USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 356 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 1 ARG N :NH3+ -108:sc= 0.114 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.19) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.023 X(o=-0.023,f=0) USER MOD Single : A 9 ASN : amide:sc= -3.43! C(o=-3.4!,f=-8.7!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.202 (180deg=-0.752) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0931 K(o=-0.093,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.15) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.26) USER MOD Single : A 33 GLN : amide:sc= -6.42! C(o=-6.4!,f=-8.8!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 16.418 8.771 10.161 1.00 0.00 N ATOM 2 CA ARG A 1 15.760 9.913 10.771 1.00 0.00 C ATOM 3 C ARG A 1 14.462 10.238 10.028 1.00 0.00 C ATOM 4 O ARG A 1 14.213 9.707 8.948 1.00 0.00 O ATOM 5 CB ARG A 1 16.669 11.145 10.758 1.00 0.00 C ATOM 6 CG ARG A 1 17.711 11.068 11.876 1.00 0.00 C ATOM 7 CD ARG A 1 18.396 12.422 12.081 1.00 0.00 C ATOM 8 NE ARG A 1 19.663 12.241 12.823 1.00 0.00 N ATOM 9 CZ ARG A 1 20.587 13.210 12.989 1.00 0.00 C ATOM 10 NH1 ARG A 1 20.394 14.439 12.465 1.00 0.00 N ATOM 11 NH2 ARG A 1 21.685 12.938 13.670 1.00 0.00 N ATOM 0 H1 ARG A 1 16.330 7.945 10.786 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.971 8.561 9.245 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.424 8.988 10.014 1.00 0.00 H new ATOM 0 HA ARG A 1 15.535 9.652 11.805 1.00 0.00 H new ATOM 0 HB2 ARG A 1 17.170 11.222 9.793 1.00 0.00 H new ATOM 0 HB3 ARG A 1 16.068 12.046 10.877 1.00 0.00 H new ATOM 0 HG2 ARG A 1 17.232 10.754 12.804 1.00 0.00 H new ATOM 0 HG3 ARG A 1 18.457 10.312 11.631 1.00 0.00 H new ATOM 0 HD2 ARG A 1 18.594 12.889 11.116 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.736 13.093 12.630 1.00 0.00 H new ATOM 0 HE ARG A 1 19.850 11.327 13.235 1.00 0.00 H new ATOM 0 HH11 ARG A 1 19.544 14.641 11.939 1.00 0.00 H new ATOM 0 HH12 ARG A 1 21.098 15.165 12.596 1.00 0.00 H new ATOM 0 HH21 ARG A 1 21.825 12.007 14.061 1.00 0.00 H new ATOM 0 HH22 ARG A 1 22.393 13.659 13.805 1.00 0.00 H new ATOM 24 N GLN A 2 13.671 11.109 10.638 1.00 0.00 N ATOM 25 CA GLN A 2 12.406 11.512 10.048 1.00 0.00 C ATOM 26 C GLN A 2 11.451 10.318 9.976 1.00 0.00 C ATOM 27 O GLN A 2 11.029 9.920 8.892 1.00 0.00 O ATOM 28 CB GLN A 2 12.618 12.128 8.664 1.00 0.00 C ATOM 29 CG GLN A 2 13.431 13.421 8.758 1.00 0.00 C ATOM 30 CD GLN A 2 12.968 14.437 7.712 1.00 0.00 C ATOM 31 OE1 GLN A 2 11.796 14.758 7.596 1.00 0.00 O ATOM 32 NE2 GLN A 2 13.950 14.923 6.959 1.00 0.00 N ATOM 0 H GLN A 2 13.882 11.547 11.535 1.00 0.00 H new ATOM 0 HA GLN A 2 11.957 12.275 10.684 1.00 0.00 H new ATOM 0 HB2 GLN A 2 13.134 11.416 8.020 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.653 12.334 8.202 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.328 13.848 9.756 1.00 0.00 H new ATOM 0 HG3 GLN A 2 14.489 13.201 8.613 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.910 14.611 7.109 1.00 0.00 H new ATOM 0 HE22 GLN A 2 13.744 15.607 6.231 1.00 0.00 H new ATOM 41 N ILE A 3 11.138 9.780 11.146 1.00 0.00 N ATOM 42 CA ILE A 3 10.241 8.641 11.229 1.00 0.00 C ATOM 43 C ILE A 3 8.810 9.138 11.442 1.00 0.00 C ATOM 44 O ILE A 3 7.881 8.339 11.555 1.00 0.00 O ATOM 45 CB ILE A 3 10.717 7.661 12.304 1.00 0.00 C ATOM 46 CG1 ILE A 3 12.174 7.933 12.687 1.00 0.00 C ATOM 47 CG2 ILE A 3 10.502 6.213 11.861 1.00 0.00 C ATOM 48 CD1 ILE A 3 12.260 8.942 13.834 1.00 0.00 C ATOM 0 H ILE A 3 11.490 10.112 12.044 1.00 0.00 H new ATOM 0 HA ILE A 3 10.249 8.082 10.293 1.00 0.00 H new ATOM 0 HB ILE A 3 10.114 7.816 13.199 1.00 0.00 H new ATOM 0 HG12 ILE A 3 12.657 7.001 12.981 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.716 8.314 11.822 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.849 5.538 12.643 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.441 6.042 11.678 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.063 6.026 10.945 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.306 9.117 14.087 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.798 9.881 13.528 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.738 8.548 14.706 1.00 0.00 H new ATOM 60 N LYS A 4 8.676 10.455 11.489 1.00 0.00 N ATOM 61 CA LYS A 4 7.374 11.069 11.686 1.00 0.00 C ATOM 62 C LYS A 4 6.537 10.897 10.416 1.00 0.00 C ATOM 63 O LYS A 4 5.355 11.236 10.397 1.00 0.00 O ATOM 64 CB LYS A 4 7.529 12.526 12.127 1.00 0.00 C ATOM 65 CG LYS A 4 6.556 12.862 13.258 1.00 0.00 C ATOM 66 CD LYS A 4 6.203 14.352 13.254 1.00 0.00 C ATOM 67 CE LYS A 4 5.034 14.641 14.198 1.00 0.00 C ATOM 68 NZ LYS A 4 5.461 15.548 15.286 1.00 0.00 N ATOM 0 H LYS A 4 9.448 11.115 11.394 1.00 0.00 H new ATOM 0 HA LYS A 4 6.837 10.571 12.493 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.552 12.703 12.458 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.350 13.187 11.279 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.648 12.269 13.149 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.000 12.592 14.216 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.072 14.936 13.556 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.944 14.665 12.243 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.212 15.092 13.642 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.660 13.708 14.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.657 15.735 15.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.230 15.104 15.