USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 7 LYS NZ :NH3+ 157:sc= -0.159 (180deg=-0.778) USER MOD Single : A 10 ASN : amide:sc= -0.549 K(o=-0.55,f=-7.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= 0.79 F(o=-0.14,f=0.79) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00164 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0928) USER MOD Single : A 28 THR OG1 : rot 107:sc= -0.196 USER MOD Single : A 32 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0397) USER MOD Single : A 34 GLN : amide:sc= -0.363 X(o=-0.36,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 2.167 -1.791 -2.955 1.00 30.32 N ATOM 9 CA CYS A 2 1.566 -2.602 -4.007 1.00 21.54 C ATOM 10 C CYS A 2 2.074 -4.040 -3.942 1.00 72.00 C ATOM 11 O CYS A 2 3.022 -4.343 -3.216 1.00 72.44 O ATOM 12 CB CYS A 2 1.873 -2.003 -5.380 1.00 42.23 C ATOM 13 SG CYS A 2 3.642 -1.678 -5.671 1.00 51.02 S ATOM 0 HA CYS A 2 0.487 -2.609 -3.854 1.00 21.54 H new ATOM 0 HB2 CYS A 2 1.508 -2.682 -6.151 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.320 -1.070 -5.489 1.00 42.23 H new ATOM 18 N LEU A 3 1.437 -4.921 -4.705 1.00 61.15 N ATOM 19 CA LEU A 3 1.824 -6.327 -4.736 1.00 73.51 C ATOM 20 C LEU A 3 2.833 -6.591 -5.849 1.00 2.41 C ATOM 21 O LEU A 3 2.591 -6.265 -7.010 1.00 42.03 O ATOM 22 CB LEU A 3 0.591 -7.212 -4.931 1.00 53.40 C ATOM 23 CG LEU A 3 -0.566 -6.974 -3.960 1.00 11.23 C ATOM 24 CD1 LEU A 3 -1.891 -7.349 -4.605 1.00 41.45 C ATOM 25 CD2 LEU A 3 -0.355 -7.762 -2.675 1.00 63.14 C ATOM 0 H LEU A 3 0.650 -4.687 -5.310 1.00 61.15 H new ATOM 0 HA LEU A 3 2.292 -6.570 -3.782 1.00 73.51 H new ATOM 0 HB2 LEU A 3 0.222 -7.068 -5.947 1.00 53.40 H new ATOM 0 HB3 LEU A 3 0.900 -8.254 -4.849 1.00 53.40 H new ATOM 0 HG LEU A 3 -0.594 -5.913 -3.712 1.00 11.23 H new ATOM 0 HD11 LEU A 3 -2.702 -7.173 -3.899 1.00 41.45 H new ATOM 0 HD12 LEU A 3 -2.047 -6.741 -5.496 1.00 41.45 H new ATOM 0 HD13 LEU A 3 -1.875 -8.403 -4.883 1.00 41.45 H new ATOM 0 HD21 LEU A 3 -1.188 -7.580 -1.996 1.00 63.14 H new ATOM 0 HD22 LEU A 3 -0.300 -8.826 -2.905 1.00 63.14 H new ATOM 0 HD23 LEU A 3 0.574 -7.445 -2.202 1.00 63.14 H new ATOM 37 N GLY A 4 3.966 -7.185 -5.485 1.00 50.53 N ATOM 38 CA GLY A 4 4.994 -7.483 -6.465 1.00 24.54 C ATOM 39 C GLY A 4 4.499 -8.402 -7.564 1.00 14.11 C ATOM 40 O GLY A 4 3.303 -8.679 -7.658 1.00 35.13 O ATOM 0 H GLY A 4 4.190 -7.465 -4.530 1.00 50.53 H new ATOM 0 HA2 GLY A 4 5.351 -6.553 -6.907 1.00 24.54 H new ATOM 0 HA3 GLY A 4 5.845 -7.945 -5.965 1.00 24.54 H new ATOM 44 N ILE A 5 5.419 -8.873 -8.398 1.00 72.54 N ATOM 45 CA ILE A 5 5.068 -9.765 -9.497 1.00 30.22 C ATOM 46 C ILE A 5 4.905 -11.201 -9.009 1.00 13.41 C ATOM 47 O ILE A 5 5.587 -11.633 -8.080 1.00 63.40 O ATOM 48 CB ILE A 5 6.131 -9.731 -10.611 1.00 32.31 C ATOM 49 CG1 ILE A 5 5.698 -10.610 -11.786 1.00 33.41 C ATOM 50 CG2 ILE A 5 7.479 -10.186 -10.071 1.00 13.30 C ATOM 51 CD1 ILE A 5 6.611 -10.507 -12.987 1.00 4.11 C ATOM 0 H ILE A 5 6.413 -8.652 -8.334 1.00 72.54 H new ATOM 0 HA ILE A 5 4.119 -9.411 -9.900 1.00 30.22 H new ATOM 0 HB ILE A 5 6.231 -8.705 -10.966 1.00 32.31 H new ATOM 0 HG12 ILE A 5 5.659 -11.649 -11.457 1.00 33.41 H new ATOM 0 HG13 ILE A 5 4.687 -10.332 -12.084 1.00 33.41 H new ATOM 0 HG21 ILE A 5 8.220 -10.157 -10.870 1.00 13.30 H new ATOM 0 HG22 ILE A 5 7.790 -9.523 -9.263 1.00 13.30 H new ATOM 0 HG23 ILE A 5 7.394 -11.205 -9.692 1.00 13.30 H new ATOM 0 HD11 ILE A 5 6.243 -11.157 -13.781 1.00 4.11 H new ATOM 0 HD12 ILE A 5 6.631 -9.476 -13.342 1.00 4.11 H new ATOM 0 HD13 ILE A 5 7.618 -10.813 -12.705 1.00 4.11 H new ATOM 63 N PHE A 6 3.997 -11.936 -9.642 1.00 53.55 N ATOM 64 CA PHE A 6 3.744 -13.324 -9.274 1.00 11.42 C ATOM 65 C PHE A 6 3.347 -13.432 -7.805 1.00 34.34 C ATOM 66 O PHE A 6 3.798 -14.329 -7.092 1.00 4.23 O ATOM 67 CB PHE A 6 4.984 -14.179 -9.543 1.00 53.12 C ATOM 68 CG PHE A 6 5.231 -14.433 -11.003 1.00 3.42 C ATOM 69 CD1 PHE A 6 4.238 -14.972 -11.804 1.00 33.01 C ATOM 70 CD2 PHE A 6 6.457 -14.131 -11.574 1.00 22.33 C ATOM 71 CE1 PHE A 6 4.463 -15.207 -13.147 1.00 64.20 C ATOM 72 CE2 PHE A 6 6.688 -14.364 -12.916 1.00 45.15 C ATOM 73 CZ PHE A 6 5.690 -14.902 -13.704 1.00 53.43 C ATOM 0 H PHE A 6 3.424 -11.593 -10.413 1.00 53.55 H new ATOM 0 HA PHE A 6 2.919 -13.692 -9.884 1.00 11.42 H new ATOM 0 HB2 PHE A 6 5.856 -13.685 -9.116 1.00 53.12 H new ATOM 0 HB3 PHE A 6 4.875 -15.134 -9.029 1.00 53.12 H new ATOM 0 HD1 PHE A 6 3.277 -15.211 -11.374 1.00 33.01 H new ATOM 0 HD2 PHE A 6 7.241 -13.709 -10.963 1.00 22.33 H new ATOM 0 HE1 PHE A 6 3.681 -15.629 -13.761 1.00 64.20 H new ATOM 0 HE2 PHE A 6 7.648 -14.126 -13.348 1.00 45.15 H new ATOM 0 HZ PHE A 6 5.868 -15.084 -14.754 1.00 53.43 H new ATOM 83 N LYS A 7 2.499 -12.512 -7.358 1.00 35.34 N ATOM 84 CA LYS A 7 2.038 -12.503 -5.974 1.00 63.01 C ATOM 85 C LYS A 7 0.531 -12.724 -5.901 1.00 32.23 C ATOM 86 O LYS A 7 -0.242 -12.015 -6.545 1.00 20.35 O ATOM 87 CB LYS A 7 2.403 -11.177 -5.303 1.00 21.24 C ATOM 88 CG LYS A 7 3.860 -11.089 -4.881 1.00 71.35 C ATOM 89 CD LYS A 7 4.141 -11.951 -3.662 1.00 72.21 C ATOM 90 CE LYS A 7 5.488 -11.616 -3.041 1.00 1.11 C ATOM 91 NZ LYS A 7 5.569 -10.187 -2.630 1.00 42.21 N ATOM 0 H LYS A 7 2.117 -11.762 -7.934 1.00 35.34 H new ATOM 0 HA LYS A 7 2.533 -13.319 -5.447 1.00 63.01 H new ATOM 0 HB2 LYS A 7 2.182 -10.359 -5.989 1.00 21.24 H new ATOM 0 HB3 LYS A 7 1.771 -11.037 -4.426 1.00 21.24 H new ATOM 0 HG2 LYS A 7 4.498 -11.405 -5.706 1.00 71.35 H new ATOM 0 HG3 LYS A 7 4.114 -10.052 -4.661 1.00 71.35 H new ATOM 0 HD2 LYS A 7 3.353 -11.806 -2.923 1.00 72.21 H new ATOM 0 HD3 LYS A 7 4.122 -13.003 -3.947 1.00 72.21 H new ATOM 0 HE2 LYS A 7 5.656 -12.254 -2.173 1.00 1.11 H new ATOM 0 HE3 LYS A 7 6.282 -11.834 -3.756 1.00 1.11 H new ATOM 0 HZ1 LYS A 7 6.293 -10.079 -1.891 1.00 42.21 H new ATOM 0 HZ2 LYS A 7 5.824 -9.603 -3.452 1.00 42.21 H new ATOM 0 HZ3 LYS A 7 4.647 -9.880 -2.259 1.00 42.21 H new ATOM 105 N ALA A 8 0.120 -13.711 -5.111 1.00 71.11 N ATOM 106 CA ALA A 8 -1.295 -14.023 -4.951 1.00 40.31 C ATOM 107 C ALA A 8 -2.096 -12.774 -4.599 1.00 2.30 C ATOM 108 O ALA A 8 -1.600 -11.878 -3.915 1.00 45.33 O ATOM 109 CB ALA A 8 -1.483 -15.091 -3.884 1.00 2.32 C ATOM 0 H ALA A 8 0.747 -14.308 -4.572 1.00 71.11 H new ATOM 0 HA ALA A 8 -1.667 -14.406 -5.901 1.00 40.31 H new ATOM 0 HB1 ALA A 8 -2.544 -15.314 -3.775 1.00 2.32 H new ATOM 0 HB2 ALA A 8 -0.950 -15.996 -4.177 1.00 2.32 H new ATOM 0 HB3 ALA A 8 -1.089 -14.730 -2.934 1.00 2.32 H new ATOM 115 N CYS A 9 -3.337 -12.720 -5.071 1.00 1.25 N ATOM 116 CA CYS A 9 -4.207 -11.580 -4.807 1.00 21.12 C ATOM 117 C CYS A 9 -5.601 -11.816 -5.380 1.00 34.33 C ATOM 118 O CYS A 9 -5.886 -12.880 -5.928 1.00 52.24 O ATOM 119 CB CYS A 9 -3.607 -10.305 -5.404 1.00 35.41 C ATOM 120 SG CYS A 9 -3.011 -10.495 -7.115 1.00 14.31 S ATOM 0 H CYS A 9 -3.763 -13.453 -5.639 1.00 1.25 H new ATOM 0 HA CYS A 9 -4.292 -11.462 -3.727 1.00 21.12 H new ATOM 0 HB2 CYS A 9 -4.358 -9.516 -5.378 1.00 35.41 H new ATOM 0 HB3 CYS A 9 -2.778 -9.977 -4.776 1.00 35.41 H new ATOM 125 N ASN A 10 -6.467 -10.816 -5.248 1.00 5.14 N ATOM 126 CA ASN A 10 -7.832 -10.914 -5.752 1.00 25.34 C ATOM 127 C ASN A 10 -8.097 -9.853 -6.815 1.00 2.43 C ATOM 128 O ASN A 10 -7.671 -8.703 -6.699 1.00 72.12 O ATOM 129 CB ASN A 10 -8.833 -10.765 -4.605 1.00 1.15 C ATOM 130 CG ASN A 10 -8.771 -9.395 -3.958 1.00 10.42 C ATOM 131 OD1 ASN A 10 -7.780 -8.676 -4.093 1.00 32.53 O ATOM 132 ND2 ASN A 10 -9.833 -9.026 -3.250 1.00 44.14 N ATOM 0 H ASN A 10 -6.247 -9.928 -4.796 1.00 5.14 H new ATOM 0 HA ASN A 10 -7.955 -11.897 -6.207 1.00 25.34 H new ATOM 0 HB2 ASN A 10 -9.841 -10.941 -4.981 1.00 1.15 H new ATOM 0 HB3 ASN A 10 -8.636 -11.528 -3.853 1.00 1.15 H new ATOM 0 HD21 ASN A 10 -9.849 -8.115 -2.792 1.00 44.14 H new ATOM 0 HD22 ASN A 10 -10.632 -9.654 -3.165 1.00 44.14 H new ATOM 139 N PRO A 11 -8.818 -10.245 -7.876 