USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -125:sc= 0.476 (180deg=-0.0946) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 0:sc= 0 USER MOD Single : A 20 TYR OH : rot -50:sc= 0.733 USER MOD Single : A 21 LYS NZ :NH3+ -122:sc= -0.102 (180deg=-1.31!) USER MOD Single : A 22 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.74) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc=-0.00209 X(o=-0.0021,f=-0.044) USER MOD Single : A 34 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.5!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0135) USER MOD Single : A 43 HIS : no HD1:sc= -0.414 X(o=-0.41,f=-0.049) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 1.530 -0.656 -1.685 1.00 50.23 N HETATM 2 CN FME A 1 0.500 0.262 -1.815 1.00 72.32 C HETATM 3 O1 FME A 1 0.334 0.957 -2.790 1.00 20.32 O HETATM 4 CA FME A 1 2.303 -0.960 -2.913 1.00 64.34 C HETATM 5 CB FME A 1 1.450 -1.702 -3.967 1.00 73.53 C HETATM 6 CG FME A 1 2.262 -2.486 -5.016 1.00 4.25 C HETATM 7 SD FME A 1 2.556 -4.176 -4.394 1.00 72.53 S HETATM 8 CE FME A 1 3.806 -4.679 -5.611 1.00 12.42 C HETATM 9 C FME A 1 3.076 0.245 -3.447 1.00 60.13 C HETATM 10 O FME A 1 2.798 0.769 -4.525 1.00 14.32 O HETATM 0 HG3 FME A 1 1.721 -2.521 -5.962 1.00 4.25 H new HETATM 0 HG2 FME A 1 3.211 -1.985 -5.210 1.00 4.25 H new HETATM 0 HE3 FME A 1 4.124 -5.701 -5.404 1.00 12.42 H new HETATM 0 HE2 FME A 1 3.380 -4.627 -6.613 1.00 12.42 H new HETATM 0 HE1 FME A 1 4.665 -4.011 -5.547 1.00 12.42 H new HETATM 0 HCN FME A 1 -0.203 0.363 -0.988 1.00 72.32 H new HETATM 0 HB3 FME A 1 0.783 -2.394 -3.453 1.00 73.53 H new HETATM 0 HB2 FME A 1 0.821 -0.976 -4.482 1.00 73.53 H new HETATM 0 HA FME A 1 3.084 -1.667 -2.633 1.00 64.34 H new HETATM 0 H FME A 1 1.745 -1.099 -0.792 1.00 50.23 H new ATOM 20 N GLY A 2 4.076 0.662 -2.677 1.00 1.22 N ATOM 21 CA GLY A 2 4.906 1.782 -3.080 1.00 52.53 C ATOM 22 C GLY A 2 5.950 2.135 -2.040 1.00 24.32 C ATOM 23 O GLY A 2 6.255 3.308 -1.829 1.00 13.23 O ATOM 0 H GLY A 2 4.326 0.244 -1.781 1.00 1.22 H new ATOM 0 HA2 GLY A 2 5.402 1.543 -4.021 1.00 52.53 H new ATOM 0 HA3 GLY A 2 4.274 2.651 -3.265 1.00 52.53 H new ATOM 27 N ALA A 3 6.500 1.116 -1.387 1.00 32.12 N ATOM 28 CA ALA A 3 7.516 1.324 -0.363 1.00 22.11 C ATOM 29 C ALA A 3 8.877 1.609 -0.990 1.00 13.30 C ATOM 30 O ALA A 3 9.425 2.701 -0.836 1.00 14.21 O ATOM 31 CB ALA A 3 7.599 0.112 0.553 1.00 72.43 C ATOM 0 H ALA A 3 6.259 0.138 -1.549 1.00 32.12 H new ATOM 0 HA ALA A 3 7.228 2.193 0.228 1.00 22.11 H new ATOM 0 HB1 ALA A 3 8.362 0.282 1.313 1.00 72.43 H new ATOM 0 HB2 ALA A 3 6.635 -0.046 1.036 1.00 72.43 H new ATOM 0 HB3 ALA A 3 7.860 -0.769 -0.033 1.00 72.43 H new ATOM 37 N ILE A 4 9.416 0.622 -1.696 1.00 24.50 N ATOM 38 CA ILE A 4 10.713 0.768 -2.346 1.00 73.31 C ATOM 39 C ILE A 4 10.622 1.699 -3.551 1.00 31.45 C ATOM 40 O ILE A 4 11.564 2.429 -3.856 1.00 20.02 O ATOM 41 CB ILE A 4 11.269 -0.593 -2.804 1.00 64.33 C ATOM 42 CG1 ILE A 4 11.170 -1.617 -1.672 1.00 33.14 C ATOM 43 CG2 ILE A 4 12.711 -0.447 -3.268 1.00 0.11 C ATOM 44 CD1 ILE A 4 11.871 -1.185 -0.403 1.00 64.11 C ATOM 0 H ILE A 4 8.975 -0.288 -1.833 1.00 24.50 H new ATOM 0 HA ILE A 4 11.390 1.198 -1.608 1.00 73.31 H new ATOM 0 HB ILE A 4 10.671 -0.949 -3.643 1.00 64.33 H new ATOM 0 HG12 ILE A 4 10.119 -1.802 -1.452 1.00 33.14 H new ATOM 0 HG13 ILE A 4 11.596 -2.562 -2.009 1.00 33.14 H new ATOM 0 HG21 ILE A 4 13.090 -1.417 -3.589 1.00 0.11 H new ATOM 0 HG22 ILE A 4 12.756 0.254 -4.102 1.00 0.11 H new ATOM 0 HG23 ILE A 4 13.321 -0.072 -2.446 1.00 0.11 H new ATOM 0 HD11 ILE A 4 11.759 -1.959 0.356 1.00 64.11 H new ATOM 0 HD12 ILE A 4 12.930 -1.028 -0.608 1.00 64.11 H new ATOM 0 HD13 ILE A 4 11.429 -0.256 -0.041 1.00 64.11 H new ATOM 56 N ALA A 5 9.480 1.668 -4.230 1.00 63.13 N ATOM 57 CA ALA A 5 9.264 2.512 -5.399 1.00 63.31 C ATOM 58 C ALA A 5 9.428 3.987 -5.049 1.00 61.21 C ATOM 59 O ALA A 5 9.688 4.817 -5.920 1.00 3.30 O ATOM 60 CB ALA A 5 7.884 2.257 -5.986 1.00 60.33 C ATOM 0 H ALA A 5 8.691 1.068 -3.991 1.00 63.13 H new ATOM 0 HA ALA A 5 10.017 2.257 -6.145 1.00 63.31 H new ATOM 0 HB1 ALA A 5 7.736 2.894 -6.858 1.00 60.33 H new ATOM 0 HB2 ALA A 5 7.802 1.211 -6.282 1.00 60.33 H new ATOM 0 HB3 ALA A 5 7.123 2.483 -5.239 1.00 60.33 H new ATOM 66 N LYS A 6 9.273 4.307 -3.769 1.00 5.02 N ATOM 67 CA LYS A 6 9.405 5.682 -3.302 1.00 54.24 C ATOM 68 C LYS A 6 10.830 6.189 -3.497 1.00 1.21 C ATOM 69 O LYS A 6 11.044 7.350 -3.850 1.00 64.54 O ATOM 70 CB LYS A 6 9.014 5.781 -1.826 1.00 51.20 C ATOM 71 CG LYS A 6 9.304 7.139 -1.210 1.00 22.33 C ATOM 72 CD LYS A 6 8.440 8.227 -1.825 1.00 32.43 C ATOM 73 CE LYS A 6 9.282 9.264 -2.551 1.00 4.13 C ATOM 74 NZ LYS A 6 8.637 10.606 -2.544 1.00 0.23 N ATOM 0 H LYS A 6 9.056 3.632 -3.036 1.00 5.02 H new ATOM 0 HA LYS A 6 8.733 6.305 -3.892 1.00 54.24 H new ATOM 0 HB2 LYS A 6 7.950 5.565 -1.725 1.00 51.20 H new ATOM 0 HB3 LYS A 6 9.549 5.015 -1.265 1.00 51.20 H new ATOM 0 HG2 LYS A 6 9.127 7.097 -0.135 1.00 22.33 H new ATOM 0 HG3 LYS A 6 10.356 7.386 -1.351 1.00 22.33 H new ATOM 0 HD2 LYS A 6 7.731 7.780 -2.522 1.00 32.43 H new ATOM 0 HD3 LYS A 6 7.855 8.713 -1.044 1.00 32.43 H new ATOM 0 HE2 LYS A 6 10.263 9.330 -2.080 1.00 4.13 H new ATOM 0 HE3 LYS A 6 9.444 8.944 -3.580 1.00 4.13 H new ATOM 0 HZ1 LYS A 6 9.242 11.285 -3.049 1.00 0.23 H new ATOM 0 HZ2 LYS A 6 7.712 10.549 -3.016 1.00 0.23 H new