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= -0.344 K(o=-0.34,f=-4.3!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.201 K(o=-0.2,f=-3.3!) USER MOD Single : A 21 LYS NZ :NH3+ -171:sc= 0.376 (180deg=0.343) USER MOD Single : A 23 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.33) 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 USER MOD Single : B 15 ASN : amide:sc= -0.0949 K(o=-0.095,f=-2.8) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc=-0.00587 X(o=-0.0059,f=-0.083) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS :FLIP no HD1:sc= -0.174 F(o=-0.71,f=-0.17) USER MOD Single : B 29 TYR OH : rot 160:sc= -0.504! USER MOD Single : B 30 LYS NZ :NH3+ 160:sc= -0.857 (180deg=-2.19!) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 19.887 -2.390 -18.287 1.00 0.00 N ATOM 16 CA ALA A 13 19.946 -0.982 -18.642 1.00 0.00 C ATOM 17 C ALA A 13 20.765 -0.819 -19.925 1.00 0.00 C ATOM 18 O ALA A 13 21.919 -1.239 -19.986 1.00 0.00 O ATOM 19 CB ALA A 13 20.526 -0.184 -17.474 1.00 0.00 C ATOM 0 HA ALA A 13 18.947 -0.593 -18.837 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.570 0.872 -17.741 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.892 -0.310 -16.597 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.530 -0.544 -17.251 1.00 0.00 H new ATOM 25 N LEU A 14 20.134 -0.207 -20.917 1.00 0.00 N ATOM 26 CA LEU A 14 20.790 0.017 -22.194 1.00 0.00 C ATOM 27 C LEU A 14 20.762 1.512 -22.520 1.00 0.00 C ATOM 28 O LEU A 14 19.694 2.086 -22.730 1.00 0.00 O ATOM 29 CB LEU A 14 20.165 -0.860 -23.279 1.00 0.00 C ATOM 30 CG LEU A 14 18.637 -0.835 -23.366 1.00 0.00 C ATOM 31 CD1 LEU A 14 18.169 -0.906 -24.820 1.00 0.00 C ATOM 32 CD2 LEU A 14 18.022 -1.945 -22.511 1.00 0.00 C ATOM 0 H LEU A 14 19.176 0.140 -20.862 1.00 0.00 H new ATOM 0 HA LEU A 14 21.837 -0.280 -22.142 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.569 -0.553 -24.244 1.00 0.00 H new ATOM 0 HB3 LEU A 14 20.483 -1.889 -23.114 1.00 0.00 H new ATOM 0 HG LEU A 14 18.287 0.115 -22.962 1.00 0.00 H new ATOM 0 HD11 LEU A 14 17.080 -0.887 -24.853 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.564 -0.053 -25.371 1.00 0.00 H new ATOM 0 HD13 LEU A 14 18.529 -1.829 -25.274 1.00 0.00 H new ATOM 0 HD21 LEU A 14 16.936 -1.906 -22.590 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.376 -2.914 -22.863 1.00 0.00 H new ATOM 0 HD23 LEU A 14 18.315 -1.807 -21.470 1.00 0.00 H new ATOM 43 N ASN A 15 21.949 2.100 -22.555 1.00 0.00 N ATOM 44 CA ASN A 15 22.074 3.517 -22.852 1.00 0.00 C ATOM 45 C ASN A 15 22.486 3.691 -24.316 1.00 0.00 C ATOM 46 O ASN A 15 23.662 3.896 -24.613 1.00 0.00 O ATOM 47 CB ASN A 15 23.146 4.171 -21.978 1.00 0.00 C ATOM 48 CG ASN A 15 22.820 4.003 -20.493 1.00 0.00 C ATOM 49 OD1 ASN A 15 21.954 3.236 -20.105 1.00 0.00 O ATOM 50 ND2 ASN A 15 23.559 4.760 -19.688 1.00 0.00 N ATOM 0 H ASN A 15 22.833 1.621 -22.383 1.00 0.00 H new ATOM 0 HA ASN A 15 21.112 3.990 -22.655 1.00 0.00 H new ATOM 0 HB2 ASN A 15 24.117 3.726 -22.193 1.00 0.00 H new ATOM 0 HB3 ASN A 15 23.221 5.231 -22.220 1.00 0.00 H new ATOM 0 HD21 ASN A 15 23.418 4.720 -18.679 1.00 0.00 H new ATOM 0 HD22 ASN A 15 24.267 5.381 -20.080 1.00 0.00 H new ATOM 56 N THR A 16 21.495 3.604 -25.191 1.00 0.00 N ATOM 57 CA THR A 16 21.740 3.750 -26.616 1.00 0.00 C ATOM 58 C THR A 16 21.127 5.053 -27.131 1.00 0.00 C ATOM 59 O THR A 16 19.918 5.256 -27.036 1.00 0.00 O ATOM 60 CB THR A 16 21.197 2.503 -27.318 1.00 0.00 C ATOM 61 OG1 THR A 16 22.011 2.380 -28.482 1.00 0.00 O ATOM 62 CG2 THR A 16 19.786 2.711 -27.871 1.00 0.00 C ATOM 0 H THR A 16 20.521 3.434 -24.941 1.00 0.00 H new ATOM 0 HA THR A 16 22.806 3.823 -26.830 1.00 0.00 H new ATOM 0 HB THR A 16 21.194 1.665 -26.621 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.729 1.595 -28.997 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.448 1.797 -28.359 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.108 2.958 -27.054 1.00 0.00 H new ATOM 0 HG23 THR A 16 19.795 3.526 -28.594 1.00 0.00 H new ATOM 84 N ALA A 18 20.680 9.317 -27.469 1.00 0.00 N ATOM 85 CA ALA A 18 20.320 10.342 -26.504 1.00 0.00 C ATOM 86 C ALA A 18 19.488 9.712 -25.385 1.00 0.00 C ATOM 87 O ALA A 18 19.971 9.544 -24.265 1.00 0.00 O ATOM 88 CB ALA A 18 19.578 11.475 -27.215 1.00 0.00 C ATOM 0 HA ALA A 18 21.213 10.772 -26.050 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.308 12.244 -26.491 1.00 0.00 H new ATOM 0 HB2 ALA A 18 20.222 11.908 -27.981 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.674 11.082 -27.681 1.00 0.00 H new ATOM 94 N VAL A 19 18.250 9.381 -25.725 1.00 0.00 N ATOM 95 CA VAL A 19 17.347 8.773 -24.763 1.00 0.00 C ATOM 96 C VAL A 19 17.879 7.393 -24.371 1.00 0.00 C ATOM 97 O VAL A 19 18.763 6.854 -25.033 1.00 0.00 O ATOM 98 CB VAL A 19 15.928 8.728 -25.334 1.00 0.00 C ATOM 99 CG1 VAL A 19 15.342 10.136 -25.460 1.00 0.00 C ATOM 100 CG2 VAL A 19 15.902 8.001 -26.680 1.00 0.00 C ATOM 0 H VAL A 19 17.852 9.523 -26.653 1.00 0.00 H new ATOM 0 HA VAL A 19 17.298 9.372 -23.853 1.00 0.00 H new ATOM 0 HB VAL A 19 15.304 8.167 -24.638 1.00 0.00 H new ATOM 0 HG11 VAL A 19 14.333 10.075 -25.868 1.00 0.00 H new ATOM 0 HG12 VAL A 19 15.308 10.605 -24.477 1.00 0.00 H new ATOM 0 HG13 VAL A 19 15.967 10.732 -26.125 1.00 0.00 H new ATOM 0 HG21 VAL A 19 