO A 18 -12.475 0.052 -16.641 1.00 40.23 N ATOM 273 CA PRO A 18 -13.173 1.318 -16.396 1.00 33.51 C ATOM 274 C PRO A 18 -12.520 2.490 -17.120 1.00 32.11 C ATOM 275 O PRO A 18 -11.726 3.227 -16.538 1.00 1.14 O ATOM 276 CB PRO A 18 -13.062 1.496 -14.880 1.00 5.13 C ATOM 277 CG PRO A 18 -11.844 0.728 -14.497 1.00 4.54 C ATOM 278 CD PRO A 18 -11.775 -0.439 -15.442 1.00 54.22 C ATOM 0 HA PRO A 18 -14.199 1.295 -16.762 1.00 33.51 H new ATOM 0 HB2 PRO A 18 -12.968 2.548 -14.611 1.00 5.13 H new ATOM 0 HB3 PRO A 18 -13.947 1.115 -14.371 1.00 5.13 H new ATOM 0 HG2 PRO A 18 -10.951 1.348 -14.577 1.00 4.54 H new ATOM 0 HG3 PRO A 18 -11.906 0.389 -13.463 1.00 4.54 H new ATOM 0 HD2 PRO A 18 -10.744 -0.716 -15.664 1.00 54.22 H new ATOM 0 HD3 PRO A 18 -12.260 -1.322 -15.026 1.00 54.22 H new ATOM 286 N GLY A 19 -12.861 2.657 -18.394 1.00 70.23 N ATOM 287 CA GLY A 19 -12.299 3.742 -19.177 1.00 4.04 C ATOM 288 C GLY A 19 -11.533 3.247 -20.388 1.00 12.41 C ATOM 289 O GLY A 19 -10.713 3.972 -20.952 1.00 4.13 O ATOM 0 H GLY A 19 -13.517 2.060 -18.898 1.00 70.23 H new ATOM 0 HA2 GLY A 19 -13.101 4.403 -19.504 1.00 4.04 H new ATOM 0 HA3 GLY A 19 -11.634 4.334 -18.548 1.00 4.04 H new ATOM 293 N CYS A 20 -11.800 2.009 -20.789 1.00 41.12 N ATOM 294 CA CYS A 20 -11.129 1.416 -21.940 1.00 12.40 C ATOM 295 C CYS A 20 -11.680 0.024 -22.233 1.00 31.20 C ATOM 296 O CYS A 20 -12.647 -0.417 -21.611 1.00 41.22 O ATOM 297 CB CYS A 20 -9.621 1.339 -21.694 1.00 32.14 C ATOM 298 SG CYS A 20 -8.626 2.329 -22.855 1.00 32.21 S ATOM 0 H CYS A 20 -12.477 1.396 -20.334 1.00 41.12 H new ATOM 0 HA CYS A 20 -11.317 2.051 -22.806 1.00 12.40 H new ATOM 0 HB2 CYS A 20 -9.412 1.672 -20.678 1.00 32.14 H new ATOM 0 HB3 CYS A 20 -9.306 0.298 -21.759 1.00 32.14 H new ATOM 303 N VAL A 21 -11.057 -0.665 -23.184 1.00 55.34 N ATOM 304 CA VAL A 21 -11.484 -2.008 -23.560 1.00 4.44 C ATOM 305 C VAL A 21 -10.311 -2.981 -23.542 1.00 63.41 C ATOM 306 O VAL A 21 -10.374 -4.035 -22.907 1.00 43.32 O ATOM 307 CB VAL A 21 -12.128 -2.022 -24.959 1.00 5.23 C ATOM 308 CG1 VAL A 21 -12.735 -3.385 -25.253 1.00 50.23 C ATOM 309 CG2 VAL A 21 -13.176 -0.926 -25.073 1.00 50.43 C ATOM 0 H VAL A 21 -10.255 -0.315 -23.708 1.00 55.34 H new ATOM 0 HA VAL A 21 -12.225 -2.322 -22.825 1.00 4.44 H new ATOM 0 HB VAL A 21 -11.352 -1.829 -25.700 1.00 5.23 H new ATOM 0 HG11 VAL A 21 -13.185 -3.376 -26.246 1.00 50.23 H new ATOM 0 HG12 VAL A 21 -11.956 -4.146 -25.215 1.00 50.23 H new ATOM 0 HG13 VAL A 21 -13.500 -3.611 -24.510 1.00 50.23 H new ATOM 0 HG21 VAL A 21 -13.621 -0.950 -26.068 1.00 50.43 H new ATOM 0 HG22 VAL A 21 -13.952 -1.085 -24.324 1.00 50.43 H new ATOM 0 HG23 VAL A 21 -12.707 0.044 -24.909 1.00 50.43 H new ATOM 319 N HIS A 22 -9.240 -2.622 -24.243 1.00 60.32 N ATOM 320 CA HIS A 22 -8.051 -3.464 -24.308 1.00 24.25 C ATOM 321 C HIS A 22 -6.785 -2.614 -24.348 1.00 5.23 C ATOM 322 O HIS A 22 -6.850 -1.391 -24.467 1.00 64.24 O ATOM 323 CB HIS A 22 -8.108 -4.372 -25.537 1.00 15.15 C ATOM 324 CG HIS A 22 -9.389 -5.140 -25.654 1.00 51.44 C ATOM 325 ND1 HIS A 22 -9.782 -6.093 -24.739 1.00 63.54 N ATOM 326 CD2 HIS A 22 -10.369 -5.089 -26.587 1.00 12.54 C ATOM 327 CE1 HIS A 22 -10.947 -6.597 -25.105 1.00 31.35 C ATOM 328 NE2 HIS A 22 -11.326 -6.004 -26.222 1.00 63.02 N ATOM 0 H HIS A 22 -9.171 -1.754 -24.774 1.00 60.32 H new ATOM 0 HA HIS A 22 -8.025 -4.082 -23.410 1.00 24.25 H new ATOM 0 HB2 HIS A 22 -7.974 -3.766 -26.433 1.00 15.15 H new ATOM 0 HB3 HIS A 22 -7.275 -5.074 -25.499 1.00 15.15 H new ATOM 0 HD2 HIS A 22 -10.394 -4.448 -27.456 1.00 12.54 H new ATOM 0 HE1 HIS A 22 -11.496 -7.364 -24.579 1.00 31.35 H new ATOM 0 HE2 HIS A 22 -12.189 -6.194 -26.731 1.00 63.02 H new ATOM 336 N GLY A 23 -5.633 -3.270 -24.246 1.00 23.32 N ATOM 337 CA GLY A 23 -4.368 -2.558 -24.272 1.00 33.53 C ATOM 338 C GLY A 23 -3.649 -2.606 -22.938 1.00 61.13 C ATOM 339 O GLY A 23 -3.957 -3.443 -22.089 1.00 11.41 O ATOM 0 H GLY A 23 -5.553 -4.282 -24.146 1.00 23.32 H new ATOM 0 HA2 GLY A 23 -3.728 -2.988 -25.042 1.00 33.53 H new ATOM 0 HA3 GLY A 23 -4.545 -1.519 -24.549 1.00 33.53 H new ATOM 343 N ILE A 24 -2.687 -1.708 -22.754 1.00 70.05 N ATOM 344 CA ILE A 24 -1.922 -1.652 -21.515 1.00 43.12 C ATOM 345 C ILE A 24 -1.935 -0.246 -20.924 1.00 62.32 C ATOM 346 O ILE A 24 -2.588 0.655 -21.451 1.00 73.31 O ATOM 347 CB ILE A 24 -0.462 -2.091 -21.735 1.00 2.32 C ATOM 348 CG1 ILE A 24 0.223 -1.172 -22.749 1.00 74.43 C ATOM 349 CG2 ILE A 24 -0.408 -3.538 -22.201 1.00 52.25 C ATOM 350 CD1 ILE A 24 1.611 -0.740 -22.333 1.00 20.14 C ATOM 0 H ILE A 24 -2.419 -1.009 -23.447 1.00 70.05 H new ATOM 0 HA ILE A 24 -2.399 -2.341 -20.818 1.00 43.12 H new ATOM 0 HB ILE A 24 0.071 -2.016 -20.787 1.00 2.32 H new ATOM 0 HG12 ILE A 24 0.284 -1.685 -23.709 1.00 74.43 H new ATOM 0 HG13 ILE A 24 -0.394 -0.286 -22.899 1.00 74.43 H new ATOM 0 HG21 ILE A 24 0.630 -3.833 -22.352 1.00 52.25 H new ATOM 0 HG22 ILE A 24 -0.862 -4.180 -21.446 1.00 52.25 H new ATOM 0 HG23 ILE A 24 -0.954 -3.639 -23.139 1.00 52.25 H new ATOM 0 HD11 ILE A 24 2.035 -0.091 -23.099 1.00 20.14 H new ATOM 0 HD12 ILE A 24 1.556 -0.198 -21.389 1.00 20.14 H new ATOM 0 HD13 ILE A 24 2.244 -1.619 -22.211 1.00 20.14 H new ATOM 362 N CYS A 25 -1.207 -0.065 -19.827 1.00 52.12 N ATOM 363 CA CYS A 25 -1.133 1.231 -19.164 1.00 0.31 C ATOM 364 C CYS A 25 -0.012 1.249 -18.129 1.00 44.21 C ATOM 365 O CYS A 25 0.336 0.217 -17.558 1.00 63.30 O ATOM 366 CB CYS A 25 -2.467 1.561 -18.492 1.00 33.11 C ATOM 367 