USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 305 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 15 ASN : amide:sc= -0.982! C(o=-0.98!,f=-6.6!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0139 USER MOD Single : A 20 GLN : amide:sc= -0.453 X(o=-0.45,f=-0.079) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -3.52 K(o=-3.5,f=-4.2!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 THR OG1 : rot 180:sc=-0.00625 USER MOD Single : B 15 ASN : amide:sc= -1.64 K(o=-1.6,f=-8.1!) USER MOD Single : B 16 THR OG1 : rot 29:sc= 0.0151 USER MOD Single : B 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 21 LYS NZ :NH3+ -173:sc= 0.0848 (180deg=0.0711) USER MOD Single : B 23 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.24) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ -91:sc= -0.0423 (180deg=-0.746) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 19.638 -1.641 -21.886 1.00 0.00 N ATOM 16 CA ALA A 13 20.608 -0.934 -21.067 1.00 0.00 C ATOM 17 C ALA A 13 21.282 0.154 -21.907 1.00 0.00 C ATOM 18 O ALA A 13 22.483 0.092 -22.160 1.00 0.00 O ATOM 19 CB ALA A 13 21.614 -1.931 -20.490 1.00 0.00 C ATOM 0 HA ALA A 13 20.116 -0.445 -20.226 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.341 -1.400 -19.876 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.089 -2.665 -19.878 1.00 0.00 H new ATOM 0 HB3 ALA A 13 22.130 -2.440 -21.304 1.00 0.00 H new ATOM 25 N LEU A 14 20.477 1.125 -22.315 1.00 0.00 N ATOM 26 CA LEU A 14 20.980 2.224 -23.121 1.00 0.00 C ATOM 27 C LEU A 14 20.221 3.502 -22.762 1.00 0.00 C ATOM 28 O LEU A 14 19.472 4.034 -23.580 1.00 0.00 O ATOM 29 CB LEU A 14 20.919 1.870 -24.608 1.00 0.00 C ATOM 30 CG LEU A 14 22.234 1.989 -25.381 1.00 0.00 C ATOM 31 CD1 LEU A 14 22.977 0.652 -25.411 1.00 0.00 C ATOM 32 CD2 LEU A 14 21.995 2.545 -26.787 1.00 0.00 C ATOM 0 H LEU A 14 19.481 1.173 -22.102 1.00 0.00 H new ATOM 0 HA LEU A 14 22.033 2.405 -22.903 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.556 0.846 -24.703 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.181 2.515 -25.085 1.00 0.00 H new ATOM 0 HG LEU A 14 22.874 2.700 -24.858 1.00 0.00 H new ATOM 0 HD11 LEU A 14 23.908 0.765 -25.967 1.00 0.00 H new ATOM 0 HD12 LEU A 14 23.199 0.336 -24.392 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.354 -0.100 -25.896 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.946 2.620 -27.315 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.328 1.878 -27.333 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.541 3.533 -26.715 1.00 0.00 H new ATOM 43 N ASN A 15 20.441 3.959 -21.538 1.00 0.00 N ATOM 44 CA ASN A 15 19.788 5.166 -21.061 1.00 0.00 C ATOM 45 C ASN A 15 20.849 6.175 -20.616 1.00 0.00 C ATOM 46 O ASN A 15 21.454 6.018 -19.557 1.00 0.00 O ATOM 47 CB ASN A 15 18.888 4.867 -19.859 1.00 0.00 C ATOM 48 CG ASN A 15 19.684 4.217 -18.727 1.00 0.00 C ATOM 49 OD1 ASN A 15 20.582 3.420 -18.942 1.00 0.00 O ATOM 50 ND2 ASN A 15 19.305 4.600 -17.510 1.00 0.00 N ATOM 0 H ASN A 15 21.063 3.515 -20.862 1.00 0.00 H new ATOM 0 HA ASN A 15 19.183 5.565 -21.875 1.00 0.00 H new ATOM 0 HB2 ASN A 15 18.431 5.791 -19.503 1.00 0.00 H new ATOM 0 HB3 ASN A 15 18.076 4.206 -20.163 1.00 0.00 H new ATOM 0 HD21 ASN A 15 19.774 4.222 -16.687 1.00 0.00 H new ATOM 0 HD22 ASN A 15 18.545 5.271 -17.400 1.00 0.00 H new ATOM 56 N THR A 16 21.042 7.187 -21.448 1.00 0.00 N ATOM 57 CA THR A 16 22.020 8.221 -21.155 1.00 0.00 C ATOM 58 C THR A 16 21.433 9.606 -21.436 1.00 0.00 C ATOM 59 O THR A 16 21.900 10.312 -22.327 1.00 0.00 O ATOM 60 CB THR A 16 23.283 7.921 -21.963 1.00 0.00 C ATOM 61 OG1 THR A 16 24.181 8.968 -21.607 1.00 0.00 O ATOM 62 CG2 THR A 16 23.073 8.107 -23.467 1.00 0.00 C ATOM 0 H THR A 16 20.538 7.313 -22.326 1.00 0.00 H new ATOM 0 HA THR A 16 22.287 8.224 -20.098 1.00 0.00 H new ATOM 0 HB THR A 16 23.606 6.899 -21.764 1.00 0.00 H new ATOM 0 HG1 THR A 16 25.028 8.849 -22.086 1.00 0.00 H new ATOM 0 HG21 THR A 16 24.000 7.881 -23.994 1.00 0.00 H new ATOM 0 HG22 THR A 16 22.287 7.434 -23.811 1.00 0.00 H new ATOM 0 HG23 THR A 16 22.782 9.138 -23.669 1.00 0.00 H new ATOM 84 N ALA A 18 19.464 11.487 -23.176 1.00 0.00 N ATOM 85 CA ALA A 18 18.737 11.528 -24.433 1.00 0.00 C ATOM 86 C ALA A 18 17.633 10.468 -24.414 1.00 0.00 C ATOM 87 O ALA A 18 16.450 10.798 -24.481 1.00 0.00 O ATOM 88 CB ALA A 18 19.713 11.330 -25.595 1.00 0.00 C ATOM 0 HA ALA A 18 18.261 12.499 -24.568 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.167 11.361 -26.538 1.00 0.00 H new ATOM 0 HB2 ALA A 18 20.460 12.124 -25.582 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.208 10.364 -25.494 1.00 0.00 H new ATOM 94 N VAL A 19 18.060 9.217 -24.320 1.00 0.00 N ATOM 95 CA VAL A 19 17.122 8.107 -24.291 1.00 0.00 C ATOM 96 C VAL A 19 17.136 7.470 -22.900 1.00 0.00 C ATOM 97 O VAL A 19 18.153 7.505 -22.207 1.00 0.00 O ATOM 98 CB VAL A 19 17.452 7.113 -25.406 1.00 0.00 C ATOM 99 CG1 VAL A 19 18.841 6.503 -25.204 1.00 0.00 C ATOM 100 CG2 VAL A 19 16.383 6.023 -25.503 1.00 0.00 C ATOM 0 H VAL A 19 19.042 8.948 -24.263 1.00 0.00 H new ATOM 0 HA VAL A 19 16.108 8.460 -24.478 1.00 0.00 H new ATOM 0 HB VAL A 19 17.460 7.659 -26.349 1.00 0.00 H new ATOM 0 HG11 VAL A 19 19.050 5.800 -26.010 1.00 0.00 H new ATOM 0 HG12 VAL A 19 19.590 7.295 -25.209 1.00 0.00 H new ATOM 0 HG13 