14.882 7.983 -27.064 1.00 0.00 H new ATOM 0 HG22 VAL A 19 16.547 8.522 -27.387 1.00 0.00 H new ATOM 0 HG23 VAL A 19 16.258 6.979 -26.549 1.00 0.00 H new ATOM 110 N GLN A 20 17.317 6.861 -23.296 1.00 0.00 N ATOM 111 CA GLN A 20 17.722 5.554 -22.808 1.00 0.00 C ATOM 112 C GLN A 20 16.493 4.691 -22.515 1.00 0.00 C ATOM 113 O GLN A 20 15.379 5.204 -22.421 1.00 0.00 O ATOM 114 CB GLN A 20 18.609 5.683 -21.568 1.00 0.00 C ATOM 115 CG GLN A 20 17.900 6.471 -20.466 1.00 0.00 C ATOM 116 CD GLN A 20 17.336 5.533 -19.397 1.00 0.00 C ATOM 117 OE1 GLN A 20 17.319 4.322 -19.544 1.00 0.00 O ATOM 118 NE2 GLN A 20 16.876 6.158 -18.316 1.00 0.00 N ATOM 0 H GLN A 20 16.584 7.312 -22.749 1.00 0.00 H new ATOM 0 HA GLN A 20 18.308 5.064 -23.585 1.00 0.00 H new ATOM 0 HB2 GLN A 20 18.871 4.691 -21.199 1.00 0.00 H new ATOM 0 HB3 GLN A 20 19.541 6.181 -21.834 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.598 7.172 -20.008 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.093 7.062 -20.899 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.921 7.175 -18.257 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.479 5.620 -17.546 1.00 0.00 H new ATOM 125 N LYS A 21 16.738 3.395 -22.381 1.00 0.00 N ATOM 126 CA LYS A 21 15.664 2.457 -22.101 1.00 0.00 C ATOM 127 C LYS A 21 15.892 1.824 -20.727 1.00 0.00 C ATOM 128 O LYS A 21 17.027 1.534 -20.352 1.00 0.00 O ATOM 129 CB LYS A 21 15.537 1.436 -23.235 1.00 0.00 C ATOM 130 CG LYS A 21 14.227 0.654 -23.122 1.00 0.00 C ATOM 131 CD LYS A 21 13.929 -0.105 -24.416 1.00 0.00 C ATOM 132 CE LYS A 21 13.961 -1.618 -24.184 1.00 0.00 C ATOM 133 NZ LYS A 21 13.221 -2.322 -25.255 1.00 0.00 N ATOM 0 H LYS A 21 17.663 2.973 -22.461 1.00 0.00 H new ATOM 0 HA LYS A 21 14.706 2.975 -22.059 1.00 0.00 H new ATOM 0 HB2 LYS A 21 15.578 1.948 -24.197 1.00 0.00 H new ATOM 0 HB3 LYS A 21 16.381 0.746 -23.205 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.289 -0.048 -22.290 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.408 1.339 -22.901 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.950 0.188 -24.796 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.661 0.165 -25.177 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.994 -1.966 -24.158 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.521 -1.853 -23.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.121 -3.327 -25.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.278 -1.896 -25.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.743 -2.238 -26.151 1.00 0.00 H new ATOM 142 N TRP A 22 14.793 1.629 -20.012 1.00 0.00 N ATOM 143 CA TRP A 22 14.858 1.036 -18.687 1.00 0.00 C ATOM 144 C TRP A 22 13.909 -0.163 -18.659 1.00 0.00 C ATOM 145 O TRP A 22 12.695 -0.002 -18.773 1.00 0.00 O ATOM 146 CB TRP A 22 14.543 2.073 -17.607 1.00 0.00 C ATOM 147 CG TRP A 22 13.720 1.525 -16.439 1.00 0.00 C ATOM 148 CD1 TRP A 22 12.386 1.458 -16.330 1.00 0.00 C ATOM 149 CD2 TRP A 22 14.234 0.966 -15.213 1.00 0.00 C ATOM 150 NE1 TRP A 22 12.004 0.899 -15.128 1.00 0.00 N ATOM 151 CE2 TRP A 22 13.164 0.590 -14.427 1.00 0.00 C ATOM 152 CE3 TRP A 22 15.560 0.784 -14.781 1.00 0.00 C ATOM 153 CZ2 TRP A 22 13.309 0.009 -13.161 1.00 0.00 C ATOM 154 CZ3 TRP A 22 15.688 0.201 -13.515 1.00 0.00 C ATOM 155 CH2 TRP A 22 14.620 -0.183 -12.711 1.00 0.00 C ATOM 0 H TRP A 22 13.853 1.871 -20.325 1.00 0.00 H new ATOM 0 HA TRP A 22 15.867 0.686 -18.470 1.00 0.00 H new ATOM 0 HB2 TRP A 22 15.479 2.476 -17.221 1.00 0.00 H new ATOM 0 HB3 TRP A 22 14.002 2.903 -18.061 1.00 0.00 H new ATOM 0 HD1 TRP A 22 11.696 1.799 -17.088 1.00 0.00 H new ATOM 0 HE1 TRP A 22 11.047 0.741 -14.812 1.00 0.00 H new ATOM 0 HE3 TRP A 22 16.412 1.071 -15.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.455 -0.276 -12.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 16.686 0.038 -13.136 1.00 0.00 H new ATOM 0 HH2 TRP A 22 14.802 -0.627 -11.744 1.00 0.00 H new ATOM 165 N HIS A 23 14.498 -1.340 -18.506 1.00 0.00 N ATOM 166 CA HIS A 23 13.721 -2.567 -18.462 1.00 0.00 C ATOM 167 C HIS A 23 13.372 -2.901 -17.010 1.00 0.00 C ATOM 168 O HIS A 23 14.120 -2.562 -16.094 1.00 0.00 O ATOM 169 CB HIS A 23 14.459 -3.704 -19.171 1.00 0.00 C ATOM 170 CG HIS A 23 13.612 -4.455 -20.172 1.00 0.00 C ATOM 171 ND1 HIS A 23 12.878 -3.821 -21.158 1.00 0.00 N ATOM 172 CD2 HIS A 23 13.393 -5.792 -20.328 1.00 0.00 C ATOM 173 CE1 HIS A 23 12.248 -4.745 -21.869 1.00 0.00 C ATOM 174 NE2 HIS A 23 12.568 -5.966 -21.353 1.00 0.00 N ATOM 0 H HIS A 23 15.505 -1.470 -18.411 1.00 0.00 H new ATOM 0 HA HIS A 23 12.784 -2.428 -19.002 1.00 0.00 H new ATOM 0 HB2 HIS A 23 15.331 -3.295 -19.682 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.828 -4.406 -18.423 1.00 0.00 H new ATOM 0 HD2 HIS A 23 13.819 -6.577 -19.720 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.595 -4.563 -22.710 1.00 0.00 H new ATOM 0 HE2 HIS A 23 12.229 -6.864 -21.698 1.00 0.00 H new ATOM 181 N PHE A 24 12.236 -3.562 -16.845 1.00 0.00 N ATOM 182 CA PHE A 24 11.778 -3.946 -15.521 1.00 0.00 C ATOM 183 C PHE A 24 10.665 -4.991 -15.606 1.00 0.00 C ATOM 184 O PHE A 24 9.498 -4.682 -15.369 1.00 0.00 O ATOM 185 CB PHE A 24 11.226 -2.683 -14.855 1.00 0.00 C ATOM 186 CG PHE A 24 10.377 -2.956 -13.612 1.00 0.00 C ATOM 187 CD1 PHE A 24 10.971 -3.353 -12.456 1.00 0.00 C ATOM 188 CD2 PHE