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 Set 1.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 151:sc= -0.0613 (180deg=-1.02) USER MOD Single : A 10 ASN : amide:sc= -0.377 K(o=-0.38,f=-7.1!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc=-0.00258 X(o=-0.0026,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 108:sc= -0.187 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 2.187 -1.724 -2.971 1.00 13.25 N ATOM 9 CA CYS A 2 1.622 -2.545 -4.034 1.00 62.42 C ATOM 10 C CYS A 2 2.158 -3.972 -3.962 1.00 31.53 C ATOM 11 O CYS A 2 3.132 -4.247 -3.259 1.00 53.01 O ATOM 12 CB CYS A 2 1.942 -1.938 -5.401 1.00 45.43 C ATOM 13 SG CYS A 2 3.717 -1.642 -5.686 1.00 43.11 S ATOM 0 HA CYS A 2 0.541 -2.574 -3.901 1.00 62.42 H new ATOM 0 HB2 CYS A 2 1.566 -2.603 -6.179 1.00 45.43 H new ATOM 0 HB3 CYS A 2 1.406 -0.994 -5.502 1.00 45.43 H new ATOM 18 N LEU A 3 1.516 -4.877 -4.693 1.00 31.15 N ATOM 19 CA LEU A 3 1.927 -6.277 -4.712 1.00 43.42 C ATOM 20 C LEU A 3 2.928 -6.534 -5.834 1.00 72.43 C ATOM 21 O LEU A 3 2.679 -6.198 -6.991 1.00 40.51 O ATOM 22 CB LEU A 3 0.708 -7.185 -4.882 1.00 1.31 C ATOM 23 CG LEU A 3 -0.436 -6.964 -3.892 1.00 54.32 C ATOM 24 CD1 LEU A 3 -1.753 -7.444 -4.483 1.00 20.13 C ATOM 25 CD2 LEU A 3 -0.149 -7.674 -2.577 1.00 41.33 C ATOM 0 H LEU A 3 0.709 -4.667 -5.280 1.00 31.15 H new ATOM 0 HA LEU A 3 2.409 -6.502 -3.761 1.00 43.42 H new ATOM 0 HB2 LEU A 3 0.319 -7.052 -5.892 1.00 1.31 H new ATOM 0 HB3 LEU A 3 1.037 -8.221 -4.801 1.00 1.31 H new ATOM 0 HG LEU A 3 -0.518 -5.895 -3.694 1.00 54.32 H new ATOM 0 HD11 LEU A 3 -2.556 -7.279 -3.765 1.00 20.13 H new ATOM 0 HD12 LEU A 3 -1.965 -6.890 -5.398 1.00 20.13 H new ATOM 0 HD13 LEU A 3 -1.683 -8.508 -4.711 1.00 20.13 H new ATOM 0 HD21 LEU A 3 -0.974 -7.505 -1.885 1.00 41.33 H new ATOM 0 HD22 LEU A 3 -0.039 -8.743 -2.757 1.00 41.33 H new ATOM 0 HD23 LEU A 3 0.772 -7.282 -2.146 1.00 41.33 H new ATOM 37 N GLY A 4 4.060 -7.137 -5.484 1.00 4.50 N ATOM 38 CA GLY A 4 5.080 -7.431 -6.473 1.00 65.42 C ATOM 39 C GLY A 4 4.576 -8.348 -7.570 1.00 44.13 C ATOM 40 O GLY A 4 3.377 -8.610 -7.667 1.00 22.45 O ATOM 0 H GLY A 4 4.289 -7.427 -4.533 1.00 4.50 H new ATOM 0 HA2 GLY A 4 5.432 -6.499 -6.916 1.00 65.42 H new ATOM 0 HA3 GLY A 4 5.936 -7.894 -5.981 1.00 65.42 H new ATOM 44 N ILE A 5 5.493 -8.834 -8.400 1.00 70.32 N ATOM 45 CA ILE A 5 5.134 -9.726 -9.496 1.00 42.11 C ATOM 46 C ILE A 5 4.989 -11.164 -9.010 1.00 11.22 C ATOM 47 O ILE A 5 5.687 -11.593 -8.091 1.00 71.41 O ATOM 48 CB ILE A 5 6.181 -9.681 -10.624 1.00 45.25 C ATOM 49 CG1 ILE A 5 5.736 -10.554 -11.799 1.00 33.42 C ATOM 50 CG2 ILE A 5 7.538 -10.133 -10.106 1.00 4.10 C ATOM 51 CD1 ILE A 5 6.651 -10.465 -13.000 1.00 22.53 C ATOM 0 H ILE A 5 6.489 -8.625 -8.335 1.00 70.32 H new ATOM 0 HA ILE A 5 4.177 -9.378 -9.885 1.00 42.11 H new ATOM 0 HB ILE A 5 6.271 -8.653 -10.974 1.00 45.25 H new ATOM 0 HG12 ILE A 5 5.682 -11.592 -11.470 1.00 33.42 H new ATOM 0 HG13 ILE A 5 4.729 -10.262 -12.097 1.00 33.42 H new ATOM 0 HG21 ILE A 5 8.267 -10.096 -10.915 1.00 4.10 H new ATOM 0 HG22 ILE A 5 7.857 -9.474 -9.299 1.00 4.10 H new ATOM 0 HG23 ILE A 5 7.463 -11.154 -9.732 1.00 4.10 H new ATOM 0 HD11 ILE A 5 6.273 -11.110 -13.794 1.00 22.53 H new ATOM 0 HD12 ILE A 5 6.686 -9.435 -13.355 1.00 22.53 H new ATOM 0 HD13 ILE A 5 7.654 -10.786 -12.718 1.00 22.53 H new ATOM 63 N PHE A 6 4.079 -11.904 -9.633 1.00 74.45 N ATOM 64 CA PHE A 6 3.842 -13.295 -9.265 1.00 72.32 C ATOM 65 C PHE A 6 3.462 -13.411 -7.792 1.00 1.32 C ATOM 66 O PHE A 6 3.934 -14.301 -7.085 1.00 23.23 O ATOM 67 CB PHE A 6 5.086 -14.140 -9.551 1.00 14.54 C ATOM 68 CG PHE A 6 5.222 -14.537 -10.993 1.00 5.43 C ATOM 69 CD1 PHE A 6 4.234 -15.279 -11.617 1.00 74.15 C ATOM 70 CD2 PHE A 6 6.341 -14.168 -11.723 1.00 55.23 C ATOM 71 CE1 PHE A 6 4.356 -15.646 -12.945 1.00 2.15 C ATOM 72 CE2 PHE A 6 6.469 -14.531 -13.051 1.00 35.24 C ATOM 