VAL A 19 18.873 5.979 -24.249 1.00 0.00 H new ATOM 0 HG21 VAL A 19 16.642 5.330 -26.303 1.00 0.00 H new ATOM 0 HG22 VAL A 19 16.328 5.482 -24.558 1.00 0.00 H new ATOM 0 HG23 VAL A 19 15.416 6.479 -25.717 1.00 0.00 H new ATOM 110 N GLN A 20 15.997 6.904 -22.531 1.00 0.00 N ATOM 111 CA GLN A 20 15.865 6.260 -21.235 1.00 0.00 C ATOM 112 C GLN A 20 15.160 4.911 -21.381 1.00 0.00 C ATOM 113 O GLN A 20 13.974 4.790 -21.080 1.00 0.00 O ATOM 114 CB GLN A 20 15.122 7.163 -20.247 1.00 0.00 C ATOM 115 CG GLN A 20 13.767 7.593 -20.812 1.00 0.00 C ATOM 116 CD GLN A 20 13.852 8.984 -21.444 1.00 0.00 C ATOM 117 OE1 GLN A 20 14.038 9.988 -20.776 1.00 0.00 O ATOM 118 NE2 GLN A 20 13.707 8.987 -22.766 1.00 0.00 N ATOM 0 H GLN A 20 15.156 6.878 -23.107 1.00 0.00 H new ATOM 0 HA GLN A 20 16.864 6.084 -20.836 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.976 6.635 -19.305 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.726 8.044 -20.029 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.434 6.871 -21.558 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.022 7.596 -20.016 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.554 8.110 -23.264 1.00 0.00 H new ATOM 0 HE22 GLN A 20 13.749 9.866 -23.282 1.00 0.00 H new ATOM 125 N LYS A 21 15.920 3.929 -21.845 1.00 0.00 N ATOM 126 CA LYS A 21 15.383 2.594 -22.036 1.00 0.00 C ATOM 127 C LYS A 21 16.058 1.633 -21.054 1.00 0.00 C ATOM 128 O LYS A 21 16.926 0.852 -21.441 1.00 0.00 O ATOM 129 CB LYS A 21 15.513 2.167 -23.499 1.00 0.00 C ATOM 130 CG LYS A 21 16.965 2.263 -23.972 1.00 0.00 C ATOM 131 CD LYS A 21 17.136 1.624 -25.351 1.00 0.00 C ATOM 132 CE LYS A 21 17.034 0.100 -25.267 1.00 0.00 C ATOM 133 NZ LYS A 21 16.797 -0.478 -26.609 1.00 0.00 N ATOM 0 H LYS A 21 16.904 4.033 -22.094 1.00 0.00 H new ATOM 0 HA LYS A 21 14.315 2.579 -21.817 1.00 0.00 H new ATOM 0 HB2 LYS A 21 15.156 1.144 -23.616 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.881 2.799 -24.123 1.00 0.00 H new ATOM 0 HG2 LYS A 21 17.270 3.309 -24.012 1.00 0.00 H new ATOM 0 HG3 LYS A 21 17.619 1.767 -23.254 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.373 2.006 -26.030 1.00 0.00 H new ATOM 0 HD3 LYS A 21 18.103 1.905 -25.768 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.952 -0.309 -24.845 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.222 -0.180 -24.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.730 -1.513 -26.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.909 -0.101 -26.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.585 -0.227 -27.239 1.00 0.00 H new ATOM 142 N TRP A 22 15.631 1.721 -19.803 1.00 0.00 N ATOM 143 CA TRP A 22 16.183 0.871 -18.762 1.00 0.00 C ATOM 144 C TRP A 22 15.017 0.285 -17.963 1.00 0.00 C ATOM 145 O TRP A 22 14.782 0.678 -16.822 1.00 0.00 O ATOM 146 CB TRP A 22 17.176 1.642 -17.891 1.00 0.00 C ATOM 147 CG TRP A 22 16.517 2.589 -16.886 1.00 0.00 C ATOM 148 CD1 TRP A 22 15.288 3.122 -16.937 1.00 0.00 C ATOM 149 CD2 TRP A 22 17.106 3.097 -15.670 1.00 0.00 C ATOM 150 NE1 TRP A 22 15.043 3.932 -15.847 1.00 0.00 N ATOM 151 CE2 TRP A 22 16.184 3.916 -15.053 1.00 0.00 C ATOM 152 CE3 TRP A 22 18.375 2.871 -15.110 1.00 0.00 C ATOM 153 CZ2 TRP A 22 16.433 4.577 -13.843 1.00 0.00 C ATOM 154 CZ3 TRP A 22 18.609 3.537 -13.901 1.00 0.00 C ATOM 155 CH2 TRP A 22 17.692 4.366 -13.267 1.00 0.00 C ATOM 0 H TRP A 22 14.909 2.368 -19.487 1.00 0.00 H new ATOM 0 HA TRP A 22 16.755 0.051 -19.197 1.00 0.00 H new ATOM 0 HB2 TRP A 22 17.798 0.929 -17.349 1.00 0.00 H new ATOM 0 HB3 TRP A 22 17.839 2.218 -18.537 1.00 0.00 H new ATOM 0 HD1 TRP A 22 14.579 2.940 -17.731 1.00 0.00 H new ATOM 0 HE1 TRP A 22 14.183 4.447 -15.659 1.00 0.00 H new ATOM 0 HE3 TRP A 22 19.112 2.234 -15.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 15.694 5.214 -13.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 19.570 3.396 -13.428 1.00 0.00 H new ATOM 0 HH2 TRP A 22 17.949 4.846 -12.334 1.00 0.00 H new ATOM 165 N HIS A 23 14.316 -0.646 -18.595 1.00 0.00 N ATOM 166 CA HIS A 23 13.181 -1.290 -17.957 1.00 0.00 C ATOM 167 C HIS A 23 13.613 -2.639 -17.381 1.00 0.00 C ATOM 168 O HIS A 23 14.751 -3.064 -17.571 1.00 0.00 O ATOM 169 CB HIS A 23 12.006 -1.409 -18.931 1.00 0.00 C ATOM 170 CG HIS A 23 11.782 -2.808 -19.454 1.00 0.00 C ATOM 171 ND1 HIS A 23 12.344 -3.268 -20.632 1.00 0.00 N ATOM 172 CD2 HIS A 23 11.053 -3.842 -18.946 1.00 0.00 C ATOM 173 CE1 HIS A 23 11.962 -4.522 -20.816 1.00 0.00 C ATOM 174 NE2 HIS A 23 11.161 -4.877 -19.770 1.00 0.00 N ATOM 0 H HIS A 23 14.513 -0.969 -19.542 1.00 0.00 H new ATOM 0 HA HIS A 23 12.829 -0.677 -17.127 1.00 0.00 H new ATOM 0 HB2 HIS A 23 11.098 -1.069 -18.433 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.177 -0.740 -19.774 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.950 -2.732 -21.253 1.00 0.00 H new ATOM 0 HD2 HIS A 23 10.484 -3.822 -18.028 1.00 0.00 H new ATOM 0 HE1 HIS A 23 12.236 -5.153 -21.648 1.00 0.00 H new ATOM 181 N PHE A 24 12.680 -3.277 -16.689 1.00 0.00 N ATOM 182 CA PHE A 24 12.950 -4.571 -16.084 1.00 0.00 C ATOM 183 C PHE A 24 11.806 -5.550 -16.352 1.00 0.00 C ATOM 184 O PHE A 24 10.668 -5.304 -15.958 1.00 0.00 O ATOM 185 CB PHE A 24 13.068 -4.344 -14.576 1.00 0.00 C ATOM 186 CG PHE A 24 12.655 -5.549 -13.731 1.00 0.00 C ATOM 187 CD1 PHE A 24 13.398 -6.688 -13.761 1.00 