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.797 16.444 14.879 1.00 0.00 H new ATOM 81 N ILE A 5 7.183 10.371 9.386 1.00 0.00 N ATOM 82 CA ILE A 5 6.513 10.150 8.116 1.00 0.00 C ATOM 83 C ILE A 5 6.401 8.646 7.859 1.00 0.00 C ATOM 84 O ILE A 5 7.189 8.081 7.102 1.00 0.00 O ATOM 85 CB ILE A 5 7.223 10.914 6.996 1.00 0.00 C ATOM 86 CG1 ILE A 5 7.779 12.245 7.507 1.00 0.00 C ATOM 87 CG2 ILE A 5 6.299 11.103 5.792 1.00 0.00 C ATOM 88 CD1 ILE A 5 8.571 12.964 6.413 1.00 0.00 C ATOM 0 H ILE A 5 8.164 10.091 9.405 1.00 0.00 H new ATOM 0 HA ILE A 5 5.498 10.545 8.147 1.00 0.00 H new ATOM 0 HB ILE A 5 8.072 10.319 6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.960 12.880 7.845 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.422 12.068 8.369 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.827 11.649 5.010 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.993 10.128 5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.417 11.667 6.095 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.955 13.907 6.802 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.404 12.337 6.095 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.919 13.161 5.562 1.00 0.00 H new ATOM 100 N TRP A 6 5.415 8.039 8.504 1.00 0.00 N ATOM 101 CA TRP A 6 5.190 6.612 8.355 1.00 0.00 C ATOM 102 C TRP A 6 5.370 6.257 6.878 1.00 0.00 C ATOM 103 O TRP A 6 6.287 5.520 6.520 1.00 0.00 O ATOM 104 CB TRP A 6 3.818 6.214 8.902 1.00 0.00 C ATOM 105 CG TRP A 6 3.341 7.075 10.074 1.00 0.00 C ATOM 106 CD1 TRP A 6 2.148 7.665 10.231 1.00 0.00 C ATOM 107 CD2 TRP A 6 4.100 7.422 11.251 1.00 0.00 C ATOM 108 NE1 TRP A 6 2.083 8.364 11.419 1.00 0.00 N ATOM 109 CE2 TRP A 6 3.307 8.210 12.059 1.00 0.00 C ATOM 110 CE3 TRP A 6 5.412 7.080 11.622 1.00 0.00 C ATOM 111 CZ2 TRP A 6 3.738 8.724 13.289 1.00 0.00 C ATOM 112 CZ3 TRP A 6 5.827 7.600 12.853 1.00 0.00 C ATOM 113 CH2 TRP A 6 5.042 8.396 13.678 1.00 0.00 C ATOM 0 H TRP A 6 4.763 8.510 9.131 1.00 0.00 H new ATOM 0 HA TRP A 6 5.913 6.044 8.940 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.086 6.276 8.097 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.854 5.172 9.221 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.340 7.601 9.518 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.284 8.896 11.764 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.050 6.464 11.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.099 9.340 13.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.828 7.366 13.185 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.436 8.760 14.615 1.00 0.00 H new ATOM 124 N PHE A 7 4.480 6.798 6.060 1.00 0.00 N ATOM 125 CA PHE A 7 4.529 6.548 4.629 1.00 0.00 C ATOM 126 C PHE A 7 5.967 6.610 4.110 1.00 0.00 C ATOM 127 O PHE A 7 6.294 5.995 3.097 1.00 0.00 O ATOM 128 CB PHE A 7 3.707 7.647 3.953 1.00 0.00 C ATOM 129 CG PHE A 7 2.258 7.252 3.665 1.00 0.00 C ATOM 130 CD1 PHE A 7 1.990 6.181 2.869 1.00 0.00 C ATOM 131 CD2 PHE A 7 1.236 7.970 4.203 1.00 0.00 C ATOM 132 CE1 PHE A 7 0.645 5.814 2.600 1.00 0.00 C ATOM 133 CE2 PHE A 7 -0.109 7.603 3.935 1.00 0.00 C ATOM 134 CZ PHE A 7 -0.376 6.533 3.140 1.00 0.00 C ATOM 0 H PHE A 7 3.720 7.409 6.360 1.00 0.00 H new ATOM 0 HA PHE A 7 4.136 5.555 4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.712 8.533 4.588 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.190 7.924 3.016 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.801 5.610 2.442 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.448 8.820 4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.433 4.965 1.967 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.920 8.174 4.363 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.399 6.254 2.937 1.00 0.00 H new ATOM 144 N GLN A 8 6.789 7.362 4.829 1.00 0.00 N ATOM 145 CA GLN A 8 8.184 7.514 4.454 1.00 0.00 C ATOM 146 C GLN A 8 9.069 6.622 5.327 1.00 0.00 C ATOM 147 O GLN A 8 10.145 7.038 5.756 1.00 0.00 O ATOM 148 CB GLN A 8 8.621 8.978 4.546 1.00 0.00 C ATOM 149 CG GLN A 8 9.503 9.363 3.356 1.00 0.00 C ATOM 150 CD GLN A 8 9.267 10.818 2.947 1.00 0.00 C ATOM 151 OE1 GLN A 8 10.095 11.690 3.153 1.00 0.00 O ATOM 152 NE2 GLN A 8 8.094 11.030 2.357 1.00 0.00 N ATOM 0 H GLN A 8 6.515 7.872 5.669 1.00 0.00 H new ATOM 0 HA GLN A 8 8.297 7.200 3.416 1.00 0.00 H new ATOM 0 HB2 GLN A 8 7.742 9.622 4.575 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.167 9.141 5.475 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.552 9.220 3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.290 8.705 2.513 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.447 10.254 2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.842 11.968 2.046 1.00 0.00 H new ATOM 161 N ASN A 9 8.583 5.414 5.566 1.00 0.00 N ATOM 162 CA ASN A 9 9.316 4.460 6.382 1.00 0.00 C ATOM 163 C ASN A 9 9.118 3.053 5.815 1.00 0.00 C ATOM 164 O ASN A 9 9.394 2.062 6.491 1.00 0.00 O ATOM 165 CB ASN A 9 8.808 4.464 7.825 1.00 0.00 C ATOM 166 CG ASN A 9 9.824 5.119 8.763 1.00 0.00 C ATOM 167 OD1 ASN A 9 10.230 4.562 9.769 1.00 0.00 O ATOM 168 ND2 ASN A 9 10.212 6.332 8.376 1.00 0.00 N ATOM 0 H ASN A 9 7.690 5.073 5.209 1.00 0.00 H new ATOM 0 HA ASN A 9 10.368 4.744 6.370 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.860 5.000 7.879 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.615 3.441 8.149 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.889 6.853 8.933 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.832 6.741 7.522 