73 CZ PHE A 6 5.476 -15.272 -13.662 1.00 32.34 C ATOM 0 H PHE A 6 3.493 -11.564 -10.395 1.00 74.45 H new ATOM 0 HA PHE A 6 3.013 -13.667 -9.866 1.00 72.32 H new ATOM 0 HB2 PHE A 6 5.972 -13.581 -9.251 1.00 14.54 H new ATOM 0 HB3 PHE A 6 5.054 -15.039 -8.936 1.00 14.54 H new ATOM 0 HD1 PHE A 6 3.357 -15.575 -11.060 1.00 74.15 H new ATOM 0 HD2 PHE A 6 7.121 -13.591 -11.249 1.00 55.23 H new ATOM 0 HE1 PHE A 6 3.577 -16.224 -13.420 1.00 2.15 H new ATOM 0 HE2 PHE A 6 7.344 -14.236 -13.610 1.00 35.24 H new ATOM 0 HZ PHE A 6 5.575 -15.558 -14.699 1.00 32.34 H new ATOM 83 N LYS A 7 2.606 -12.503 -7.335 1.00 20.22 N ATOM 84 CA LYS A 7 2.161 -12.501 -5.946 1.00 72.34 C ATOM 85 C LYS A 7 0.656 -12.731 -5.857 1.00 75.34 C ATOM 86 O LYS A 7 -0.128 -12.029 -6.495 1.00 41.33 O ATOM 87 CB LYS A 7 2.526 -11.176 -5.274 1.00 54.21 C ATOM 88 CG LYS A 7 3.977 -11.097 -4.832 1.00 53.14 C ATOM 89 CD LYS A 7 4.248 -12.003 -3.643 1.00 15.42 C ATOM 90 CE LYS A 7 4.018 -11.277 -2.326 1.00 43.40 C ATOM 91 NZ LYS A 7 2.597 -11.356 -1.889 1.00 51.21 N ATOM 0 H LYS A 7 2.206 -11.759 -7.907 1.00 20.22 H new ATOM 0 HA LYS A 7 2.667 -13.315 -5.427 1.00 72.34 H new ATOM 0 HB2 LYS A 7 2.321 -10.359 -5.966 1.00 54.21 H new ATOM 0 HB3 LYS A 7 1.882 -11.029 -4.407 1.00 54.21 H new ATOM 0 HG2 LYS A 7 4.627 -11.379 -5.661 1.00 53.14 H new ATOM 0 HG3 LYS A 7 4.223 -10.068 -4.570 1.00 53.14 H new ATOM 0 HD2 LYS A 7 3.600 -12.878 -3.696 1.00 15.42 H new ATOM 0 HD3 LYS A 7 5.275 -12.364 -3.686 1.00 15.42 H new ATOM 0 HE2 LYS A 7 4.659 -11.708 -1.557 1.00 43.40 H new ATOM 0 HE3 LYS A 7 4.307 -10.232 -2.432 1.00 43.40 H new ATOM 0 HZ1 LYS A 7 2.550 -11.316 -0.851 1.00 51.21 H new ATOM 0 HZ2 LYS A 7 2.065 -10.558 -2.291 1.00 51.21 H new ATOM 0 HZ3 LYS A 7 2.181 -12.250 -2.220 1.00 51.21 H new ATOM 105 N ALA A 8 0.258 -13.718 -5.061 1.00 64.51 N ATOM 106 CA ALA A 8 -1.153 -14.038 -4.886 1.00 61.12 C ATOM 107 C ALA A 8 -1.958 -12.793 -4.529 1.00 25.05 C ATOM 108 O ALA A 8 -1.459 -11.892 -3.854 1.00 0.24 O ATOM 109 CB ALA A 8 -1.324 -15.105 -3.815 1.00 3.11 C ATOM 0 H ALA A 8 0.894 -14.310 -4.527 1.00 64.51 H new ATOM 0 HA ALA A 8 -1.532 -14.425 -5.832 1.00 61.12 H new ATOM 0 HB1 ALA A 8 -2.383 -15.334 -3.695 1.00 3.11 H new ATOM 0 HB2 ALA A 8 -0.789 -16.007 -4.112 1.00 3.11 H new ATOM 0 HB3 ALA A 8 -0.923 -14.739 -2.870 1.00 3.11 H new ATOM 115 N CYS A 9 -3.204 -12.749 -4.986 1.00 14.44 N ATOM 116 CA CYS A 9 -4.079 -11.614 -4.715 1.00 45.42 C ATOM 117 C CYS A 9 -5.475 -11.856 -5.281 1.00 10.33 C ATOM 118 O CYS A 9 -5.757 -12.919 -5.832 1.00 1.23 O ATOM 119 CB CYS A 9 -3.489 -10.335 -5.314 1.00 3.05 C ATOM 120 SG CYS A 9 -2.892 -10.521 -7.025 1.00 32.23 S ATOM 0 H CYS A 9 -3.632 -13.486 -5.546 1.00 14.44 H new ATOM 0 HA CYS A 9 -4.159 -11.499 -3.634 1.00 45.42 H new ATOM 0 HB2 CYS A 9 -4.246 -9.552 -5.288 1.00 3.05 H new ATOM 0 HB3 CYS A 9 -2.663 -10.000 -4.687 1.00 3.05 H new ATOM 125 N ASN A 10 -6.345 -10.861 -5.140 1.00 11.22 N ATOM 126 CA ASN A 10 -7.712 -10.965 -5.636 1.00 74.31 C ATOM 127 C ASN A 10 -7.988 -9.906 -6.699 1.00 42.01 C ATOM 128 O ASN A 10 -7.566 -8.755 -6.588 1.00 3.23 O ATOM 129 CB ASN A 10 -8.708 -10.818 -4.484 1.00 30.23 C ATOM 130 CG ASN A 10 -8.635 -9.453 -3.827 1.00 72.04 C ATOM 131 OD1 ASN A 10 -7.642 -8.738 -3.964 1.00 71.50 O ATOM 132 ND2 ASN A 10 -9.690 -9.085 -3.110 1.00 11.32 N ATOM 0 H ASN A 10 -6.127 -9.974 -4.686 1.00 11.22 H new ATOM 0 HA ASN A 10 -7.833 -11.949 -6.089 1.00 74.31 H new ATOM 0 HB2 ASN A 10 -9.718 -10.985 -4.857 1.00 30.23 H new ATOM 0 HB3 ASN A 10 -8.513 -11.588 -3.738 1.00 30.23 H new ATOM 0 HD21 ASN A 10 -9.699 -8.177 -2.645 1.00 11.32 H new ATOM 0 HD22 ASN A 10 -10.491 -9.710 -3.024 1.00 11.32 H new ATOM 139 N PRO A 11 -8.713 -10.302 -7.755 1.00 74.22 N ATOM 140 CA PRO A 11 -9.063 -9.402 -8.858 1.00 63.13 C ATOM 141 C PRO A 11 -10.071 -8.338 -8.441 1.00 15.44 C ATOM 142 O PRO A 11 -10.080 -7.231 -8.980 1.00 23.11 O ATOM 143 CB PRO A 11 -9.676 -10.340 -9.901 1.00 21.11 C ATOM 144 CG PRO A 11 -10.191 -11.496 -9.114 1.00 51.35 C ATOM 145 CD PRO A 11 -9.249 -11.659 -7.954 1.00 33.43 C ATOM 0 HA PRO A 11 -8.198 -8.847 -9.220 1.00 63.13 H new ATOM 0 HB2 PRO A 11 -10.477 -9.849 -10.453 1.00 21.11 H new ATOM 0 HB3 PRO A 11 -8.933 -10.658 -10.632 1.00 21.11 H new ATOM 0 HG2 PRO A 11 -11.208 -11.311 -8.768 1.00 51.35 H new ATOM 0 HG3 PRO A 11 -10.221 -12.400 -9.722 1.00 51.35 H new ATOM 0 HD2 PRO A 11 -9.765 -12.021 -7.065 1.00 33.43 H new ATOM 0 HD3 PRO A 11 -8.458 -12.375 -8.177 1.00 33.43 H new ATOM 153 N SER A 12 -10.920 -8.679 -7.477 1.00 34.24 N ATOM 154 CA SER A 12 -11.936 -7.753 -6.989 1.00 20.41 C ATOM 155 C SER A 12 -11.291 -6.531 -6.343 1.00 52.32 C ATOM 156 O SER A 12 -11.848 -5.434 -6.372 1.00 42.02 O ATOM 157 CB SER A 12 -12.852 -8.452 -5.982 1.00 72.14 C ATOM 158 OG SER A 12 -13.550 -9.527 -6.588 1.00 42.42 O ATOM 0 H SER A 12 -10.925 -9.590 -7.018 1.00 34.24 H new ATOM 0 HA SER A 12 -12.530 -7.422 -7.841 1.00 20.41 H new ATOM 0 HB2 SER A 12 -12.261 -8.824 -5.145 1.00 72.14 H new ATOM 0 HB3 SER A 12 -13.565 -7.735 -5.575 1.00 72.14 H new ATOM 0 HG SER A 12 -14.127 -9.958 -5.924 1.00 42.42 H new ATOM 164 N ASN A 13 -10.113 -6.729 -5.761 1.00 31.04 N ATOM 165 CA ASN A 13 -9.391 -5.643 -5.107 1.00 34.53 C ATOM 166 C ASN A 13 -7.926 -5.630 -5.532 1.00 74.15 C ATOM 167 O ASN A 13 -7.029 -5.481 -4.703 1.00 15.45 O ATOM 168 CB ASN A 13 -9.491 -5.780 -3.586 1.00 60.31 C ATOM 169 CG ASN A 13 -9.370 -4.446 -2.876 1.00 52.43 C ATOM 170 OD1 ASN A 13 -8.373 -4.173 -2.208 1.00 64.15 O ATOM 171 ND2 ASN A 13 -10.389 -3.606 -3.018 1.00 53.01 N ATOM 0 H ASN A 13 -9.638 -7.631 -5.729 1.00 31.04 H new ATOM 0 HA ASN A 13 -9.848 -4.701 -5.412 1.00 34.53 H new ATOM 0 HB2 ASN A 13 -10.444 -6.241 -3.327 1.00 60.31 H new ATOM 0 HB3 ASN A 13 -8.707 -6.449 -3.232 1.00 60.31 H new ATOM 0 HD21 ASN A 13 -10.364 -2.693 -2.564 1.00 53.01 H new ATOM 0 HD22 ASN A 13 -11.196 -3.874 -3.581 1.00 53.01 H new ATOM 178 N ASP A 14 -7.692 -5.787 -6.831 1.00 10.14 N ATOM 179 CA ASP A 14 -6.336 -5.791 -7.368 1.00 32.23 C ATOM 180 C ASP A 14 -5.551 -4.582 -6.870 1.00 24.02 C ATOM 181 O ASP A 14 -6.035 -3.452 -6.922 1.00 1.12 O ATOM 182 CB ASP A 14 -6.371 -5.798 -8.897 1.00 25.32 C ATOM 183 CG ASP A 14 -5.063 -5.333 -9.507 1.00 53.04 C ATOM 184 OD1 ASP A 14 -3.996 -5.697 -8.972 1.00 21.42 O ATOM 185 OD2 ASP A 14 -5.108 -4.604 -10.520 1.00 45.44 O ATOM 0 H ASP A 14 -8.423 -5.913 -7.531 1.00 10.14 H new ATOM 0 HA ASP A 14 -5.836 -6.695 -7.020 1.00 32.23 H new ATOM 0 HB2 ASP A 14 -6.595 -6.805 -9.248 1.00 25.32 H new ATOM 0 HB3 ASP A 14 -7.179 -5.153 -9.242 1.00 25.32 H new ATOM 190 N GLN A 15 -4.337 -4.829 -6.387 1.00 72.00 N ATOM 191 CA GLN A 15 -3.486 -3.760 -5.878 1.00 61.12 C ATOM 192 C GLN A 15 -2.024 -4.016 -6.228 1.00 44.40 C ATOM 193 O GLN A 15 -1.123 -3.688 -5.455 1.00 41.30 O ATOM 194 CB GLN A 15 -3.645 -3.631 -4.362 1.00 41.23 C ATOM 195 CG GLN A 15 -4.957 -2.989 -3.941 1.00 2.13 C ATOM 196 CD GLN A 15 -4.835 -2.207 -2.647 1.00 71.44 C ATOM 197 OE1 GLN A 15 -5.147 -2.715 -1.570 1.00 21.41 O ATOM 198 NE2 GLN A 15 -4.380 -0.964 -2.747 1.00 65.13 N ATOM 0 H GLN A 15 -3.921 -5.759 -6.338 1.00 72.00 H new ATOM 0 HA GLN A 15 -3.796 -2.827 -6.349 1.00 61.12 H new ATOM 0 HB2 GLN A 15 -3.574 -4.621 -3.912 1.00 41.23 H new ATOM 0 HB3 GLN A 15 -2.818 -3.041 -3.967 1.00 41.23 H new ATOM 0 HG2 GLN A 15 -5.302 -2.323 -4.732 1.00 2.13 H new ATOM 0 HG3 GLN A 15 -5.715 -3.764 -3.823 1.00 2.13 H new ATOM 0 HE21 GLN A 15 -4.133 -0.583 -3.660 1.00 65.13 H new ATOM 0 HE22 GLN A 15 -4.277 -0.390 -1.910 1.00 65.13 H new ATOM 207 N CYS A 16 -1.794 -4.603 -7.398 1.00 31.35 N ATOM 208 CA CYS A 16 -0.441 -4.904 -7.850 1.00 75.04 C ATOM 209 C CYS A 16 0.333 -3.621 -8.140 1.00 71.54 C ATOM 210 O CYS A 16 -0.230 -2.526 -8.126 1.00 20.45 