USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 53 LYS NZ :NH3+ 146:sc= -0.0147 (180deg=-1.4) USER MOD Set 1.2: A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.386 X(o=-0.39,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.0913 X(o=-0.091,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.516 X(o=-0.52,f=-0.59) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN :FLIP amide:sc= 0.129 F(o=-0.65,f=0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.536 -0.085 0.049 1.00 42.51 N ATOM 2 CA ILE A 38 2.265 -0.128 -1.213 1.00 32.32 C ATOM 3 C ILE A 38 2.951 -1.477 -1.405 1.00 53.40 C ATOM 4 O ILE A 38 2.567 -2.261 -2.272 1.00 23.42 O ATOM 5 CB ILE A 38 3.322 0.989 -1.291 1.00 63.32 C ATOM 6 CG1 ILE A 38 2.663 2.358 -1.119 1.00 14.53 C ATOM 7 CG2 ILE A 38 4.070 0.918 -2.614 1.00 64.10 C ATOM 8 CD1 ILE A 38 1.592 2.647 -2.147 1.00 53.23 C ATOM 0 HA ILE A 38 1.533 0.021 -2.006 1.00 32.32 H new ATOM 0 HB ILE A 38 4.039 0.848 -0.482 1.00 63.32 H new ATOM 0 HG12 ILE A 38 2.225 2.419 -0.123 1.00 14.53 H new ATOM 0 HG13 ILE A 38 3.429 3.131 -1.178 1.00 14.53 H new ATOM 0 HG21 ILE A 38 4.814 1.714 -2.655 1.00 64.10 H new ATOM 0 HG22 ILE A 38 4.567 -0.048 -2.699 1.00 64.10 H new ATOM 0 HG23 ILE A 38 3.366 1.038 -3.437 1.00 64.10 H new ATOM 0 HD11 ILE A 38 1.169 3.635 -1.964 1.00 53.23 H new ATOM 0 HD12 ILE A 38 2.029 2.619 -3.145 1.00 53.23 H new ATOM 0 HD13 ILE A 38 0.806 1.896 -2.074 1.00 53.23 H new ATOM 20 N ALA A 39 3.966 -1.739 -0.589 1.00 64.31 N ATOM 21 CA ALA A 39 4.703 -2.994 -0.667 1.00 25.45 C ATOM 22 C ALA A 39 3.802 -4.181 -0.343 1.00 62.22 C ATOM 23 O ALA A 39 3.981 -5.273 -0.883 1.00 23.53 O ATOM 24 CB ALA A 39 5.898 -2.964 0.276 1.00 52.04 C ATOM 0 H ALA A 39 4.297 -1.099 0.133 1.00 64.31 H new ATOM 0 HA ALA A 39 5.063 -3.112 -1.689 1.00 25.45 H new ATOM 0 HB1 ALA A 39 6.439 -3.908 0.207 1.00 52.04 H new ATOM 0 HB2 ALA A 39 6.561 -2.144 -0.002 1.00 52.04 H new ATOM 0 HB3 ALA A 39 5.551 -2.818 1.299 1.00 52.04 H new ATOM 30 N ILE A 40 2.835 -3.960 0.540 1.00 13.12 N ATOM 31 CA ILE A 40 1.906 -5.012 0.934 1.00 12.35 C ATOM 32 C ILE A 40 0.934 -5.338 -0.194 1.00 71.43 C ATOM 33 O ILE A 40 0.731 -6.504 -0.536 1.00 31.43 O ATOM 34 CB ILE A 40 1.104 -4.614 2.188 1.00 61.01 C ATOM 35 CG1 ILE A 40 2.026 -4.536 3.406 1.00 23.34 C ATOM 36 CG2 ILE A 40 -0.023 -5.606 2.432 1.00 32.15 C ATOM 37 CD1 ILE A 40 2.834 -3.259 3.472 1.00 12.14 C ATOM 0 H ILE A 40 2.674 -3.062 0.996 1.00 13.12 H new ATOM 0 HA ILE A 40 2.506 -5.894 1.160 1.00 12.35 H new ATOM 0 HB ILE A 40 0.666 -3.629 2.024 1.00 61.01 H new ATOM 0 HG12 ILE A 40 1.426 -4.624 4.312 1.00 23.34 H new ATOM 0 HG13 ILE A 40 2.707 -5.387 3.391 1.00 23.34 H new ATOM 0 HG21 ILE A 40 -0.581 -5.312 3.321 1.00 32.15 H new ATOM 0 HG22 ILE A 40 -0.692 -5.616 1.571 1.00 32.15 H new ATOM 0 HG23 ILE A 40 0.395 -6.602 2.579 1.00 32.15 H new ATOM 0 HD11 ILE A 40 3.465 -3.273 4.361 1.00 12.14 H new ATOM 0 HD12 ILE A 40 3.461 -3.179 2.584 1.00 12.14 H new ATOM 0 HD13 ILE A 40 2.160 -2.404 3.519 1.00 12.14 H new ATOM 49 N LEU A 41 0.337 -4.302 -0.772 1.00 13.22 N ATOM 50 CA LEU A 41 -0.613 -4.478 -1.865 1.00 13.52 C ATOM 51 C LEU A 41 0.052 -5.150 -3.061 1.00 73.44 C ATOM 52 O LEU A 41 -0.525 -6.041 -3.685 1.00 4.25 O ATOM 53 CB LEU A 41 -1.195 -3.126 -2.283 1.00 61.14 C ATOM 54 