USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 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 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= -0.776 X(o=-0.78,f=-1.2) USER MOD Single : A 51 HIS : no HD1:sc= -0.0301 X(o=-0.03,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.403 X(o=-0.4,f=-0.74) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.0465 X(o=-0.047,f=-0.24) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 0.452 -0.279 0.866 1.00 21.03 N ATOM 2 CA ILE A 38 0.960 -0.123 -0.491 1.00 5.22 C ATOM 3 C ILE A 38 1.837 -1.305 -0.889 1.00 73.52 C ATOM 4 O ILE A 38 1.453 -2.120 -1.728 1.00 24.31 O ATOM 5 CB ILE A 38 1.773 1.177 -0.642 1.00 15.14 C ATOM 6 CG1 ILE A 38 0.917 2.386 -0.257 1.00 41.12 C ATOM 7 CG2 ILE A 38 2.288 1.317 -2.066 1.00 52.52 C ATOM 8 CD1 ILE A 38 1.694 3.683 -0.203 1.00 54.14 C ATOM 0 HA ILE A 38 0.092 -0.079 -1.149 1.00 5.22 H new ATOM 0 HB ILE A 38 2.630 1.133 0.030 1.00 15.14 H new ATOM 0 HG12 ILE A 38 0.104 2.489 -0.975 1.00 41.12 H new ATOM 0 HG13 ILE A 38 0.462 2.204 0.716 1.00 41.12 H new ATOM 0 HG21 ILE A 38 2.860 2.240 -2.157 1.00 52.52 H new ATOM 0 HG22 ILE A 38 2.928 0.468 -2.307 1.00 52.52 H new ATOM 0 HG23 ILE A 38 1.445 1.343 -2.757 1.00 52.52 H new ATOM 0 HD11 ILE A 38 1.025 4.497 0.076 1.00 54.14 H new ATOM 0 HD12 ILE A 38 2.491 3.599 0.536 1.00 54.14 H new ATOM 0 HD13 ILE A 38 2.127 3.889 -1.182 1.00 54.14 H new ATOM 20 N ALA A 39 3.015 -1.394 -0.280 1.00 52.44 N ATOM 21 CA ALA A 39 3.944 -2.479 -0.568 1.00 43.25 C ATOM 22 C ALA A 39 3.352 -3.828 -0.175 1.00 1.20 C ATOM 23 O ALA A 39 3.721 -4.863 -0.730 1.00 32.53 O ATOM 24 CB ALA A 39 5.264 -2.249 0.153 1.00 10.10 C ATOM 0 H ALA A 39 3.348 -0.727 0.416 1.00 52.44 H new ATOM 0 HA ALA A 39 4.127 -2.492 -1.642 1.00 43.25 H new ATOM 0 HB1 ALA A 39 5.948 -3.067 -0.071 1.00 10.10 H new ATOM 0 HB2 ALA A 39 5.702 -1.308 -0.181 1.00 10.10 H new ATOM 0 HB3 ALA A 39 5.089 -2.207 1.228 1.00 10.10 H new ATOM 30 N ILE A 40 2.434 -3.808 0.785 1.00 33.11 N ATOM 31 CA ILE A 40 1.791 -5.030 1.252 1.00 71.32 C ATOM 32 C ILE A 40 0.818 -5.572 0.210 1.00 15.43 C ATOM 33 O ILE A 40 0.873 -6.746 -0.156 1.00 61.33 O ATOM 34 CB ILE A 40 1.035 -4.799 2.574 1.00 71.35 C ATOM 35 CG1 ILE A 40 2.021 -4.512 3.707 1.00 5.51 C ATOM 36 CG2 ILE A 40 0.173 -6.007 2.908 1.00 34.14 C ATOM 37 CD1 ILE A 40 2.538 -3.090 3.712 1.00 44.11 C ATOM 0 H ILE A 40 2.119 -2.959 1.255 1.00 33.11 H new ATOM 0 HA ILE A 40 2.583 -5.759 1.419 1.00 71.32 H new ATOM 0 HB ILE A 40 0.384 -3.933 2.457 1.00 71.35 H new ATOM 0 HG12 ILE A 40 1.535 -4.717 4.661 1.00 5.51 H new ATOM 0 HG13 ILE A 40 2.865 -5.197 3.625 1.00 5.51 H new ATOM 0 HG21 ILE A 40 -0.355 -5.829 3.845 1.00 34.14 H new ATOM 0 HG22 ILE A 40 -0.550 -6.170 2.109 1.00 34.14 H new ATOM 0 HG23 ILE A 40 0.806 -6.889 3.010 1.00 34.14 H new ATOM 0 HD11 ILE A 40 3.232 -2.958 4.542 1.00 44.11 H new ATOM 0 HD12 ILE A 40 3.053 -2.887 2.773 1.00 44.11 H new ATOM 0 HD13 ILE A 40 1.702 -2.399 3.825 1.00 44.11 H new ATOM 49 N LEU A 41 -0.073 -4.708 -0.265 1.00 1.34 N ATOM 50 CA LEU A 41 -1.059 -5.098 -1.267 1.00 3.04 C ATOM 51 C LEU A 41 -0.382 -5.457 -2.585 1.00 63.25 C ATOM 52 O LEU A 41 -0.909 -6.243 -3.371 1.00 72.21 O ATOM 53 CB LEU A 41 -2.065 -3.967 -1.488 1.00 60.40 C ATOM 54 CG LEU A 41 -3.296 -3.978 -0.582 1.00 15.13 C ATOM 55 CD1 LEU A 41 -4.097 -5.255 -0.783 1.00 62.25 C ATOM 56 CD2 LEU A 41 -2.887 -3.828 0.876 1.00 10.52 C ATOM 0 H LEU A 41 -0.133 -3.733 0.028 1.00 1.34 H new ATOM 0 HA LEU A 41 -1.587 -5.978 -0.899 1.00 3.04 H new ATOM 0 HB2 LEU A 41 -1.548 -3.017 -1.354 1.00 60.40 H new ATOM 0 HB3 LEU A 41 -2.401 -4.004 -2.524 1.00 60.40 H new ATOM 0 HG LEU A 41 -3.928 -3.131 -0.851 1.00 15.13 H new ATOM 0 HD11 LEU A 41 -4.969 -5.244 -0.129 1.00 62.25 H new ATOM 0 HD12 LEU A 41 -4.422 -5.321 -1.821 1.00 62.25 H new ATOM 0 HD13 LEU A 41 -3.474 -6.117 -0.543 1.00 62.25 H new ATOM 0 HD21 LEU A 41 -3.776 -3.838 1.506 1.00 10.52 H new ATOM 0 HD22 LEU A 41 -2.234 -4.654 1.157 1.00 10.52 H new ATOM 0 HD23 LEU A 41 -2.358 -2.885 1.010 1.00 10.52 H new ATOM 68 N ASN A 42 0.791 -4.877 -2.820 1.00 72.01 N ATOM 69 CA ASN A 42 1.541 -5.137 -4.043 1.00 62.42 C ATOM 70 C ASN A 42 2.052 -6.575 -4.072 1.00 43.44 C ATOM 71 O ASN A 42 1.711 -7.349 -4.967 1.00 2.21 O ATOM 72 CB ASN A 42 2.716 -4.164 -4.163 1.00 33.14 C ATOM 73 CG ASN A 42 3.318 -4.153 -5.554 1.00 63.12 C ATOM 74 OD1 ASN A 42 4.390 -4.715 -5.783 1.00 55.13 O ATOM 75 ND2 ASN A 42 2.631 -3.511 -6.492 1.00 34.34 N ATOM 0 H ASN A 42 1.242 -4.224 -2.179 1.00 72.01 H new ATOM 0 HA ASN A 42 0.870 -4.991 -4.889 1.00 62.42 H new ATOM 0 HB2 ASN A 42 2.379 -3.159 -3.908 1.00 33.14 H new ATOM 0 HB3 ASN A 42 3.485 -4.436 -3.440 1.00 33.14 H new ATOM 0 HD21 ASN A 42 2.987 -3.470 -7.447 1.00 34.34 H new ATOM 0 HD22 ASN A 42 1.747 -3.059 -6.258 1.00 34.34 H new ATOM 82 N LYS A 43 2.872 -6.925 -3.087 1.00 62.24 N ATOM 83 CA LYS A 43 3.430 -8.269 -2.997 1.00 71.44 C ATOM 84 C LYS A 43 2.321 -9.314 -2.922 1.00 23.42 C ATOM 85 O LYS A 43 2.382 -10.348 -3.589 1.00 54.25 O ATOM 86 CB LYS A 43 4.339 -8.386 -1.772 1.00 43.50 C ATOM 87 CG LYS A 43 3.662 -7.989 -0.472 1.00 14.51 C ATOM 88 CD LYS A 43 4.675 -7.755 0.636 1.00 13.41 C ATOM 89 CE LYS A 43 5.402 -9.038 1.007 1.00 75.20 C ATOM 90 NZ LYS A 43 6.252 -8.864 2.217 1.00 32.51 N ATOM 0 H LYS A 43 3.165 -6.296 -2.339 1.00 62.24 H new ATOM 0 HA LYS A 43 4.018 -8.452 -3.896 1.00 71.44 H new ATOM 0 HB2 LYS A 43 4.692 -9.414 -1.689 1.00 43.50 H new ATOM 0 HB3 LYS A 43 5.218 -7.758 -1.921 1.00 43.50 H new ATOM 0 HG2 LYS A 43 3.076 -7.083 -0.628 1.00 14.51 H new ATOM 0 HG3 LYS A 43 2.965 -8.771 -0.170 1.00 14.51 H new ATOM 0 HD2 LYS A 43 5.399 -7.005 0.316 1.00 13.41 H new ATOM 0 HD3 LYS A 43 4.169 -7.355 1.515 1.00 13.41 H new ATOM 0 HE2 LYS A 43 4.674 -9.829 1.185 1.00 75.20 H new ATOM 0 HE3 LYS A 43 6.023 -9.359 0.170 1.00 75.20 H new ATOM 0 HZ1 LYS A 43 6.731 -9.761 2.437 1.00 32.51 H new ATOM 0 HZ2 LYS A 43 6.963 -8.127 2.038 1.00 32.51 H new ATOM 0 HZ3 LYS A 43 5.657 -8.583 3.022 1.00 32.51 H new ATOM 104 N LEU A 44 1.310 -9.039 -2.106 1.00 54.13 N ATOM 105 CA LEU A 44 0.186 -9.955 -1.945 1.00 12.13 C ATOM 106 C LEU A 44 -0.475 -10.248 -3.288 1.00 31.32 C ATOM 107 O LEU A 44 -0.757 -11.402 -3.613 1.00 62.23 O ATOM 108 CB LEU A 44 -0.841 -9.367 -0.976 1.00 35.24 C ATOM 109 CG LEU A 44 -0.783 -9.887 0.461 1.00 31.32 C ATOM 110 CD1 LEU A 44 0.621 -9.738 1.026 1.00 12.34 C ATOM 111 CD2 LEU A 44 -1.792 -9.156 1.334 1.00 33.35 C ATOM 0 H LEU A 44 1.245 -8.189 -1.545 1.00 54.13 H new ATOM 0 HA LEU A 44 0.568 -10.891 -1.537 1.00 12.13 H new ATOM 