O ATOM 211 CB CYS A 16 -0.484 -5.781 -9.103 1.00 62.50 C ATOM 212 SG CYS A 16 -1.384 -7.350 -8.882 1.00 41.22 S ATOM 0 H CYS A 16 -2.528 -4.880 -8.050 1.00 31.35 H new ATOM 0 HA CYS A 16 0.071 -5.444 -7.053 1.00 75.04 H new ATOM 0 HB2 CYS A 16 -0.950 -5.218 -9.912 1.00 62.50 H new ATOM 0 HB3 CYS A 16 0.537 -6.001 -9.415 1.00 62.50 H new ATOM 217 N CYS A 17 1.627 -3.765 -8.404 1.00 63.32 N ATOM 218 CA CYS A 17 2.480 -2.620 -8.698 1.00 23.14 C ATOM 219 C CYS A 17 2.298 -2.162 -10.142 1.00 23.11 C ATOM 220 O CYS A 17 3.028 -2.588 -11.037 1.00 45.10 O ATOM 221 CB CYS A 17 3.947 -2.972 -8.444 1.00 24.03 C ATOM 222 SG CYS A 17 4.348 -3.270 -6.692 1.00 2.42 S ATOM 0 H CYS A 17 2.108 -4.664 -8.420 1.00 63.32 H new ATOM 0 HA CYS A 17 2.189 -1.803 -8.037 1.00 23.14 H new ATOM 0 HB2 CYS A 17 4.201 -3.862 -9.020 1.00 24.03 H new ATOM 0 HB3 CYS A 17 4.574 -2.162 -8.816 1.00 24.03 H new ATOM 227 N LYS A 18 1.319 -1.291 -10.361 1.00 61.25 N ATOM 228 CA LYS A 18 1.040 -0.773 -11.696 1.00 4.15 C ATOM 229 C LYS A 18 2.312 -0.239 -12.348 1.00 75.34 C ATOM 230 O LYS A 18 2.475 -0.317 -13.566 1.00 51.00 O ATOM 231 CB LYS A 18 -0.013 0.335 -11.625 1.00 30.11 C ATOM 232 CG LYS A 18 -1.320 -0.108 -10.989 1.00 45.22 C ATOM 233 CD LYS A 18 -2.032 -1.144 -11.842 1.00 42.03 C ATOM 234 CE LYS A 18 -3.211 -1.759 -11.104 1.00 23.12 C ATOM 235 NZ LYS A 18 -4.351 -0.808 -10.990 1.00 30.21 N ATOM 0 H LYS A 18 0.705 -0.929 -9.631 1.00 61.25 H new ATOM 0 HA LYS A 18 0.656 -1.592 -12.304 1.00 4.15 H new ATOM 0 HB2 LYS A 18 0.392 1.173 -11.058 1.00 30.11 H new ATOM 0 HB3 LYS A 18 -0.214 0.699 -12.633 1.00 30.11 H new ATOM 0 HG2 LYS A 18 -1.122 -0.523 -10.001 1.00 45.22 H new ATOM 0 HG3 LYS A 18 -1.969 0.757 -10.848 1.00 45.22 H new ATOM 0 HD2 LYS A 18 -2.381 -0.680 -12.764 1.00 42.03 H new ATOM 0 HD3 LYS A 18 -1.330 -1.928 -12.126 1.00 42.03 H new ATOM 0 HE2 LYS A 18 -3.538 -2.657 -11.627 1.00 23.12 H new ATOM 0 HE3 LYS A 18 -2.895 -2.068 -10.108 1.00 23.12 H new ATOM 0 HZ1 LYS A 18 -5.135 -1.265 -10.481 1.00 30.21 H new ATOM 0 HZ2 LYS A 18 -4.046 0.039 -10.469 1.00 30.21 H new ATOM 0 HZ3 LYS A 18 -4.670 -0.533 -11.941 1.00 30.21 H new ATOM 249 N SER A 19 3.209 0.301 -11.531 1.00 4.12 N ATOM 250 CA SER A 19 4.465 0.850 -12.030 1.00 21.44 C ATOM 251 C SER A 19 5.218 -0.185 -12.861 1.00 55.00 C ATOM 252 O SER A 19 5.867 0.151 -13.851 1.00 52.43 O ATOM 253 CB SER A 19 5.340 1.319 -10.865 1.00 74.52 C ATOM 254 OG SER A 19 4.729 2.391 -10.169 1.00 1.14 O ATOM 0 H SER A 19 3.090 0.371 -10.520 1.00 4.12 H new ATOM 0 HA SER A 19 4.232 1.703 -12.667 1.00 21.44 H new ATOM 0 HB2 SER A 19 5.515 0.489 -10.180 1.00 74.52 H new ATOM 0 HB3 SER A 19 6.314 1.633 -11.241 1.00 74.52 H new ATOM 0 HG SER A 19 5.306 2.672 -9.429 1.00 1.14 H new ATOM 260 N SER A 20 5.125 -1.446 -12.450 1.00 50.24 N ATOM 261 CA SER A 20 5.800 -2.530 -13.154 1.00 35.41 C ATOM 262 C SER A 20 4.838 -3.246 -14.098 1.00 43.13 C ATOM 263 O SER A 20 5.058 -4.399 -14.470 1.00 55.13 O ATOM 264 CB SER A 20 6.387 -3.528 -12.154 1.00 11.13 C ATOM 265 OG SER A 20 7.741 -3.224 -11.865 1.00 55.41 O ATOM 0 H SER A 20 4.589 -1.742 -11.634 1.00 50.24 H new ATOM 0 HA SER A 20 6.609 -2.099 -13.744 1.00 35.41 H new ATOM 0 HB2 SER A 20 5.803 -3.512 -11.234 1.00 11.13 H new ATOM 0 HB3 SER A 20 6.316 -4.538 -12.559 1.00 11.13 H new ATOM 0 HG SER A 20 8.093 -3.875 -11.222 1.00 55.41 H new ATOM 271 N LYS A 21 3.772 -2.553 -14.483 1.00 35.42 N ATOM 272 CA LYS A 21 2.776 -3.120 -15.385 1.00 15.54 C ATOM 273 C LYS A 21 2.323 -4.494 -14.902 1.00 13.34 C ATOM 274 O LYS A 21 2.478 -5.493 -15.605 1.00 53.44 O ATOM 275 CB LYS A 21 3.343 -3.227 -16.802 1.00 1.12 C ATOM 276 CG LYS A 21 2.294 -3.081 -17.890 1.00 53.20 C ATOM 277 CD LYS A 21 1.527 -4.375 -18.103 1.00 63.51 C ATOM 278 CE LYS A 21 0.295 -4.447 -17.214 1.00 43.30 C ATOM 279 NZ LYS A 21 -0.959 -4.218 -17.984 1.00 65.13 N ATOM 0 H LYS A 21 3.575 -1.598 -14.185 1.00 35.42 H new ATOM 0 HA LYS A 21 1.912 -2.455 -15.395 1.00 15.54 H new ATOM 0 HB2 LYS A 21 4.105 -2.459 -16.938 1.00 1.12 H new ATOM 0 HB3 LYS A 21 3.839 -4.191 -16.914 1.00 1.12 H new ATOM 0 HG2 LYS A 21 1.599 -2.285 -17.622 1.00 53.20 H new ATOM 0 HG3 LYS A 21 2.774 -2.784 -18.822 1.00 53.20 H new ATOM 0 HD2 LYS A 21 1.228 -4.454 -19.148 1.00 63.51 H new ATOM 0 HD3 LYS A 21 2.178 -5.224 -17.893 1.00 63.51 H new ATOM 0 HE2 LYS A 21 0.252 -5.424 -16.732 1.00 43.30 H new ATOM 0 HE3 LYS A 21 0.375 -3.703 -16.421 1.00 43.30 H new ATOM 0 HZ1 LYS A 21 -1.776 -4.275 -17.343 1.00 65.13 H new ATOM 0 HZ2 LYS A 21 -0.929 -3.276 -18.424 1.00 65.13 H new ATOM 0 HZ3 LYS A 21 -1.049 -4.943 -18.724 1.00 65.13 H new ATOM 293 N LEU A 22 1.761 -4.537 -13.698 1.00 64.34 N ATOM 294 CA LEU A 22 1.284 -5.789 -13.122 1.00 21.43 C ATOM 295 C LEU A 22 -0.193 -5.691 -12.753 1.00 4.25 C ATOM 296 O LEU A 22 -0.653 -4.661 -12.260 1.00 2.15 O ATOM 297 CB LEU A 22 2.108 -6.151 -11.884 1.00 52.44 C ATOM 298 CG LEU A 22 3.618 -6.271 -12.095 1.00 35.21 C ATOM 299 CD1 LEU A 22 4.369 -5.764 -10.874 1.00 30.32 C ATOM 300 CD2 LEU A 22 4.000 -7.712 -12.399 1.00 22.44 C ATOM 0 H LEU A 22 1.625 -3.720 -13.103 1.00 64.34 H new ATOM 0 HA LEU A 22 1.401 -6.572 -13.871 1.00 21.43 H new ATOM 0 HB2 LEU A 22 1.927 -5.397 -11.118 1.00 52.44 H new ATOM 0 HB3 LEU A 22 1.740 -7.099 -11.491 1.00 52.44 H new ATOM 0 HG LEU A 22 3.897 -5.654 -12.949 1.00 35.21 H new ATOM 0 HD11 LEU A 22 5.442 -5.857 -11.042 1.00 30.32 H new ATOM 0 HD12 LEU A 22 4.118 -4.717 -10.701 1.00 30.32 H new ATOM 0 HD13 LEU A 22 4.086 -6.354 -10.002 1.00 30.32 H new ATOM 0 HD21 LEU A 22 5.078 -7.779 -12.546 1.00 22.44 H new ATOM 0 HD22 LEU A 22 3.707 -8.350 -11.565 1.00 22.44 H new ATOM 0 HD23 LEU A 22 3.489 -8.041 -13.304 1.00 22.44 H new ATOM 312 N VAL A 23 -0.931 -6.770 -12.993 1.00 23.05 N ATOM 313 CA VAL A 23 -2.355 -6.807 -12.682 1.00 42.33 C ATOM 314 C VAL A 23 -2.783 -8.198 -12.231 1.00 32.41 C ATOM 315 O VAL A 23 -2.387 -9.204 -12.821 1.00 23.03 O ATOM 316 CB VAL A 23 -3.205 -6.389 -13.897 1.00 3.31 C ATOM 317 CG1 VAL A 23 -4.687 -6.468 -13.564 1.00 41.23 C ATOM 318 CG2 VAL A 23 -2.827 -4.988 -14.355 1.00 24.24 C ATOM 0 H VAL A 23 -0.566 -7.630 -13.402 1.00 23.05 H new ATOM 0 HA VAL A 23 -2.521 -6.099 -11.870 1.00 42.33 H new ATOM 0 HB VAL A 23 -3.003 -7.081 -14.715 1.00 3.31 H new ATOM 0 HG11 VAL A 23 -5.272 -6.169 -14.434 1.00 41.23 H new ATOM 0 HG12 VAL A 23 -4.944 -7.491 -13.288 1.00 41.23 H new ATOM 0 HG13 VAL A 23 -4.909 -5.801 -12.731 1.00 41.23 H new ATOM 0 HG21 VAL A 23 -3.437 -4.709 -15.214 1.00 24.24 H new ATOM 0 HG22 VAL A 23 -2.998 -4.281 -13.543 1.00 24.24 H new ATOM 0 HG23 VAL A 23 -1.774 -4.969 -14.636 1.00 24.24 H new ATOM 328 N CYS A 24 -3.596 -8.250 -11.181 1.00 11.30 N ATOM 329 CA CYS A 24 -4.080 -9.518 -10.649 1.00 3.11 C ATOM 330 C CYS A 24 -5.143 -10.121 -11.563 1.00 23.25 C ATOM 331 O CYS A 24 -6.241 -9.581 -11.696 1.00 45.32 O ATOM 332 CB CYS A 24 -4.652 -9.320 -9.244 1.00 22.43 C ATOM 333 SG CYS A 24 -4.514 -10.787 -8.172 1.00 1.11 S ATOM 0 H CYS A 24 -3.934 -7.427 -10.681 1.00 11.30 H new ATOM 0 HA CYS A 24 -3.237 -10.207 -10.597 1.00 3.11 H new ATOM 0 HB2 CYS A 24 -4.137 -8.485 -8.768 1.00 22.43 H new ATOM 0 HB3 CYS A 24 -5.702 -9.041 -9.327 1.00 22.43 H new ATOM 338 N SER A 25 -4.808 -11.245 -12.189 1.00 11.20 N ATOM 339 CA SER A 25 -5.732 -11.920 -13.093 1.00 22.22 C ATOM 340 C SER A 25 -6.817 -12.654 -12.311 1.00 74.14 C ATOM 341 O SER A 25 -6.592 -13.105 -11.188 1.00 42.12 O ATOM 342 CB SER A 25 -4.976 -12.906 -13.986 1.00 3.22 C ATOM 343 OG SER A 25 -5.602 -13.031 -15.251 1.00 65.20 O ATOM 0 H SER A 25 -3.904 -11.707 -12.087 1.00 11.20 H new ATOM 0 HA SER A 25 -6.207 -11.164 -13.719 1.00 22.22 H new ATOM 0 HB2 SER A 25 -3.948 -12.568 -14.117 1.00 3.22 H new ATOM 0 HB3 SER A 25 -4.932 -13.881 -13.501 1.00 3.22 H