1.00 0.00 H new ATOM 175 N ARG A 10 8.641 3.008 4.580 1.00 0.00 N ATOM 176 CA ARG A 10 8.403 1.739 3.914 1.00 0.00 C ATOM 177 C ARG A 10 8.107 1.964 2.430 1.00 0.00 C ATOM 178 O ARG A 10 8.472 1.143 1.590 1.00 0.00 O ATOM 179 CB ARG A 10 7.228 0.994 4.553 1.00 0.00 C ATOM 180 CG ARG A 10 5.989 1.888 4.630 1.00 0.00 C ATOM 181 CD ARG A 10 6.007 2.741 5.901 1.00 0.00 C ATOM 182 NE ARG A 10 6.263 1.885 7.081 1.00 0.00 N ATOM 183 CZ ARG A 10 5.374 1.005 7.586 1.00 0.00 C ATOM 184 NH1 ARG A 10 4.159 0.855 7.016 1.00 0.00 N ATOM 185 NH2 ARG A 10 5.710 0.291 8.644 1.00 0.00 N ATOM 0 H ARG A 10 8.413 3.831 4.023 1.00 0.00 H new ATOM 0 HA ARG A 10 9.304 1.135 4.021 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.000 0.100 3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.504 0.662 5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.948 2.535 3.754 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.090 1.272 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.778 3.508 5.823 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.054 3.257 6.016 1.00 0.00 H new ATOM 0 HE ARG A 10 7.169 1.966 7.542 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.908 1.409 6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.493 0.187 7.404 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.630 0.409 9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.049 -0.379 9.038 1.00 0.00 H new ATOM 198 N ARG A 11 7.452 3.081 2.153 1.00 0.00 N ATOM 199 CA ARG A 11 7.104 3.426 0.785 1.00 0.00 C ATOM 200 C ARG A 11 8.210 4.273 0.153 1.00 0.00 C ATOM 201 O ARG A 11 8.129 4.631 -1.021 1.00 0.00 O ATOM 202 CB ARG A 11 5.785 4.198 0.729 1.00 0.00 C ATOM 203 CG ARG A 11 5.041 3.919 -0.578 1.00 0.00 C ATOM 204 CD ARG A 11 3.721 4.692 -0.634 1.00 0.00 C ATOM 205 NE ARG A 11 3.078 4.500 -1.953 1.00 0.00 N ATOM 206 CZ ARG A 11 1.751 4.619 -2.172 1.00 0.00 C ATOM 207 NH1 ARG A 11 0.914 4.930 -1.159 1.00 0.00 N ATOM 208 NH2 ARG A 11 1.284 4.427 -3.392 1.00 0.00 N ATOM 0 H ARG A 11 7.153 3.760 2.853 1.00 0.00 H new ATOM 0 HA ARG A 11 6.991 2.496 0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.159 3.916 1.575 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.981 5.266 0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.667 4.201 -1.424 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.845 2.851 -0.668 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.055 4.349 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.903 5.752 -0.460 1.00 0.00 H new ATOM 0 HE ARG A 11 3.674 4.263 -2.746 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.283 5.077 -0.219 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.087 5.018 -1.333 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.923 4.193 -4.152 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.284 4.513 -3.575 1.00 0.00 H new ATOM 221 N MET A 12 9.217 4.572 0.960 1.00 0.00 N ATOM 222 CA MET A 12 10.338 5.371 0.495 1.00 0.00 C ATOM 223 C MET A 12 11.221 4.570 -0.465 1.00 0.00 C ATOM 224 O MET A 12 12.193 5.097 -1.005 1.00 0.00 O ATOM 225 CB MET A 12 11.172 5.827 1.694 1.00 0.00 C ATOM 226 CG MET A 12 12.088 6.992 1.313 1.00 0.00 C ATOM 227 SD MET A 12 13.585 6.934 2.283 1.00 0.00 S ATOM 228 CE MET A 12 14.110 8.634 2.144 1.00 0.00 C ATOM 0 H MET A 12 9.280 4.275 1.934 1.00 0.00 H new ATOM 0 HA MET A 12 9.946 6.238 -0.038 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.512 6.130 2.507 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.771 4.994 2.063 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.331 6.943 0.251 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.574 7.939 1.479 1.00 0.00 H new ATOM 0 HE1 MET A 12 15.039 8.774 2.697 1.00 0.00 H new ATOM 0 HE2 MET A 12 14.272 8.880 1.095 1.00 0.00 H new ATOM 0 HE3 MET A 12 13.341 9.287 2.556 1.00 0.00 H new ATOM 238 N LYS A 13 10.850 3.312 -0.650 1.00 0.00 N ATOM 239 CA LYS A 13 11.594 2.435 -1.536 1.00 0.00 C ATOM 240 C LYS A 13 10.941 1.052 -1.545 1.00 0.00 C ATOM 241 O LYS A 13 10.836 0.418 -2.595 1.00 0.00 O ATOM 242 CB LYS A 13 13.075 2.413 -1.149 1.00 0.00 C ATOM 243 CG LYS A 13 13.968 2.428 -2.391 1.00 0.00 C ATOM 244 CD LYS A 13 14.575 3.814 -2.614 1.00 0.00 C ATOM 245 CE LYS A 13 14.399 4.263 -4.066 1.00 0.00 C ATOM 246 NZ LYS A 13 14.516 5.734 -4.172 1.00 0.00 N ATOM 0 H LYS A 13 10.043 2.879 -0.201 1.00 0.00 H new ATOM 0 HA LYS A 13 11.561 2.810 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.303 3.275 -0.522 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.286 1.523 -0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.764 1.692 -2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.386 2.137 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.101 4.534 -1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.635 3.795 -2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.152 3.786 -4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.425 3.942 -4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.394 6.021 -5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.782 6.184 -3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.455 6.033 -3.838 1.00 0.00 H new ATOM 259 N TRP A 14 10.520 0.624 -0.365 1.00 0.00 N ATOM 260 CA TRP A 14 9.879 -0.673 -0.223 1.00 0.00 C ATOM 261 C TRP A 14 8.392 -0.503 -0.541 1.00 0.00 C ATOM 262 O TRP A 14 7.540 -0.744 0.313 1.00 0.00 O ATOM 263 CB TRP A 14 10.130 -1.261 1.166 1.00 0.00 C ATOM 264 CG TRP A 14 11.562 -1.073 1.672 1.00 0.00 C ATOM 265 CD1 TRP A 14 12.570 -1.956 1.647 1.00 0.00 C ATOM 266 CD2 TRP A 14 12.109 0.115 2.284 1.00 0.00 C ATOM 267 NE1 TRP A 14 13.720 -1.427 2.195 1.00 0.00 N ATOM 268 CE2 TRP A 14 13.431 -0.127 2.594 1.00 0.00 C ATOM 269 CE3 TRP A 14 11.505 1.354 2.564 1.00 0.00 C ATOM 270 CZ2 TRP A 14 14.262 0.821 3.202 1.00 0.00 C ATOM 271 CZ3 TRP A 14 12.348 2.291 3.172 1.00 0.00 C ATOM 272 CH2 TRP A 14 13.683 2.062 3.492 1.00 0.00 C ATOM 0 H TRP A 14 10.610 1.152 0.503 1.00 0.00 H new ATOM 0 HA TRP A 14 10.305 -1.392 -0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 14 9.442 -0.800 1.874 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.900 -2.326 1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 14 12.492 -2.956 1.248 1.00 0.00 H new ATOM 0 HE1 TRP A 14 14.617 -1.902 2.290 1.00 0.00 H new ATOM 0 HE3 TRP A 14 10.472 1.565 2.