SG CYS A 25 -2.824 0.556 -17.015 1.00 74.21 S ATOM 0 H CYS A 25 -0.660 -0.800 -19.379 1.00 52.12 H new ATOM 0 HA CYS A 25 -0.918 1.986 -19.920 1.00 0.31 H new ATOM 0 HB2 CYS A 25 -2.469 2.614 -18.211 1.00 33.11 H new ATOM 0 HB3 CYS A 25 -3.270 1.422 -19.216 1.00 33.11 H new ATOM 372 N ASN A 26 0.549 2.431 -17.893 1.00 65.22 N ATOM 373 CA ASN A 26 1.632 2.584 -16.928 1.00 34.15 C ATOM 374 C ASN A 26 1.206 3.484 -15.771 1.00 73.34 C ATOM 375 O ASN A 26 1.731 3.378 -14.664 1.00 24.41 O ATOM 376 CB ASN A 26 2.873 3.163 -17.609 1.00 11.31 C ATOM 377 CG ASN A 26 2.791 4.668 -17.777 1.00 11.32 C ATOM 378 OD1 ASN A 26 2.084 5.169 -18.651 1.00 74.23 O ATOM 379 ND2 ASN A 26 3.517 5.398 -16.937 1.00 74.52 N ATOM 0 H ASN A 26 0.272 3.296 -18.357 1.00 65.22 H new ATOM 0 HA ASN A 26 1.872 1.598 -16.530 1.00 34.15 H new ATOM 0 HB2 ASN A 26 3.756 2.913 -17.021 1.00 11.31 H new ATOM 0 HB3 ASN A 26 2.998 2.697 -18.586 1.00 11.31 H new ATOM 0 HD21 ASN A 26 3.502 6.416 -17.002 1.00 74.52 H new ATOM 0 HD22 ASN A 26 4.089 4.941 -16.227 1.00 74.52 H new ATOM 386 N GLU A 27 0.250 4.368 -16.038 1.00 52.20 N ATOM 387 CA GLU A 27 -0.246 5.286 -15.020 1.00 12.35 C ATOM 388 C GLU A 27 -1.658 4.905 -14.585 1.00 13.13 C ATOM 389 O GLU A 27 -2.378 4.189 -15.281 1.00 64.15 O ATOM 390 CB GLU A 27 -0.233 6.723 -15.546 1.00 72.23 C ATOM 391 CG GLU A 27 0.942 7.545 -15.044 1.00 34.15 C ATOM 392 CD GLU A 27 1.077 8.872 -15.765 1.00 73.44 C ATOM 393 OE1 GLU A 27 0.462 9.859 -15.310 1.00 41.13 O ATOM 394 OE2 GLU A 27 1.796 8.923 -16.785 1.00 20.53 O ATOM 0 H GLU A 27 -0.196 4.468 -16.950 1.00 52.20 H new ATOM 0 HA GLU A 27 0.413 5.218 -14.155 1.00 12.35 H new ATOM 0 HB2 GLU A 27 -0.211 6.702 -16.636 1.00 72.23 H new ATOM 0 HB3 GLU A 27 -1.161 7.216 -15.255 1.00 72.23 H new ATOM 0 HG2 GLU A 27 0.823 7.727 -13.976 1.00 34.15 H new ATOM 0 HG3 GLU A 27 1.861 6.973 -15.170 1.00 34.15 H new ATOM 401 N PRO A 28 -2.066 5.394 -13.404 1.00 3.20 N ATOM 402 CA PRO A 28 -3.394 5.118 -12.849 1.00 11.52 C ATOM 403 C PRO A 28 -4.504 5.813 -13.630 1.00 74.52 C ATOM 404 O PRO A 28 -4.464 7.025 -13.839 1.00 73.14 O ATOM 405 CB PRO A 28 -3.308 5.681 -11.428 1.00 33.13 C ATOM 406 CG PRO A 28 -2.256 6.733 -11.500 1.00 10.14 C ATOM 407 CD PRO A 28 -1.261 6.254 -12.520 1.00 40.54 C ATOM 0 HA PRO A 28 -3.640 4.057 -12.888 1.00 11.52 H new ATOM 0 HB2 PRO A 28 -4.263 6.098 -11.109 1.00 33.13 H new ATOM 0 HB3 PRO A 28 -3.043 4.905 -10.710 1.00 33.13 H new ATOM 0 HG2 PRO A 28 -2.683 7.693 -11.792 1.00 10.14 H new ATOM 0 HG3 PRO A 28 -1.781 6.877 -10.529 1.00 10.14 H new ATOM 0 HD2 PRO A 28 -0.814 7.085 -13.066 1.00 40.54 H new ATOM 0 HD3 PRO A 28 -0.444 5.701 -12.056 1.00 40.54 H new ATOM 415 N TRP A 29 -5.494 5.037 -14.058 1.00 