0.00 C ATOM 188 CD2 PHE A 24 11.545 -5.483 -12.948 1.00 0.00 C ATOM 189 CE1 PHE A 24 13.014 -7.808 -12.976 1.00 0.00 C ATOM 190 CE2 PHE A 24 11.161 -6.603 -12.163 1.00 0.00 C ATOM 191 CZ PHE A 24 11.903 -7.741 -12.194 1.00 0.00 C ATOM 0 H PHE A 24 11.736 -2.922 -16.534 1.00 0.00 H new ATOM 0 HA PHE A 24 13.862 -4.995 -16.504 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.099 -4.083 -14.338 1.00 0.00 H new ATOM 0 HB3 PHE A 24 12.451 -3.490 -14.298 1.00 0.00 H new ATOM 0 HD1 PHE A 24 14.280 -6.741 -14.382 1.00 0.00 H new ATOM 0 HD2 PHE A 24 10.955 -4.579 -12.923 1.00 0.00 H new ATOM 0 HE1 PHE A 24 13.604 -8.712 -13.000 1.00 0.00 H new ATOM 0 HE2 PHE A 24 10.279 -6.550 -11.542 1.00 0.00 H new ATOM 0 HZ PHE A 24 11.611 -8.593 -11.598 1.00 0.00 H new ATOM 200 N VAL A 25 12.149 -6.642 -17.021 1.00 0.00 N ATOM 201 CA VAL A 25 11.165 -7.661 -17.346 1.00 0.00 C ATOM 202 C VAL A 25 11.292 -8.821 -16.357 1.00 0.00 C ATOM 203 O VAL A 25 12.377 -9.086 -15.842 1.00 0.00 O ATOM 204 CB VAL A 25 11.327 -8.097 -18.804 1.00 0.00 C ATOM 205 CG1 VAL A 25 12.556 -8.992 -18.975 1.00 0.00 C ATOM 206 CG2 VAL A 25 10.063 -8.798 -19.309 1.00 0.00 C ATOM 0 H VAL A 25 13.095 -6.843 -17.347 1.00 0.00 H new ATOM 0 HA VAL A 25 10.155 -7.262 -17.250 1.00 0.00 H new ATOM 0 HB VAL A 25 11.478 -7.202 -19.407 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.648 -9.288 -20.020 1.00 0.00 H new ATOM 0 HG12 VAL A 25 13.449 -8.445 -18.673 1.00 0.00 H new ATOM 0 HG13 VAL A 25 12.448 -9.881 -18.354 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.204 -9.098 -20.347 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.868 -9.680 -18.700 1.00 0.00 H new ATOM 0 HG23 VAL A 25 9.216 -8.115 -19.240 1.00 0.00 H new ATOM 216 N LEU A 26 10.168 -9.481 -16.121 1.00 0.00 N ATOM 217 CA LEU A 26 10.139 -10.606 -15.203 1.00 0.00 C ATOM 218 C LEU A 26 8.888 -11.445 -15.469 1.00 0.00 C ATOM 219 O LEU A 26 7.895 -11.329 -14.753 1.00 0.00 O ATOM 220 CB LEU A 26 10.259 -10.121 -13.757 1.00 0.00 C ATOM 221 CG LEU A 26 10.771 -11.147 -12.745 1.00 0.00 C ATOM 222 CD1 LEU A 26 9.750 -12.267 -12.535 1.00 0.00 C ATOM 223 CD2 LEU A 26 12.140 -11.691 -13.159 1.00 0.00 C ATOM 0 H LEU A 26 9.270 -9.258 -16.550 1.00 0.00 H new ATOM 0 HA LEU A 26 10.999 -11.255 -15.369 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.925 -9.258 -13.738 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.279 -9.774 -13.429 1.00 0.00 H new ATOM 0 HG LEU A 26 10.901 -10.645 -11.786 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.139 -12.983 -11.811 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.817 -11.844 -12.162 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.565 -12.773 -13.482 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.481 -12.418 -12.422 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.061 -12.172 -14.134 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.855 -10.871 -13.216 1.00 0.00 H new ATOM 248 N GLY A 28 5.563 -12.450 -17.034 1.00 0.00 N ATOM 249 CA GLY A 28 4.421 -11.743 -17.586 1.00 0.00 C ATOM 250 C GLY A 28 4.419 -10.277 -17.148 1.00 0.00 C ATOM 251 O GLY A 28 4.051 -9.394 -17.922 1.00 0.00 O ATOM 0 HA2 GLY A 28 4.444 -11.801 -18.674 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.499 -12.225 -17.261 1.00 0.00 H new ATOM 255 N TYR A 29 4.834 -10.063 -15.908 1.00 0.00 N ATOM 256 CA TYR A 29 4.885 -8.719 -15.357 1.00 0.00 C ATOM 257 C TYR A 29 6.074 -7.940 -15.922 1.00 0.00 C ATOM 258 O TYR A 29 7.211 -8.140 -15.498 1.00 0.00 O ATOM 259 CB TYR A 29 5.073 -8.888 -13.848 1.00 0.00 C ATOM 260 CG TYR A 29 3.765 -8.899 -13.055 1.00 0.00 C ATOM 261 CD1 TYR A 29 2.932 -9.999 -13.111 1.00 0.00 C ATOM 262 CD2 TYR A 29 3.416 -7.808 -12.285 1.00 0.00 C ATOM 263 CE1 TYR A 29 1.700 -10.007 -12.365 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.185 -7.818 -11.539 1.00 0.00 C ATOM 265 CZ TYR A 29 1.388 -8.917 -11.616 1.00 0.00 C ATOM 266 OH TYR A 29 0.224 -8.925 -10.911 1.00 0.00 O ATOM 0 H TYR A 29 5.138 -10.798 -15.269 1.00 0.00 H new ATOM 0 HA TYR A 29 3.978 -8.168 -15.606 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.607 -9.820 -13.661 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.703 -8.079 -13.478 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.204 -10.853 -13.714 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.066 -6.947 -12.242 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.039 -10.860 -12.400 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.901 -6.971 -10.932 1.00 0.00 H new ATOM 0 HH TYR A 29 0.132 -8.081 -10.421 1.00 0.00 H new ATOM 275 N LYS A 30 5.771 -7.068 -16.873 1.00 0.00 N ATOM 276 CA LYS A 30 6.801 -6.257 -17.501 1.00 0.00 C ATOM 277 C LYS A 30 6.377 -4.788 -17.469 1.00 0.00 C ATOM 278 O LYS A 30 5.217 -4.466 -17.718 1.00 0.00 O ATOM 279 CB LYS A 30 7.109 -6.778 -18.907 1.00 0.00 C ATOM 280 CG LYS A 30 6.012 -6.372 -19.894 1.00 0.00 C ATOM 281 CD LYS A 30 6.416 -6.707 -21.331 1.00 0.00 C ATOM 282 CE LYS A 30 5.641 -7.921 -21.849 1.00 0.00 C ATOM 283 NZ LYS A 30 6.446 -8.663 -22.844 1.00 0.00 N ATOM 0 H LYS A 30 4.827 -6.905 -17.224 1.00 0.00 H new ATOM 0 HA LYS A 30 7.736 -6.331 -16.946 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.069 -6.385 -19.242 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.200 -7.864 -18.