USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -0.544 (180deg=-1.62!) USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.067) USER MOD Single : A 11 THR OG1 : rot -104:sc= 1.23 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.0383 X(o=0.038,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.127 -0.234 0.262 1.00 51.54 N ATOM 2 CA CYS A 1 0.699 -0.394 -1.071 1.00 1.24 C ATOM 3 C CYS A 1 -0.387 -0.705 -2.095 1.00 31.30 C ATOM 4 O CYS A 1 -0.793 0.162 -2.869 1.00 3.33 O ATOM 5 CB CYS A 1 1.748 -1.507 -1.067 1.00 41.31 C ATOM 6 SG CYS A 1 3.434 -0.933 -1.379 1.00 2.24 S ATOM 0 H1 CYS A 1 0.885 -0.023 0.942 1.00 51.54 H new ATOM 0 H2 CYS A 1 -0.559 0.548 0.254 1.00 51.54 H new ATOM 0 H3 CYS A 1 -0.354 -1.113 0.541 1.00 51.54 H new ATOM 0 HA CYS A 1 1.177 0.545 -1.350 1.00 1.24 H new ATOM 0 HB2 CYS A 1 1.721 -2.014 -0.102 1.00 41.31 H new ATOM 0 HB3 CYS A 1 1.481 -2.246 -1.823 1.00 41.31 H new ATOM 0 HG CYS A 1 4.249 -1.946 -1.354 1.00 2.24 H new ATOM 12 N PHE A 2 -0.853 -1.950 -2.095 1.00 53.24 N ATOM 13 CA PHE A 2 -1.891 -2.377 -3.027 1.00 21.13 C ATOM 14 C PHE A 2 -1.525 -1.999 -4.459 1.00 73.11 C ATOM 15 O PHE A 2 -0.396 -1.593 -4.737 1.00 52.43 O ATOM 16 CB PHE A 2 -3.235 -1.750 -2.649 1.00 64.20 C ATOM 17 CG PHE A 2 -4.356 -2.745 -2.558 1.00 60.33 C ATOM 18 CD1 PHE A 2 -5.429 -2.682 -3.433 1.00 4.10 C ATOM 19 CD2 PHE A 2 -4.338 -3.744 -1.598 1.00 4.11 C ATOM 20 CE1 PHE A 2 -6.462 -3.596 -3.353 1.00 30.35 C ATOM 21 CE2 PHE A 2 -5.368 -4.661 -1.513 1.00 21.21 C ATOM 22 CZ PHE A 2 -6.432 -4.587 -2.390 1.00 41.44 C ATOM 0 H PHE A 2 -0.529 -2.680 -1.461 1.00 53.24 H new ATOM 0 HA PHE A 2 -1.975 -3.462 -2.967 1.00 21.13 H new ATOM 0 HB2 PHE A 2 -3.133 -1.241 -1.690 1.00 64.20 H new ATOM 0 HB3 PHE A 2 -3.493 -0.991 -3.387 1.00 64.20 H new ATOM 0 HD1 PHE A 2 -5.458 -1.909 -4.187 1.00 4.10 H new ATOM 0 HD2 PHE A 2 -3.509 -3.807 -0.908 1.00 4.11 H new ATOM 0 HE1 PHE A 2 -7.292 -3.536 -4.042 1.00 30.35 H new ATOM 0 HE2 PHE A 2 -5.341 -5.435 -0.761 1.00 21.21 H new ATOM 0 HZ PHE A 2 -7.239 -5.302 -2.324 1.00 41.44 H new ATOM 32 N LEU A 3 -2.487 -2.136 -5.365 1.00 35.54 N ATOM 33 CA LEU A 3 -2.268 -1.810 -6.770 1.00 32.25 C ATOM 34 C LEU A 3 -3.379 -0.910 -7.299 1.00 55.42 C ATOM 35 O LEU A 3 -4.222 -1.324 -8.096 1.00 23.43 O ATOM 36 CB LEU A 3 -2.191 -3.090 -7.605 1.00 14.44 C ATOM 37 CG LEU A 3 -0.946 -3.952 -7.398 1.00 22.10 