0 HB2 LEU A 44 -0.713 -8.285 -0.955 1.00 35.24 H new ATOM 0 HB3 LEU A 44 -1.838 -9.562 -1.372 1.00 35.24 H new ATOM 0 HG LEU A 44 -1.039 -10.946 0.454 1.00 31.32 H new ATOM 0 HD11 LEU A 44 0.643 -10.113 2.049 1.00 12.34 H new ATOM 0 HD12 LEU A 44 1.321 -10.308 0.415 1.00 12.34 H new ATOM 0 HD13 LEU A 44 0.906 -8.686 1.019 1.00 12.34 H new ATOM 0 HD21 LEU A 44 -1.737 -9.539 2.353 1.00 33.35 H new ATOM 0 HD22 LEU A 44 -1.567 -8.089 1.335 1.00 33.35 H new ATOM 0 HD23 LEU A 44 -2.796 -9.315 0.941 1.00 33.35 H new ATOM 123 N CYS A 45 -0.718 -9.198 -4.064 1.00 4.23 N ATOM 124 CA CYS A 45 -1.344 -9.343 -5.373 1.00 11.30 C ATOM 125 C CYS A 45 -0.436 -10.110 -6.328 1.00 43.45 C ATOM 126 O CYS A 45 -0.879 -11.026 -7.020 1.00 11.31 O ATOM 127 CB CYS A 45 -1.676 -7.969 -5.958 1.00 3.14 C ATOM 128 SG CYS A 45 -2.729 -8.026 -7.426 1.00 33.31 S ATOM 0 H CYS A 45 -0.491 -8.237 -3.809 1.00 4.23 H new ATOM 0 HA CYS A 45 -2.267 -9.908 -5.246 1.00 11.30 H new ATOM 0 HB2 CYS A 45 -2.170 -7.370 -5.193 1.00 3.14 H new ATOM 0 HB3 CYS A 45 -0.746 -7.459 -6.211 1.00 3.14 H new ATOM 0 HG CYS A 45 -2.955 -6.816 -7.845 1.00 33.31 H new ATOM 134 N GLU A 46 0.837 -9.727 -6.362 1.00 40.01 N ATOM 135 CA GLU A 46 1.807 -10.378 -7.235 1.00 52.33 C ATOM 136 C GLU A 46 1.843 -11.882 -6.983 1.00 33.33 C ATOM 137 O GLU A 46 2.188 -12.663 -7.870 1.00 30.55 O ATOM 138 CB GLU A 46 3.199 -9.780 -7.022 1.00 63.45 C ATOM 139 CG GLU A 46 4.103 -9.895 -8.239 1.00 1.14 C ATOM 140 CD GLU A 46 4.620 -11.305 -8.451 1.00 12.32 C ATOM 141 OE1 GLU A 46 4.492 -11.819 -9.582 1.00 12.32 O ATOM 142 OE2 GLU A 46 5.151 -11.894 -7.487 1.00 5.33 O ATOM 0 H GLU A 46 1.220 -8.970 -5.796 1.00 40.01 H new ATOM 0 HA GLU A 46 1.500 -10.208 -8.267 1.00 52.33 H new ATOM 0 HB2 GLU A 46 3.097 -8.728 -6.754 1.00 63.45 H new ATOM 0 HB3 GLU A 46 3.675 -10.279 -6.178 1.00 63.45 H new ATOM 0 HG2 GLU A 46 3.555 -9.576 -9.125 1.00 1.14 H new ATOM 0 HG3 GLU A 46 4.948 -9.216 -8.125 1.00 1.14 H new ATOM 149 N TYR A 47 1.484 -12.281 -5.767 1.00 43.43 N ATOM 150 CA TYR A 47 1.478 -13.691 -5.396 1.00 1.40 C ATOM 151 C TYR A 47 0.120 -14.323 -5.682 1.00 35.32 C ATOM 152 O TYR A 47 0.025 -15.517 -5.962 1.00 62.41 O ATOM 153 CB TYR A 47 1.827 -13.851 -3.915 1.00 74.33 C ATOM 154 CG TYR A 47 3.265 -13.516 -3.592 1.00 21.10 C ATOM 155 CD1 TYR A 47 3.588 -12.758 -2.473 1.00 35.43 C ATOM 156 CD2 TYR A 47 4.302 -13.956 -4.406 1.00 35.12 C ATOM 157 CE1 TYR A 47 4.900 -12.449 -2.174 1.00 23.04 C ATOM 158 CE2 TYR A 47 5.617 -13.653 -4.114 1.00 2.14 C ATOM 159 CZ TYR A 47 5.911 -12.899 -2.997 1.00 5.03 C ATOM 160 OH TYR A 47 7.221 -12.594 -2.703 1.00 13.50 O ATOM 0 H TYR A 47 1.194 -11.648 -5.022 1.00 43.43 H new ATOM 0 HA TYR A 47 2.230 -14.203 -5.997 1.00 1.40 H new ATOM 0 HB2 TYR A 47 1.172 -13.210 -3.325 1.00 74.33 H new ATOM 0 HB3 TYR A 47 1.625 -14.878 -3.612 1.00 74.33 H new ATOM 0 HD1 TYR A 47 2.799 -12.404 -1.826 1.00 35.43 H new ATOM 0 HD2 TYR A 47 4.075 -14.545 -5.282 1.00 35.12 H new ATOM 0 HE1 TYR A 47 5.133 -11.858 -1.301 1.00 23.04 H new ATOM 0 HE2 TYR A 47 6.411 -14.004 -4.756 1.00 2.14 H new ATOM 0 HH TYR A 47 7.809 -12.987 -3.381 1.00 13.50 H new ATOM 170 N ASN A 48 -0.931 -13.512 -5.609 1.00 23.01 N ATOM 171 CA ASN A 48 -2.285 -13.991 -5.860 1.00 13.13 C ATOM 172 C ASN A 48 -2.624 -13.913 -7.345 