CG LEU A 41 -2.249 -2.530 -1.349 1.00 64.40 C ATOM 55 CD1 LEU A 41 -1.596 -1.622 -0.319 1.00 21.14 C ATOM 56 CD2 LEU A 41 -3.298 -1.769 -2.145 1.00 52.03 C ATOM 0 H LEU A 41 0.494 -3.331 -0.502 1.00 13.22 H new ATOM 0 HA LEU A 41 -1.420 -5.121 -1.513 1.00 13.52 H new ATOM 0 HB2 LEU A 41 -0.375 -2.413 -2.375 1.00 61.14 H new ATOM 0 HB3 LEU A 41 -1.636 -3.234 -3.274 1.00 61.14 H new ATOM 0 HG LEU A 41 -2.744 -3.346 -0.822 1.00 64.40 H new ATOM 0 HD11 LEU A 41 -2.361 -1.207 0.337 1.00 21.14 H new ATOM 0 HD12 LEU A 41 -0.883 -2.197 0.273 1.00 21.14 H new ATOM 0 HD13 LEU A 41 -1.075 -0.811 -0.827 1.00 21.14 H new ATOM 0 HD21 LEU A 41 -4.040 -1.352 -1.464 1.00 52.03 H new ATOM 0 HD22 LEU A 41 -2.819 -0.961 -2.699 1.00 52.03 H new ATOM 0 HD23 LEU A 41 -3.788 -2.448 -2.843 1.00 52.03 H new ATOM 68 N ASN A 42 1.269 -4.719 -3.375 1.00 62.20 N ATOM 69 CA ASN A 42 2.014 -5.281 -4.496 1.00 72.30 C ATOM 70 C ASN A 42 2.458 -6.709 -4.193 1.00 2.12 C ATOM 71 O ASN A 42 2.281 -7.613 -5.010 1.00 24.05 O ATOM 72 CB ASN A 42 3.233 -4.412 -4.813 1.00 34.24 C ATOM 73 CG ASN A 42 3.672 -4.537 -6.259 1.00 30.33 C ATOM 74 OD1 ASN A 42 4.543 -5.343 -6.587 1.00 4.32 O ATOM 75 ND2 ASN A 42 3.069 -3.738 -7.131 1.00 70.43 N ATOM 0 H ASN A 42 1.761 -3.982 -2.869 1.00 62.20 H new ATOM 0 HA ASN A 42 1.355 -5.301 -5.364 1.00 72.30 H new ATOM 0 HB2 ASN A 42 2.999 -3.370 -4.596 1.00 34.24 H new ATOM 0 HB3 ASN A 42 4.058 -4.696 -4.160 1.00 34.24 H new ATOM 0 HD21 ASN A 42 3.322 -3.777 -8.118 1.00 70.43 H new ATOM 0 HD22 ASN A 42 2.352 -3.085 -6.814 1.00 70.43 H new ATOM 82 N LYS A 43 3.036 -6.905 -3.012 1.00 51.33 N ATOM 83 CA LYS A 43 3.505 -8.222 -2.598 1.00 54.14 C ATOM 84 C LYS A 43 2.361 -9.231 -2.598 1.00 72.13 C ATOM 85 O LYS A 43 2.383 -10.210 -3.346 1.00 20.15 O ATOM 86 CB LYS A 43 4.133 -8.148 -1.205 1.00 44.42 C ATOM 87 CG LYS A 43 4.394 -9.508 -0.582 1.00 73.10 C ATOM 88 CD LYS A 43 3.524 -9.736 0.643 1.00 71.01 C ATOM 89 CE LYS A 43 4.036 -8.955 1.843 1.00 23.34 C ATOM 90 NZ LYS A 43 4.705 -9.841 2.836 1.00 3.24 N ATOM 0 H LYS A 43 3.191 -6.168 -2.325 1.00 51.33 H new ATOM 0 HA LYS A 43 4.259 -8.553 -3.312 1.00 54.14 H new ATOM 0 HB2 LYS A 43 5.073 -7.600 -1.268 1.00 44.42 H new ATOM 0 HB3 LYS A 43 3.475 -7.578 -0.549 1.00 44.42 H new ATOM 0 HG2 LYS A 43 4.201 -10.289 -1.317 1.00 73.10 H new ATOM 0 HG3 LYS A 43 5.445 -9.586 -0.303 1.00 73.10 H new ATOM 0 HD2 LYS A 43 2.499 -9.437 0.423 1.00 71.01 H new ATOM 0 HD3 LYS A 43 3.502 -10.799 0.882 1.00 71.01 H new ATOM 0 HE2 LYS A 43 4.737 -8.191 1.507 1.00 23.34 H new ATOM 0 HE3 LYS A 43 3.205 -8.437 2.321 1.00 23.34 H new ATOM 0 HZ1 LYS A 43 5.040 -9.271 3.639 1.00 3.24 H new ATOM 0 HZ2 LYS A 43 4.029 -10.554 3.176 1.00 3.24 H new ATOM 0 HZ3 LYS A 43 5.514 -10.317 2.387 1.00 3.24 H new ATOM 104 N LEU A 44 1.362 -8.986 -1.757 1.00 70.25 N ATOM 105 CA LEU A 44 0.208 -9.873 -1.662 1.00 33.15 C ATOM 106 C LEU A 44 -0.374 -10.162 -3.042 1.00 4.41 C ATOM 107 O LEU A 44 -0.541 -11.320 -3.426 1.00 42.33 O ATOM 108 CB LEU A 44 -0.864 -9.252 -0.764 1.00 31.32 C ATOM 109 CG LEU A 44 -0.627 -9.367 0.742 1.00 31.54 C ATOM 110 CD1 LEU A 44 -1.728 -8.655 1.512 1.00 51.50 C ATOM 111 CD2 LEU A 44 -0.543 -10.829 1.159 1.00 51.32 C ATOM 0 H LEU A 44 1.328 -8.181 -1.132 1.00 70.25 H new ATOM 0 HA LEU A 44 0.540 -10.815 -1.225 