USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 196 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 12 SER OG : rot 128:sc= 0.299 USER MOD Set 1.2: A 17 ASN : amide:sc= -5.3! C(o=-5!,f=-4!) USER MOD Set 2.1: A 5 CYS SG : rot 147:sc= -0.501 USER MOD Set 2.2: A 8 CYS SG : rot -47:sc= 0.511 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -1.97 K(o=-4.5,f=-6.8!) USER MOD Set 2.4: A 25 LYS NZ :NH3+ -123:sc= 0 (180deg=0) USER MOD Set 2.5: A 26 HIS : no HD1:sc= -2.55! K(o=-4.5!,f=-5.5) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -4.7 K(o=-4.7,f=-2.8) USER MOD Single : A 6 GLN : amide:sc= -0.397 K(o=-0.4,f=0.37) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.385 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0599 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.115 (180deg=-0.353) USER MOD Single : A 20 THR OG1 : rot 96:sc= 0.724 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -38:sc= 0.951 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.710 5.290 -2.780 1.00 0.00 N ATOM 40 CA TYR A 3 -6.245 5.118 -2.568 1.00 0.00 C ATOM 41 C TYR A 3 -6.145 4.005 -1.525 1.00 0.00 C ATOM 42 O TYR A 3 -5.911 4.265 -0.359 1.00 0.00 O ATOM 43 CB TYR A 3 -5.619 6.419 -2.021 1.00 0.00 C ATOM 44 CG TYR A 3 -5.532 7.505 -3.110 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.663 8.058 -3.681 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.290 7.945 -3.534 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.552 9.030 -4.655 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.180 8.916 -4.506 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.311 9.466 -5.074 1.00 0.00 C ATOM 50 OH TYR A 3 -5.197 10.439 -6.047 1.00 0.00 O ATOM 0 HA TYR A 3 -5.716 4.881 -3.491 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.214 6.787 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.622 6.210 -1.634 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.641 7.727 -3.363 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.397 7.523 -3.098 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.444 9.453 -5.093 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.203 9.248 -4.825 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.249 10.623 -6.216 1.00 0.00 H new ATOM 60 N GLN A 4 -6.352 2.805 -2.013 1.00 0.00 N ATOM 61 CA GLN A 4 -6.296 1.587 -1.152 1.00 0.00 C ATOM 62 C GLN A 4 -5.281 0.599 -1.764 1.00 0.00 C ATOM 63 O GLN A 4 -5.151 0.486 -2.968 1.00 0.00 O ATOM 64 CB GLN A 4 -7.744 1.023 -1.096 1.00 0.00 C ATOM 65 CG GLN A 4 -7.919 -0.018 0.034 1.00 0.00 C ATOM 66 CD GLN A 4 -7.337 -1.374 -0.345 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.796 -2.030 -1.258 1.00 0.00 O ATOM 68 NE2 GLN A 4 -6.323 -1.828 0.337 1.00 0.00 N ATOM 0 H GLN A 4 -6.562 2.618 -2.994 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.959 1.790 -0.135 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.446 1.843 -0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.991 0.564 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.433 0.345 0.940 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.979 -0.129 0.263 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.937 -1.278 1.104 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.916 -2.734 0.104 1.00 0.00 H new ATOM 77 N CYS A 5 -4.599 -0.084 -0.883 1.00 0.00 N ATOM 78 CA CYS A 5 -3.557 -1.098 -1.242 1.00 0.00 C ATOM 79 C CYS A 5 -4.124 -2.303 -2.020 1.00 0.00 C ATOM 80 O CYS A 5 -5.315 -2.532 -2.027 1.00 0.00 O ATOM 81 CB CYS A 5 -2.916 -1.549 0.080 1.00 0.00 C ATOM 82 SG CYS A 5 -1.616 -2.803 0.016 1.00 0.00 S