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 Set 1.1: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.188 K(o=-0.19,f=-1.5) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 96:sc= 0.0105 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.416 X(o=-0.42,f=-0.4) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 52 ASN : amide:sc= -0.624 K(o=-0.62,f=-2.8) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 0.701 -0.073 -0.670 1.00 43.40 N ATOM 2 CA ILE A 38 1.582 -0.203 -1.824 1.00 4.40 C ATOM 3 C ILE A 38 2.385 -1.497 -1.759 1.00 64.43 C ATOM 4 O ILE A 38 2.164 -2.417 -2.547 1.00 4.31 O ATOM 5 CB ILE A 38 2.555 0.987 -1.926 1.00 61.05 C ATOM 6 CG1 ILE A 38 1.779 2.302 -2.024 1.00 33.21 C ATOM 7 CG2 ILE A 38 3.474 0.818 -3.127 1.00 71.12 C ATOM 8 CD1 ILE A 38 2.621 3.524 -1.734 1.00 44.11 C ATOM 0 HA ILE A 38 0.944 -0.218 -2.708 1.00 4.40 H new ATOM 0 HB ILE A 38 3.167 1.015 -1.025 1.00 61.05 H new ATOM 0 HG12 ILE A 38 1.356 2.391 -3.025 1.00 33.21 H new ATOM 0 HG13 ILE A 38 0.942 2.273 -1.326 1.00 33.21 H new ATOM 0 HG21 ILE A 38 4.156 1.667 -3.186 1.00 71.12 H new ATOM 0 HG22 ILE A 38 4.048 -0.102 -3.019 1.00 71.12 H new ATOM 0 HG23 ILE A 38 2.877 0.768 -4.038 1.00 71.12 H new ATOM 0 HD11 ILE A 38 2.005 4.419 -1.822 1.00 44.11 H new ATOM 0 HD12 ILE A 38 3.022 3.458 -0.723 1.00 44.11 H new ATOM 0 HD13 ILE A 38 3.443 3.577 -2.448 1.00 44.11 H new ATOM 20 N ALA A 39 3.317 -1.563 -0.814 1.00 44.41 N ATOM 21 CA ALA A 39 4.151 -2.746 -0.644 1.00 31.13 C ATOM 22 C ALA A 39 3.302 -3.976 -0.341 1.00 23.32 C ATOM 23 O ALA A 39 3.678 -5.099 -0.679 1.00 75.33 O ATOM 24 CB ALA A 39 5.169 -2.519 0.464 1.00 63.41 C ATOM 0 H ALA A 39 3.513 -0.810 -0.154 1.00 44.41 H new ATOM 0 HA ALA A 39 4.682 -2.924 -1.579 1.00 31.13 H new ATOM 0 HB1 ALA A 39 5.785 -3.411 0.580 1.00 63.41 H new ATOM 0 HB2 ALA A 39 5.803 -1.671 0.207 1.00 63.41 H new ATOM 0 HB3 ALA A 39 4.649 -2.313 1.399 1.00 63.41 H new ATOM 30 N ILE A 40 2.158 -3.757 0.299 1.00 63.44 N ATOM 31 CA ILE A 40 1.257 -4.849 0.646 1.00 0.12 C ATOM 32 C ILE A 40 0.517 -5.364 -0.584 1.00 25.12 C ATOM 33 O ILE A 40 0.474 -6.569 -0.836 1.00 40.14 O ATOM 34 CB ILE A 40 0.227 -4.413 1.705 1.00 23.13 C ATOM 35 CG1 ILE A 40 0.921 -4.141 3.041 1.00 24.25 C ATOM 36 CG2 ILE A 40 -0.848 -5.477 1.868 1.00 51.13 C ATOM 37 CD1 ILE A 40 1.608 -2.795 3.103 1.00 41.23 C ATOM 0 H ILE A 40 1.834 -2.834 0.587 1.00 63.44 H new ATOM 0 HA ILE A 40 1.874 -5.648 1.057 1.00 0.12 H new ATOM 0 HB ILE A 40 -0.249 -3.492 1.370 1.00 23.13 H new ATOM 0 HG12 ILE A 40 0.185 -4.201 3.842 1.00 24.25 H new ATOM 0 HG13 ILE A 40 1.657 -4.924 3.225 1.00 24.25 H new ATOM 0 HG21 ILE A 40 -1.568 -5.154 2.620 1.00 51.13 H new ATOM 0 HG22 ILE A 40 -1.359 -5.627 0.917 1.00 51.13 H new ATOM 0 HG23 ILE A 40 -0.388 -6.413 2.184 1.00 51.13 H new ATOM 0 HD11 ILE A 40 2.078 -2.671 4.079 1.00 41.23 H new ATOM 0 HD12 ILE A 40 2.368 -2.738 2.324 1.00 41.23 H new ATOM 0 HD13 ILE A 40 0.873 -2.004 2.951 1.00 41.23 H new ATOM 49 N LEU A 41 -0.062 -4.444 -1.347 1.00 63.24 N ATOM 50 CA LEU A 41 -0.799 -4.805 -2.554 1.00 4.43 C ATOM 51 C LEU A 41 0.120 -5.468 -3.575 1.00 32.10 C ATOM 52 O LEU A 41 -0.331 -6.238 -4.422 1.00 53.42 O ATOM 53 CB LEU A 41 -1.450 -3.564 -3.167 1.00 0.20 C ATOM 54 CG LEU A 41 -2.431 -2.808 -2.270 1.00 