A 24 9.026 -2.802 -13.664 1.00 0.00 C ATOM 189 CE1 PHE A 24 10.182 -3.606 -11.302 1.00 0.00 C ATOM 190 CE2 PHE A 24 8.237 -3.055 -12.510 1.00 0.00 C ATOM 191 CZ PHE A 24 8.832 -3.452 -11.353 1.00 0.00 C ATOM 0 H PHE A 24 11.619 -3.842 -17.607 1.00 0.00 H new ATOM 0 HA PHE A 24 12.602 -4.379 -14.954 1.00 0.00 H new ATOM 0 HB2 PHE A 24 12.059 -2.037 -14.579 1.00 0.00 H new ATOM 0 HB3 PHE A 24 10.624 -2.135 -15.580 1.00 0.00 H new ATOM 0 HD1 PHE A 24 12.043 -3.476 -12.415 1.00 0.00 H new ATOM 0 HD2 PHE A 24 8.553 -2.487 -14.583 1.00 0.00 H new ATOM 0 HE1 PHE A 24 10.655 -3.921 -10.383 1.00 0.00 H new ATOM 0 HE2 PHE A 24 7.165 -2.932 -12.551 1.00 0.00 H new ATOM 0 HZ PHE A 24 8.233 -3.645 -10.476 1.00 0.00 H new ATOM 200 N VAL A 25 11.065 -6.208 -15.946 1.00 0.00 N ATOM 201 CA VAL A 25 10.115 -7.301 -16.066 1.00 0.00 C ATOM 202 C VAL A 25 10.371 -8.317 -14.950 1.00 0.00 C ATOM 203 O VAL A 25 11.304 -9.115 -15.034 1.00 0.00 O ATOM 204 CB VAL A 25 10.199 -7.916 -17.465 1.00 0.00 C ATOM 205 CG1 VAL A 25 9.931 -6.863 -18.542 1.00 0.00 C ATOM 206 CG2 VAL A 25 11.551 -8.596 -17.685 1.00 0.00 C ATOM 0 H VAL A 25 12.034 -6.461 -16.142 1.00 0.00 H new ATOM 0 HA VAL A 25 9.095 -6.936 -15.947 1.00 0.00 H new ATOM 0 HB VAL A 25 9.425 -8.680 -17.543 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.997 -7.325 -19.527 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.934 -6.446 -18.403 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.672 -6.067 -18.465 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.584 -9.025 -18.687 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.349 -7.862 -17.578 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.685 -9.387 -16.947 1.00 0.00 H new ATOM 216 N LEU A 26 9.525 -8.255 -13.932 1.00 0.00 N ATOM 217 CA LEU A 26 9.648 -9.159 -12.802 1.00 0.00 C ATOM 218 C LEU A 26 8.355 -9.964 -12.655 1.00 0.00 C ATOM 219 O LEU A 26 7.271 -9.465 -12.956 1.00 0.00 O ATOM 220 CB LEU A 26 10.039 -8.389 -11.539 1.00 0.00 C ATOM 221 CG LEU A 26 9.123 -7.226 -11.152 1.00 0.00 C ATOM 222 CD1 LEU A 26 7.793 -7.738 -10.594 1.00 0.00 C ATOM 223 CD2 LEU A 26 9.825 -6.276 -10.179 1.00 0.00 C ATOM 0 H LEU A 26 8.752 -7.593 -13.867 1.00 0.00 H new ATOM 0 HA LEU A 26 10.452 -9.874 -12.973 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.074 -9.091 -10.706 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.049 -8.001 -11.672 1.00 0.00 H new ATOM 0 HG LEU A 26 8.896 -6.655 -12.052 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.161 -6.891 -10.327 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.290 -8.342 -11.349 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.980 -8.345 -9.708 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.152 -5.458 -9.920 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.101 -6.819 -9.275 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.723 -5.873 -10.648 1.00 0.00 H new ATOM 248 N GLY A 28 5.923 -11.896 -13.906 1.00 0.00 N ATOM 249 CA GLY A 28 5.344 -12.278 -15.182 1.00 0.00 C ATOM 250 C GLY A 28 4.720 -11.070 -15.885 1.00 0.00 C ATOM 251 O GLY A 28 3.731 -11.208 -16.604 1.00 0.00 O ATOM 0 HA2 GLY A 28 6.113 -12.716 -15.818 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.585 -13.045 -15.026 1.00 0.00 H new ATOM 255 N TYR A 29 5.322 -9.914 -15.651 1.00 0.00 N ATOM 256 CA TYR A 29 4.838 -8.683 -16.252 1.00 0.00 C ATOM 257 C TYR A 29 5.858 -8.118 -17.243 1.00 0.00 C ATOM 258 O TYR A 29 7.023 -8.513 -17.233 1.00 0.00 O ATOM 259 CB TYR A 29 4.661 -7.692 -15.100 1.00 0.00 C ATOM 260 CG TYR A 29 3.388 -7.910 -14.281 1.00 0.00 C ATOM 261 CD1 TYR A 29 3.144 -9.136 -13.697 1.00 0.00 C ATOM 262 CD2 TYR A 29 2.481 -6.880 -14.127 1.00 0.00 C ATOM 263 CE1 TYR A 29 1.946 -9.341 -12.926 1.00 0.00 C ATOM 264 CE2 TYR A 29 1.283 -7.085 -13.356 1.00 0.00 C ATOM 265 CZ TYR A 29 1.073 -8.306 -12.794 1.00 0.00 C ATOM 266 OH TYR A 29 -0.059 -8.500 -12.066 1.00 0.00 O ATOM 0 H TYR A 29 6.141 -9.803 -15.053 1.00 0.00 H new ATOM 0 HA TYR A 29 3.911 -8.861 -16.797 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.524 -7.763 -14.437 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.652 -6.680 -15.504 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.852 -9.942 -13.818 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.671 -5.921 -14.585 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.745 -10.295 -12.462 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.567 -6.287 -13.227 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.587 -7.675 -12.057 1.00 0.00 H new ATOM 275 N LYS A 30 5.383 -7.203 -18.075 1.00 0.00 N ATOM 276 CA LYS A 30 6.239 -6.580 -19.070 1.00 0.00 C ATOM 277 C LYS A 30 6.030 -5.065 -19.039 1.00 0.00 C ATOM 278 O LYS A 30 4.957 -4.575 -19.391 1.00 0.00 O ATOM 279 CB LYS A 30 6.004 -7.206 -20.446 1.00 0.00 C ATOM 280 CG LYS A 30 7.119 -8.192 -20.798 1.00 0.00 C ATOM 281 CD LYS A 30 6.759 -9.007 -22.042 1.00 0.00 C ATOM 282 CE LYS A 30 7.780 -10.120 -22.283 1.00 0.00 C ATOM 283 NZ LYS A 30 8.584 -9.834 -23.492 1.00 0.00 N ATOM 0 H LYS A 30 4.416 -6.878 -18.080 1.00 0.00 H new ATOM 0 HA LYS A 30 7.288 -6.762 -18.838 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.043 -7.720 -20.456 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.955 -6.422 -21.202 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.048 -7.649 -20.971 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.294 -8.863 -19.957 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.766 -9.440 -21.923 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.719 -8.351 -22.912 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.435 -10.214 -21.417 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.266 -11.074 -22.