ATOM 0 H CYS A 5 -4.728 0.025 0.123 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.827 -0.649 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.503 -0.666 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.711 -1.926 0.724 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.756 -2.585 0.966 1.00 0.00 H new ATOM 87 N GLN A 6 -3.251 -3.045 -2.656 1.00 0.00 N ATOM 88 CA GLN A 6 -3.684 -4.249 -3.446 1.00 0.00 C ATOM 89 C GLN A 6 -2.885 -5.470 -2.970 1.00 0.00 C ATOM 90 O GLN A 6 -2.484 -6.314 -3.749 1.00 0.00 O ATOM 91 CB GLN A 6 -3.427 -3.979 -4.951 1.00 0.00 C ATOM 92 CG GLN A 6 -4.347 -2.864 -5.498 1.00 0.00 C ATOM 93 CD GLN A 6 -5.817 -3.303 -5.411 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.468 -3.164 -4.395 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.377 -3.844 -6.457 1.00 0.00 N ATOM 0 H GLN A 6 -2.246 -2.869 -2.664 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.746 -4.444 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.385 -3.695 -5.097 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.590 -4.896 -5.518 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.199 -1.947 -4.928 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.086 -2.642 -6.533 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.841 -3.966 -7.316 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.351 -4.145 -6.416 1.00 0.00 H new ATOM 104 N TYR A 7 -2.683 -5.512 -1.676 1.00 0.00 N ATOM 105 CA TYR A 7 -1.922 -6.631 -1.040 1.00 0.00 C ATOM 106 C TYR A 7 -2.549 -7.084 0.278 1.00 0.00 C ATOM 107 O TYR A 7 -2.722 -8.268 0.493 1.00 0.00 O ATOM 108 CB TYR A 7 -0.493 -6.157 -0.806 1.00 0.00 C ATOM 109 CG TYR A 7 0.192 -5.920 -2.162 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.577 -6.993 -2.944 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.423 -4.639 -2.627 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.181 -6.791 -4.166 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.026 -4.438 -3.849 1.00 0.00 C ATOM 114 CZ TYR A 7 1.409 -5.511 -4.627 1.00 0.00 C ATOM 115 OH TYR A 7 2.015 -5.307 -5.851 1.00 0.00 O ATOM 0 H TYR A 7 -3.020 -4.805 -1.023 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.943 -7.493 -1.707 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.494 -5.238 -0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.060 -6.900 -0.231 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.403 -8.000 -2.594 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.129 -3.790 -2.028 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.477 -7.639 -4.766 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.200 -3.432 -4.201 1.00 0.00 H new ATOM 0 HH TYR A 7 2.097 -4.345 -6.019 1.00 0.00 H new ATOM 125 N CYS A 8 -2.868 -6.130 1.121 1.00 0.00 N ATOM 126 CA CYS A 8 -3.485 -6.459 2.448 1.00 0.00 C ATOM 127 C CYS A 8 -4.961 -6.046 2.527 1.00 0.00 C ATOM 128 O CYS A 8 -5.804 -6.915 2.627 1.00 0.00 O ATOM 129 CB CYS A 8 -2.676 -5.746 3.546 1.00 0.00 C ATOM 130 SG CYS A 8 -2.559 -3.940 3.479 1.00 0.00 S ATOM 0 H CYS A 8 -2.728 -5.135 0.947 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.457 -7.540 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.109 -6.017 4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.663 -6.147 3.528 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.252 -3.570 2.271 1.00 0.00 H new ATOM 135 N GLU A 9 -5.197 -4.752 2.469 1.00 0.00 N ATOM 136 CA GLU A 9 -6.550 -4.082 2.527 1.00 0.00 C ATOM 137 C GLU A 9 -6.474 -2.793 3.382 1.00 0.00 C ATOM 138 O GLU A 9 -7.356 -2.495 4.165 1.00 0.00 O ATOM 139 CB GLU A 9 -7.657 -5.014 3.162 1.00 0.00 C ATOM 140 CG GLU A 9 -7.322 -5.432 4.630 1.00 0.00 C ATOM 141 CD GLU A 9 -8.353 -6.471 5.102 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.505 -6.084 5.233 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.930 -7.597 5.304 1.00 0.00 O ATOM 0 H GLU A 9 -4.438 -4.077 2.376 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.825 -3.856 1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.616 -4.496 3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.768 -5.909 2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.316 -5.849 4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.340 -4.560 5.283 1.00 0.00 H new ATOM 150 N LEU A 10 -5.409 -2.052 3.194 1.00 0.00 N ATOM 151 CA LEU A 10 -5.219 -0.773 3.959 1.00 0.00 C ATOM 152 C LEU A 10 -5.596 0.383 3.032 1.00 0.00 C ATOM 153 O LEU A 10 -5.138 0.418 1.909 1.00 0.00 O ATOM 154 CB LEU A 10 -3.729 -0.692 4.390 1.00 0.00 C ATOM 155 CG LEU A 10 -3.407 0.604 5.215 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.071 0.389 5.957 1.00 0.00 C ATOM 157 CD2 LEU A 10 -3.194 1.843 4.294 1.00 0.00 C ATOM 0 H LEU A 10 -4.658 -2.277 2.541 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.843 -0.727 4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.479 -1.569 4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.096 -0.720 3.503 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.248 0.783 5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.829 1.280 6.537 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.160 -0.467 6.626 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.278 0.202 5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.974 2.718 4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.361 1.654 3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.099 2.025 3.714 1.00 0.00 H new ATOM 169 N ARG A 11 -6.415 1.287 3.517 1.00 0.00 N ATOM 170 CA ARG A 11 -6.838 2.455 2.681 1.00 0.00 C ATOM 171 C ARG A 11 -6.495 3.764 3.397 1.00 0.00 C ATOM 172 O ARG A 11 -6.474 3.812 4.613 1.00 0.00 O ATOM 173 CB ARG A 11 -8.374 2.383 2.419 1.00 0.00 C ATOM 174 CG ARG A 11 -9.210 2.785 3.660 1.00 0.00 C ATOM 175 CD ARG A 11 -10.705 2.657 3.323 1.00 0.00 C ATOM 176 NE ARG A 11 -11.478 3.393 4.372 1.00 0.00 N ATOM 177 CZ ARG A 11 -12.215 4.427 4.049 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.760 5.296 3.187 1.00 0.00 N ATOM 179 NH2 ARG A 11 -13.387 4.561 4.604 1.00 0.00 N ATOM 0 H ARG A 11 -6.809 1.266 4.458 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.308 2.423 1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.628 3.039 1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.640 1.370 2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.959 2.145 4.506 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.977 3.808 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.910 3.072 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.002 1.608 3.296 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.431 3.088 5.344 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.838 5.167 2.771 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.327 6.104 2.930 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.715 3.868 5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.976 5.359 4.366 1.00 0.00 H new ATOM 193 N SER A 12 -6.234 4.782 2.616 1.00 0.00 N ATOM 194 CA SER A 12 -5.893 6.120 3.184 1.00 0.00 C ATOM 195 C SER A 12 -6.759 7.237 2.588 1.00 0.00 C ATOM 196 O SER A 12 -7.403 7.946 3.334 1.00 0.00 O ATOM 197 CB SER A 12 -4.403 6.398 2.920 1.00 0.00 C ATOM 198 OG SER A 12 -4.178 