ATOM 0 HZ3 LYS A 6 8.506 10.923 -1.562 1.00 0.23 H new ATOM 88 N LEU A 7 11.801 5.313 -3.266 1.00 24.04 N ATOM 89 CA LEU A 7 13.207 5.672 -3.417 1.00 63.52 C ATOM 90 C LEU A 7 13.594 5.750 -4.891 1.00 34.43 C ATOM 91 O LEU A 7 14.567 6.410 -5.254 1.00 52.21 O ATOM 92 CB LEU A 7 14.094 4.653 -2.699 1.00 20.20 C ATOM 93 CG LEU A 7 13.986 4.626 -1.174 1.00 2.20 C ATOM 94 CD1 LEU A 7 14.067 6.036 -0.608 1.00 65.54 C ATOM 95 CD2 LEU A 7 12.693 3.950 -0.742 1.00 50.15 C ATOM 0 H LEU A 7 11.641 4.349 -2.973 1.00 24.04 H new ATOM 0 HA LEU A 7 13.356 6.654 -2.968 1.00 63.52 H new ATOM 0 HB2 LEU A 7 13.852 3.660 -3.078 1.00 20.20 H new ATOM 0 HB3 LEU A 7 15.132 4.852 -2.966 1.00 20.20 H new ATOM 0 HG LEU A 7 14.823 4.049 -0.780 1.00 2.20 H new ATOM 0 HD11 LEU A 7 13.988 5.997 0.478 1.00 65.54 H new ATOM 0 HD12 LEU A 7 15.020 6.486 -0.887 1.00 65.54 H new ATOM 0 HD13 LEU A 7 13.251 6.637 -1.010 1.00 65.54 H new ATOM 0 HD21 LEU A 7 12.634 3.940 0.346 1.00 50.15 H new ATOM 0 HD22 LEU A 7 11.843 4.499 -1.147 1.00 50.15 H new ATOM 0 HD23 LEU A 7 12.675 2.926 -1.116 1.00 50.15 H new ATOM 107 N VAL A 8 12.823 5.072 -5.736 1.00 0.31 N ATOM 108 CA VAL A 8 13.082 5.067 -7.171 1.00 2.53 C ATOM 109 C VAL A 8 12.834 6.443 -7.779 1.00 5.45 C ATOM 110 O VAL A 8 13.753 7.080 -8.294 1.00 11.11 O ATOM 111 CB VAL A 8 12.203 4.032 -7.896 1.00 71.14 C ATOM 112 CG1 VAL A 8 12.455 4.074 -9.396 1.00 12.41 C ATOM 113 CG2 VAL A 8 12.457 2.637 -7.344 1.00 51.41 C ATOM 0 H VAL A 8 12.014 4.519 -5.451 1.00 0.31 H new ATOM 0 HA VAL A 8 14.130 4.798 -7.302 1.00 2.53 H new ATOM 0 HB VAL A 8 11.157 4.283 -7.720 1.00 71.14 H new ATOM 0 HG11 VAL A 8 11.825 3.336 -9.892 1.00 12.41 H new ATOM 0 HG12 VAL A 8 12.218 5.067 -9.777 1.00 12.41 H new ATOM 0 HG13 VAL A 8 13.503 3.849 -9.595 1.00 12.41 H new ATOM 0 HG21 VAL A 8 11.827 1.918 -7.868 1.00 51.41 H new ATOM 0 HG22 VAL A 8 13.505 2.374 -7.488 1.00 51.41 H new ATOM 0 HG23 VAL A 8 12.221 2.618 -6.280 1.00 51.41 H new ATOM 123 N ALA A 9 11.587 6.897 -7.714 1.00 31.20 N ATOM 124 CA ALA A 9 11.218 8.199 -8.256 1.00 23.13 C ATOM 125 C ALA A 9 12.016 9.316 -7.591 1.00 34.22 C ATOM 126 O ALA A 9 12.202 10.388 -8.167 1.00 32.11 O ATOM 127 CB ALA A 9 9.726 8.439 -8.084 1.00 33.24 C ATOM 0 H ALA A 9 10.815 6.382 -7.291 1.00 31.20 H new ATOM 0 HA ALA A 9 11.455 8.203 -9.320 1.00 23.13 H new ATOM 0 HB1 ALA A 9 9.465 9.415 -8.493 1.00 33.24 H new ATOM 0 HB2 ALA A 9 9.170 7.664 -8.611 1.00 33.24 H new ATOM 0 HB3 ALA A 9 9.473 8.410 -7.024 1.00 33.24 H new ATOM 133 N LYS A 10 12.484 9.059 -6.374 1.00 63.54 N ATOM 134 CA LYS A 10 13.263 10.041 -5.630 1.00 54.51 C ATOM 135 C LYS A 10 14.711 10.064 -6.109 1.00 13.53 C ATOM 136 O LYS A 10 15.246 11.120 -6.448 1.00 61.12 O ATOM 137 CB LYS A 10 13.214 9.732 -4.132 1.00 43.31 C ATOM 138 CG LYS A 10 13.426 10.952 -3.252 1.00 40.01 C ATOM 139 CD LYS A 10 14.890 11.127 -2.885 1.00 0.40 C ATOM 140 CE LYS A 10 15.239 12.592 -2.670 1.00 1.14 C ATOM 141 NZ LYS A 10 16.662 12.770 -2.268 1.00 30.11 N ATOM 0 H LYS A 10 12.337 8.178 -5.882 1.00 63.54 H new ATOM 0 HA LYS A 10 12.826 11.024 -5.806 1.00 54.51 H new ATOM 0 HB2 LYS A 10 12.249 9.285 -3.893 1.00 43.31 H new ATOM 0 HB3 LYS A 10 13.976 8.989 -3.898 1.00 43.31 H new ATOM 0 HG2 LYS A 10 13.071 11.842 -3.771 1.00 40.01 H new ATOM 0 HG3 LYS A 10 12.831 10.854 -2.344 1.00 40.01 H new ATOM 0 HD2 LYS A 10 15.109 10.563 -1.978 1.00 0.40 H new ATOM 0 HD3 LYS A 10 15.516 10.715 -3.676 1.00 0.40 H new ATOM 0 HE2 LYS A 10 15.048 13.149 -3.587 1.00 1.14 H new ATOM 0 HE3 LYS A 10 14.589 13.011 -1.902 1.00 1.14 H new ATOM 0 HZ1 LYS A 10 16.707 13.305 -1.377 1.00 30.11 H new ATOM 0 HZ2 LYS A 10 17.104 11.838 -2.135 1.00 30.11 H new ATOM 0 HZ3 LYS A 10 17.170 13.292 -3.011 1.00 30.11 H new ATOM 155 N PHE A 11 15.339 8.894 -6.135 1.00 21.23 N ATOM 156 CA PHE A 11 16.725 8.780 -6.573 1.00 24.04 C ATOM 157 C PHE A 11 16.805 8.191 -7.978 1.00 42.21 C ATOM 158 O PHE A 11 17.065 8.903 -8.947 1.00 64.23 O ATOM 159 CB PHE A 11 17.521 7.910 -5.597 1.00 72.01 C ATOM 160 CG PHE A 11 17.785 8.577 -4.277 1.00 60.15 C ATOM 161 CD1 PHE A 11 18.898 9.385 -4.105 1.00 74.40 C ATOM 162 CD2 PHE A 11 16.921 8.397 -3.210 1.00 34.22 C ATOM 163 CE1 PHE A 11 19.143 9.999 -2.892 1.00 24.24 C ATOM 164 CE2 PHE A 11 17.161 9.009 -1.994 1.00 20.21 C ATOM 165 CZ PHE A 11 18.273 9.812 -1.835 1.00 64.31 C ATOM 0 H PHE A 11 14.910 8.011 -5.858 1.00 21.23 H new ATOM 0 HA PHE A 11 17.157 9.781 -6.592 1.00 24.04 H new ATOM 0 HB2 PHE A 11 16.977 6.982 -5.423 1.00 72.01 H new ATOM 0 HB3 PHE A 11 18.472 7.641 -6.056 1.00 72.01 H new ATOM 0 HD1 PHE A 11 19.581 9.536 -4.928 1.00 74.40 H new ATOM 0 HD2 PHE A 11 16.049 7.771 -3.329 1.00 34.22 H new ATOM 0 HE1 PHE A 11 20.014 10.625 -2.770 1.00 24.24 H new ATOM 0 HE2 PHE A 11 16.480 8.859 -1.169 1.00 20.21 H new ATOM 0 HZ PHE A 11 18.462 10.293 -0.887 1.00 64.31 H new ATOM 175 N GLY A 12 16.580 6.885 -8.080 1.00 33.32 N ATOM 176 CA GLY A 12 16.631 6.221 -9.369 1.00 42.24 C ATOM 177 C GLY A 12 16.564 4.712 -9.248 1.00 33.20 C ATOM 178 O GLY A 12 16.990 4.144 -8.243 1.00 22.24 O ATOM 0 H GLY A 12 16.363 6.274 -7.292 1.00 33.32 H new ATOM 0 HA2 GLY A 12 15.803 6.570 -9.987 1.00 42.24 H new ATOM 0 HA3 GLY A 12 17.551 6.501 -9.882 1.00 42.24 H new ATOM 182 N TRP A 13 16.025 4.061 -10.273 1.00 4.21 N ATOM 183 CA TRP A 13 15.902 2.608 -10.276 1.00 31.14 C ATOM 184 