USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 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= -0.0643 K(o=-0.064,f=-3.9!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0967 K(o=-0.097,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -3.13! C(o=-3.1!,f=-5.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 160:sc=-0.00659 (180deg=-0.139) USER MOD Single : B 12 THR OG1 : rot 33:sc= 0.0269 USER MOD Single : B 15 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc= -3.02 K(o=-3,f=-8.3!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HD1:sc= -1.64 K(o=-1.6,f=-1.1) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 19.653 -0.974 -16.299 1.00 0.00 N ATOM 16 CA ALA A 13 19.101 0.177 -16.992 1.00 0.00 C ATOM 17 C ALA A 13 20.156 1.282 -17.061 1.00 0.00 C ATOM 18 O ALA A 13 20.811 1.582 -16.064 1.00 0.00 O ATOM 19 CB ALA A 13 17.824 0.634 -16.283 1.00 0.00 C ATOM 0 HA ALA A 13 18.832 -0.084 -18.015 1.00 0.00 H new ATOM 0 HB1 ALA A 13 17.409 1.498 -16.802 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.095 -0.177 -16.287 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.057 0.907 -15.254 1.00 0.00 H new ATOM 25 N LEU A 14 20.289 1.857 -18.247 1.00 0.00 N ATOM 26 CA LEU A 14 21.254 2.923 -18.459 1.00 0.00 C ATOM 27 C LEU A 14 20.544 4.136 -19.062 1.00 0.00 C ATOM 28 O LEU A 14 19.404 4.032 -19.510 1.00 0.00 O ATOM 29 CB LEU A 14 22.432 2.419 -19.296 1.00 0.00 C ATOM 30 CG LEU A 14 23.396 1.463 -18.592 1.00 0.00 C ATOM 31 CD1 LEU A 14 23.314 0.059 -19.194 1.00 0.00 C ATOM 32 CD2 LEU A 14 24.824 2.012 -18.610 1.00 0.00 C ATOM 0 H LEU A 14 19.744 1.605 -19.072 1.00 0.00 H new ATOM 0 HA LEU A 14 21.682 3.245 -17.510 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.036 1.918 -20.179 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.999 3.282 -19.646 1.00 0.00 H new ATOM 0 HG LEU A 14 23.095 1.383 -17.547 1.00 0.00 H new ATOM 0 HD11 LEU A 14 24.010 -0.601 -18.675 1.00 0.00 H new ATOM 0 HD12 LEU A 14 22.300 -0.325 -19.085 1.00 0.00 H new ATOM 0 HD13 LEU A 14 23.574 0.101 -20.252 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.489 1.313 -18.103 1.00 0.00 H new ATOM 0 HD22 LEU A 14 25.151 2.141 -19.642 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.850 2.974 -18.098 1.00 0.00 H new ATOM 43 N ASN A 15 21.249 5.258 -19.055 1.00 0.00 N ATOM 44 CA ASN A 15 20.700 6.490 -19.596 1.00 0.00 C ATOM 45 C ASN A 15 21.467 6.870 -20.864 1.00 0.00 C ATOM 46 O ASN A 15 22.694 6.805 -20.895 1.00 0.00 O ATOM 47 CB ASN A 15 20.839 7.640 -18.597 1.00 0.00 C ATOM 48 CG ASN A 15 19.916 7.436 -17.393 1.00 0.00 C ATOM 49 OD1 ASN A 15 19.506 6.333 -17.073 1.00 0.00 O ATOM 50 ND2 ASN A 15 19.613 8.558 -16.747 1.00 0.00 N ATOM 0 H ASN A 15 22.195 5.340 -18.683 1.00 0.00 H new ATOM 0 HA ASN A 15 19.644 6.324 -19.810 1.00 0.00 H new ATOM 0 HB2 ASN A 15 21.873 7.710 -18.259 1.00 0.00 H new ATOM 0 HB3 ASN A 15 20.599 8.583 -19.088 1.00 0.00 H new ATOM 0 HD21 ASN A 15 19.003 8.527 -15.930 1.00 0.00 H new ATOM 0 HD22 ASN A 15 19.991 9.449 -17.068 1.00 0.00 H new ATOM 56 N THR A 16 20.709 7.259 -21.880 1.00 0.00 N ATOM 57 CA THR A 16 21.301 7.649 -23.148 1.00 0.00 C ATOM 58 C THR A 16 20.851 9.059 -23.536 1.00 0.00 C ATOM 59 O THR A 16 20.017 9.226 -24.424 1.00 0.00 O ATOM 60 CB THR A 16 20.935 6.587 -24.188 1.00 0.00 C ATOM 61 OG1 THR A 16 21.660 5.432 -23.774 1.00 0.00 O ATOM 62 CG2 THR A 16 21.500 6.906 -25.574 1.00 0.00 C ATOM 0 H THR A 16 19.691 7.312 -21.850 1.00 0.00 H new ATOM 0 HA THR A 16 22.388 7.696 -23.079 1.00 0.00 H new ATOM 0 HB THR A 16 19.850 6.498 -24.250 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.480 4.693 -24.392 1.00 0.00 H new ATOM 0 HG21 THR A 16 21.211 6.122 -26.274 1.00 0.00 H new ATOM 0 HG22 THR A 16 21.104 7.862 -25.917 1.00 0.00 H new ATOM 0 HG23 THR A 16 22.587 6.962 -25.520 1.00 0.00 H new ATOM 84 N ALA A 18 18.866 12.293 -23.393 1.00 0.00 N ATOM 85 CA ALA A 18 17.524 12.672 -22.987 1.00 0.00 C ATOM 86 C ALA A 18 16.660 11.415 -22.864 1.00 0.00 C ATOM 87 O ALA A 18 16.032 11.188 -21.830 1.00 0.00 O ATOM 88 CB ALA A 18 16.952 13.676 -23.989 1.00 0.00 C ATOM 0 HA ALA A 18 17.541 13.158 -22.012 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.945 13.960 -23.684 1.00 0.00 H new ATOM 0 