USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 24 ASN : amide:sc= -0.241 K(o=-3.5,f=-5.3) USER MOD Set 1.2: A 28 ASN : amide:sc= -3.3! C(o=-3.5!,f=-4.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.53 K(o=-1.5,f=-3.3!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -15:sc= 0.22 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.4) USER MOD Single : A 17 MET CE :methyl -143:sc= -0.0288 (180deg=-1.46!) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.0622 (180deg=-0.339) USER MOD Single : A 21 LYS NZ :NH3+ 135:sc= -0.0745 (180deg=-1.08) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 87:sc= 0.0555 USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -15.693 5.137 0.522 1.00 0.00 N ATOM 43 CA ALA A 4 -14.423 5.700 0.963 1.00 0.00 C ATOM 44 C ALA A 4 -13.654 4.707 1.829 1.00 0.00 C ATOM 45 O ALA A 4 -12.442 4.549 1.682 1.00 0.00 O ATOM 46 CB ALA A 4 -14.656 6.997 1.724 1.00 0.00 C ATOM 0 HA ALA A 4 -13.822 5.914 0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.699 7.406 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.157 7.715 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.280 6.800 2.596 1.00 0.00 H new ATOM 52 N VAL A 5 -14.366 4.041 2.732 1.00 0.00 N ATOM 53 CA VAL A 5 -13.751 3.063 3.622 1.00 0.00 C ATOM 54 C VAL A 5 -13.154 1.903 2.834 1.00 0.00 C ATOM 55 O VAL A 5 -12.076 1.406 3.160 1.00 0.00 O ATOM 56 CB VAL A 5 -14.767 2.511 4.638 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.947 1.873 3.920 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.099 1.513 5.572 1.00 0.00 C ATOM 0 H VAL A 5 -15.370 4.161 2.867 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.956 3.580 4.160 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.142 3.341 5.238 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.655 1.488 4.654 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.440 2.619 3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.593 1.054 3.294 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.832 1.133 6.283 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.695 0.684 4.990 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.290 2.005 6.112 1.00 0.00 H new ATOM 68 N PHE A 6 -13.863 1.474 1.794 1.00 0.00 N ATOM 69 CA PHE A 6 -13.404 0.371 0.959 1.00 0.00 C ATOM 70 C PHE A 6 -12.072 0.709 0.295 1.00 0.00 C ATOM 71 O PHE A 6 -11.098 -0.036 0.414 1.00 0.00 O ATOM 72 CB PHE A 6 -14.450 0.042 -0.109 1.00 0.00 C ATOM 73 CG PHE A 6 -15.622 -0.734 0.420 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.699 -0.080 0.998 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.648 -2.117 0.339 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.779 -0.791 1.485 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.726 -2.833 0.824 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.792 -2.170 1.399 1.00 0.00 C ATOM 0 H PHE A 6 -14.757 1.874 1.510 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.261 -0.500 1.598 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.809 0.971 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.976 -0.530 -0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.694 0.998 1.068 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.816 -2.641 -0.108 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.612 -0.269 1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.735 -3.911 0.753 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.634 -2.728 1.781 1.00 0.00 H new ATOM 88 N THR A 7 -12.037 1.838 -0.406 1.00 0.00 N ATOM 89 CA THR A 7 -10.827 2.275 -1.091 1.00 0.00 C ATOM 90 C THR A 7 -9.723 2.611 -0.095 1.00 0.00 C ATOM 91 O THR A 7 -8.549 2.324 -0.334 1.00 0.00 O ATOM 92 CB THR A 7 -11.096 3.505 -1.977 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.951 3.781 -2.792 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.425 