6.266 1.522 1.00 0.00 O ATOM 0 H SER A 12 -6.243 4.741 1.597 1.00 0.00 H new ATOM 0 HA SER A 12 -6.093 6.105 4.255 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.136 7.399 3.257 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.779 5.697 3.475 1.00 0.00 H new ATOM 0 HG SER A 12 -3.719 7.065 1.188 1.00 0.00 H new ATOM 204 N ALA A 13 -6.727 7.331 1.276 1.00 0.00 N ATOM 205 CA ALA A 13 -7.482 8.341 0.437 1.00 0.00 C ATOM 206 C ALA A 13 -6.484 9.220 -0.330 1.00 0.00 C ATOM 207 O ALA A 13 -6.838 9.862 -1.299 1.00 0.00 O ATOM 208 CB ALA A 13 -8.360 9.315 1.274 1.00 0.00 C ATOM 0 H ALA A 13 -6.164 6.699 0.707 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.127 7.754 -0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.871 10.009 0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.098 8.745 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.727 9.874 1.964 1.00 0.00 H new ATOM 214 N ASP A 14 -5.261 9.217 0.139 1.00 0.00 N ATOM 215 CA ASP A 14 -4.175 10.026 -0.496 1.00 0.00 C ATOM 216 C ASP A 14 -2.935 9.166 -0.771 1.00 0.00 C ATOM 217 O ASP A 14 -2.919 7.981 -0.497 1.00 0.00 O ATOM 218 CB ASP A 14 -3.837 11.189 0.455 1.00 0.00 C ATOM 219 CG ASP A 14 -5.094 12.054 0.671 1.00 0.00 C ATOM 220 OD1 ASP A 14 -5.492 12.686 -0.293 1.00 0.00 O ATOM 221 OD2 ASP A 14 -5.591 12.032 1.786 1.00 0.00 O ATOM 0 H ASP A 14 -4.964 8.677 0.952 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.512 10.412 -1.458 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.480 10.801 1.409 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.033 11.794 0.036 1.00 0.00 H new ATOM 226 N SER A 15 -1.934 9.820 -1.307 1.00 0.00 N ATOM 227 CA SER A 15 -0.637 9.155 -1.648 1.00 0.00 C ATOM 228 C SER A 15 0.450 9.695 -0.698 1.00 0.00 C ATOM 229 O SER A 15 0.173 10.562 0.108 1.00 0.00 O ATOM 230 CB SER A 15 -0.316 9.485 -3.117 1.00 0.00 C ATOM 231 OG SER A 15 0.830 8.710 -3.435 1.00 0.00 O ATOM 0 H SER A 15 -1.963 10.815 -1.528 1.00 0.00 H new ATOM 0 HA SER A 15 -0.688 8.073 -1.530 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.153 9.234 -3.768 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.119 10.549 -3.247 1.00 0.00 H new ATOM 0 HG SER A 15 1.088 8.874 -4.366 1.00 0.00 H new ATOM 237 N SER A 16 1.632 9.140 -0.844 1.00 0.00 N ATOM 238 CA SER A 16 2.874 9.472 -0.052 1.00 0.00 C ATOM 239 C SER A 16 3.010 8.397 1.020 1.00 0.00 C ATOM 240 O SER A 16 4.037 7.766 1.167 1.00 0.00 O ATOM 241 CB SER A 16 2.808 10.854 0.680 1.00 0.00 C ATOM 242 OG SER A 16 2.585 11.800 -0.355 1.00 0.00 O ATOM 0 H SER A 16 1.799 8.411 -1.537 1.00 0.00 H new ATOM 0 HA SER A 16 3.711 9.518 -0.749 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.004 10.875 1.415 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.734 11.063 1.215 1.00 0.00 H new ATOM 0 HG SER A 16 2.530 12.699 0.030 1.00 0.00 H new ATOM 248 N ASN A 17 1.929 8.222 1.735 1.00 0.00 N ATOM 249 CA ASN A 17 1.876 7.214 2.832 1.00 0.00 C ATOM 250 C ASN A 17 1.646 5.822 2.225 1.00 0.00 C ATOM 251 O ASN A 17 2.374 4.893 2.510 1.00 0.00 O ATOM 252 CB ASN A 17 0.719 7.586 3.792 1.00 0.00 C ATOM 253 CG ASN A 17 -0.607 7.606 3.011 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.901 8.517 2.262 1.00 0.00 O ATOM 255 ND2 ASN A 17 -1.425 6.602 3.156 1.00 0.00 N ATOM 0 H ASN A 17 1.065 8.747 1.601 1.00 0.00 H new ATOM 0 HA ASN A 17 2.813 7.203 3.388 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.663 6.865 4.608 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.904 8.562 4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.306 6.584 2.642 