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.272 -10.600 -23.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.956 -9.767 -24.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.090 -8.934 -23.368 1.00 0.00 H new ATOM 292 N CYS A 31 7.071 -4.365 -18.616 1.00 0.00 N ATOM 293 CA CYS A 31 7.016 -2.914 -18.535 1.00 0.00 C ATOM 294 C CYS A 31 8.239 -2.346 -19.257 1.00 0.00 C ATOM 295 O CYS A 31 9.373 -2.702 -18.941 1.00 0.00 O ATOM 296 CB CYS A 31 6.932 -2.432 -17.086 1.00 0.00 C ATOM 297 SG CYS A 31 5.628 -3.233 -16.083 1.00 0.00 S ATOM 0 H CYS A 31 7.959 -4.775 -18.325 1.00 0.00 H new ATOM 0 HA CYS A 31 6.110 -2.553 -19.021 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.896 -2.602 -16.605 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.761 -1.356 -17.086 1.00 0.00 H new ATOM 301 N GLU A 32 7.968 -1.470 -20.214 1.00 0.00 N ATOM 302 CA GLU A 32 9.032 -0.848 -20.983 1.00 0.00 C ATOM 303 C GLU A 32 8.745 0.643 -21.176 1.00 0.00 C ATOM 304 O GLU A 32 7.759 1.012 -21.811 1.00 0.00 O ATOM 305 CB GLU A 32 9.217 -1.550 -22.330 1.00 0.00 C ATOM 306 CG GLU A 32 10.317 -0.875 -23.153 1.00 0.00 C ATOM 307 CD GLU A 32 9.829 -0.563 -24.569 1.00 0.00 C ATOM 308 OE1 GLU A 32 10.390 -1.078 -25.546 1.00 0.00 O ATOM 309 OE2 GLU A 32 8.825 0.246 -24.634 1.00 0.00 O ATOM 0 H GLU A 32 7.026 -1.176 -20.474 1.00 0.00 H new ATOM 0 HA GLU A 32 9.964 -0.950 -20.427 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.471 -2.597 -22.167 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.279 -1.532 -22.885 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.631 0.046 -22.661 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.191 -1.525 -23.201 1.00 0.00 H new ATOM 315 N ILE A 33 9.627 1.459 -20.617 1.00 0.00 N ATOM 316 CA ILE A 33 9.481 2.902 -20.720 1.00 0.00 C ATOM 317 C ILE A 33 10.555 3.452 -21.660 1.00 0.00 C ATOM 318 O ILE A 33 11.620 2.855 -21.810 1.00 0.00 O ATOM 319 CB ILE A 33 9.493 3.541 -19.330 1.00 0.00 C ATOM 320 CG1 ILE A 33 9.018 4.994 -19.392 1.00 0.00 C ATOM 321 CG2 ILE A 33 10.874 3.418 -18.682 1.00 0.00 C ATOM 322 CD1 ILE A 33 9.139 5.669 -18.024 1.00 0.00 C ATOM 0 H ILE A 33 10.445 1.149 -20.092 1.00 0.00 H new ATOM 0 HA ILE A 33 8.515 3.158 -21.155 1.00 0.00 H new ATOM 0 HB ILE A 33 8.791 2.998 -18.698 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.609 5.543 -20.126 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.982 5.028 -19.728 1.00 0.00 H new ATOM 0 HG21 ILE A 33 10.855 3.880 -17.695 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.138 2.365 -18.585 1.00 0.00 H new ATOM 0 HG23 ILE A 33 11.614 3.921 -19.304 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.795 6.701 -18.096 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.528 5.132 -17.298 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.180 5.655 -17.702 1.00 0.00 H new ATOM 333 N LEU A 34 10.238 4.584 -22.270 1.00 0.00 N ATOM 334 CA LEU A 34 11.162 5.222 -23.192 1.00 0.00 C ATOM 335 C LEU A 34 11.446 6.650 -22.717 1.00 0.00 C ATOM 336 O LEU A 34 10.864 7.604 -23.228 1.00 0.00 O ATOM 337 CB LEU A 34 10.630 5.146 -24.624 1.00 0.00 C ATOM 338 CG LEU A 34 11.243 4.060 -25.510 1.00 0.00 C ATOM 339 CD1 LEU A 34 12.756 4.251 -25.643 1.00 0.00 C ATOM 340 CD2 LEU A 34 10.884 2.665 -24.996 1.00 0.00 C ATOM 0 H LEU A 34 9.354 5.076 -22.144 1.00 0.00 H new ATOM 0 HA LEU A 34 12.115 4.693 -23.202 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.552 4.988 -24.582 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.792 6.112 -25.102 1.00 0.00 H new ATOM 0 HG LEU A 34 10.817 4.153 -26.509 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.167 3.466 -26.278 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.962 5.224 -26.089 1.00 0.00 H new ATOM 0 HD13 LEU A 34 13.217 4.199 -24.657 1.00 0.00 H new ATOM 0 HD21 LEU A 34 11.332 1.912 -25.644 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.263 2.543 -23.981 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.801 2.545 -24.996 1.00 0.00 H new ATOM 351 N ALA A 35 12.340 6.748 -21.744 1.00 0.00 N ATOM 352 CA ALA A 35 12.708 8.043 -21.195 1.00 0.00 C ATOM 353 C ALA A 35 14.143 8.377 -21.607 1.00 0.00 C ATOM 354 O ALA A 35 14.408 9.464 -22.120 1.00 0.00 O ATOM 355 CB ALA A 35 12.528 8.022 -19.676 1.00 0.00 C ATOM 0 H ALA A 35 12.820 5.953 -21.322 1.00 0.00 H new ATOM 0 HA ALA A 35 12.061 8.826 -21.590 1.00 0.00 H new ATOM 0 HB1 ALA A 35 12.804 8.993 -19.263 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.486 7.808 -19.436 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.165 7.250 -19.245 1.00 0.00 H new ATOM 362 N THR B 12 -8.364 -1.427 -15.378 1.00 0.00 N ATOM 363 CA THR B 12 -8.643 -1.875 -14.024 1.00 0.00 C ATOM 364 C THR B 12 -7.993 -3.237 -13.769 1.00 0.00 C ATOM 365 O THR B 12 -7.849 -4.042 -14.688 1.00 0.00 O ATOM 366 CB THR B 12 -10.161 -1.880 -13.831 