4.723 -1.127 1.00 0.00 C ATOM 0 H THR A 7 -12.833 2.466 -0.514 1.00 0.00 H new ATOM 0 HA THR A 7 -10.504 1.447 -1.722 1.00 0.00 H new ATOM 0 HB THR A 7 -11.952 3.285 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.130 4.564 -3.354 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.611 5.579 -1.775 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.314 4.520 -0.529 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.586 4.943 -0.467 1.00 0.00 H new ATOM 102 N ASP A 8 -10.105 3.221 1.021 1.00 0.00 N ATOM 103 CA ASP A 8 -9.147 3.595 2.055 1.00 0.00 C ATOM 104 C ASP A 8 -8.349 2.382 2.521 1.00 0.00 C ATOM 105 O ASP A 8 -7.141 2.469 2.740 1.00 0.00 O ATOM 106 CB ASP A 8 -9.869 4.233 3.243 1.00 0.00 C ATOM 107 CG ASP A 8 -9.057 4.161 4.521 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.927 4.694 4.537 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.551 3.573 5.505 1.00 0.00 O ATOM 0 H ASP A 8 -11.072 3.467 1.233 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.455 4.321 1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.088 5.276 3.014 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.825 3.732 3.395 1.00 0.00 H new ATOM 114 N ASN A 9 -9.032 1.252 2.671 1.00 0.00 N ATOM 115 CA ASN A 9 -8.386 0.021 3.113 1.00 0.00 C ATOM 116 C ASN A 9 -7.360 -0.453 2.088 1.00 0.00 C ATOM 117 O ASN A 9 -6.261 -0.878 2.446 1.00 0.00 O ATOM 118 CB ASN A 9 -9.431 -1.071 3.348 1.00 0.00 C ATOM 119 CG ASN A 9 -8.821 -2.347 3.895 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.685 -2.694 3.570 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.574 -3.054 4.729 1.00 0.00 N ATOM 0 H ASN A 9 -10.032 1.163 2.493 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.868 0.227 4.050 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.185 -0.704 4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.942 -1.289 2.410 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.216 -3.922 5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.510 -2.729 4.971 1.00 0.00 H new ATOM 128 N TYR A 10 -7.726 -0.376 0.814 1.00 0.00 N ATOM 129 CA TYR A 10 -6.839 -0.799 -0.263 1.00 0.00 C ATOM 130 C TYR A 10 -5.616 0.109 -0.349 1.00 0.00 C ATOM 131 O TYR A 10 -4.484 -0.363 -0.464 1.00 0.00 O ATOM 132 CB TYR A 10 -7.585 -0.795 -1.598 1.00 0.00 C ATOM 133 CG TYR A 10 -8.903 -1.536 -1.557 1.00 0.00 C ATOM 134 CD1 TYR A 10 -9.035 -2.720 -0.843 1.00 0.00 C ATOM 135 CD2 TYR A 10 -10.016 -1.051 -2.233 1.00 0.00 C ATOM 136 CE1 TYR A 10 -10.236 -3.401 -0.804 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.222 -1.724 -2.198 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.327 -2.898 -1.482 1.00 0.00 C ATOM 139 OH TYR A 10 -12.526 -3.572 -1.445 1.00 0.00 O ATOM 0 H TYR A 10 -8.631 -0.025 0.501 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.503 -1.813 -0.045 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.767 0.236 -1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.949 -1.243 -2.361 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.184 -3.115 -0.309 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.937 -0.132 -2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.320 -4.322 -0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.078 -1.333 -2.728 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.192 -3.084 -1.973 1.00 0.00 H new ATOM 149 N THR A 11 -5.852 1.416 -0.292 1.00 0.00 N ATOM 150 CA THR A 11 -4.771 2.391 -0.363 1.00 0.00 C ATOM 151 C THR A 11 -3.792 2.213 0.791 1.00 0.00 C ATOM 152 O THR A 11 -2.578 2.179 0.589 1.00 0.00 O ATOM 153 CB THR A 11 -5.313 3.833 -0.344 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.154 4.025 0.800 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.098 4.133 -1.612 1.00 0.00 C ATOM 0 H THR A 11 -6.782 1.824 -0.197 1.00 0.00 H new ATOM 0 HA THR A 11 -4.252 2.218 -1.306 