21.00 C ATOM 55 CD1 LEU A 41 -2.519 -1.348 -2.686 1.00 43.03 C ATOM 56 CD2 LEU A 41 -3.805 -3.461 -2.314 1.00 0.53 C ATOM 0 H LEU A 41 -0.036 -3.443 -1.152 1.00 63.24 H new ATOM 0 HA LEU A 41 -1.577 -5.517 -2.277 1.00 4.43 H new ATOM 0 HB2 LEU A 41 -0.660 -2.876 -3.469 1.00 0.20 H new ATOM 0 HB3 LEU A 41 -1.975 -3.864 -4.074 1.00 0.20 H new ATOM 0 HG LEU A 41 -2.063 -2.850 -1.245 1.00 21.00 H new ATOM 0 HD11 LEU A 41 -3.222 -0.826 -2.036 1.00 43.03 H new ATOM 0 HD12 LEU A 41 -1.535 -0.886 -2.602 1.00 43.03 H new ATOM 0 HD13 LEU A 41 -2.863 -1.284 -3.718 1.00 43.03 H new ATOM 0 HD21 LEU A 41 -4.490 -2.910 -1.670 1.00 0.53 H new ATOM 0 HD22 LEU A 41 -4.180 -3.450 -3.337 1.00 0.53 H new ATOM 0 HD23 LEU A 41 -3.729 -4.491 -1.966 1.00 0.53 H new ATOM 68 N ASN A 42 1.411 -5.166 -3.486 1.00 40.24 N ATOM 69 CA ASN A 42 2.394 -5.734 -4.402 1.00 34.41 C ATOM 70 C ASN A 42 2.665 -7.198 -4.068 1.00 22.10 C ATOM 71 O ASN A 42 2.444 -8.086 -4.892 1.00 33.14 O ATOM 72 CB ASN A 42 3.698 -4.936 -4.344 1.00 35.03 C ATOM 73 CG ASN A 42 4.739 -5.459 -5.314 1.00 3.31 C ATOM 74 OD1 ASN A 42 4.441 -6.285 -6.177 1.00 1.33 O ATOM 75 ND2 ASN A 42 5.970 -4.978 -5.176 1.00 73.41 N ATOM 0 H ASN A 42 1.801 -4.531 -2.789 1.00 40.24 H new ATOM 0 HA ASN A 42 1.988 -5.679 -5.412 1.00 34.41 H new ATOM 0 HB2 ASN A 42 3.491 -3.889 -4.567 1.00 35.03 H new ATOM 0 HB3 ASN A 42 4.098 -4.973 -3.331 1.00 35.03 H new ATOM 0 HD21 ASN A 42 6.713 -5.292 -5.800 1.00 73.41 H new ATOM 0 HD22 ASN A 42 6.172 -4.294 -4.446 1.00 73.41 H new ATOM 82 N LYS A 43 3.146 -7.443 -2.854 1.00 10.23 N ATOM 83 CA LYS A 43 3.447 -8.798 -2.408 1.00 74.21 C ATOM 84 C LYS A 43 2.218 -9.694 -2.524 1.00 74.22 C ATOM 85 O LYS A 43 2.305 -10.826 -3.002 1.00 31.43 O ATOM 86 CB LYS A 43 3.945 -8.783 -0.961 1.00 53.32 C ATOM 87 CG LYS A 43 3.004 -8.074 -0.002 1.00 24.13 C ATOM 88 CD LYS A 43 3.693 -7.745 1.312 1.00 14.14 C ATOM 89 CE LYS A 43 3.978 -9.000 2.122 1.00 35.42 C ATOM 90 NZ LYS A 43 5.152 -8.826 3.021 1.00 14.14 N ATOM 0 H LYS A 43 3.336 -6.720 -2.160 1.00 10.23 H new ATOM 0 HA LYS A 43 4.230 -9.199 -3.051 1.00 74.21 H new ATOM 0 HB2 LYS A 43 4.088 -9.810 -0.624 1.00 53.32 H new ATOM 0 HB3 LYS A 43 4.920 -8.297 -0.926 1.00 53.32 H new ATOM 0 HG2 LYS A 43 2.638 -7.156 -0.462 1.00 24.13 H new ATOM 0 HG3 LYS A 43 2.135 -8.704 0.189 1.00 24.13 H new ATOM 0 HD2 LYS A 43 4.627 -7.220 1.113 1.00 14.14 H new ATOM 0 HD3 LYS A 43 3.065 -7.070 1.894 1.00 14.14 H new ATOM 0 HE2 LYS A 43 3.101 -9.256 2.716 1.00 35.42 H new ATOM 0 HE3 LYS A 43 4.159 -9.835 1.446 1.00 35.42 H new ATOM 0 HZ1 LYS A 43 5.313 -9.703 3.555 1.00 14.14 H new ATOM 0 HZ2 LYS A 43 5.995 -8.607 2.453 1.00 14.14 H new ATOM 0 HZ3 LYS A 43 4.969 -8.046 3.684 1.00 14.14 H new ATOM 104 N LEU A 44 1.073 -9.181 -2.086 1.00 43.35 N ATOM 105 CA LEU A 44 -0.175 -9.934 -2.143 1.00 24.22 C ATOM 106 C LEU A 44 -0.508 -10.328 -3.578 1.00 74.21 C ATOM 107 O LEU A 44 -0.544 -11.512 -3.915 1.00 20.41 O ATOM 108 CB LEU A 44 -1.318 -9.110 -1.549 1.00 52.11 C ATOM 109 CG LEU A 44 -1.628 -9.358 -0.072 1.00 43.53 C ATOM 110 CD1 LEU A 44 -0.366 -9.228 0.767 1.00 62.44 C ATOM 111 CD2 LEU A 44 -2.697 -8.392 0.418 1.00 72.23 C ATOM 0 H LEU A 44 0.983 -8.246 -1.687 1.00 43.35 H new ATOM 0 HA LEU A 44 -0.049 -10.844 -1.556 1.00 24.22 H new ATOM 0 HB2 LEU A 44 -1.082 -8.054 -1.678 1.00 52.11 H new ATOM 0 HB3 LEU A 44 -2.221 -9.308 -2.127 1.00 52.11 H new ATOM 0 HG LEU A 44 -2.008 -10.374 0.034 1.00 43.53 H new ATOM 0 HD11 LEU A 44 -0.606 -9.408 1.815 1.00 62.44 H new ATOM 0 HD12 LEU A 44 0.370 -9.959 0.433 1.00 62.44 H new ATOM 0 HD13 LEU A 44 0.043 -8.224 0.655 1.00 62.44 H new ATOM 0 HD21 LEU A 44 -2.905 -8.583 1.471 1.00 72.23 H new ATOM 0 HD22 LEU A 44 -2.344 -7.368 0.298 1.00 72.23 H new ATOM 0 HD23 LEU A 44 -3.608 -8.533 -0.163 1.00 72.23 H new ATOM 123 N CYS A 45 -0.750 -9.329 -4.419 1.00 70.13 N ATOM 124 CA CYS A 45 -1.080 -9.571 -5.819 1.00 65.15 C ATOM 125 C CYS A 45 -0.042 -10.477 -6.473 1.00 63.44 C ATOM 126 O CYS A 45 -0.386 -11.473 -7.109 1.00 52.25 O ATOM 127 CB CYS A 45 -1.170 -8.247 -6.580 1.00 22.31 C ATOM 128 SG CYS A 45 -2.691 -7.320 -6.270 1.00 70.31 S ATOM 0 H CYS A 45 -0.724 -8.344 -4.156 1.00 70.13 H new ATOM 0 HA CYS A 45 -2.048 -10.070 -5.857 1.00 65.15 H new ATOM 0 HB2 CYS A 45 -0.317 -7.626 -6.309 1.00 22.31 H new ATOM 0 HB3 CYS A 45 -1.091 -8.448 -7.648 1.00 22.31 H new ATOM 0 HG CYS A 45 -2.478 -6.435 -5.342 1.00 70.31 H new ATOM 134 N GLU A 46 1.230 -10.124 -6.313 1.00 71.22 N ATOM 135 CA GLU A 46 2.318 -10.905 -6.891 1.00 35.23 C ATOM 136 C GLU A 46 2.254 -12.356 -6.422 1.00 73.24 C ATOM 137 O GLU A 46 2.756 -13.259 -7.092 1.00 50.25 O ATOM 138 CB GLU A 46 3.669 -10.295 -6.514 1.00 22.12 C ATOM 139 CG GLU A 46 4.803 -10.709 -7.437 1.00 74.41 C ATOM 140 CD GLU A 46 6.164 -10.299 -6.910 1.00 51.33 C ATOM 141 OE1 GLU A 46 7.146 -11.022 -7.179 1.00 42.31 O ATOM 142 OE2 GLU A 46 6.247 -9.255 -6.229 1.00 62.44 O ATOM 0 H GLU A 46 1.532 -9.303 -5.788 1.00 71.22 H new ATOM 0 HA GLU A 46 2.209 -10.886 -7.975 1.00 35.23 H new ATOM 0 HB2 GLU A 46 3.583 -9.208 -6.523 1.00 22.12 H new ATOM 0 HB3 GLU A 46 3.918 -10.586 -5.494 1.00 22.12 H new ATOM 0 HG2 GLU A 46 4.780 -11.790 -7.571 1.00 74.41 H new ATOM 0 HG3 GLU A 46 4.648 -10.262 -8.419 1.00 74.41 H new ATOM 149 N TYR A 47 1.633 -12.572 -5.268 1.00 25.02 N ATOM 150 CA TYR A 47 1.506 -13.912 -4.707 1.00 62.14 C ATOM 151 C TYR A 47 0.172 -14.541 -5.097 1.00 13.25 C ATOM 152 O TYR A 47 -0.013 -15.752 -4.983 1.00 41.23 O ATOM 153 CB TYR A 47 1.636 -13.865 -3.184 1.00 55.00 C ATOM 154 CG TYR A 47 3.048 -14.082 -2.689 1.00 53.12 C ATOM 155 CD1 TYR A 47 4.124 -13.455 -3.304 1.00 4.34 C ATOM 156 CD2 TYR A 47 3.305 -14.914 -1.606 1.00 40.32 C ATOM 157 CE1 TYR A 47 5.416 -13.651 -2.855 1.00 42.32 C ATOM 158 CE2 TYR A 47 4.594 -15.114 -1.150 1.00 75.40 C ATOM 159 CZ TYR A 47 5.646 -14.481 -1.778 1.00 74.21 C ATOM 160 OH TYR A 47 6.931 -14.678 -1.328 1.00 11.04 O ATOM 0 H TYR A 47 1.210 -11.836 -4.703 1.00 25.02 H new ATOM 0 HA TYR A 47 2.309 -14.527 -5.114 1.00 62.14 H new ATOM 0 HB2 TYR A 47 1.280 -12.899 -2.827 1.00 55.00 H new ATOM 0 HB3 TYR A 47 0.987 -14.625 -2.749 1.00 55.00 H new ATOM 0 HD1 TYR A 47 3.948 -12.803 -4.147 1.00 4.34 H new ATOM 0 HD2 TYR A 47 2.484 -15.413 -1.113 1.00 40.32 H new ATOM 0 HE1 TYR A 47 6.242 -13.157 -3.345 1.00 42.32 H new ATOM 0 HE2 TYR A 47 4.777 -15.763 -0.306 1.00 75.40 H new ATOM 0 HH TYR A 47 6.919 -15.289 -0.562 1.00 11.04 H new ATOM 170 N ASN A 48 -0.756 -13.707 -5.557 1.00 22.45 N ATOM 171 CA ASN A 48 -2.074 -14.180 -5.963 1.00 72.22 C ATOM 172 C ASN A 48 -2.175 -14.269 -7.483 