64.25 N ATOM 416 CA TRP A 29 -6.616 5.578 -14.817 1.00 3.21 C ATOM 417 C TRP A 29 -6.145 6.161 -16.144 1.00 45.55 C ATOM 418 O TRP A 29 -6.315 7.352 -16.404 1.00 12.31 O ATOM 419 CB TRP A 29 -7.338 6.652 -14.002 1.00 11.03 C ATOM 420 CG TRP A 29 -7.604 6.243 -12.585 1.00 13.15 C ATOM 421 CD1 TRP A 29 -7.347 6.972 -11.459 1.00 11.51 C ATOM 422 CD2 TRP A 29 -8.178 5.008 -12.142 1.00 63.03 C ATOM 423 NE1 TRP A 29 -7.726 6.265 -10.344 1.00 10.14 N ATOM 424 CE2 TRP A 29 -8.239 5.057 -10.736 1.00 13.21 C ATOM 425 CE3 TRP A 29 -8.647 3.866 -12.797 1.00 41.24 C ATOM 426 CZ2 TRP A 29 -8.750 4.008 -9.976 1.00 61.03 C ATOM 427 CZ3 TRP A 29 -9.153 2.826 -12.042 1.00 70.30 C ATOM 428 CH2 TRP A 29 -9.202 2.902 -10.644 1.00 12.32 C ATOM 0 H TRP A 29 -5.542 4.032 -13.892 1.00 64.25 H new ATOM 0 HA TRP A 29 -7.308 4.762 -15.026 1.00 3.21 H new ATOM 0 HB2 TRP A 29 -6.739 7.563 -14.003 1.00 11.03 H new ATOM 0 HB3 TRP A 29 -8.284 6.892 -14.487 1.00 11.03 H new ATOM 0 HD1 TRP A 29 -6.910 7.960 -11.447 1.00 11.51 H new ATOM 0 HE1 TRP A 29 -7.639 6.587 -9.380 1.00 10.14 H new ATOM 0 HE3 TRP A 29 -8.614 3.798 -13.874 1.00 41.24 H new ATOM 0 HZ2 TRP A 29 -8.788 4.065 -8.898 1.00 61.03 H new ATOM 0 HZ3 TRP A 29 -9.517 1.939 -12.538 1.00 70.30 H new ATOM 0 HH2 TRP A 29 -9.604 2.072 -10.082 1.00 12.32 H new ATOM 439 N GLN A 30 -5.552 5.315 -16.981 1.00 1.33 N ATOM 440 CA GLN A 30 -5.056 5.749 -18.282 1.00 31.15 C ATOM 441 C GLN A 30 -5.169 4.627 -19.309 1.00 11.33 C ATOM 442 O GLN A 30 -5.564 3.508 -18.981 1.00 10.05 O ATOM 443 CB GLN A 30 -3.602 6.209 -18.169 1.00 65.10 C ATOM 444 CG GLN A 30 -3.453 7.698 -17.903 1.00 13.14 C ATOM 445 CD GLN A 30 -2.187 8.276 -18.505 1.00 35.53 C ATOM 446 OE1 GLN A 30 -1.314 8.767 -17.789 1.00 52.33 O ATOM 447 NE2 GLN A 30 -2.081 8.219 -19.827 1.00 72.31 N ATOM 0 H GLN A 30 -5.404 4.326 -16.781 1.00 1.33 H new ATOM 0 HA GLN A 30 -5.669 6.586 -18.616 1.00 31.15 H new ATOM 0 HB2 GLN A 30 -3.116 5.655 -17.366 1.00 65.10 H new ATOM 0 HB3 GLN A 30 -3.078 5.959 -19.092 1.00 65.10 H new ATOM 0 HG2 GLN A 30 -4.317 8.224 -18.310 1.00 13.14 H new ATOM 0 HG3 GLN A 30 -3.451 7.872 -16.827 1.00 13.14 H new ATOM 0 HE21 GLN A 30 -2.829 7.803 -20.381 1.00 72.31 H new ATOM 0 HE22 GLN A 30 -1.251 8.591 -20.289 1.00 72.31 H new ATOM 456 N CYS A 31 -4.820 4.934 -20.554 1.00 14.44 N ATOM 457 CA CYS A 31 -4.883 3.953 -21.630 1.00 51.20 C ATOM 458 C CYS A 31 -3.654 4.052 -22.529 1.00 1.43 C ATOM 459 O CYS A 31 -3.187 5.148 -22.842 1.00 41.32 O ATOM 460 CB CYS A 31 -6.153 4.156 -22.460 1.00 24.24 C ATOM 461 SG CYS A 31 -7.690 3.715 -21.587 1.00 25.24 S ATOM 0 H CYS A 31 -4.490 5.855 -20.842 1.00 14.44 H new ATOM 0 HA CYS A 31 -4.905 2.960 -21.182 1.00 51.20 H new ATOM 0 HB2 CYS