new ATOM 0 HG SER A 25 -5.099 -13.665 -15.804 1.00 65.20 H new ATOM 349 N ARG A 26 -7.996 -12.770 -12.914 1.00 51.44 N ATOM 350 CA ARG A 26 -9.118 -13.447 -12.276 1.00 21.23 C ATOM 351 C ARG A 26 -8.954 -14.962 -12.353 1.00 64.24 C ATOM 352 O ARG A 26 -9.461 -15.697 -11.506 1.00 30.21 O ATOM 353 CB ARG A 26 -10.434 -13.032 -12.935 1.00 14.23 C ATOM 354 CG ARG A 26 -10.730 -11.545 -12.821 1.00 62.13 C ATOM 355 CD ARG A 26 -11.694 -11.085 -13.903 1.00 53.31 C ATOM 356 NE ARG A 26 -11.136 -11.252 -15.242 1.00 63.50 N ATOM 357 CZ ARG A 26 -11.803 -10.975 -16.357 1.00 3.13 C ATOM 358 NH1 ARG A 26 -13.046 -10.518 -16.293 1.00 63.11 N ATOM 359 NH2 ARG A 26 -11.226 -11.154 -17.538 1.00 51.33 N ATOM 0 H ARG A 26 -8.199 -12.403 -13.844 1.00 51.44 H new ATOM 0 HA ARG A 26 -9.137 -13.153 -11.226 1.00 21.23 H new ATOM 0 HB2 ARG A 26 -10.406 -13.308 -13.989 1.00 14.23 H new ATOM 0 HB3 ARG A 26 -11.251 -13.592 -12.480 1.00 14.23 H new ATOM 0 HG2 ARG A 26 -11.154 -11.331 -11.840 1.00 62.13 H new ATOM 0 HG3 ARG A 26 -9.800 -10.981 -12.896 1.00 62.13 H new ATOM 0 HD2 ARG A 26 -12.623 -11.650 -13.825 1.00 53.31 H new ATOM 0 HD3 ARG A 26 -11.944 -10.036 -13.743 1.00 53.31 H new ATOM 0 HE ARG A 26 -10.181 -11.601 -15.326 1.00 63.50 H new ATOM 0 HH11 ARG A 26 -13.492 -10.378 -15.386 1.00 63.11 H new ATOM 0 HH12 ARG A 26 -13.556 -10.306 -17.150 1.00 63.11 H new ATOM 0 HH21 ARG A 26 -10.270 -11.505 -17.590 1.00 51.33 H new ATOM 0 HH22 ARG A 26 -11.739 -10.941 -18.394 1.00 51.33 H new ATOM 373 N LYS A 27 -8.242 -15.423 -13.376 1.00 64.22 N ATOM 374 CA LYS A 27 -8.009 -16.850 -13.566 1.00 22.03 C ATOM 375 C LYS A 27 -6.733 -17.292 -12.856 1.00 33.32 C ATOM 376 O LYS A 27 -6.682 -18.370 -12.262 1.00 70.11 O ATOM 377 CB LYS A 27 -7.915 -17.179 -15.057 1.00 51.34 C ATOM 378 CG LYS A 27 -8.301 -18.609 -15.390 1.00 71.45 C ATOM 379 CD LYS A 27 -9.805 -18.813 -15.316 1.00 51.22 C ATOM 380 CE LYS A 27 -10.162 -20.283 -15.157 1.00 45.04 C ATOM 381 NZ LYS A 27 -10.254 -20.976 -16.472 1.00 62.41 N ATOM 0 H LYS A 27 -7.816 -14.828 -14.087 1.00 64.22 H new ATOM 0 HA LYS A 27 -8.851 -17.390 -13.134 1.00 22.03 H new ATOM 0 HB2 LYS A 27 -8.561 -16.499 -15.612 1.00 51.34 H new ATOM 0 HB3 LYS A 27 -6.895 -16.998 -15.397 1.00 51.34 H new ATOM 0 HG2 LYS A 27 -7.948 -18.858 -16.391 1.00 71.45 H new ATOM 0 HG3 LYS A 27 -7.806 -19.291 -14.698 1.00 71.45 H new ATOM 0 HD2 LYS A 27 -10.209 -18.247 -14.477 1.00 51.22 H new ATOM 0 HD3 LYS A 27 -10.271 -18.420 -16.220 1.00 51.22 H new ATOM 0 HE2 LYS A 27 -9.411 -20.775 -14.539 1.00 45.04 H new ATOM 0 HE3 LYS A 27 -11.113 -20.371 -14.632 1.00 45.04 H new ATOM 0 HZ1 LYS A 27 -10.499 -21.975 -16.321 1.00 62.41 H new ATOM 0 HZ2 LYS A 27 -10.989 -20.523 -17.052 1.00 62.41 H new ATOM 0 HZ3 LYS A 27 -9.339 -20.914 -16.962 1.00 62.41 H new ATOM 395 N THR A 28 -5.704 -16.453 -12.919 1.00 54.32 N ATOM 396 CA THR A 28 -4.429 -16.757 -12.282 1.00 53.14 C ATOM 397 C THR A 28 -4.440 -16.358 -10.811 1.00 53.43 C ATOM 398 O THR A 28 -3.777 -16.983 -9.984 1.00 12.02 O ATOM 399 CB THR A 28 -3.263 -16.039 -12.989 1.00 34.44 C ATOM 400 OG1 THR A 28 -3.107 -14.719 -12.458 1.00 14.32 O ATOM 401 CG2 THR A 28 -3.504 -15.963 -14.489 1.00 22.52 C ATOM 0 H THR A 28 -5.729 -15.557 -13.405 1.00 54.32 H new ATOM 0 HA THR A 28 -4.285 -17.834 -12.362 1.00 53.14 H new ATOM 0 HB THR A 28 -2.352 -16.611 -12.812 1.00 34.44 H new ATOM 0 HG1 THR A 28 -2.293 -14.680 -11.913 1.00 14.32 H new ATOM 0 HG21 THR A 28 -2.668 -15.452 -14.966 1.00 22.52 H new ATOM 0 HG22 THR A 28 -3.593 -16.971 -14.895 1.00 22.52 H new ATOM 0 HG23 THR A 28 -4.424 -15.412 -14.682 1.00 22.52 H new ATOM 409 N ARG A 29 -5.198 -15.313 -10.492 1.00 63.30 N ATOM 410 CA ARG A 29 -5.294 -14.831 -9.120 1.00 13.33 C ATOM 411 C ARG A 29 -3.933 -14.368 -8.609 1.00 22.20 C ATOM 412 O ARG A 29 -3.634 -14.480 -7.420 1.00 72.40 O ATOM 413 CB ARG A 29 -5.847 -15.928 -8.208 1.00 