1.00 0.00 C ATOM 367 OG1 THR B 12 -10.332 -2.064 -12.429 1.00 0.00 O ATOM 368 CG2 THR B 12 -10.826 -3.111 -14.452 1.00 0.00 C ATOM 0 HA THR B 12 -8.210 -1.200 -13.286 1.00 0.00 H new ATOM 0 HB THR B 12 -10.586 -0.977 -14.270 1.00 0.00 H new ATOM 0 HG1 THR B 12 -11.288 -2.078 -12.215 1.00 0.00 H new ATOM 0 HG21 THR B 12 -11.902 -3.065 -14.287 1.00 0.00 H new ATOM 0 HG22 THR B 12 -10.624 -3.132 -15.523 1.00 0.00 H new ATOM 0 HG23 THR B 12 -10.426 -4.013 -13.989 1.00 0.00 H new ATOM 376 N ALA B 13 -7.619 -3.452 -12.516 1.00 0.00 N ATOM 377 CA ALA B 13 -6.988 -4.702 -12.129 1.00 0.00 C ATOM 378 C ALA B 13 -8.056 -5.672 -11.623 1.00 0.00 C ATOM 379 O ALA B 13 -8.115 -5.970 -10.431 1.00 0.00 O ATOM 380 CB ALA B 13 -5.908 -4.425 -11.080 1.00 0.00 C ATOM 0 H ALA B 13 -7.741 -2.782 -11.757 1.00 0.00 H new ATOM 0 HA ALA B 13 -6.500 -5.167 -12.986 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -5.434 -5.363 -10.789 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -5.158 -3.754 -11.498 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -6.362 -3.961 -10.204 1.00 0.00 H new ATOM 386 N LEU B 14 -8.875 -6.138 -12.554 1.00 0.00 N ATOM 387 CA LEU B 14 -9.939 -7.069 -12.218 1.00 0.00 C ATOM 388 C LEU B 14 -9.668 -8.414 -12.897 1.00 0.00 C ATOM 389 O LEU B 14 -9.523 -8.480 -14.116 1.00 0.00 O ATOM 390 CB LEU B 14 -11.304 -6.471 -12.563 1.00 0.00 C ATOM 391 CG LEU B 14 -12.100 -5.896 -11.389 1.00 0.00 C ATOM 392 CD1 LEU B 14 -12.811 -7.006 -10.614 1.00 0.00 C ATOM 393 CD2 LEU B 14 -11.206 -5.047 -10.483 1.00 0.00 C ATOM 0 H LEU B 14 -8.823 -5.888 -13.542 1.00 0.00 H new ATOM 0 HA LEU B 14 -9.959 -7.252 -11.144 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -11.157 -5.680 -13.299 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.907 -7.243 -13.041 1.00 0.00 H new ATOM 0 HG LEU B 14 -12.871 -5.237 -11.789 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -13.369 -6.571 -9.785 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -13.498 -7.531 -11.278 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -12.074 -7.708 -10.226 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -11.797 -4.651 -9.657 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -10.398 -5.663 -10.088 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -10.785 -4.221 -11.057 1.00 0.00 H new ATOM 404 N ASN B 15 -9.609 -9.452 -12.076 1.00 0.00 N ATOM 405 CA ASN B 15 -9.358 -10.792 -12.582 1.00 0.00 C ATOM 406 C ASN B 15 -10.616 -11.314 -13.278 1.00 0.00 C ATOM 407 O ASN B 15 -11.650 -11.503 -12.638 1.00 0.00 O ATOM 408 CB ASN B 15 -9.013 -11.755 -11.445 1.00 0.00 C ATOM 409 CG ASN B 15 -8.425 -13.058 -11.989 1.00 0.00 C ATOM 410 OD1 ASN B 15 -8.411 -13.312 -13.182 1.00 0.00 O ATOM 411 ND2 ASN B 15 -7.943 -13.868 -11.050 1.00 0.00 N ATOM 0 H ASN B 15 -9.730 -9.393 -11.065 1.00 0.00 H new ATOM 0 HA ASN B 15 -8.519 -10.738 -13.276 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -8.299 -11.284 -10.769 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -9.909 -11.971 -10.863 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -7.530 -14.763 -11.312 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -7.986 -13.594 -10.069 1.00 0.00 H new ATOM 417 N THR B 16 -10.488 -11.531 -14.578 1.00 0.00 N ATOM 418 CA THR B 16 -11.603 -12.027 -15.368 1.00 0.00 C ATOM 419 C THR B 16 -11.396 -13.503 -15.712 1.00 0.00 C ATOM 420 O THR B 16 -10.718 -13.829 -16.685 1.00 0.00 O ATOM 421 CB THR B 16 -11.747 -11.130 -16.599 1.00 0.00 C ATOM 422 OG1 THR B 16 -12.220 -9.893 -16.073 1.00 0.00 O ATOM 423 CG2 THR B 16 -12.869 -11.592 -17.531 1.00 0.00 C ATOM 0 H THR B 16 -9.629 -11.373 -15.105 1.00 0.00 H new ATOM 0 HA THR B 16 -12.536 -11.984 -14.807 1.00 0.00 H new ATOM 0 HB THR B 16 -10.805 -11.110 -17.147 1.00 0.00 H new ATOM 0 HG1 THR B 16 -12.340 -9.251 -16.804 1.00 0.00 H new ATOM 0 HG21 THR B 16 -12.929 -10.922 -18.388 1.00 0.00 H new ATOM 0 HG22 THR B 16 -12.661 -12.605 -17.876 1.00 0.00 H new ATOM 0 HG23 THR B 16 -13.817 -11.579 -16.993 1.00 0.00 H new ATOM 445 N ALA B 18 -9.874 -17.016 -15.586 1.00 0.00 N ATOM 446 CA ALA B 18 -8.552 -17.562 -15.326 1.00 0.00 C ATOM 447 C ALA B 18 -7.499 -16.489 -15.606 1.00 0.00 C ATOM 448 O ALA B 18 -6.755 -16.095 -14.709 1.00 0.00 O ATOM 449 CB ALA B 18 -8.344 -18.819 -16.172 1.00 0.00 C ATOM 0 HA ALA B 18 -8.455 -17.854 -14.280 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -7.353 -19.229 -15.977 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -9.100 -19.560 -15.914 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -8.431 -18.565 -17.228 1.00 0.00 H new ATOM 455 N VAL B 19 -7.466 -16.047 -16.855 1.00 0.00 N ATOM 456 CA VAL B 19 -6.516 -15.028 -17.264 1.00 0.00 C ATOM 457 C VAL B 19 -7.029 -13.654 -16.830 1.00 0.00 C ATOM 458 O VAL B 19 -8.236 -13.419 -16.796 1.00 0.00 O ATOM 459 CB VAL B 19 -6.262 -15.123 -18.770 1.00 0.00 C ATOM 460 CG1 VAL B 19 -5.646 -16.474 -19.138 1.00 0.00 C ATOM 461 CG2 VAL B 19 -7.549 -14.874 -19.558 1.00 0.00 C ATOM 0 H VAL B 19 -8.083 -16.377 -17.597 1.00 0.00 H new ATOM 0 HA VAL B 19 -5.554 -15.185 -16.775 1.00 0.00 H new ATOM 0 HB VAL B 19 -5.548 -14.345 -19.040 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -5.476 -16.515 -20.214 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -4.697 -16.596 -18.615 