HB2 ALA A 18 17.586 14.562 -24.018 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.917 13.222 -24.979 1.00 0.00 H new ATOM 94 N VAL A 19 16.654 10.632 -23.933 1.00 0.00 N ATOM 95 CA VAL A 19 15.877 9.404 -23.956 1.00 0.00 C ATOM 96 C VAL A 19 16.741 8.249 -23.443 1.00 0.00 C ATOM 97 O VAL A 19 17.893 8.105 -23.846 1.00 0.00 O ATOM 98 CB VAL A 19 15.328 9.160 -25.363 1.00 0.00 C ATOM 99 CG1 VAL A 19 14.333 10.252 -25.760 1.00 0.00 C ATOM 100 CG2 VAL A 19 16.462 9.055 -26.384 1.00 0.00 C ATOM 0 H VAL A 19 17.174 10.824 -24.789 1.00 0.00 H new ATOM 0 HA VAL A 19 15.015 9.484 -23.294 1.00 0.00 H new ATOM 0 HB VAL A 19 14.796 8.209 -25.354 1.00 0.00 H new ATOM 0 HG11 VAL A 19 13.958 10.055 -26.764 1.00 0.00 H new ATOM 0 HG12 VAL A 19 13.500 10.259 -25.056 1.00 0.00 H new ATOM 0 HG13 VAL A 19 14.831 11.222 -25.743 1.00 0.00 H new ATOM 0 HG21 VAL A 19 16.044 8.882 -27.376 1.00 0.00 H new ATOM 0 HG22 VAL A 19 17.034 9.983 -26.389 1.00 0.00 H new ATOM 0 HG23 VAL A 19 17.117 8.226 -26.116 1.00 0.00 H new ATOM 110 N GLN A 20 16.149 7.458 -22.561 1.00 0.00 N ATOM 111 CA GLN A 20 16.850 6.320 -21.988 1.00 0.00 C ATOM 112 C GLN A 20 16.042 5.038 -22.199 1.00 0.00 C ATOM 113 O GLN A 20 14.831 5.091 -22.409 1.00 0.00 O ATOM 114 CB GLN A 20 17.141 6.547 -20.504 1.00 0.00 C ATOM 115 CG GLN A 20 15.843 6.656 -19.701 1.00 0.00 C ATOM 116 CD GLN A 20 15.620 8.088 -19.212 1.00 0.00 C ATOM 117 OE1 GLN A 20 16.083 9.051 -19.800 1.00 0.00 O ATOM 118 NE2 GLN A 20 14.885 8.174 -18.107 1.00 0.00 N ATOM 0 H GLN A 20 15.193 7.582 -22.229 1.00 0.00 H new ATOM 0 HA GLN A 20 17.806 6.211 -22.500 1.00 0.00 H new ATOM 0 HB2 GLN A 20 17.744 5.725 -20.118 1.00 0.00 H new ATOM 0 HB3 GLN A 20 17.727 7.458 -20.380 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.001 6.344 -20.319 1.00 0.00 H new ATOM 0 HG3 GLN A 20 15.881 5.978 -18.848 1.00 0.00 H new ATOM 0 HE21 GLN A 20 14.528 7.327 -17.665 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.678 9.087 -17.702 1.00 0.00 H new ATOM 125 N LYS A 21 16.744 3.916 -22.136 1.00 0.00 N ATOM 126 CA LYS A 21 16.108 2.623 -22.317 1.00 0.00 C ATOM 127 C LYS A 21 16.041 1.899 -20.971 1.00 0.00 C ATOM 128 O LYS A 21 17.012 1.270 -20.552 1.00 0.00 O ATOM 129 CB LYS A 21 16.819 1.825 -23.411 1.00 0.00 C ATOM 130 CG LYS A 21 15.901 0.743 -23.986 1.00 0.00 C ATOM 131 CD LYS A 21 16.688 -0.240 -24.855 1.00 0.00 C ATOM 132 CE LYS A 21 16.209 -0.193 -26.307 1.00 0.00 C ATOM 133 NZ LYS A 21 15.266 -1.302 -26.577 1.00 0.00 N ATOM 0 H LYS A 21 17.748 3.876 -21.962 1.00 0.00 H new ATOM 0 HA LYS A 21 15.082 2.748 -22.662 1.00 0.00 H new ATOM 0 HB2 LYS A 21 17.138 2.497 -24.208 1.00 0.00 H new ATOM 0 HB3 LYS A 21 17.719 1.364 -23.003 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.413 0.205 -23.173 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.113 1.207 -24.579 1.00 0.00 H new ATOM 0 HD2 LYS A 21 17.750 -0.000 -24.811 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.573 -1.250 -24.463 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.723 0.762 -26.505 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.063 -0.262 -26.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.950 -1.256 -27.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.742 -2.211 -26.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.443 -1.219 -25.947 1.00 0.00 H new ATOM 142 N TRP A 22 14.887 2.012 -20.331 1.00 0.00 N ATOM 143 CA TRP A 22 14.682 1.375 -19.041 1.00 0.00 C ATOM 144 C TRP A 22 13.734 0.193 -19.243 1.00 0.00 C ATOM 145 O TRP A 22 12.577 0.377 -19.616 1.00 0.00 O ATOM 146 CB TRP A 22 14.171 2.382 -18.008 1.00 0.00 C ATOM 147 CG TRP A 22 14.171 1.854 -16.572 1.00 0.00 C ATOM 148 CD1 TRP A 22 13.385 0.908 -16.040 1.00 0.00 C ATOM 149 CD2 TRP A 22 15.035 2.284 -15.498 1.00 0.00 C ATOM 150 NE1 TRP A 22 13.677 0.698 -14.707 1.00 0.00 N ATOM 151 CE2 TRP A 22 14.713 1.561 -14.368 1.00 0.00 C ATOM 152 CE3 TRP A 22 16.056 3.252 -15.483 1.00 0.00 C ATOM 153 CZ2 TRP A 22 15.362 1.729 -13.139 1.00 0.00 C ATOM 154 CZ3 TRP A 22 16.695 3.407 -14.247 1.00 0.00 C ATOM 155 CH2 TRP A 22 16.382 2.687 -13.100 1.00 0.00 C ATOM 0 H TRP A 22 14.084 2.535 -20.681 1.00 0.00 H new ATOM 0 HA TRP A 22 15.624 1.001 -18.641 1.00 0.00 H new ATOM 0 HB2 TRP A 22 14.788 3.279 -18.054 1.00 0.00 H new ATOM 0 HB3 TRP A 22 13.157 2.678 -18.275 1.00 0.00 H new ATOM 0 HD1 TRP A 22 12.619 0.377 -16.585 1.00 0.00 H new ATOM 0 HE1 TRP A 22 13.217 0.032 -14.086 1.00 0.00 H new ATOM 0 HE3 TRP A 22 16.325 3.829 -16.