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.295 0.607 3.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.934 3.260 3.410 1.00 0.00 H new ATOM 0 HH2 TRP A 14 14.269 2.838 3.962 1.00 0.00 H new ATOM 283 N LYS A 15 8.126 -0.089 -1.771 1.00 0.00 N ATOM 284 CA LYS A 15 6.756 0.116 -2.211 1.00 0.00 C ATOM 285 C LYS A 15 6.370 -0.989 -3.196 1.00 0.00 C ATOM 286 O LYS A 15 5.815 -2.013 -2.799 1.00 0.00 O ATOM 287 CB LYS A 15 6.580 1.529 -2.772 1.00 0.00 C ATOM 288 CG LYS A 15 5.126 1.780 -3.179 1.00 0.00 C ATOM 289 CD LYS A 15 5.009 2.005 -4.687 1.00 0.00 C ATOM 290 CE LYS A 15 5.289 3.464 -5.048 1.00 0.00 C ATOM 291 NZ LYS A 15 6.747 3.709 -5.125 1.00 0.00 N ATOM 0 H LYS A 15 8.835 0.110 -2.477 1.00 0.00 H new ATOM 0 HA LYS A 15 6.070 0.045 -1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.884 2.262 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.232 1.665 -3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.511 0.929 -2.886 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.741 2.650 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.711 1.356 -5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.009 1.729 -5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.823 3.704 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.843 4.121 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.923 4.595 -5.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.138 3.783 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.205 2.921 -5.626 1.00 0.00 H new ATOM 304 N LYS A 16 6.679 -0.746 -4.461 1.00 0.00 N ATOM 305 CA LYS A 16 6.372 -1.707 -5.505 1.00 0.00 C ATOM 306 C LYS A 16 4.862 -1.954 -5.538 1.00 0.00 C ATOM 307 O LYS A 16 4.401 -2.927 -6.131 1.00 0.00 O ATOM 308 CB LYS A 16 7.199 -2.982 -5.320 1.00 0.00 C ATOM 309 CG LYS A 16 7.057 -3.908 -6.530 1.00 0.00 C ATOM 310 CD LYS A 16 6.556 -5.291 -6.105 1.00 0.00 C ATOM 311 CE LYS A 16 7.712 -6.288 -6.018 1.00 0.00 C ATOM 312 NZ LYS A 16 7.307 -7.601 -6.570 1.00 0.00 N ATOM 0 H LYS A 16 7.140 0.104 -4.786 1.00 0.00 H new ATOM 0 HA LYS A 16 6.652 -1.311 -6.481 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.248 -2.722 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.875 -3.503 -4.419 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.363 -3.471 -7.248 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.019 -4.004 -7.034 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.058 -5.220 -5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.815 -5.649 -6.820 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.572 -5.905 -6.568 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.023 -6.404 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.104 -8.266 -6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.500 -7.971 -6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.032 -7.489 -7.567 1.00 0.00 H new ATOM 325 N ARG A 17 4.135 -1.054 -4.892 1.00 0.00 N ATOM 326 CA ARG A 17 2.686 -1.161 -4.840 1.00 0.00 C ATOM 327 C ARG A 17 2.270 -2.242 -3.839 1.00 0.00 C ATOM 328 O ARG A 17 1.122 -2.683 -3.839 1.00 0.00 O ATOM 329 CB ARG A 17 2.109 -1.499 -6.215 1.00 0.00 C ATOM 330 CG ARG A 17 2.764 -0.653 -7.309 1.00 0.00 C ATOM 331 CD ARG A 17 2.005 -0.782 -8.631 1.00 0.00 C ATOM 332 NE ARG A 17 2.959 -0.789 -9.763 1.00 0.00 N ATOM 333 CZ ARG A 17 3.505 0.322 -10.300 1.00 0.00 C ATOM 334 NH1 ARG A 17 3.196 1.542 -9.812 1.00 0.00 N ATOM 335 NH2 ARG A 17 4.346 0.197 -11.310 1.00 0.00 N ATOM 0 H ARG A 17 4.521 -0.248 -4.401 1.00 0.00 H new ATOM 0 HA ARG A 17 2.293 -0.195 -4.522 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.263 -2.557 -6.428 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.033 -1.328 -6.214 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.788 0.392 -7.000 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.798 -0.968 -7.447 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.417 -1.700 -8.634 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.304 0.046 -8.740 1.00 0.00 H new ATOM 0 HE ARG A 17 3.220 -1.691 -10.162 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.545 1.629 -9.031 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.613 2.377 -10.224 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.574 -0.729 -11.672 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.768 1.026 -11.728 1.00 0.00 H new ATOM 348 N VAL A 18 3.227 -2.638 -3.013 1.00 0.00 N ATOM 349 CA VAL A 18 2.973 -3.659 -2.010 1.00 0.00 C ATOM 350 C VAL A 18 1.681 -3.325 -1.263 1.00 0.00 C ATOM 351 O VAL A 18 0.741 -4.118 -1.255 1.00 0.00 O ATOM 352 CB VAL A 18 4.182 -3.792 -1.082 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.575 -2.435 -0.494 