1.00 0.00 H new ATOM 0 HB THR A 11 -4.465 4.516 -0.290 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.395 3.154 1.179 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.471 5.157 -1.576 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.448 4.014 -2.479 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.938 3.444 -1.691 1.00 0.00 H new ATOM 163 N ARG A 12 -4.327 2.099 2.002 1.00 0.00 N ATOM 164 CA ARG A 12 -3.500 1.924 3.190 1.00 0.00 C ATOM 165 C ARG A 12 -2.677 0.643 3.096 1.00 0.00 C ATOM 166 O ARG A 12 -1.494 0.625 3.440 1.00 0.00 O ATOM 167 CB ARG A 12 -4.373 1.891 4.446 1.00 0.00 C ATOM 168 CG ARG A 12 -4.917 3.253 4.846 1.00 0.00 C ATOM 169 CD ARG A 12 -5.803 3.159 6.078 1.00 0.00 C ATOM 170 NE ARG A 12 -5.969 4.454 6.732 1.00 0.00 N ATOM 171 CZ ARG A 12 -6.501 4.604 7.940 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.915 3.545 8.622 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.619 5.815 8.469 1.00 0.00 N ATOM 0 H ARG A 12 -5.330 2.125 2.186 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.817 2.771 3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.208 1.210 4.280 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.790 1.485 5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.088 3.933 5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.486 3.676 4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.780 2.769 5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.370 2.450 6.783 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.660 5.289 6.234 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.825 2.612 8.219 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.323 3.663 9.549 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.301 6.632 7.948 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.028 5.929 9.397 1.00 0.00 H new ATOM 187 N LEU A 13 -3.310 -0.427 2.628 1.00 0.00 N ATOM 188 CA LEU A 13 -2.637 -1.714 2.488 1.00 0.00 C ATOM 189 C LEU A 13 -1.552 -1.648 1.418 1.00 0.00 C ATOM 190 O LEU A 13 -0.470 -2.212 1.581 1.00 0.00 O ATOM 191 CB LEU A 13 -3.649 -2.806 2.138 1.00 0.00 C ATOM 192 CG LEU A 13 -3.070 -4.193 1.856 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.809 -4.937 3.156 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.007 -4.990 0.961 1.00 0.00 C ATOM 0 H LEU A 13 -4.288 -0.429 2.339 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.167 -1.955 3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.360 -2.891 2.960 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.212 -2.484 1.262 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.120 -4.070 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.397 -5.922 2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.098 -4.374 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.744 -5.049 3.705 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.579 -5.974 0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.972 -5.103 1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.142 -4.464 0.016 1.00 0.00 H new ATOM 206 N ARG A 14 -1.848 -0.954 0.324 1.00 0.00 N ATOM 207 CA ARG A 14 -0.898 -0.813 -0.772 1.00 0.00 C ATOM 208 C ARG A 14 0.393 -0.158 -0.292 1.00 0.00 C ATOM 209 O ARG A 14 1.484 -0.499 -0.750 1.00 0.00 O ATOM 210 CB ARG A 14 -1.512 0.014 -1.904 1.00 0.00 C ATOM 211 CG ARG A 14 -0.938 -0.309 -3.274 1.00 0.00 C ATOM 212 CD ARG A 14 0.265 0.563 -3.594 1.00 0.00 C ATOM 213 NE ARG A 14 0.398 0.807 -5.028 1.00 0.00 N ATOM 214 CZ ARG A 14 1.396 1.499 -5.567 1.00 0.00 C ATOM 215 NH1 ARG A 14 2.344 2.012 -4.794 1.00 0.00 N ATOM 216 NH2 ARG A 14 1.448 1.678 -6.880 1.00 0.00 N ATOM 0 H ARG A 14 -2.739 -0.480 0.173 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.662 -1.810 -1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.589 -0.153 -1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.357 