1.00 14.51 C ATOM 173 O ASN A 48 -3.227 -14.604 -8.027 1.00 55.45 O ATOM 174 CB ASN A 48 -3.162 -13.250 -5.422 1.00 22.44 C ATOM 175 CG ASN A 48 -3.121 -13.132 -3.910 1.00 40.43 C ATOM 176 OD1 ASN A 48 -3.204 -12.033 -3.360 1.00 64.24 O ATOM 177 ND2 ASN A 48 -2.993 -14.265 -3.231 1.00 64.51 N ATOM 0 H ASN A 48 -0.619 -12.701 -5.658 1.00 22.45 H new ATOM 0 HA ASN A 48 -2.219 -15.177 -5.548 1.00 72.22 H new ATOM 0 HB2 ASN A 48 -3.044 -12.261 -5.864 1.00 22.44 H new ATOM 0 HB3 ASN A 48 -4.140 -13.622 -5.729 1.00 22.44 H new ATOM 0 HD21 ASN A 48 -2.960 -14.248 -2.212 1.00 64.51 H new ATOM 0 HD22 ASN A 48 -2.928 -15.153 -3.728 1.00 64.51 H new ATOM 184 N VAL A 49 -1.074 -13.966 -8.163 1.00 22.14 N ATOM 185 CA VAL A 49 -1.037 -14.013 -9.619 1.00 53.24 C ATOM 186 C VAL A 49 -0.147 -15.149 -10.111 1.00 11.23 C ATOM 187 O VAL A 49 -0.401 -15.742 -11.159 1.00 51.12 O ATOM 188 CB VAL A 49 -0.529 -12.685 -10.211 1.00 12.50 C ATOM 189 CG1 VAL A 49 -0.425 -12.780 -11.725 1.00 42.45 C ATOM 190 CG2 VAL A 49 -1.440 -11.537 -9.802 1.00 40.31 C ATOM 0 H VAL A 49 -0.195 -13.685 -7.728 1.00 22.14 H new ATOM 0 HA VAL A 49 -2.059 -14.185 -9.955 1.00 53.24 H new ATOM 0 HB VAL A 49 0.467 -12.488 -9.814 1.00 12.50 H new ATOM 0 HG11 VAL A 49 -0.065 -11.832 -12.125 1.00 42.45 H new ATOM 0 HG12 VAL A 49 0.271 -13.575 -11.993 1.00 42.45 H new ATOM 0 HG13 VAL A 49 -1.407 -13.001 -12.144 1.00 42.45 H new ATOM 0 HG21 VAL A 49 -1.066 -10.606 -10.229 1.00 40.31 H new ATOM 0 HG22 VAL A 49 -2.449 -11.725 -10.169 1.00 40.31 H new ATOM 0 HG23 VAL A 49 -1.458 -11.456 -8.715 1.00 40.31 H new ATOM 200 N PHE A 50 0.898 -15.448 -9.346 1.00 14.43 N ATOM 201 CA PHE A 50 1.827 -16.513 -9.703 1.00 40.00 C ATOM 202 C PHE A 50 1.819 -17.617 -8.650 1.00 61.42 C ATOM 203 O PHE A 50 1.993 -18.795 -8.968 1.00 3.54 O ATOM 204 CB PHE A 50 3.242 -15.953 -9.860 1.00 42.22 C ATOM 205 CG PHE A 50 3.330 -14.810 -10.830 1.00 41.35 C ATOM 206 CD1 PHE A 50 3.073 -13.512 -10.418 1.00 72.21 C ATOM 207 CD2 PHE A 50 3.669 -15.033 -12.155 1.00 44.23 C ATOM 208 CE1 PHE A 50 3.153 -12.458 -11.308 1.00 42.14 C ATOM 209 CE2 PHE A 50 3.752 -13.983 -13.050 1.00 13.52 C ATOM 210 CZ PHE A 50 3.492 -12.694 -12.626 1.00 41.32 C ATOM 0 H PHE A 50 1.122 -14.967 -8.475 1.00 14.43 H new ATOM 0 HA PHE A 50 1.505 -16.939 -10.653 1.00 40.00 H new ATOM 0 HB2 PHE A 50 3.603 -15.621 -8.886 1.00 42.22 H new ATOM 0 HB3 PHE A 50 3.906 -16.752 -10.191 1.00 42.22 H new ATOM 0 HD1 PHE A 50 2.807 -13.322 -9.389 1.00 72.21 H new ATOM 0 HD2 PHE A 50 3.871 -16.039 -12.492 1.00 44.23 H new ATOM 0 HE1 PHE A 50 2.951 -11.451 -10.974 1.00 42.14 H new ATOM 0 HE2 PHE A 50 4.020 -14.170 -14.079 1.00 13.52 H new ATOM 0 HZ PHE A 50 3.554 -11.872 -13.324 1.00 41.32 H new ATOM 220 N HIS A 51 1.616 -17.229 -7.395 1.00 63.02 N ATOM 221 CA HIS A 51 1.586 -18.186 -6.294 1.00 55.54 C ATOM 222 C HIS A 51 0.153 -18.605 -5.979 1.00 11.53 C ATOM 223 O HIS A 51 -0.136 -19.084 -4.884 1.00 34.45 O ATOM 224 CB HIS A 51 2.239 -17.584 -5.050 1.00 24.10 C ATOM 225 CG HIS A 51 3.623 -18.096 -4.794 1.00 4.10 C ATOM 226 ND1 HIS A 51 3.972 -18.785 -3.651 1.00 53.14 N ATOM 227 CD2 HIS A 51 4.749 -18.017 -5.542 1.00 32.41 C ATOM 228 CE1 HIS A 51 5.252 -19.106 -3.707 1.00 31.42 C ATOM 229 NE2 HIS A 51 5.747 -18.653 -4.844 1.00 54.43 N ATOM 0 H HIS A 51 