A 31 -6.210 5.200 -22.768 1.00 24.24 H new ATOM 0 HB3 CYS A 31 -6.080 3.559 -23.369 1.00 24.24 H new ATOM 466 N LEU A 32 -3.135 2.901 -22.940 1.00 45.02 N ATOM 467 CA LEU A 32 -1.959 2.857 -23.804 1.00 34.25 C ATOM 468 C LEU A 32 -2.088 1.747 -24.842 1.00 52.21 C ATOM 469 O LEU A 32 -1.937 0.566 -24.527 1.00 2.50 O ATOM 470 CB LEU A 32 -0.696 2.645 -22.968 1.00 21.32 C ATOM 471 CG LEU A 32 -0.400 3.713 -21.915 1.00 14.32 C ATOM 472 CD1 LEU A 32 0.877 3.380 -21.160 1.00 31.23 C ATOM 473 CD2 LEU A 32 -0.296 5.086 -22.563 1.00 1.21 C ATOM 0 H LEU A 32 -3.509 1.986 -22.690 1.00 45.02 H new ATOM 0 HA LEU A 32 -1.886 3.811 -24.326 1.00 34.25 H new ATOM 0 HB2 LEU A 32 -0.775 1.681 -22.466 1.00 21.32 H new ATOM 0 HB3 LEU A 32 0.157 2.584 -23.644 1.00 21.32 H new ATOM 0 HG LEU A 32 -1.224 3.731 -21.202 1.00 14.32 H new ATOM 0 HD11 LEU A 32 1.071 4.152 -20.415 1.00 31.23 H new ATOM 0 HD12 LEU A 32 0.765 2.416 -20.663 1.00 31.23 H new ATOM 0 HD13 LEU A 32 1.712 3.333 -21.860 1.00 31.23 H new ATOM 0 HD21 LEU A 32 -0.085 5.834 -21.799 1.00 1.21 H new ATOM 0 HD22 LEU A 32 0.509 5.081 -23.298 1.00 1.21 H new ATOM 0 HD23 LEU A 32 -1.237 5.327 -23.057 1.00 1.21 H new ATOM 485 N CYS A 33 -2.367 2.134 -26.082 1.00 45.25 N ATOM 486 CA CYS A 33 -2.514 1.173 -27.169 1.00 1.40 C ATOM 487 C CYS A 33 -1.703 1.603 -28.388 1.00 60.53 C ATOM 488 O CYS A 33 -1.137 2.695 -28.416 1.00 74.12 O ATOM 489 CB CYS A 33 -3.988 1.025 -27.550 1.00 32.21 C ATOM 490 SG CYS A 33 -4.749 2.552 -28.189 1.00 3.05 S ATOM 0 H CYS A 33 -2.496 3.107 -26.359 1.00 45.25 H new ATOM 0 HA CYS A 33 -2.136 0.211 -26.824 1.00 1.40 H new ATOM 0 HB2 CYS A 33 -4.080 0.243 -28.304 1.00 32.21 H new ATOM 0 HB3 CYS A 33 -4.547 0.692 -26.675 1.00 32.21 H new ATOM 495 N GLU A 34 -1.652 0.734 -29.394 1.00 10.32 N ATOM 496 CA GLU A 34 -0.910 1.024 -30.615 1.00 60.32 C ATOM 497 C GLU A 34 -1.652 2.043 -31.474 1.00 53.51 C ATOM 498 O GLU A 34 -2.714 2.538 -31.094 1.00 0.24 O ATOM 499 CB GLU A 34 -0.679 -0.261 -31.414 1.00 42.53 C ATOM 500 CG GLU A 34 0.764 -0.737 -31.397 1.00 40.43 C ATOM 501 CD GLU A 34 1.038 -1.807 -32.436 1.00 55.10 C ATOM 502 OE1 GLU A 34 0.312 -1.846 -33.452 1.00 42.31 O ATOM 503 OE2 GLU A 34 1.976 -2.605 -32.233 1.00 72.42 O ATOM 0 H GLU A 34 -2.115 -0.175 -29.387 1.00 10.32 H new ATOM 0 HA GLU A 34 0.054 1.447 -30.332 1.00 60.32 H new ATOM 0 HB2 GLU A 34 -1.317 -1.048 -31.013 1.00 42.53 H new ATOM 0 HB3 GLU A 34 -0.987 -0.097 -32.447 1.00 42.53 H new ATOM 0 HG2 GLU A 34 1.425 0.112 -31.572 1.00 40.43 H new ATOM 0 HG3 GLU A 34 1.002 -1.127 -30.408 1.00 40.43 H new ATOM 510 N THR A 35 -1.086 2.354 -32.636 1.00 4.52 N ATOM 511 CA THR A 35 -1.691 3.316 -33.548 1.00 71.15 C ATOM 512 C THR A 35 -2.840 2.686 -34.328 