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 15.090 1.151 -12.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 17.487 4.138 -14.180 1.00 0.00 H new ATOM 0 HH2 TRP A 22 16.923 2.866 -12.183 1.00 0.00 H new ATOM 165 N HIS A 23 14.259 -0.997 -18.987 1.00 0.00 N ATOM 166 CA HIS A 23 13.474 -2.210 -19.135 1.00 0.00 C ATOM 167 C HIS A 23 13.272 -2.862 -17.766 1.00 0.00 C ATOM 168 O HIS A 23 14.232 -3.069 -17.026 1.00 0.00 O ATOM 169 CB HIS A 23 14.119 -3.154 -20.152 1.00 0.00 C ATOM 170 CG HIS A 23 13.961 -4.618 -19.818 1.00 0.00 C ATOM 171 ND1 HIS A 23 14.878 -5.315 -19.049 1.00 0.00 N ATOM 172 CD2 HIS A 23 12.985 -5.509 -20.155 1.00 0.00 C ATOM 173 CE1 HIS A 23 14.462 -6.567 -18.936 1.00 0.00 C ATOM 174 NE2 HIS A 23 13.289 -6.686 -19.622 1.00 0.00 N ATOM 0 H HIS A 23 15.219 -1.146 -18.678 1.00 0.00 H new ATOM 0 HA HIS A 23 12.488 -1.963 -19.530 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.683 -2.967 -21.133 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.181 -2.921 -20.225 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.729 -4.930 -18.639 1.00 0.00 H new ATOM 0 HD2 HIS A 23 12.113 -5.293 -20.754 1.00 0.00 H new ATOM 0 HE1 HIS A 23 14.964 -7.356 -18.395 1.00 0.00 H new ATOM 181 N PHE A 24 12.017 -3.168 -17.471 1.00 0.00 N ATOM 182 CA PHE A 24 11.676 -3.793 -16.204 1.00 0.00 C ATOM 183 C PHE A 24 10.755 -4.995 -16.415 1.00 0.00 C ATOM 184 O PHE A 24 9.552 -4.833 -16.611 1.00 0.00 O ATOM 185 CB PHE A 24 10.941 -2.741 -15.371 1.00 0.00 C ATOM 186 CG PHE A 24 10.892 -3.056 -13.874 1.00 0.00 C ATOM 187 CD1 PHE A 24 12.039 -3.350 -13.204 1.00 0.00 C ATOM 188 CD2 PHE A 24 9.703 -3.042 -13.214 1.00 0.00 C ATOM 189 CE1 PHE A 24 11.993 -3.643 -11.814 1.00 0.00 C ATOM 190 CE2 PHE A 24 9.658 -3.335 -11.826 1.00 0.00 C ATOM 191 CZ PHE A 24 10.804 -3.628 -11.155 1.00 0.00 C ATOM 0 H PHE A 24 11.223 -2.995 -18.088 1.00 0.00 H new ATOM 0 HA PHE A 24 12.580 -4.146 -15.708 1.00 0.00 H new ATOM 0 HB2 PHE A 24 11.427 -1.776 -15.513 1.00 0.00 H new ATOM 0 HB3 PHE A 24 9.922 -2.643 -15.745 1.00 0.00 H new ATOM 0 HD1 PHE A 24 12.983 -3.361 -13.728 1.00 0.00 H new ATOM 0 HD2 PHE A 24 8.793 -2.808 -13.746 1.00 0.00 H new ATOM 0 HE1 PHE A 24 12.903 -3.878 -11.281 1.00 0.00 H new ATOM 0 HE2 PHE A 24 8.713 -3.325 -11.303 1.00 0.00 H new ATOM 0 HZ PHE A 24 10.770 -3.849 -10.098 1.00 0.00 H new ATOM 200 N VAL A 25 11.355 -6.176 -16.370 1.00 0.00 N ATOM 201 CA VAL A 25 10.603 -7.405 -16.554 1.00 0.00 C ATOM 202 C VAL A 25 10.931 -8.374 -15.416 1.00 0.00 C ATOM 203 O VAL A 25 11.788 -9.243 -15.564 1.00 0.00 O ATOM 204 CB VAL A 25 10.888 -7.990 -17.938 1.00 0.00 C ATOM 205 CG1 VAL A 25 10.247 -9.371 -18.092 1.00 0.00 C ATOM 206 CG2 VAL A 25 10.419 -7.041 -19.043 1.00 0.00 C ATOM 0 H VAL A 25 12.354 -6.307 -16.209 1.00 0.00 H new ATOM 0 HA VAL A 25 9.532 -7.207 -16.514 1.00 0.00 H new ATOM 0 HB VAL A 25 11.967 -8.109 -18.035 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.465 -9.765 -19.085 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.651 -10.046 -17.337 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.168 -9.288 -17.963 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.634 -7.482 -20.017 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.346 -6.875 -18.949 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.943 -6.089 -18.952 1.00 0.00 H new ATOM 216 N LEU A 26 10.231 -8.191 -14.306 1.00 0.00 N ATOM 217 CA LEU A 26 10.437 -9.037 -13.143 1.00 0.00 C ATOM 218 C LEU A 26 9.128 -9.749 -12.797 1.00 0.00 C ATOM 219 O LEU A 26 8.048 -9.184 -12.962 1.00 0.00 O ATOM 220 CB LEU A 26 11.020 -8.226 -11.986 1.00 0.00 C ATOM 221 CG LEU A 26 10.014 -7.440 -11.142 1.00 0.00 C ATOM 222 CD1 LEU A 26 9.215 -6.466 -12.011 1.00 0.00 C ATOM 223 CD2 LEU A 26 9.105 -8.384 -10.353 1.00 0.00 C ATOM 0 H LEU A 26 9.520 -7.469 -14.188 1.00 0.00 H new ATOM 0 HA LEU A 26 11.173 -9.811 -13.361 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.562 -8.906 -11.329 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.750 -7.525 -12.391 1.00 0.00 H new ATOM 0 HG LEU A 26 10.567 -6.845 -10.415 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.507 -5.919 -11.388 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.896 -5.762 -12.489 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.672 -7.022 -12.775 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.400 -7.800 -9.762 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.557 -9.024 -11.045 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.710 -9.002 -9.690 1.00 0.00 H new ATOM 248 N GLY A 28 6.452 -11.521 -13.664 1.00 0.00 N ATOM 249 CA GLY A 28 5.681 -11.889 -14.840 1.00 0.00 C ATOM 250 C GLY A 28 4.950 -10.675 -15.418 1.00 0.00 C ATOM 251 O GLY A 28 3.815 -10.791 -15.879 1.00 0.00 O ATOM 0 HA2 GLY A 28 6.343 -12.313 -15.595 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.959 -12.662 -14.579 1.00 0.00 H new ATOM 255 N TYR A 29 5.629 -9.539 -15.374 1.00 0.00 N ATOM 256 CA TYR A 29 5.058 -8.305 -15.887 1.00 0.00 C ATOM 257 C TYR A 29 5.967 -7.680 -16.947 1.00 0.00 C ATOM 258 O TYR A 29 7.190 -7.795 -16.868 1.00 0.00 O ATOM 259 CB TYR A 29 4.962 -7.356 -14.690 1.00 0.00 C ATOM 260 CG TYR A 29 3.664 -7.492 -13.891 1.00 0.00 C ATOM 261 CD1 TYR A 29 3.414 -8.644 -13.172 1.00 0.00 C ATOM 262 CD2 TYR A 29 2.744 -6.463 -13.890 1.00 0.00 C ATOM 263 CE1 TYR A 29 2.193 -8.771 -12.421 1.00 0.00 C ATOM 264 CE2 TYR A 29 1.522 -6.592 -13.138 1.00 0.00 C ATOM 265 CZ TYR A 29 1.307 -7.740 -12.440 1.00 0.00 C ATOM 266 OH TYR A 29 0.154 -7.860 -11.730 1.00 0.00 O ATOM 0 H TYR A 29 6.570 -9.447 -14.991 1.00 0.00 H new ATOM 0 HA TYR A 29 4.089 -8.493 -16.350 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.807 -7.539 -14.026 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.052 -6.329 -15.045 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.134 -9.449 -13.173 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.940 -5.562 -14.452 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.985 -9.666 -11.854 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.793 -5.795 -13.128 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.382 -7.046 -11.836 1.00 0.00 H new ATOM 275 N LYS A 30 5.335 -7.031 -17.915 1.00 0.00 N ATOM 276 CA LYS A 30 6.072 -6.387 -18.988 1.00 0.00 C ATOM 277 C LYS A 30 5.934 -4.869 -18.857 1.00 0.00 C ATOM 278 O LYS A 30 5.036 -4.271 -19.446 1.00 0.00 O ATOM 279 CB LYS A 30 5.623 -6.931 -20.346 1.00 0.00 C ATOM 280 CG LYS A 30 6.341 -8.240 -20.678 1.00 0.00 C ATOM 281 CD LYS A 30 5.700 -8.927 -21.885 1.00 0.00 C ATOM 282 CE LYS A 30 5.695 -10.448 -21.712 1.00 0.00 C ATOM 283 NZ LYS A 30 4.696 -10.850 -20.697 1.00 0.00 N ATOM 0 H LYS A 30 4.321 -6.938 -17.978 1.00 0.00 H new ATOM 0 HA LYS A 30 7.135 -6.618 -18.913 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.546 -7.095 -20.337 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.827 -6.194 -21.122 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.392 -8.040 -20.885 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.307 -8.906 -19.816 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.678 -8.569 -22.012 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.246 -8.662 -22.791 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.468 -10.928 -22.664 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.686 -10.789 -21.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.458 -11.854 -20.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.090 -10.705 -19.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.837 -10.274 -20.808 1.00 0.00 H new ATOM 292 N CYS A 31 6.838 -4.289 -18.082 1.00 0.00 N ATOM 293 CA CYS A 31 6.828 -2.853 -17.866 1.00 0.00 C ATOM 294 C CYS A 31 8.074 -2.259 -18.528 1.00 0.00 C ATOM 295 O CYS A 31 9.178 -2.374 -17.997 1.00 0.00 O ATOM 296 CB CYS A 31 6.752 -2.505 -16.378 1.00 0.00 C ATOM 297 SG CYS A 31 5.602 -3.544 -15.405 1.00 0.00 S ATOM 0 H CYS A 31 7.583 -4.788 -17.596 1.00 0.00 H new ATOM 0 HA CYS A 31 5.936 -2.421 -18.319 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.750 -2.591 -15.948 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.451 -1.462 -16.278 1.00 0.00 H new ATOM 301 N GLU A 32 7.855 -1.637 -19.676 1.00 0.00 N ATOM 302 CA GLU A 32 8.946 -1.026 -20.416 1.00 