1.00 3.34 N ATOM 140 CA PRO A 11 -9.157 -9.342 -8.979 1.00 53.34 C ATOM 141 C PRO A 11 -10.165 -8.274 -8.566 1.00 64.21 C ATOM 142 O PRO A 11 -10.165 -7.167 -9.103 1.00 51.41 O ATOM 143 CB PRO A 11 -9.768 -10.276 -10.027 1.00 22.01 C ATOM 144 CG PRO A 11 -10.292 -11.431 -9.245 1.00 43.12 C ATOM 145 CD PRO A 11 -9.357 -11.600 -8.079 1.00 53.41 C ATOM 0 HA PRO A 11 -8.287 -8.790 -9.335 1.00 53.34 H new ATOM 0 HB2 PRO A 11 -10.564 -9.781 -10.583 1.00 22.01 H new ATOM 0 HB3 PRO A 11 -9.022 -10.596 -10.755 1.00 22.01 H new ATOM 0 HG2 PRO A 11 -11.310 -11.242 -8.905 1.00 43.12 H new ATOM 0 HG3 PRO A 11 -10.322 -12.334 -9.855 1.00 43.12 H new ATOM 0 HD2 PRO A 11 -9.880 -11.961 -7.194 1.00 53.41 H new ATOM 0 HD3 PRO A 11 -8.567 -12.318 -8.298 1.00 53.41 H new ATOM 153 N SER A 12 -11.021 -8.614 -7.608 1.00 72.53 N ATOM 154 CA SER A 12 -12.036 -7.686 -7.125 1.00 53.33 C ATOM 155 C SER A 12 -11.391 -6.467 -6.473 1.00 1.04 C ATOM 156 O SER A 12 -11.943 -5.368 -6.503 1.00 42.12 O ATOM 157 CB SER A 12 -12.962 -8.383 -6.127 1.00 0.04 C ATOM 158 OG SER A 12 -13.828 -7.453 -5.499 1.00 71.31 O ATOM 0 H SER A 12 -11.032 -9.526 -7.151 1.00 72.53 H new ATOM 0 HA SER A 12 -12.623 -7.351 -7.980 1.00 53.33 H new ATOM 0 HB2 SER A 12 -13.551 -9.143 -6.642 1.00 0.04 H new ATOM 0 HB3 SER A 12 -12.367 -8.898 -5.372 1.00 0.04 H new ATOM 0 HG SER A 12 -14.411 -7.924 -4.867 1.00 71.31 H new ATOM 164 N ASN A 13 -10.218 -6.671 -5.882 1.00 62.43 N ATOM 165 CA ASN A 13 -9.496 -5.590 -5.221 1.00 72.20 C ATOM 166 C ASN A 13 -8.029 -5.580 -5.640 1.00 12.44 C ATOM 167 O ASN A 13 -7.137 -5.410 -4.808 1.00 50.13 O ATOM 168 CB ASN A 13 -9.604 -5.732 -3.701 1.00 64.14 C ATOM 169 CG ASN A 13 -9.430 -4.408 -2.983 1.00 42.34 C ATOM 170 OD1 ASN A 13 -10.433 -4.022 -2.203 1.00 42.14 O flip ATOM 171 ND2 ASN A 13 -8.406 -3.740 -3.128 1.00 42.33 N flip ATOM 0 H ASN A 13 -9.747 -7.575 -5.847 1.00 62.43 H new ATOM 0 HA ASN A 13 -9.948 -4.645 -5.524 1.00 72.20 H new ATOM 0 HB2 ASN A 13 -10.576 -6.155 -3.447 1.00 64.14 H new ATOM 0 HB3 ASN A 13 -8.848 -6.435 -3.350 1.00 64.14 H new ATOM 0 HD21 ASN A 13 -7.660 -4.076 -3.738 1.00 42.33 H new ATOM 0 HD22 ASN A 13 -8.303 -2.851 -2.638 1.00 42.33 H new ATOM 178 N ASP A 14 -7.788 -5.761 -6.933 1.00 65.31 N ATOM 179 CA ASP A 14 -6.429 -5.771 -7.463 1.00 70.12 C ATOM 180 C ASP A 14 -5.652 -4.547 -6.990 1.00 11.44 C ATOM 181 O ASP A 14 -6.140 -3.420 -7.075 1.00 10.05 O ATOM 182 CB ASP A 14 -6.455 -5.814 -8.992 1.00 15.21 C ATOM 183 CG ASP A 14 -5.141 -5.373 -9.606 1.00 73.42 C ATOM 184 OD1 ASP A 14 -4.080 -5.717 -9.045 1.00 51.22 O ATOM 185 OD2 ASP A 14 -5.174 -4.684 -10.648 1.00 32.54 O ATOM 0 H ASP A 14 -8.515 -5.903 -7.634 1.00 65.31 H new ATOM 0 HA ASP A 14 -5.927 -6.664 -7.090 1.00 70.12 H new ATOM 0 HB2 ASP A 14 -6.684 -6.828 -9.320 1.00 15.21 H new ATOM 0 HB3 ASP A 14 -7.257 -5.172 -9.357 1.00 15.21 H new ATOM 190 N GLN A 15 -4.442 -4.776 -6.490 1.00 70.53 N ATOM 191 CA GLN A 15 -3.599 -3.692 -6.002 1.00 11.34 C ATOM 192 C GLN A 15 -2.131 -3.957 -6.320 1.00 74.02 C ATOM 193 O GLN A 15 -1.243 -3.604 -5.544 1.00 30.01 O ATOM 194 CB GLN A 15 -3.782 -3.515 -4.493 1.00 71.32 C ATOM 195 CG GLN A 15 -5.059 -2.780 -4.117 1.00 65.40 C ATOM 196 CD GLN A 15 -5.252 -2.678 -2.617 1.00 52.50 C ATOM 197 OE1 GLN A 15 -4.734 -3.494 -1.855 1.00 73.51 O ATOM 198 NE2 GLN A 15 -6.001 -1.670 -2.184 1.00 72.03 N ATOM 0 H GLN A 15 -4.024 -5.703 -6.412 1.00 70.53 H new ATOM 0 HA GLN A 15 -3.901 -2.775 -6.508 1.00 11.34 H new ATOM 0 HB2 GLN A 15 -3.784 -4.496 -4.018 1.00 71.32 H new ATOM 0 HB3 GLN A 15 -2.927 -2.969 -4.093 1.00 71.32 H new ATOM 0 HG2 GLN A 15 -5.037 -1.778 -4.546 1.00 65.40 H new ATOM 0 HG3 GLN A 15 -5.913 -3.296 -4.555 1.00 65.40 H new ATOM 0 HE21 GLN A 15 -6.411 -1.016 -2.851 1.00 72.03 H new ATOM 0 HE22 GLN A 15 -6.166 -1.550 -1.185 1.00 72.03 H new ATOM 207 N CYS A 16 -1.883 -4.581 -7.467 1.00 34.44 N ATOM 208 CA CYS A 16 -0.524 -4.895 -7.888 1.00 63.35 C ATOM 209 C CYS A 16 0.270 -3.620 -8.160 1.00 75.34 C ATOM 210 O CYS A 16 -0.278 -2.518 -8.135 1.00 12.20 O ATOM 211 CB CYS A 16 -0.546 -5.772 -9.142 1.00 21.31 C ATOM 212 SG CYS A 16 -1.449 -7.341 -8.936 1.00 53.30 S ATOM 0 H CYS A 16 -2.606 -4.879 -8.121 1.00 34.44 H new ATOM 0 HA CYS A 16 -0.037 -5.440 -7.079 1.00 63.35 H new ATOM 0 HB2 CYS A 16 -0.999 -5.209 -9.958 1.00 21.31 H new ATOM 0 HB3 CYS A 16 0.480 -5.992 -9.437 1.00 21.31 H new ATOM 217 N CYS A 17 1.563 -3.779 -8.421 1.00 31.12 N ATOM 218 CA CYS A 17 2.433 -2.642 -8.697 1.00 71.44 C ATOM 219 C CYS A 17 2.275 -2.176 -10.142 1.00 5.12 C ATOM 220 O CYS A 17 3.020 -2.597 -11.027 1.00 64.10 O ATOM 221 CB CYS A 17 3.892 -3.012 -8.426 1.00 23.54 C ATOM 222 SG CYS A 17 4.261 -3.344 -6.673 1.00 3.53 S ATOM 0 H CYS A 17 2.032 -4.685 -8.447 1.00 31.12 H new ATOM 0 HA CYS A 17 2.144 -1.825 -8.036 1.00 71.44 H new ATOM 0 HB2 CYS A 17 4.147 -3.894 -9.013 1.00 23.54 H new ATOM 0 HB3 CYS A 17 4.532 -2.201 -8.774 1.00 23.54 H new ATOM 227 N LYS A 18 1.301 -1.303 -10.373 1.00 12.12 N ATOM 228 CA LYS A 18 1.045 -0.777 -11.708 1.00 50.43 C ATOM 229 C LYS A 18 2.328 -0.243 -12.338 1.00 31.31 C ATOM 230 O LYS A 18 2.511 -0.316 -13.553 1.00 53.40 O ATOM 231 CB LYS A 18 -0.006 0.334 -11.648 1.00 73.14 C ATOM 232 CG LYS A 18 -1.406 -0.169 -11.340 1.00 23.22 C ATOM 233 CD LYS A 18 -2.030 -0.855 -12.544 1.00 1.24 C ATOM 234 CE LYS A 18 -3.117 -1.833 -12.126 1.00 60.42 C ATOM 235 NZ LYS A 18 -4.289 -1.138 -11.526 1.00 41.31 N ATOM 0 H LYS A 18 0.675 -0.944 -9.652 1.00 12.12 H new ATOM 0 HA LYS A 18 0.669 -1.592 -12.326 1.00 50.43 H new ATOM 0 HB2 LYS A 18 0.286 1.058 -10.888 1.00 73.14 H new ATOM 0 HB3 LYS A 18 -0.020 0.861 -12.602 1.00 73.14 H new ATOM 0 HG2 LYS A 18 -1.367 -0.866 -10.503 1.00 23.22 H new ATOM 0 HG3 LYS A 18 -2.034 0.667 -11.030 1.00 23.22 H new ATOM 0 HD2 LYS A 18 -2.451 -0.105 -13.214 1.00 1.24 H new ATOM 0 HD3 LYS A 18 -1.258 -1.384 -13.103 1.00 1.24 H new ATOM 0 HE2 LYS A 18 -3.441 -2.408 -12.993 1.00 60.42 H new ATOM 0 HE3 LYS A 18 -2.709 -2.543 -11.407 1.00 60.42 H new ATOM 0 HZ1 LYS A 18 -5.007 -1.840 -11.255 1.00 41.31 H new ATOM 0 HZ2 LYS A 18 -3.985 -0.610 -10.683 1.00 41.31 H new ATOM 0 HZ3 LYS A 18 -4.694 -0.479 -12.220 1.00 41.31 H new ATOM 249 N SER A 19 3.214 0.291 -11.503 1.00 71.42 N ATOM 250 CA SER A 19 4.479 0.838 -11.979 1.00 31.00 C ATOM 251 C SER A 19 5.241 -0.194 -12.804 1.00 63.14 C ATOM 252 O SER A 19 5.910 0.146 -13.780 1.00 40.41 O ATOM 253 CB SER A 19 5.336 1.298 -10.798 1.00 63.51 C ATOM 254 OG SER A 19 4.572 2.059 -9.879 1.00 44.22 O ATOM 0 H SER A 19 3.079 0.356 -10.494 1.00 71.42 H new ATOM 0 HA SER A 19 4.260 1.695 -12.615 1.00 31.00 H new ATOM 0 HB2 SER A 19 5.760 0.430 -10.292 1.00 63.51 H new ATOM 0 HB3 SER A 19 6.172 1.895 -11.162 1.00 63.51 H new ATOM 0 HG SER A 19 5.142 2.339 -9.133 1.00 44.22 H new ATOM 260 N SER A 20 5.135 -1.457 -12.405 1.00 21.40 N ATOM 261 CA SER A 20 5.817 -2.540 -13.104 1.00 60.14 C ATOM 262 C SER A 20 4.866 -3.252 -14.061 1.00 61.45 C ATOM 263 O SER A 20 5.088 -4.405 -14.433 1.00 32.23 O ATOM 264 CB SER A 20 6.393 -3.541 -12.101 1.00 10.12 C ATOM 265 OG SER A 20 7.746 -3.244 -11.804 1.00 65.00 O ATOM 0 H SER A 20 4.583 -1.756 -11.601 1.00 21.40 H new ATOM 0 HA SER A 20 6.633 -2.108 -13.684 1.00 60.14 H new ATOM 0 HB2 SER A 20 5.804 -3.522 -11.184 1.00 10.12 H new ATOM 0 HB3 SER A 20 6.319 -4.550 -12.506 1.00 10.12 H new ATOM 0 HG SER A 20 8.090 -3.897 -11.160 1.00 65.00 H new ATOM 271 N LYS A 21 3.805 -2.557 -14.458 1.00 23.32 N ATOM 272 CA LYS A 21 2.819 -3.120 -15.373 1.00 23.24 C ATOM 273 C LYS A 21 2.353 -4.491 -14.894 1.00 20.24 C ATOM 274 O LYS A 21 2.513 -5.492 -15.594 1.00 34.14 O ATOM 275 CB LYS A 21 3.406 -3.233 -16.781 1.00 43.14 C ATOM 276 CG LYS A 21 2.373 -3.084 -17.885 1.00 10.44 C ATOM 277 CD LYS A 21 1.602 -4.374 -18.104 1.00 74.24 C ATOM 278 CE LYS A 21 0.357 -4.435 -17.233 1.00 14.31 C ATOM 279 NZ LYS A 21 -0.870 -4.067 -17.992 1.00 54.33 N ATOM 0 H LYS A 21 3.606 -1.602 -14.160 1.00 23.32 H new ATOM 0 HA LYS A 21 1.959 -2.451 -15.397 1.00 23.24 H new ATOM 0 HB2 LYS A 21 4.174 -2.470 -16.908 1.00 43.14 H new ATOM 0 HB3 LYS A 21 3.898 -4.200 -16.884 1.00 43.14 H new ATOM 0 HG2 LYS A 21 1.679 -2.283 -17.630 1.00 10.44 H new ATOM 0 HG3 LYS A 21 2.868 -2.793 -18.811 1.00 10.44 H new ATOM 0 HD2 LYS A 21 1.317 -4.455 -19.153 1.00 74.24 H new ATOM 0 HD3 LYS A 21 2.245 -5.225 -17.881 1.00 74.24 H new ATOM 0 HE2 LYS A 21 0.246 -5.441 -16.829 1.00 14.31 H new ATOM 0 HE3 LYS A 21 0.474 -3.761 -16.384 1.00 14.31 H new ATOM 0 HZ1 LYS A 21 -1.697 -4.121 -17.363 1.00 54.33 H new ATOM 0 HZ2 LYS A 21 -0.775 -3.098 -18.357 1.00 54.33 H new ATOM 0 HZ3 LYS A 21 -0.997 -4.725 -18.787 1.00 54.33 H new ATOM 293 N LEU A 22 1.775 -4.530 -13.698 1.00 62.11 N ATOM 294 CA LEU A 22 1.284 -5.779 -13.126 1.00 53.20 C ATOM 295 C LEU A 22 -0.192 -5.666 -12.759 1.00 15.20 C ATOM 296 O LEU A 22 -0.640 -4.637 -12.252 1.00 20.33 O ATOM 297 CB LEU A 22 2.102 -6.152 -11.888 1.00 75.55 C ATOM 298 CG LEU A 22 3.609 -6.300 -12.099 1.00 72.04 C ATOM 299 CD1 LEU A 22 4.369 -5.814 -10.875 1.00 42.14 C ATOM 300 CD2 LEU A 22 3.965 -7.746 -12.411 1.00 74.41 C ATOM 0 H LEU A 22 1.635 -3.711 -13.106 1.00 62.11 H new ATOM 0 HA LEU A 22 1.394 -6.562 -13.876 1.00 53.20 H new ATOM 0 HB2 LEU A 22 1.935 -5.392 -11.124 1.00 75.55 H new ATOM 0 HB3 LEU A 22 1.717 -7.092 -11.492 1.00 75.55 H new ATOM 0 HG LEU A 22 3.900 -5.684 -12.950 1.00 72.04 H new ATOM 0 HD11 LEU A 22 5.440 -5.927 -11.043 1.00 42.14 H new ATOM 0 HD12 LEU A 22 4.138 -4.764 -10.697 1.00 42.14 H new ATOM 0 HD13 LEU A 22 4.074 -6.403 -10.006 1.00 42.14 H new ATOM 0 HD21 LEU A 22 5.042 -7.832 -12.558 1.00 74.41 H new ATOM 0 HD22 LEU A 22 3.660 -8.383 -11.581 1.00 74.41 H new ATOM 0 HD23 LEU A 22 3.449 -8.060 -13.318 1.00 74.41 H new ATOM 312 N VAL A 23 -0.944 -6.731 -13.017 1.00 74.20 N ATOM 313 CA VAL A 23 -2.370 -6.753 -12.711 1.00 23.31 C ATOM 314 C VAL A 23 -2.816 -8.143 -12.271 1.00 61.23 C ATOM 315 O VAL A 23 -2.408 -9.150 -12.850 1.00 63.43 O ATOM 316 CB VAL A 23 -3.211 -6.316 -13.924 1.00 53.24 C ATOM 317 CG1 VAL A 23 -4.685 -6.248 -13.555 1.00 54.55 C ATOM 318 CG2 VAL A 23 -2.724 -4.976 -14.455 1.00 65.34 C ATOM 0 H VAL A 23 -0.590 -7.590 -13.437 1.00 74.20 H new ATOM 0 HA VAL A 23 -2.530 -6.048 -11.895 1.00 23.31 H new ATOM 0 HB VAL A 23 -3.092 -7.059 -14.713 1.00 53.24 H new ATOM 0 HG11 VAL A 23 -5.264 -5.937 -14.425 1.00 54.55 H new ATOM 0 HG12 VAL A 23 -5.023 -7.230 -13.226 1.00 54.55 H new ATOM 0 HG13 VAL A 23 -4.826 -5.527 -12.749 1.00 54.55 H new ATOM 0 HG21 VAL A 23 -3.330 -4.682 -15.312 1.00 65.34 H new ATOM 0 HG22 VAL A 23 -2.812 -4.221 -13.673 1.00 65.34 H new ATOM 0 HG23 VAL A 23 -1.681 -5.063 -14.760 1.00 65.34 H new ATOM 328 N CYS A 24 -3.657 -8.191 -11.244 1.00 32.12 N ATOM 329 CA CYS A 24 -4.160 -9.457 -10.725 1.00 73.32 C ATOM 330 C CYS A 24 -5.212 -10.048 -11.660 1.00 20.54 C ATOM 331 O CYS A 24 -6.290 -9.481 -11.836 1.00 20.01 O ATOM 332 CB CYS A 24 -4.755 -9.260 -9.329 1.00 72.44 C ATOM 333 SG CYS A 24 -4.641 -10.729 -8.258 1.00 64.53 S ATOM 0 H CYS A 24 -4.005 -7.367 -10.754 1.00 32.12 H new ATOM 0 HA CYS A 24 -3.324 -10.153 -10.661 1.00 73.32 H new ATOM 0 HB2 CYS A 24 -4.245 -8.428 -8.842 1.00 72.44 H new ATOM 0 HB3 CYS A 24 -5.803 -8.977 -9.429 1.00 72.44 H new ATOM 338 N SER A 25 -4.890 -11.192 -12.255 1.00 72.25 N ATOM 339 CA SER A 25 -5.805 -11.859 -13.175 1.00 30.14 C ATOM 340 C SER A 25 -6.902 -12.594 -12.411 1.00 33.32 C ATOM 341 O SER A 25 -6.692 -13.053 -11.288 1.00 3.31 O ATOM 342 CB SER A 25 -5.041 -12.842 -14.064 1.00 53.45 C ATOM 343 OG SER A 25 -5.645 -12.948 -15.342 1.00 34.31 O ATOM 0 H SER A 25 -4.003 -11.676 -12.117 1.00 72.25 H new ATOM 0 HA SER A 25 -6.270 -11.098 -13.802 1.00 30.14 H new ATOM 0 HB2 SER A 25 -4.008 -12.512 -14.173 1.00 53.45 H new ATOM 0 HB3 SER A 25 -5.014 -13.822 -13.588 1.00 53.45 H new ATOM 0 HG SER A 25 -5.138 -13.581 -15.892 1.00 34.31 H new ATOM 349 N ARG A 26 -8.074 -12.702 -13.029 1.00 20.23 N ATOM 350 CA ARG A 26 -9.206 -13.380 -12.408 1.00 25.12 C ATOM 351 C ARG A 26 -9.045 -14.895 -12.493 1.00 72.21 C ATOM 352 O ARG A 26 -9.562 -15.634 -11.654 1.00 51.45 O ATOM 353 CB ARG A 26 -10.513 -12.956 -13.080 1.00 23.30 C ATOM 354 CG ARG A 26 -10.886 -11.505 -12.826 1.00 4.13 C ATOM 355 CD ARG A 26 -11.843 -10.982 -13.885 1.00 12.11 C ATOM 356 NE ARG A 26 -13.134 -10.603 -13.317 1.00 31.04 N ATOM 357 CZ ARG A 26 -14.085 -11.477 -13.005 1.00 40.24 C ATOM 358 NH1 ARG A 26 -13.890 -12.773 -13.206 1.00 54.20 N ATOM 359 NH2 ARG A 26 -15.233 -11.055 -12.492 1.00 13.41 N ATOM 0 H ARG A 26 -8.264 -12.329 -13.959 1.00 20.23 H new ATOM 0 HA ARG A 26 -9.237 -13.094 -11.357 1.00 25.12 H new ATOM 0 HB2 ARG A 26 -10.428 -13.118 -14.155 1.00 23.30 H new ATOM 0 HB3 ARG A 26 -11.319 -13.597 -12.724 1.00 23.30 H new ATOM 0 HG2 ARG A 26 -11.345 -11.413 -11.842 1.00 4.13 H new ATOM 0 HG3 ARG A 26 -9.984 -10.893 -12.815 1.00 4.13 H new ATOM 0 HD2 ARG A 26 -11.398 -10.120 -14.381 1.00 12.11 H new ATOM 0 HD3 ARG A 26 -11.993 -11.746 -14.647 1.00 12.11 H new ATOM 0 HE ARG A 26 -13.316 -9.613 -13.151 1.00 31.04 H new ATOM 0 HH11 ARG A 26 -13.009 -13.101 -13.601 1.00 54.20 H new ATOM 0 HH12 ARG A 26 -14.621 -13.442 -12.966 1.00 54.20 H new ATOM 0 HH21 ARG A 26 -15.387 -10.059 -12.337 1.00 13.41 H new ATOM 0 HH22 ARG A 26 -15.962 -11.727 -12.253 1.00 13.41 H new ATOM 373 N LYS A 27 -8.326 -15.352 -13.512 1.00 63.34 N ATOM 374 CA LYS A 27 -8.096 -16.779 -13.708 1.00 43.34 C ATOM 375 C LYS A 27 -6.827 -17.229 -12.991 1.00 40.23 C ATOM 376 O LYS A 27 -6.784 -18.309 -12.401 1.00 15.22 O ATOM 377 CB LYS A 27 -7.991 -17.099 -15.201 1.00 54.03 C ATOM 378 CG LYS A 27 -8.116 -18.580 -15.516 1.00 14.32 C ATOM 379 CD LYS A 27 -9.551 -19.060 -15.377 1.00 33.00 C ATOM 380 CE LYS A 27 -9.761 -20.397 -16.072 1.00 14.50 C ATOM 381 NZ LYS A 27 -9.785 -20.253 -17.554 1.00 60.31 N ATOM 0 H LYS A 27 -7.892 -14.755 -14.216 1.00 63.34 H new ATOM 0 HA LYS A 27 -8.943 -17.320 -13.285 1.00 43.34 H new ATOM 0 HB2 LYS A 27 -8.770 -16.555 -15.736 1.00 54.03 H new ATOM 0 HB3 LYS A 27 -7.034 -16.736 -15.575 1.00 54.03 H new ATOM 0 HG2 LYS A 27 -7.765 -18.768 -16.531 1.00 14.32 H new ATOM 0 HG3 LYS A 27 -7.474 -19.151 -14.846 1.00 14.32 H new ATOM 0 HD2 LYS A 27 -9.804 -19.154 -14.321 1.00 33.00 H new ATOM 0 HD3 LYS A 27 -10.227 -18.318 -15.802 1.00 33.00 H new ATOM 0 HE2 LYS A 27 -8.964 -21.084 -15.787 1.00 14.50 H new ATOM 0 HE3 LYS A 27 -10.699 -20.839 -15.735 1.00 14.50 H new ATOM 0 HZ1 LYS A 27 -10.129 -21.136 -17.983 1.00 60.31 H new ATOM 0 HZ2 LYS A 27 -10.418 -19.471 -17.817 1.00 60.31 H new ATOM 0 HZ3 LYS A 27 -8.825 -20.052 -17.899 1.00 60.31 H new ATOM 395 N THR A 28 -5.794 -16.394 -13.045 1.00 11.51 N ATOM 396 CA THR A 28 -4.525 -16.705 -12.400 1.00 64.45 C ATOM 397 C THR A 28 -4.545 -16.313 -10.928 1.00 21.35 C ATOM 398 O THR A 28 -3.892 -16.947 -10.098 1.00 0.41 O ATOM 399 CB THR A 28 -3.351 -15.989 -13.095 1.00 11.33 C ATOM 400 OG1 THR A 28 -3.191 -14.673 -12.553 1.00 13.20 O ATOM 401 CG2 THR A 28 -3.583 -15.900 -14.596 1.00 1.05 C ATOM 0 H THR A 28 -5.812 -15.496 -13.529 1.00 11.51 H new ATOM 0 HA THR A 28 -4.384 -17.783 -12.484 1.00 64.45 H new ATOM 0 HB THR A 28 -2.445 -16.568 -12.918 1.00 11.33 H new ATOM 0 HG1 THR A 28 -2.390 -14.647 -11.989 1.00 13.20 H new ATOM 0 HG21 THR A 28 -2.741 -15.391 -15.065 1.00 1.05 H new ATOM 0 HG22 THR A 28 -3.676 -16.904 -15.010 1.00 1.05 H new ATOM 0 HG23 THR A 28 -4.499 -15.341 -14.790 1.00 1.05 H new ATOM 409 N ARG A 29 -5.299 -15.266 -10.609 1.00 63.10 N ATOM 410 CA ARG A 29 -5.403 -14.790 -9.235 1.00 52.41 C ATOM 411 C ARG A 29 -4.042 -14.341 -8.710 1.00 74.41 C ATOM 412 O ARG A 29 -3.753 -14.467 -7.520 1.00 54.12 O