C ATOM 38 CD1 LEU A 3 -1.168 -4.949 -6.271 1.00 43.11 C ATOM 39 CD2 LEU A 3 -0.577 -4.674 -8.686 1.00 52.20 C ATOM 0 H LEU A 3 -3.427 -2.471 -5.152 1.00 35.54 H new ATOM 0 HA LEU A 3 -1.322 -1.274 -6.850 1.00 32.25 H new ATOM 0 HB2 LEU A 3 -3.069 -3.697 -7.385 1.00 14.44 H new ATOM 0 HB3 LEU A 3 -2.248 -2.817 -8.659 1.00 14.44 H new ATOM 0 HG LEU A 3 -0.118 -3.300 -7.120 1.00 22.10 H new ATOM 0 HD11 LEU A 3 -0.271 -5.554 -6.138 1.00 43.11 H new ATOM 0 HD12 LEU A 3 -1.383 -4.412 -5.347 1.00 43.11 H new ATOM 0 HD13 LEU A 3 -2.009 -5.597 -6.519 1.00 43.11 H new ATOM 0 HD21 LEU A 3 0.312 -5.283 -8.520 1.00 52.20 H new ATOM 0 HD22 LEU A 3 -1.404 -5.315 -8.994 1.00 52.20 H new ATOM 0 HD23 LEU A 3 -0.374 -3.942 -9.468 1.00 52.20 H new ATOM 51 N PRO A 4 -3.382 0.354 -6.849 1.00 54.04 N ATOM 52 CA PRO A 4 -4.383 1.341 -7.267 1.00 62.31 C ATOM 53 C PRO A 4 -4.214 1.756 -8.725 1.00 1.35 C ATOM 54 O PRO A 4 -3.535 2.738 -9.026 1.00 51.05 O ATOM 55 CB PRO A 4 -4.119 2.528 -6.338 1.00 41.53 C ATOM 56 CG PRO A 4 -2.687 2.394 -5.949 1.00 34.13 C ATOM 57 CD PRO A 4 -2.409 0.917 -5.899 1.00 2.02 C ATOM 0 HA PRO A 4 -5.397 0.947 -7.200 1.00 62.31 H new ATOM 0 HB2 PRO A 4 -4.305 3.475 -6.844 1.00 41.53 H new ATOM 0 HB3 PRO A 4 -4.771 2.500 -5.465 1.00 41.53 H new ATOM 0 HG2 PRO A 4 -2.038 2.889 -6.671 1.00 34.13 H new ATOM 0 HG3 PRO A 4 -2.500 2.859 -4.981 1.00 34.13 H new ATOM 0 HD2 PRO A 4 -1.384 0.691 -6.193 1.00 2.02 H new ATOM 0 HD3 PRO A 4 -2.549 0.516 -4.895 1.00 2.02 H new ATOM 65 N LYS A 5 -4.836 1.003 -9.625 1.00 41.45 N ATOM 66 CA LYS A 5 -4.756 1.294 -11.052 1.00 75.11 C ATOM 67 C LYS A 5 -6.138 1.598 -11.623 1.00 62.12 C ATOM 68 O LYS A 5 -6.444 1.237 -12.760 1.00 41.15 O ATOM 69 CB LYS A 5 -4.132 0.114 -11.800 1.00 33.51 C ATOM 70 CG LYS A 5 -4.256 -1.208 -11.062 1.00 30.23 C ATOM 71 CD LYS A 5 -4.199 -2.388 -12.017 1.00 74.15 C ATOM 72 CE LYS A 5 -2.850 -2.478 -12.712 1.00 65.25 C ATOM 73 NZ LYS A 5 -2.994 -2.626 -14.187 1.00 43.12 N ATOM 0 H LYS A 5 -5.401 0.186 -9.392 1.00 41.45 H new ATOM 0 HA LYS A 5 -4.126 2.174 -11.183 1.00 75.11 H new ATOM 0 HB2 LYS A 5 -4.607 0.021 -12.777 1.00 33.51 H new ATOM 0 HB3 LYS A 5 -3.077 0.324 -11.977 1.00 33.51 H new ATOM 0 HG2 LYS A 5 -3.454 -1.293 -10.329 1.00 30.23 H new ATOM 0 HG3 LYS A 5 -5.196 -1.231 -10.510 1.00 30.23 H new ATOM 0 HD2 LYS A 5 -4.389 -3.311 -11.469 1.00 74.15 H new ATOM 0 HD3 LYS