1.00 44.43 C ATOM 173 O ASN A 48 -3.731 -14.256 -7.760 1.00 2.21 O ATOM 174 CB ASN A 48 -3.295 -13.174 -5.051 1.00 52.24 C ATOM 175 CG ASN A 48 -3.098 -13.327 -3.556 1.00 20.04 C ATOM 176 OD1 ASN A 48 -3.050 -12.341 -2.820 1.00 44.24 O ATOM 177 ND2 ASN A 48 -2.983 -14.568 -3.098 1.00 62.44 N ATOM 0 H ASN A 48 -0.871 -12.520 -5.378 1.00 23.01 H new ATOM 0 HA ASN A 48 -2.338 -15.034 -5.548 1.00 13.13 H new ATOM 0 HB2 ASN A 48 -3.206 -12.122 -5.320 1.00 52.24 H new ATOM 0 HB3 ASN A 48 -4.305 -13.486 -5.315 1.00 52.24 H new ATOM 0 HD21 ASN A 48 -2.849 -14.733 -2.100 1.00 62.44 H new ATOM 0 HD22 ASN A 48 -3.029 -15.356 -3.744 1.00 62.44 H new ATOM 184 N VAL A 49 -1.662 -13.459 -8.143 1.00 25.13 N ATOM 185 CA VAL A 49 -1.856 -13.337 -9.583 1.00 31.25 C ATOM 186 C VAL A 49 -0.949 -14.298 -10.343 1.00 35.51 C ATOM 187 O VAL A 49 -1.216 -14.640 -11.496 1.00 2.45 O ATOM 188 CB VAL A 49 -1.583 -11.900 -10.066 1.00 72.51 C ATOM 189 CG1 VAL A 49 -0.109 -11.556 -9.913 1.00 35.21 C ATOM 190 CG2 VAL A 49 -2.032 -11.731 -11.510 1.00 4.53 C ATOM 0 H VAL A 49 -0.740 -13.170 -7.816 1.00 25.13 H new ATOM 0 HA VAL A 49 -2.897 -13.589 -9.785 1.00 31.25 H new ATOM 0 HB VAL A 49 -2.158 -11.211 -9.447 1.00 72.51 H new ATOM 0 HG11 VAL A 49 0.065 -10.537 -10.259 1.00 35.21 H new ATOM 0 HG12 VAL A 49 0.176 -11.636 -8.864 1.00 35.21 H new ATOM 0 HG13 VAL A 49 0.489 -12.248 -10.506 1.00 35.21 H new ATOM 0 HG21 VAL A 49 -1.832 -10.710 -11.836 1.00 4.53 H new ATOM 0 HG22 VAL A 49 -1.485 -12.428 -12.145 1.00 4.53 H new ATOM 0 HG23 VAL A 49 -3.100 -11.933 -11.585 1.00 4.53 H new ATOM 200 N PHE A 50 0.123 -14.733 -9.690 1.00 2.02 N ATOM 201 CA PHE A 50 1.071 -15.656 -10.304 1.00 52.54 C ATOM 202 C PHE A 50 1.297 -16.875 -9.415 1.00 41.14 C ATOM 203 O PHE A 50 1.421 -17.999 -9.903 1.00 53.25 O ATOM 204 CB PHE A 50 2.402 -14.950 -10.571 1.00 22.24 C ATOM 205 CG PHE A 50 3.185 -15.554 -11.702 1.00 13.13 C ATOM 206 CD1 PHE A 50 2.804 -15.339 -13.017 1.00 22.43 C ATOM 207 CD2 PHE A 50 4.301 -16.335 -11.450 1.00 71.21 C ATOM 208 CE1 PHE A 50 3.522 -15.894 -14.059 1.00 60.42 C ATOM 209 CE2 PHE A 50 5.023 -16.892 -12.489 1.00 31.53 C ATOM 210 CZ PHE A 50 4.633 -16.671 -13.795 1.00 4.20 C ATOM 0 H PHE A 50 0.357 -14.461 -8.735 1.00 2.02 H new ATOM 0 HA PHE A 50 0.650 -15.993 -11.251 1.00 52.54 H new ATOM 0 HB2 PHE A 50 2.209 -13.900 -10.793 1.00 22.24 H new ATOM 0 HB3 PHE A 50 3.007 -14.978 -9.665 1.00 22.24 H new ATOM 0 HD1 PHE A 50 1.937 -14.731 -13.230 1.00 22.43 H new ATOM 0 HD2 PHE A 50 4.611 -16.511 -10.430 1.00 71.21 H new ATOM 0 HE1 PHE A 50 3.215 -15.720 -15.080 1.00 60.42 H new ATOM 0 HE2 PHE A 50 5.891 -17.499 -12.279 1.00 31.53 H new ATOM 0 HZ PHE A 50 5.196 -17.105 -14.608 1.00 4.20 H new ATOM 220 N HIS A 51 1.351 -16.644 -8.107 1.00 72.54 N ATOM 221 CA HIS A 51 1.562 -17.724 -7.149 1.00 43.50 C ATOM 222 C HIS A 51 0.232 -18.234 -6.603 1.00 41.13 C ATOM 223 O HIS A 51 0.128 -18.592 -5.431 1.00 14.41 O ATOM 224 CB HIS A 51 2.449 -17.246 -5.999 1.00 2.12 C ATOM 225 CG HIS A 51 3.325 -18.320 -5.432 1.00 22.40 C ATOM 226 ND1 HIS A 51 4.530 -18.061 -4.814 1.00 44.12 N ATOM 227 CD2 HIS A 51 3.164 -19.664 -5.390 1.00 44.34 C ATOM 228 CE1 HIS A 51 5.074 -19.198 -4.419 1.00 32.33 C ATOM 229 NE2 HIS A 51 4.264 -20.186 -4.756 1.00 25.20 N ATOM 0 H HIS A 51 1.252 -15.720 -7.686 1.00 72.54 H new ATOM 0 HA HIS A 51 2.060 -18.544 -7.666 1.00 43.50 H new ATOM 0 HB2 HIS A 51 3.075 -16.426 -6.351 1.00 2.12 H new ATOM 0 HB3 HIS A 51 1.817 -16.847 -5.205 1.00 2.12 H new ATOM 0 HD2 HIS A 51 2.326 -20.221 -5.782 1.00 44.34 H new ATOM 0 HE1 HIS A 51 6.020 -19.302 -3.908 1.00 32.33 H new ATOM 0 HE2 HIS A 51 4.429 -21.176 -4.575 1.00 25.20 H new ATOM 237 N ASN A 52 -0.782 -18.264 -7.462 1.00 41.20 N ATOM 238 CA ASN A 52 -2.106 -18.729 -7.065 1.00 60.12 C ATOM 239 C ASN A 52 -2.806 -19.430 -8.225 1.00 74.32 C ATOM 240 O ASN A 52 -2.400 -19.301 -9.380 1.00 63.42 O ATOM 241 CB ASN A 52 -2.956 -17.555 -6.576 1.00 35.22 C ATOM 242 CG ASN A 52 -4.261 -18.008 -5.949 1.00 60.10 C ATOM 243 OD1 ASN A 52 -4.266 -18.730 -4.952 1.00 3.34 O ATOM 244 ND2 ASN A 52 -5.376 -17.585 -6.533 1.00 71.32 N ATOM 0 H ASN A 52 -0.712 -17.972 -8.437 1.00 41.20 H new ATOM 0 HA ASN A 52 -1.984 -19.444 -6.251 1.00 60.12 H new ATOM 0 HB2 ASN A 52 -2.387 -16.977 -5.848 1.00 35.22 H new ATOM 0 HB3 ASN A 52 -3.170 -16.891 -7.413 1.00 35.22 H new ATOM 0 HD21 ASN A 52 -6.284 -17.858 -6.157 1.00 71.32 H new ATOM 0 HD22 ASN A 52 -5.325 -16.987 -7.358 1.00 71.32 H new ATOM 251 N LYS A 53 -3.862 -20.172 -7.910 1.00 33.51 N ATOM 252 CA LYS A 53 -4.622 -20.893 -8.924 1.00 60.34 C ATOM 253 C LYS A 53 -6.111 -20.581 -8.813 1.00 61.04 C ATOM 254 O LYS A 53 -6.509 -19.635 -8.133 1.00 1.03 O ATOM 255 CB LYS A 53 -4.394 -22.400 -8.786 1.00 75.45 C ATOM 256 CG LYS A 53 -5.091 -23.013 -7.584 1.00 74.10 C ATOM 257 CD LYS A 53 -4.118 -23.786 -6.709 1.00 53.25 C ATOM 258 CE LYS A 53 -3.047 -22.875 -6.128 1.00 74.42 C ATOM 259 NZ LYS A 53 -2.696 -23.254 -4.732 1.00 23.14 N ATOM 0 H LYS A 53 -4.211 -20.290 -6.959 1.00 33.51 H new ATOM 0 HA LYS A 53 -4.273 -20.567 -9.904 1.00 60.34 H new ATOM 0 HB2 LYS A 53 -4.745 -22.896 -9.691 1.00 75.45 H new ATOM 0 HB3 LYS A 53 -3.324 -22.592 -8.712 1.00 75.45 H new ATOM 0 HG2 LYS A 53 -5.564 -22.226 -6.996 1.00 74.10 H new ATOM 0 HG3 LYS A 53 -5.885 -23.679 -7.923 1.00 74.10 H new ATOM 0 HD2 LYS A 53 -4.662 -24.272 -5.899 1.00 53.25 H new ATOM 0 HD3 LYS A 53 -3.647 -24.575 -7.295 1.00 53.25 H new ATOM 0 HE2 LYS A 53 -2.154 -22.920 -6.752 1.00 74.42 H new ATOM 0 HE3 LYS A 53 -3.398 -21.843 -6.147 1.00 74.42 H new ATOM 0 HZ1 LYS A 53 -1.963 -22.610 -4.371 1.00 23.14 H new ATOM 0 HZ2 LYS A 53 -3.542 -23.187 -4.131 1.00 23.14 H new ATOM 0 HZ3 LYS A 53 -2.337 -24.230 -4.717 1.00 23.14 H new ATOM 273 N THR A 54 -6.931 -21.383 -9.486 1.00 10.13 N ATOM 274 CA THR A 54 -8.376 -21.192 -9.462 1.00 63.31 C ATOM 275 C THR A 54 -8.753 -19.791 -9.929 1.00 71.23 C ATOM 276 O THR A 54 -9.216 -18.967 -9.141 1.00 11.32 O ATOM 277 CB THR A 54 -8.950 -21.423 -8.052 1.00 1.25 C ATOM 278 OG1 THR A 54 -8.529 -22.698 -7.553 1.00 43.45 O ATOM 279 CG2 THR A 54 -10.470 -21.356 -8.068 1.00 64.23 C ATOM 0 H THR A 54 -6.619 -22.171 -10.054 1.00 10.13 H new ATOM 0 HA THR A 54 -8.803 -21.927 -10.145 1.00 63.31 H new ATOM 0 HB THR A 54 -8.574 -20.636 -7.398 1.00 1.25 H new ATOM 0 HG1 THR A 54 -8.897 -22.836 -6.655 1.00 43.45 H new ATOM 0 HG21 THR A 54 -10.852 -21.522 -7.061 1.00 64.23 H new ATOM 0 HG22 THR A 54 -10.787 -20.374 -8.419 1.00 64.23 H new ATOM 0 HG23 THR A 54 -10.861 -22.124 -8.736 1.00 64.23 H new ATOM 287 N PHE A 55 -8.553 -19.528 -11.216 