1.00 0.00 C ATOM 354 CG2 VAL A 18 3.915 -4.813 0.025 1.00 0.00 C ATOM 0 H VAL A 18 4.179 -2.271 -3.017 1.00 0.00 H new ATOM 0 HA VAL A 18 2.833 -4.631 -2.482 1.00 0.00 H new ATOM 0 HB VAL A 18 5.021 -4.155 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.437 -2.558 0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.829 -1.748 -1.302 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.740 -2.030 0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.791 -4.888 0.670 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.056 -4.494 0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.708 -5.786 -0.420 1.00 0.00 H new ATOM 364 N PHE A 19 1.674 -2.148 -0.654 1.00 0.00 N ATOM 365 CA PHE A 19 0.513 -1.698 0.095 1.00 0.00 C ATOM 366 C PHE A 19 -0.753 -1.774 -0.761 1.00 0.00 C ATOM 367 O PHE A 19 -1.864 -1.776 -0.234 1.00 0.00 O ATOM 368 CB PHE A 19 0.766 -0.241 0.482 1.00 0.00 C ATOM 369 CG PHE A 19 2.153 0.013 1.077 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.383 -0.234 2.394 1.00 0.00 C ATOM 371 CD2 PHE A 19 3.156 0.486 0.288 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.671 0.001 2.947 1.00 0.00 C ATOM 373 CE2 PHE A 19 4.442 0.720 0.841 1.00 0.00 C ATOM 374 CZ PHE A 19 4.673 0.474 2.158 1.00 0.00 C ATOM 0 H PHE A 19 2.455 -1.492 -0.664 1.00 0.00 H new ATOM 0 HA PHE A 19 0.367 -2.331 0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.640 0.386 -0.401 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.010 0.069 1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.587 -0.609 3.020 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.973 0.683 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.854 -0.196 3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.238 1.094 0.215 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.652 0.654 2.578 1.00 0.00 H new ATOM 384 N ASN A 20 -0.543 -1.834 -2.068 1.00 0.00 N ATOM 385 CA ASN A 20 -1.653 -1.908 -3.002 1.00 0.00 C ATOM 386 C ASN A 20 -2.210 -3.333 -3.012 1.00 0.00 C ATOM 387 O ASN A 20 -3.400 -3.541 -2.778 1.00 0.00 O ATOM 388 CB ASN A 20 -1.202 -1.567 -4.423 1.00 0.00 C ATOM 389 CG ASN A 20 -2.352 -0.968 -5.236 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.484 -0.885 -4.789 1.00 0.00 O ATOM 391 ND2 ASN A 20 -1.999 -0.557 -6.451 1.00 0.00 N ATOM 0 H ASN A 20 0.380 -1.833 -2.502 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.410 -1.192 -2.683 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.373 -0.861 -4.385 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.833 -2.466 -4.917 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.695 -0.142 -7.071 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.033 -0.656 -6.762 1.00 0.00 H new ATOM 398 N ASP A 21 -1.323 -4.279 -3.287 1.00 0.00 N ATOM 399 CA ASP A 21 -1.712 -5.679 -3.330 1.00 0.00 C ATOM 400 C ASP A 21 -2.352 -6.069 -1.997 1.00 0.00 C ATOM 401 O ASP A 21 -3.415 -6.687 -1.972 1.00 0.00 O ATOM 402 CB ASP A 21 -0.496 -6.580 -3.553 1.00 0.00 C ATOM 403 CG ASP A 21 0.514 -6.064 -4.579 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.732 -6.220 -4.411 1.00 0.00 O ATOM 405 OD2 ASP A 21 -0.002 -5.469 -5.601 1.00 0.00 O ATOM 0 H ASP A 21 -0.337 -4.104 -3.482 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.414 -5.809 -4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.015 -6.717 -2.600 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.845 -7.562 -3.872 1.00 0.00 H new ATOM 411 N ALA A 22 -1.678 -5.690 -0.921 1.00 0.00 N ATOM 412 CA ALA A 22 -2.167 -5.992 0.413 1.00 0.00 C ATOM 413 C ALA A 22 -3.561 -5.388 0.589 1.00 0.00 C ATOM 414 O ALA A 22 -4.308 -5.789 1.481 1.00 0.00 O ATOM 415 CB ALA A 22 -1.172 -5.472 1.452 1.00 0.00 C ATOM 0 H ALA A 22 -0.797 -5.176 -0.946 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.253 -7.069 0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.539 -5.699 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.205 -5.953 1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.061 -4.393 1.342 1.00 0.00 H new ATOM 421 N ARG A 23 -3.871 -4.434 -0.276 1.00 0.00 N ATOM 422 CA ARG A 23 -5.164 -3.770 -0.228 1.00 0.00 C ATOM 423 C ARG A 23 -6.153 -4.467 -1.164 1.00 0.00 C ATOM 424 O ARG A 23 -6.737 -3.831 -2.040 1.00 0.00 O ATOM 425 CB ARG A 23 -5.042 -2.298 -0.629 1.00 0.00 C ATOM 426 CG ARG A 23 -6.139 -1.459 0.030 1.00 0.00 C ATOM 427 CD ARG A 23 -7.481 -1.658 -0.679 1.00 0.00 C ATOM 428 NE ARG A 23 -8.419 -0.577 -0.299 1.00 0.00 N ATOM 429 CZ ARG A 23 -9.047 -0.506 0.893 1.00 0.00 C ATOM 430 NH1 ARG A 23 -8.843 -1.451 1.834 1.00 0.00 N ATOM 431 NH2 ARG A 23 -9.865 0.505 1.126 1.00 0.00 N ATOM 0 H ARG A 23 -3.250 -4.104 -1.015 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.528 -3.826 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.063 -1.918 -0.337 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.110 -2.206 -1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.233 -1.737 1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.862 -0.405 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.334 -1.661 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.903 -2.627 -0.412 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.602 0.160 -0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.209 -2.228 1.