A 5 -4.988 -2.292 -12.763 1.00 74.15 H new ATOM 0 HE2 LYS A 5 -2.268 -1.583 -12.492 1.00 65.25 H new ATOM 0 HE3 LYS A 5 -2.293 -3.326 -12.315 1.00 65.25 H new ATOM 0 HZ1 LYS A 5 -2.149 -3.094 -14.573 1.00 43.12 H new ATOM 0 HZ2 LYS A 5 -3.835 -3.201 -14.398 1.00 43.12 H new ATOM 0 HZ3 LYS A 5 -3.099 -1.687 -14.622 1.00 43.12 H new ATOM 87 N LEU A 6 -6.968 2.264 -10.828 1.00 41.34 N ATOM 88 CA LEU A 6 -8.317 2.619 -11.256 1.00 20.43 C ATOM 89 C LEU A 6 -8.312 3.156 -12.683 1.00 55.40 C ATOM 90 O LEU A 6 -9.222 2.879 -13.465 1.00 61.41 O ATOM 91 CB LEU A 6 -8.916 3.659 -10.308 1.00 54.33 C ATOM 92 CG LEU A 6 -7.947 4.711 -9.766 1.00 73.43 C ATOM 93 CD1 LEU A 6 -8.569 6.097 -9.837 1.00 31.30 C ATOM 94 CD2 LEU A 6 -7.543 4.377 -8.337 1.00 54.55 C ATOM 0 H LEU A 6 -6.731 2.569 -9.884 1.00 41.34 H new ATOM 0 HA LEU A 6 -8.930 1.718 -11.230 1.00 20.43 H new ATOM 0 HB2 LEU A 6 -9.724 4.173 -10.828 1.00 54.33 H new ATOM 0 HB3 LEU A 6 -9.363 3.136 -9.463 1.00 54.33 H new ATOM 0 HG LEU A 6 -7.051 4.706 -10.386 1.00 73.43 H new ATOM 0 HD11 LEU A 6 -7.865 6.832 -9.447 1.00 31.30 H new ATOM 0 HD12 LEU A 6 -8.807 6.336 -10.873 1.00 31.30 H new ATOM 0 HD13 LEU A 6 -9.482 6.117 -9.241 1.00 31.30 H new ATOM 0 HD21 LEU A 6 -6.853 5.136 -7.967 1.00 54.55 H new ATOM 0 HD22 LEU A 6 -8.430 4.353 -7.704 1.00 54.55 H new ATOM 0 HD23 LEU A 6 -7.056 3.402 -8.315 1.00 54.55 H new ATOM 106 N PHE A 7 -7.282 3.926 -13.017 1.00 23.03 N ATOM 107 CA PHE A 7 -7.158 4.502 -14.351 1.00 22.14 C ATOM 108 C PHE A 7 -5.845 4.081 -15.005 1.00 11.11 C ATOM 109 O PHE A 7 -5.624 4.324 -16.191 1.00 14.32 O ATOM 110 CB PHE A 7 -7.239 6.028 -14.280 1.00 12.11 C ATOM 111 CG PHE A 7 -7.948 6.646 -15.451 1.00 73.42 C ATOM 112 CD1 PHE A 7 -7.240 7.333 -16.423 1.00 64.12 C ATOM 113 CD2 PHE A 7 -9.324 6.539 -15.580 1.00 2.02 C ATOM 114 CE1 PHE A 7 -7.889 7.902 -17.503 1.00 30.04 C ATOM 115 CE2 PHE A 7 -9.979 7.106 -16.657 1.00 24.40 C ATOM 116 CZ PHE A 7 -9.261 7.789 -17.619 1.00 25.11 C ATOM 0 H PHE A 7 -6.521 4.166 -12.382 1.00 23.03 H new ATOM 0 HA PHE A 7 -7.982 4.129 -14.959 1.00 22.14 H new ATOM 0 HB2 PHE A 7 -7.753 6.314 -13.362 1.00 12.11 H new ATOM 0 HB3 PHE A 7 -6.230 6.435 -14.221 1.00 12.11 H new ATOM 0 HD1 PHE A 7 -6.167 7.425 -16.336 1.00 64.12 H new ATOM 0 HD2 PHE A 7 -9.891 6.007 -14.830 1.00 2.02 H new ATOM 0 HE1 PHE A 7 -7.324 8.434 -18.255 1.00 30.04 H new ATOM 0 HE2 PHE