1.00 63.00 C ATOM 513 O THR A 35 -3.782 3.370 -34.724 1.00 15.15 O ATOM 514 CB THR A 35 -0.656 3.875 -34.543 1.00 74.02 C ATOM 515 OG1 THR A 35 0.406 4.521 -33.833 1.00 42.13 O ATOM 516 CG2 THR A 35 -1.306 4.861 -35.502 1.00 44.32 C ATOM 0 H THR A 35 -0.209 1.953 -32.968 1.00 4.52 H new ATOM 0 HA THR A 35 -2.075 4.133 -32.937 1.00 71.15 H new ATOM 0 HB THR A 35 -0.253 3.043 -35.121 1.00 74.02 H new ATOM 0 HG1 THR A 35 1.061 4.872 -34.472 1.00 42.13 H new ATOM 0 HG21 THR A 35 -0.556 5.243 -36.195 1.00 44.32 H new ATOM 0 HG22 THR A 35 -2.095 4.358 -36.061 1.00 44.32 H new ATOM 0 HG23 THR A 35 -1.733 5.690 -34.937 1.00 44.32 H new ATOM 524 N ASN A 36 -2.754 1.377 -34.545 1.00 12.51 N ATOM 525 CA ASN A 36 -3.788 0.655 -35.278 1.00 4.04 C ATOM 526 C ASN A 36 -5.140 0.786 -34.583 1.00 4.12 C ATOM 527 O ASN A 36 -6.155 1.053 -35.225 1.00 13.31 O ATOM 528 CB ASN A 36 -3.411 -0.822 -35.410 1.00 5.14 C ATOM 529 CG ASN A 36 -3.422 -1.295 -36.850 1.00 42.04 C ATOM 530 OD1 ASN A 36 -4.398 -1.884 -37.314 1.00 53.25 O ATOM 531 ND2 ASN A 36 -2.333 -1.039 -37.566 1.00 5.05 N ATOM 0 H ASN A 36 -1.980 0.795 -34.224 1.00 12.51 H new ATOM 0 HA ASN A 36 -3.867 1.094 -36.273 1.00 4.04 H new ATOM 0 HB2 ASN A 36 -2.419 -0.980 -34.986 1.00 5.14 H new ATOM 0 HB3 ASN A 36 -4.107 -1.425 -34.827 1.00 5.14 H new ATOM 0 HD21 ASN A 36 -2.283 -1.334 -38.541 1.00 5.05 H new ATOM 0 HD22 ASN A 36 -1.547 -0.548 -37.141 1.00 5.05 H new ATOM 538 N TRP A 37 -5.143 0.597 -33.268 1.00 75.24 N ATOM 539 CA TRP A 37 -6.371 0.695 -32.486 1.00 25.50 C ATOM 540 C TRP A 37 -7.004 2.073 -32.637 1.00 74.14 C ATOM 541 O TRP A 37 -8.066 2.215 -33.243 1.00 2.32 O ATOM 542 CB TRP A 37 -6.083 0.411 -31.011 1.00 1.03 C ATOM 543 CG TRP A 37 -5.635 -0.996 -30.753 1.00 4.45 C ATOM 544 CD1 TRP A 37 -4.389 -1.512 -30.969 1.00 42.41 C ATOM 545 CD2 TRP A 37 -6.429 -2.066 -30.231 1.00 74.32 C ATOM 546 NE1 TRP A 37 -4.361 -2.839 -30.614 1.00 13.42 N ATOM 547 CE2 TRP A 37 -5.600 -3.203 -30.157 1.00 53.23 C ATOM 548 CE3 TRP A 37 -7.760 -2.175 -29.818 1.00 23.24 C ATOM 549 CZ2 TRP A 37 -6.061 -4.430 -29.688 1.00 65.21 C ATOM 550 CZ3 TRP A 37 -8.215 -3.394 -29.353 1.00 30.25 C ATOM 551 CH2 TRP A 37 -7.367 -4.508 -29.290 1.00 34.30 C ATOM 0 H TRP A 37 -4.311 0.375 -32.722 1.00 75.24 H new ATOM 0 HA TRP A 37 -7.073 -0.049 -32.862 1.00 25.50 H new ATOM 0 HB2 TRP A 37 -5.315 1.100 -30.659 1.00 1.03 H new ATOM 0 HB3 TRP A 37 -6.982 0.611 -30.428 1.00 1.03 H new ATOM 0 HD1 TRP A 37 -3.549 -0.958 -31.361 1.00 42.41 H new ATOM 0 HE1 TRP A 37 -3.549 -3.453 -30.680 1.00 13.42 H new ATOM 0 HE3 TRP A 37 -8.421 -1.322 -29.862 1.00 23.24 H new ATOM 0 HZ2 TRP A 37 -5.410 -5.290 -29.640 1.00 65.21 H new ATOM 0 HZ3 TRP A 37 -9.242 -3.490 -29.033 