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.084 -6.887 -19.644 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.817 -5.303 -19.807 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.227 -5.848 -21.975 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.486 -6.909 -21.374 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.384 -8.578 -21.018 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.704 -7.596 -22.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.906 -9.483 -23.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.670 -8.038 -23.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.329 -8.989 -22.402 1.00 0.00 H new ATOM 292 N CYS A 31 7.342 -3.934 -17.157 1.00 0.00 N ATOM 293 CA CYS A 31 7.085 -2.506 -17.089 1.00 0.00 C ATOM 294 C CYS A 31 8.185 -1.780 -17.866 1.00 0.00 C ATOM 295 O CYS A 31 9.246 -1.487 -17.318 1.00 0.00 O ATOM 296 CB CYS A 31 6.990 -2.017 -15.642 1.00 0.00 C ATOM 297 SG CYS A 31 5.300 -1.591 -15.085 1.00 0.00 S ATOM 0 H CYS A 31 8.303 -4.205 -16.949 1.00 0.00 H new ATOM 0 HA CYS A 31 6.118 -2.287 -17.542 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.390 -2.790 -14.985 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.627 -1.140 -15.527 1.00 0.00 H new ATOM 301 N GLU A 32 7.894 -1.513 -19.131 1.00 0.00 N ATOM 302 CA GLU A 32 8.846 -0.827 -19.988 1.00 0.00 C ATOM 303 C GLU A 32 8.653 0.687 -19.891 1.00 0.00 C ATOM 304 O GLU A 32 7.547 1.160 -19.635 1.00 0.00 O ATOM 305 CB GLU A 32 8.721 -1.304 -21.436 1.00 0.00 C ATOM 306 CG GLU A 32 7.361 -0.921 -22.025 1.00 0.00 C ATOM 307 CD GLU A 32 6.418 -2.125 -22.054 1.00 0.00 C ATOM 308 OE1 GLU A 32 6.101 -2.690 -20.997 1.00 0.00 O ATOM 309 OE2 GLU A 32 6.011 -2.470 -23.229 1.00 0.00 O ATOM 0 H GLU A 32 7.013 -1.759 -19.583 1.00 0.00 H new ATOM 0 HA GLU A 32 9.853 -1.067 -19.646 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.518 -0.866 -22.037 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.848 -2.386 -21.478 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.917 -0.121 -21.433 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.494 -0.534 -23.035 1.00 0.00 H new ATOM 315 N ILE A 33 9.747 1.406 -20.101 1.00 0.00 N ATOM 316 CA ILE A 33 9.712 2.857 -20.041 1.00 0.00 C ATOM 317 C ILE A 33 10.500 3.431 -21.219 1.00 0.00 C ATOM 318 O ILE A 33 11.642 3.860 -21.058 1.00 0.00 O ATOM 319 CB ILE A 33 10.200 3.348 -18.676 1.00 0.00 C ATOM 320 CG1 ILE A 33 9.264 2.883 -17.559 1.00 0.00 C ATOM 321 CG2 ILE A 33 10.384 4.867 -18.675 1.00 0.00 C ATOM 322 CD1 ILE A 33 9.872 3.162 -16.183 1.00 0.00 C ATOM 0 H ILE A 33 10.663 1.010 -20.313 1.00 0.00 H new ATOM 0 HA ILE A 33 8.688 3.218 -20.137 1.00 0.00 H new ATOM 0 HB ILE A 33 11.177 2.905 -18.482 1.00 0.00 H new ATOM 0 HG12 ILE A 33 8.305 3.394 -17.647 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.068 1.816 -17.664 1.00 0.00 H new ATOM 0 HG21 ILE A 33 10.731 5.191 -17.694 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.119 5.145 -19.430 1.00 0.00 H new ATOM 0 HG23 ILE A 33 9.433 5.349 -18.900 1.00 0.00 H new ATOM 0 HD11 ILE A 33 9.187 2.822 -15.407 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.819 2.631 -16.089 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.044 4.233 -16.072 1.00 0.00 H new ATOM 333 N LEU A 34 9.860 3.422 -22.379 1.00 0.00 N ATOM 334 CA LEU A 34 10.487 3.936 -23.584 1.00 0.00 C ATOM 335 C LEU A 34 9.790 5.232 -24.004 1.00 0.00 C ATOM 336 O LEU A 34 8.586 5.386 -23.805 1.00 0.00 O ATOM 337 CB LEU A 34 10.506 2.867 -24.678 1.00 0.00 C ATOM 338 CG LEU A 34 10.707 3.372 -26.108 1.00 0.00 C ATOM 339 CD1 LEU A 34 12.007 2.826 -26.704 1.00 0.00 C ATOM 340 CD2 LEU A 34 9.494 3.046 -26.982 1.00 0.00 C ATOM 0 H LEU A 34 8.913 3.067 -22.510 1.00 0.00 H new ATOM 0 HA LEU A 34 11.532 4.182 -23.393 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.301 2.157 -24.450 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.566 2.317 -24.637 1.00 0.00 H new ATOM 0 HG LEU A 34 10.797 4.458 -26.077 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.126 3.200 -27.721 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.851 3.152 -26.096 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.971 1.737 -26.720 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.664 3.416 -27.993 1.00 0.00 H new ATOM 0 HD22 LEU A 34 9.346 1.966 -27.011 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.607 3.523 -26.565 1.00 0.00 H new ATOM 351 N ALA A 35 10.578 6.131 -24.575 1.00 0.00 N ATOM 352 CA ALA A 35 10.051 7.410 -25.024 1.00 0.00 C ATOM 353 C ALA A 35 10.475 7.650 -26.475 1.00 0.00 C ATOM 354 O ALA A 35 11.344 8.478 -26.742 1.00 0.00 O ATOM 355 CB ALA A 35 10.532 8.518 -24.085 1.00 0.00 C ATOM 0 H ALA A 35 11.576 6.000 -24.737 1.00 0.00 H new ATOM 0 HA ALA A 35 8.961 7.408 -24.995 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.137 9.477 -24.421 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.181 8.316 -23.073 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.621 8.552 -24.091 1.00 0.00 H new ATOM 362 N THR B 12 -11.019 0.051 -15.561 1.00 0.00 N ATOM 363 CA THR B 12 -11.732 -0.632 -16.627 1.00 0.00 C ATOM 364 C THR B 12 -11.006 -1.923 -17.013 1.00 0.00 C ATOM 365 O THR B 12 -10.204 -1.934 -17.944 1.00 0.00 O ATOM 366 CB THR B 12 -11.891 0.346 -17.793 1.00 0.00 C ATOM 367 OG1 THR B 