C TRP A 13 17.235 1.948 -9.943 1.00 64.43 C ATOM 185 O TRP A 13 17.356 1.185 -8.984 1.00 12.40 O ATOM 186 CB TRP A 13 15.402 2.120 -11.637 1.00 4.44 C ATOM 187 CG TRP A 13 14.088 1.405 -11.565 1.00 75.43 C ATOM 188 CD1 TRP A 13 13.054 1.499 -12.453 1.00 61.52 C ATOM 189 CD2 TRP A 13 13.665 0.487 -10.550 1.00 41.44 C ATOM 190 NE1 TRP A 13 12.015 0.695 -12.051 1.00 75.22 N ATOM 191 CE2 TRP A 13 12.365 0.063 -10.887 1.00 53.23 C ATOM 192 CE3 TRP A 13 14.259 -0.019 -9.391 1.00 43.52 C ATOM 193 CZ2 TRP A 13 11.651 -0.841 -10.105 1.00 40.12 C ATOM 194 CZ3 TRP A 13 13.549 -0.916 -8.616 1.00 4.51 C ATOM 195 CH2 TRP A 13 12.257 -1.320 -8.976 1.00 10.03 C ATOM 0 H TRP A 13 15.666 4.516 -11.112 1.00 4.21 H new ATOM 0 HA TRP A 13 15.179 2.328 -9.510 1.00 31.14 H new ATOM 0 HB2 TRP A 13 15.307 2.973 -12.308 1.00 4.44 H new ATOM 0 HB3 TRP A 13 16.147 1.454 -12.072 1.00 4.44 H new ATOM 0 HD1 TRP A 13 13.053 2.115 -13.340 1.00 61.52 H new ATOM 0 HE1 TRP A 13 11.127 0.586 -12.540 1.00 75.22 H new ATOM 0 HE3 TRP A 13 15.255 0.286 -9.106 1.00 43.52 H new ATOM 0 HZ2 TRP A 13 10.654 -1.153 -10.380 1.00 40.12 H new ATOM 0 HZ3 TRP A 13 13.998 -1.312 -7.717 1.00 4.51 H new ATOM 0 HH2 TRP A 13 11.729 -2.024 -8.350 1.00 10.03 H new ATOM 206 N PRO A 14 18.262 2.245 -10.753 1.00 44.02 N ATOM 207 CA PRO A 14 19.606 1.691 -10.564 1.00 22.32 C ATOM 208 C PRO A 14 20.295 2.250 -9.324 1.00 14.34 C ATOM 209 O PRO A 14 21.377 1.800 -8.947 1.00 31.12 O ATOM 210 CB PRO A 14 20.350 2.124 -11.830 1.00 21.44 C ATOM 211 CG PRO A 14 19.633 3.345 -12.291 1.00 44.40 C ATOM 212 CD PRO A 14 18.191 3.146 -11.916 1.00 30.11 C ATOM 0 HA PRO A 14 19.584 0.612 -10.414 1.00 22.32 H new ATOM 0 HB2 PRO A 14 21.398 2.336 -11.620 1.00 21.44 H new ATOM 0 HB3 PRO A 14 20.329 1.342 -12.589 1.00 21.44 H new ATOM 0 HG2 PRO A 14 20.040 4.238 -11.817 1.00 44.40 H new ATOM 0 HG3 PRO A 14 19.741 3.478 -13.367 1.00 44.40 H new ATOM 0 HD2 PRO A 14 17.707 4.090 -11.664 1.00 30.11 H new ATOM 0 HD3 PRO A 14 17.621 2.704 -12.733 1.00 30.11 H new ATOM 220 N ILE A 15 19.660 3.233 -8.693 1.00 45.24 N ATOM 221 CA ILE A 15 20.212 3.852 -7.495 1.00 0.53 C ATOM 222 C ILE A 15 19.650 3.206 -6.233 1.00 72.34 C ATOM 223 O ILE A 15 20.262 3.264 -5.167 1.00 21.21 O ATOM 224 CB ILE A 15 19.920 5.364 -7.457 1.00 1.23 C ATOM 225 CG1 ILE A 15 20.537 6.056 -8.674 1.00 70.43 C ATOM 226 CG2 ILE A 15 20.452 5.974 -6.168 1.00 40.14 C ATOM 227 CD1 ILE A 15 22.047 5.975 -8.714 1.00 50.22 C ATOM 0 H ILE A 15 18.764 3.617 -8.992 1.00 45.24 H new ATOM 0 HA ILE A 15 21.291 3.699 -7.530 1.00 0.53 H new ATOM 0 HB ILE A 15 18.840 5.511 -7.488 1.00 1.23 H new ATOM 0 HG12 ILE A 15 20.133 5.606 -9.581 1.00 70.43 H new ATOM 0 HG13 ILE A 15 20.237 7.104 -8.677 1.00 70.43 H new ATOM 0 HG21 ILE A 15 20.238 7.043 -6.156 1.00 40.14 H new ATOM 0 HG22 ILE A 15 19.970 5.498 -5.314 1.00 40.14 H new ATOM 0 HG23 ILE A 15 21.529 5.819 -6.110 1.00 40.14 H new ATOM 0 HD11 ILE A 15 22.415 6.486 -9.603 1.00 50.22 H new ATOM 0 HD12 ILE A 15 22.461 6.450 -7.825 1.00 50.22 H new ATOM 0 HD13 ILE A 15 22.355 4.930 -8.743 1.00 50.22 H new ATOM 239 N VAL A 16 18.480 2.587 -6.363 1.00 2.41 N ATOM 240 CA VAL A 16 17.836 1.926 -5.234 1.00 52.34 C ATOM 241 C VAL A 16 18.192 0.445 -5.189 1.00 23.33 C ATOM 242 O VAL A 16 18.194 -0.173 -4.123 1.00 41.45 O ATOM 243 CB VAL A 16 16.304 2.073 -5.298 1.00 71.21 C ATOM 244 CG1 VAL A 16 15.897 3.523 -5.089 1.00 12.33 C ATOM 245 CG2 VAL A 16 15.774 1.548 -6.624 1.00 34.33 C ATOM 0 H VAL A 16 17.960 2.530 -7.238 1.00 2.41 H new ATOM 0 HA VAL A 16 18.203 2.412 -4.330 1.00 52.34 H new ATOM 0 HB VAL A 16 15.866 1.479 -4.496 1.00 71.21 H new ATOM 0 HG11 VAL A 16 14.811 3.607 -5.138 1.00 12.33 H new ATOM 0 HG12 VAL A 16 16.244 3.861 -4.112 1.00 12.33 H new ATOM 0 HG13 VAL A 16 16.344 4.142 -5.867 1.00 12.33 H new ATOM 0 HG21 VAL A 16 14.690 1.659 -6.652 1.00 34.33 H new ATOM 0 HG22 VAL A 16 16.218 2.113 -7.443 1.00 34.33 H new ATOM 0 HG23 VAL A 16 16.033 0.494 -6.728 1.00 34.33 H new ATOM 255 N LYS A 17 18.495 -0.121 -6.352 1.00 74.42 N ATOM 256 CA LYS A 17 18.855 -1.531 -6.447 1.00 21.11 C ATOM 257 C LYS A 17 20.118 -1.825 -5.644 1.00 3.30 C ATOM 258 O LYS A 17 20.313 -2.939 -5.159 1.00 21.43 O ATOM 259 CB LYS A 17 19.064 -1.928 -7.910 1.00 22.00 C ATOM 260 CG LYS A 17 17.810 -2.461 -8.581 1.00 21.43 C ATOM 261 CD LYS A 17 17.411 -3.816 -8.020 1.00 65.55 C ATOM 262 CE LYS A 17 16.261 -4.427 -8.805 1.00 75.31 C ATOM 263 NZ LYS A 17 16.128 -5.888 -8.548 1.00 73.14 N ATOM 0 H LYS A 17 18.498 0.376 -7.243 1.00 74.42 H new ATOM 0 HA LYS A 17 18.036 -2.118 -6.031 1.00 21.11 H new ATOM 0 HB2 LYS A 17 19.423 -1.061 -8.465 1.00 22.00 H new ATOM 0 HB3 LYS A 17 19.845 -2.686 -7.964 1.00 22.00 H new ATOM 0 HG2 LYS A 17 16.993 -1.753 -8.442 1.00 21.43 H new ATOM 0 HG3 LYS A 17 17.979 -2.546 -9.655 1.00 21.43 H new ATOM 0 HD2 LYS A 17 18.268 -4.488 -8.046 1.00 65.55 H new ATOM 0 HD3 LYS A 17 17.122 -3.708 -6.975 1.00 65.55 H new ATOM 0 HE2 LYS A 17 15.331 -3.925 -8.537 1.00 75.31 H new ATOM 0 HE3 LYS A 17 16.419 -4.259 -9.870 1.00 75.31 H new ATOM 0 HZ1 LYS A 17 15.333 -6.267 -9.101 1.00 73.14 H new ATOM 0 HZ2 LYS A 17 17.006 -6.371 -8.827 1.00 73.14 H new ATOM 0 HZ3 LYS A 17 15.952 -6.048 -7.536 1.00 73.14 H new ATOM 277 N LYS A 18 20.974 -0.817 -5.506 1.00 71.53 N ATOM 278 CA LYS A 18 22.218 -0.966 -4.760 1.00 15.12 C ATOM 279 C LYS