1.00 33.15 H new ATOM 0 HB2 LEU A 44 -0.955 -8.196 -1.018 1.00 31.32 H new ATOM 0 HB3 LEU A 44 -1.821 -9.719 -0.998 1.00 31.32 H new ATOM 0 HG LEU A 44 0.323 -8.887 0.978 1.00 31.54 H new ATOM 0 HD11 LEU A 44 -1.542 -8.748 2.582 1.00 51.50 H new ATOM 0 HD12 LEU A 44 -1.742 -7.601 1.236 1.00 51.50 H new ATOM 0 HD13 LEU A 44 -2.691 -9.106 1.271 1.00 51.50 H new ATOM 0 HD21 LEU A 44 -0.374 -10.892 2.234 1.00 51.32 H new ATOM 0 HD22 LEU A 44 -1.476 -11.333 0.908 1.00 51.32 H new ATOM 0 HD23 LEU A 44 0.282 -11.310 0.633 1.00 51.32 H new ATOM 123 N CYS A 45 -0.678 -9.102 -3.783 1.00 64.11 N ATOM 124 CA CYS A 45 -1.239 -9.241 -5.122 1.00 60.42 C ATOM 125 C CYS A 45 -0.345 -10.112 -5.999 1.00 22.23 C ATOM 126 O CYS A 45 -0.819 -11.033 -6.663 1.00 62.11 O ATOM 127 CB CYS A 45 -1.422 -7.867 -5.767 1.00 11.54 C ATOM 128 SG CYS A 45 -2.391 -7.890 -7.293 1.00 43.22 S ATOM 0 H CYS A 45 -0.545 -8.137 -3.479 1.00 64.11 H new ATOM 0 HA CYS A 45 -2.212 -9.725 -5.032 1.00 60.42 H new ATOM 0 HB2 CYS A 45 -1.907 -7.203 -5.051 1.00 11.54 H new ATOM 0 HB3 CYS A 45 -0.440 -7.444 -5.979 1.00 11.54 H new ATOM 0 HG CYS A 45 -2.492 -6.681 -7.761 1.00 43.22 H new ATOM 134 N GLU A 46 0.950 -9.813 -5.996 1.00 5.22 N ATOM 135 CA GLU A 46 1.910 -10.568 -6.793 1.00 41.41 C ATOM 136 C GLU A 46 1.846 -12.055 -6.458 1.00 10.25 C ATOM 137 O GLU A 46 2.193 -12.903 -7.280 1.00 20.35 O ATOM 138 CB GLU A 46 3.328 -10.041 -6.559 1.00 35.24 C ATOM 139 CG GLU A 46 3.791 -9.050 -7.613 1.00 62.41 C ATOM 140 CD GLU A 46 5.299 -8.897 -7.646 1.00 44.13 C ATOM 141 OE1 GLU A 46 5.876 -8.938 -8.753 1.00 3.41 O ATOM 142 OE2 GLU A 46 5.903 -8.736 -6.565 1.00 14.24 O ATOM 0 H GLU A 46 1.359 -9.054 -5.451 1.00 5.22 H new ATOM 0 HA GLU A 46 1.651 -10.439 -7.844 1.00 41.41 H new ATOM 0 HB2 GLU A 46 3.372 -9.564 -5.580 1.00 35.24 H new ATOM 0 HB3 GLU A 46 4.020 -10.883 -6.535 1.00 35.24 H new ATOM 0 HG2 GLU A 46 3.441 -9.377 -8.592 1.00 62.41 H new ATOM 0 HG3 GLU A 46 3.335 -8.079 -7.419 1.00 62.41 H new ATOM 149 N TYR A 47 1.400 -12.363 -5.245 1.00 5.34 N ATOM 150 CA TYR A 47 1.293 -13.747 -4.798 1.00 44.42 C ATOM 151 C TYR A 47 -0.047 -14.349 -5.208 1.00 62.24 C ATOM 152 O TYR A 47 -0.190 -15.568 -5.301 1.00 44.53 O ATOM 153 CB TYR A 47 1.459 -13.829 -3.280 1.00 11.12 C ATOM 154 CG TYR A 47 2.890 -14.034 -2.837 1.00 30.21 C ATOM 155 CD1 TYR A 47 3.924 -13.295 -3.398 1.00 62.11 C ATOM 156 CD2 TYR A 47 3.208 -14.968 -1.858 1.00 42.24 C ATOM 157 CE1 TYR A 47 5.233 -13.480 -2.997 1.00 43.42 C ATOM 158 CE2 TYR A 47 4.514 -15.158 -1.450 1.00 41.13 C ATOM 159 CZ TYR A 47 5.523 -14.412 -2.023 1.00 1.22 C ATOM 160 OH TYR A 47 6.825 -14.599 -1.620 1.00 65.30 O ATOM 0 H TYR A 47 1.107 -11.673 -4.554 1.00 5.34 H new ATOM 0 HA TYR A 47 2.089 -14.319 -5.275 1.00 44.42 H new ATOM 0 HB2 TYR A 47 1.076 -12.912 -2.831 1.00 11.12 H new ATOM 0 HB3 TYR A 47 0.849 -14.649 -2.900 1.00 11.12 H new ATOM 0 HD1 TYR A 47 3.701 -12.563 -4.161 1.00 62.11 H new ATOM 0 HD2 TYR A 47 2.421 -15.555 -1.409 1.00 42.24 H new ATOM 0 HE1 TYR A 47 6.025 -12.898 -3.444 1.00 43.42 H new ATOM 0 HE2 TYR A 47 4.744 -15.887 -0.687 1.00 41.13 H new ATOM 0 HH TYR A 47 6.857 -15.290 -0.926 1.00 65.30 H new ATOM 170 N ASN A 48 -1.027 -13.485 -5.453 1.00 65.12 N ATOM 171 CA ASN A 48 -2.356 -13.931 -5.854 1.00 12.41 C ATOM 172 C ASN A 48 -2.544 -13.795 -7.362 1.00 11.52 C ATOM 173 O ASN A 48 -3.622 -14.065 -7.891 1.00 32.11 O ATOM 174 CB ASN A 48 -3.430 -13.124 -5.120 1.00 64.20 C ATOM 175 CG ASN A 48 -3.327 -13.262 -3.613 1.00 74.43 C ATOM 176 OD1 ASN A 48 -3.391 -12.274 -2.882 1.00 52.24 O ATOM 177 ND2 ASN A 48 -3.168 -14.493 -3.142 1.00 23.53 N ATOM 0 H ASN A 48 -0.926 -12.473 -5.381 1.00 65.12 H new ATOM 0 HA ASN A 48 -2.455 -14.983 -5.587 1.00 12.41 H new ATOM 0 HB2 ASN A 48 -3.341 -12.073 -5.393 1.00 64.20 H new ATOM 0 HB3 ASN A 48 -4.416 -13.455 -5.446 1.00 64.20 H new ATOM 0 HD21 ASN A 48 -3.094 -14.649 -2.137 1.00 23.53 H new ATOM 0 HD22 ASN A 48 -3.120 -15.283 -3.785 1.00 23.53 H new ATOM 184 N VAL A 49 -1.487 -13.374 -8.049 1.00 3.22 N ATOM 185 CA VAL A 49 -1.534 -13.203 -9.496 1.00 61.31 C ATOM 186 C VAL A 49 -0.651 -14.228 -10.199 1.00 71.22 C ATOM 187 O VAL A 49 -0.927 -14.629 -11.330 1.00 63.12 O ATOM 188 CB VAL A 49 -1.088 -11.788 -9.909 1.00 63.23 C ATOM 189 CG1 VAL A 49 -1.068 -11.656 -11.424 1.00 44.45 C ATOM 190 CG2 VAL A 49 -1.997 -10.740 -9.286 1.00 71.02 C ATOM 0 H VAL A 49 -0.587 -13.145 -7.626 1.00 3.22 H new ATOM 0 HA VAL A 49 -2.570 -13.352 -9.799 1.00 61.31 H new ATOM 0 HB VAL A 49 -0.076 -11.623 -9.540 1.00 63.23 H new ATOM 0 HG11 VAL A 49 -0.751 -10.650 -11.697 1.00 44.45 H new ATOM 0 HG12 VAL A 49 -0.372 -12.383 -11.843 1.00 44.45 H new ATOM 0 HG13 VAL A 49 -2.067 -11.841 -11.819 1.00 44.45 H new ATOM 0 HG21 VAL A 49 -1.667 -9.746 -9.588 1.00 71.02 H new ATOM 0 HG22 VAL A 49 -3.021 -10.900 -9.622 1.00 71.02 H new ATOM 0 HG23 VAL A 49 -1.955 -10.821 -8.200 1.00 71.02 H new ATOM 200 N PHE A 50 0.412 -14.649 -9.522 1.00 33.52 N ATOM 201 CA PHE A 50 1.336 -15.628 -10.082 1.00 25.34 C ATOM 202 C PHE A 50 1.469 -16.839 -9.162 1.00 43.12 C ATOM 203 O PHE A 50 1.531 -17.979 -9.623 1.00 71.13 O ATOM 204 CB PHE A 50 2.710 -14.993 -10.308 1.00 53.41 C ATOM 205 CG PHE A 50 2.665 -13.756 -11.160 1.00 71.51 C ATOM 206 CD1 PHE A 50 2.416 -12.517 -10.593 1.00 44.11 C ATOM 207 CD2 PHE A 50 2.871 -13.834 -12.528 1.00 73.21 C ATOM 208 CE1 PHE A 50 2.375 -11.377 -11.374 1.00 71.32 C ATOM 209 CE2 PHE A 50 2.831 -12.698 -13.314 1.00 72.11 C ATOM 210 CZ PHE A 50 2.581 -11.468 -12.737 1.00 23.43 C ATOM 0 H PHE A 50 0.655 -14.328 -8.585 1.00 33.52 H new ATOM 0 HA PHE A 50 0.935 -15.962 -11.039 1.00 25.34 H new ATOM 0 HB2 PHE A 50 3.150 -14.744 -9.342 1.00 53.41 H new ATOM 0 HB3 PHE A 50 3.367 -15.725 -10.778 1.00 53.41 H new ATOM 0 HD1 PHE A 50 2.252 -12.441 -9.528 1.00 44.11 H new ATOM 0 HD2 PHE A 50 3.065 -14.793 -12.985 1.00 73.21 H new ATOM 0 HE1 PHE A 50 2.182 -10.417 -10.919 1.00 71.32 H new ATOM 0 HE2 PHE A 50 2.995 -12.772 -14.379 1.00 72.11 H new ATOM 0 HZ PHE A 50 2.547 -10.580 -13.350 1.00 23.43 H new ATOM 220 N HIS A 51 1.513 -16.582 -7.859 1.00 25.44 N ATOM 221 CA HIS A 51 1.639 -17.650 -6.873 1.00 61.52 C ATOM 222 C HIS A 51 0.267 -18.093 -6.374 1.00 30.11 C ATOM 223 O HIS A 51 0.086 -18.365 -5.188 1.00 73.40 O ATOM 224 CB HIS A 51 2.498 -17.189 -5.696 1.00 44.50 C ATOM 225 CG HIS A 51 3.340 -18.277 -5.105 1.00 60.52 C ATOM 226 ND1 HIS A 51 4.496 -18.033 -4.394 1.00 61.32 N ATOM 227 CD2 HIS A 51 3.187 -19.622 -5.121 1.00 70.23 C ATOM 228 CE1 HIS A 51 5.019 -19.181 -4.000 1.00 54.11 C ATOM 229 NE2 HIS A 51 4.243 -20.161 -4.428 1.00 40.31 N ATOM 