1.00 30.25 H new ATOM 0 HH2 TRP A 37 -7.752 -5.447 -28.920 1.00 34.30 H new ATOM 562 N GLY A 38 -6.346 3.087 -32.083 1.00 72.41 N ATOM 563 CA GLY A 38 -6.861 4.441 -32.168 1.00 74.33 C ATOM 564 C GLY A 38 -7.894 4.737 -31.099 1.00 20.52 C ATOM 565 O GLY A 38 -8.262 3.857 -30.321 1.00 41.11 O ATOM 0 H GLY A 38 -5.465 2.995 -31.577 1.00 72.41 H new ATOM 0 HA2 GLY A 38 -6.035 5.147 -32.076 1.00 74.33 H new ATOM 0 HA3 GLY A 38 -7.305 4.596 -33.151 1.00 74.33 H new ATOM 569 N GLY A 39 -8.362 5.980 -31.058 1.00 52.40 N ATOM 570 CA GLY A 39 -9.353 6.368 -30.071 1.00 4.22 C ATOM 571 C GLY A 39 -8.797 6.368 -28.661 1.00 5.14 C ATOM 572 O GLY A 39 -7.593 6.204 -28.462 1.00 32.21 O ATOM 0 H GLY A 39 -8.073 6.726 -31.691 1.00 52.40 H new ATOM 0 HA2 GLY A 39 -9.729 7.363 -30.310 1.00 4.22 H new ATOM 0 HA3 GLY A 39 -10.201 5.685 -30.124 1.00 4.22 H new ATOM 576 N GLN A 40 -9.674 6.554 -27.680 1.00 52.51 N ATOM 577 CA GLN A 40 -9.263 6.578 -26.281 1.00 62.54 C ATOM 578 C GLN A 40 -9.514 5.228 -25.618 1.00 22.52 C ATOM 579 O GLN A 40 -8.749 4.797 -24.753 1.00 52.03 O ATOM 580 CB GLN A 40 -10.011 7.678 -25.526 1.00 24.50 C ATOM 581 CG GLN A 40 -9.135 8.451 -24.554 1.00 2.41 C ATOM 582 CD GLN A 40 -9.938 9.152 -23.476 1.00 3.32 C ATOM 583 OE1 GLN A 40 -9.919 10.379 -23.370 1.00 23.10 O ATOM 584 NE2 GLN A 40 -10.650 8.375 -22.668 1.00 44.20 N ATOM 0 H GLN A 40 -10.674 6.690 -27.828 1.00 52.51 H new ATOM 0 HA GLN A 40 -8.194 6.787 -26.246 1.00 62.54 H new ATOM 0 HB2 GLN A 40 -10.442 8.373 -26.246 1.00 24.50 H new ATOM 0 HB3 GLN A 40 -10.841 7.232 -24.978 1.00 24.50 H new ATOM 0 HG2 GLN A 40 -8.426 7.767 -24.087 1.00 2.41 H new ATOM 0 HG3 GLN A 40 -8.551 9.189 -25.105 1.00 2.41 H new ATOM 0 HE21 GLN A 40 -10.637 7.363 -22.792 1.00 44.20 H new ATOM 0 HE22 GLN A 40 -11.210 8.791 -21.924 1.00 44.20 H new ATOM 593 N LEU A 41 -10.589 4.564 -26.027 1.00 34.12 N ATOM 594 CA LEU A 41 -10.942 3.262 -25.472 1.00 31.24 C ATOM 595 C LEU A 41 -10.065 2.162 -26.062 1.00 41.40 C ATOM 596 O LEU A 41 -9.850 1.123 -25.438 1.00 65.10 O ATOM 597 CB LEU A 41 -12.416 2.953 -25.740 1.00 11.20 C ATOM 598 CG LEU A 41 -13.381 4.133 -25.621 1.00 53.23 C ATOM 599 CD1 LEU A 41 -14.814 3.676 -25.849 1.00 2.11 C ATOM 600 CD2 LEU A 41 -13.242 4.801 -24.261 1.00 14.00 C ATOM 0 H LEU A 41 -11.232 4.906 -26.741 1.00 34.12 H new ATOM 0 HA LEU A 41 -10.774 3.297 -24.396 1.00 31.24 H new ATOM 0 HB2 LEU A 41 -12.503 2.538 -26.744 1.00 11.20 H new ATOM 0 HB3 LEU A 41 -12.736 2.176 -25.045 1.00 11.20 H new ATOM 0 HG LEU A 41 -13.128 4.863 -26.389 1.00 53.23 H new ATOM 0 HD11 LEU A 41 -15.486 4.529 -25.760 1.00 2.11 H new ATOM 0 HD12 LEU A 41 -14.904 3.245 -26.846 1.00 2.11 H new ATOM 0 HD13 LEU A 41 -15.080 2.926 -25.104 