61.03 C ATOM 414 CG ARG A 29 -7.340 -16.160 -8.370 1.00 53.34 C ATOM 415 CD ARG A 29 -7.842 -17.240 -7.425 1.00 15.42 C ATOM 416 NE ARG A 29 -7.470 -18.578 -7.876 1.00 14.05 N ATOM 417 CZ ARG A 29 -7.906 -19.694 -7.302 1.00 30.11 C ATOM 418 NH1 ARG A 29 -8.725 -19.632 -6.261 1.00 60.50 N ATOM 419 NH2 ARG A 29 -7.523 -20.875 -7.770 1.00 23.23 N ATOM 0 H ARG A 29 -5.754 -14.785 -11.165 1.00 63.30 H new ATOM 0 HA ARG A 29 -5.976 -13.981 -9.108 1.00 13.33 H new ATOM 0 HB2 ARG A 29 -5.319 -16.859 -8.413 1.00 61.03 H new ATOM 0 HB3 ARG A 29 -5.639 -15.665 -7.171 1.00 61.03 H new ATOM 0 HG2 ARG A 29 -7.876 -15.230 -8.180 1.00 53.34 H new ATOM 0 HG3 ARG A 29 -7.555 -16.447 -9.399 1.00 53.34 H new ATOM 0 HD2 ARG A 29 -7.435 -17.067 -6.429 1.00 15.42 H new ATOM 0 HD3 ARG A 29 -8.927 -17.174 -7.343 1.00 15.42 H new ATOM 0 HE ARG A 29 -6.841 -18.660 -8.675 1.00 14.05 H new ATOM 0 HH11 ARG A 29 -9.022 -18.726 -5.899 1.00 60.50 H new ATOM 0 HH12 ARG A 29 -9.058 -20.490 -5.822 1.00 60.50 H new ATOM 0 HH21 ARG A 29 -6.893 -20.926 -8.571 1.00 23.23 H new ATOM 0 HH22 ARG A 29 -7.858 -21.731 -7.329 1.00 23.23 H new ATOM 433 N TRP A 30 -3.112 -13.849 -9.515 1.00 73.21 N ATOM 434 CA TRP A 30 -1.782 -13.370 -9.156 1.00 72.22 C ATOM 435 C TRP A 30 -1.309 -12.297 -10.130 1.00 11.30 C ATOM 436 O TRP A 30 -1.689 -12.296 -11.301 1.00 40.13 O ATOM 437 CB TRP A 30 -0.788 -14.532 -9.136 1.00 24.10 C ATOM 438 CG TRP A 30 -0.329 -14.945 -10.502 1.00 4.12 C ATOM 439 CD1 TRP A 30 0.341 -14.174 -11.409 1.00 23.51 C ATOM 440 CD2 TRP A 30 -0.508 -16.226 -11.115 1.00 63.11 C ATOM 441 NE1 TRP A 30 0.589 -14.900 -12.549 1.00 44.33 N ATOM 442 CE2 TRP A 30 0.079 -16.161 -12.394 1.00 24.50 C ATOM 443 CE3 TRP A 30 -1.105 -17.422 -10.708 1.00 21.10 C ATOM 444 CZ2 TRP A 30 0.084 -17.247 -13.266 1.00 42.32 C ATOM 445 CZ3 TRP A 30 -1.100 -18.498 -11.575 1.00 24.11 C ATOM 446 CH2 TRP A 30 -0.508 -18.405 -12.842 1.00 23.24 C ATOM 0 H TRP A 30 -3.344 -13.749 -10.503 1.00 73.21 H new ATOM 0 HA TRP A 30 -1.837 -12.931 -8.160 1.00 72.22 H new ATOM 0 HB2 TRP A 30 0.079 -14.249 -8.539 1.00 24.10 H new ATOM 0 HB3 TRP A 30 -1.249 -15.387 -8.642 1.00 24.10 H new ATOM 0 HD1 TRP A 30 0.633 -13.146 -11.253 1.00 23.51 H new ATOM 0 HE1 TRP A 30 1.075 -14.555 -13.377 1.00 44.33 H new ATOM 0 HE3 TRP A 30 -1.562 -17.504 -9.733 1.00 21.10 H new ATOM 0 HZ2 TRP A 30 0.539 -17.177 -14.243 1.00 42.32 H new ATOM 0 HZ3 TRP A 30 -1.560 -19.427 -11.271 1.00 24.11 H new ATOM 0 HH2 TRP A 30 -0.519 -19.264 -13.496 1.00 23.24 H new ATOM 457 N CYS A 31 -0.478 -11.384 -9.639 1.00 41.52 N ATOM 458 CA CYS A 31 0.047 -10.304 -10.466 1.00 4.21 C ATOM 459 C CYS A 31 0.920 -10.855 -11.590 1.00 40.41 C ATOM 460 O CYS A 31 1.999 -11.396 -11.346 1.00 13.31 O ATOM 461 CB CYS A 31 0.855 -9.325 -9.611 1.00 63.40 C ATOM 462 SG CYS A 31 -0.051 -8.672 -8.172 1.00 43.11 S ATOM 0 H CYS A 31 -0.153 -11.370 -8.672 1.00 41.52 H new ATOM 0 HA CYS A 31 -0.797 -9.777 -10.910 1.00 4.21 H new ATOM 0 HB2 CYS A 31 1.759 -9.824 -9.262 1.00 63.40 H new ATOM 0 HB3 CYS A 31 1.173 -8.490 -10.236 1.00 63.40 H new ATOM 467 N LYS A 32 0.446 -10.713 -12.823 1.00 51.22 N ATOM 468 CA LYS A 32 1.182 -11.194 -13.986 1.00 53.24 C ATOM 469 C LYS A 32 1.816 -10.034 -14.747 1.00 54.42 C ATOM 470 O LYS A 32 1.286 -8.922 -14.757 1.00 31.43 O ATOM 471 CB LYS A 32 0.252 -11.979 -14.915 1.00 2.04 C ATOM 472 CG LYS A 32 -0.684 -11.099 -15.725 1.00 1.24 C ATOM 473 CD LYS A 32 -1.923 -11.860 -16.166 1.00 22.04 C ATOM 474 CE LYS A 32 -2.429 -11.368 -17.513 1.00 14.34 C ATOM 475 NZ LYS A 32 -3.396 -12.321 -18.124 1.00 30.40 N ATOM 0 H LYS A 32 -0.445 -10.268 -13.043 1.00 51.22 H new ATOM 0 HA LYS A 32 1.976 -11.853 -13.635 1.00 53.24 H new ATOM 0 HB2 LYS A 32 0.855 -12.578 -15.597 1.00 2.04 H new ATOM 0 HB3 LYS A 32 -0.341 -12.674 -14.320 1.00 2.04 H new ATOM 0 HG2 LYS A 32 -0.979 -10.235 -15.129 1.00 1.24 H new ATOM 0 HG3 