USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 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+ -175:sc= 0 (180deg=-0.0426) USER MOD Single : A 10 ASN : amide:sc= -0.269 K(o=-0.27,f=-7.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.155 K(o=-0.16,f=-2.3!) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 108:sc= -0.209 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 1.921 -1.875 -2.860 1.00 21.12 N ATOM 9 CA CYS A 2 1.408 -2.698 -3.948 1.00 63.51 C ATOM 10 C CYS A 2 1.974 -4.114 -3.872 1.00 52.23 C ATOM 11 O CYS A 2 2.916 -4.379 -3.124 1.00 41.34 O ATOM 12 CB CYS A 2 1.757 -2.070 -5.299 1.00 14.02 C ATOM 13 SG CYS A 2 3.539 -1.791 -5.552 1.00 30.33 S ATOM 0 HA CYS A 2 0.324 -2.752 -3.849 1.00 63.51 H new ATOM 0 HB2 CYS A 2 1.385 -2.716 -6.094 1.00 14.02 H new ATOM 0 HB3 CYS A 2 1.235 -1.118 -5.391 1.00 14.02 H new ATOM 18 N LEU A 3 1.393 -5.019 -4.651 1.00 73.43 N ATOM 19 CA LEU A 3 1.838 -6.408 -4.674 1.00 22.44 C ATOM 20 C LEU A 3 2.847 -6.639 -5.794 1.00 51.23 C ATOM 21 O LEU A 3 2.604 -6.279 -6.946 1.00 22.15 O ATOM 22 CB LEU A 3 0.642 -7.346 -4.848 1.00 52.52 C ATOM 23 CG LEU A 3 -0.508 -7.157 -3.859 1.00 34.05 C ATOM 24 CD1 LEU A 3 -1.802 -7.717 -4.430 1.00 65.40 C ATOM 25 CD2 LEU A 3 -0.181 -7.818 -2.528 1.00 23.23 C ATOM 0 H LEU A 3 0.612 -4.816 -5.275 1.00 73.43 H new ATOM 0 HA LEU A 3 2.324 -6.623 -3.722 1.00 22.44 H new ATOM 0 HB2 LEU A 3 0.251 -7.220 -5.858 1.00 52.52 H new ATOM 0 HB3 LEU A 3 0.997 -8.374 -4.770 1.00 52.52 H new ATOM 0 HG LEU A 3 -0.643 -6.089 -3.689 1.00 34.05 H new ATOM 0 HD11 LEU A 3 -2.609 -7.573 -3.712 1.00 65.40 H new ATOM 0 HD12 LEU A 3 -2.045 -7.198 -5.357 1.00 65.40 H new ATOM 0 HD13 LEU A 3 -1.680 -8.781 -4.631 1.00 65.40 H new ATOM 0 HD21 LEU A 3 -1.011 -7.673 -1.836 1.00 23.23 H new ATOM 0 HD22 LEU A 3 -0.019 -8.885 -2.682 1.00 23.23 H new ATOM 0 HD23 LEU A 3 0.721 -7.370 -2.111 1.00 23.23 H new ATOM 37 N GLY A 4 3.980 -7.243 -5.449 1.00 72.31 N ATOM 38 CA GLY A 4 5.008 -7.513 -6.437 1.00 75.45 C ATOM 39 C GLY A 4 4.518 -8.418 -7.551 1.00 32.23 C ATOM 40 O GLY A 4 3.319 -8.670 -7.672 1.00 74.41 O ATOM 0 H GLY A 4 4.204 -7.550 -4.503 1.00 72.31 H new ATOM 0 HA2 GLY A 4 5.354 -6.571 -6.864 1.00 75.45 H new ATOM 0 HA3 GLY A 4 5.865 -7.975 -5.948 1.00 75.45 H new ATOM 44 N ILE A 5 5.446 -8.906 -8.366 1.00 25.30 N ATOM 45 CA ILE A 5 5.102 -9.787 -9.475 1.00 21.41 C ATOM 46 C ILE A 5 4.967 -11.233 -9.007 1.00 53.52 C ATOM 47 O ILE A 5 5.661 -11.666 -8.087 1.00 73.34 O ATOM 48 CB ILE A 5 6.156 -9.719 -10.596 1.00 75.23 C ATOM 49 CG1 ILE A 5 5.722 -10.577 -11.786 1.00 75.25 C ATOM 50 CG2 ILE A 5 7.512 -10.172 -10.077 1.00 1.41 C ATOM 51 CD1 ILE A 5 6.638 -10.457 -12.984 1.00 55.42 C ATOM 0 H ILE A 5 6.443 -8.706 -8.279 1.00 25.30 H new ATOM 0 HA ILE A 5 4.145 -9.443 -9.866 1.00 21.41 H new ATOM 0 HB ILE A 5 6.244 -8.685 -10.930 1.00 75.23 H new ATOM 0 HG12 ILE A 5 5.679 -11.621 -11.475 1.00 75.25 H new ATOM 0 HG13 ILE A 5 4.712 -10.291 -12.081 1.00 75.25 H new ATOM 0 HG21 ILE A 5 8.246 -10.118 -10.881 1.00 1.41 H new ATOM 0 HG22 ILE A 5 7.823 -9.524 -9.258 1.00 1.41 H new ATOM 0 HG23 ILE A 5 7.440 -11.199 -9.720 1.00 1.41 H new ATOM 0 HD11 ILE A 5 6.269 -11.092 -13.789 1.00 55.42 H new ATOM 0 HD12 ILE A 5 6.662 -9.421 -13.321 1.00 55.42 H new ATOM 0 HD13 ILE A 5 7.644 -10.771 -12.706 1.00 55.42 H new ATOM 63 N PHE A 6 4.069 -11.974 -9.648 1.00 24.41 N ATOM 64 CA PHE A 6 3.843 -13.372 -9.298 1.00 41.15 C ATOM 65 C PHE A 6 3.457 -13.509 -7.829 1.00 33.43 C ATOM 66 O PHE A 6 3.924 -14.411 -7.133 1.00 64.33 O ATOM 67 CB PHE A 6 5.096 -14.201 -9.588 1.00 31.42 C ATOM 68 CG PHE A 6 5.279 -14.523 -11.044 1.00 2.54 C ATOM 69 CD1 PHE A 6 4.250 -15.092 -11.776 1.00 12.31 C ATOM 70 CD2 PHE A 6 6.481 -14.255 -11.680 1.00 15.22 C ATOM 71 CE1 PHE A 6 4.416 -15.389 -13.115 1.00 42.14 C ATOM 72 CE2 PHE A 6 6.653 -14.549 -13.019 1.00 73.43 C ATOM 73 