0 H HIS A 51 1.463 -15.644 -7.461 1.00 25.44 H new ATOM 0 HA HIS A 51 2.123 -18.500 -7.355 1.00 61.52 H new ATOM 0 HB2 HIS A 51 3.147 -16.378 -6.027 1.00 44.50 H new ATOM 0 HB3 HIS A 51 1.849 -16.782 -4.921 1.00 44.50 H new ATOM 0 HD2 HIS A 51 2.384 -20.169 -5.591 1.00 70.23 H new ATOM 0 HE1 HIS A 51 5.926 -19.298 -3.426 1.00 54.11 H new ATOM 0 HE2 HIS A 51 4.402 -21.156 -4.269 1.00 40.31 H new ATOM 237 N ASN A 52 -0.696 -18.162 -7.287 1.00 50.34 N ATOM 238 CA ASN A 52 -2.052 -18.570 -6.939 1.00 51.12 C ATOM 239 C ASN A 52 -2.732 -19.261 -8.117 1.00 64.15 C ATOM 240 O ASN A 52 -2.379 -19.031 -9.274 1.00 64.34 O ATOM 241 CB ASN A 52 -2.875 -17.357 -6.501 1.00 75.10 C ATOM 242 CG ASN A 52 -4.333 -17.702 -6.266 1.00 74.22 C ATOM 243 OD1 ASN A 52 -4.669 -18.420 -5.324 1.00 1.44 O ATOM 244 ND2 ASN A 52 -5.208 -17.192 -7.125 1.00 41.33 N ATOM 0 H ASN A 52 -0.562 -17.941 -8.274 1.00 50.34 H new ATOM 0 HA ASN A 52 -1.991 -19.277 -6.112 1.00 51.12 H new ATOM 0 HB2 ASN A 52 -2.450 -16.944 -5.586 1.00 75.10 H new ATOM 0 HB3 ASN A 52 -2.806 -16.580 -7.263 1.00 75.10 H new ATOM 0 HD21 ASN A 52 -6.203 -17.391 -7.018 1.00 41.33 H new ATOM 0 HD22 ASN A 52 -4.885 -16.602 -7.892 1.00 41.33 H new ATOM 251 N LYS A 53 -3.709 -20.109 -7.815 1.00 53.34 N ATOM 252 CA LYS A 53 -4.441 -20.833 -8.848 1.00 0.10 C ATOM 253 C LYS A 53 -5.939 -20.567 -8.741 1.00 32.32 C ATOM 254 O LYS A 53 -6.369 -19.643 -8.050 1.00 31.14 O ATOM 255 CB LYS A 53 -4.169 -22.335 -8.736 1.00 52.23 C ATOM 256 CG LYS A 53 -4.835 -22.986 -7.537 1.00 13.14 C ATOM 257 CD LYS A 53 -3.832 -23.749 -6.688 1.00 74.41 C ATOM 258 CE LYS A 53 -3.064 -22.819 -5.762 1.00 22.53 C ATOM 259 NZ LYS A 53 -3.715 -22.703 -4.428 1.00 10.04 N ATOM 0 H LYS A 53 -4.013 -20.312 -6.863 1.00 53.34 H new ATOM 0 HA LYS A 53 -4.096 -20.479 -9.819 1.00 0.10 H new ATOM 0 HB2 LYS A 53 -4.515 -22.827 -9.645 1.00 52.23 H new ATOM 0 HB3 LYS A 53 -3.093 -22.497 -8.676 1.00 52.23 H new ATOM 0 HG2 LYS A 53 -5.320 -22.222 -6.930 1.00 13.14 H new ATOM 0 HG3 LYS A 53 -5.616 -23.666 -7.878 1.00 13.14 H new ATOM 0 HD2 LYS A 53 -4.353 -24.503 -6.098 1.00 74.41 H new ATOM 0 HD3 LYS A 53 -3.133 -24.278 -7.336 1.00 74.41 H new ATOM 0 HE2 LYS A 53 -2.046 -23.189 -5.638 1.00 22.53 H new ATOM 0 HE3 LYS A 53 -2.991 -21.832 -6.218 1.00 22.53 H new ATOM 0 HZ1 LYS A 53 -2.986 -22.590 -3.695 1.00 10.04 H new ATOM 0 HZ2 LYS A 53 -4.345 -21.876 -4.420 1.00 10.04 H new ATOM 0 HZ3 LYS A 53 -4.269 -23.562 -4.236 1.00 10.04 H new ATOM 273 N THR A 54 -6.731 -21.384 -9.428 1.00 72.52 N ATOM 274 CA THR A 54 -8.181 -21.238 -9.410 1.00 11.00 C ATOM 275 C THR A 54 -8.600 -19.850 -9.882 1.00 65.33 C ATOM 276 O THR A 54 -9.100 -19.042 -9.100 1.00 30.00 O ATOM 277 CB THR A 54 -8.753 -21.482 -8.001 1.00 22.24 C ATOM 278 OG1 THR A 54 -8.262 -22.723 -7.481 1.00 3.20 O ATOM 279 CG2 THR A 54 -10.274 -21.505 -8.030 1.00 25.20 C ATOM 0 H THR A 54 -6.392 -22.154 -10.004 1.00 72.52 H new ATOM 0 HA THR A 54 -8.582 -21.988 -10.092 1.00 11.00 H new ATOM 0 HB THR A 54 -8.430 -20.665 -7.356 1.00 22.24 H new ATOM 0 HG1 THR A 54 -8.629 -22.870 -6.584 1.00 3.20 H new ATOM 0 HG21 THR A 54 -10.655 -21.679 -7.023 1.00 25.20 H new ATOM 0 HG22 THR A 54 -10.645 -20.549 -8.398 1.00 25.20 H new ATOM 0 HG23 THR A 54 -10.613 -22.304 -8.689 1.00 25.20 H new ATOM 287 N PHE A 55 -8.392 -19.580 -11.167 1.00 31.12 N ATOM 288 CA PHE A 55 -8.748 -18.289 -11.743 1.00 40.25 C ATOM 289 C PHE A 55 -10.241 -18.223 -12.050 1.00 14.24 C ATOM 290 O PHE A 55 -10.812 -19.158 -12.609 1.00 32.52 O ATOM 291 CB PHE A 55 -7.943 -18.037 -13.020 1.00 24.21 C ATOM 292 CG PHE A 55 -6.588 -17.440 -12.766 1.00 60.11 C ATOM 293 CD1 PHE A 55 -6.026 -16.555 -13.672 1.00 3.14 C ATOM 294 CD2 PHE A 55 -5.877 -17.765 -11.622 1.00 44.51 C ATOM 295 CE1 PHE A 55 -4.779 -16.003 -13.441 1.00 35.31 C ATOM 296 CE2 PHE A 55 -4.630 -17.216 -11.386 1.00 14.21 C ATOM 297 CZ PHE A 55 -4.081 -16.335 -12.297 1.00 25.21 C ATOM 0 H PHE A 55 -7.979 -20.238 -11.828 1.00 31.12 H new ATOM 0 HA PHE A 55 -8.510 -17.516 -11.012 1.00 40.25 H new ATOM 0 HB2 PHE A 55 -7.822 -18.979 -13.555 1.00 24.21 H new ATOM 0 HB3 PHE A 55 -8.509 -17.371 -13.671 1.00 24.21 H new ATOM 0 HD1 PHE A 55 -6.568 -16.293 -14.569 1.00 3.14 H new ATOM 0 HD2 PHE A 55 -6.301 -18.454 -10.907 1.00 44.51 H new ATOM 0 HE1 PHE A 55 -4.352 -15.314 -14.154 1.00 35.31 H new ATOM 0 HE2 PHE A 55 -4.086 -17.476 -10.490 1.00 14.21 H new ATOM 0 HZ PHE A 55 -3.107 -15.906 -12.115 1.00 25.21 H new ATOM 307 N GLU A 56 -10.867 -17.110 -11.678 1.00 31.41 N ATOM 308 CA GLU A 56 -12.294 -16.923 -11.911 1.00 52.14 C ATOM 309 C GLU A 56 -12.610 -15.459 -12.202 1.00 12.40 C ATOM 310 O GLU A 56 -11.715 -14.614 -12.239 1.00 44.20 O ATOM 311 CB GLU A 56 -13.099 -17.399 -10.700 1.00 64.00 C ATOM 312 CG GLU A 56 -12.664 -18.758 -10.176 1.00 41.44 C ATOM 313 CD GLU A 56 -13.629 -19.325 -9.154 1.00 12.22 C ATOM 314 OE1 GLU A 56 -14.191 -20.411 -9.406 1.00 11.10 O ATOM 315 OE2 GLU A 56 -13.822 -18.682 -8.101 1.00 12.24 O ATOM 0 H GLU A 56 -10.408 -16.325 -11.215 1.00 31.41 H new ATOM 0 HA GLU A 56 -12.575 -17.518 -12.780 1.00 52.14 H new ATOM 0 HB2 GLU A 56 -13.006 -16.664 -9.901 1.00 64.00 H new ATOM 0 HB3 GLU A 56 -14.154 -17.444 -10.970 1.00 64.00 H new ATOM 0 HG2 GLU A 56 -12.575 -19.453 -11.011 1.00 41.44 H new ATOM 0 HG3 GLU A 56 -11.675 -18.670 -9.727 1.00 41.44 H new ATOM 322 N LEU A 57 -13.889 -15.165 -12.408 1.00 74.41 N ATOM 323 CA LEU A 57 -14.325 -13.803 -12.696 1.00 73.32 C ATOM 324 C LEU A 57 -13.550 -12.794 -11.856 1.00 25.12 C ATOM 325 O LEU A 57 -12.936 -13.133 -10.844 1.00 33.25 O ATOM 326 CB LEU A 57 -15.825 -13.660 -12.431 1.00 1.15 C ATOM 327 CG LEU A 57 -16.382 -14.480 -11.266 1.00 43.22 C ATOM 328 CD1 LEU A 57 -17.273 -13.619 -10.385 1.00 52.40 C ATOM 329 CD2 LEU A 57 -17.148 -15.689 -11.783 1.00 42.44 C ATOM 0 H LEU A 57 -14.643 -15.852 -12.381 1.00 74.41 H new ATOM 0 HA LEU A 57 -14.127 -13.599 -13.748 1.00 73.32 H new ATOM 0 HB2 LEU A 57 -16.042 -12.608 -12.245 1.00 1.15 H new ATOM 0 HB3 LEU A 57 -16.362 -13.941 -13.337 1.00 1.15 H new ATOM 0 HG LEU A 57 -15.545 -14.835 -10.664 1.00 43.22 H new ATOM 0 HD11 LEU A 57 -17.660 -14.219 -9.562 1.00 52.40 H new ATOM 0 HD12 LEU A 57 -16.694 -12.786 -9.986 1.00 52.40 H new ATOM 0 HD13 LEU A 57 -18.104 -13.233 -10.975 1.00 52.40 H new ATOM 0 HD21 LEU A 57 -17.537 -16.261 -10.940 1.00 42.44 H new ATOM 0 HD22 LEU A 57 -17.976 -15.355 -12.408 1.00 42.44 H new ATOM 0 HD23 LEU A 57 -16.480 -16.319 -12.371 1.00 42.44 H new ATOM 341 N PRO A 58 -13.578 -11.523 -12.282 1.00 45.33 N ATOM 342 CA PRO A 58 -12.884 -10.437 -11.582 1.00 34.40 C ATOM 343 C PRO A 58 -13.532 -10.105 -10.242 1.00 73.12 C ATOM 344 O PRO A 58 -13.402 -8.989 -9.739 1.00 24.34 O ATOM 345 CB PRO A 58 -13.012 -9.255 -12.546 1.00 11.14 C ATOM 346 CG PRO A 58 -14.232 -9.550 -13.348 1.00 33.03 C ATOM 347 CD PRO A 58 -14.288 -11.047 -13.481 1.00 14.22 C ATOM 0 HA PRO A 58 -11.853 -10.699 -11.342 1.00 34.40 H new ATOM 0 HB2 PRO A 58 -13.111 -8.313 -12.006 1.00 11.14 H new ATOM 0 HB3 PRO A 58 -12.132 -9.166 -13.183 1.00 11.14 H new ATOM 0 HG2 PRO A 58 -15.126 -9.168 -12.854 1.00 33.03 H new ATOM 0 HG3 PRO A 58 -14.181 -9.073 -14.327 1.00 33.03 H new ATOM 0 HD2 PRO A 58 -15.315 -11.410 -13.510 1.00 14.22 H new ATOM 0 HD3 PRO A 58 -13.804 -11.387 -14.396 1.00 14.22 H new ATOM 355 N ARG A 59 -14.231 -11.080 -9.670 1.00 24.32 N ATOM 356 CA ARG A 59 -14.899 -10.890 -8.388 1.00 75.44 C ATOM 357 C ARG A 59 -14.972 -12.203 -7.613 1.00 41.32 C ATOM 358 O ARG A 59 -16.057 -12.713 -7.337 1.00 12.20 O ATOM 359 CB ARG A 59 -16.308 -10.333 -8.602 1.00 32.41 C ATOM 360 CG ARG A 59 -16.347 -8.823 -8.767 1.00 73.02 C ATOM 361 CD ARG A 59 -16.024 -8.111 -7.463 1.00 34.32 C ATOM 362 NE ARG A 59 -15.900 -6.667 -7.643 1.00 73.32 N ATOM 363 CZ ARG A 59 -15.998 -5.791 -6.649 1.00 62.44 C ATOM 364 NH1 ARG A 59 -16.219 -6.211 -5.411 1.00 51.42 N ATOM 365 NH2 ARG A 59 -15.873 -4.493 -6.893 1.00 74.01 N ATOM 0 H ARG A 59 -14.349 -12.009 -10.074 1.00 24.32 H new ATOM 0 HA ARG A 59 -14.317 -10.176 -7.805 1.00 75.44 H new ATOM 0 HB2 ARG A 59 -16.743 -10.798 -9.487 1.00 32.41 H new ATOM 0 HB3 ARG A 59 -16.933 -10.614 -7.754 1.00 32.41 H new ATOM 0 HG2 ARG A 59 -15.634 -8.521 -9.534 1.00 73.02 H new ATOM 0 HG3 ARG A 59 -17.335 -8.519 -9.114 1.00 73.02 H new ATOM 0 HD2 ARG A 59 -16.806 -8.319 -6.733 1.00 34.32 H new ATOM 0 HD3 ARG A 59 -15.094 -8.506 -7.055 1.00 34.32 H new ATOM 0 HE ARG A 59 -15.729 -6.312 -8.584 1.00 73.32 H new ATOM 0 HH11 ARG A 59 -16.314 -7.208 -5.220 1.00 51.42 H new ATOM 0 HH12 ARG A 59 -16.294 -5.537 -4.649 1.00 51.42 H new ATOM 0 HH21 ARG A 59 -15.702 -4.167 -7.844 1.00 74.01 H new ATOM 0 HH22 ARG A 59 -15.948 -3.821 -6.129 1.00 74.01 H new ATOM 379 N ALA A 60 -13.809 -12.744 -7.266 1.00 2.22 N ATOM 380 CA ALA A 60 -13.740 -13.995 -6.522 1.00 33.24 C ATOM 381 C ALA A 60 -12.308 -14.514 -6.451 1.00 31.12 C ATOM 382 O ALA A 60 -11.587 -14.245 -5.490 1.00 34.44 O ATOM 383 CB ALA A 60 -14.650 -15.037 -7.156 1.00 14.34 C ATOM 0 H ALA A 60 -12.901 -12.335 -7.488 1.00 2.22 H new ATOM 0 HA ALA A 60 -14.080 -13.802 -5.504 1.00 33.24 H new ATOM 0 HB1 ALA A 60 -14.588 -15.966 -6.590 1.00 14.34 H new ATOM 0 HB2 ALA A 60 -15.678 -14.675 -7.149 1.00 14.34 H new ATOM 0 HB3 ALA A 60 -14.336 -15.217 -8.184 1.00 14.34 H new ATOM 389 N ARG A 61 -11.902 -15.259 -7.474 1.00 34.22 N ATOM 390 CA ARG A 61 -10.557 -15.817 -7.526 1.00 64.40 C ATOM 391 C ARG A 61 -10.181 -16.457 -6.193 1.00 33.25 C ATOM 392 O ARG A 61 -9.647 -15.795 -5.303 1.00 34.04 O ATOM 393 CB ARG A 61 -9.543 -14.729 -7.885 1.00 15.35 C ATOM 394 CG ARG A 61 -9.822 -14.052 -9.217 1.00 31.50 C ATOM 395 CD ARG A 61 -8.536 -13.614 -9.899 1.00 5.12 C ATOM 396 NE ARG A 61 -8.446 -14.110 -11.269 1.00 63.43 N ATOM 397 CZ ARG A 61 -7.763 -13.497 -12.230 1.00 34.00 C ATOM 398 NH1 ARG A 61 -7.114 -12.370 -11.971 1.00 35.31 N ATOM 399 NH2 ARG A 61 -7.729 -14.011 -13.453 1.00 21.12 N ATOM 0 H ARG A 61 -12.486 -15.490 -8.278 1.00 34.22 H new ATOM 0 HA ARG A 61 -10.541 -16.588 -8.297 1.00 64.40 H new ATOM 0 HB2 ARG A 61 -9.538 -13.975 -7.098 1.00 15.35 H new ATOM 0 HB3 ARG A 61 -8.546 -15.168 -7.912 1.00 15.35 H new ATOM 0 HG2 ARG A 61 -10.365 -14.737 -9.868 1.00 31.50 H new ATOM 0 HG3 ARG A 61 -10.464 -13.186 -9.059 1.00 31.50 H new ATOM 0 HD2 ARG A 61 -8.481 -12.525 -9.903 1.00 5.12 H new ATOM 0 HD3 ARG A 61 -7.681 -13.974 -9.326 1.00 5.12 H new ATOM 0 HE ARG A 61 -8.934 -14.975 -11.501 1.00 63.43 H new ATOM 0 HH11 ARG A 61 -7.138 -11.972 -11.032 1.00 35.31 H new ATOM 0 HH12 ARG A 61 -6.590 -11.901 -12.710 1.00 35.31 H new ATOM 0 HH21 ARG A 61 -8.227 -14.877 -13.656 1.00 21.12 H new ATOM 0 HH22 ARG A 61 -7.204 -13.540 -14.190 1.00 21.12 H new ATOM 413 N VAL A 62 -10.465 -17.749 -6.061 1.00 63.34 N ATOM 414 CA VAL A 62 -10.157 -18.479 -4.837 1.00 64.23 C ATOM 415 C VAL A 62 -8.680 -18.355 -4.481 1.00 24.53 C ATOM 416 O VAL A 62 -7.810 -18.485 -5.341 1.00 70.01 O ATOM 417 CB VAL A 62 -10.519 -19.971 -4.967 1.00 10.42 C ATOM 418 CG1 VAL A 62 -10.293 -20.692 -3.647 1.00 1.32 C ATOM 419 CG2 VAL A 62 -11.959 -20.130 -5.431 1.00 62.21 C ATOM 0 H VAL A 62 -10.908 -18.312 -6.787 1.00 63.34 H new ATOM 0 HA VAL A 62 -10.758 -18.035 -4.043 1.00 64.23 H new ATOM 0 HB VAL A 62 -9.868 -20.422 -5.716 1.00 10.42 H new ATOM 0 HG11 VAL A 62 -10.554 -21.744 -3.758 1.00 1.32 H new ATOM 0 HG12 VAL A 62 -9.245 -20.606 -3.360 1.00 1.32 H new ATOM 0 HG13 VAL A 62 -10.918 -20.243 -2.875 1.00 1.32 H new ATOM 0 HG21 VAL A 62 -12.198 -21.190 -5.518 1.00 62.21 H new ATOM 0 HG22 VAL A 62 -12.628 -19.665 -4.707 1.00 62.21 H new ATOM 0 HG23 VAL A 62 -12.084 -19.649 -6.401 1.00 62.21 H new ATOM 429 N ASN A 63 -8.404 -18.104 -3.205 1.00 65.21 N ATOM 430 CA ASN A 63 -7.031 -17.963 -2.734 1.00 4.23 C ATOM 431 C ASN A 63 -6.509 -19.283 -2.173 1.00 53.51 C ATOM 432 O ASN A 63 -7.286 -20.176 -1.833 1.00 63.12 O ATOM 433 CB ASN A 63 -6.947 -16.873 -1.664 1.00 4.54 C ATOM 434 CG ASN A 63 -7.671 -17.257 -0.388 1.00 70.21 C ATOM 435 OD1 ASN A 63 -8.988 -17.089 -0.382 1.00 13.42 O flip ATOM 436 ND2 ASN A 63 -7.053 -17.701 0.580 1.00 72.02 N flip ATOM 0 H ASN A 63 -9.112 -17.994 -2.479 1.00 65.21 H new ATOM 0 HA ASN A 63 -6.410 -17.679 -3.583 1.00 4.23 H new ATOM 0 HB2 ASN A 63 -5.900 -16.670 -1.437 1.00 4.54 H new ATOM 0 HB3 ASN A 63 -7.373 -15.949 -2.056 1.00 4.54 H new ATOM 0 HD21 ASN A 63 -6.040 -17.813 0.531 1.00 72.02 H new ATOM 0 HD22 ASN A 63 -7.554 -17.956 1.431 1.00 72.02 H new ATOM 443 N THR A 64 -5.188 -19.398 -2.078 1.00 73.54 N ATOM 444 CA THR A 64 -4.562 -20.608 -1.560 1.00 34.22 C ATOM 445 C THR A 64 -4.791 -20.746 -0.059 1.00 54.31 C ATOM 446 O THR A 64 -4.961 -19.751 0.647 1.00 21.32 O ATOM 447 CB THR A 64 -3.048 -20.621 -1.840 1.00 22.41 C ATOM 448 OG1 THR A 64 -2.468 -21.831 -1.339 1.00 5.10 O ATOM 449 CG2 THR A 64 -2.368 -19.422 -1.196 1.00 60.33 C ATOM 0 H THR A 64 -4.531 -18.668 -2.353 1.00 73.54 H new ATOM 0 HA THR A 64 -5.026 -21.449 -2.075 1.00 34.22 H new ATOM 0 HB THR A 64 -2.900 -20.566 -2.918 1.00 22.41 H new ATOM 0 HG1 THR A 64 -1.505 -21.833 -1.522 1.00 5.10 H new ATOM 0 HG21 THR A 64 -1.299 -19.453 -1.408 1.00 60.33 H new ATOM 0 HG22 THR A 64 -2.792 -18.503 -1.601 1.00 60.33 H new ATOM 0 HG23 THR A 64 -2.525 -19.450 -0.118 1.00 60.33 H new