1.00 2.11 H new ATOM 0 HD21 LEU A 41 -13.936 5.639 -24.194 1.00 14.00 H new ATOM 0 HD22 LEU A 41 -13.468 4.079 -23.476 1.00 14.00 H new ATOM 0 HD23 LEU A 41 -12.222 5.165 -24.137 1.00 14.00 H new ATOM 612 N CYS A 42 -9.559 2.400 -27.268 1.00 32.33 N ATOM 613 CA CYS A 42 -8.704 1.431 -27.943 1.00 4.43 C ATOM 614 C CYS A 42 -9.373 0.061 -28.000 1.00 42.23 C ATOM 615 O CYS A 42 -8.970 -0.868 -27.300 1.00 41.11 O ATOM 616 CB CYS A 42 -7.356 1.323 -27.226 1.00 51.32 C ATOM 617 SG CYS A 42 -6.429 2.889 -27.146 1.00 11.43 S ATOM 0 H CYS A 42 -9.726 3.256 -27.797 1.00 32.33 H new ATOM 0 HA CYS A 42 -8.539 1.778 -28.963 1.00 4.43 H new ATOM 0 HB2 CYS A 42 -7.524 0.960 -26.212 1.00 51.32 H new ATOM 0 HB3 CYS A 42 -6.745 0.577 -27.734 1.00 51.32 H new ATOM 622 N ASP A 43 -10.396 -0.056 -28.839 1.00 72.31 N ATOM 623 CA ASP A 43 -11.121 -1.313 -28.990 1.00 10.32 C ATOM 624 C ASP A 43 -10.873 -1.921 -30.366 1.00 60.44 C ATOM 625 O ASP A 43 -10.958 -3.137 -30.545 1.00 2.35 O ATOM 626 CB ASP A 43 -12.619 -1.090 -28.779 1.00 75.14 C ATOM 627 CG ASP A 43 -13.230 -0.210 -29.852 1.00 12.53 C ATOM 628 OD1 ASP A 43 -13.123 1.029 -29.735 1.00 14.45 O ATOM 629 OD2 ASP A 43 -13.814 -0.759 -30.809 1.00 32.24 O ATOM 0 H ASP A 43 -10.742 0.704 -29.425 1.00 72.31 H new ATOM 0 HA ASP A 43 -10.755 -2.009 -28.235 1.00 10.32 H new ATOM 0 HB2 ASP A 43 -13.129 -2.053 -28.769 1.00 75.14 H new ATOM 0 HB3 ASP A 43 -12.781 -0.633 -27.803 1.00 75.14 H new ATOM 634 N LYS A 44 -10.567 -1.069 -31.338 1.00 51.43 N ATOM 635 CA LYS A 44 -10.306 -1.521 -32.700 1.00 13.22 C ATOM 636 C LYS A 44 -9.051 -2.386 -32.755 1.00 10.42 C ATOM 637 O LYS A 44 -8.769 -3.023 -33.770 1.00 23.24 O ATOM 638 CB LYS A 44 -10.153 -0.321 -33.637 1.00 53.12 C ATOM 639 CG LYS A 44 -11.476 0.230 -34.141 1.00 11.24 C ATOM 640 CD LYS A 44 -11.844 1.526 -33.438 1.00 1.22 C ATOM 641 CE LYS A 44 -12.749 2.391 -34.301 1.00 52.15 C ATOM 642 NZ LYS A 44 -12.544 3.843 -34.039 1.00 74.33 N ATOM 0 H LYS A 44 -10.493 -0.060 -31.208 1.00 51.43 H new ATOM 0 HA LYS A 44 -11.155 -2.122 -33.026 1.00 13.22 H new ATOM 0 HB2 LYS A 44 -9.615 0.470 -33.115 1.00 53.12 H new ATOM 0 HB3 LYS A 44 -9.542 -0.613 -34.491 1.00 53.12 H new ATOM 0 HG2 LYS A 44 -11.414 0.403 -35.215 1.00 11.24 H new ATOM 0 HG3 LYS A 44 -12.263 -0.507 -33.982 1.00 11.24 H new ATOM 0 HD2 LYS A 44 -12.344 1.301 -32.496 1.00 1.22 H new ATOM 0 HD3 LYS A 44 -10.937 2.078 -33.193 1.00 1.22 H new ATOM 0 HE2 LYS A 44 -12.556 2.181 -35.353 1.00 52.15 H new ATOM 0 HE3 LYS A 44 -13.790 2.131 -34.110 1.00 52.15 H new ATOM 0 HZ1 LYS A 44 -13.179 4.399 -34.647 1.00 74.33 H new ATOM 0 HZ2 LYS A 44 -12.752 4.048 -33.041 1.00 74.33 H new ATOM 0 HZ3 LYS A 44 -11.557 4.097 -34.246 1.00 74.33 H new