1.072 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.647 -1.359 -3.309 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.706 -0.165 -4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.172 1.515 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.170 0.083 -3.223 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.315 0.425 -5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.308 1.876 -3.784 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.109 2.543 -5.210 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.721 1.284 -7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.215 2.209 -7.292 1.00 0.00 H new ATOM 230 N LYS A 15 0.263 0.786 0.635 1.00 0.00 N ATOM 231 CA LYS A 15 1.418 1.489 1.179 1.00 0.00 C ATOM 232 C LYS A 15 2.347 0.525 1.910 1.00 0.00 C ATOM 233 O LYS A 15 3.568 0.670 1.861 1.00 0.00 O ATOM 234 CB LYS A 15 0.964 2.598 2.131 1.00 0.00 C ATOM 235 CG LYS A 15 2.084 3.531 2.556 1.00 0.00 C ATOM 236 CD LYS A 15 2.523 4.432 1.414 1.00 0.00 C ATOM 237 CE LYS A 15 3.979 4.848 1.560 1.00 0.00 C ATOM 238 NZ LYS A 15 4.279 6.092 0.799 1.00 0.00 N ATOM 0 H LYS A 15 -0.632 1.081 1.025 1.00 0.00 H new ATOM 0 HA LYS A 15 1.966 1.934 0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.180 3.181 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.523 2.145 3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.751 4.142 3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.934 2.945 2.906 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.385 3.912 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.891 5.320 1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.209 5.003 2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.624 4.043 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.281 6.342 0.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.084 5.937 -0.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.682 6.867 1.152 1.00 0.00 H new ATOM 252 N GLN A 16 1.760 -0.457 2.586 1.00 0.00 N ATOM 253 CA GLN A 16 2.537 -1.445 3.326 1.00 0.00 C ATOM 254 C GLN A 16 3.300 -2.361 2.375 1.00 0.00 C ATOM 255 O GLN A 16 4.489 -2.615 2.565 1.00 0.00 O ATOM 256 CB GLN A 16 1.620 -2.275 4.227 1.00 0.00 C ATOM 257 CG GLN A 16 1.094 -1.509 5.430 1.00 0.00 C ATOM 258 CD GLN A 16 2.182 -0.742 6.155 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.193 0.490 6.157 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.105 -1.467 6.776 1.00 0.00 N ATOM 0 H GLN A 16 0.750 -0.590 2.637 1.00 0.00 H new ATOM 0 HA GLN A 16 3.259 -0.913 3.946 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.776 -2.636 3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.164 -3.153 4.575 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.321 -0.814 5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.623 -2.207 6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.057 -2.486 6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.862 -1.005 7.281 1.00 0.00 H new ATOM 269 N MET A 17 2.608 -2.853 1.353 1.00 0.00 N ATOM 270 CA MET A 17 3.222 -3.741 0.372 1.00 0.00 C ATOM 271 C MET A 17 4.237 -2.988 -0.481 1.00 0.00 C ATOM 272 O MET A 17 5.312 -3.506 -0.785 1.00 0.00 O ATOM 273 CB MET A 17 2.150 -4.367 -0.522 1.00 0.00 C ATOM 274 CG MET A 17 1.122 -3.368 -1.029 1.00 0.00 C ATOM 275 SD MET A 17 -0.003 -4.084 -2.242 1.00 0.00 S ATOM 276 CE MET A 17 -1.157 -4.938 -1.170 1.00 0.00 C ATOM 0 H MET A 17 1.623 -2.652 1.182 1.00 0.00 H new ATOM 0 HA MET A 17 3.743 -4.533 0.910 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.633 -4.844 -1.375 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.638 -5.152 0.034 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.546 -2.986 -0.186 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.637 -2.517 -1.475 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.460 -5.876 -1.635 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.679 -5.145 -0.212 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.035 -4.313 -1.009 1.00 0.00 H new ATOM 286 N ALA A 18 3.890 -1.764 -0.866 1.00 0.00 N ATOM 287 CA ALA A 18 4.772 -0.940 -1.683 1.00 0.00 C ATOM 288 C ALA A 18 5.950 -0.421 -0.866 1.00 0.00 C ATOM 289 O ALA A 18 7.018 -0.139 -1.409 1.00 0.00 O ATOM 290 CB ALA A 18 3.997 0.219 -2.292 1.00 0.00 C ATOM 0 H ALA A 18 3.003 -1.321 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 18 5.167 -1.560 -2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.668 0.826 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.193 -0.169 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.574 0.832 -1.496 1.00 0.00 H new ATOM 296 N VAL A 19 5.748 -0.296 0.442 1.00 0.00 N ATOM 297 CA VAL A 19 6.795 0.190 1.334 1.00 0.00 C ATOM 298 C VAL A 19 8.002 -0.741 1.322 1.00 0.00 C ATOM 299 O VAL A 19 9.143 -0.294 1.199 1.00 0.00 O ATOM 300 CB VAL A 19 6.281 0.328 2.779 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.406 0.079 3.772 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.662 1.700 2.995 1.00 0.00 C ATOM 0 H VAL A 19 4.870 -0.524 0.907 1.00 0.00 H new ATOM 0 HA VAL A 19 7.094 1.172 0.967 1.00 0.00 H new ATOM 0 HB VAL A 19 5.509 -0.424 2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.024 0.181 4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.799 -0.928 3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.202 0.805 3.609 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.304 1.780 4.021 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.411 2.470 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.827 1.835 2.308 1.00 0.00 H new ATOM 312 N LYS A 20 7.744 -2.038 1.451 1.00 0.00 N ATOM 313 CA LYS A 20 8.809 -3.034 1.454 1.00 0.00 C ATOM 314 C LYS A 20 9.611 -2.976 0.158 1.00 0.00 C ATOM 315 O LYS A 20 10.842 -3.023 0.175 1.00 0.00 O ATOM 316 CB LYS A 20 8.224 -4.435 1.641 1.00 0.00 C ATOM 317 CG LYS A 20 8.147 -4.873 3.094 1.00 0.00 C ATOM 318 CD LYS A 20 7.284 -3.930 3.915 1.00 0.00 C ATOM 319 CE LYS A 20 5.830 -4.375 3.931 1.00 0.00 C ATOM 320 NZ LYS A 20 5.644 -5.638 4.699 1.00 0.00 N ATOM 0 H LYS A 20 6.806 -2.424 1.555 1.00 0.00 H new ATOM 0 HA LYS A 20 9.478 -2.812 2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.224 -4.463 1.208 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.831 -5.150 1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.739 -5.882 3.150 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.151 -4.911 3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.663 -3.885 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.353 -2.923 3.505 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.215 -3.589 4.370 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.483 -4.518 2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.657 -5.707 5.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.867 -6.451 4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.278 -5.640 5.523 1.00 0.00 H new ATOM 334 N LYS A 21 8.908 -2.871 -0.964 1.00 0.00 N ATOM 335 CA LYS A 21 9.554 -2.803 -2.270 1.00 0.00 C ATOM 336 C LYS A 21 10.543 -1.643 -2.328 1.00 0.00 C ATOM 337 O LYS A 21 11.599 -1.746 -2.952 1.00 0.00 O ATOM 338 CB LYS A 21 8.505 -2.649 -3.373 1.00 0.00 C ATOM 339 CG LYS A 21 7.930 -3.970 -3.855 1.00 0.00 C ATOM 340 CD LYS A 21 8.943 -4.754 -4.672 1.00 0.00 C ATOM 341 CE LYS A 21 8.879 -4.380 -6.145 1.00 0.00 C ATOM 342 NZ LYS A 21 9.771 -3.232 -6.465 1.00 0.00 N ATOM 0 H LYS A 21 7.889 -2.831 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 21 10.102 -3.732 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.693 -2.022 -3.005 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.953 -2.127 -4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.614 -4.565 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.042 -3.783 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.946 -4.563 -4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.756 -5.822 -4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.163 -5.240 -6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.853 -4.128 -6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.299 -3.435 -7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.198 -2.374 -6.