A 7 -11.051 7.015 -16.746 1.00 24.40 H new ATOM 0 HZ PHE A 7 -9.771 8.234 -18.460 1.00 25.11 H new ATOM 126 N ALA A 8 -4.977 3.449 -14.222 1.00 62.22 N ATOM 127 CA ALA A 8 -3.687 2.993 -14.725 1.00 22.24 C ATOM 128 C ALA A 8 -3.852 1.793 -15.651 1.00 44.15 C ATOM 129 O ALA A 8 -3.044 1.578 -16.555 1.00 64.31 O ATOM 130 CB ALA A 8 -2.763 2.645 -13.567 1.00 63.20 C ATOM 0 H ALA A 8 -5.144 3.241 -13.237 1.00 62.22 H new ATOM 0 HA ALA A 8 -3.241 3.804 -15.301 1.00 22.24 H new ATOM 0 HB1 ALA A 8 -1.803 2.306 -13.957 1.00 63.20 H new ATOM 0 HB2 ALA A 8 -2.611 3.527 -12.945 1.00 63.20 H new ATOM 0 HB3 ALA A 8 -3.212 1.852 -12.969 1.00 63.20 H new ATOM 136 N LYS A 9 -4.903 1.014 -15.422 1.00 21.25 N ATOM 137 CA LYS A 9 -5.175 -0.165 -16.236 1.00 0.31 C ATOM 138 C LYS A 9 -6.032 0.196 -17.445 1.00 61.42 C ATOM 139 O LYS A 9 -5.892 -0.398 -18.515 1.00 53.42 O ATOM 140 CB LYS A 9 -5.879 -1.236 -15.400 1.00 24.30 C ATOM 141 CG LYS A 9 -7.173 -0.759 -14.765 1.00 74.40 C ATOM 142 CD LYS A 9 -8.336 -1.671 -15.118 1.00 74.21 C ATOM 143 CE LYS A 9 -9.283 -1.849 -13.941 1.00 1.33 C ATOM 144 NZ LYS A 9 -9.798 -0.544 -13.441 1.00 43.33 N ATOM 0 H LYS A 9 -5.582 1.178 -14.678 1.00 21.25 H new ATOM 0 HA LYS A 9 -4.223 -0.559 -16.591 1.00 0.31 H new ATOM 0 HB2 LYS A 9 -6.091 -2.098 -16.033 1.00 24.30 H new ATOM 0 HB3 LYS A 9 -5.203 -1.575 -14.615 1.00 24.30 H new ATOM 0 HG2 LYS A 9 -7.055 -0.720 -13.682 1.00 74.40 H new ATOM 0 HG3 LYS A 9 -7.391 0.256 -15.098 1.00 74.40 H new ATOM 0 HD2 LYS A 9 -8.881 -1.255 -15.965 1.00 74.21 H new ATOM 0 HD3 LYS A 9 -7.955 -2.643 -15.430 1.00 74.21 H new ATOM 0 HE2 LYS A 9 -10.120 -2.479 -14.241 1.00 1.33 H new ATOM 0 HE3 LYS A 9 -8.766 -2.369 -13.134 1.00 1.33 H new ATOM 0 HZ1 LYS A 9 -10.552 -0.712 -12.744 1.00 43.33 H new ATOM 0 HZ2 LYS A 9 -9.024 -0.014 -12.992 1.00 43.33 H new ATOM 0 HZ3 LYS A 9 -10.179 0.007 -14.237 1.00 43.33 H new ATOM 158 N ILE A 10 -6.917 1.171 -17.268 1.00 45.12 N ATOM 159 CA ILE A 10 -7.793 1.611 -18.346 1.00 54.31 C ATOM 160 C ILE A 10 -7.024 2.418 -19.386 1.00 44.21 C ATOM 161 O ILE A 10 -7.398 2.460 -20.559 1.00 30.34 O ATOM 162 CB ILE A 10 -8.959 2.464 -17.811 1.00 41.00 C ATOM 163 CG1 ILE A 10 -8.509 3.912 -17.608 1.00 41.34 C ATOM 164 CG2 ILE A 10 -9.488 1.881 -16.509 1.00 63.21 C ATOM 165 CD1 ILE A 10 -8.741 4.792 -18.817 1.00 31.11 C ATOM 0 H ILE A 10 -7.046 1.671 -16.388 1.00 45.12 H