A 18 21.958 -0.931 -3.257 1.00 53.21 C ATOM 280 O LYS A 18 22.510 -1.732 -2.503 1.00 73.30 O ATOM 281 CB LYS A 18 23.202 0.141 -5.144 1.00 21.12 C ATOM 282 CG LYS A 18 24.591 -0.052 -4.561 1.00 45.21 C ATOM 283 CD LYS A 18 25.563 0.997 -5.076 1.00 15.42 C ATOM 284 CE LYS A 18 26.925 0.869 -4.413 1.00 23.34 C ATOM 285 NZ LYS A 18 27.990 1.557 -5.194 1.00 13.31 N ATOM 0 H LYS A 18 20.828 0.112 -5.901 1.00 71.53 H new ATOM 0 HA LYS A 18 22.652 -1.933 -5.014 1.00 15.12 H new ATOM 0 HB2 LYS A 18 23.276 0.189 -6.230 1.00 21.12 H new ATOM 0 HB3 LYS A 18 22.806 1.100 -4.809 1.00 21.12 H new ATOM 0 HG2 LYS A 18 24.541 0.000 -3.473 1.00 45.21 H new ATOM 0 HG3 LYS A 18 24.959 -1.046 -4.816 1.00 45.21 H new ATOM 0 HD2 LYS A 18 25.672 0.895 -6.156 1.00 15.42 H new ATOM 0 HD3 LYS A 18 25.159 1.992 -4.889 1.00 15.42 H new ATOM 0 HE2 LYS A 18 26.881 1.291 -3.409 1.00 23.34 H new ATOM 0 HE3 LYS A 18 27.178 -0.186 -4.305 1.00 23.34 H new ATOM 0 HZ1 LYS A 18 28.903 1.446 -4.708 1.00 13.31 H new ATOM 0 HZ2 LYS A 18 28.050 1.138 -6.144 1.00 13.31 H new ATOM 0 HZ3 LYS A 18 27.762 2.568 -5.276 1.00 13.31 H new ATOM 299 N TYR A 19 21.114 0.001 -2.829 1.00 54.31 N ATOM 300 CA TYR A 19 20.781 0.141 -1.416 1.00 45.03 C ATOM 301 C TYR A 19 19.475 -0.576 -1.090 1.00 54.55 C ATOM 302 O TYR A 19 18.767 -0.205 -0.154 1.00 14.51 O ATOM 303 CB TYR A 19 20.673 1.620 -1.040 1.00 71.41 C ATOM 304 CG TYR A 19 21.946 2.400 -1.277 1.00 24.34 C ATOM 305 CD1 TYR A 19 22.286 2.843 -2.549 1.00 2.21 C ATOM 306 CD2 TYR A 19 22.810 2.692 -0.229 1.00 1.45 C ATOM 307 CE1 TYR A 19 23.449 3.556 -2.770 1.00 70.31 C ATOM 308 CE2 TYR A 19 23.974 3.406 -0.440 1.00 61.51 C ATOM 309 CZ TYR A 19 24.289 3.835 -1.713 1.00 23.35 C ATOM 310 OH TYR A 19 25.449 4.544 -1.928 1.00 13.13 O ATOM 0 H TYR A 19 20.648 0.671 -3.440 1.00 54.31 H new ATOM 0 HA TYR A 19 21.580 -0.317 -0.833 1.00 45.03 H new ATOM 0 HB2 TYR A 19 19.866 2.074 -1.615 1.00 71.41 H new ATOM 0 HB3 TYR A 19 20.399 1.700 0.012 1.00 71.41 H new ATOM 0 HD1 TYR A 19 21.630 2.626 -3.379 1.00 2.21 H new ATOM 0 HD2 TYR A 19 22.568 2.355 0.768 1.00 1.45 H new ATOM 0 HE1 TYR A 19 23.699 3.893 -3.765 1.00 70.31 H new ATOM 0 HE2 TYR A 19 24.633 3.627 0.386 1.00 61.51 H new ATOM 0 HH TYR A 19 25.523 4.769 -2.879 1.00 13.13 H new ATOM 320 N TYR A 20 19.162 -1.605 -1.870 1.00 13.50 N ATOM 321 CA TYR A 20 17.940 -2.373 -1.667 1.00 34.31 C ATOM 322 C TYR A 20 18.118 -3.395 -0.548 1.00 10.33 C ATOM 323 O TYR A 20 17.191 -4.130 -0.208 1.00 13.24 O ATOM 324 CB TYR A 20 17.538 -3.083 -2.961 1.00 33.21 C ATOM 325 CG TYR A 20 16.203 -3.789 -2.875 1.00 64.11 C ATOM 326 CD1 TYR A 20 15.193 -3.308 -2.052 1.00 33.13 C ATOM 327 CD2 TYR A 20 15.954 -4.937 -3.616 1.00 74.43 C ATOM 328 CE1 TYR A 20 13.972 -3.950 -1.969 1.00 62.14 C ATOM 329 CE2 TYR A 20 14.736 -5.585 -3.541 1.00 53.04 C ATOM 330 CZ TYR A 20 13.748 -5.088 -2.717 1.00 4.35 C ATOM 331 OH TYR A 20 12.534 -5.731 -2.638 1.00 43.21 O ATOM 0 H TYR A 20 19.738 -1.926 -2.648 1.00 13.50 H new ATOM 0 HA TYR A 20 17.149 -1.680 -1.379 1.00 34.31 H new ATOM 0 HB2 TYR A 20 17.502 -2.353 -3.770 1.00 33.21 H new ATOM 0 HB3 TYR A 20 18.308 -3.810 -3.221 1.00 33.21 H new ATOM 0 HD1 TYR A 20 15.365 -2.417 -1.467 1.00 33.13 H new ATOM 0 HD2 TYR A 20 16.725 -5.330 -4.262 1.00 74.43 H new ATOM 0 HE1 TYR A 20 13.198 -3.564 -1.323 1.00 62.14 H new ATOM 0 HE2 TYR A 20 14.559 -6.476 -4.125 1.00 53.04 H new ATOM 0 HH TYR A 20 12.305 -5.884 -1.697 1.00 43.21 H new ATOM 341 N LYS A 21 19.318 -3.434 0.022 1.00 35.23 N ATOM 342 CA LYS A 21 19.620 -4.363 1.105 1.00 45.30 C ATOM 343 C LYS A 21 19.508 -3.673 2.461 1.00 42.22 C ATOM 344 O LYS A 21 19.547 -4.325 3.504 1.00 65.24 O ATOM 345 CB LYS A 21 21.026 -4.941 0.930 1.00 24.10 C ATOM 346 CG LYS A 21 22.100 -3.884 0.740 1.00 10.54 C ATOM 347 CD LYS A 21 23.482 -4.505 0.629 1.00 31.42 C ATOM 348 CE LYS A 21 24.065 -4.817 1.999 1.00 34.31 C ATOM 349 NZ LYS A 21 23.723 -6.196 2.446 1.00 31.13 N ATOM 0 H LYS A 21 20.097 -2.833 -0.248 1.00 35.23 H new ATOM 0 HA LYS A 21 18.893 -5.174 1.069 1.00 45.30 H new ATOM 0 HB2 LYS A 21 21.273 -5.544 1.804 1.00 24.10 H new ATOM 0 HB3 LYS A 21 21.030 -5.610 0.069 1.00 24.10 H new ATOM 0 HG2 LYS A 21 21.887 -3.306 -0.159 1.00 10.54 H new ATOM 0 HG3 LYS A 21 22.079 -3.188 1.579 1.00 10.54 H new ATOM 0 HD2 LYS A 21 23.424 -5.420 0.040 1.00 31.42 H new ATOM 0 HD3 LYS A 21 24.146 -3.824 0.096 1.00 31.42 H new ATOM 0 HE2 LYS A 21 25.149 -4.704 1.967 1.00 34.31 H new ATOM 0 HE3 LYS A 21 23.691 -4.096 2.726 1.00 34.31 H new ATOM 0 HZ1 LYS A 21 23.214 -6.151 3.352 1.00 31.13 H new ATOM 0 HZ2 LYS A 21 23.120 -6.653 1.732 1.00 31.13 H new ATOM 0 HZ3 LYS A 21 24.596 -6.748 2.567 1.00 31.13 H new ATOM 363 N GLN A 22 19.367 -2.351 2.437 1.00 22.45 N ATOM 364 CA GLN A 22 19.248 -1.575 3.666 1.00 45.43 C ATOM 365 C GLN A 22 17.853 -0.973 3.796 1.00 3.42 C ATOM 366 O GLN A 22 17.198 -1.119 4.828 1.00 11.04 O ATOM 367 CB GLN A 22 20.301 -0.465 3.696 1.00 54.32 C ATOM 368 CG GLN A 22 21.730 -0.980 3.647 1.00 50.11 C ATOM 369 CD GLN A 22 22.534 -0.587 4.871 1.00 70.23 C ATOM 370 OE1 GLN A 22 22.013 -0.555 5.986 1.00 21.40 O ATOM 371 NE2 GLN A 22 23.811 -0.286 4.668 1.00 2.45 N ATOM 0 H GLN A 22 19.332 -1.796 1.582 1.00 22.45 H new ATOM 0 HA GLN A 22 19.414 -2.246 4.509 1.00 45.43 H new ATOM 0 HB2 GLN A 22 20.136 0.204 2.851 1.00 54.32 H new ATOM 0 HB3 GLN A 22 