0.00 C ATOM 303 C GLU A 32 8.765 0.493 -20.470 1.00 0.00 C ATOM 304 O GLU A 32 7.651 0.983 -20.649 1.00 0.00 O ATOM 305 CB GLU A 32 9.052 -1.615 -21.825 1.00 0.00 C ATOM 306 CG GLU A 32 7.737 -1.449 -22.589 1.00 0.00 C ATOM 307 CD GLU A 32 6.857 -2.691 -22.443 1.00 0.00 C ATOM 308 OE1 GLU A 32 7.350 -3.821 -22.578 1.00 0.00 O ATOM 309 OE2 GLU A 32 5.617 -2.451 -22.178 1.00 0.00 O ATOM 0 H GLU A 32 6.938 -1.543 -20.113 1.00 0.00 H new ATOM 0 HA GLU A 32 9.879 -1.244 -19.896 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.858 -1.122 -22.369 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.310 -2.672 -21.763 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.203 -0.575 -22.216 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.945 -1.269 -23.644 1.00 0.00 H new ATOM 315 N ILE A 33 9.878 1.195 -20.311 1.00 0.00 N ATOM 316 CA ILE A 33 9.856 2.648 -20.339 1.00 0.00 C ATOM 317 C ILE A 33 10.766 3.145 -21.463 1.00 0.00 C ATOM 318 O ILE A 33 11.988 3.036 -21.373 1.00 0.00 O ATOM 319 CB ILE A 33 10.211 3.215 -18.964 1.00 0.00 C ATOM 320 CG1 ILE A 33 9.182 2.793 -17.914 1.00 0.00 C ATOM 321 CG2 ILE A 33 10.379 4.735 -19.024 1.00 0.00 C ATOM 322 CD1 ILE A 33 9.829 1.939 -16.822 1.00 0.00 C ATOM 0 H ILE A 33 10.800 0.785 -20.162 1.00 0.00 H new ATOM 0 HA ILE A 33 8.852 3.010 -20.558 1.00 0.00 H new ATOM 0 HB ILE A 33 11.171 2.797 -18.660 1.00 0.00 H new ATOM 0 HG12 ILE A 33 8.729 3.678 -17.467 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.379 2.231 -18.392 1.00 0.00 H new ATOM 0 HG21 ILE A 33 10.631 5.113 -18.033 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.178 4.985 -19.722 1.00 0.00 H new ATOM 0 HG23 ILE A 33 9.448 5.191 -19.360 1.00 0.00 H new ATOM 0 HD11 ILE A 33 9.075 1.653 -16.089 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.259 1.043 -17.268 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.615 2.512 -16.330 1.00 0.00 H new ATOM 333 N LEU A 34 10.136 3.681 -22.499 1.00 0.00 N ATOM 334 CA LEU A 34 10.874 4.196 -23.639 1.00 0.00 C ATOM 335 C LEU A 34 10.640 5.703 -23.754 1.00 0.00 C ATOM 336 O LEU A 34 9.882 6.154 -24.612 1.00 0.00 O ATOM 337 CB LEU A 34 10.511 3.419 -24.908 1.00 0.00 C ATOM 338 CG LEU A 34 11.683 2.805 -25.677 1.00 0.00 C ATOM 339 CD1 LEU A 34 11.212 1.648 -26.561 1.00 0.00 C ATOM 340 CD2 LEU A 34 12.431 3.872 -26.479 1.00 0.00 C ATOM 0 H LEU A 34 9.122 3.769 -22.572 1.00 0.00 H new ATOM 0 HA LEU A 34 11.945 4.049 -23.497 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.822 2.619 -24.636 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.973 4.089 -25.579 1.00 0.00 H new ATOM 0 HG LEU A 34 12.388 2.392 -24.955 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.064 1.229 -27.097 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.759 0.876 -25.939 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.477 2.014 -27.278 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.259 3.410 -27.016 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.749 4.335 -27.192 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.818 4.632 -25.801 1.00 0.00 H new ATOM 351 N ALA A 35 11.306 6.441 -22.878 1.00 0.00 N ATOM 352 CA ALA A 35 11.182 7.888 -22.871 1.00 0.00 C ATOM 353 C ALA A 35 12.539 8.515 -23.196 1.00 0.00 C ATOM 354 O ALA A 35 13.476 7.814 -23.572 1.00 0.00 O ATOM 355 CB ALA A 35 10.637 8.347 -21.516 1.00 0.00 C ATOM 0 H ALA A 35 11.933 6.063 -22.168 1.00 0.00 H new ATOM 0 HA ALA A 35 10.477 8.216 -23.635 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.544 9.433 -21.510 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.658 7.898 -21.346 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.320 8.037 -20.725 1.00 0.00 H new ATOM 362 N THR B 12 -8.040 1.136 -15.628 1.00 0.00 N ATOM 363 CA THR B 12 -9.249 0.398 -15.953 1.00 0.00 C ATOM 364 C THR B 12 -8.912 -1.054 -16.295 1.00 0.00 C ATOM 365 O THR B 12 -8.147 -1.316 -17.222 1.00 0.00 O ATOM 366 CB THR B 12 -9.966 1.139 -17.083 1.00 0.00 C ATOM 367 OG1 THR B 12 -10.566 2.260 -16.439 1.00 0.00 O ATOM 368 CG2 THR B 12 -11.151 0.350 -17.641 1.00 0.00 C ATOM 0 HA THR B 12 -9.924 0.349 -15.099 1.00 0.00 H new ATOM 0 HB THR B 12 -9.259 1.347 -17.886 1.00 0.00 H new ATOM 0 HG1 THR B 12 -9.999 2.552 -15.695 1.00 0.00 H new ATOM 0 