new ATOM 0 HA ILE A 10 -8.195 0.711 -18.812 1.00 54.31 H new ATOM 0 HB ILE A 10 -9.764 2.453 -18.545 1.00 41.00 H new ATOM 0 HG12 ILE A 10 -9.041 4.333 -16.755 1.00 41.34 H new ATOM 0 HG13 ILE A 10 -7.448 3.923 -17.359 1.00 41.34 H new ATOM 0 HG21 ILE A 10 -10.311 2.495 -16.144 1.00 63.21 H new ATOM 0 HG22 ILE A 10 -9.842 0.865 -16.683 1.00 63.21 H new ATOM 0 HG23 ILE A 10 -8.690 1.865 -15.767 1.00 63.21 H new ATOM 0 HD11 ILE A 10 -8.399 5.804 -18.601 1.00 31.11 H new ATOM 0 HD12 ILE A 10 -8.187 4.395 -19.668 1.00 31.11 H new ATOM 0 HD13 ILE A 10 -9.805 4.812 -19.054 1.00 31.11 H new ATOM 177 N THR A 11 -5.943 3.058 -18.950 1.00 11.33 N ATOM 178 CA THR A 11 -5.119 3.864 -19.842 1.00 72.32 C ATOM 179 C THR A 11 -4.096 3.002 -20.573 1.00 74.15 C ATOM 180 O THR A 11 -3.265 2.342 -19.949 1.00 74.34 O ATOM 181 CB THR A 11 -4.381 4.976 -19.074 1.00 40.21 C ATOM 182 OG1 THR A 11 -3.728 4.427 -17.924 1.00 45.13 O ATOM 183 CG2 THR A 11 -5.348 6.068 -18.641 1.00 43.01 C ATOM 0 H THR A 11 -5.618 3.033 -17.984 1.00 11.33 H new ATOM 0 HA THR A 11 -5.792 4.320 -20.568 1.00 72.32 H new ATOM 0 HB THR A 11 -3.637 5.414 -19.739 1.00 40.21 H new ATOM 0 HG1 THR A 11 -4.234 4.661 -17.118 1.00 45.13 H new ATOM 0 HG21 THR A 11 -4.804 6.842 -18.100 1.00 43.01 H new ATOM 0 HG22 THR A 11 -5.822 6.504 -19.520 1.00 43.01 H new ATOM 0 HG23 THR A 11 -6.112 5.641 -17.992 1.00 43.01 H new ATOM 191 N LYS A 12 -4.161 3.013 -21.901 1.00 34.45 N ATOM 192 CA LYS A 12 -3.240 2.234 -22.719 1.00 25.55 C ATOM 193 C LYS A 12 -2.439 3.139 -23.649 1.00 54.23 C ATOM 194 O LYS A 12 -1.832 2.674 -24.614 1.00 40.31 O ATOM 195 CB LYS A 12 -4.007 1.193 -23.537 1.00 64.14 C ATOM 196 CG LYS A 12 -5.285 1.729 -24.158 1.00 10.10 C ATOM 197 CD LYS A 12 -4.991 2.692 -25.296 1.00 73.12 C ATOM 198 CE LYS A 12 -6.128 2.724 -26.306 1.00 51.41 C ATOM 199 NZ LYS A 12 -5.920 1.744 -27.408 1.00 2.05 N ATOM 0 H LYS A 12 -4.843 3.554 -22.433 1.00 34.45 H new ATOM 0 HA LYS A 12 -2.545 1.723 -22.053 1.00 25.55 H new ATOM 0 HB2 LYS A 12 -3.359 0.815 -24.328 1.00 64.14 H new ATOM 0 HB3 LYS A 12 -4.252 0.347 -22.895 1.00 64.14 H new ATOM 0 HG2 LYS A 12 -5.886 0.899 -24.529 1.00 10.10 H new ATOM 0 HG3 LYS A 12 -5.877 2.235 -23.395 1.00 10.10 H new ATOM 0 HD2 LYS A 12 -4.831 3.693 -24.895 1.00 73.12 H new ATOM 0 HD3 LYS A 12 -4.068 2.397 -25.795 1.00 73.12 H new ATOM 0 HE2 LYS A 12 -7.069 2.507 -25.800 1.00 