12 -12.280 -0.478 -18.888 1.00 0.00 O ATOM 368 CG2 THR B 12 -10.557 0.950 -18.237 1.00 0.00 C ATOM 0 HA THR B 12 -12.726 -0.939 -16.303 1.00 0.00 H new ATOM 0 HB THR B 12 -12.574 1.145 -17.505 1.00 0.00 H new ATOM 0 HG1 THR B 12 -12.406 0.077 -19.686 1.00 0.00 H new ATOM 0 HG21 THR B 12 -10.727 1.636 -19.067 1.00 0.00 H new ATOM 0 HG22 THR B 12 -10.108 1.491 -17.404 1.00 0.00 H new ATOM 0 HG23 THR B 12 -9.885 0.153 -18.557 1.00 0.00 H new ATOM 376 N ALA B 13 -11.313 -2.980 -16.275 1.00 0.00 N ATOM 377 CA ALA B 13 -10.701 -4.272 -16.528 1.00 0.00 C ATOM 378 C ALA B 13 -11.781 -5.273 -16.942 1.00 0.00 C ATOM 379 O ALA B 13 -12.907 -5.217 -16.448 1.00 0.00 O ATOM 380 CB ALA B 13 -9.933 -4.725 -15.284 1.00 0.00 C ATOM 0 H ALA B 13 -11.978 -2.967 -15.502 1.00 0.00 H new ATOM 0 HA ALA B 13 -9.985 -4.203 -17.347 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -9.473 -5.695 -15.473 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -9.158 -3.996 -15.049 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -10.620 -4.807 -14.442 1.00 0.00 H new ATOM 386 N LEU B 14 -11.403 -6.165 -17.845 1.00 0.00 N ATOM 387 CA LEU B 14 -12.325 -7.177 -18.331 1.00 0.00 C ATOM 388 C LEU B 14 -11.843 -8.558 -17.884 1.00 0.00 C ATOM 389 O LEU B 14 -10.848 -9.067 -18.397 1.00 0.00 O ATOM 390 CB LEU B 14 -12.510 -7.049 -19.845 1.00 0.00 C ATOM 391 CG LEU B 14 -13.543 -7.986 -20.475 1.00 0.00 C ATOM 392 CD1 LEU B 14 -14.681 -7.193 -21.120 1.00 0.00 C ATOM 393 CD2 LEU B 14 -12.880 -8.946 -21.466 1.00 0.00 C ATOM 0 H LEU B 14 -10.469 -6.208 -18.253 1.00 0.00 H new ATOM 0 HA LEU B 14 -13.315 -7.031 -17.898 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -12.795 -6.021 -20.071 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.548 -7.226 -20.325 1.00 0.00 H new ATOM 0 HG LEU B 14 -13.982 -8.593 -19.683 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -15.401 -7.883 -21.560 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -15.176 -6.586 -20.362 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -14.277 -6.545 -21.898 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -13.636 -9.601 -21.899 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -12.397 -8.374 -22.259 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -12.134 -9.547 -20.946 1.00 0.00 H new ATOM 404 N ASN B 15 -12.571 -9.124 -16.933 1.00 0.00 N ATOM 405 CA ASN B 15 -12.230 -10.437 -16.411 1.00 0.00 C ATOM 406 C ASN B 15 -13.433 -11.369 -16.563 1.00 0.00 C ATOM 407 O ASN B 15 -14.281 -11.445 -15.674 1.00 0.00 O ATOM 408 CB ASN B 15 -11.873 -10.363 -14.925 1.00 0.00 C ATOM 409 CG ASN B 15 -10.358 -10.435 -14.720 1.00 0.00 C ATOM 410 OD1 ASN B 15 -9.589 -9.709 -15.328 1.00 0.00 O ATOM 411 ND2 ASN B 15 -9.975 -11.350 -13.835 1.00 0.00 N ATOM 0 H ASN B 15 -13.396 -8.698 -16.510 1.00 0.00 H new ATOM 0 HA ASN B 15 -11.372 -10.810 -16.970 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -12.257 -9.435 -14.501 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -12.355 -11.181 -14.390 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -8.984 -11.477 -13.629 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -10.672 -11.925 -13.361 1.00 0.00 H new ATOM 417 N THR B 16 -13.470 -12.057 -17.695 1.00 0.00 N ATOM 418 CA THR B 16 -14.556 -12.982 -17.974 1.00 0.00 C ATOM 419 C THR B 16 -14.003 -14.374 -18.288 1.00 0.00 C ATOM 420 O THR B 16 -13.005 -14.505 -18.995 1.00 0.00 O ATOM 421 CB THR B 16 -15.398 -12.393 -19.108 1.00 0.00 C ATOM 422 OG1 THR B 16 -14.465 -12.198 -20.168 1.00 0.00 O ATOM 423 CG2 THR B 16 -15.903 -10.984 -18.792 1.00 0.00 C ATOM 0 H THR B 16 -12.765 -11.992 -18.430 1.00 0.00 H new ATOM 0 HA THR B 16 -15.200 -13.111 -17.104 1.00 0.00 H new ATOM 0 HB THR B 16 -16.247 -13.047 -19.306 1.00 0.00 H new ATOM 0 HG1 THR B 16 -13.747 -12.862 -20.098 1.00 0.00 H new ATOM 0 HG21 THR B 16 -16.494 -10.613 -19.629 1.00 0.00 H new ATOM 0 HG22 THR B 16 -16.521 -11.012 -17.895 1.00 0.00 H new ATOM 0 HG23 THR B 16 -15.053 -10.322 -18.626 1.00 0.00 H new ATOM 445 N ALA B 18 -11.906 -16.619 -17.575 1.00 0.00 N ATOM 446 CA ALA B 18 -10.648 -16.859 -16.887 1.00 0.00 C ATOM 447 C ALA B 18 -9.529 -16.100 -17.602 1.00 0.00 C ATOM 448 O ALA B 18 -8.402 -16.584 -17.687 1.00 0.00 O ATOM 449 CB ALA B 18 -10.381 -18.363 -16.819 1.00 0.00 C ATOM 0 HA ALA B 18 -10.695 -16.490 -15.862 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -9.438 -18.542 -16.303 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -11.190 -18.852 -16.276 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -10.325 -18.769 -17.829 1.00 0.00 H new ATOM 455 N VAL B 19 -9.879 -14.922 -18.099 1.00 0.00 N ATOM 456 CA VAL B 19 -8.917 -14.091 -18.804 1.00 0.00 C ATOM 457 C VAL B 19 -8.773 -12.754 -18.074 1.00 0.00 C ATOM 458 O VAL B 19 -9.769 -12.108 -17.754 1.00 0.00 O ATOM 459 CB VAL B 19 -9.336 -13.933 -20.266 1.00 0.00 C ATOM 460 CG1 VAL B 19 -9.430 -15.293 -20.960 1.00 0.00 C ATOM 461 CG2 VAL B 19 -10.657 -13.167 -20.378 1.00 0.00 C ATOM 0 H VAL B 19 -10.815 -14.523 -18.027 1.00 0.00 H new ATOM 0 HA VAL B 19 -7.935 -14.564 -18.811 1.00 0.00 H new ATOM 0 HB VAL B 19 -8.567 -13.351 -20.774 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -9.730 -15.152 -21.998 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -8.459 -15.786 -20.927 