20.168 0.126 4.602 1.00 54.32 H new ATOM 0 HG2 GLN A 22 21.718 -2.066 3.558 1.00 50.11 H new ATOM 0 HG3 GLN A 22 22.221 -0.593 2.754 1.00 50.11 H new ATOM 0 HE21 GLN A 22 24.201 -0.326 3.726 1.00 2.45 H new ATOM 0 HE22 GLN A 22 24.402 -0.015 5.454 1.00 2.45 H new ATOM 380 N ILE A 23 17.406 -0.295 2.744 1.00 33.43 N ATOM 381 CA ILE A 23 16.088 0.328 2.742 1.00 61.11 C ATOM 382 C ILE A 23 15.008 -0.667 3.153 1.00 64.41 C ATOM 383 O ILE A 23 14.417 -0.549 4.226 1.00 62.23 O ATOM 384 CB ILE A 23 15.740 0.903 1.356 1.00 32.22 C ATOM 385 CG1 ILE A 23 16.765 1.962 0.947 1.00 64.01 C ATOM 386 CG2 ILE A 23 14.337 1.491 1.364 1.00 10.43 C ATOM 387 CD1 ILE A 23 16.976 2.053 -0.548 1.00 41.02 C ATOM 0 H ILE A 23 17.937 -0.163 1.883 1.00 33.43 H new ATOM 0 HA ILE A 23 16.123 1.142 3.466 1.00 61.11 H new ATOM 0 HB ILE A 23 15.770 0.095 0.625 1.00 32.22 H new ATOM 0 HG12 ILE A 23 16.440 2.933 1.320 1.00 64.01 H new ATOM 0 HG13 ILE A 23 17.718 1.739 1.427 1.00 64.01 H new ATOM 0 HG21 ILE A 23 14.106 1.893 0.378 1.00 10.43 H new ATOM 0 HG22 ILE A 23 13.617 0.712 1.616 1.00 10.43 H new ATOM 0 HG23 ILE A 23 14.281 2.290 2.104 1.00 10.43 H new ATOM 0 HD11 ILE A 23 17.715 2.824 -0.765 1.00 41.02 H new ATOM 0 HD12 ILE A 23 17.331 1.094 -0.924 1.00 41.02 H new ATOM 0 HD13 ILE A 23 16.034 2.307 -1.034 1.00 41.02 H new ATOM 399 N MET A 24 14.758 -1.649 2.293 1.00 52.03 N ATOM 400 CA MET A 24 13.751 -2.667 2.568 1.00 20.41 C ATOM 401 C MET A 24 14.040 -3.374 3.889 1.00 74.13 C ATOM 402 O MET A 24 13.132 -3.899 4.533 1.00 73.25 O ATOM 403 CB MET A 24 13.703 -3.688 1.430 1.00 71.42 C ATOM 404 CG MET A 24 12.319 -4.271 1.194 1.00 31.33 C ATOM 405 SD MET A 24 12.372 -5.989 0.649 1.00 22.24 S ATOM 406 CE MET A 24 11.452 -6.789 1.961 1.00 20.33 C ATOM 0 H MET A 24 15.239 -1.761 1.400 1.00 52.03 H new ATOM 0 HA MET A 24 12.782 -2.173 2.644 1.00 20.41 H new ATOM 0 HB2 MET A 24 14.050 -3.213 0.512 1.00 71.42 H new ATOM 0 HB3 MET A 24 14.397 -4.499 1.651 1.00 71.42 H new ATOM 0 HG2 MET A 24 11.739 -4.204 2.114 1.00 31.33 H new ATOM 0 HG3 MET A 24 11.800 -3.672 0.446 1.00 31.33 H new ATOM 0 HE1 MET A 24 11.397 -7.860 1.766 1.00 20.33 H new ATOM 0 HE2 MET A 24 11.954 -6.618 2.914 1.00 20.33 H new ATOM 0 HE3 MET A 24 10.444 -6.376 2.003 1.00 20.33 H new ATOM 416 N GLN A 25 15.308 -3.383 4.285 1.00 22.11 N ATOM 417 CA GLN A 25 15.715 -4.027 5.529 1.00 51.42 C ATOM 418 C GLN A 25 15.318 -3.181 6.734 1.00 1.04 C ATOM 419 O GLN A 25 15.163 -3.695 7.842 1.00 33.22 O ATOM 420 CB GLN A 25 17.226 -4.266 5.534 1.00 53.34 C ATOM 421 CG GLN A 25 17.677 -5.282 6.570 1.00 65.34 C ATOM 422 CD GLN A 25 19.098 -5.042 7.042 1.00 32.32 C ATOM 423 OE1 GLN A 25 19.898 -4.415 6.348 1.00 53.44 O ATOM 424 NE2 GLN A 25 19.419 -5.542 8.230 1.00 41.31 N ATOM 0 H GLN A 25 16.071 -2.952 3.763 1.00 22.11 H new ATOM 0 HA GLN A 25 15.203 -4.987 5.597 1.00 51.42 H new ATOM 0 HB2 GLN A 25 17.535 -4.606 4.545 1.00 53.34 H new ATOM 0 HB3 GLN A 25 17.735 -3.320 5.719 1.00 53.34 H new ATOM 0 HG2 GLN A 25 17.003 -5.246 7.426 1.00 65.34 H new ATOM 0 HG3 GLN A 25 17.603 -6.284 6.147 1.00 65.34 H new ATOM 0 HE21 GLN A 25 18.724 -6.055 8.772 1.00 41.31 H new ATOM 0 HE22 GLN A 25 20.361 -5.412 8.600 1.00 41.31 H new ATOM 433 N PHE A 26 15.156 -1.881 6.511 1.00 32.04 N ATOM 434 CA PHE A 26 14.778 -0.963 7.580 1.00 64.30 C ATOM 435 C PHE A 26 13.261 -0.902 7.734 1.00 65.12 C ATOM 436 O PHE A 26 12.732 -1.053 8.835 1.00 22.23 O ATOM 437 CB PHE A 26 15.331 0.436 7.299 1.00 74.45 C ATOM 438 CG PHE A 26 16.823 0.531 7.442 1.00 13.11 C ATOM 439 CD1 PHE A 26 17.468 -0.061 8.516 1.00 12.41 C ATOM 440 CD2 PHE A 26 17.580 1.212 6.503 1.00 61.02 C ATOM 441 CE1 PHE A 26 18.841 0.027 8.651 1.00 75.41 C ATOM 442 CE2 PHE A 26 18.953 1.302 6.632 1.00 4.10 C ATOM 443 CZ PHE A 26 19.584 0.708 7.707 1.00 24.41 C ATOM 0 H PHE A 26 15.280 -1.439 5.600 1.00 32.04 H new ATOM 0 HA PHE A 26 15.205 -1.334 8.512 1.00 64.30 H new ATOM 0 HB2 PHE A 26 15.051 0.732 6.288 1.00 74.45 H new ATOM 0 HB3 PHE A 26 14.863 1.147 7.980 1.00 74.45 H new ATOM 0 HD1 PHE A 26 16.892 -0.597 9.256 1.00 12.41 H new ATOM 0 HD2 PHE A 26 17.092 1.678 5.660 1.00 61.02 H new ATOM 0 HE1 PHE A 26 19.332 -0.436 9.494 1.00 75.41 H new ATOM 0 HE2 PHE A 26 19.532 1.836 5.893 1.00 4.10 H new ATOM 0 HZ PHE A 26 20.657 0.776 7.809 1.00 24.41 H new ATOM 453 N ILE A 27 12.569 -0.679 6.622 1.00 33.02 N ATOM 454 CA ILE A 27 11.113 -0.598 6.633 1.00 64.21 C ATOM 455 C ILE A 27 10.501 -1.804 7.337 1.00 60.30 C ATOM 456 O ILE A 27 9.428 -1.711 7.932 1.00 41.54 O ATOM 457 CB ILE A 27 10.544 -0.508 5.205 1.00 40.03 C ATOM 458 CG1 ILE A 27 10.783 -1.819 4.453 1.00 23.11 C ATOM 459 CG2 ILE A 27 11.171 0.659 4.457 1.00 2.43 C ATOM 460 CD1 ILE A 27 10.224 -1.820 3.048 1.00 62.54 C ATOM 0 H ILE A 27 12.992 -0.551 5.703 1.00 33.02 H new ATOM 0 HA ILE A 27 10.851 0.309 7.178 1.00 64.21 H new ATOM 0 HB ILE A 27 9.469 -0.338 5.269 1.00 40.03 H new ATOM 0 HG12 ILE A 27 11.855 -2.013 4.409 1.00 23.11 H new ATOM 0 HG13 ILE A 27 10.334 -2.638 5.015 1.00 23.11 H new ATOM 0 HG21 ILE A 27 10.758 0.709 3.449 1.00 2.43 H new ATOM 0 HG22 ILE A 27 10.954 1.588 4.984 1.00 2.43 H new ATOM 0 HG23 ILE A 27 12.250 0.517 4.401 1.00 2.43 H new ATOM 0 HD11 ILE A 27 10.430 -2.780 2.575 1.00 62.54 H new ATOM 0 HD12 ILE A 27 9.147 -1.657 3.085 1.00 62.54 H new ATOM 0 HD13 ILE A 27 10.692 -1.023 2.470 1.00 62.54 