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.323 -1.388 2.732 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.014 1.216 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.348 0.574 2.022 1.00 0.00 H new ATOM 444 N ASP A 24 -6.311 -5.764 -0.947 1.00 0.00 N ATOM 445 CA ASP A 24 -7.220 -6.554 -1.761 1.00 0.00 C ATOM 446 C ASP A 24 -7.951 -7.561 -0.870 1.00 0.00 C ATOM 447 O ASP A 24 -9.132 -7.388 -0.571 1.00 0.00 O ATOM 448 CB ASP A 24 -6.460 -7.337 -2.833 1.00 0.00 C ATOM 449 CG ASP A 24 -6.288 -6.606 -4.166 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.622 -5.562 -4.241 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.878 -7.159 -5.171 1.00 0.00 O ATOM 0 H ASP A 24 -5.825 -6.288 -0.219 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.922 -5.872 -2.241 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.474 -7.591 -2.445 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.983 -8.276 -3.015 1.00 0.00 H new ATOM 457 N ILE A 25 -7.218 -8.590 -0.470 1.00 0.00 N ATOM 458 CA ILE A 25 -7.783 -9.624 0.380 1.00 0.00 C ATOM 459 C ILE A 25 -6.659 -10.300 1.167 1.00 0.00 C ATOM 460 O ILE A 25 -6.654 -10.272 2.398 1.00 0.00 O ATOM 461 CB ILE A 25 -8.626 -10.597 -0.447 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.171 -10.612 -1.908 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.117 -10.281 -0.314 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.076 -9.732 -2.772 1.00 0.00 C ATOM 0 H ILE A 25 -6.239 -8.730 -0.719 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.466 -9.187 1.109 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.474 -11.601 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.142 -10.259 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.183 -11.634 -2.286 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.693 -10.987 -0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.414 -10.363 0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.307 -9.267 -0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.731 -9.760 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -10.100 -10.102 -2.721 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -9.043 -8.706 -2.406 1.00 0.00 H new ATOM 476 N ILE A 26 -5.734 -10.892 0.426 1.00 0.00 N ATOM 477 CA ILE A 26 -4.607 -11.574 1.040 1.00 0.00 C ATOM 478 C ILE A 26 -3.377 -11.428 0.142 1.00 0.00 C ATOM 479 O ILE A 26 -2.705 -12.413 -0.160 1.00 0.00 O ATOM 480 CB ILE A 26 -4.968 -13.026 1.358 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.156 -13.098 2.320 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.753 -13.790 1.891 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.482 -13.071 1.557 1.00 0.00 C ATOM 0 H ILE A 26 -5.742 -10.914 -0.594 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.359 -11.115 1.997 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.273 -13.512 0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.093 -14.010 2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.116 -12.260 3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.037 -14.819 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.962 -13.783 1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.394 -13.312 2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.310 -13.123 2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.553 -12.147 0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.529 -13.923 0.879 1.00 0.00 H new ATOM 495 N GLN A 27 -3.120 -10.193 -0.260 1.00 0.00 N ATOM 496 CA GLN A 27 -1.984 -9.906 -1.119 1.00 0.00 C ATOM 497 C GLN A 27 -2.157 -10.590 -2.476 1.00 0.00 C ATOM 498 O GLN A 27 -1.236 -10.605 -3.290 1.00 0.00 O ATOM 499 CB GLN A 27 -0.673 -10.331 -0.454 1.00 0.00 C ATOM 500 CG GLN A 27 0.531 -9.937 -1.311 1.00 0.00 C ATOM 501 CD GLN A 27 1.296 -11.175 -1.785 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.297 -11.528 -2.952 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.944 -11.813 -0.814 1.00 0.00 N ATOM 0 H GLN A 27 -3.679 -9.379 -0.007 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.939 -8.829 -1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.592 -9.866 0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.674 -11.410 -0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.195 -9.361 -2.173 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.196 -9.292 -0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.901 -11.463 0.143 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.484 -12.652 -1.027 1.00 0.00 H new ATOM 512 N ARG A 28 -3.345 -11.141 -2.677 1.00 0.00 N ATOM 513 CA ARG A 28 -3.651 -11.825 -3.922 1.00 0.00 C ATOM 514 C ARG A 28 -2.847 -13.122 -4.027 1.00 0.00 C ATOM 515 O ARG A 28 -2.106 -13.322 -4.988 1.00 0.00 O ATOM 516 CB ARG A 28 -3.337 -10.939 -5.130 1.00 0.00 C ATOM 517 CG ARG A 28 -4.055 -9.593 -5.023 1.00 0.00 C ATOM 518 CD ARG A 28 -3.088 -8.435 -5.278 1.00 0.00 C ATOM 519 NE ARG A 28 -3.690 -7.470 -6.226 1.00 0.00 N ATOM 520 CZ ARG A 28 -2.977 -6.668 -7.045 1.00 0.00 C ATOM 521 NH1 ARG A 28 -1.629 -6.706 -7.038 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.621 -5.844 -7.851 1.00 0.00 N ATOM 0 H ARG A 28 -4.107 -11.128 -1.999 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.717 -12.053 -3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.261 -10.777 -5.197 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.641 -11.446 -6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.872 -9.554 -5.743 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.498 -9.491 -4.032 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.851 -7.935 -4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.150 -8.816 -5.681 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.707 -7.407 -6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.140 -7.344 -6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.098 -6.096 -7.660 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.641 -5.821 -7.848 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.099 -5.231 -8.477 1.00 0.00 H new ATOM 535 N MET A 29 -3.019 -13.970 -3.023 1.00 0.00 N ATOM 536 CA MET A 29 -2.318 -15.243 -2.990 1.00 0.00 C ATOM 537 C MET A 29 -3.156 -16.312 -2.287 1.00 0.00 C ATOM 538 O MET A 29 -3.238 -17.447 -2.753 1.00 0.00 O ATOM 539 CB MET A 29 -0.986 -15.073 -2.256 1.00 0.00 C ATOM 540 CG MET A 29 -1.179 -15.174 -0.740 1.00 0.00 C ATOM 541 SD MET A 29 0.385 -14.949 0.090 1.00 0.00 S ATOM 542 CE MET A 29 0.810 -16.650 0.418 1.00 0.00 C ATOM 0 H MET A 29 -3.633 -13.801 -2.227 1.00 0.00 H new ATOM 0 HA MET A 29 -2.139 -15.565 -4.016 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.283 -15.837 -2.589 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.549 -14.107 -2.507 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.890 -14.419 -0.404 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.600 -16.146 -0.483 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.768 -16.692 0.937 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.039 -17.104 1.041 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.883 -17.195 -0.523 1.00 0.00 H new ATOM 552 N HIS A 30 -3.758 -15.912 -1.176 1.00 0.00 N ATOM 553 CA HIS A 30 -4.587 -16.821 -0.405 1.00 0.00 C ATOM 554 C HIS A 30 -6.003 -16.842 -0.984 1.00 0.00 C ATOM 555 O HIS A 30 -6.911 -17.428 -0.395 1.00 0.00 O ATOM 556 CB HIS A 30 -4.560 -16.455 1.080 1.00 0.00 C ATOM 557 CG HIS A 30 -5.004 -17.569 1.997 1.00 0.00 C ATOM 558 ND1 HIS A 30 -4.524 -18.863 1.891 1.00 0.00 N ATOM 559 CD2 HIS A 30 -5.887 -17.571 3.036 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.099 -19.601 2.828 1.00 0.00 C ATOM 561 NE2 HIS A 30 -5.944 -18.798 3.538 1.00 0.00 N ATOM 0 H HIS A 30 -3.687 -14.970 -0.792 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.187 -17.832 -0.478 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.547 -16.157 1.352 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.201 -15.588 1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.446 -16.718 3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.929 -20.654 3.000 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.523 -19.092 4.324 1.00 0.00 H new ATOM 569 N LEU A 31 -6.148 -16.197 -2.132 1.00 0.00 N ATOM 570 CA LEU A 31 -7.438 -16.134 -2.798 1.00 0.00 C ATOM 571 C LEU A 31 -7.827 -17.533 -3.280 1.00 0.00 C ATOM 572 O LEU A 31 -7.182 -18.518 -2.923 1.00 0.00 O ATOM 573 CB LEU A 31 -7.415 -15.084 -3.910 1.00 0.00 C ATOM 574 CG LEU A 31 -7.854 -13.674 -3.511 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.587 -12.677 -4.640 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.318 -13.659 -3.067 1.00 0.00 C ATOM 0 H LEU A 31 -5.393 -15.713 -2.618 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.212 -15.810 -2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.402 -15.028 -4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.058 -15.428 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.256 -13.360 -2.656 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.908 -11.682 -4.331 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.521 -12.660 -4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.142 -12.977 -5.529 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.604 -12.644 -2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.950 -14.002 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.445 -14.319 -2.209 1.00 0.00 H new ATOM 588 N ARG A 32 -8.879 -17.576 -4.084 1.00 0.00 N ATOM 589 CA ARG A 32 -9.362 -18.838 -4.618 1.00 0.00 C ATOM 590 C ARG A 32 -8.825 -19.055 -6.034 1.00 0.00 C ATOM 591 O ARG A 32 -7.811 -19.725 -6.222 1.00 0.00 O ATOM 592 CB ARG A 32 -10.891 -18.875 -4.649 1.00 0.00 C ATOM 593 CG ARG A 32 -11.438 -19.833 -3.587 1.00 0.00 C ATOM 594 CD ARG A 32 -11.113 -21.285 -3.941 1.00 0.00 C ATOM 595 NE ARG A 32 -12.362 -22.072 -4.041 1.00 0.00 N ATOM 596 CZ ARG A 32 -12.407 -23.422 -4.047 1.00 0.00 C ATOM 597 NH1 ARG A 32 -11.272 -24.146 -3.960 1.00 0.00 N ATOM 598 NH2 ARG A 32 -13.579 -24.022 -4.141 1.00 0.00 N ATOM 0 H ARG A 32 -9.411 -16.757 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.004 -19.633 -3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.286 -17.874 -4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.231 -19.188 -5.636 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.010 -19.587 -2.615 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.517 -19.709 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.571 -21.325 -4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.461 -21.716 -3.181 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.244 -21.564 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.370 -23.674 -3.889 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.315 -25.165 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.432 -23.467 -4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.631 -25.041 -4.147 1.00 0.00 H new ATOM 611 N GLN A 33 -9.529 -18.473 -6.995 1.00 0.00 N ATOM 612 CA GLN A 33 -9.135 -18.594 -8.388 1.00 0.00 C ATOM 613 C GLN A 33 -8.361 -19.895 -8.610 1.00 0.00 C ATOM 614 O GLN A 33 -7.203 -19.869 -9.025 1.00 0.00 O ATOM 615 CB GLN A 33 -8.314 -17.383 -8.833 1.00 0.00 C ATOM 616 CG GLN A 33 -7.244 -17.036 -7.796 1.00 