LYS A 32 -0.159 -10.718 -16.601 1.00 1.24 H new ATOM 0 HD2 LYS A 32 -1.695 -12.924 -16.228 1.00 22.04 H new ATOM 0 HD3 LYS A 32 -2.707 -11.746 -15.418 1.00 22.04 H new ATOM 0 HE2 LYS A 32 -2.906 -10.396 -17.389 1.00 14.34 H new ATOM 0 HE3 LYS A 32 -1.585 -11.225 -18.188 1.00 14.34 H new ATOM 0 HZ1 LYS A 32 -3.717 -11.950 -19.041 1.00 30.40 H new ATOM 0 HZ2 LYS A 32 -2.933 -13.241 -18.266 1.00 30.40 H new ATOM 0 HZ3 LYS A 32 -4.214 -12.439 -17.492 1.00 30.40 H new ATOM 489 N TRP A 33 2.950 -10.300 -15.384 1.00 2.40 N ATOM 490 CA TRP A 33 3.655 -9.277 -16.149 1.00 20.11 C ATOM 491 C TRP A 33 3.122 -9.200 -17.575 1.00 54.21 C ATOM 492 O TRP A 33 3.330 -10.112 -18.374 1.00 75.14 O ATOM 493 CB TRP A 33 5.156 -9.569 -16.168 1.00 22.42 C ATOM 494 CG TRP A 33 6.001 -8.335 -16.267 1.00 15.01 C ATOM 495 CD1 TRP A 33 5.611 -7.111 -16.731 1.00 3.10 C ATOM 496 CD2 TRP A 33 7.377 -8.206 -15.895 1.00 61.22 C ATOM 497 NE1 TRP A 33 6.663 -6.229 -16.670 1.00 42.11 N ATOM 498 CE2 TRP A 33 7.757 -6.876 -16.160 1.00 45.02 C ATOM 499 CE3 TRP A 33 8.325 -9.084 -15.362 1.00 72.14 C ATOM 500 CZ2 TRP A 33 9.044 -6.406 -15.911 1.00 63.41 C ATOM 501 CZ3 TRP A 33 9.602 -8.617 -15.116 1.00 54.41 C ATOM 502 CH2 TRP A 33 9.952 -7.288 -15.389 1.00 51.35 C ATOM 0 H TRP A 33 3.401 -11.215 -15.386 1.00 2.40 H new ATOM 0 HA TRP A 33 3.485 -8.315 -15.665 1.00 20.11 H new ATOM 0 HB2 TRP A 33 5.424 -10.113 -15.262 1.00 22.42 H new ATOM 0 HB3 TRP A 33 5.381 -10.223 -17.011 1.00 22.42 H new ATOM 0 HD1 TRP A 33 4.622 -6.872 -17.092 1.00 3.10 H new ATOM 0 HE1 TRP A 33 6.634 -5.251 -16.958 1.00 42.11 H new ATOM 0 HE3 TRP A 33 8.064 -10.110 -15.146 1.00 72.14 H new ATOM 0 HZ2 TRP A 33 9.316 -5.382 -16.122 1.00 63.41 H new ATOM 0 HZ3 TRP A 33 10.343 -9.288 -14.706 1.00 54.41 H new ATOM 0 HH2 TRP A 33 10.958 -6.953 -15.184 1.00 51.35 H new ATOM 513 N GLN A 34 2.434 -8.106 -17.887 1.00 11.03 N ATOM 514 CA GLN A 34 1.871 -7.912 -19.218 1.00 13.44 C ATOM 515 C GLN A 34 2.781 -7.035 -20.071 1.00 63.33 C ATOM 516 O GLN A 34 3.460 -6.145 -19.559 1.00 3.11 O ATOM 517 CB GLN A 34 0.481 -7.280 -19.119 1.00 41.11 C ATOM 518 CG GLN A 34 -0.652 -8.256 -19.391 1.00 62.32 C ATOM 519 CD GLN A 34 -0.879 -8.488 -20.872 1.00 31.50 C ATOM 520 OE1 GLN A 34 -0.410 -9.477 -21.436 1.00 61.23 O ATOM 521 NE2 GLN A 34 -1.603 -7.576 -21.510 1.00 64.13 N ATOM 0 H GLN A 34 2.253 -7.341 -17.237 1.00 11.03 H new ATOM 0 HA GLN A 34 1.786 -8.888 -19.695 1.00 13.44 H new ATOM 0 HB2 GLN A 34 0.354 -6.857 -18.123 1.00 41.11 H new ATOM 0 HB3 GLN A 34 0.415 -6.454 -19.827 1.00 41.11 H new ATOM 0 HG2 GLN A 34 -0.431 -9.208 -18.908 1.00 62.32 H new ATOM 0 HG3 GLN A 34 -1.570 -7.876 -18.942 1.00 62.32 H new ATOM 0 HE21 GLN A 34 -1.972 -6.772 -21.003 1.00 64.13 H new ATOM 0 HE22 GLN A 34 -1.790 -7.680 -22.507 1.00 64.13 H new ATOM 530 N ILE A 35 2.791 -7.294 -21.375 1.00 13.34 N ATOM 531 CA ILE A 35 3.617 -6.528 -22.299 1.00 5.31 C ATOM 532 C ILE A 35 3.099 -5.101 -22.447 1.00 63.20 C ATOM 533 O ILE A 35 3.758 -4.144 -22.039 1.00 61.52 O ATOM 534 CB ILE A 35 3.670 -7.190 -23.688 1.00 51.35 C ATOM 535 CG1 ILE A 35 4.562 -6.379 -24.631 1.00 11.45 C ATOM 536 CG2 ILE A 35 2.268 -7.326 -24.264 1.00 1.43 C ATOM 537 CD1 ILE A 35 5.039 -7.161 -25.834 1.00 21.11 C ATOM 0 H ILE A 35 2.236 -8.028 -21.815 1.00 13.34 H new ATOM 0 HA ILE A 35 4.622 -6.505 -21.878 1.00 5.31 H new ATOM 0 HB ILE A 35 4.097 -8.187 -23.582 1.00 51.35 H new ATOM 0 HG12 ILE A 35 4.013 -5.502 -24.973 1.00 11.45 H new ATOM 0 HG13 ILE A 35 5.428 -6.017 -24.077 1.00 11.45 H new ATOM 0 HG21 ILE A 35 2.322 -7.796 -25.246 1.00 1.43 H new ATOM 0 HG22 ILE A 35 1.660 -7.941 -23.601 1.00 1.43 H new ATOM 0 HG23 ILE A 35 1.816 -6.339 -24.358 1.00 1.43 H new ATOM 0 HD11 ILE A 35 5.666 -6.523 -26.457 1.00 21.11 H new ATOM 0 HD12 ILE A 35 5.616 -8.024 -25.502 1.00 21.11 H new ATOM 0 HD13 ILE A 35 4.179 -7.501 -26.411 1.00 21.11 H new