1.00 50.33 N ATOM 288 CA PHE A 55 -8.872 -18.225 -11.789 1.00 34.13 C ATOM 289 C PHE A 55 -10.366 -18.111 -12.081 1.00 44.13 C ATOM 290 O PHE A 55 -10.964 -19.013 -12.666 1.00 72.01 O ATOM 291 CB PHE A 55 -8.071 -17.998 -13.072 1.00 41.21 C ATOM 292 CG PHE A 55 -6.695 -17.447 -12.830 1.00 1.43 C ATOM 293 CD1 PHE A 55 -6.113 -16.577 -13.737 1.00 41.55 C ATOM 294 CD2 PHE A 55 -5.983 -17.799 -11.694 1.00 71.14 C ATOM 295 CE1 PHE A 55 -4.847 -16.067 -13.517 1.00 61.24 C ATOM 296 CE2 PHE A 55 -4.717 -17.293 -11.469 1.00 11.33 C ATOM 297 CZ PHE A 55 -4.148 -16.427 -12.382 1.00 2.31 C ATOM 0 H PHE A 55 -8.172 -20.200 -11.882 1.00 50.33 H new ATOM 0 HA PHE A 55 -8.602 -17.460 -11.061 1.00 34.13 H new ATOM 0 HB2 PHE A 55 -7.986 -18.942 -13.610 1.00 41.21 H new ATOM 0 HB3 PHE A 55 -8.620 -17.312 -13.717 1.00 41.21 H new ATOM 0 HD1 PHE A 55 -6.655 -16.293 -14.627 1.00 41.55 H new ATOM 0 HD2 PHE A 55 -6.423 -18.476 -10.977 1.00 71.14 H new ATOM 0 HE1 PHE A 55 -4.406 -15.388 -14.232 1.00 61.24 H new ATOM 0 HE2 PHE A 55 -4.173 -17.575 -10.580 1.00 11.33 H new ATOM 0 HZ PHE A 55 -3.158 -16.032 -12.208 1.00 2.31 H new ATOM 307 N GLU A 56 -10.960 -16.995 -11.669 1.00 62.43 N ATOM 308 CA GLU A 56 -12.383 -16.764 -11.886 1.00 51.10 C ATOM 309 C GLU A 56 -12.654 -15.296 -12.202 1.00 3.32 C ATOM 310 O GLU A 56 -11.731 -14.481 -12.261 1.00 74.43 O ATOM 311 CB GLU A 56 -13.185 -17.188 -10.654 1.00 21.13 C ATOM 312 CG GLU A 56 -12.815 -18.566 -10.132 1.00 33.50 C ATOM 313 CD GLU A 56 -13.813 -19.094 -9.119 1.00 53.24 C ATOM 314 OE1 GLU A 56 -13.378 -19.565 -8.048 1.00 3.21 O ATOM 315 OE2 GLU A 56 -15.029 -19.036 -9.398 1.00 71.02 O ATOM 0 H GLU A 56 -10.478 -16.238 -11.184 1.00 62.43 H new ATOM 0 HA GLU A 56 -12.696 -17.365 -12.739 1.00 51.10 H new ATOM 0 HB2 GLU A 56 -13.032 -16.455 -9.862 1.00 21.13 H new ATOM 0 HB3 GLU A 56 -14.247 -17.175 -10.900 1.00 21.13 H new ATOM 0 HG2 GLU A 56 -12.750 -19.262 -10.969 1.00 33.50 H new ATOM 0 HG3 GLU A 56 -11.827 -18.524 -9.675 1.00 33.50 H new ATOM 322 N LEU A 57 -13.924 -14.965 -12.404 1.00 13.20 N ATOM 323 CA LEU A 57 -14.318 -13.595 -12.714 1.00 40.25 C ATOM 324 C LEU A 57 -13.505 -12.596 -11.897 1.00 33.13 C ATOM 325 O LEU A 57 -12.897 -12.936 -10.882 1.00 35.44 O ATOM 326 CB LEU A 57 -15.811 -13.398 -12.443 1.00 64.44 C ATOM 327 CG LEU A 57 -16.387 -14.179 -11.262 1.00 23.32 C ATOM 328 CD1 LEU A 57 -17.246 -13.275 -10.392 1.00 51.23 C ATOM 329 CD2 LEU A 57 -17.193 -15.373 -11.753 1.00 41.43 C ATOM 0 H LEU A 57 -14.699 -15.626 -12.359 1.00 13.20 H new ATOM 0 HA LEU A 57 -14.121 -13.417 -13.771 1.00 40.25 H new ATOM 0 HB2 LEU A 57 -15.992 -12.337 -12.274 1.00 64.44 H new ATOM 0 HB3 LEU A 57 -16.363 -13.677 -13.341 1.00 64.44 H new ATOM 0 HG LEU A 57 -15.559 -14.549 -10.658 1.00 23.32 H new ATOM 0 HD11 LEU A 57 -17.647 -13.849 -9.556 1.00 51.23 H new ATOM 0 HD12 LEU A 57 -16.639 -12.454 -10.010 1.00 51.23 H new ATOM 0 HD13 LEU A 57 -18.068 -12.874 -10.985 1.00 51.23 H new ATOM 0 HD21 LEU A 57 -17.595 -15.917 -10.898 1.00 41.43 H new ATOM 0 HD22 LEU A 57 -18.014 -15.025 -12.380 1.00 41.43 H new ATOM 0 HD23 LEU A 57 -16.548 -16.034 -12.333 1.00 41.43 H new ATOM 341 N PRO A 58 -13.495 -11.332 -12.346 1.00 63.44 N ATOM 342 CA PRO A 58 -12.763 -10.258 -11.670 1.00 1.54 C ATOM 343 C PRO A 58 -13.392 -9.880 -10.333 1.00 31.21 C ATOM 344 O PRO A 58 -13.231 -8.757 -9.855 1.00 64.11 O ATOM 345 CB PRO A 58 -12.858 -9.089 -12.654 1.00 61.31 C ATOM 346 CG PRO A 58 -14.092 -9.359 -13.444 1.00 64.24 C ATOM 347 CD PRO A 58 -14.197 -10.856 -13.550 1.00 3.43 C ATOM 0 HA PRO A 58 -11.740 -10.550 -11.431 1.00 1.54 H new ATOM 0 HB2 PRO A 58 -12.924 -8.135 -12.131 1.00 61.31 H new ATOM 0 HB3 PRO A 58 -11.979 -9.040 -13.297 1.00 61.31 H new ATOM 0 HG2 PRO A 58 -14.970 -8.940 -12.952 1.00 64.24 H new ATOM 0 HG3 PRO A 58 -14.031 -8.901 -14.431 1.00 64.24 H new ATOM 0 HD2 PRO A 58 -15.236 -11.186 -13.567 1.00 3.43 H new ATOM 0 HD3 PRO A 58 -13.730 -11.228 -14.462 1.00 3.43 H new ATOM 355 N ARG A 59 -14.109 -10.825 -9.734 1.00 31.32 N ATOM 356 CA ARG A 59 -14.763 -10.591 -8.452 1.00 72.11 C ATOM 357 C ARG A 59 -14.864 -11.884 -7.649 1.00 32.52 C ATOM 358 O ARG A 59 -15.960 -12.367 -7.365 1.00 53.34 O ATOM 359 CB ARG A 59 -16.158 -10.002 -8.667 1.00 53.35 C ATOM 360 CG ARG A 59 -16.153 -8.506 -8.937 1.00 44.14 C ATOM 361 CD ARG A 59 -15.738 -7.719 -7.704 1.00 11.10 C ATOM 362 NE ARG A 59 -14.960 -6.532 -8.048 1.00 42.01 N ATOM 363 CZ ARG A 59 -14.810 -5.491 -7.237 1.00 2.22 C ATOM 364 NH1 ARG A 59 -15.382 -5.491 -6.041 1.00 4.54 N ATOM 365 NH2 ARG A 59 -14.086 -4.447 -7.622 1.00 31.35 N ATOM 0 H ARG A 59 -14.252 -11.760 -10.116 1.00 31.32 H new ATOM 0 HA ARG A 59 -14.158 -9.880 -7.889 1.00 72.11 H new ATOM 0 HB2 ARG A 59 -16.633 -10.512 -9.505 1.00 53.35 H new ATOM 0 HB3 ARG A 59 -16.767 -10.201 -7.785 1.00 53.35 H new ATOM 0 HG2 ARG A 59 -15.470 -8.286 -9.758 1.00 44.14 H new ATOM 0 HG3 ARG A 59 -17.146 -8.189 -9.255 1.00 44.14 H new ATOM 0 HD2 ARG A 59 -16.627 -7.421 -7.148 1.00 11.10 H new ATOM 0 HD3 ARG A 59 -15.150 -8.359 -7.046 1.00 11.10 H new ATOM 0 HE ARG A 59 -14.507 -6.501 -8.961 1.00 42.01 H new ATOM 0 HH11 ARG A 59 -15.939 -6.292 -5.742 1.00 4.54 H new ATOM 0 HH12 ARG A 59 -15.265 -4.690 -5.420 1.00 4.54 H new ATOM 0 HH21 ARG A 59 -13.644 -4.444 -8.541 1.00 31.35 H new ATOM 0 HH22 ARG A 59 -13.971 -3.648 -6.998 1.00 31.35 H new ATOM 379 N ALA A 60 -13.713 -12.441 -7.286 1.00 12.02 N ATOM 380 CA ALA A 60 -13.672 -13.677 -6.514 1.00 60.04 C ATOM 381 C ALA A 60 -12.241 -14.184 -6.365 1.00 54.50 C ATOM 382 O ALA A 60 -11.546 -13.835 -5.411 1.00 41.41 O ATOM 383 CB ALA A 60 -14.544 -14.738 -7.170 1.00 43.32 C ATOM 0 H ALA A 60 -12.797 -12.056 -7.514 1.00 12.02 H new ATOM 0 HA ALA A 60 -14.061 -13.467 -5.518 1.00 60.04 H new ATOM 0 HB1 ALA A 60 -14.504 -15.656 -6.583 1.00 43.32 H new ATOM 0 HB2 ALA A 60 -15.573 -14.383 -7.219 1.00 43.32 H new ATOM 0 HB3 ALA A 60 -14.180 -14.936 -8.178 1.00 43.32 H new ATOM 389 N ARG A 61 -11.809 -15.008 -7.313 1.00 24.40 N ATOM 390 CA ARG A 61 -10.461 -15.564 -7.285 1.00 72.31 C ATOM 391 C ARG A 61 -10.090 -16.021 -5.877 1.00 75.02 C ATOM 392 O ARG A 61 -9.528 -15.257 -5.093 1.00 51.50 O ATOM 393 CB ARG A 61 -9.449 -14.529 -7.780 1.00 72.41 C ATOM 394 CG ARG A 61 -9.776 -13.967 -9.154 1.00 0.43 C ATOM 395 CD ARG A 61 -8.515 -13.587 -9.915 1.00 32.23 C ATOM 396 NE ARG A 61 -8.513 -14.124 -11.273 1.00 30.53 N ATOM 397 CZ ARG A 61 -7.867 -13.558 -12.286 1.00 74.10 C ATOM 398 NH1 ARG A 61 -7.175 -12.443 -12.095 1.00 73.44 N ATOM 399 NH2 ARG A 61 -7.913 -14.107 -13.493 1.00 60.12 N ATOM 0 H ARG A 61 -12.372 -15.306 -8.110 1.00 24.40 H new ATOM 0 HA ARG A 61 -10.439 -16.430 -7.947 1.00 72.31 H new ATOM 0 HB2 ARG A 61 -9.400 -13.709 -7.063 1.00 72.41 H new ATOM 0 HB3 ARG A 61 -8.460 -14.986 -7.809 1.00 72.41 H new ATOM 0 HG2 ARG A 61 -10.339 -14.705 -9.726 1.00 0.43 H new ATOM 0 HG3 ARG A 61 -10.416 -13.091 -9.047 1.00 0.43 H new ATOM 0 HD2 ARG A 61 -8.429 -12.501 -9.954 1.00 32.23 H new ATOM 0 HD3 ARG A 61 -7.642 -13.957 -9.378 1.00 32.23 H new ATOM 0 HE ARG A 61 -9.036 -14.981 -11.453 1.00 30.53 H new ATOM 0 HH11 ARG A 61 -7.138 -12.018 -11.168 1.00 73.44 H new ATOM 0 HH12 ARG A 61 -6.680 -12.010 -12.875 1.00 73.44 H new ATOM 0 HH21 ARG A 61 -8.445 -14.964 -13.643 1.00 60.12 H new ATOM 0 HH22 ARG A 61 -7.417 -13.672 -14.271 1.00 60.12 H new ATOM 413 N VAL A 62 -10.410 -17.273 -5.563 1.00 40.41 N ATOM 414 CA VAL A 62 -10.110 -17.832 -4.250 1.00 53.34 C ATOM 415 C VAL A 62 -8.627 -17.699 -3.922 1.00 74.52 C ATOM 416 O VAL A 62 -7.773 -17.852 -4.794 1.00 24.14 O ATOM 417 CB VAL A 62 -10.513 -19.316 -4.167 1.00 61.13 C ATOM 418 CG1 VAL A 62 -11.927 -19.516 -4.691 1.00 61.11 C ATOM 419 CG2 VAL A 62 -9.524 -20.180 -4.936 1.00 2.35 C ATOM 0 H VAL A 62 -10.877 -17.919 -6.200 1.00 40.41 H new ATOM 0 HA VAL A 62 -10.691 -17.265 -3.523 1.00 53.34 H new ATOM 0 HB VAL A 62 -10.492 -19.622 -3.121 1.00 61.13 H new ATOM 0 HG11 VAL A 62 -12.194 -20.571 -4.624 1.00 61.11 H new ATOM 0 HG12 VAL A 62 -12.623 -18.927 -4.094 1.00 61.11 H new ATOM 0 HG13 VAL A 62 -11.979 -19.194 -5.731 1.00 61.11 H new ATOM 0 HG21 VAL A 62 -9.824 -21.226 -4.867 1.00 2.35 H new ATOM 0 HG22 VAL A 62 -9.511 -19.875 -5.982 1.00 2.35 H new ATOM 0 HG23 VAL A 62 -8.528 -20.059 -4.510 1.00 2.35 H new ATOM 429 N ASN A 63 -8.330 -17.415 -2.659 1.00 3.05 N ATOM 430 CA ASN A 63 -6.949 -17.262 -2.214 1.00 60.04 C ATOM 431 C ASN A 63 -6.501 -18.474 -1.403 1.00 11.10 C ATOM 432 O ASN A 63 -7.265 -19.018 -0.604 1.00 43.42 O ATOM 433 CB ASN A 63 -6.798 -15.990 -1.378 1.00 35.04 C ATOM 434 CG ASN A 63 -7.369 -16.146 0.019 1.00 44.10 C ATOM 435 OD1 ASN A 63 -8.585 -16.142 0.209 1.00 40.20 O ATOM 436 ND2 ASN A 63 -6.490 -16.284 1.005 1.00 64.13 N ATOM 0 H ASN A 63 -9.026 -17.286 -1.925 1.00 3.05 H new ATOM 0 HA ASN A 63 -6.316 -17.185 -3.098 1.00 60.04 H new ATOM 0 HB2 ASN A 63 -5.743 -15.727 -1.309 1.00 35.04 H new ATOM 0 HB3 ASN A 63 -7.300 -15.165 -1.883 1.00 35.04 H new ATOM 0 HD21 ASN A 63 -6.814 -16.392 1.966 1.00 64.13 H new ATOM 0 HD22 ASN A 63 -5.491 -16.282 0.801 1.00 64.13 H new ATOM 443 N THR A 64 -5.257 -18.893 -1.613 1.00 1.23 N ATOM 444 CA THR A 64 -4.707 -20.040 -0.902 1.00 63.10 C ATOM 445 C THR A 64 -4.783 -19.840 0.607 1.00 22.23 C ATOM 446 O THR A 64 -5.272 -20.705 1.335 1.00 70.04 O ATOM 447 CB THR A 64 -3.242 -20.298 -1.301 1.00 25.20 C ATOM 448 OG1 THR A 64 -2.782 -21.522 -0.715 1.00 54.51 O ATOM 449 CG2 THR A 64 -2.349 -19.150 -0.855 1.00 21.01 C ATOM 0 H THR A 64 -4.611 -18.455 -2.270 1.00 1.23 H new ATOM 0 HA THR A 64 -5.310 -20.904 -1.182 1.00 63.10 H new ATOM 0 HB THR A 64 -3.193 -20.375 -2.387 1.00 25.20 H new ATOM 0 HG1 THR A 64 -1.850 -21.679 -0.975 1.00 54.51 H new ATOM 0 HG21 THR A 64 -1.319 -19.355 -1.148 1.00 21.01 H new ATOM 0 HG22 THR A 64 -2.683 -18.225 -1.326 1.00 21.01 H new ATOM 0 HG23 THR A 64 -2.404 -19.046 0.229 1.00 21.01 H new TER 457 THR A 64