0.00 C ATOM 617 CD GLN A 33 -7.615 -15.766 -7.028 1.00 0.00 C ATOM 618 OE1 GLN A 33 -6.772 -14.978 -6.634 1.00 0.00 O ATOM 619 NE2 GLN A 33 -8.923 -15.613 -6.838 1.00 0.00 N ATOM 0 H GLN A 33 -10.369 -17.917 -6.836 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.037 -18.623 -8.999 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -7.841 -17.592 -9.793 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -8.973 -16.527 -8.982 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -7.126 -17.865 -7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.283 -16.898 -8.292 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.575 -16.311 -7.195 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.273 -14.797 -6.336 1.00 0.00 H new ATOM 628 N TYR A 34 -9.030 -21.002 -8.324 1.00 0.00 N ATOM 629 CA TYR A 34 -8.419 -22.310 -8.487 1.00 0.00 C ATOM 630 C TYR A 34 -8.651 -22.851 -9.899 1.00 0.00 C ATOM 631 O TYR A 34 -8.699 -24.063 -10.103 1.00 0.00 O ATOM 632 CB TYR A 34 -9.115 -23.229 -7.481 1.00 0.00 C ATOM 633 CG TYR A 34 -10.405 -23.862 -8.005 1.00 0.00 C ATOM 634 CD1 TYR A 34 -11.193 -23.176 -8.908 1.00 0.00 C ATOM 635 CD2 TYR A 34 -10.782 -25.117 -7.575 1.00 0.00 C ATOM 636 CE1 TYR A 34 -12.407 -23.771 -9.401 1.00 0.00 C ATOM 637 CE2 TYR A 34 -11.997 -25.713 -8.068 1.00 0.00 C ATOM 638 CZ TYR A 34 -12.749 -25.010 -8.958 1.00 0.00 C ATOM 639 OH TYR A 34 -13.897 -25.573 -9.424 1.00 0.00 O ATOM 0 H TYR A 34 -9.990 -21.020 -7.980 1.00 0.00 H new ATOM 0 HA TYR A 34 -7.342 -22.253 -8.326 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -8.425 -24.022 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.342 -22.659 -6.580 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -10.898 -22.193 -9.244 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -10.166 -25.653 -6.868 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -13.032 -23.245 -10.107 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -12.304 -26.695 -7.739 1.00 0.00 H new ATOM 0 HH TYR A 34 -14.013 -26.459 -9.022 1.00 0.00 H new ATOM 649 N GLU A 35 -8.787 -21.926 -10.838 1.00 0.00 N ATOM 650 CA GLU A 35 -9.013 -22.295 -12.225 1.00 0.00 C ATOM 651 C GLU A 35 -7.710 -22.784 -12.862 1.00 0.00 C ATOM 652 O GLU A 35 -7.730 -23.414 -13.919 1.00 0.00 O ATOM 653 CB GLU A 35 -9.603 -21.126 -13.014 1.00 0.00 C ATOM 654 CG GLU A 35 -10.806 -21.577 -13.846 1.00 0.00 C ATOM 655 CD GLU A 35 -10.620 -21.214 -15.321 1.00 0.00 C ATOM 656 OE1 GLU A 35 -10.016 -20.178 -15.633 1.00 0.00 O ATOM 657 OE2 GLU A 35 -11.129 -22.055 -16.156 1.00 0.00 O ATOM 0 H GLU A 35 -8.745 -20.922 -10.665 1.00 0.00 H new ATOM 0 HA GLU A 35 -9.737 -23.110 -12.251 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.907 -20.336 -12.327 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.841 -20.703 -13.669 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -10.938 -22.654 -13.747 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -11.713 -21.108 -13.464 1.00 0.00 H new ATOM 665 N LEU A 36 -6.609 -22.476 -12.194 1.00 0.00 N ATOM 666 CA LEU A 36 -5.300 -22.877 -12.681 1.00 0.00 C ATOM 667 C LEU A 36 -4.942 -24.247 -12.101 1.00 0.00 C ATOM 668 O LEU A 36 -4.098 -24.956 -12.648 1.00 0.00 O ATOM 669 CB LEU A 36 -4.262 -21.793 -12.383 1.00 0.00 C ATOM 670 CG LEU A 36 -3.296 -22.087 -11.234 1.00 0.00 C ATOM 671 CD1 LEU A 36 -4.056 -22.380 -9.940 1.00 0.00 C ATOM 672 CD2 LEU A 36 -2.334 -23.218 -11.603 1.00 0.00 C ATOM 0 H LEU A 36 -6.596 -21.953 -11.318 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.314 -22.983 -13.766 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.678 -21.619 -13.287 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.789 -20.865 -12.160 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.693 -21.196 -11.058 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.346 -22.586 -9.139 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.665 -21.516 -9.672 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.700 -23.247 -10.085 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.658 -23.407 -10.769 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.902 -24.122 -11.822 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.755 -22.932 -12.481 1.00 0.00 H new ATOM 684 N LEU A 37 -5.601 -24.578 -11.000 1.00 0.00 N ATOM 685 CA LEU A 37 -5.363 -25.851 -10.341 1.00 0.00 C ATOM 686 C LEU A 37 -5.165 -26.940 -11.397 1.00 0.00 C ATOM 687 O LEU A 37 -5.951 -27.048 -12.337 1.00 0.00 O ATOM 688 CB LEU A 37 -6.483 -26.157 -9.345 1.00 0.00 C ATOM 689 CG LEU A 37 -7.556 -27.138 -9.822 1.00 0.00 C ATOM 690 CD1 LEU A 37 -7.003 -28.562 -9.894 1.00 0.00 C ATOM 691 CD2 LEU A 37 -8.806 -27.052 -8.945 1.00 0.00 C ATOM 0 H LEU A 37 -6.299 -23.987 -10.548 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.447 -25.808 -9.752 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -6.034 -26.555 -8.435 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.970 -25.219 -9.077 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.852 -26.856 -10.832 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.786 -29.239 -10.236 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.166 -28.593 -10.592 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.662 -28.870 -8.906 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.553 -27.759 -9.306 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.545 -27.294 -7.915 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.212 -26.042 -8.989 1.00 0.00 H new TER 703 LEU A 37