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.184 5.834 3.783 1.00 0.00 H new ATOM 262 N LEU A 18 0.638 5.724 1.395 1.00 0.00 N ATOM 263 CA LEU A 18 0.299 4.431 0.735 1.00 0.00 C ATOM 264 C LEU A 18 1.471 3.954 -0.124 1.00 0.00 C ATOM 265 O LEU A 18 1.790 2.781 -0.108 1.00 0.00 O ATOM 266 CB LEU A 18 -0.976 4.658 -0.113 1.00 0.00 C ATOM 267 CG LEU A 18 -1.484 3.330 -0.751 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.944 2.331 0.341 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.678 3.642 -1.674 1.00 0.00 C ATOM 0 H LEU A 18 0.026 6.501 1.144 1.00 0.00 H new ATOM 0 HA LEU A 18 0.110 3.653 1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.759 5.084 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.767 5.383 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.667 2.881 -1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.294 1.413 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.108 2.104 1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.755 2.773 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.040 2.718 -2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.478 4.100 -1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.361 4.329 -2.459 1.00 0.00 H new ATOM 281 N LYS A 19 2.068 4.873 -0.847 1.00 0.00 N ATOM 282 CA LYS A 19 3.233 4.519 -1.721 1.00 0.00 C ATOM 283 C LYS A 19 4.250 3.783 -0.839 1.00 0.00 C ATOM 284 O LYS A 19 4.572 2.639 -1.098 1.00 0.00 O ATOM 285 CB LYS A 19 3.837 5.821 -2.302 1.00 0.00 C ATOM 286 CG LYS A 19 2.794 6.509 -3.219 1.00 0.00 C ATOM 287 CD LYS A 19 2.539 5.719 -4.543 1.00 0.00 C ATOM 288 CE LYS A 19 3.412 6.259 -5.697 1.00 0.00 C ATOM 289 NZ LYS A 19 4.865 6.047 -5.438 1.00 0.00 N ATOM 0 H LYS A 19 1.797 5.856 -0.869 1.00 0.00 H new ATOM 0 HA LYS A 19 2.939 3.882 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.126 6.493 -1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.741 5.595 -2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.854 6.615 -2.677 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.137 7.515 -3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.754 4.662 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.486 5.793 -4.816 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.132 5.764 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.218 7.323 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.403 6.232 -6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.183 6.696 -4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.024 5.065 -5.135 1.00 0.00 H new ATOM 303 N THR A 20 4.708 4.484 0.175 1.00 0.00 N ATOM 304 CA THR A 20 5.699 3.924 1.145 1.00 0.00 C ATOM 305 C THR A 20 5.239 2.537 1.621 1.00 0.00 C ATOM 306 O THR A 20 5.962 1.571 1.466 1.00 0.00 O ATOM 307 CB THR A 20 5.811 4.901 2.331 1.00 0.00 C ATOM 308 OG1 THR A 20 6.338 6.085 1.749 1.00 0.00 O ATOM 309 CG2 THR A 20 6.883 4.461 3.344 1.00 0.00 C ATOM 0 H THR A 20 4.427 5.444 0.372 1.00 0.00 H new ATOM 0 HA THR A 20 6.674 3.808 0.672 1.00 0.00 H new ATOM 0 HB THR A 20 4.848 4.985 2.835 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.604 6.695 1.528 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.927 5.179 4.163 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.629 3.477 3.738 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.853 4.415 2.850 1.00 0.00 H new ATOM 317 N HIS A 21 4.049 2.503 2.183 1.00 0.00 N ATOM 318 CA HIS A 21 3.447 1.235 2.699 1.00 0.00 C ATOM 319 C HIS A 21 3.737 0.056 1.741 1.00 0.00 C ATOM 320 O HIS A 21 4.524 -0.815 2.051 1.00 0.00 O ATOM 321 CB HIS A 21 1.925 1.496 2.864 1.00 