1.470 -16.259 -7.115 1.00 63.02 H new ATOM 0 HA HIS A 51 2.147 -19.070 -6.597 1.00 55.54 H new ATOM 0 HB2 HIS A 51 2.275 -16.500 -5.157 1.00 24.10 H new ATOM 0 HB3 HIS A 51 1.615 -17.798 -4.182 1.00 24.10 H new ATOM 0 HD2 HIS A 51 4.845 -17.542 -6.507 1.00 32.41 H new ATOM 0 HE1 HIS A 51 5.801 -19.647 -2.951 1.00 31.42 H new ATOM 0 HE2 HIS A 51 6.713 -18.758 -5.154 1.00 54.43 H new ATOM 237 N ASN A 52 -0.740 -18.419 -6.946 1.00 3.22 N ATOM 238 CA ASN A 52 -2.143 -18.776 -6.770 1.00 64.31 C ATOM 239 C ASN A 52 -2.733 -19.318 -8.068 1.00 64.35 C ATOM 240 O ASN A 52 -2.179 -19.113 -9.149 1.00 24.23 O ATOM 241 CB ASN A 52 -2.945 -17.561 -6.300 1.00 72.42 C ATOM 242 CG ASN A 52 -4.379 -17.914 -5.954 1.00 61.13 C ATOM 243 OD1 ASN A 52 -4.639 -18.607 -4.971 1.00 34.51 O ATOM 244 ND2 ASN A 52 -5.317 -17.437 -6.764 1.00 32.10 N ATOM 0 H ASN A 52 -0.517 -18.023 -7.859 1.00 3.22 H new ATOM 0 HA ASN A 52 -2.201 -19.557 -6.011 1.00 64.31 H new ATOM 0 HB2 ASN A 52 -2.460 -17.125 -5.427 1.00 72.42 H new ATOM 0 HB3 ASN A 52 -2.939 -16.801 -7.081 1.00 72.42 H new ATOM 0 HD21 ASN A 52 -6.300 -17.641 -6.582 1.00 32.10 H new ATOM 0 HD22 ASN A 52 -5.055 -16.866 -7.568 1.00 32.10 H new ATOM 251 N LYS A 53 -3.861 -20.011 -7.955 1.00 62.14 N ATOM 252 CA LYS A 53 -4.529 -20.582 -9.119 1.00 43.21 C ATOM 253 C LYS A 53 -6.032 -20.333 -9.060 1.00 35.34 C ATOM 254 O LYS A 53 -6.510 -19.536 -8.251 1.00 25.42 O ATOM 255 CB LYS A 53 -4.252 -22.085 -9.205 1.00 54.54 C ATOM 256 CG LYS A 53 -5.022 -22.904 -8.184 1.00 71.12 C ATOM 257 CD LYS A 53 -4.102 -23.826 -7.402 1.00 33.42 C ATOM 258 CE LYS A 53 -3.259 -23.053 -6.399 1.00 60.44 C ATOM 259 NZ LYS A 53 -3.825 -23.128 -5.024 1.00 52.31 N ATOM 0 H LYS A 53 -4.332 -20.191 -7.068 1.00 62.14 H new ATOM 0 HA LYS A 53 -4.133 -20.095 -10.010 1.00 43.21 H new ATOM 0 HB2 LYS A 53 -4.505 -22.436 -10.205 1.00 54.54 H new ATOM 0 HB3 LYS A 53 -3.185 -22.258 -9.067 1.00 54.54 H new ATOM 0 HG2 LYS A 53 -5.540 -22.236 -7.496 1.00 71.12 H new ATOM 0 HG3 LYS A 53 -5.786 -23.494 -8.691 1.00 71.12 H new ATOM 0 HD2 LYS A 53 -4.696 -24.576 -6.879 1.00 33.42 H new ATOM 0 HD3 LYS A 53 -3.449 -24.361 -8.092 1.00 33.42 H new ATOM 0 HE2 LYS A 53 -2.244 -23.450 -6.396 1.00 60.44 H new ATOM 0 HE3 LYS A 53 -3.193 -22.010 -6.708 1.00 60.44 H new ATOM 0 HZ1 LYS A 53 -3.222 -22.589 -4.370 1.00 52.31 H new ATOM 0 HZ2 LYS A 53 -4.784 -22.726 -5.021 1.00 52.31 H new ATOM 0 HZ3 LYS A 53 -3.865 -24.121 -4.719 1.00 52.31 H new ATOM 273 N THR A 54 -6.776 -21.021 -9.920 1.00 71.54 N ATOM 274 CA THR A 54 -8.225 -20.876 -9.965 1.00 55.44 C ATOM 275 C THR A 54 -8.624 -19.434 -10.260 1.00 71.11 C ATOM 276 O THR A 54 -9.179 -18.745 -9.404 1.00 21.44 O ATOM 277 CB THR A 54 -8.876 -21.315 -8.640 1.00 63.40 C ATOM 278 OG1 THR A 54 -8.452 -22.641 -8.303 1.00 34.12 O ATOM 279 CG2 THR A 54 -10.393 -21.272 -8.741 1.00 60.32 C ATOM 0 H THR A 54 -6.398 -21.685 -10.596 1.00 71.54 H new ATOM 0 HA THR A 54 -8.582 -21.521 -10.768 1.00 55.44 H new ATOM 0 HB THR A 54 -8.561 -20.623 -7.859 1.00 63.40 H new ATOM 0 HG1 THR A 54 -8.868 -22.913 -7.459 1.00 34.12 H new ATOM 0 HG21 THR A 54 -10.830 -21.586 -7.793 1.00 60.32 H new ATOM 0 HG22 THR A 54 -10.714 -20.256 -8.969 1.00 60.32 H new ATOM 0 HG23 THR A 54 -10.724 -21.943 -9.533 1.00 60.32 H new ATOM 287 N PHE A 55 -8.339 -18.983 -11.477 1.00 63.22 N ATOM 288 CA PHE A 55 -8.668 -17.622 -11.885 1.00 24.31 C ATOM 289 C PHE A 55 -10.137 -17.514 -12.284 1.00 5.05 C ATOM 290 O PHE A 55 -10.646 -18.338 -13.042 1.00 52.44 O ATOM 291 CB PHE A 55 -7.778 -17.187 -13.051 1.00 64.50 C ATOM 292 CG PHE A 55 -6.452 -16.631 -12.618 1.00 5.21 C ATOM 293 CD1 PHE A 55 -5.847 -15.609 -13.333 1.00 72.30 C ATOM 294 CD2 PHE A 55 -5.810 -17.128 -11.495 1.00 64.55 C ATOM 295 CE1 PHE A 55 -4.627 -15.096 -12.937 1.00 3.10 C ATOM 296 CE2 PHE A 55 -4.589 -16.619 -11.094 1.00 40.34 C ATOM 297 CZ PHE A 55 -3.997 -15.600 -11.816 1.00 34.34 C ATOM 0 H PHE A 55 -7.881 -19.540 -12.198 1.00 63.22 H new ATOM 0 HA PHE A 55 -8.491 -16.962 -11.036 1.00 24.31 H new ATOM 0 HB2 PHE A 55 -7.608 -18.041 -13.706 1.00 64.50 H new ATOM 0 HB3 PHE A 55 -8.304 -16.434 -13.638 1.00 64.50 H new ATOM 0 HD1 PHE A 55 -6.335 -15.209 -14.210 1.00 72.30 H new ATOM 0 HD2 PHE A 55 -6.269 -17.923 -10.926 1.00 64.55 H new ATOM 0 HE1 PHE A 55 -4.166 -14.301 -13.504 1.00 3.10 H new ATOM 0 HE2 PHE A 55 -4.098 -17.017 -10.218 1.00 40.34 H new ATOM 0 HZ PHE A 55 -3.044 -15.199 -11.504 1.00 34.34 H new ATOM 307 N GLU A 56 -10.810 -16.492 -11.765 1.00 75.11 N ATOM 308 CA GLU A 56 -12.221 -16.277 -12.066 1.00 0.12 C ATOM 309 C GLU A 56 -12.536 -14.787 -12.161 1.00 1.24 C ATOM 310 O GLU A 56 -11.654 -13.943 -11.999 1.00 3.54 O ATOM 311 CB GLU A 56 -13.099 -16.928 -10.995 1.00 3.33 C ATOM 312 CG GLU A 56 -12.718 -18.366 -10.687 1.00 73.35 C ATOM 313 CD GLU A 56 -13.628 -19.002 -9.654 1.00 62.42 C ATOM 314 OE1 GLU A 56 -13.395 -20.178 -9.304 1.00 74.50 O ATOM 315 OE2 GLU A 56 -14.571 -18.325 -9.196 1.00 54.03 O ATOM 0 H GLU A 56 -10.402 -15.801 -11.135 1.00 75.11 H new ATOM 0 HA GLU A 56 -12.435 -16.738 -13.030 1.00 0.12 H new ATOM 0 HB2 GLU A 56 -13.036 -16.340 -10.079 1.00 3.33 H new ATOM 0 HB3 GLU A 56 -14.138 -16.898 -11.322 1.00 3.33 H new ATOM 0 HG2 GLU A 56 -12.752 -18.952 -11.606 1.00 73.35 H new ATOM 0 HG3 GLU A 56 -11.689 -18.396 -10.328 1.00 73.35 H new ATOM 322 N LEU A 57 -13.799 -14.471 -12.425 1.00 1.13 N ATOM 323 CA LEU A 57 -14.232 -13.083 -12.542 1.00 42.31 C ATOM 324 C LEU A 57 -13.542 -12.207 -11.501 1.00 32.34 C ATOM 325 O LEU A 57 -13.036 -12.688 -10.486 1.00 74.23 O ATOM 326 CB LEU A 57 -15.750 -12.986 -12.382 1.00 30.14 C ATOM 327 CG LEU A 57 -16.277 -13.020 -10.947 1.00 22.15 C ATOM 328 CD1 LEU A 57 -17.788 -12.853 -10.929 1.00 13.24 C ATOM 329 CD2 LEU A 57 -15.874 -14.317 -10.261 1.00 62.51 C ATOM 0 H LEU A 57 -14.541 -15.157 -12.562 1.00 1.13 H new ATOM 0 HA LEU A 57 -13.954 -12.724 -13.533 1.00 42.31 H new ATOM 0 HB2 LEU A 57 -16.086 -12.060 -12.849 1.00 30.14 H new ATOM 0 HB3 LEU A 57 -16.207 -13.807 -12.935 1.00 30.14 H new ATOM 0 HG LEU A 57 -15.834 -12.189 -10.398 1.00 22.15 H new ATOM 0 HD11 LEU A 57 -18.145 -12.880 -9.899 1.00 13.24 H new ATOM 0 HD12 LEU A 57 -18.054 -11.897 -11.380 1.00 13.24 H new ATOM 0 HD13 LEU A 57 -18.250 -13.662 -11.494 1.00 13.24 H new ATOM 0 HD21 LEU A 57 -16.258 -14.323 -9.241 1.00 62.51 H new ATOM 0 HD22 LEU A 57 -16.288 -15.163 -10.810 1.00 62.51 H new ATOM 0 HD23 LEU A 57 -14.787 -14.395 -10.240 1.00 62.51 H new ATOM 341 N PRO A 58 -13.522 -10.890 -11.754 1.00 32.32 N ATOM 342 CA PRO A 58 -12.900 -9.919 -10.848 1.00 73.54 C ATOM 343 C PRO A 58 -13.680 -9.757 -9.548 1.00 72.02 C ATOM 344 O PRO A 58 -13.743 -8.665 -8.984 1.00 14.23 O ATOM 345 CB PRO A 58 -12.925 -8.618 -11.653 1.00 51.41 C ATOM 346 CG PRO A 58 -14.058 -8.783 -12.606 1.00 13.30 C ATOM 347 CD PRO A 58 -14.106 -10.247 -12.943 1.00 63.41 C ATOM 0 HA PRO A 58 -11.900 -10.228 -10.542 1.00 73.54 H new ATOM 0 HB2 PRO A 58 -13.075 -7.755 -11.005 1.00 51.41 H new ATOM 0 HB3 PRO A 58 -11.984 -8.461 -12.180 1.00 51.41 H new ATOM 0 HG2 PRO A 58 -14.996 -8.455 -12.158 1.00 13.30 H new ATOM 0 HG3 PRO A 58 -13.905 -8.181 -13.502 1.00 13.30 H new ATOM 0 HD2 PRO A 58 -15.127 -10.585 -13.122 1.00 63.41 H new ATOM 0 HD3 PRO A 58 -13.534 -10.471 -13.843 1.00 63.41 H new ATOM 355 N ARG A 59 -14.272 -10.850 -9.078 1.00 71.21 N ATOM 356 CA ARG A 59 -15.049 -10.828 -7.844 1.00 45.03 C ATOM 357 C ARG A 59 -15.070 -12.207 -7.191 1.00 13.32 C ATOM 358 O ARG A 59 -16.129 -12.813 -7.033 1.00 74.13 O ATOM 359 CB ARG A 59 -16.478 -10.362 -8.125 1.00 34.12 C ATOM 360 CG ARG A 59 -17.146 -9.695 -6.933 1.00 75.45 C ATOM 361 CD ARG A 59 -16.461 -8.387 -6.571 1.00 34.24 C ATOM 362 NE ARG A 59 -17.249 -7.601 -5.625 1.00 23.14 N ATOM 363 CZ ARG A 59 -18.362 -6.955 -5.953 1.00 44.33 C ATOM 364 NH1 ARG A 59 -18.816 -7.001 -7.198 1.00 31.20 N ATOM 365 NH2 ARG A 59 -19.023 -6.260 -5.036 1.00 23.41 N ATOM 0 H ARG A 59 -14.229 -11.762 -9.533 1.00 71.21 H new ATOM 0 HA ARG A 59 -14.575 -10.127 -7.157 1.00 45.03 H new ATOM 0 HB2 ARG A 59 -16.466 -9.664 -8.962 1.00 34.12 H new ATOM 0 HB3 ARG A 59 -17.077 -11.219 -8.434 1.00 34.12 H new ATOM 0 HG2 ARG A 59 -18.195 -9.507 -7.161 1.00 75.45 H new ATOM 0 HG3 ARG A 59 -17.122 -10.369 -6.077 1.00 75.45 H new ATOM 0 HD2 ARG A 59 -15.482 -8.597 -6.141 1.00 34.24 H new ATOM 0 HD3 ARG A 59 -16.293 -7.803 -7.476 1.00 34.24 H new ATOM 0 HE ARG A 59 -16.927 -7.545 -4.659 1.00 23.14 H new ATOM 0 HH11 ARG A 59 -18.310 -7.533 -7.906 1.00 31.20 H new ATOM 0 HH12 ARG A 59 -19.671 -6.504 -7.448 1.00 31.20 H new ATOM 0 HH21 ARG A 59 -18.676 -6.221 -4.077 1.00 23.41 H new ATOM 0 HH22 ARG A 59 -19.878 -5.764 -5.290 1.00 23.41 H new ATOM 379 N ALA A 60 -13.894 -12.695 -6.813 1.00 64.52 N ATOM 380 CA ALA A 60 -13.778 -14.001 -6.176 1.00 22.22 C ATOM 381 C ALA A 60 -12.320 -14.440 -6.085 1.00 33.34 C ATOM 382 O ALA A 60 -11.651 -14.198 -5.080 1.00 31.51 O ATOM 383 CB ALA A 60 -14.596 -15.034 -6.937 1.00 24.34 C ATOM 0 H ALA A 60 -13.008 -12.206 -6.937 1.00 64.52 H new ATOM 0 HA ALA A 60 -14.169 -13.919 -5.162 1.00 22.22 H new ATOM 0 HB1 ALA A 60 -14.500 -16.005 -6.450 1.00 24.34 H new ATOM 0 HB2 ALA A 60 -15.644 -14.734 -6.945 1.00 24.34 H new ATOM 0 HB3 ALA A 60 -14.231 -15.104 -7.962 1.00 24.34 H new ATOM 389 N ARG A 61 -11.835 -15.087 -7.139 1.00 42.03 N ATOM 390 CA ARG A 61 -10.457 -15.561 -7.177 1.00 22.52 C ATOM 391 C ARG A 61 -10.060 -16.185 -5.842 1.00 1.33 C ATOM 392 O ARG A 61 -9.496 -15.516 -4.976 1.00 1.04 O ATOM 393 CB ARG A 61 -9.508 -14.411 -7.517 1.00 2.32 C ATOM 394 CG ARG A 61 -9.871 -13.680 -8.799 1.00 71.43 C ATOM 395 CD ARG A 61 -8.635 -13.148 -9.506 1.00 43.53 C ATOM 396 NE ARG A 61 -8.568 -13.586 -10.898 1.00 31.34 N ATOM 397 CZ ARG A 61 -7.948 -12.904 -11.854 1.00 72.44 C ATOM 398 NH1 ARG A 61 -7.345 -11.758 -11.571 1.00 65.44 N ATOM 399 NH2 ARG A 61 -7.931 -13.369 -13.097 1.00 60.02 N ATOM 0 H ARG A 