H new ATOM 472 N GLY A 28 11.192 -2.938 7.267 1.00 44.13 N ATOM 473 CA GLY A 28 10.702 -4.146 7.903 1.00 20.51 C ATOM 474 C GLY A 28 10.455 -3.961 9.387 1.00 10.01 C ATOM 475 O GLY A 28 9.688 -4.709 9.993 1.00 42.32 O ATOM 0 H GLY A 28 12.083 -3.041 6.781 1.00 44.13 H new ATOM 0 HA2 GLY A 28 9.776 -4.457 7.420 1.00 20.51 H new ATOM 0 HA3 GLY A 28 11.424 -4.949 7.755 1.00 20.51 H new ATOM 479 N GLU A 29 11.108 -2.963 9.974 1.00 53.40 N ATOM 480 CA GLU A 29 10.956 -2.684 11.397 1.00 1.22 C ATOM 481 C GLU A 29 9.875 -1.633 11.634 1.00 42.24 C ATOM 482 O GLU A 29 8.771 -1.950 12.074 1.00 22.11 O ATOM 483 CB GLU A 29 12.284 -2.208 11.991 1.00 72.23 C ATOM 484 CG GLU A 29 12.160 -1.671 13.407 1.00 52.35 C ATOM 485 CD GLU A 29 11.594 -2.694 14.372 1.00 64.43 C ATOM 486 OE1 GLU A 29 11.979 -3.879 14.272 1.00 52.41 O ATOM 487 OE2 GLU A 29 10.768 -2.312 15.226 1.00 21.12 O ATOM 0 H GLU A 29 11.747 -2.335 9.487 1.00 53.40 H new ATOM 0 HA GLU A 29 10.655 -3.608 11.891 1.00 1.22 H new ATOM 0 HB2 GLU A 29 12.992 -3.037 11.986 1.00 72.23 H new ATOM 0 HB3 GLU A 29 12.700 -1.430 11.351 1.00 72.23 H new ATOM 0 HG2 GLU A 29 13.141 -1.351 13.757 1.00 52.35 H new ATOM 0 HG3 GLU A 29 11.520 -0.789 13.402 1.00 52.35 H new ATOM 494 N GLY A 30 10.203 -0.378 11.338 1.00 74.54 N ATOM 495 CA GLY A 30 9.250 0.701 11.525 1.00 65.41 C ATOM 496 C GLY A 30 9.883 2.068 11.357 1.00 23.22 C ATOM 497 O GLY A 30 9.672 2.961 12.177 1.00 2.32 O ATOM 0 H GLY A 30 11.111 -0.090 10.973 1.00 74.54 H new ATOM 0 HA2 GLY A 30 8.435 0.591 10.809 1.00 65.41 H new ATOM 0 HA3 GLY A 30 8.812 0.627 12.520 1.00 65.41 H new ATOM 501 N TRP A 31 10.662 2.231 10.294 1.00 70.21 N ATOM 502 CA TRP A 31 11.329 3.499 10.023 1.00 42.13 C ATOM 503 C TRP A 31 10.315 4.586 9.685 1.00 2.41 C ATOM 504 O TRP A 31 9.109 4.341 9.671 1.00 65.51 O ATOM 505 CB TRP A 31 12.326 3.339 8.873 1.00 13.13 C ATOM 506 CG TRP A 31 13.713 3.005 9.332 1.00 72.30 C ATOM 507 CD1 TRP A 31 14.063 2.092 10.285 1.00 30.33 C ATOM 508 CD2 TRP A 31 14.934 3.581 8.858 1.00 45.41 C ATOM 509 NE1 TRP A 31 15.429 2.066 10.433 1.00 51.24 N ATOM 510 CE2 TRP A 31 15.987 2.970 9.568 1.00 54.23 C ATOM 511 CE3 TRP A 31 15.242 4.553 7.902 1.00 63.12 C ATOM 512 CZ2 TRP A 31 17.321 3.301 9.351 1.00 45.14 C ATOM 513 CZ3 TRP A 31 16.568 4.881 7.688 1.00 74.52 C ATOM 514 CH2 TRP A 31 17.594 4.256 8.409 1.00 71.33 C ATOM 0 H TRP A 31 10.847 1.501 9.606 1.00 70.21 H new ATOM 0 HA TRP A 31 11.867 3.797 10.923 1.00 42.13 H new ATOM 0 HB2 TRP A 31 11.974 2.555 8.203 1.00 13.13 H new ATOM 0 HB3 TRP A 31 12.355 4.263 8.295 1.00 13.13 H new ATOM 0 HD1 TRP A 31 13.368 1.480 10.841 1.00 30.33 H new ATOM 0 HE1 TRP A 31 15.944 1.470 11.082 1.00 51.24 H new ATOM 0 HE3 TRP A 31 14.458 5.039 7.340 1.00 63.12 H new ATOM 0 HZ2 TRP A 31 18.113 2.821 9.906 1.00 45.14 H new ATOM 0 HZ3 TRP A 31 16.817 5.632 6.953 1.00 74.52 H new ATOM 0 HH2 TRP A 31 18.620 4.533 8.218 1.00 71.33 H new ATOM 525 N ALA A 32 10.812 5.789 9.414 1.00 74.03 N ATOM 526 CA ALA A 32 9.948 6.913 9.074 1.00 40.01 C ATOM 527 C ALA A 32 9.657 6.949 7.577 1.00 3.24 C ATOM 528 O ALA A 32 9.966 6.003 6.853 1.00 73.42 O ATOM 529 CB ALA A 32 10.583 8.221 9.522 1.00 64.10 C ATOM 0 H ALA A 32 11.808 6.010 9.423 1.00 74.03 H new ATOM 0 HA ALA A 32 9.001 6.783 9.598 1.00 40.01 H new ATOM 0 HB1 ALA A 32 9.927 9.052 9.262 1.00 64.10 H new ATOM 0 HB2 ALA A 32 10.733 8.202 10.601 1.00 64.10 H new ATOM 0 HB3 ALA A 32 11.544 8.348 9.024 1.00 64.10 H new ATOM 535 N ILE A 33 9.062 8.046 7.121 1.00 2.25 N ATOM 536 CA ILE A 33 8.731 8.205 5.711 1.00 74.30 C ATOM 537 C ILE A 33 9.740 9.105 5.007 1.00 51.12 C ATOM 538 O ILE A 33 9.882 9.059 3.786 1.00 51.03 O ATOM 539 CB ILE A 33 7.319 8.793 5.527 1.00 21.31 C ATOM 540 CG1 ILE A 33 6.913 8.750 4.052 1.00 4.54 C ATOM 541 CG2 ILE A 33 7.266 10.218 6.056 1.00 1.20 C ATOM 542 CD1 ILE A 33 5.426 8.575 3.840 1.00 61.43 C ATOM 0 H ILE A 33 8.799 8.838 7.708 1.00 2.25 H new ATOM 0 HA ILE A 33 8.763 7.211 5.266 1.00 74.30 H new ATOM 0 HB ILE A 33 6.612 8.189 6.096 1.00 21.31 H new ATOM 0 HG12 ILE A 33 7.235 9.672 3.568 1.00 4.54 H new ATOM 0 HG13 ILE A 33 7.441 7.932 3.562 1.00 4.54 H new ATOM 0 HG21 ILE A 33 6.262 10.620 5.919 1.00 1.20 H new ATOM 0 HG22 ILE A 33 7.517 10.222 7.117 1.00 1.20 H new ATOM 0 HG23 ILE A 33 7.981 10.835 5.512 1.00 1.20 H new ATOM 0 HD11 ILE A 33 5.211 8.553 2.772 1.00 61.43 H new ATOM 0 HD12 ILE A 33 5.101 7.639 4.295 1.00 61.43 H new ATOM 0 HD13 ILE A 33 4.892 9.406 4.301 1.00 61.43 H new ATOM 554 N ASN A 34 10.440 9.923 5.786 1.00 22.43 N ATOM 555 CA ASN A 34 11.438 10.833 5.238 1.00 43.54 C ATOM 556 C ASN A 34 12.837 10.466 5.724 1.00 34.53 C ATOM 557 O ASN A 34 13.757 11.282 5.678 1.00 63.30 O ATOM 558 CB ASN A 34 11.113 12.276 5.630 1.00 52.23 C ATOM 559 CG ASN A 34 9.739 12.708 5.155 1.00 13.23 C ATOM 560 OD1 ASN A 34 8.806 12.829 5.949 1.00 15.41 O ATOM 561 ND2 ASN A 34 9.609 12.943 3.855 1.00 74.43 N ATOM 0 H ASN A 34 10.334 9.974 6.799 1.00 22.43 H new ATOM 0 HA ASN A 34 11.415 10.744 4.152 1.00 43.54 H new ATOM 0 HB2 ASN A 34 11.168 12.376 6.714 1.00 52.23 H new ATOM 0 HB3 ASN A 34 11.866 12.942 5.209 1.00 52.23 H new ATOM 0 HD21 ASN A 34 8.708 13.237 3.477 1.00 74.43 H new ATOM 0 HD22 ASN A 34 10.410 12.830 3.234 1.00 74.43 H new ATOM 568 N LYS A 35 12.989 9.231 6.191 1.00 72.22 N ATOM 569 CA LYS A 35 14.274 8.752 6.685 1.00 