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -10.169 -15.911 -20.450 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -10.933 -13.068 -21.428 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -11.439 -13.710 -19.847 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -10.541 -12.176 -19.939 1.00 0.00 H new ATOM 471 N GLN B 20 -7.525 -12.380 -17.833 1.00 0.00 N ATOM 472 CA GLN B 20 -7.238 -11.131 -17.147 1.00 0.00 C ATOM 473 C GLN B 20 -6.320 -10.255 -18.001 1.00 0.00 C ATOM 474 O GLN B 20 -5.114 -10.493 -18.067 1.00 0.00 O ATOM 475 CB GLN B 20 -6.623 -11.390 -15.770 1.00 0.00 C ATOM 476 CG GLN B 20 -6.611 -10.114 -14.926 1.00 0.00 C ATOM 477 CD GLN B 20 -5.534 -10.185 -13.842 1.00 0.00 C ATOM 478 OE1 GLN B 20 -4.370 -9.896 -14.068 1.00 0.00 O ATOM 479 NE2 GLN B 20 -5.984 -10.583 -12.656 1.00 0.00 N ATOM 0 H GLN B 20 -6.701 -12.919 -18.100 1.00 0.00 H new ATOM 0 HA GLN B 20 -8.177 -10.599 -16.995 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -7.190 -12.166 -15.255 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -5.605 -11.763 -15.887 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -6.431 -9.251 -15.567 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -7.588 -9.970 -14.464 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -6.971 -10.810 -12.535 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -5.342 -10.662 -11.867 1.00 0.00 H new ATOM 486 N LYS B 21 -6.924 -9.261 -18.634 1.00 0.00 N ATOM 487 CA LYS B 21 -6.175 -8.348 -19.482 1.00 0.00 C ATOM 488 C LYS B 21 -6.477 -6.908 -19.065 1.00 0.00 C ATOM 489 O LYS B 21 -7.513 -6.355 -19.435 1.00 0.00 O ATOM 490 CB LYS B 21 -6.459 -8.634 -20.958 1.00 0.00 C ATOM 491 CG LYS B 21 -7.949 -8.480 -21.270 1.00 0.00 C ATOM 492 CD LYS B 21 -8.162 -7.627 -22.522 1.00 0.00 C ATOM 493 CE LYS B 21 -9.479 -6.853 -22.441 1.00 0.00 C ATOM 494 NZ LYS B 21 -9.237 -5.461 -22.004 1.00 0.00 N ATOM 0 H LYS B 21 -7.924 -9.067 -18.577 1.00 0.00 H new ATOM 0 HA LYS B 21 -5.103 -8.499 -19.352 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -5.881 -7.952 -21.582 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -6.135 -9.645 -21.205 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -8.397 -9.463 -21.415 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -8.456 -8.020 -20.422 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -7.332 -6.929 -22.636 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -8.165 -8.266 -23.405 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -9.969 -6.855 -23.415 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -10.155 -7.347 -21.743 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -10.147 -4.985 -21.840 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -8.685 -5.465 -21.123 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -8.709 -4.953 -22.741 1.00 0.00 H new ATOM 503 N TRP B 22 -5.555 -6.340 -18.301 1.00 0.00 N ATOM 504 CA TRP B 22 -5.710 -4.976 -17.830 1.00 0.00 C ATOM 505 C TRP B 22 -4.501 -4.169 -18.309 1.00 0.00 C ATOM 506 O TRP B 22 -3.361 -4.515 -18.003 1.00 0.00 O ATOM 507 CB TRP B 22 -5.892 -4.936 -16.311 1.00 0.00 C ATOM 508 CG TRP B 22 -5.242 -3.726 -15.638 1.00 0.00 C ATOM 509 CD1 TRP B 22 -3.951 -3.550 -15.324 1.00 0.00 C ATOM 510 CD2 TRP B 22 -5.909 -2.521 -15.206 1.00 0.00 C ATOM 511 NE1 TRP B 22 -3.739 -2.326 -14.724 1.00 0.00 N ATOM 512 CE2 TRP B 22 -4.967 -1.680 -14.649 1.00 0.00 C ATOM 513 CE3 TRP B 22 -7.265 -2.155 -15.282 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -5.278 -0.420 -14.126 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -7.559 -0.892 -14.756 1.00 0.00 C ATOM 516 CH2 TRP B 22 -6.623 -0.033 -14.192 1.00 0.00 C ATOM 0 H TRP B 22 -4.698 -6.801 -17.997 1.00 0.00 H new ATOM 0 HA TRP B 22 -6.614 -4.527 -18.242 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -6.958 -4.937 -16.083 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -5.474 -5.846 -15.881 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -3.174 -4.275 -15.517 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -2.845 -1.962 -14.396 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -8.019 -2.797 -15.712 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -4.522 0.220 -13.695 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -8.586 -0.561 -14.791 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -6.931 0.928 -13.807 1.00 0.00 H new ATOM 526 N HIS B 23 -4.790 -3.111 -19.052 1.00 0.00 N ATOM 527 CA HIS B 23 -3.741 -2.254 -19.574 1.00 0.00 C ATOM 528 C HIS B 23 -3.848 -0.866 -18.941 1.00 0.00 C ATOM 529 O HIS B 23 -4.892 -0.221 -19.022 1.00 0.00 O ATOM 530 CB HIS B 23 -3.785 -2.213 -21.104 1.00 0.00 C ATOM 531 CG HIS B 23 -4.569 -1.050 -21.664 1.00 0.00 C ATOM 532 ND1 HIS B 23 -5.918 -1.128 -21.959 1.00 0.00 N ATOM 533 CD2 HIS B 23 -4.178 0.219 -21.980 1.00 0.00 C ATOM 534 CE1 HIS B 23 -6.312 0.046 -22.430 1.00 0.00 C ATOM 535 NE2 HIS B 23 -5.231 0.879 -22.443 1.00 0.00 N ATOM 0 H HIS B 23 -5.737 -2.828 -19.305 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.766 -2.662 -19.306 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -2.765 -2.168 -21.486 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -4.222 -3.142 -21.470 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -3.180 0.618 -21.871 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -7.313 