61 -12.376 -15.295 -7.978 1.00 42.03 H new ATOM 0 HA ARG A 61 -10.383 -16.324 -7.952 1.00 22.52 H new ATOM 0 HB2 ARG A 61 -9.503 -13.699 -6.692 1.00 2.32 H new ATOM 0 HB3 ARG A 61 -8.494 -14.802 -7.606 1.00 2.32 H new ATOM 0 HG2 ARG A 61 -10.410 -14.355 -9.464 1.00 71.43 H new ATOM 0 HG3 ARG A 61 -10.544 -12.854 -8.570 1.00 71.43 H new ATOM 0 HD2 ARG A 61 -8.637 -12.059 -9.469 1.00 43.53 H new ATOM 0 HD3 ARG A 61 -7.743 -13.483 -8.977 1.00 43.53 H new ATOM 0 HE ARG A 61 -9.022 -14.464 -11.149 1.00 31.34 H new ATOM 0 HH11 ARG A 61 -7.356 -11.398 -10.617 1.00 65.44 H new ATOM 0 HH12 ARG A 61 -6.870 -11.236 -12.307 1.00 65.44 H new ATOM 0 HH21 ARG A 61 -8.394 -14.250 -13.318 1.00 60.02 H new ATOM 0 HH22 ARG A 61 -7.455 -12.845 -13.831 1.00 60.02 H new ATOM 413 N VAL A 62 -10.359 -17.470 -5.682 1.00 61.13 N ATOM 414 CA VAL A 62 -10.033 -18.184 -4.454 1.00 32.24 C ATOM 415 C VAL A 62 -8.544 -18.087 -4.140 1.00 15.24 C ATOM 416 O VAL A 62 -7.705 -18.157 -5.036 1.00 40.41 O ATOM 417 CB VAL A 62 -10.431 -19.669 -4.545 1.00 73.21 C ATOM 418 CG1 VAL A 62 -11.861 -19.809 -5.044 1.00 35.12 C ATOM 419 CG2 VAL A 62 -9.467 -20.424 -5.447 1.00 70.34 C ATOM 0 H VAL A 62 -10.827 -18.038 -6.388 1.00 61.13 H new ATOM 0 HA VAL A 62 -10.602 -17.711 -3.653 1.00 32.24 H new ATOM 0 HB VAL A 62 -10.376 -20.104 -3.547 1.00 73.21 H new ATOM 0 HG11 VAL A 62 -12.124 -20.865 -5.102 1.00 35.12 H new ATOM 0 HG12 VAL A 62 -12.538 -19.303 -4.355 1.00 35.12 H new ATOM 0 HG13 VAL A 62 -11.947 -19.359 -6.033 1.00 35.12 H new ATOM 0 HG21 VAL A 62 -9.763 -21.472 -5.500 1.00 70.34 H new ATOM 0 HG22 VAL A 62 -9.488 -19.990 -6.447 1.00 70.34 H new ATOM 0 HG23 VAL A 62 -8.458 -20.352 -5.042 1.00 70.34 H new ATOM 429 N ASN A 63 -8.225 -17.926 -2.860 1.00 4.43 N ATOM 430 CA ASN A 63 -6.836 -17.818 -2.427 1.00 31.54 C ATOM 431 C ASN A 63 -6.174 -19.192 -2.379 1.00 64.01 C ATOM 432 O ASN A 63 -6.831 -20.218 -2.560 1.00 2.24 O ATOM 433 CB ASN A 63 -6.759 -17.155 -1.050 1.00 51.12 C ATOM 434 CG ASN A 63 -7.455 -17.969 0.024 1.00 44.12 C ATOM 435 OD1 ASN A 63 -8.635 -17.764 0.307 1.00 72.25 O ATOM 436 ND2 ASN A 63 -6.723 -18.898 0.628 1.00 34.03 N ATOM 0 H ASN A 63 -8.908 -17.867 -2.105 1.00 4.43 H new ATOM 0 HA ASN A 63 -6.303 -17.201 -3.150 1.00 31.54 H new ATOM 0 HB2 ASN A 63 -5.714 -17.015 -0.775 1.00 51.12 H new ATOM 0 HB3 ASN A 63 -7.211 -16.164 -1.101 1.00 51.12 H new ATOM 0 HD21 ASN A 63 -7.136 -19.477 1.359 1.00 34.03 H new ATOM 0 HD22 ASN A 63 -5.748 -19.033 0.360 1.00 34.03 H new ATOM 443 N THR A 64 -4.867 -19.205 -2.134 1.00 41.21 N ATOM 444 CA THR A 64 -4.115 -20.451 -2.063 1.00 62.01 C ATOM 445 C THR A 64 -4.158 -21.040 -0.658 1.00 33.22 C ATOM 446 O THR A 64 -4.700 -22.125 -0.445 1.00 34.11 O ATOM 447 CB THR A 64 -2.645 -20.245 -2.476 1.00 11.54 C ATOM 448 OG1 THR A 64 -1.936 -21.486 -2.399 1.00 63.01 O ATOM 449 CG2 THR A 64 -1.972 -19.214 -1.582 1.00 1.11 C ATOM 0 H THR A 64 -4.308 -18.366 -1.981 1.00 41.21 H new ATOM 0 HA THR A 64 -4.587 -21.144 -2.759 1.00 62.01 H new ATOM 0 HB THR A 64 -2.626 -19.880 -3.503 1.00 11.54 H new ATOM 0 HG1 THR A 64 -1.003 -21.347 -2.665 1.00 63.01 H new ATOM 0 HG21 THR A 64 -0.935 -19.085 -1.892 1.00 1.11 H new ATOM 0 HG22 THR A 64 -2.497 -18.262 -1.665 1.00 1.11 H new ATOM 0 HG23 THR A 64 -2.001 -19.555 -0.547 1.00 1.11 H new