CZ PHE A 6 5.619 -15.116 -13.738 1.00 74.31 C ATOM 0 H PHE A 6 3.487 -11.630 -10.412 1.00 24.41 H new ATOM 0 HA PHE A 6 3.020 -13.745 -9.908 1.00 41.15 H new ATOM 0 HB2 PHE A 6 5.971 -13.658 -9.231 1.00 31.42 H new ATOM 0 HB3 PHE A 6 5.045 -15.131 -9.022 1.00 31.42 H new ATOM 0 HD1 PHE A 6 3.307 -15.306 -11.295 1.00 12.31 H new ATOM 0 HD2 PHE A 6 7.293 -13.811 -11.122 1.00 15.22 H new ATOM 0 HE1 PHE A 6 3.606 -15.834 -13.674 1.00 42.14 H new ATOM 0 HE2 PHE A 6 7.595 -14.336 -13.503 1.00 73.43 H new ATOM 0 HZ PHE A 6 5.750 -15.346 -14.785 1.00 74.31 H new ATOM 83 N LYS A 7 2.600 -12.608 -7.362 1.00 11.43 N ATOM 84 CA LYS A 7 2.149 -12.626 -5.975 1.00 75.44 C ATOM 85 C LYS A 7 0.648 -12.886 -5.895 1.00 55.24 C ATOM 86 O LYS A 7 -0.147 -12.189 -6.526 1.00 43.30 O ATOM 87 CB LYS A 7 2.485 -11.300 -5.290 1.00 32.11 C ATOM 88 CG LYS A 7 3.969 -11.110 -5.028 1.00 32.24 C ATOM 89 CD LYS A 7 4.431 -11.919 -3.827 1.00 71.12 C ATOM 90 CE LYS A 7 5.654 -11.295 -3.172 1.00 73.51 C ATOM 91 NZ LYS A 7 6.804 -11.209 -4.114 1.00 11.32 N ATOM 0 H LYS A 7 2.203 -11.855 -7.924 1.00 11.43 H new ATOM 0 HA LYS A 7 2.668 -13.435 -5.461 1.00 75.44 H new ATOM 0 HB2 LYS A 7 2.126 -10.479 -5.911 1.00 32.11 H new ATOM 0 HB3 LYS A 7 1.947 -11.243 -4.344 1.00 32.11 H new ATOM 0 HG2 LYS A 7 4.536 -11.409 -5.909 1.00 32.24 H new ATOM 0 HG3 LYS A 7 4.177 -10.054 -4.858 1.00 32.24 H new ATOM 0 HD2 LYS A 7 3.622 -11.987 -3.100 1.00 71.12 H new ATOM 0 HD3 LYS A 7 4.664 -12.937 -4.140 1.00 71.12 H new ATOM 0 HE2 LYS A 7 5.404 -10.297 -2.812 1.00 73.51 H new ATOM 0 HE3 LYS A 7 5.941 -11.885 -2.302 1.00 73.51 H new ATOM 0 HZ1 LYS A 7 7.642 -10.857 -3.608 1.00 11.32 H new ATOM 0 HZ2 LYS A 7 7.005 -12.152 -4.503 1.00 11.32 H new ATOM 0 HZ3 LYS A 7 6.569 -10.557 -4.890 1.00 11.32 H new ATOM 105 N ALA A 8 0.266 -13.892 -5.115 1.00 42.31 N ATOM 106 CA ALA A 8 -1.139 -14.240 -4.950 1.00 75.22 C ATOM 107 C ALA A 8 -1.970 -13.015 -4.584 1.00 44.40 C ATOM 108 O ALA A 8 -1.495 -12.115 -3.889 1.00 61.35 O ATOM 109 CB ALA A 8 -1.295 -15.321 -3.890 1.00 45.14 C ATOM 0 H ALA A 8 0.911 -14.480 -4.587 1.00 42.31 H new ATOM 0 HA ALA A 8 -1.506 -14.624 -5.902 1.00 75.22 H new ATOM 0 HB1 ALA A 8 -2.350 -15.571 -3.778 1.00 45.14 H new ATOM 0 HB2 ALA A 8 -0.742 -16.210 -4.193 1.00 45.14 H new ATOM 0 HB3 ALA A 8 -0.905 -14.957 -2.939 1.00 45.14 H new ATOM 115 N CYS A 9 -3.211 -12.984 -5.056 1.00 35.41 N ATOM 116 CA CYS A 9 -4.108 -11.869 -4.779 1.00 51.45 C ATOM 117 C CYS A 9 -5.493 -12.125 -5.368 1.00 4.31 C ATOM 118 O CYS A 9 -5.750 -13.185 -5.937 1.00 10.34 O ATOM 119 CB CYS A 9 -3.532 -10.571 -5.349 1.00 41.22 C ATOM 120 SG CYS A 9 -2.917 -10.717 -7.058 1.00 33.22 S ATOM 0 H CYS A 9 -3.619 -13.719 -5.633 1.00 35.41 H new ATOM 0 HA CYS A 9 -4.204 -11.773 -3.698 1.00 51.45 H new ATOM 0 HB2 CYS A 9 -4.301 -9.799 -5.316 1.00 41.22 H new ATOM 0 HB3 CYS A 9 -2.716 -10.236 -4.708 1.00 41.22 H new ATOM 125 N ASN A 10 -6.380 -11.145 -5.226 1.00 60.45 N ATOM 126 CA ASN A 10 -7.738 -11.264 -5.744 1.00 35.45 C ATOM 127 C ASN A 10 -8.037 -10.155 -6.748 1.00 35.25 C ATOM 128 O ASN A 10 -7.624 -9.007 -6.583 1.00 71.24 O ATOM 129 CB ASN A 10 -8.749 -11.215 -4.596 1.00 73.00 C ATOM 130 CG ASN A 10 -8.745 -9.879 -3.879 1.00 12.21 C ATOM 131 OD1 ASN A 10 -7.782 -9.117 -3.968 1.00 53.11 O ATOM 132 ND2 ASN A 10 -9.825 -9.589 -3.162 1.00 40.35 N ATOM 0 H ASN A 10 -6.183 -10.261 -4.757 1.00 60.45 H new ATOM 0 HA ASN A 10 -7.823 -12.223 -6.254 1.00 35.45 H new ATOM 0 HB2 ASN A 10 -9.748 -11.412 -4.986 1.00 73.00 H new ATOM 0 HB3 ASN A 10 -8.523 -12.008 -3.883 1.00 73.00 H new ATOM 0 HD21 ASN A 10 -9.879 -8.705 -2.657 1.00 40.35 H new ATOM 0 HD22 ASN A 10 -10.600 -10.251 -3.117 1.00 40.35 H new ATOM 139 N PRO A 11 -8.774 -10.504 -7.813 1.00 21.21 N ATOM 140 CA PRO A 11 -9.146 -9.553 -8.864 1.00 50.30 C ATOM 141 C PRO A 11 -10.158 -8.520 -8.380 1.00 34.34 C ATOM 142 O PRO A 11 -10.182 -7.387 -8.860 1.00 71.30 O ATOM 143 CB PRO A 11 -9.765 -10.442 -9.945 1.00 31.31 C ATOM 144 CG PRO A 11 -10.259 -11.641 -9.212 1.00 33.25 C ATOM 145 CD PRO A 11 -9.300 -11.855 -8.073 1.00 55.40 C ATOM 0 HA PRO A 11 -8.290 -8.972 -9.209 1.00 50.30 H new ATOM 0 HB2 PRO A 11 -10.578 -9.931 -10.461 1.00 31.31 H new ATOM 0 HB3 PRO A 11 -9.030 -10.716 -10.702 1.00 31.31 H new ATOM 0 HG2 PRO A 11 -11.273 -11.483 -8.844 1.00 33.25 H new ATOM 0 HG3 PRO A 11 -10.289 -12.513 -9.866 1.00 33.25 H new ATOM 0 HD2 PRO A 11 -9.801 -12.267 -7.197 1.00 55.40 H new ATOM 0 HD3 PRO A 11 -8.505 -12.551 -8.342 1.00 55.40 H new ATOM 153 N SER A 12 -10.993 -8.919 -7.425 1.00 60.31 N ATOM 154 CA SER A 12 -12.010 -8.029 -6.878 1.00 31.11 C ATOM 155 C SER A 12 -11.368 -6.837 -6.176 1.00 44.51 C ATOM 156 O SER A 12 -11.933 -5.745 -6.141 1.00 51.44 O ATOM 157 CB SER A 12 -12.909 -8.788 -5.899 1.00 41.44 C ATOM 158 OG SER A 12 -13.723 -9.728 -6.579 1.00 23.14 O ATOM 0 H SER A 12 -10.985 -9.853 -7.015 1.00 60.31 H new ATOM 0 HA SER A 12 -12.616 -7.659 -7.705 1.00 31.11 H new ATOM 0 HB2 SER A 12 -12.295 -9.302 -5.160 1.00 41.44 H new ATOM 0 HB3 SER A 12 -13.538 -8.083 -5.356 1.00 41.44 H new ATOM 0 HG SER A 12 -14.287 -10.201 -5.932 1.00 23.14 H new ATOM 164 N ASN A 13 -10.181 -7.055 -5.618 1.00 35.23 N ATOM 165 CA ASN A 13 -9.461 -5.999 -4.916 1.00 21.44 C ATOM 166 C ASN A 13 -8.002 -5.949 -5.358 1.00 62.44 C ATOM 167 O ASN A 13 -7.099 -5.777 -4.539 1.00 53.51 O ATOM 168 CB ASN A 13 -9.539 -6.218 -3.403 1.00 74.34 C ATOM 169 CG ASN A 13 -9.486 -4.917 -2.627 1.00 45.42 C ATOM 170 OD1 ASN A 13 -9.506 -3.832 -3.210 1.00 21.22 O ATOM 171 ND2 ASN A 13 -9.416 -5.019 -1.305 1.00 40.30 N ATOM 0 H ASN A 13 -9.698 -7.953 -5.639 1.00 35.23 H new ATOM 0 HA ASN A 13 -9.931 -5.047 -5.164 1.00 21.44 H new ATOM 0 HB2 ASN A 13 -10.463 -6.744 -3.162 1.00 74.34 H new ATOM 0 HB3 ASN A 13 -8.716 -6.859 -3.089 1.00 74.34 H new ATOM 0 HD21 ASN A 13 -9.376 -4.177 -0.730 1.00 40.30 H new ATOM 0 HD22 ASN A 13 -9.402 -5.939 -0.864 1.00 40.30 H new ATOM 178 N ASP A 14 -7.779 -6.101 -6.659 1.00 64.21 N ATOM 179 CA ASP A 14 -6.429 -6.072 -7.212 1.00 15.30 C ATOM 180 C ASP A 14 -5.669 -4.843 -6.724 1.00 1.23 C ATOM 181 O ASP A 14 -6.191 -3.728 -6.749 1.00 65.41 O ATOM 182 CB ASP A 14 -6.481 -6.081 -8.741 1.00 14.35 C ATOM 183 CG ASP A 14 -5.192 -5.586 -9.367 1.00 15.55 C ATOM 184 OD1 ASP A 14 -4.110 -5.943 -8.856 1.00 52.53 O ATOM 185 OD2 ASP A 14 -5.266 -4.840 -10.366 1.00 60.32 O ATOM 0 H ASP A 14 -8.515 -6.245 -7.350 1.00 64.21 H new ATOM 0 HA ASP A 14 -5.903 -6.963 -6.869 1.00 15.30 H new ATOM 0 HB2 ASP A 14 -6.685 -7.094 -9.089 1.00 14.35 H new ATOM 0 HB3 ASP A 14 -7.308 -5.456 -9.077 1.00 14.35 H new ATOM 190 N GLN A 15 -4.434 -5.055 -6.279 1.00 75.11 N ATOM 191 CA GLN A 15 -3.603 -3.964 -5.783 1.00 74.43 C ATOM 192 C GLN A 15 -2.138 -4.190 -6.142 1.00 54.45 C ATOM 193 O GLN A 15 -1.240 -3.841 -5.376 1.00 43.44 O ATOM 194 CB GLN A 15 -3.754 -3.829 -4.267 1.00 51.21 C ATOM 195 CG GLN A 15 -5.037 -3.132 -3.843 1.00 60.11 C ATOM 196 CD GLN A 15 -4.954 -1.624 -3.978 1.00 74.44 C ATOM 197 OE1 GLN A 15 -4.011 -1.093 -4.565 1.00 54.14 O ATOM 198 NE2 GLN A 15 -5.944 -0.926 -3.435 1.00 12.14 N ATOM 0 H GLN A 15 -3.987 -5.972 -6.252 1.00 75.11 H new ATOM 0 HA GLN A 15 -3.936 -3.041 -6.258 1.00 74.43 H new ATOM 0 HB2 GLN A 15 -3.724 -4.822 -3.817 1.00 51.21 H new ATOM 0 HB3 GLN A 15 -2.902 -3.275 -3.873 1.00 51.21 H new ATOM 0 HG2 GLN A 15 -5.864 -3.502 -4.449 1.00 60.11 H new ATOM 0 HG3 GLN A 15 -5.260 -3.389 -2.807 1.00 60.11 H new ATOM 0 HE21 GLN A 15 -6.706 -1.408 -2.958 1.00 12.14 H new ATOM 0 HE22 GLN A 15 -5.943 0.092 -3.495 1.00 12.14 H new ATOM 207 N CYS A 16 -1.904 -4.775 -7.312 1.00 34.40 N ATOM 208 CA CYS A 16 -0.549 -5.049 -7.773 1.00 43.53 C ATOM 209 C CYS A 16 0.204 -3.750 -8.049 1.00 21.12 C ATOM 210 O CYS A 16 -0.377 -2.665 -8.022 1.00 0.31 