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -6.326 -17.275 -18.847 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -7.342 -14.947 -20.626 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -8.295 -15.619 -19.281 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -7.929 -13.878 -19.329 1.00 0.00 H new ATOM 471 N GLN B 20 -6.086 -12.780 -16.507 1.00 0.00 N ATOM 472 CA GLN B 20 -6.428 -11.435 -16.076 1.00 0.00 C ATOM 473 C GLN B 20 -5.846 -10.403 -17.044 1.00 0.00 C ATOM 474 O GLN B 20 -4.943 -10.715 -17.819 1.00 0.00 O ATOM 475 CB GLN B 20 -5.947 -11.178 -14.646 1.00 0.00 C ATOM 476 CG GLN B 20 -4.455 -10.841 -14.622 1.00 0.00 C ATOM 477 CD GLN B 20 -3.745 -11.573 -13.482 1.00 0.00 C ATOM 478 OE1 GLN B 20 -4.230 -11.657 -12.366 1.00 0.00 O ATOM 479 NE2 GLN B 20 -2.571 -12.098 -13.823 1.00 0.00 N ATOM 0 H GLN B 20 -5.086 -12.977 -16.535 1.00 0.00 H new ATOM 0 HA GLN B 20 -7.514 -11.338 -16.082 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -6.516 -10.357 -14.209 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -6.135 -12.059 -14.032 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -4.001 -11.116 -15.574 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -4.324 -9.765 -14.506 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -2.222 -11.991 -14.776 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -2.020 -12.607 -13.132 1.00 0.00 H new ATOM 486 N LYS B 21 -6.386 -9.196 -16.967 1.00 0.00 N ATOM 487 CA LYS B 21 -5.931 -8.117 -17.827 1.00 0.00 C ATOM 488 C LYS B 21 -5.698 -6.862 -16.983 1.00 0.00 C ATOM 489 O LYS B 21 -6.645 -6.278 -16.458 1.00 0.00 O ATOM 490 CB LYS B 21 -6.908 -7.907 -18.985 1.00 0.00 C ATOM 491 CG LYS B 21 -6.176 -7.911 -20.328 1.00 0.00 C ATOM 492 CD LYS B 21 -7.138 -8.219 -21.477 1.00 0.00 C ATOM 493 CE LYS B 21 -6.668 -7.563 -22.777 1.00 0.00 C ATOM 494 NZ LYS B 21 -7.822 -7.278 -23.660 1.00 0.00 N ATOM 0 H LYS B 21 -7.134 -8.941 -16.322 1.00 0.00 H new ATOM 0 HA LYS B 21 -4.977 -8.373 -18.288 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -7.663 -8.693 -18.976 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -7.433 -6.960 -18.856 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -5.706 -6.941 -20.493 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -5.378 -8.653 -20.309 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -7.211 -9.298 -21.616 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -8.137 -7.862 -21.226 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -6.137 -6.638 -22.553 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -5.964 -8.219 -23.289 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -7.486 -6.833 -24.538 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -8.312 -8.166 -23.888 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -8.479 -6.634 -23.175 1.00 0.00 H new ATOM 503 N TRP B 22 -4.432 -6.484 -16.879 1.00 0.00 N ATOM 504 CA TRP B 22 -4.064 -5.309 -16.107 1.00 0.00 C ATOM 505 C TRP B 22 -3.227 -4.397 -17.007 1.00 0.00 C ATOM 506 O TRP B 22 -2.012 -4.557 -17.101 1.00 0.00 O ATOM 507 CB TRP B 22 -3.339 -5.704 -14.819 1.00 0.00 C ATOM 508 CG TRP B 22 -2.481 -4.588 -14.220 1.00 0.00 C ATOM 509 CD1 TRP B 22 -1.145 -4.484 -14.221 1.00 0.00 C ATOM 510 CD2 TRP B 22 -2.957 -3.414 -13.528 1.00 0.00 C ATOM 511 NE1 TRP B 22 -0.727 -3.334 -13.583 1.00 0.00 N ATOM 512 CE2 TRP B 22 -1.864 -2.663 -13.149 1.00 0.00 C ATOM 513 CE3 TRP B 22 -4.268 -3.001 -13.233 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -1.969 -1.453 -12.453 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -4.357 -1.790 -12.538 1.00 0.00 C ATOM 516 CH2 TRP B 22 -3.266 -1.021 -12.148 1.00 0.00 C ATOM 0 H TRP B 22 -3.649 -6.970 -17.316 1.00 0.00 H new ATOM 0 HA TRP B 22 -4.952 -4.764 -15.786 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -4.077 -6.017 -14.080 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -2.705 -6.567 -15.021 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -0.479 -5.209 -14.665 1.00 0.00 H new ATOM 0 HE1 TRP B 22 0.239 -3.032 -13.454 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -5.138 -3.573 -13.520 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -1.097 -0.883 -12.167 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -5.343 -1.427 -12.287 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -3.418 -0.095 -11.613 1.00 0.00 H new ATOM 526 N HIS B 23 -3.913 -3.459 -17.645 1.00 0.00 N ATOM 527 CA HIS B 23 -3.248 -2.521 -18.534 1.00 0.00 C ATOM 528 C HIS B 23 -3.171 -1.148 -17.865 1.00 0.00 C ATOM 529 O HIS B 23 -4.177 -0.447 -17.759 1.00 0.00 O ATOM 530 CB HIS B 23 -3.943 -2.479 -19.897 1.00 0.00 C ATOM 531 CG HIS B 23 -3.210 -1.662 -20.935 1.00 0.00 C ATOM 532 ND1 HIS B 23 -2.221 -0.733 -20.802 1.00 0.00 N flip ATOM 533 CD2 HIS B 23 -3.475 -1.760 -22.289 1.00 0.00 C flip ATOM 534 CE1 HIS B 23 -1.898 -0.289 -22.010 1.00 0.00 C flip ATOM 535 NE2 HIS B 23 -2.675 -0.924 -22.933 1.00 0.00 N flip ATOM 0 H HIS B 23 -4.921 -3.329 -17.564 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.227 -2.853 -18.722 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -4.058 -3.498 -20.266 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -4.946 -2.071 -19.770 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -4.210 -2.408 -22.744 