0.299 -22.748 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -5.233 1.849 -22.757 1.00 0.00 H new ATOM 542 N PHE B 24 -2.752 -0.446 -18.325 1.00 0.00 N ATOM 543 CA PHE B 24 -2.710 0.854 -17.678 1.00 0.00 C ATOM 544 C PHE B 24 -1.489 1.654 -18.135 1.00 0.00 C ATOM 545 O PHE B 24 -0.352 1.235 -17.922 1.00 0.00 O ATOM 546 CB PHE B 24 -2.605 0.601 -16.172 1.00 0.00 C ATOM 547 CG PHE B 24 -3.361 1.618 -15.315 1.00 0.00 C ATOM 548 CD1 PHE B 24 -4.641 1.953 -15.630 1.00 0.00 C ATOM 549 CD2 PHE B 24 -2.754 2.186 -14.239 1.00 0.00 C ATOM 550 CE1 PHE B 24 -5.343 2.898 -14.835 1.00 0.00 C ATOM 551 CE2 PHE B 24 -3.456 3.131 -13.445 1.00 0.00 C ATOM 552 CZ PHE B 24 -4.736 3.467 -13.759 1.00 0.00 C ATOM 0 H PHE B 24 -1.887 -0.983 -18.261 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.602 1.426 -17.933 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.986 -0.397 -15.954 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.553 0.610 -15.885 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.123 1.501 -16.484 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.738 1.918 -13.988 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.359 3.165 -15.085 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.973 3.583 -12.591 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.270 4.185 -13.154 1.00 0.00 H new ATOM 561 N VAL B 25 -1.766 2.792 -18.755 1.00 0.00 N ATOM 562 CA VAL B 25 -0.703 3.655 -19.244 1.00 0.00 C ATOM 563 C VAL B 25 -0.865 5.050 -18.637 1.00 0.00 C ATOM 564 O VAL B 25 -1.571 5.893 -19.188 1.00 0.00 O ATOM 565 CB VAL B 25 -0.701 3.665 -20.774 1.00 0.00 C ATOM 566 CG1 VAL B 25 0.169 4.803 -21.312 1.00 0.00 C ATOM 567 CG2 VAL B 25 -0.245 2.316 -21.330 1.00 0.00 C ATOM 0 H VAL B 25 -2.710 3.136 -18.930 1.00 0.00 H new ATOM 0 HA VAL B 25 0.271 3.277 -18.933 1.00 0.00 H new ATOM 0 HB VAL B 25 -1.724 3.837 -21.110 1.00 0.00 H new ATOM 0 HG11 VAL B 25 0.154 4.789 -22.402 1.00 0.00 H new ATOM 0 HG12 VAL B 25 -0.219 5.757 -20.956 1.00 0.00 H new ATOM 0 HG13 VAL B 25 1.193 4.675 -20.962 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -0.253 2.350 -22.419 1.00 0.00 H new ATOM 0 HG22 VAL B 25 0.765 2.101 -20.981 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -0.922 1.533 -20.987 1.00 0.00 H new ATOM 577 N LEU B 26 -0.200 5.251 -17.508 1.00 0.00 N ATOM 578 CA LEU B 26 -0.262 6.530 -16.821 1.00 0.00 C ATOM 579 C LEU B 26 1.094 7.229 -16.930 1.00 0.00 C ATOM 580 O LEU B 26 2.138 6.576 -16.901 1.00 0.00 O ATOM 581 CB LEU B 26 -0.742 6.340 -15.380 1.00 0.00 C ATOM 582 CG LEU B 26 -2.256 6.389 -15.165 1.00 0.00 C ATOM 583 CD1 LEU B 26 -2.613 6.080 -13.710 1.00 0.00 C ATOM 584 CD2 LEU B 26 -2.832 7.729 -15.625 1.00 0.00 C ATOM 0 H LEU B 26 0.384 4.550 -17.052 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.996 7.182 -17.295 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -0.375 5.379 -15.020 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -0.282 7.110 -14.760 1.00 0.00 H new ATOM 0 HG LEU B 26 -2.714 5.614 -15.780 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -3.695 6.121 -13.584 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -2.255 5.083 -13.451 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -2.143 6.815 -13.056 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -3.910 7.737 -15.461 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -2.372 8.537 -15.056 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -2.625 7.869 -16.686 1.00 0.00 H new ATOM 609 N GLY B 28 3.966 8.504 -18.618 1.00 0.00 N ATOM 610 CA GLY B 28 4.660 8.288 -19.877 1.00 0.00 C ATOM 611 C GLY B 28 5.326 6.910 -19.905 1.00 0.00 C ATOM 612 O GLY B 28 6.460 6.774 -20.363 1.00 0.00 O ATOM 0 HA2 GLY B 28 3.955 8.372 -20.704 1.00 0.00 H new ATOM 0 HA3 GLY B 28 5.413 9.063 -20.019 1.00 0.00 H new ATOM 616 N TYR B 29 4.594 5.924 -19.408 1.00 0.00 N ATOM 617 CA TYR B 29 5.100 4.562 -19.370 1.00 0.00 C ATOM 618 C TYR B 29 4.075 3.581 -19.942 1.00 0.00 C ATOM 619 O TYR B 29 2.875 3.847 -19.919 1.00 0.00 O ATOM 620 CB TYR B 29 5.330 4.238 -17.892 1.00 0.00 C ATOM 621 CG TYR B 29 6.175 5.277 -17.152 1.00 0.00 C ATOM 622 CD1 TYR B 29 7.254 5.864 -17.781 1.00 0.00 C ATOM 623 CD2 TYR B 29 5.858 5.626 -15.856 1.00 0.00 C ATOM 624 CE1 TYR B 29 8.049 6.841 -17.084 1.00 0.00 C ATOM 625 CE2 TYR B 29 6.653 6.604 -15.158 1.00 0.00 C ATOM 626 CZ TYR B 29 7.710 7.163 -15.807 1.00 0.00 C ATOM 627 OH TYR B 29 8.461 8.086 -15.149 1.00 0.00 O ATOM 0 H TYR B 29 3.655 6.041 -19.028 1.00 0.00 H new ATOM 0 HA TYR B 29 6.010 4.474 -19.963 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.364 4.150 -17.395 1.00 0.00 H new ATOM 0 HB3 TYR B 29 5.818 3.266 -17.815 1.00 0.00 H new ATOM 0 HD1 TYR B 29 7.502 5.590 -18.796 1.00 0.00 H new ATOM 0 HD2 TYR B 29 5.014 5.166 -15.364 1.00 0.00 H new ATOM 0 HE1 TYR B 29 8.896 7.308 -17.565 1.00 0.00 H new ATOM 0 HE2 TYR B 29 6.415 6.887 -14.143 1.00 0.00 H new ATOM 0 HH TYR B 29 8.102 8.217 -14.247 1.00 0.00 H new ATOM 636 N LYS B 30 4.587 2.465 -20.441 1.00 0.00 N ATOM 637 CA LYS B 30 3.731 1.442 -21.017 1.00 0.00 C ATOM 638 C LYS B 30 3.961 0.118 -20.286 1.00 0.00 C ATOM 639 O LYS B 30 4.971 -0.551 -20.508 1.00 0.00 O ATOM 640 CB LYS B 30 3.945 1.354 -22.530 1.00 0.00 C ATOM 641 CG LYS B 30 2.799 2.030 -23.286 1.00 0.00 C ATOM 642 CD LYS B 30 