51.41 H new ATOM 0 HE3 LYS A 12 -6.214 3.727 -26.724 1.00 51.41 H new ATOM 0 HZ1 LYS A 12 -6.716 1.797 -28.075 1.00 2.05 H new ATOM 0 HZ2 LYS A 12 -5.035 1.966 -27.907 1.00 2.05 H new ATOM 0 HZ3 LYS A 12 -5.863 0.784 -27.013 1.00 2.05 H new ATOM 213 N LYS A 13 -2.442 4.434 -23.353 1.00 42.52 N ATOM 214 CA LYS A 13 -1.714 5.406 -24.161 1.00 72.11 C ATOM 215 C LYS A 13 -0.669 6.136 -23.324 1.00 24.30 C ATOM 216 O LYS A 13 0.519 5.822 -23.386 1.00 62.33 O ATOM 217 CB LYS A 13 -2.685 6.416 -24.778 1.00 64.21 C ATOM 218 CG LYS A 13 -3.984 6.561 -24.005 1.00 71.03 C ATOM 219 CD LYS A 13 -4.635 7.910 -24.258 1.00 12.53 C ATOM 220 CE LYS A 13 -5.806 7.793 -25.222 1.00 65.01 C ATOM 221 NZ LYS A 13 -6.270 9.126 -25.695 1.00 54.31 N ATOM 0 H LYS A 13 -2.941 4.835 -22.559 1.00 42.52 H new ATOM 0 HA LYS A 13 -1.203 4.868 -24.959 1.00 72.11 H new ATOM 0 HB2 LYS A 13 -2.196 7.388 -24.836 1.00 64.21 H new ATOM 0 HB3 LYS A 13 -2.912 6.112 -25.800 1.00 64.21 H new ATOM 0 HG2 LYS A 13 -4.671 5.765 -24.293 1.00 71.03 H new ATOM 0 HG3 LYS A 13 -3.789 6.444 -22.939 1.00 71.03 H new ATOM 0 HD2 LYS A 13 -4.981 8.331 -23.314 1.00 12.53 H new ATOM 0 HD3 LYS A 13 -3.896 8.601 -24.664 1.00 12.53 H new ATOM 0 HE2 LYS A 13 -5.512 7.186 -26.078 1.00 65.01 H new ATOM 0 HE3 LYS A 13 -6.630 7.275 -24.731 1.00 65.01 H new ATOM 0 HZ1 LYS A 13 -7.069 9.003 -26.350 1.00 54.31 H new ATOM 0 HZ2 LYS A 13 -6.574 9.697 -24.881 1.00 54.31 H new ATOM 0 HZ3 LYS A 13 -5.492 9.611 -26.186 1.00 54.31 H new ATOM 235 N ASN A 14 -1.119 7.110 -22.540 1.00 53.04 N ATOM 236 CA ASN A 14 -0.222 7.884 -21.690 1.00 31.42 C ATOM 237 C ASN A 14 0.486 6.981 -20.684 1.00 4.51 C ATOM 238 O ASN A 14 1.519 7.350 -20.124 1.00 75.21 O ATOM 239 CB ASN A 14 -1.000 8.976 -20.953 1.00 23.11 C ATOM 240 CG ASN A 14 -0.604 10.370 -21.400 1.00 64.35 C ATOM 241 OD1 ASN A 14 -0.427 10.624 -22.592 1.00 13.40 O ATOM 242 ND2 ASN A 14 -0.462 11.280 -20.444 1.00 65.01 N ATOM 0 H ASN A 14 -2.100 7.382 -22.476 1.00 53.04 H new ATOM 0 HA ASN A 14 0.530 8.350 -22.326 1.00 31.42 H new ATOM 0 HB2 ASN A 14 -2.068 8.833 -21.120 1.00 23.11 H new ATOM 0 HB3 ASN A 14 -0.830 8.879 -19.881 1.00 23.11 H new ATOM 0 HD21 ASN A 14 -0.196 12.235 -20.684 1.00 65.01 H new ATOM 0 HD22 ASN A 14 -0.619 11.024 -19.469 1.00 65.01 H new ATOM 249 N MET A 15 -0.076 5.798 -20.460 1.00 45.04 N ATOM 250 CA MET A 15 0.504 4.842 -19.523 1.00 54.34 C