O ATOM 211 CB CYS A 16 -0.582 -5.910 -9.037 1.00 44.14 C ATOM 212 SG CYS A 16 -1.441 -7.503 -8.830 1.00 3.34 S ATOM 0 H CYS A 16 -2.636 -5.069 -7.958 1.00 34.40 H new ATOM 0 HA CYS A 16 -0.027 -5.592 -6.985 1.00 43.53 H new ATOM 0 HB2 CYS A 16 -1.069 -5.348 -9.834 1.00 44.14 H new ATOM 0 HB3 CYS A 16 0.441 -6.101 -9.361 1.00 44.14 H new ATOM 217 N CYS A 17 1.501 -3.869 -8.314 1.00 33.31 N ATOM 218 CA CYS A 17 2.335 -2.707 -8.594 1.00 55.23 C ATOM 219 C CYS A 17 2.144 -2.235 -10.033 1.00 70.00 C ATOM 220 O CYS A 17 2.882 -2.636 -10.933 1.00 70.41 O ATOM 221 CB CYS A 17 3.807 -3.037 -8.345 1.00 64.43 C ATOM 222 SG CYS A 17 4.210 -3.370 -6.600 1.00 40.20 S ATOM 0 H CYS A 17 1.997 -4.760 -8.341 1.00 33.31 H new ATOM 0 HA CYS A 17 2.032 -1.903 -7.923 1.00 55.23 H new ATOM 0 HB2 CYS A 17 4.079 -3.907 -8.942 1.00 64.43 H new ATOM 0 HB3 CYS A 17 4.419 -2.206 -8.696 1.00 64.43 H new ATOM 227 N LYS A 18 1.149 -1.380 -10.242 1.00 52.14 N ATOM 228 CA LYS A 18 0.860 -0.851 -11.570 1.00 44.02 C ATOM 229 C LYS A 18 2.121 -0.284 -12.216 1.00 31.14 C ATOM 230 O LYS A 18 2.290 -0.350 -13.433 1.00 55.31 O ATOM 231 CB LYS A 18 -0.215 0.235 -11.487 1.00 31.52 C ATOM 232 CG LYS A 18 -1.580 -0.292 -11.079 1.00 11.23 C ATOM 233 CD LYS A 18 -2.251 -1.043 -12.216 1.00 71.03 C ATOM 234 CE LYS A 18 -2.785 -0.090 -13.275 1.00 34.32 C ATOM 235 NZ LYS A 18 -4.194 0.308 -13.002 1.00 51.12 N ATOM 0 H LYS A 18 0.528 -1.038 -9.508 1.00 52.14 H new ATOM 0 HA LYS A 18 0.493 -1.671 -12.188 1.00 44.02 H new ATOM 0 HB2 LYS A 18 0.101 0.994 -10.771 1.00 31.52 H new ATOM 0 HB3 LYS A 18 -0.299 0.726 -12.456 1.00 31.52 H new ATOM 0 HG2 LYS A 18 -1.474 -0.953 -10.219 1.00 11.23 H new ATOM 0 HG3 LYS A 18 -2.213 0.539 -10.767 1.00 11.23 H new ATOM 0 HD2 LYS A 18 -1.538 -1.731 -12.670 1.00 71.03 H new ATOM 0 HD3 LYS A 18 -3.069 -1.646 -11.822 1.00 71.03 H new ATOM 0 HE2 LYS A 18 -2.157 0.800 -13.313 1.00 34.32 H new ATOM 0 HE3 LYS A 18 -2.725 -0.565 -14.254 1.00 34.32 H new ATOM 0 HZ1 LYS A 18 -4.522 0.957 -13.745 1.00 51.12 H new ATOM 0 HZ2 LYS A 18 -4.798 -0.539 -12.991 1.00 51.12 H new ATOM 0 HZ3 LYS A 18 -4.248 0.784 -12.079 1.00 51.12 H new ATOM 249 N SER A 19 3.004 0.271 -11.392 1.00 12.05 N ATOM 250 CA SER A 19 4.248 0.851 -11.883 1.00 2.33 C ATOM 251 C SER A 19 5.026 -0.160 -12.719 1.00 43.11 C ATOM 252 O SER A 19 5.675 0.199 -13.702 1.00 74.21 O ATOM 253 CB SER A 19 5.108 1.332 -10.712 1.00 64.24 C ATOM 254 OG SER A 19 6.411 1.682 -11.147 1.00 30.00 O ATOM 0 H SER A 19 2.881 0.331 -10.381 1.00 12.05 H new ATOM 0 HA SER A 19 3.998 1.703 -12.515 1.00 2.33 H new ATOM 0 HB2 SER A 19 4.635 2.193 -10.239 1.00 64.24 H new ATOM 0 HB3 SER A 19 5.171 0.548 -9.957 1.00 64.24 H new ATOM 0 HG SER A 19 6.941 1.988 -10.381 1.00 30.00 H new ATOM 260 N SER A 20 4.957 -1.426 -12.321 1.00 34.21 N ATOM 261 CA SER A 20 5.657 -2.490 -13.030 1.00 60.34 C ATOM 262 C SER A 20 4.716 -3.216 -13.987 1.00 61.12 C ATOM 263 O SER A 20 4.960 -4.362 -14.367 1.00 53.41 O ATOM 264 CB SER A 20 6.259 -3.485 -12.036 1.00 35.20 C ATOM 265 OG SER A 20 7.674 -3.419 -12.041 1.00 40.13 O ATOM 0 H SER A 20 4.423 -1.740 -11.511 1.00 34.21 H new ATOM 0 HA SER A 20 6.460 -2.037 -13.611 1.00 60.34 H new ATOM 0 HB2 SER A 20 5.886 -3.274 -11.034 1.00 35.20 H new ATOM 0 HB3 SER A 20 5.938 -4.496 -12.289 1.00 35.20 H new ATOM 0 HG SER A 20 8.034 -4.063 -11.396 1.00 40.13 H new ATOM 271 N LYS A 21 3.639 -2.541 -14.374 1.00 0.25 N ATOM 272 CA LYS A 21 2.660 -3.118 -15.287 1.00 21.21 C ATOM 273 C LYS A 21 2.229 -4.504 -14.817 1.00 53.21 C ATOM 274 O LYS A 21 2.408 -5.495 -15.527 1.00 13.34 O ATOM 275 CB LYS A 21 3.240 -3.205 -16.700 1.00 61.05 C ATOM 276 CG LYS A 21 2.196 -3.073 -17.796 1.00 11.34 C ATOM 277 CD LYS A 21 1.459 -4.382 -18.025 1.00 0.45 C ATOM 278 CE LYS A 21 0.220 -4.484 -17.148 1.00 60.53 C ATOM 279 NZ LYS A 21 -1.024 -4.187 -17.910 1.00 54.11 N ATOM 0 H LYS A 21 3.422 -1.592 -14.069 1.00 0.25 H new ATOM 0 HA LYS A 21 1.784 -2.469 -15.299 1.00 21.21 H new ATOM 0 HB2 LYS A 21 3.987 -2.422 -16.826 1.00 61.05 H new ATOM 0 HB3 LYS A 21 3.756 -4.159 -16.814 1.00 61.05 H new ATOM 0 HG2 LYS A 21 1.482 -2.295 -17.528 1.00 11.34 H new ATOM 0 HG3 LYS A 21 2.677 -2.759 -18.722 1.00 11.34 H new ATOM 0 HD2 LYS A 21 1.172 -4.461 -19.073 1.00 0.45 H new ATOM 0 HD3 LYS A 21 2.126 -5.218 -17.814 1.00 0.45 H new ATOM 0 HE2 LYS A 21 0.156 -5.486 -16.725 1.00 60.53 H new ATOM 0 HE3 LYS A 21 0.308 -3.790 -16.312 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -1.846 -4.267 -17.278 1.00 54.11 H new ATOM 0 HZ2 LYS A 21 -0.974 -3.221 -18.293 1.00 54.11 H new ATOM 0 HZ3 LYS A 21 -1.122 -4.865 -18.692 1.00 54.11 H new ATOM 293 N LEU A 22 1.659 -4.566 -13.619 1.00 34.21 N ATOM 294 CA LEU A 22 1.200 -5.831 -13.055 1.00 13.22 C ATOM 295 C LEU A 22 -0.283 -5.764 -12.702 1.00 4.53 C ATOM 296 O LEU A 22 -0.766 -4.751 -12.196 1.00 2.43 O ATOM 297 CB LEU A 22 2.017 -6.183 -11.810 1.00 74.25 C ATOM 298 CG LEU A 22 3.532 -6.263 -12.002 1.00 55.24 C ATOM 299 CD1 LEU A 22 4.254 -5.745 -10.768 1.00 71.33 C ATOM 300 CD2 LEU A 22 3.956 -7.691 -12.311 1.00 73.31 C ATOM 0 H LEU A 22 1.503 -3.756 -13.019 1.00 34.21 H new ATOM 0 HA LEU A 22 1.341 -6.608 -13.806 1.00 13.22 H new ATOM 0 HB2 LEU A 22 1.807 -5.440 -11.040 1.00 74.25 H new ATOM 0 HB3 LEU A 22 1.668 -7.143 -11.430 1.00 74.25 H new ATOM 0 HG LEU A 22 3.806 -5.633 -12.849 1.00 55.24 H new ATOM 0 HD11 LEU A 22 5.331 -5.810 -10.923 1.00 71.33 H new ATOM 0 HD12 LEU A 22 3.974 -4.706 -10.592 1.00 71.33 H new ATOM 0 HD13 LEU A 22 3.975 -6.347 -9.903 1.00 71.33 H new ATOM 0 HD21 LEU A 22 5.037 -7.729 -12.445 1.00 73.31 H new ATOM 0 HD22 LEU A 22 3.669 -8.342 -11.485 1.00 73.31 H new ATOM 0 HD23 LEU A 22 3.466 -8.026 -13.225 1.00 73.31 H new ATOM 312 N VAL A 23 -1.000 -6.850 -12.970 1.00 64.31 N ATOM 313 CA VAL A 23 -2.426 -6.916 -12.678 1.00 35.23 C ATOM 314 C VAL A 23 -2.833 -8.319 -12.239 1.00 54.53 C ATOM 315 O VAL A 23 -2.412 -9.313 -12.831 1.00 54.24 O ATOM 316 CB VAL A 23 -3.269 -6.508 -13.900 1.00 54.34 C ATOM 317 CG1 VAL A 23 -4.754 -6.600 -13.581 1.00 23.30 C ATOM 318 CG2 VAL A 23 -2.900 -5.104 -14.357 1.00 33.25 C ATOM 0 H VAL A 23 -0.616 -7.697 -13.389 1.00 64.31 H new ATOM 0 HA VAL A 23 -2.615 -6.215 -11.865 1.00 35.23 H new ATOM 0 HB VAL A 23 -3.054 -7.200 -14.714 1.00 54.34 H new ATOM 0 HG11 VAL A 23 -5.333 -6.308 -14.457 1.00 23.30 H new ATOM 0 HG12 VAL A 23 -5.004 -7.625 -13.306 1.00 23.30 H new ATOM 0 HG13 VAL A 23 -4.990 -5.934 -12.751 1.00 23.30 H new ATOM 0 HG21 VAL A 23 -3.505 -4.832 -15.222 1.00 33.25 H new ATOM 0 HG22 VAL A 23 -3.085 -4.398 -13.548 1.00 33.25 H new ATOM 0 HG23 VAL A 23 -1.845 -5.076 -14.629 1.00 33.25 H new ATOM 328 N CYS A 24 -3.655 -8.392 -11.198 1.00 15.41 N ATOM 329 CA CYS A 24 -4.121 -9.672 -10.679 1.00 3.04 C ATOM 330 C CYS A 24 -5.184 -10.276 -11.592 1.00 44.31 C ATOM 331 O CYS A 24 -6.291 -9.750 -11.706 1.00 3.33 O ATOM 332 CB CYS A 24 -4.684 -9.499 -9.267 1.00 33.02 C ATOM 333 SG CYS A 24 -4.530 -10.980 -8.218 1.00 24.32 S ATOM 0 H CYS A 24 -4.013 -7.579 -10.697 1.00 15.41 H new ATOM 0 HA CYS A 24 -3.270 -10.352 -10.643 1.00 3.04 H new ATOM 0 HB2 CYS A 24 -4.171 -8.669 -8.782 1.00 33.02 H new ATOM 0 HB3 CYS A 24 -5.737 -9.225 -9.338 1.00 33.02 H new ATOM 338 N SER A 25 -4.839 -11.383 -12.241 1.00 25.20 N ATOM 339 CA SER A 25 -5.761 -12.057 -13.147 1.00 70.12 C ATOM 340 C SER A 25 -6.835 -12.810 -12.368 1.00 52.21 C ATOM 341 O SER A 25 -6.601 -13.267 -11.249 1.00 45.13 O ATOM 342 CB SER A 25 -5.001 -13.025 -14.055 1.00 62.45 C ATOM 343 OG SER A 25 -5.649 -13.165 -15.308 1.00 43.21 O ATOM 0 H SER A 25 -3.927 -11.832 -12.156 1.00 25.20 H new ATOM 0 HA SER A 25 -6.247 -11.299 -13.762 1.00 70.12 H new ATOM 0 HB2 SER A 25 -3.984 -12.664 -14.207 1.00 62.45 H new ATOM 0 HB3 SER A 25 -4.925 -13.999 -13.571 