44.03 C ATOM 570 C LYS A 35 15.073 8.087 5.568 1.00 32.32 C ATOM 571 O LYS A 35 16.192 8.500 5.262 1.00 73.41 O ATOM 572 CB LYS A 35 14.066 7.765 7.835 1.00 23.34 C ATOM 573 CG LYS A 35 13.855 8.435 9.182 1.00 42.53 C ATOM 574 CD LYS A 35 15.177 8.783 9.845 1.00 23.42 C ATOM 575 CE LYS A 35 15.016 9.909 10.854 1.00 13.22 C ATOM 576 NZ LYS A 35 14.276 9.465 12.068 1.00 53.03 N ATOM 0 H LYS A 35 12.237 8.543 6.238 1.00 72.22 H new ATOM 0 HA LYS A 35 14.838 9.611 7.049 1.00 44.03 H new ATOM 0 HB2 LYS A 35 13.203 7.137 7.612 1.00 23.34 H new ATOM 0 HB3 LYS A 35 14.932 7.106 7.898 1.00 23.34 H new ATOM 0 HG2 LYS A 35 13.264 9.341 9.050 1.00 42.53 H new ATOM 0 HG3 LYS A 35 13.284 7.773 9.833 1.00 42.53 H new ATOM 0 HD2 LYS A 35 15.578 7.901 10.344 1.00 23.42 H new ATOM 0 HD3 LYS A 35 15.901 9.076 9.084 1.00 23.42 H new ATOM 0 HE2 LYS A 35 15.999 10.280 11.144 1.00 13.22 H new ATOM 0 HE3 LYS A 35 14.486 10.740 10.389 1.00 13.22 H new ATOM 0 HZ1 LYS A 35 14.187 10.261 12.731 1.00 53.03 H new ATOM 0 HZ2 LYS A 35 13.328 9.134 11.795 1.00 53.03 H new ATOM 0 HZ3 LYS A 35 14.795 8.689 12.526 1.00 53.03 H new ATOM 590 N ILE A 36 14.490 7.057 4.963 1.00 4.02 N ATOM 591 CA ILE A 36 15.147 6.337 3.879 1.00 2.41 C ATOM 592 C ILE A 36 15.654 7.298 2.809 1.00 52.30 C ATOM 593 O ILE A 36 16.672 7.044 2.164 1.00 13.53 O ATOM 594 CB ILE A 36 14.199 5.314 3.227 1.00 53.21 C ATOM 595 CG1 ILE A 36 12.826 5.943 2.981 1.00 12.11 C ATOM 596 CG2 ILE A 36 14.071 4.077 4.103 1.00 64.33 C ATOM 597 CD1 ILE A 36 11.907 5.081 2.144 1.00 21.20 C ATOM 0 H ILE A 36 13.565 6.703 5.205 1.00 4.02 H new ATOM 0 HA ILE A 36 15.992 5.808 4.318 1.00 2.41 H new ATOM 0 HB ILE A 36 14.618 5.014 2.267 1.00 53.21 H new ATOM 0 HG12 ILE A 36 12.349 6.142 3.941 1.00 12.11 H new ATOM 0 HG13 ILE A 36 12.960 6.905 2.486 1.00 12.11 H new ATOM 0 HG21 ILE A 36 13.398 3.363 3.629 1.00 64.33 H new ATOM 0 HG22 ILE A 36 15.052 3.620 4.232 1.00 64.33 H new ATOM 0 HG23 ILE A 36 13.672 4.360 5.077 1.00 64.33 H new ATOM 0 HD11 ILE A 36 10.952 5.590 2.010 1.00 21.20 H new ATOM 0 HD12 ILE A 36 12.363 4.903 1.170 1.00 21.20 H new ATOM 0 HD13 ILE A 36 11.743 4.128 2.648 1.00 21.20 H new ATOM 609 N ILE A 37 14.938 8.403 2.627 1.00 70.22 N ATOM 610 CA ILE A 37 15.317 9.403 1.637 1.00 51.41 C ATOM 611 C ILE A 37 16.648 10.055 1.996 1.00 41.04 C ATOM 612 O ILE A 37 17.607 9.995 1.226 1.00 4.24 O ATOM 613 CB ILE A 37 14.242 10.498 1.503 1.00 11.21 C ATOM 614 CG1 ILE A 37 12.899 9.880 1.109 1.00 62.55 C ATOM 615 CG2 ILE A 37 14.672 11.540 0.482 1.00 54.45 C ATOM 616 CD1 ILE A 37 11.725 10.814 1.297 1.00 33.10 C ATOM 0 H ILE A 37 14.093 8.628 3.152 1.00 70.22 H new ATOM 0 HA ILE A 37 15.415 8.883 0.684 1.00 51.41 H new ATOM 0 HB ILE A 37 14.124 10.991 2.468 1.00 11.21 H new ATOM 0 HG12 ILE A 37 12.943 9.571 0.065 1.00 62.55 H new ATOM 0 HG13 ILE A 37 12.735 8.980 1.701 1.00 62.55 H new ATOM 0 HG21 ILE A 37 13.902 12.307 0.399 1.00 54.45 H new ATOM 0 HG22 ILE A 37 15.608 11.998 0.802 1.00 54.45 H new ATOM 0 HG23 ILE A 37 14.815 11.062 -0.487 1.00 54.45 H new ATOM 0 HD11 ILE A 37 10.807 10.309 0.998 1.00 33.10 H new ATOM 0 HD12 ILE A 37 11.655 11.104 2.345 1.00 33.10 H new ATOM 0 HD13 ILE A 37 11.866 11.704 0.683 1.00 33.10 H new ATOM 628 N ASP A 38 16.699 10.675 3.169 1.00 4.41 N ATOM 629 CA ASP A 38 17.914 11.336 3.632 1.00 2.21 C ATOM 630 C ASP A 38 19.032 10.323 3.857 1.00 62.23 C ATOM 631 O ASP A 38 20.214 10.660 3.779 1.00 15.14 O ATOM 632 CB ASP A 38 17.640 12.107 4.925 1.00 63.43 C ATOM 633 CG ASP A 38 18.872 12.820 5.446 1.00 64.22 C ATOM 634 OD1 ASP A 38 19.776 12.136 5.969 1.00 24.22 O ATOM 635 OD2 ASP A 38 18.932 14.062 5.331 1.00 3.20 O ATOM 0 H ASP A 38 15.914 10.734 3.817 1.00 4.41 H new ATOM 0 HA ASP A 38 18.233 12.037 2.861 1.00 2.21 H new ATOM 0 HB2 ASP A 38 16.849 12.836 4.749 1.00 63.43 H new ATOM 0 HB3 ASP A 38 17.274 11.417 5.685 1.00 63.43 H new ATOM 640 N TRP A 39 18.651 9.082 4.136 1.00 70.44 N ATOM 641 CA TRP A 39 19.622 8.019 4.373 1.00 52.24 C ATOM 642 C TRP A 39 20.431 7.731 3.113 1.00 22.52 C ATOM 643 O TRP A 39 21.662 7.750 3.138 1.00 42.42 O ATOM 644 CB TRP A 39 18.913 6.747 4.841 1.00 54.34 C ATOM 645 CG TRP A 39 19.855 5.678 5.305 1.00 51.25 C ATOM 646 CD1 TRP A 39 20.367 5.526 6.561 1.00 31.14 C ATOM 647 CD2 TRP A 39 20.399 4.614 4.516 1.00 52.10 C ATOM 648 NE1 TRP A 39 21.196 4.431 6.602 1.00 44.23 N ATOM 649 CE2 TRP A 39 21.232 3.854 5.360 1.00 42.11 C ATOM 650 CE3 TRP A 39 20.261 4.228 3.180 1.00 45.10 C ATOM 651 CZ2 TRP A 39 21.924 2.733 4.909 1.00 2.31 C ATOM 652 CZ3 TRP A 39 20.949 3.116 2.734 1.00 23.40 C ATOM 653 CH2 TRP A 39 21.771 2.378 3.596 1.00 4.24 C ATOM 0 H TRP A 39 17.677 8.786 4.204 1.00 70.44 H new ATOM 0 HA TRP A 39 20.306 8.353 5.153 1.00 52.24 H new ATOM 0 HB2 TRP A 39 18.231 6.998 5.653 1.00 54.34 H new ATOM 0 HB3 TRP A 39 18.306 6.357 4.024 1.00 54.34 H new ATOM 0 HD1 TRP A 39 20.152 6.172 7.400 1.00 31.14 H new ATOM 0 HE1 TRP A 39 21.702 4.101 7.424 1.00 44.23 H new ATOM 0 HE3 TRP A 39 19.628 4.789 2.508 1.00 45.10 H new ATOM 0 HZ2 TRP A 39 22.559 2.164 5.572 1.00 2.31 H new ATOM 0 HZ3 TRP A 39 20.852 2.810 1.703 1.00 23.40 H new ATOM 0 HH2 TRP A 39 22.294 1.512 3.217 1.00 4.24 H new ATOM 664 N ILE A 40 19.733 7.463 2.015 1.00 62.02 N ATOM 665 CA ILE A 40 20.389 7.172 0.746 1.00 74.22 C ATOM 666 C ILE A 40 21.158 8.385 0.234 1.00 62.54 C ATOM 667 O ILE