ATOM 251 C MET A 15 1.311 3.779 -20.261 1.00 4.12 C ATOM 252 O MET A 15 2.487 3.565 -19.967 1.00 41.12 O ATOM 253 CB MET A 15 -0.597 4.179 -18.693 1.00 61.32 C ATOM 254 CG MET A 15 -0.073 3.418 -17.486 1.00 4.41 C ATOM 255 SD MET A 15 -0.465 4.235 -15.927 1.00 21.11 S ATOM 256 CE MET A 15 1.166 4.381 -15.201 1.00 61.03 C ATOM 0 H MET A 15 -0.932 5.478 -20.914 1.00 45.04 H new ATOM 0 HA MET A 15 1.175 5.384 -18.857 1.00 54.34 H new ATOM 0 HB2 MET A 15 -1.296 4.944 -18.355 1.00 61.32 H new ATOM 0 HB3 MET A 15 -1.157 3.494 -19.329 1.00 61.32 H new ATOM 0 HG2 MET A 15 -0.497 2.414 -17.482 1.00 4.41 H new ATOM 0 HG3 MET A 15 1.008 3.307 -17.572 1.00 4.41 H new ATOM 0 HE1 MET A 15 1.089 4.869 -14.229 1.00 61.03 H new ATOM 0 HE2 MET A 15 1.599 3.388 -15.076 1.00 61.03 H new ATOM 0 HE3 MET A 15 1.804 4.975 -15.856 1.00 61.03 H new ATOM 266 N ALA A 16 0.673 3.116 -21.219 1.00 74.11 N ATOM 267 CA ALA A 16 1.333 2.077 -21.999 1.00 72.52 C ATOM 268 C ALA A 16 2.677 2.560 -22.532 1.00 42.40 C ATOM 269 O ALA A 16 3.572 1.760 -22.807 1.00 52.11 O ATOM 270 CB ALA A 16 0.439 1.629 -23.146 1.00 15.01 C ATOM 0 H ALA A 16 -0.301 3.280 -21.474 1.00 74.11 H new ATOM 0 HA ALA A 16 1.517 1.227 -21.342 1.00 72.52 H new ATOM 0 HB1 ALA A 16 0.945 0.853 -23.720 1.00 15.01 H new ATOM 0 HB2 ALA A 16 -0.495 1.234 -22.746 1.00 15.01 H new ATOM 0 HB3 ALA A 16 0.226 2.479 -23.794 1.00 15.01 H new ATOM 276 N HIS A 17 2.813 3.875 -22.676 1.00 70.13 N ATOM 277 CA HIS A 17 4.049 4.465 -23.177 1.00 2.42 C ATOM 278 C HIS A 17 5.229 4.093 -22.284 1.00 64.15 C ATOM 279 O HIS A 17 6.385 4.176 -22.701 1.00 41.21 O ATOM 280 CB HIS A 17 3.916 5.986 -23.258 1.00 43.42 C ATOM 281 CG HIS A 17 3.947 6.516 -24.659 1.00 12.23 C ATOM 282 ND1 HIS A 17 2.807 6.778 -25.389 1.00 40.13 N ATOM 283 CD2 HIS A 17 4.988 6.835 -25.462 1.00 64.02 C ATOM 284 CE1 HIS A 17 3.146 7.233 -26.582 1.00 42.31 C ATOM 285 NE2 HIS A 17 4.464 7.278 -26.652 1.00 25.13 N ATOM 0 H HIS A 17 2.083 4.551 -22.453 1.00 70.13 H new ATOM 0 HA HIS A 17 4.233 4.070 -24.176 1.00 2.42 H new ATOM 0 HB2 HIS A 17 2.981 6.286 -22.785 1.00 43.42 H new ATOM 0 HB3 HIS A 17 4.724 6.444 -22.687 1.00 43.42 H new ATOM 0 HD1 HIS A 17 1.851 6.642 -25.059 1.00 40.13 H new ATOM 0 HD2 HIS A 17 6.036 6.756 -25.214 1.00 64.02 H new ATOM 0 HE1 HIS A 17 2.462 7.520 -27.367 1.00 42.31 H new ATOM 293 N ILE A 18 4.930 3.683 -21.056 1.00 41.44 N ATOM 