1.00 62.45 H new ATOM 0 HG SER A 25 -5.143 -13.787 -15.870 1.00 43.21 H new ATOM 349 N ARG A 26 -8.015 -12.934 -12.968 1.00 65.40 N ATOM 350 CA ARG A 26 -9.126 -13.630 -12.331 1.00 71.21 C ATOM 351 C ARG A 26 -8.941 -15.142 -12.415 1.00 61.54 C ATOM 352 O ARG A 26 -9.440 -15.888 -11.573 1.00 32.25 O ATOM 353 CB ARG A 26 -10.449 -13.230 -12.987 1.00 70.30 C ATOM 354 CG ARG A 26 -10.765 -11.749 -12.866 1.00 55.40 C ATOM 355 CD ARG A 26 -11.675 -11.279 -13.991 1.00 65.52 C ATOM 356 NE ARG A 26 -10.987 -11.263 -15.280 1.00 31.44 N ATOM 357 CZ ARG A 26 -11.464 -10.654 -16.359 1.00 61.14 C ATOM 358 NH1 ARG A 26 -12.624 -10.014 -16.306 1.00 2.03 N ATOM 359 NH2 ARG A 26 -10.780 -10.684 -17.496 1.00 2.20 N ATOM 0 H ARG A 26 -8.226 -12.562 -13.894 1.00 65.40 H new ATOM 0 HA ARG A 26 -9.147 -13.342 -11.280 1.00 71.21 H new ATOM 0 HB2 ARG A 26 -10.418 -13.501 -14.042 1.00 70.30 H new ATOM 0 HB3 ARG A 26 -11.258 -13.804 -12.534 1.00 70.30 H new ATOM 0 HG2 ARG A 26 -11.242 -11.555 -11.905 1.00 55.40 H new ATOM 0 HG3 ARG A 26 -9.838 -11.176 -12.883 1.00 55.40 H new ATOM 0 HD2 ARG A 26 -12.544 -11.934 -14.052 1.00 65.52 H new ATOM 0 HD3 ARG A 26 -12.045 -10.279 -13.765 1.00 65.52 H new ATOM 0 HE ARG A 26 -10.092 -11.746 -15.355 1.00 31.44 H new ATOM 0 HH11 ARG A 26 -13.153 -9.988 -15.434 1.00 2.03 H new ATOM 0 HH12 ARG A 26 -12.987 -9.547 -17.137 1.00 2.03 H new ATOM 0 HH21 ARG A 26 -9.887 -11.175 -17.541 1.00 2.20 H new ATOM 0 HH22 ARG A 26 -11.147 -10.216 -18.325 1.00 2.20 H new ATOM 373 N LYS A 27 -8.220 -15.589 -13.438 1.00 51.14 N ATOM 374 CA LYS A 27 -7.967 -17.011 -13.634 1.00 34.50 C ATOM 375 C LYS A 27 -6.687 -17.439 -12.924 1.00 64.14 C ATOM 376 O LYS A 27 -6.621 -18.519 -12.335 1.00 52.33 O ATOM 377 CB LYS A 27 -7.867 -17.332 -15.127 1.00 33.20 C ATOM 378 CG LYS A 27 -8.137 -18.791 -15.455 1.00 40.52 C ATOM 379 CD LYS A 27 -9.603 -19.142 -15.267 1.00 72.54 C ATOM 380 CE LYS A 27 -9.910 -20.542 -15.778 1.00 12.02 C ATOM 381 NZ LYS A 27 -11.068 -21.150 -15.066 1.00 73.31 N ATOM 0 H LYS A 27 -7.800 -14.985 -14.145 1.00 51.14 H new ATOM 0 HA LYS A 27 -8.802 -17.565 -13.205 1.00 34.50 H new ATOM 0 HB2 LYS A 27 -8.576 -16.709 -15.672 1.00 33.20 H new ATOM 0 HB3 LYS A 27 -6.871 -17.067 -15.481 1.00 33.20 H new ATOM 0 HG2 LYS A 27 -7.842 -18.994 -16.485 1.00 40.52 H new ATOM 0 HG3 LYS A 27 -7.525 -19.428 -14.817 1.00 40.52 H new ATOM 0 HD2 LYS A 27 -9.862 -19.074 -14.210 1.00 72.54 H new ATOM 0 HD3 LYS A 27 -10.223 -18.417 -15.794 1.00 72.54 H new ATOM 0 HE2 LYS A 27 -10.122 -20.500 -16.846 1.00 12.02 H new ATOM 0 HE3 LYS A 27 -9.032 -21.176 -15.651 1.00 12.02 H new ATOM 0 HZ1 LYS A 27 -11.246 -22.103 -15.443 1.00 73.31 H new ATOM 0 HZ2 LYS A 27 -10.856 -21.213 -14.050 1.00 73.31 H new ATOM 0 HZ3 LYS A 27 -11.912 -20.559 -15.208 1.00 73.31 H new ATOM 395 N THR A 28 -5.669 -16.585 -12.983 1.00 74.10 N ATOM 396 CA THR A 28 -4.391 -16.874 -12.346 1.00 61.40 C ATOM 397 C THR A 28 -4.409 -16.482 -10.873 1.00 51.32 C ATOM 398 O THR A 28 -3.741 -17.103 -10.047 1.00 62.30 O ATOM 399 CB THR A 28 -3.234 -16.138 -13.048 1.00 32.02 C ATOM 400 OG1 THR A 28 -3.098 -14.817 -12.513 1.00 13.24 O ATOM 401 CG2 THR A 28 -3.473 -16.061 -14.548 1.00 50.22 C ATOM 0 H THR A 28 -5.706 -15.687 -13.466 1.00 74.10 H new ATOM 0 HA THR A 28 -4.232 -17.949 -12.431 1.00 61.40 H new ATOM 0 HB THR A 28 -2.316 -16.698 -12.871 1.00 32.02 H new ATOM 0 HG1 THR A 28 -2.286 -14.767 -11.967 1.00 13.24 H new ATOM 0 HG21 THR A 28 -2.643 -15.537 -15.022 1.00 50.22 H new ATOM 0 HG22 THR A 28 -3.547 -17.069 -14.957 1.00 50.22 H new ATOM 0 HG23 THR A 28 -4.400 -15.522 -14.741 1.00 50.22 H new ATOM 409 N ARG A 29 -5.178 -15.447 -10.551 1.00 34.00 N ATOM 410 CA ARG A 29 -5.283 -14.971 -9.177 1.00 21.32 C ATOM 411 C ARG A 29 -3.926 -14.505 -8.658 1.00 43.34 C ATOM 412 O ARG A 29 -3.631 -14.621 -7.469 1.00 34.02 O ATOM 413 CB ARG A 29 -5.834 -16.076 -8.273 1.00 