A 40 22.303 8.268 -0.205 1.00 74.23 O ATOM 668 CB ILE A 40 19.372 6.733 -0.325 1.00 44.00 C ATOM 669 CG1 ILE A 40 18.613 5.489 0.141 1.00 60.04 C ATOM 670 CG2 ILE A 40 20.077 6.466 -1.647 1.00 4.15 C ATOM 671 CD1 ILE A 40 17.325 5.249 -0.615 1.00 52.21 C ATOM 0 H ILE A 40 18.714 7.441 1.978 1.00 62.02 H new ATOM 0 HA ILE A 40 21.086 6.355 0.931 1.00 74.22 H new ATOM 0 HB ILE A 40 18.654 7.539 -0.475 1.00 44.00 H new ATOM 0 HG12 ILE A 40 19.258 4.617 0.030 1.00 60.04 H new ATOM 0 HG13 ILE A 40 18.389 5.587 1.203 1.00 60.04 H new ATOM 0 HG21 ILE A 40 19.345 6.157 -2.394 1.00 4.15 H new ATOM 0 HG22 ILE A 40 20.576 7.375 -1.983 1.00 4.15 H new ATOM 0 HG23 ILE A 40 20.815 5.675 -1.513 1.00 4.15 H new ATOM 0 HD11 ILE A 40 16.840 4.351 -0.232 1.00 52.21 H new ATOM 0 HD12 ILE A 40 16.661 6.104 -0.484 1.00 52.21 H new ATOM 0 HD13 ILE A 40 17.544 5.119 -1.675 1.00 52.21 H new ATOM 683 N LYS A 41 20.523 9.550 0.294 1.00 41.11 N ATOM 684 CA LYS A 41 21.148 10.787 -0.161 1.00 33.35 C ATOM 685 C LYS A 41 22.504 10.989 0.508 1.00 14.12 C ATOM 686 O LYS A 41 23.433 11.524 -0.097 1.00 54.13 O ATOM 687 CB LYS A 41 20.238 11.981 0.136 1.00 74.20 C ATOM 688 CG LYS A 41 20.065 12.922 -1.044 1.00 22.13 C ATOM 689 CD LYS A 41 20.856 14.205 -0.854 1.00 3.24 C ATOM 690 CE LYS A 41 20.100 15.411 -1.390 1.00 31.12 C ATOM 691 NZ LYS A 41 20.614 16.687 -0.819 1.00 71.23 N ATOM 0 H LYS A 41 19.575 9.664 0.653 1.00 41.11 H new ATOM 0 HA LYS A 41 21.301 10.713 -1.238 1.00 33.35 H new ATOM 0 HB2 LYS A 41 19.259 11.613 0.443 1.00 74.20 H new ATOM 0 HB3 LYS A 41 20.648 12.539 0.978 1.00 74.20 H new ATOM 0 HG2 LYS A 41 20.390 12.425 -1.958 1.00 22.13 H new ATOM 0 HG3 LYS A 41 19.009 13.160 -1.169 1.00 22.13 H new ATOM 0 HD2 LYS A 41 21.069 14.349 0.205 1.00 3.24 H new ATOM 0 HD3 LYS A 41 21.816 14.120 -1.363 1.00 3.24 H new ATOM 0 HE2 LYS A 41 20.185 15.439 -2.476 1.00 31.12 H new ATOM 0 HE3 LYS A 41 19.040 15.309 -1.155 1.00 31.12 H new ATOM 0 HZ1 LYS A 41 20.073 17.485 -1.209 1.00 71.23 H new ATOM 0 HZ2 LYS A 41 20.510 16.671 0.216 1.00 71.23 H new ATOM 0 HZ3 LYS A 41 21.619 16.797 -1.064 1.00 71.23 H new ATOM 705 N LYS A 42 22.611 10.557 1.760 1.00 22.10 N ATOM 706 CA LYS A 42 23.854 10.688 2.511 1.00 62.30 C ATOM 707 C LYS A 42 24.698 9.423 2.391 1.00 61.23 C ATOM 708 O LYS A 42 25.281 8.958 3.371 1.00 61.12 O ATOM 709 CB LYS A 42 23.556 10.977 3.984 1.00 62.40 C ATOM 710 CG LYS A 42 24.651 11.764 4.683 1.00 21.30 C ATOM 711 CD LYS A 42 24.421 11.826 6.184 1.00 45.22 C ATOM 712 CE LYS A 42 25.057 13.066 6.794 1.00 41.13 C ATOM 713 NZ LYS A 42 24.251 14.290 6.529 1.00 42.02 N ATOM 0 H LYS A 42 21.852 10.113 2.276 1.00 22.10 H new ATOM 0 HA LYS A 42 24.417 11.521 2.090 1.00 62.30 H new ATOM 0 HB2 LYS A 42 22.620 11.531 4.055 1.00 62.40 H new ATOM 0 HB3 LYS A 42 23.408 10.033 4.508 1.00 62.40 H new ATOM 0 HG2 LYS A 42 25.618 11.303 4.481 1.00 21.30 H new ATOM 0 HG3 LYS A 42 24.689 12.775 4.278 1.00 21.30 H new ATOM 0 HD2 LYS A 42 23.351 11.826 6.390 1.00 45.22 H new ATOM 0 HD3 LYS A 42 24.836 10.934 6.654 1.00 45.22 H new ATOM 0 HE2 LYS A 42 25.164 12.927 7.870 1.00 41.13 H new ATOM 0 HE3 LYS A 42 26.060 13.197 6.388 1.00 41.13 H new ATOM 0 HZ1 LYS A 42 24.874 15.123 6.531 1.00 42.02 H new ATOM 0 HZ2 LYS A 42 23.787 14.206 5.602 1.00 42.02 H new ATOM 0 HZ3 LYS A 42 23.528 14.397 7.269 1.00 42.02 H new ATOM 727 N HIS A 43 24.760 8.871 1.183 1.00 64.10 N ATOM 728 CA HIS A 43 25.535 7.660 0.935 1.00 45.43 C ATOM 729 C HIS A 43 26.095 7.655 -0.485 1.00 14.01 C ATOM 730 O HIS A 43 27.281 7.399 -0.694 1.00 33.21 O ATOM 731 CB HIS A 43 24.670 6.420 1.159 1.00 12.21 C ATOM 732 CG HIS A 43 24.864 5.789 2.503 1.00 4.34 C ATOM 733 ND1 HIS A 43 25.540 4.601 2.686 1.00 34.04 N ATOM 734 CD2 HIS A 43 24.469 6.189 3.735 1.00 43.33 C ATOM 735 CE1 HIS A 43 25.550 4.296 3.972 1.00 52.42 C ATOM 736 NE2 HIS A 43 24.907 5.244 4.630 1.00 43.52 N ATOM 0 H HIS A 43 24.283 9.243 0.361 1.00 64.10 H new ATOM 0 HA HIS A 43 26.369 7.642 1.636 1.00 45.43 H new ATOM 0 HB2 HIS A 43 23.621 6.693 1.043 1.00 12.21 H new ATOM 0 HB3 HIS A 43 24.895 5.685 0.386 1.00 12.21 H new ATOM 0 HD2 HIS A 43 23.913 7.085 3.970 1.00 43.33 H new ATOM 0 HE1 HIS A 43 26.006 3.421 4.410 1.00 52.42 H new ATOM 0 HE2 HIS A 43 24.760 5.270 5.639 1.00 43.52 H new ATOM 744 N ILE A 44 25.233 7.938 -1.456 1.00 0.30 N ATOM 745 CA ILE A 44 25.642 7.966 -2.855 1.00 14.11 C ATOM 746 C ILE A 44 26.518 9.179 -3.147 1.00 64.14 C ATOM 747 O ILE A 44 27.370 9.143 -4.036 1.00 31.02 O ATOM 748 CB ILE A 44 24.423 7.988 -3.797 1.00 3.32 C ATOM 749 CG1 ILE A 44 23.894 9.416 -3.948 1.00 33.24 C ATOM 750 CG2 ILE A 44 23.333 7.065 -3.274 1.00 53.40 C ATOM 751 CD1 ILE A 44 23.585 10.088 -2.628 1.00 51.32 C ATOM 0 H ILE A 44 24.248 8.151 -1.300 1.00 0.30 H new ATOM 0 HA ILE A 44 26.214 7.056 -3.035 1.00 14.11 H new ATOM 0 HB ILE A 44 24.734 7.630 -4.779 1.00 3.32 H new ATOM 0 HG12 ILE A 44 24.630 10.013 -4.487 1.00 33.24 H new ATOM 0 HG13 ILE A 44 22.991 9.398 -4.558 1.00 33.24 H new ATOM 0 HG21 ILE A 44 22.478 7.091 -3.950 1.00 53.40 H new ATOM 0 HG22 ILE A 44 23.717 6.047 -3.214 1.00 53.40 H new ATOM 0 HG23 ILE A 44 23.022 7.395 -2.283 1.00 53.40 H new ATOM 0 HD11 ILE A 44 23.215 11.097 -2.811 1.00 51.32 H new ATOM 0 HD12 ILE A 44 22.826 9.514 -2.096 1.00 51.32 H new ATOM 0 HD13 ILE A 44 24.491 10.138 -2.024 1.00 51.32 H new TER 763 ILE A 44