ATOM 413 CB ARG A 29 -5.973 -15.887 -8.334 1.00 52.33 C ATOM 414 CG ARG A 29 -7.466 -16.107 -8.513 1.00 74.34 C ATOM 415 CD ARG A 29 -7.984 -17.197 -7.587 1.00 44.30 C ATOM 416 NE ARG A 29 -7.665 -18.533 -8.082 1.00 71.12 N ATOM 417 CZ ARG A 29 -7.872 -19.644 -7.384 1.00 72.23 C ATOM 418 NH1 ARG A 29 -8.395 -19.579 -6.168 1.00 34.02 N ATOM 419 NH2 ARG A 29 -7.556 -20.824 -7.903 1.00 52.23 N ATOM 0 H ARG A 29 -5.847 -14.731 -11.283 1.00 63.10 H new ATOM 0 HA ARG A 29 -6.078 -13.934 -9.224 1.00 52.41 H new ATOM 0 HB2 ARG A 29 -5.450 -16.821 -8.538 1.00 52.33 H new ATOM 0 HB3 ARG A 29 -5.774 -15.631 -7.293 1.00 52.33 H new ATOM 0 HG2 ARG A 29 -7.998 -15.177 -8.315 1.00 74.34 H new ATOM 0 HG3 ARG A 29 -7.673 -16.379 -9.548 1.00 74.34 H new ATOM 0 HD2 ARG A 29 -7.552 -17.065 -6.595 1.00 44.30 H new ATOM 0 HD3 ARG A 29 -9.064 -17.098 -7.480 1.00 44.30 H new ATOM 0 HE ARG A 29 -7.261 -18.618 -9.015 1.00 71.12 H new ATOM 0 HH11 ARG A 29 -8.640 -18.674 -5.766 1.00 34.02 H new ATOM 0 HH12 ARG A 29 -8.553 -20.434 -5.634 1.00 34.02 H new ATOM 0 HH21 ARG A 29 -7.154 -20.878 -8.839 1.00 52.23 H new ATOM 0 HH22 ARG A 29 -7.715 -21.676 -7.366 1.00 52.23 H new ATOM 433 N TRP A 30 -3.212 -13.820 -9.605 1.00 43.52 N ATOM 434 CA TRP A 30 -1.881 -13.353 -9.232 1.00 70.31 C ATOM 435 C TRP A 30 -1.392 -12.275 -10.194 1.00 34.55 C ATOM 436 O TRP A 30 -1.767 -12.259 -11.366 1.00 74.33 O ATOM 437 CB TRP A 30 -0.895 -14.523 -9.213 1.00 51.55 C ATOM 438 CG TRP A 30 -0.428 -14.928 -10.579 1.00 15.21 C ATOM 439 CD1 TRP A 30 0.252 -14.155 -11.475 1.00 43.44 C ATOM 440 CD2 TRP A 30 -0.610 -16.203 -11.203 1.00 73.50 C ATOM 441 NE1 TRP A 30 0.505 -14.873 -12.619 1.00 54.24 N ATOM 442 CE2 TRP A 30 -0.013 -16.133 -12.477 1.00 55.20 C ATOM 443 CE3 TRP A 30 -1.217 -17.399 -10.809 1.00 70.00 C ATOM 444 CZ2 TRP A 30 -0.008 -17.212 -13.357 1.00 54.42 C ATOM 445 CZ3 TRP A 30 -1.211 -18.469 -11.684 1.00 14.31 C ATOM 446 CH2 TRP A 30 -0.610 -18.370 -12.946 1.00 2.35 C ATOM 0 H TRP A 30 -3.436 -13.710 -10.594 1.00 43.52 H new ATOM 0 HA TRP A 30 -1.941 -12.921 -8.233 1.00 70.31 H new ATOM 0 HB2 TRP A 30 -0.031 -14.251 -8.607 1.00 51.55 H new ATOM 0 HB3 TRP A 30 -1.367 -15.379 -8.729 1.00 51.55 H new ATOM 0 HD1 TRP A 30 0.548 -13.130 -11.309 1.00 43.44 H new ATOM 0 HE1 TRP A 30 0.999 -14.524 -13.441 1.00 54.24 H new ATOM 0 HE3 TRP A 30 -1.682 -17.485 -9.838 1.00 70.00 H new ATOM 0 HZ2 TRP A 30 0.455 -17.138 -14.330 1.00 54.42 H new ATOM 0 HZ3 TRP A 30 -1.678 -19.398 -11.390 1.00 14.31 H new ATOM 0 HH2 TRP A 30 -0.622 -19.224 -13.607 1.00 2.35 H new ATOM 457 N CYS A 31 -0.554 -11.376 -9.690 1.00 64.05 N ATOM 458 CA CYS A 31 -0.013 -10.294 -10.505 1.00 34.04 C ATOM 459 C CYS A 31 0.868 -10.843 -11.623 1.00 3.43 C ATOM 460 O CYS A 31 1.940 -11.394 -11.370 1.00 52.12 O ATOM 461 CB CYS A 31 0.791 -9.326 -9.635 1.00 14.33 C ATOM 462 SG CYS A 31 -0.131 -8.667 -8.208 1.00 30.41 S ATOM 0 H CYS A 31 -0.234 -11.375 -8.721 1.00 64.05 H new ATOM 0 HA CYS A 31 -0.849 -9.759 -10.956 1.00 34.04 H new ATOM 0 HB2 CYS A 31 1.684 -9.836 -9.273 1.00 14.33 H new ATOM 0 HB3 CYS A 31 1.128 -8.493 -10.252 1.00 14.33 H new ATOM 467 N LYS A 32 0.410 -10.687 -12.860 1.00 71.32 N ATOM 468 CA LYS A 32 1.156 -11.165 -14.018 1.00 52.35 C ATOM 469 C LYS A 32 1.838 -10.007 -14.741 1.00 74.43 C ATOM 470 O LYS A 32 1.399 -8.861 -14.649 1.00 33.02 O ATOM 471 CB LYS A 32 0.224 -11.903 -14.982 1.00 20.52 C ATOM 472 CG LYS A 32 -0.712 -10.984 -15.748 1.00 23.42 C ATOM 473 CD LYS A 32 -2.021 -11.677 -16.085 1.00 73.30 C ATOM 474 CE LYS A 32 -2.581 -11.195 -17.415 1.00 1.14 C ATOM 475 NZ LYS A 32 -1.821 -11.749 -18.570 1.00 14.44 N ATOM 0 H LYS A 32 -0.475 -10.233 -13.087 1.00 71.32 H new ATOM 0 HA LYS A 32 1.924 -11.854 -13.665 1.00 52.35 H new ATOM 0 HB2 LYS A 32 0.825 -12.469 -15.693 1.00 20.52 H new ATOM 0 HB3 LYS A 32 -0.369 -12.625 -14.420 1.00 20.52 H new ATOM 0 HG2 LYS A 32 -0.914 -10.092 -15.155 