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.440 -3.083 -5.682 1.00 0.00 H new ATOM 356 N TYR A 22 10.194 -0.541 -1.673 1.00 0.00 N ATOM 357 CA TYR A 22 11.050 0.638 -1.651 1.00 0.00 C ATOM 358 C TYR A 22 12.326 0.371 -0.858 1.00 0.00 C ATOM 359 O TYR A 22 13.431 0.648 -1.324 1.00 0.00 O ATOM 360 CB TYR A 22 10.301 1.828 -1.048 1.00 0.00 C ATOM 361 CG TYR A 22 9.419 2.553 -2.038 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.543 1.854 -2.860 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.461 3.937 -2.153 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.735 2.512 -3.767 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.655 4.604 -3.056 1.00 0.00 C ATOM 366 CZ TYR A 22 7.795 3.887 -3.861 1.00 0.00 C ATOM 367 OH TYR A 22 6.992 4.547 -4.763 1.00 0.00 O ATOM 0 H TYR A 22 9.324 -0.440 -1.150 1.00 0.00 H new ATOM 0 HA TYR A 22 11.325 0.874 -2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.689 1.478 -0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.025 2.531 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.493 0.778 -2.788 1.00 0.00 H new ATOM 0 HD2 TYR A 22 10.135 4.501 -1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.060 1.953 -4.399 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.698 5.681 -3.131 1.00 0.00 H new ATOM 0 HH TYR A 22 7.156 5.511 -4.702 1.00 0.00 H new ATOM 377 N LEU A 23 12.164 -0.170 0.345 1.00 0.00 N ATOM 378 CA LEU A 23 13.301 -0.477 1.205 1.00 0.00 C ATOM 379 C LEU A 23 14.181 -1.555 0.581 1.00 0.00 C ATOM 380 O LEU A 23 15.408 -1.483 0.645 1.00 0.00 O ATOM 381 CB LEU A 23 12.816 -0.933 2.582 1.00 0.00 C ATOM 382 CG LEU A 23 11.711 -0.089 3.218 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.376 -0.607 4.608 1.00 0.00 C ATOM 384 CD2 LEU A 23 12.124 1.374 3.277 1.00 0.00 C ATOM 0 H LEU A 23 11.256 -0.405 0.746 1.00 0.00 H new ATOM 0 HA LEU A 23 13.895 0.430 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.459 -1.959 2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.670 -0.947 3.259 1.00 0.00 H new ATOM 0 HG LEU A 23 10.818 -0.169 2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.588 0.006 5.045 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.036 -1.640 4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.264 -0.559 5.238 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.325 1.959 3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.031 1.472 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.312 1.740 2.268 1.00 0.00 H new ATOM 396 N ASN A 24 13.545 -2.553 -0.025 1.00 0.00 N ATOM 397 CA ASN A 24 14.270 -3.646 -0.663 1.00 0.00 C ATOM 398 C ASN A 24 15.154 -3.126 -1.793 1.00 0.00 C ATOM 399 O ASN A 24 16.333 -3.471 -1.882 1.00 0.00 O ATOM 400 CB ASN A 24 13.290 -4.688 -1.206 1.00 0.00 C ATOM 401 CG ASN A 24 13.827 -5.404 -2.430 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.958 -5.890 -2.432 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.015 -5.473 -3.479 1.00 0.00 N ATOM 0 H ASN A 24 12.530 -2.627 -0.088 1.00 0.00 H new ATOM 0 HA ASN A 24 14.907 -4.113 0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 24 13.073 -5.419 -0.427 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.348 -4.201 -1.458 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.321 -5.943 -4.331 1.00 0.00 H new ATOM 0 HD22 ASN A 24 12.085 -5.056 -3.433 1.00 0.00 H new ATOM 