2.32 C ATOM 414 CG ARG A 29 -7.340 -16.253 -8.376 1.00 41.51 C ATOM 415 CD ARG A 29 -7.902 -16.964 -7.155 1.00 53.42 C ATOM 416 NE ARG A 29 -8.250 -16.028 -6.089 1.00 21.32 N ATOM 417 CZ ARG A 29 -9.321 -15.243 -6.120 1.00 61.11 C ATOM 418 NH1 ARG A 29 -10.145 -15.281 -7.158 1.00 43.03 N ATOM 419 NH2 ARG A 29 -9.570 -14.418 -5.111 1.00 70.21 N ATOM 0 H ARG A 29 -5.738 -14.922 -11.223 1.00 34.00 H new ATOM 0 HA ARG A 29 -5.969 -14.124 -9.164 1.00 21.32 H new ATOM 0 HB2 ARG A 29 -5.348 -17.018 -8.527 1.00 2.32 H new ATOM 0 HB3 ARG A 29 -5.573 -15.852 -7.239 1.00 2.32 H new ATOM 0 HG2 ARG A 29 -7.816 -15.278 -8.482 1.00 41.51 H new ATOM 0 HG3 ARG A 29 -7.580 -16.824 -9.273 1.00 41.51 H new ATOM 0 HD2 ARG A 29 -8.787 -17.532 -7.442 1.00 53.42 H new ATOM 0 HD3 ARG A 29 -7.169 -17.681 -6.784 1.00 53.42 H new ATOM 0 HE ARG A 29 -7.637 -15.974 -5.276 1.00 21.32 H new ATOM 0 HH11 ARG A 29 -9.957 -15.914 -7.935 1.00 43.03 H new ATOM 0 HH12 ARG A 29 -10.967 -14.677 -7.179 1.00 43.03 H new ATOM 0 HH21 ARG A 29 -8.939 -14.386 -4.311 1.00 70.21 H new ATOM 0 HH22 ARG A 29 -10.393 -13.816 -5.136 1.00 70.21 H new ATOM 433 N TRP A 30 -3.104 -13.978 -9.559 1.00 11.53 N ATOM 434 CA TRP A 30 -1.778 -13.494 -9.192 1.00 42.12 C ATOM 435 C TRP A 30 -1.311 -12.406 -10.152 1.00 44.44 C ATOM 436 O TRP A 30 -1.687 -12.395 -11.325 1.00 11.32 O ATOM 437 CB TRP A 30 -0.775 -14.649 -9.184 1.00 73.14 C ATOM 438 CG TRP A 30 -0.312 -15.043 -10.554 1.00 74.23 C ATOM 439 CD1 TRP A 30 0.350 -14.257 -11.453 1.00 52.24 C ATOM 440 CD2 TRP A 30 -0.479 -16.320 -11.181 1.00 0.31 C ATOM 441 NE1 TRP A 30 0.605 -14.968 -12.601 1.00 51.33 N ATOM 442 CE2 TRP A 30 0.107 -16.236 -12.459 1.00 44.00 C ATOM 443 CE3 TRP A 30 -1.064 -17.526 -10.786 1.00 52.42 C ATOM 444 CZ2 TRP A 30 0.123 -17.312 -13.342 1.00 72.05 C ATOM 445 CZ3 TRP A 30 -1.048 -18.593 -11.664 1.00 54.53 C ATOM 446 CH2 TRP A 30 -0.458 -18.481 -12.930 1.00 4.40 C ATOM 0 H TRP A 30 -3.332 -13.875 -10.548 1.00 11.53 H new ATOM 0 HA TRP A 30 -1.838 -13.068 -8.191 1.00 42.12 H new ATOM 0 HB2 TRP A 30 0.090 -14.366 -8.584 1.00 73.14 H new ATOM 0 HB3 TRP A 30 -1.230 -15.513 -8.700 1.00 73.14 H new ATOM 0 HD1 TRP A 30 0.632 -13.228 -11.286 1.00 52.24 H new ATOM 0 HE1 TRP A 30 1.087 -14.610 -13.425 1.00 51.33 H new ATOM 0 HE3 TRP A 30 -1.520 -17.622 -9.812 1.00 52.42 H new ATOM 0 HZ2 TRP A 30 0.578 -17.227 -14.318 1.00 72.05 H new ATOM 0 HZ3 TRP A 30 -1.498 -19.529 -11.369 1.00 54.53 H new ATOM 0 HH2 TRP A 30 -0.462 -19.333 -13.593 1.00 4.40 H new ATOM 457 N CYS A 31 -0.488 -11.491 -9.649 1.00 32.41 N ATOM 458 CA CYS A 31 0.031 -10.398 -10.462 1.00 34.11 C ATOM 459 C CYS A 31 0.909 -10.929 -11.591 1.00 74.34 C ATOM 460 O CYS A 31 1.989 -11.469 -11.352 1.00 2.40 O ATOM 461 CB CYS A 31 0.831 -9.425 -9.594 1.00 55.52 C ATOM 462 SG CYS A 31 -0.077 -8.805 -8.142 1.00 14.25 S ATOM 0 H CYS A 31 -0.166 -11.485 -8.681 1.00 32.41 H new ATOM 0 HA CYS A 31 -0.816 -9.871 -10.901 1.00 34.11 H new ATOM 0 HB2 CYS A 31 1.741 -9.921 -9.256 1.00 55.52 H new ATOM 0 HB3 CYS A 31 1.138 -8.577 -10.206 1.00 55.52 H new ATOM 467 N LYS A 32 0.437 -10.773 -12.824 1.00 13.15 N ATOM 468 CA LYS A 32 1.178 -11.234 -13.991 1.00 74.45 C ATOM 469 C LYS A 32 1.798 -10.060 -14.741 1.00 5.11 C ATOM 470 O LYS A 32 1.258 -8.954 -14.737 1.00 51.04 O ATOM 471 CB LYS A 32 0.257 -12.021 -14.927 1.00 53.32 C ATOM 472 CG LYS A 32 -0.683 -11.143 -15.735 1.00 13.41 C ATOM 473 CD LYS A 32 -1.904 -11.916 -16.204 1.00 61.32 C ATOM 474 CE LYS A 32 -2.415 -11.395 -17.539 1.00 21.23 C ATOM 475 NZ LYS A 32 -1.621 -11.925 -18.682 1.00 0.12 N ATOM 0 H LYS A 32 -0.456 -10.330 -13.040 1.00 13.15 H new ATOM 0 HA LYS A 32 1.980 -11.886 -13.646 1.00 74.45 H new ATOM 0 HB2 LYS A 32 0.867 -12.612 -15.611 1.00 53.32 H new ATOM 0 HB3 LYS A 32 -0.332 -12.723 -14.337 1.00 53.32 H new ATOM 0 HG2 LYS A 32 -1.000 -10.294 -15.129 1.00 13.41 H new ATOM 0 HG3 