HG21 THR B 12 -11.624 0.921 -18.440 1.00 0.00 H new ATOM 0 HG22 THR B 12 -10.800 -0.604 -18.035 1.00 0.00 H new ATOM 0 HG23 THR B 12 -11.875 0.170 -16.846 1.00 0.00 H new ATOM 376 N ALA B 13 -9.500 -1.961 -15.528 1.00 0.00 N ATOM 377 CA ALA B 13 -9.272 -3.380 -15.739 1.00 0.00 C ATOM 378 C ALA B 13 -10.597 -4.058 -16.093 1.00 0.00 C ATOM 379 O ALA B 13 -11.569 -3.960 -15.346 1.00 0.00 O ATOM 380 CB ALA B 13 -8.625 -3.984 -14.491 1.00 0.00 C ATOM 0 H ALA B 13 -10.134 -1.740 -14.760 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.587 -3.539 -16.572 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -8.454 -5.049 -14.649 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -7.674 -3.488 -14.298 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -9.286 -3.846 -13.635 1.00 0.00 H new ATOM 386 N LEU B 14 -10.593 -4.731 -17.235 1.00 0.00 N ATOM 387 CA LEU B 14 -11.783 -5.425 -17.698 1.00 0.00 C ATOM 388 C LEU B 14 -11.510 -6.930 -17.729 1.00 0.00 C ATOM 389 O LEU B 14 -10.589 -7.384 -18.406 1.00 0.00 O ATOM 390 CB LEU B 14 -12.246 -4.856 -19.042 1.00 0.00 C ATOM 391 CG LEU B 14 -12.555 -3.359 -19.065 1.00 0.00 C ATOM 392 CD1 LEU B 14 -12.239 -2.754 -20.434 1.00 0.00 C ATOM 393 CD2 LEU B 14 -14.000 -3.090 -18.640 1.00 0.00 C ATOM 0 H LEU B 14 -9.785 -4.810 -17.853 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.611 -5.265 -17.008 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -11.475 -5.059 -19.785 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -13.140 -5.396 -19.354 1.00 0.00 H new ATOM 0 HG LEU B 14 -11.909 -2.867 -18.338 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -12.468 -1.688 -20.423 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -11.182 -2.896 -20.659 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -12.842 -3.246 -21.197 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -14.193 -2.018 -18.665 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -14.681 -3.597 -19.324 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -14.157 -3.463 -17.628 1.00 0.00 H new ATOM 404 N ASN B 15 -12.329 -7.663 -16.987 1.00 0.00 N ATOM 405 CA ASN B 15 -12.187 -9.107 -16.922 1.00 0.00 C ATOM 406 C ASN B 15 -13.366 -9.764 -17.642 1.00 0.00 C ATOM 407 O ASN B 15 -14.424 -9.968 -17.051 1.00 0.00 O ATOM 408 CB ASN B 15 -12.189 -9.595 -15.472 1.00 0.00 C ATOM 409 CG ASN B 15 -11.196 -8.798 -14.623 1.00 0.00 C ATOM 410 OD1 ASN B 15 -10.093 -8.487 -15.041 1.00 0.00 O ATOM 411 ND2 ASN B 15 -11.648 -8.483 -13.412 1.00 0.00 N ATOM 0 H ASN B 15 -13.092 -7.283 -16.427 1.00 0.00 H new ATOM 0 HA ASN B 15 -11.241 -9.374 -17.392 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -13.191 -9.498 -15.053 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -11.932 -10.654 -15.441 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -11.060 -7.950 -12.771 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -12.582 -8.775 -13.125 1.00 0.00 H new ATOM 417 N THR B 16 -13.142 -10.077 -18.910 1.00 0.00 N ATOM 418 CA THR B 16 -14.173 -10.707 -19.718 1.00 0.00 C ATOM 419 C THR B 16 -13.647 -12.003 -20.337 1.00 0.00 C ATOM 420 O THR B 16 -12.478 -12.089 -20.707 1.00 0.00 O ATOM 421 CB THR B 16 -14.648 -9.688 -20.755 1.00 0.00 C ATOM 422 OG1 THR B 16 -15.560 -10.421 -21.570 1.00 0.00 O ATOM 423 CG2 THR B 16 -13.537 -9.273 -21.722 1.00 0.00 C ATOM 0 H THR B 16 -12.262 -9.906 -19.398 1.00 0.00 H new ATOM 0 HA THR B 16 -15.030 -10.998 -19.110 1.00 0.00 H new ATOM 0 HB THR B 16 -15.033 -8.805 -20.245 1.00 0.00 H new ATOM 0 HG1 THR B 16 -15.918 -9.835 -22.269 1.00 0.00 H new ATOM 0 HG21 THR B 16 -13.928 -8.549 -22.437 1.00 0.00 H new ATOM 0 HG22 THR B 16 -12.717 -8.824 -21.162 1.00 0.00 H new ATOM 0 HG23 THR B 16 -13.174 -10.150 -22.257 1.00 0.00 H new ATOM 445 N ALA B 18 -12.448 -15.892 -20.579 1.00 0.00 N ATOM 446 CA ALA B 18 -11.576 -16.725 -19.768 1.00 0.00 C ATOM 447 C ALA B 18 -10.427 -15.874 -19.224 1.00 0.00 C ATOM 448 O ALA B 18 -10.357 -15.612 -18.024 1.00 0.00 O ATOM 449 CB ALA B 18 -11.081 -17.909 -20.600 1.00 0.00 C ATOM 0 HA ALA B 18 -12.119 -17.131 -18.915 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -10.427 -18.533 -19.991 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -11.934 -18.498 -20.938 