1.00 23.42 H new ATOM 0 HG3 LYS A 32 -0.227 -10.653 -16.667 1.00 23.42 H new ATOM 0 HD2 LYS A 32 -1.864 -12.755 -16.125 1.00 73.30 H new ATOM 0 HD3 LYS A 32 -2.747 -11.490 -15.294 1.00 73.30 H new ATOM 0 HE2 LYS A 32 -3.628 -11.487 -17.495 1.00 1.14 H new ATOM 0 HE3 LYS A 32 -2.550 -10.106 -17.449 1.00 1.14 H new ATOM 0 HZ1 LYS A 32 -1.781 -11.041 -19.331 1.00 14.44 H new ATOM 0 HZ2 LYS A 32 -0.855 -11.988 -18.268 1.00 14.44 H new ATOM 0 HZ3 LYS A 32 -2.296 -12.606 -18.919 1.00 14.44 H new ATOM 489 N TRP A 33 2.911 -10.315 -15.461 1.00 35.43 N ATOM 490 CA TRP A 33 3.652 -9.300 -16.201 1.00 33.24 C ATOM 491 C TRP A 33 3.164 -9.213 -17.642 1.00 52.25 C ATOM 492 O TRP A 33 3.384 -10.126 -18.437 1.00 64.22 O ATOM 493 CB TRP A 33 5.149 -9.612 -16.174 1.00 10.53 C ATOM 494 CG TRP A 33 6.012 -8.389 -16.265 1.00 75.31 C ATOM 495 CD1 TRP A 33 5.643 -7.159 -16.731 1.00 24.35 C ATOM 496 CD2 TRP A 33 7.387 -8.281 -15.883 1.00 1.30 C ATOM 497 NE1 TRP A 33 6.707 -6.292 -16.661 1.00 23.52 N ATOM 498 CE2 TRP A 33 7.788 -6.956 -16.144 1.00 4.35 C ATOM 499 CE3 TRP A 33 8.318 -9.173 -15.344 1.00 41.33 C ATOM 500 CZ2 TRP A 33 9.080 -6.505 -15.884 1.00 50.13 C ATOM 501 CZ3 TRP A 33 9.600 -8.724 -15.088 1.00 14.21 C ATOM 502 CH2 TRP A 33 9.971 -7.400 -15.357 1.00 50.21 C ATOM 0 H TRP A 33 3.287 -11.259 -15.548 1.00 35.43 H new ATOM 0 HA TRP A 33 3.480 -8.337 -15.720 1.00 33.24 H new ATOM 0 HB2 TRP A 33 5.385 -10.147 -15.254 1.00 10.53 H new ATOM 0 HB3 TRP A 33 5.389 -10.280 -17.001 1.00 10.53 H new ATOM 0 HD1 TRP A 33 4.660 -6.905 -17.100 1.00 24.35 H new ATOM 0 HE1 TRP A 33 6.694 -5.313 -16.947 1.00 23.52 H new ATOM 0 HE3 TRP A 33 8.041 -10.195 -15.131 1.00 41.33 H new ATOM 0 HZ2 TRP A 33 9.368 -5.485 -16.091 1.00 50.13 H new ATOM 0 HZ3 TRP A 33 10.328 -9.405 -14.674 1.00 14.21 H new ATOM 0 HH2 TRP A 33 10.980 -7.079 -15.144 1.00 50.21 H new ATOM 513 N GLN A 34 2.501 -8.109 -17.973 1.00 33.34 N ATOM 514 CA GLN A 34 1.982 -7.905 -19.320 1.00 12.43 C ATOM 515 C GLN A 34 2.938 -7.053 -20.148 1.00 1.11 C ATOM 516 O GLN A 34 3.541 -6.107 -19.640 1.00 14.23 O ATOM 517 CB GLN A 34 0.606 -7.239 -19.263 1.00 73.03 C ATOM 518 CG GLN A 34 -0.543 -8.190 -19.558 1.00 22.44 C ATOM 519 CD GLN A 34 -0.715 -8.457 -21.040 1.00 50.50 C ATOM 520 OE1 GLN A 34 -1.525 -7.813 -21.708 1.00 70.21 O ATOM 521 NE2 GLN A 34 0.048 -9.409 -21.563 1.00 42.14 N ATOM 0 H GLN A 34 2.311 -7.343 -17.327 1.00 33.34 H new ATOM 0 HA GLN A 34 1.887 -8.880 -19.798 1.00 12.43 H new ATOM 0 HB2 GLN A 34 0.462 -6.805 -18.274 1.00 73.03 H new ATOM 0 HB3 GLN A 34 0.579 -6.417 -19.979 1.00 73.03 H new ATOM 0 HG2 GLN A 34 -0.370 -9.134 -19.041 1.00 22.44 H new ATOM 0 HG3 GLN A 34 -1.467 -7.772 -19.159 1.00 22.44 H new ATOM 0 HE21 GLN A 34 0.706 -9.917 -20.972 1.00 42.14 H new ATOM 0 HE22 GLN A 34 -0.023 -9.632 -22.556 1.00 42.14 H new ATOM 530 N ILE A 35 3.073 -7.395 -21.425 1.00 14.02 N ATOM 531 CA ILE A 35 3.955 -6.661 -22.323 1.00 3.11 C ATOM 532 C ILE A 35 3.294 -5.378 -22.816 1.00 63.44 C ATOM 533 O ILE A 35 3.947 -4.343 -22.952 1.00 33.23 O ATOM 534 CB ILE A 35 4.361 -7.516 -23.538 1.00 34.54 C ATOM 535 CG1 ILE A 35 5.438 -6.802 -24.356 1.00 11.41 C ATOM 536 CG2 ILE A 35 3.145 -7.819 -24.401 1.00 63.24 C ATOM 537 CD1 ILE A 35 6.836 -6.992 -23.811 1.00 41.11 C ATOM 0 H ILE A 35 2.583 -8.176 -21.861 1.00 14.02 H new ATOM 0 HA ILE A 35 4.849 -6.410 -21.751 1.00 3.11 H new ATOM 0 HB ILE A 35 4.772 -8.459 -23.179 1.00 34.54 H new ATOM 0 HG12 ILE A 35 5.404 -7.167 -25.383 1.00 11.41 H new ATOM 0 HG13 ILE A 35 5.211 -5.736 -24.389 1.00 11.41 H new ATOM 0 HG21 ILE A 35 3.447 -8.424 -25.256 1.00 63.24 H new ATOM 0 HG22 ILE A 35 2.408 -8.365 -23.812 1.00 63.24 H new ATOM 0 HG23 ILE A 35 2.707 -6.885 -24.754 1.00 63.24 H new ATOM 0 HD11 ILE A 35 7.548 -6.458 -24.441 1.00 41.11 H new ATOM 0 HD12 ILE A 35 6.887 -6.601 -22.795 1.00 41.11 H new ATOM 0 HD13 ILE A 35 7.083 -8.054 -23.804 1.00 41.11 H new