294 CA ILE A 18 5.966 3.298 -20.106 1.00 44.34 C ATOM 295 C ILE A 18 6.648 2.002 -20.532 1.00 2.51 C ATOM 296 O ILE A 18 7.865 1.861 -20.411 1.00 62.14 O ATOM 297 CB ILE A 18 5.392 3.122 -18.688 1.00 63.52 C ATOM 298 CG1 ILE A 18 4.485 1.891 -18.631 1.00 61.34 C ATOM 299 CG2 ILE A 18 4.630 4.368 -18.266 1.00 54.43 C ATOM 300 CD1 ILE A 18 3.655 1.810 -17.370 1.00 31.24 C ATOM 0 H ILE A 18 3.979 3.609 -20.696 1.00 41.44 H new ATOM 0 HA ILE A 18 6.699 4.104 -20.094 1.00 44.34 H new ATOM 0 HB ILE A 18 6.219 2.974 -17.993 1.00 63.52 H new ATOM 0 HG12 ILE A 18 3.820 1.900 -19.494 1.00 61.34 H new ATOM 0 HG13 ILE A 18 5.099 0.994 -18.711 1.00 61.34 H new ATOM 0 HG21 ILE A 18 4.231 4.228 -17.262 1.00 54.43 H new ATOM 0 HG22 ILE A 18 5.303 5.226 -18.272 1.00 54.43 H new ATOM 0 HG23 ILE A 18 3.809 4.546 -18.961 1.00 54.43 H new ATOM 0 HD11 ILE A 18 3.037 0.913 -17.398 1.00 31.24 H new ATOM 0 HD12 ILE A 18 4.314 1.769 -16.503 1.00 31.24 H new ATOM 0 HD13 ILE A 18 3.015 2.689 -17.299 1.00 31.24 H new ATOM 312 N ARG A 19 5.856 1.060 -21.032 1.00 31.24 N ATOM 313 CA ARG A 19 6.383 -0.225 -21.476 1.00 41.21 C ATOM 314 C ARG A 19 7.398 -0.036 -22.600 1.00 20.52 C ATOM 315 O ARG A 19 7.277 0.881 -23.412 1.00 34.13 O ATOM 316 CB ARG A 19 5.245 -1.131 -21.949 1.00 30.10 C ATOM 317 CG ARG A 19 4.891 -2.230 -20.960 1.00 53.05 C ATOM 318 CD ARG A 19 3.781 -3.122 -21.493 1.00 75.15 C ATOM 319 NE ARG A 19 2.638 -3.176 -20.585 1.00 63.41 N ATOM 320 CZ ARG A 19 2.591 -3.955 -19.510 1.00 74.31 C ATOM 321 NH1 ARG A 19 3.616 -4.741 -19.211 1.00 13.14 N ATOM 322 NH2 ARG A 19 1.516 -3.949 -18.732 1.00 12.01 N ATOM 0 H ARG A 19 4.847 1.162 -21.140 1.00 31.24 H new ATOM 0 HA ARG A 19 6.885 -0.696 -20.631 1.00 41.21 H new ATOM 0 HB2 ARG A 19 4.360 -0.522 -22.135 1.00 30.10 H new ATOM 0 HB3 ARG A 19 5.525 -1.585 -22.900 1.00 30.10 H new ATOM 0 HG2 ARG A 19 5.775 -2.832 -20.752 1.00 53.05 H new ATOM 0 HG3 ARG A 19 4.579 -1.784 -20.015 1.00 53.05 H new ATOM 0 HD2 ARG A 19 3.454 -2.753 -22.465 1.00 75.15 H new ATOM 0 HD3 ARG A 19 4.168 -4.129 -21.648 1.00 75.15 H new ATOM 0 HE ARG A 19 1.833 -2.584 -20.787 1.00 63.41 H new ATOM 0 HH11 ARG A 19 4.444 -4.749 -19.807 1.00 13.14 H new ATOM 0 HH12 ARG A 19 3.577 -5.338 -18.385 1.00 13.14 H new ATOM 0 HH21 ARG A 19 0.725 -3.346 -18.959 1.00 12.01 H new ATOM 0 HH22 ARG A 19 1.480 -4.547 -17.907 1.00 12.01 H new TER 336 ARG A 19