3.218 2.382 -24.715 1.00 0.00 C ATOM 643 CE LYS B 30 3.884 3.759 -24.768 1.00 0.00 C ATOM 644 NZ LYS B 30 5.358 3.622 -24.744 1.00 0.00 N ATOM 0 H LYS B 30 5.583 2.247 -20.458 1.00 0.00 H new ATOM 0 HA LYS B 30 2.682 1.703 -20.881 1.00 0.00 H new ATOM 0 HB2 LYS B 30 4.890 1.828 -22.795 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.017 0.309 -22.831 1.00 0.00 H new ATOM 0 HG2 LYS B 30 1.933 1.368 -23.310 1.00 0.00 H new ATOM 0 HG3 LYS B 30 2.494 2.934 -22.759 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.907 1.626 -25.092 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.345 2.371 -25.367 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.576 4.284 -25.672 1.00 0.00 H new ATOM 0 HE3 LYS B 30 3.555 4.362 -23.922 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 5.693 3.650 -23.760 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 5.630 2.716 -25.176 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 5.788 4.403 -25.279 1.00 0.00 H new ATOM 653 N CYS B 31 3.011 -0.222 -19.429 1.00 0.00 N ATOM 654 CA CYS B 31 3.098 -1.454 -18.664 1.00 0.00 C ATOM 655 C CYS B 31 1.889 -2.323 -19.014 1.00 0.00 C ATOM 656 O CYS B 31 0.751 -1.860 -18.964 1.00 0.00 O ATOM 657 CB CYS B 31 3.188 -1.181 -17.161 1.00 0.00 C ATOM 658 SG CYS B 31 3.943 -2.529 -16.180 1.00 0.00 S ATOM 0 H CYS B 31 2.176 0.335 -19.247 1.00 0.00 H new ATOM 0 HA CYS B 31 4.014 -1.984 -18.926 1.00 0.00 H new ATOM 0 HB2 CYS B 31 3.766 -0.270 -17.005 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.185 -0.991 -16.780 1.00 0.00 H new ATOM 662 N GLU B 32 2.177 -3.570 -19.360 1.00 0.00 N ATOM 663 CA GLU B 32 1.128 -4.508 -19.720 1.00 0.00 C ATOM 664 C GLU B 32 1.345 -5.844 -19.007 1.00 0.00 C ATOM 665 O GLU B 32 2.323 -6.543 -19.272 1.00 0.00 O ATOM 666 CB GLU B 32 1.059 -4.701 -21.236 1.00 0.00 C ATOM 667 CG GLU B 32 0.008 -3.780 -21.858 1.00 0.00 C ATOM 668 CD GLU B 32 0.622 -2.911 -22.959 1.00 0.00 C ATOM 669 OE1 GLU B 32 1.628 -2.229 -22.721 1.00 0.00 O ATOM 670 OE2 GLU B 32 0.015 -2.965 -24.096 1.00 0.00 O ATOM 0 H GLU B 32 3.122 -3.952 -19.398 1.00 0.00 H new ATOM 0 HA GLU B 32 0.172 -4.095 -19.397 1.00 0.00 H new ATOM 0 HB2 GLU B 32 2.034 -4.496 -21.677 1.00 0.00 H new ATOM 0 HB3 GLU B 32 0.818 -5.739 -21.464 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -0.805 -4.377 -22.272 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -0.425 -3.143 -21.086 1.00 0.00 H new ATOM 676 N ILE B 33 0.417 -6.161 -18.115 1.00 0.00 N ATOM 677 CA ILE B 33 0.495 -7.402 -17.363 1.00 0.00 C ATOM 678 C ILE B 33 -0.566 -8.375 -17.880 1.00 0.00 C ATOM 679 O ILE B 33 -1.758 -8.184 -17.644 1.00 0.00 O ATOM 680 CB ILE B 33 0.394 -7.124 -15.861 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.651 -6.420 -15.347 1.00 0.00 C ATOM 682 CG2 ILE B 33 0.098 -8.408 -15.085 1.00 0.00 C ATOM 683 CD1 ILE B 33 1.318 -5.478 -14.189 1.00 0.00 C ATOM 0 H ILE B 33 -0.392 -5.580 -17.897 1.00 0.00 H new ATOM 0 HA ILE B 33 1.464 -7.878 -17.513 1.00 0.00 H new ATOM 0 HB ILE B 33 -0.444 -6.447 -15.695 1.00 0.00 H new ATOM 0 HG12 ILE B 33 2.379 -7.162 -15.019 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.113 -5.856 -16.157 1.00 0.00 H new ATOM 0 HG21 ILE B 33 0.031 -8.183 -14.021 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.847 -8.830 -15.427 1.00 0.00 H new ATOM 0 HG23 ILE B 33 0.899 -9.128 -15.254 1.00 0.00 H new ATOM 0 HD11 ILE B 33 2.229 -4.991 -13.843 1.00 0.00 H new ATOM 0 HD12 ILE B 33 0.609 -4.723 -14.527 1.00 0.00 H new ATOM 0 HD13 ILE B 33 0.878 -6.048 -13.371 1.00 0.00 H new ATOM 694 N LEU B 34 -0.094 -9.398 -18.579 1.00 0.00 N ATOM 695 CA LEU B 34 -0.986 -10.401 -19.132 1.00 0.00 C ATOM 696 C LEU B 34 -0.878 -11.685 -18.308 1.00 0.00 C ATOM 697 O LEU B 34 0.183 -11.990 -17.764 1.00 0.00 O ATOM 698 CB LEU B 34 -0.708 -10.602 -20.623 1.00 0.00 C ATOM 699 CG LEU B 34 0.682 -11.132 -20.980 1.00 0.00 C ATOM 700 CD1 LEU B 34 0.701 -12.663 -20.980 1.00 0.00 C ATOM 701 CD2 LEU B 34 1.166 -10.554 -22.311 1.00 0.00 C ATOM 0 H LEU B 34 0.895 -9.553 -18.774 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.021 -10.067 -19.066 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -1.452 -11.292 -21.021 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -0.853 -9.649 -21.131 1.00 0.00 H new ATOM 0 HG LEU B 34 1.381 -10.800 -20.212 1.00 0.00 H new ATOM 0 HD11 LEU B 34 1.700 -13.014 -21.237 1.00 0.00 H new ATOM 0 HD12 LEU B 34 0.430 -13.030 -19.990 1.00 0.00 H new ATOM 0 HD13 LEU B 34 -0.014 -13.036 -21.713 1.00 0.00 H new ATOM 0 HD21 LEU B 34 2.156 -10.948 -22.540 1.00 0.00 H new ATOM 0 HD22 LEU B 34 0.472 -10.834 -23.103 1.00 0.00 H new ATOM 0 HD23 LEU B 34 1.215 -9.467 -22.239 1.00 0.00 H new ATOM 712 N ALA B 35 -1.989 -12.403 -18.239 1.00 0.00 N ATOM 713 CA ALA B 35 -2.033 -13.647 -17.490 1.00 0.00 C ATOM 714 C ALA B 35 -2.352 -14.800 -18.443 1.00 0.00 C ATOM 715 O ALA B 35 -1.446 -15.451 -18.962 1.00 0.00 O ATOM 716 CB ALA B 35 -3.054 -13.527 -16.357 1.00 0.00 C ATOM 0 H ALA B 35 -2.867 -12.146 -18.690 1.00 0.00 H new ATOM 0 HA ALA B 35 -1.065 -13.854 -17.034 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -3.086 -14.461 -15.796 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -2.765 -12.713 -15.692 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -4.039 -13.321 -16.775 1.00 0.00 H new