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -1.144 0.453 -22.226 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -2.645 -0.780 -23.942 1.00 0.00 H new ATOM 542 N PHE B 24 -1.968 -0.803 -17.431 1.00 0.00 N ATOM 543 CA PHE B 24 -1.746 0.475 -16.776 1.00 0.00 C ATOM 544 C PHE B 24 -0.749 1.329 -17.562 1.00 0.00 C ATOM 545 O PHE B 24 0.443 1.027 -17.593 1.00 0.00 O ATOM 546 CB PHE B 24 -1.164 0.173 -15.394 1.00 0.00 C ATOM 547 CG PHE B 24 -1.512 1.216 -14.331 1.00 0.00 C ATOM 548 CD1 PHE B 24 -2.782 1.694 -14.237 1.00 0.00 C ATOM 549 CD2 PHE B 24 -0.552 1.666 -13.478 1.00 0.00 C ATOM 550 CE1 PHE B 24 -3.106 2.662 -13.249 1.00 0.00 C ATOM 551 CE2 PHE B 24 -0.875 2.634 -12.491 1.00 0.00 C ATOM 552 CZ PHE B 24 -2.145 3.112 -12.398 1.00 0.00 C ATOM 0 H PHE B 24 -1.136 -1.387 -17.520 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.683 1.028 -16.711 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.525 -0.801 -15.064 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.079 0.100 -15.476 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.544 1.337 -14.914 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.456 1.286 -13.552 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.115 3.040 -13.174 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.113 2.991 -11.814 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.391 3.849 -11.648 1.00 0.00 H new ATOM 561 N VAL B 25 -1.273 2.379 -18.177 1.00 0.00 N ATOM 562 CA VAL B 25 -0.444 3.279 -18.960 1.00 0.00 C ATOM 563 C VAL B 25 -0.613 4.707 -18.437 1.00 0.00 C ATOM 564 O VAL B 25 -1.171 5.560 -19.124 1.00 0.00 O ATOM 565 CB VAL B 25 -0.783 3.142 -20.446 1.00 0.00 C ATOM 566 CG1 VAL B 25 -2.263 3.432 -20.699 1.00 0.00 C ATOM 567 CG2 VAL B 25 0.107 4.050 -21.296 1.00 0.00 C ATOM 0 H VAL B 25 -2.262 2.627 -18.149 1.00 0.00 H new ATOM 0 HA VAL B 25 0.609 3.017 -18.855 1.00 0.00 H new ATOM 0 HB VAL B 25 -0.589 2.111 -20.741 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -2.478 3.328 -21.763 1.00 0.00 H new ATOM 0 HG12 VAL B 25 -2.874 2.727 -20.135 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -2.494 4.448 -20.380 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -0.154 3.934 -22.348 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -0.042 5.088 -20.998 1.00 0.00 H new ATOM 0 HG23 VAL B 25 1.152 3.776 -21.149 1.00 0.00 H new ATOM 577 N LEU B 26 -0.120 4.920 -17.226 1.00 0.00 N ATOM 578 CA LEU B 26 -0.210 6.231 -16.603 1.00 0.00 C ATOM 579 C LEU B 26 1.167 6.897 -16.627 1.00 0.00 C ATOM 580 O LEU B 26 2.191 6.215 -16.639 1.00 0.00 O ATOM 581 CB LEU B 26 -0.813 6.116 -15.201 1.00 0.00 C ATOM 582 CG LEU B 26 0.164 5.763 -14.077 1.00 0.00 C ATOM 583 CD1 LEU B 26 0.885 4.447 -14.371 1.00 0.00 C ATOM 584 CD2 LEU B 26 1.144 6.909 -13.821 1.00 0.00 C ATOM 0 H LEU B 26 0.342 4.209 -16.660 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.886 6.875 -17.165 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -1.292 7.063 -14.955 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -1.597 5.359 -15.225 1.00 0.00 H new ATOM 0 HG LEU B 26 -0.408 5.619 -13.160 1.00 0.00 H new ATOM 0 HD11 LEU B 26 1.573 4.219 -13.557 1.00 0.00 H new ATOM 0 HD12 LEU B 26 0.154 3.644 -14.463 1.00 0.00 H new ATOM 0 HD13 LEU B 26 1.443 4.538 -15.303 1.00 0.00 H new ATOM 0 HD21 LEU B 26 1.827 6.631 -13.018 1.00 0.00 H new ATOM 0 HD22 LEU B 26 1.714 7.110 -14.728 1.00 0.00 H new ATOM 0 HD23 LEU B 26 0.591 7.803 -13.534 1.00 0.00 H new ATOM 609 N GLY B 28 3.941 8.053 -18.218 1.00 0.00 N ATOM 610 CA GLY B 28 4.631 7.906 -19.488 1.00 0.00 C ATOM 611 C GLY B 28 5.307 6.536 -19.589 1.00 0.00 C ATOM 612 O GLY B 28 6.355 6.402 -20.220 1.00 0.00 O ATOM 0 HA2 GLY B 28 3.922 8.027 -20.307 1.00 0.00 H new ATOM 0 HA3 GLY B 28 5.378 8.693 -19.594 1.00 0.00 H new ATOM 616 N TYR B 29 4.679 5.555 -18.958 1.00 0.00 N ATOM 617 CA TYR B 29 5.207 4.201 -18.968 1.00 0.00 C ATOM 618 C TYR B 29 4.181 3.217 -19.538 1.00 0.00 C ATOM 619 O TYR B 29 3.158 2.950 -18.911 1.00 0.00 O ATOM 620 CB TYR B 29 5.481 3.844 -17.507 1.00 0.00 C ATOM 621 CG TYR B 29 6.695 2.935 -17.306 1.00 0.00 C ATOM 622 CD1 TYR B 29 6.857 1.814 -18.096 1.00 0.00 C ATOM 623 CD2 TYR B 29 7.628 3.233 -16.334 1.00 0.00 C ATOM 624 CE1 TYR B 29 7.999 0.959 -17.906 1.00 0.00 C ATOM 625 CE2 TYR B 29 8.771 2.378 -16.144 1.00 0.00 C ATOM 626 CZ TYR B 29 8.900 1.282 -16.941 1.00 0.00 C ATOM 627 OH TYR B 29 9.978 0.474 -16.762 1.00 0.00 O ATOM 0 H TYR B 29 3.810 5.670 -18.437 1.00 0.00 H new ATOM 0 HA TYR B 29 6.102 4.143 -19.587 1.00 0.00 H new ATOM 0 HB2 TYR B 29 5.631 4.763 -16.941 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.600 3.354 -17.092 1.00 0.00 H new ATOM 0 HD1 TYR B 29 6.127 1.579 -18.856 1.00 0.00 H new ATOM 0 HD2 TYR B 29 7.501 4.109 -15.715 1.00 0.00 H new ATOM 0 HE1 TYR B 29 8.137 0.079 -18.517 1.00 0.00 H new ATOM 0 HE2 TYR B 29 9.508 2.601 -15.387 1.00 0.00 H new ATOM 0 HH TYR B 29 10.683 0.968 -16.293 1.00 0.00 H new ATOM 636 N LYS B 30 4.493 2.708 -20.721 1.00 0.00 N ATOM 637 CA LYS B 30 3.611 1.760 -21.381 1.00 0.00 C ATOM 638 C LYS B 30 3.956 0.343 -20.920 1.00 0.00 C ATOM 639 O LYS B 30 4.882 -0.276 -21.441 1.00 0.00 O ATOM 640 CB LYS B 30 3.669 1.944 -22.899 1.00 0.00 C ATOM 641 CG LYS B 30 5.114 1.936 -23.399 1.00 0.00 C ATOM 642 CD