LYS A 32 -0.153 -10.739 -16.598 1.00 13.41 H new ATOM 0 HD2 LYS A 32 -1.653 -12.973 -16.297 1.00 61.32 H new ATOM 0 HD3 LYS A 32 -2.693 -11.840 -15.456 1.00 61.32 H new ATOM 0 HE2 LYS A 32 -3.461 -11.676 -17.662 1.00 21.23 H new ATOM 0 HE3 LYS A 32 -2.375 -10.306 -17.543 1.00 21.23 H new ATOM 0 HZ1 LYS A 32 -2.001 -11.547 -19.573 1.00 0.12 H new ATOM 0 HZ2 LYS A 32 -0.627 -11.636 -18.578 1.00 0.12 H new ATOM 0 HZ3 LYS A 32 -1.680 -12.963 -18.694 1.00 0.12 H new ATOM 489 N TRP A 33 2.934 -10.308 -15.383 1.00 3.11 N ATOM 490 CA TRP A 33 3.627 -9.270 -16.138 1.00 64.42 C ATOM 491 C TRP A 33 3.108 -9.201 -17.570 1.00 2.40 C ATOM 492 O TRP A 33 3.342 -10.107 -18.369 1.00 23.14 O ATOM 493 CB TRP A 33 5.134 -9.533 -16.141 1.00 61.42 C ATOM 494 CG TRP A 33 5.956 -8.282 -16.209 1.00 15.40 C ATOM 495 CD1 TRP A 33 5.545 -7.055 -16.646 1.00 40.33 C ATOM 496 CD2 TRP A 33 7.328 -8.136 -15.829 1.00 43.24 C ATOM 497 NE1 TRP A 33 6.580 -6.155 -16.561 1.00 41.15 N ATOM 498 CE2 TRP A 33 7.685 -6.793 -16.062 1.00 74.15 C ATOM 499 CE3 TRP A 33 8.290 -9.008 -15.313 1.00 65.03 C ATOM 500 CZ2 TRP A 33 8.962 -6.305 -15.798 1.00 73.50 C ATOM 501 CZ3 TRP A 33 9.558 -8.523 -15.052 1.00 15.43 C ATOM 502 CH2 TRP A 33 9.884 -7.182 -15.293 1.00 51.54 C ATOM 0 H TRP A 33 3.395 -11.218 -15.396 1.00 3.11 H new ATOM 0 HA TRP A 33 3.433 -8.313 -15.654 1.00 64.42 H new ATOM 0 HB2 TRP A 33 5.401 -10.086 -15.240 1.00 61.42 H new ATOM 0 HB3 TRP A 33 5.383 -10.169 -16.991 1.00 61.42 H new ATOM 0 HD1 TRP A 33 4.553 -6.826 -17.005 1.00 40.33 H new ATOM 0 HE1 TRP A 33 6.533 -5.171 -16.826 1.00 41.15 H new ATOM 0 HE3 TRP A 33 8.047 -10.043 -15.121 1.00 65.03 H new ATOM 0 HZ2 TRP A 33 9.216 -5.272 -15.985 1.00 73.50 H new ATOM 0 HZ3 TRP A 33 10.310 -9.189 -14.656 1.00 15.43 H new ATOM 0 HH2 TRP A 33 10.883 -6.833 -15.076 1.00 51.54 H new ATOM 513 N GLN A 34 2.403 -8.119 -17.887 1.00 61.53 N ATOM 514 CA GLN A 34 1.851 -7.933 -19.224 1.00 32.42 C ATOM 515 C GLN A 34 2.757 -7.043 -20.068 1.00 60.42 C ATOM 516 O GLN A 34 3.312 -6.061 -19.575 1.00 64.21 O ATOM 517 CB GLN A 34 0.451 -7.322 -19.140 1.00 20.43 C ATOM 518 CG GLN A 34 -0.666 -8.323 -19.388 1.00 64.45 C ATOM 519 CD GLN A 34 -0.945 -8.531 -20.864 1.00 15.11 C ATOM 520 OE1 GLN A 34 -0.253 -9.294 -21.538 1.00 20.34 O ATOM 521 NE2 GLN A 34 -1.965 -7.851 -21.375 1.00 11.33 N ATOM 0 H GLN A 34 2.201 -7.359 -17.237 1.00 61.53 H new ATOM 0 HA GLN A 34 1.785 -8.910 -19.702 1.00 32.42 H new ATOM 0 HB2 GLN A 34 0.316 -6.877 -18.154 1.00 20.43 H new ATOM 0 HB3 GLN A 34 0.372 -6.514 -19.868 1.00 20.43 H new ATOM 0 HG2 GLN A 34 -0.401 -9.278 -18.934 1.00 64.45 H new ATOM 0 HG3 GLN A 34 -1.575 -7.977 -18.895 1.00 64.45 H new ATOM 0 HE21 GLN A 34 -2.513 -7.229 -20.780 1.00 11.33 H new ATOM 0 HE22 GLN A 34 -2.201 -7.951 -22.362 1.00 11.33 H new ATOM 530 N ILE A 35 2.902 -7.394 -21.342 1.00 10.24 N ATOM 531 CA ILE A 35 3.740 -6.626 -22.254 1.00 23.10 C ATOM 532 C ILE A 35 3.253 -5.186 -22.368 1.00 1.43 C ATOM 533 O ILE A 35 3.931 -4.254 -21.935 1.00 44.53 O ATOM 534 CB ILE A 35 3.770 -7.258 -23.658 1.00 22.30 C ATOM 535 CG1 ILE A 35 4.687 -6.456 -24.583 1.00 43.21 C ATOM 536 CG2 ILE A 35 2.364 -7.336 -24.234 1.00 42.20 C ATOM 537 CD1 ILE A 35 6.113 -6.359 -24.086 1.00 34.32 C ATOM 0 H ILE A 35 2.450 -8.205 -21.765 1.00 10.24 H new ATOM 0 HA ILE A 35 4.748 -6.634 -21.839 1.00 23.10 H new ATOM 0 HB ILE A 35 4.165 -8.271 -23.576 1.00 22.30 H new ATOM 0 HG12 ILE A 35 4.686 -6.917 -25.571 1.00 43.21 H new ATOM 0 HG13 ILE A 35 4.282 -5.451 -24.700 1.00 43.21 H new ATOM 0 HG21 ILE A 35 2.402 -7.785 -25.227 1.00 42.20 H new ATOM 0 HG22 ILE A 35 1.738 -7.946 -23.583 1.00 42.20 H new ATOM 0 HG23 ILE A 35 1.944 -6.333 -24.305 1.00 42.20 H new ATOM 0 HD11 ILE A 35 6.705 -5.777 -24.792 1.00 34.32 H new ATOM 0 HD12 ILE A 35 6.126 -5.871 -23.112 1.00 34.32 H new ATOM 0 HD13 ILE A 35 6.536 -7.360 -23.996 1.00 34.32 H new