410 N SER A 25 14.577 -2.294 -2.653 1.00 0.00 N ATOM 411 CA SER A 25 15.311 -1.728 -3.779 1.00 0.00 C ATOM 412 C SER A 25 16.352 -0.722 -3.299 1.00 0.00 C ATOM 413 O SER A 25 17.492 -0.723 -3.764 1.00 0.00 O ATOM 414 CB SER A 25 14.346 -1.053 -4.757 1.00 0.00 C ATOM 415 OG SER A 25 13.531 -2.010 -5.411 1.00 0.00 O ATOM 0 H SER A 25 13.603 -1.996 -2.592 1.00 0.00 H new ATOM 0 HA SER A 25 15.826 -2.541 -4.290 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.718 -0.342 -4.221 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.911 -0.485 -5.497 1.00 0.00 H new ATOM 0 HG SER A 25 12.740 -2.195 -4.863 1.00 0.00 H new ATOM 421 N ILE A 26 15.952 0.135 -2.366 1.00 0.00 N ATOM 422 CA ILE A 26 16.850 1.145 -1.821 1.00 0.00 C ATOM 423 C ILE A 26 18.039 0.502 -1.116 1.00 0.00 C ATOM 424 O ILE A 26 19.193 0.753 -1.466 1.00 0.00 O ATOM 425 CB ILE A 26 16.120 2.072 -0.830 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.115 2.956 -1.571 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.122 2.924 -0.066 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.014 3.494 -0.684 1.00 0.00 C ATOM 0 H ILE A 26 15.011 0.150 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 26 17.207 1.736 -2.664 1.00 0.00 H new ATOM 0 HB ILE A 26 15.575 1.457 -0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.645 3.793 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.668 2.382 -2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.591 3.574 0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.802 2.277 0.488 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.692 3.533 -0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.339 4.112 -1.276 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.458 2.663 -0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.450 4.095 0.114 1.00 0.00 H new ATOM 440 N LEU A 27 17.750 -0.332 -0.122 1.00 0.00 N ATOM 441 CA LEU A 27 18.796 -1.014 0.632 1.00 0.00 C ATOM 442 C LEU A 27 19.620 -1.919 -0.278 1.00 0.00 C ATOM 443 O LEU A 27 20.838 -2.016 -0.135 1.00 0.00 O ATOM 444 CB LEU A 27 18.180 -1.836 1.766 1.00 0.00 C ATOM 445 CG LEU A 27 17.767 -1.055 3.013 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.720 -1.825 3.803 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.980 -0.757 3.882 1.00 0.00 C ATOM 0 H LEU A 27 16.801 -0.552 0.180 1.00 0.00 H new ATOM 0 HA LEU A 27 19.457 -0.258 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.302 -2.353 1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.896 -2.603 2.062 1.00 0.00 H new ATOM 0 HG LEU A 27 17.330 -0.108 2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.438 -1.253 4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.840 -1.987 3.180 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.130 -2.788 4.109 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.667 -0.200 4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.446 -1.693 4.189 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.697 -0.164 3.315 1.00 0.00 H new ATOM 459 N ASN A 28 18.948 -2.579 -1.215 1.00 0.00 N ATOM 460 CA ASN A 28 19.619 -3.475 -2.150 1.00 0.00 C ATOM 461 C ASN A 28 20.815 -2.787 -2.799 1.00 0.00 C ATOM 462 O ASN A 28 21.830 -3.421 -3.086 1.00 0.00 O ATOM 463 CB ASN A 28 18.641 -3.947 -3.228 1.00 0.00 C ATOM 464 CG ASN A 28 17.920 -5.223 -2.836 1.00 0.00 C ATOM 465 OD1 ASN A 28 17.654 -5.462 -1.658 1.00 0.00 O ATOM 466 ND2 ASN A 28 17.601 -6.049 -3.826 1.00 0.00 N ATOM 0 H ASN A 28 17.939 -2.510 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 28 19.978 -4.339 -1.592 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.908 -3.163 -3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 28 19.183 -4.110 -4.160 1.00 0.00 H new ATOM 0 HD21 ASN A 28 17.115 -6.923 -3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.842 -5.809 -4.788 1.00 0.00 H new