LYS B 30 5.207 1.340 -24.805 1.00 0.00 C ATOM 643 CE LYS B 30 5.348 -0.181 -24.748 1.00 0.00 C ATOM 644 NZ LYS B 30 4.086 -0.802 -24.285 1.00 0.00 N ATOM 0 H LYS B 30 5.342 2.934 -21.239 1.00 0.00 H new ATOM 0 HA LYS B 30 2.574 1.943 -21.099 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.108 1.147 -23.387 1.00 0.00 H new ATOM 0 HB3 LYS B 30 3.191 2.885 -23.173 1.00 0.00 H new ATOM 0 HG2 LYS B 30 5.506 2.953 -23.405 1.00 0.00 H new ATOM 0 HG3 LYS B 30 5.736 1.359 -22.714 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.317 1.605 -25.376 1.00 0.00 H new ATOM 0 HD3 LYS B 30 6.061 1.768 -25.330 1.00 0.00 H new ATOM 0 HE2 LYS B 30 5.609 -0.565 -25.734 1.00 0.00 H new ATOM 0 HE3 LYS B 30 6.162 -0.452 -24.075 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 4.069 -1.803 -24.565 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 4.024 -0.731 -23.249 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 3.278 -0.308 -24.715 1.00 0.00 H new ATOM 653 N CYS B 31 3.190 -0.131 -19.947 1.00 0.00 N ATOM 654 CA CYS B 31 3.403 -1.464 -19.410 1.00 0.00 C ATOM 655 C CYS B 31 2.065 -2.206 -19.422 1.00 0.00 C ATOM 656 O CYS B 31 1.042 -1.655 -19.018 1.00 0.00 O ATOM 657 CB CYS B 31 4.018 -1.419 -18.010 1.00 0.00 C ATOM 658 SG CYS B 31 3.910 -2.987 -17.072 1.00 0.00 S ATOM 0 H CYS B 31 2.422 0.384 -19.517 1.00 0.00 H new ATOM 0 HA CYS B 31 4.120 -1.999 -20.033 1.00 0.00 H new ATOM 0 HB2 CYS B 31 5.067 -1.137 -18.098 1.00 0.00 H new ATOM 0 HB3 CYS B 31 3.524 -0.635 -17.437 1.00 0.00 H new ATOM 662 N GLU B 32 2.115 -3.445 -19.889 1.00 0.00 N ATOM 663 CA GLU B 32 0.919 -4.268 -19.958 1.00 0.00 C ATOM 664 C GLU B 32 1.252 -5.718 -19.599 1.00 0.00 C ATOM 665 O GLU B 32 2.317 -6.220 -19.951 1.00 0.00 O ATOM 666 CB GLU B 32 0.273 -4.180 -21.342 1.00 0.00 C ATOM 667 CG GLU B 32 1.301 -4.444 -22.445 1.00 0.00 C ATOM 668 CD GLU B 32 0.725 -4.108 -23.822 1.00 0.00 C ATOM 669 OE1 GLU B 32 -0.373 -4.570 -24.164 1.00 0.00 O ATOM 670 OE2 GLU B 32 1.461 -3.336 -24.547 1.00 0.00 O ATOM 0 H GLU B 32 2.965 -3.899 -20.223 1.00 0.00 H new ATOM 0 HA GLU B 32 0.198 -3.891 -19.232 1.00 0.00 H new ATOM 0 HB2 GLU B 32 -0.538 -4.904 -21.415 1.00 0.00 H new ATOM 0 HB3 GLU B 32 -0.168 -3.193 -21.479 1.00 0.00 H new ATOM 0 HG2 GLU B 32 2.195 -3.847 -22.265 1.00 0.00 H new ATOM 0 HG3 GLU B 32 1.606 -5.490 -22.420 1.00 0.00 H new ATOM 676 N ILE B 33 0.318 -6.349 -18.901 1.00 0.00 N ATOM 677 CA ILE B 33 0.498 -7.731 -18.490 1.00 0.00 C ATOM 678 C ILE B 33 -0.714 -8.552 -18.933 1.00 0.00 C ATOM 679 O ILE B 33 -1.848 -8.230 -18.582 1.00 0.00 O ATOM 680 CB ILE B 33 0.781 -7.812 -16.988 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.253 -9.212 -16.593 1.00 0.00 C ATOM 682 CG2 ILE B 33 -0.438 -7.367 -16.177 1.00 0.00 C ATOM 683 CD1 ILE B 33 0.088 -10.058 -16.076 1.00 0.00 C ATOM 0 H ILE B 33 -0.565 -5.929 -18.610 1.00 0.00 H new ATOM 0 HA ILE B 33 1.372 -8.163 -18.978 1.00 0.00 H new ATOM 0 HB ILE B 33 1.592 -7.123 -16.755 1.00 0.00 H new ATOM 0 HG12 ILE B 33 1.709 -9.702 -17.453 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.022 -9.137 -15.824 1.00 0.00 H new ATOM 0 HG21 ILE B 33 -0.211 -7.434 -15.113 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.688 -6.337 -16.431 1.00 0.00 H new ATOM 0 HG23 ILE B 33 -1.285 -8.013 -16.409 1.00 0.00 H new ATOM 0 HD11 ILE B 33 0.451 -11.049 -15.802 1.00 0.00 H new ATOM 0 HD12 ILE B 33 -0.350 -9.578 -15.201 1.00 0.00 H new ATOM 0 HD13 ILE B 33 -0.668 -10.151 -16.856 1.00 0.00 H new ATOM 694 N LEU B 34 -0.434 -9.598 -19.696 1.00 0.00 N ATOM 695 CA LEU B 34 -1.487 -10.469 -20.190 1.00 0.00 C ATOM 696 C LEU B 34 -1.090 -11.927 -19.956 1.00 0.00 C ATOM 697 O LEU B 34 0.092 -12.265 -19.987 1.00 0.00 O ATOM 698 CB LEU B 34 -1.808 -10.145 -21.651 1.00 0.00 C ATOM 699 CG LEU B 34 -0.663 -10.337 -22.647 1.00 0.00 C ATOM 700 CD1 LEU B 34 -1.064 -11.305 -23.763 1.00 0.00 C ATOM 701 CD2 LEU B 34 -0.186 -8.992 -23.199 1.00 0.00 C ATOM 0 H LEU B 34 0.508 -9.862 -19.985 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.412 -10.299 -19.639 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -2.645 -10.768 -21.965 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -2.143 -9.109 -21.708 1.00 0.00 H new ATOM 0 HG LEU B 34 0.178 -10.785 -22.119 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -0.232 -11.424 -24.458 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -1.318 -12.273 -23.331 1.00 0.00 H new ATOM 0 HD13 LEU B 34 -1.928 -10.908 -24.296 1.00 0.00 H new ATOM 0 HD21 LEU B 34 0.628 -9.156 -23.905 1.00 0.00 H new ATOM 0 HD22 LEU B 34 -1.012 -8.494 -23.707 1.00 0.00 H new ATOM 0 HD23 LEU B 34 0.166 -8.366 -22.379 1.00 0.00 H new ATOM 712 N ALA B 35 -2.101 -12.753 -19.728 1.00 0.00 N ATOM 713 CA ALA B 35 -1.871 -14.168 -19.488 1.00 0.00 C ATOM 714 C ALA B 35 -2.623 -14.987 -20.540 1.00 0.00 C ATOM 715 O ALA B 35 -3.750 -14.654 -20.901 1.00 0.00 O ATOM 716 CB ALA B 35 -2.298 -14.520 -18.061 1.00 0.00 C ATOM 0 H ALA B 35 -3.081 -12.470 -19.704 1.00 0.00 H new ATOM 0 HA ALA B 35 -0.811 -14.406 -19.579 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -2.126 -15.581 -17.881 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -1.716 -13.932 -17.351 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -3.357 -14.298 -17.933 1.00 0.00 H new