0.00 C ATOM 322 CG HIS A 21 1.204 0.190 3.165 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.101 -0.380 4.320 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.541 -0.648 2.295 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.434 -1.482 4.197 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.073 -1.680 2.955 1.00 0.00 N ATOM 0 H HIS A 21 3.458 3.325 2.306 1.00 0.00 H new ATOM 0 HA HIS A 21 3.882 0.952 3.657 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.755 2.209 3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.523 1.942 1.954 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.485 -0.018 5.193 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.425 -0.481 1.234 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.205 -2.151 5.013 1.00 0.00 H new ATOM 334 N ILE A 22 3.088 0.083 0.602 1.00 0.00 N ATOM 335 CA ILE A 22 3.256 -0.977 -0.436 1.00 0.00 C ATOM 336 C ILE A 22 4.741 -1.282 -0.691 1.00 0.00 C ATOM 337 O ILE A 22 5.208 -2.379 -0.451 1.00 0.00 O ATOM 338 CB ILE A 22 2.562 -0.493 -1.752 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.034 -0.296 -1.504 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.795 -1.548 -2.869 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.340 0.331 -2.738 1.00 0.00 C ATOM 0 H ILE A 22 2.430 0.819 0.344 1.00 0.00 H new ATOM 0 HA ILE A 22 2.795 -1.900 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 22 2.989 0.461 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.574 -1.257 -1.275 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.884 0.345 -0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.314 -1.216 -3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.865 -1.665 -3.041 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.370 -2.504 -2.561 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.723 0.455 -2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.785 1.303 -2.951 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.470 -0.324 -3.600 1.00 0.00 H new ATOM 353 N LYS A 23 5.416 -0.268 -1.169 1.00 0.00 N ATOM 354 CA LYS A 23 6.865 -0.350 -1.496 1.00 0.00 C ATOM 355 C LYS A 23 7.738 -1.159 -0.528 1.00 0.00 C ATOM 356 O LYS A 23 8.424 -2.056 -0.972 1.00 0.00 O ATOM 357 CB LYS A 23 7.421 1.095 -1.609 1.00 0.00 C ATOM 358 CG LYS A 23 8.899 1.092 -2.110 1.00 0.00 C ATOM 359 CD LYS A 23 8.988 0.477 -3.534 1.00 0.00 C ATOM 360 CE LYS A 23 10.439 0.499 -4.031 1.00 0.00 C ATOM 361 NZ LYS A 23 10.505 -0.087 -5.402 1.00 0.00 N ATOM 0 H LYS A 23 5.002 0.646 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 23 6.921 -0.903 -2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.802 1.673 -2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.364 1.587 -0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.287 2.110 -2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.522 0.521 -1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.616 -0.548 -3.519 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.352 1.037 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.815 1.522 -4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.076 -0.067 -3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.489 -0.072 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.163 -1.069 -5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.910 0.471 -6.047 1.00 0.00 H new ATOM 375 N THR A 24 7.692 -0.849 0.747 1.00 0.00 N ATOM 376 CA THR A 24 8.548 -1.617 1.712 1.00 0.00 C ATOM 377 C THR A 24 7.858 -2.642 2.636 1.00 0.00 C ATOM 378 O THR A 24 8.524 -3.197 3.487 1.00 0.00 O ATOM 379 CB THR A 24 9.324 -0.551 2.550 1.00 0.00 C ATOM 380 OG1 THR A 24 10.365 -1.253 3.219 1.00 0.00 O ATOM 381 CG2 THR A 24 8.469 0.057 3.689 1.00 0.00 C ATOM 0 H THR A 24 7.113 -0.115 1.156 1.00 0.00 H new ATOM 0 HA THR A 24 9.185 -2.265 1.110 1.00 0.00 H new ATOM 0 HB THR A 24 9.645 0.241 1.873 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.035 -2.129 3.509 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.061 0.791 4.236 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.590 0.543 3.265 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.153 -0.734 4.369 1.00 0.00 H new ATOM 389 N LYS A 25 6.583 -2.875 2.459 1.00 0.00 N ATOM 390 CA LYS A 25 5.853 -3.866 3.324 1.00 0.00 C ATOM 391 C LYS A 25 5.389 -5.081 2.521 1.00 0.00 C ATOM 392 O LYS A 25 5.214 -6.145 3.083 1.00 0.00 O ATOM 393 CB LYS A 25 4.616 -3.205 3.966 1.00 0.00 C ATOM 394 CG LYS A 25 5.094 -2.136 4.981 1.00 0.00 C ATOM 395 CD LYS A 25 3.902 -1.430 5.661 1.00 0.00 C ATOM 396 CE LYS A 25 3.045 -2.440 6.460 1.00 0.00 C ATOM 397 NZ LYS A 25 1.950 -1.733 7.183 1.00 0.00 N ATOM 0 H LYS A 25 6.008 -2.421 1.749 1.00 0.00 H new ATOM 0 HA LYS A 25 6.551 -4.195 4.094 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.992 -2.746 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.004 -3.955 4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.720 -2.607 5.739 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.712 -1.398 4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.269 -0.650 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.286 -0.940 4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.623 -3.183 5.784 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.673 -2.976 7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.018 -1.937 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.037 -0.708 7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.030 -2.060 6.825 1.00 0.00 H new ATOM 411 N HIS A 26 5.205 -4.893 1.238 1.00 0.00 N ATOM 412 CA HIS A 26 4.745 -6.006 0.354 1.00 0.00 C ATOM 413 C HIS A 26 5.783 -6.394 -0.698 1.00 0.00 C ATOM 414 O HIS A 26 5.971 -7.564 -0.971 1.00 0.00 O ATOM 415 CB HIS A 26 3.454 -5.572 -0.339 1.00 0.00 C ATOM 416 CG HIS A 26 2.342 -5.357 0.694 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.031 -6.188 1.636 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.448 -4.314 0.847 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.035 -5.727 2.323 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.643 -4.565 1.861 1.00 0.00 N ATOM 0 H HIS A 26 5.356 -4.004 0.761 1.00 0.00 H new ATOM 0 HA HIS A 26 4.583 -6.885 0.978 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.625 -4.651 -0.897 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.148 -6.330 -1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.414 -3.428 0.230 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.587 -6.233 3.165 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.118 -3.982 2.209 1.00 0.00 H new ATOM 428 N SER A 27 6.425 -5.400 -1.253 1.00 0.00 N ATOM 429 CA SER A 27 7.461 -5.662 -2.301 1.00 0.00 C ATOM 430 C SER A 27 8.863 -5.801 -1.687 1.00 0.00 C ATOM 431 O SER A 27 9.508 -6.816 -1.865 1.00 0.00 O ATOM 432 CB SER A 27 7.413 -4.494 -3.306 1.00 0.00 C ATOM 433 OG SER A 27 8.388 -4.815 -4.288 1.00 0.00 O ATOM 0 H SER A 27 6.278 -4.416 -1.027 1.00 0.00 H new ATOM 0 HA SER A 27 7.249 -6.606 -2.803 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.423 -4.396 -3.750 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.640 -3.545 -2.820 1.00 0.00 H new ATOM 0 HG SER A 27 8.412 -4.109 -4.968 1.00 0.00 H new