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -10.529 -17.541 -21.465 1.00 0.00 H new ATOM 455 N VAL B 19 -9.554 -15.464 -20.134 1.00 0.00 N ATOM 456 CA VAL B 19 -8.412 -14.648 -19.759 1.00 0.00 C ATOM 457 C VAL B 19 -8.816 -13.172 -19.780 1.00 0.00 C ATOM 458 O VAL B 19 -9.762 -12.793 -20.470 1.00 0.00 O ATOM 459 CB VAL B 19 -7.226 -14.955 -20.677 1.00 0.00 C ATOM 460 CG1 VAL B 19 -6.142 -13.883 -20.551 1.00 0.00 C ATOM 461 CG2 VAL B 19 -6.657 -16.346 -20.391 1.00 0.00 C ATOM 0 H VAL B 19 -9.615 -15.682 -21.129 1.00 0.00 H new ATOM 0 HA VAL B 19 -8.091 -14.883 -18.744 1.00 0.00 H new ATOM 0 HB VAL B 19 -7.588 -14.946 -21.705 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -5.311 -14.126 -21.214 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -6.555 -12.913 -20.828 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -5.786 -13.845 -19.522 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -5.816 -16.539 -21.057 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -6.319 -16.395 -19.356 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -7.430 -17.096 -20.556 1.00 0.00 H new ATOM 471 N GLN B 20 -8.081 -12.379 -19.015 1.00 0.00 N ATOM 472 CA GLN B 20 -8.351 -10.954 -18.936 1.00 0.00 C ATOM 473 C GLN B 20 -7.123 -10.155 -19.379 1.00 0.00 C ATOM 474 O GLN B 20 -6.017 -10.690 -19.432 1.00 0.00 O ATOM 475 CB GLN B 20 -8.785 -10.555 -17.524 1.00 0.00 C ATOM 476 CG GLN B 20 -7.622 -10.679 -16.537 1.00 0.00 C ATOM 477 CD GLN B 20 -6.826 -9.375 -16.460 1.00 0.00 C ATOM 478 OE1 GLN B 20 -7.191 -8.360 -17.032 1.00 0.00 O ATOM 479 NE2 GLN B 20 -5.722 -9.457 -15.723 1.00 0.00 N ATOM 0 H GLN B 20 -7.298 -12.697 -18.444 1.00 0.00 H new ATOM 0 HA GLN B 20 -9.174 -10.722 -19.612 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -9.154 -9.529 -17.529 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -9.610 -11.189 -17.201 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -8.005 -10.934 -15.549 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -6.965 -11.493 -16.844 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -5.475 -10.337 -15.271 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -5.123 -8.639 -15.609 1.00 0.00 H new ATOM 486 N LYS B 21 -7.360 -8.888 -19.685 1.00 0.00 N ATOM 487 CA LYS B 21 -6.286 -8.011 -20.121 1.00 0.00 C ATOM 488 C LYS B 21 -6.177 -6.829 -19.156 1.00 0.00 C ATOM 489 O LYS B 21 -7.189 -6.276 -18.727 1.00 0.00 O ATOM 490 CB LYS B 21 -6.493 -7.597 -21.579 1.00 0.00 C ATOM 491 CG LYS B 21 -5.675 -8.485 -22.521 1.00 0.00 C ATOM 492 CD LYS B 21 -4.895 -7.641 -23.531 1.00 0.00 C ATOM 493 CE LYS B 21 -5.549 -7.696 -24.913 1.00 0.00 C ATOM 494 NZ LYS B 21 -4.519 -7.821 -25.969 1.00 0.00 N ATOM 0 H LYS B 21 -8.279 -8.448 -19.640 1.00 0.00 H new ATOM 0 HA LYS B 21 -5.330 -8.535 -20.094 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -7.550 -7.666 -21.834 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -6.201 -6.555 -21.710 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -4.983 -9.096 -21.941 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -6.339 -9.169 -23.049 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -4.849 -6.608 -23.188 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -3.868 -8.002 -23.596 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -6.235 -8.542 -24.964 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -6.140 -6.795 -25.078 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -4.980 -7.857 -26.901 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -3.880 -7.001 -25.930 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -3.972 -8.693 -25.819 1.00 0.00 H new ATOM 503 N TRP B 22 -4.939 -6.475 -18.842 1.00 0.00 N ATOM 504 CA TRP B 22 -4.683 -5.368 -17.937 1.00 0.00 C ATOM 505 C TRP B 22 -3.809 -4.349 -18.670 1.00 0.00 C ATOM 506 O TRP B 22 -2.594 -4.516 -18.755 1.00 0.00 O ATOM 507 CB TRP B 22 -4.058 -5.862 -16.631 1.00 0.00 C ATOM 508 CG TRP B 22 -3.214 -4.810 -15.908 1.00 0.00 C ATOM 509 CD1 TRP B 22 -1.929 -4.495 -16.122 1.00 0.00 C ATOM 510 CD2 TRP B 22 -3.649 -3.942 -14.842 1.00 0.00 C ATOM 511 NE1 TRP B 22 -1.506 -3.491 -15.274 1.00 0.00 N ATOM 512 CE2 TRP B 22 -2.586 -3.145 -14.470 1.00 0.00 C ATOM 513 CE3 TRP B 22 -4.902 -3.834 -14.210 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -2.666 -2.183 -13.455 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -4.964 -2.869 -13.198 1.00 0.00 C ATOM 516 CH2 TRP B 22 -3.904 -2.058 -12.812 1.00 0.00 C ATOM 0 H TRP B 22 -4.102 -6.936 -19.199 1.00 0.00 H new ATOM 0 HA TRP B 22 -5.615 -4.882 -17.649 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -4.852 -6.197 -15.964 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -3.434 -6.730 -16.844 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -1.303 -4.967 -16.865 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -0.573 -3.079 -15.243 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -5.748 -4.447 -14.484 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -1.819 -1.571 -13.183 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -5.904 -2.746 -12.680 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -4.034 -1.335 -12.020 1.00 0.00 H new ATOM 526 N HIS B 23 -4.462 -3.315 -19.181 1.00 0.00 N ATOM 527 CA HIS B 23 -3.760 -2.268 -19.904 1.00 0.00 C ATOM 528 C HIS B 23 -3.667 -1.015 -19.031 1.00 0.00 C ATOM 529 O HIS B 23 -4.605 -0.221 -18.977 1.00 0.00 O ATOM 530 CB HIS B 23 -4.424 -2.002 -21.256 1.00 0.00 C ATOM 531 CG HIS B 23 -5.689 -1.180 -21.167 1.00 0.00 C ATOM 532 ND1 HIS B 23 -6.922 -1.733 -20.869 1.00 0.00 N ATOM 533 CD2 HIS B 23 -5.897 0.157 -21.340 1.00 0.00 C ATOM 534 CE1 HIS B 23 -7.825 -0.763 -20.866 1.00 0.00 C ATOM 535 NE2 HIS B 23 -7.187 0.407 -21.158 1.00 0.00 N ATOM 0 H HIS B 23 -5.470 -3.180 -19.108 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.742 -2.592 -20.123 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -3.714 -1.488 -21.904 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -4.655 -2.956 -21.730 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -5.140 0.888 -21.584 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -8.880 -0.878 -20.667 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -7.629 1.324 -21.225 1.00 0.00 H new ATOM 542 N PHE B 24 -2.527 -0.877 -18.372 1.00 0.00 N ATOM 543 CA PHE B 24 -2.299 0.267 -17.504 1.00 0.00 C ATOM 544 C PHE B 24 -1.212 1.180 -18.074 1.00 0.00 C ATOM 545 O PHE B 24 -0.092 0.736 -18.326 1.00 0.00 O ATOM 546 CB PHE B 24 -1.832 -0.281 -16.154 1.00 0.00 C ATOM 547 CG PHE B 24 -1.807 0.760 -15.033 1.00 0.00 C ATOM 548 CD1 PHE B 24 -2.820 1.662 -14.922 1.00 0.00 C ATOM 549 CD2 PHE B 24 -0.776 0.784 -14.149 1.00 0.00 C ATOM 550 CE1 PHE B 24 -2.797 2.629 -13.882 1.00 0.00 C ATOM 551 CE2 PHE B 24 -0.754 1.751 -13.109 1.00 0.00 C ATOM 552 CZ PHE B 24 -1.766 2.653 -12.998 1.00 0.00 C ATOM 0 H PHE B 24 -1.751 -1.537 -18.421 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.215 0.851 -17.411 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.488 -1.100 -15.860 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.832 -0.699 -16.270 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.641 1.643 -15.624 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.027 0.068 -14.237 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.600 3.346 -13.794 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.066 1.770 -12.406 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.750 3.388 -12.207 1.00 0.00 H new ATOM 561 N VAL B 25 -1.579 2.439 -18.261 1.00 0.00 N ATOM 562 CA VAL B 25 -0.648 3.418 -18.797 1.00 0.00 C ATOM 563 C VAL B 25 -0.540 4.596 -17.828 1.00 0.00 C ATOM 564 O VAL B 25 -1.551 5.095 -17.335 1.00 0.00 O ATOM 565 CB VAL B 25 -1.083 3.839 -20.202 1.00 0.00 C ATOM 566 CG1 VAL B 25 -1.093 2.641 -21.154 1.00 0.00 C ATOM 567 CG2 VAL B 25 -2.450 4.526 -20.171 1.00 0.00 C ATOM 0 H VAL B 25 -2.508 2.804 -18.051 1.00 0.00 H new ATOM 0 HA VAL B 25 0.347 2.985 -18.895 1.00 0.00 H new ATOM 0 HB VAL B 25 -0.355 4.559 -20.576 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -1.406 2.967 -22.146 1.00 0.00 H new ATOM 0 HG12 VAL B 25 -0.092 2.213 -21.211 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -1.789 1.888 -20.784 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -2.735 4.815 -21.183 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -3.193 3.839 -19.767 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -2.397 5.414 -19.541 1.00 0.00 H new ATOM 577 N LEU B 26 0.695 5.008 -17.582 1.00 0.00 N ATOM 578 CA LEU B 26 0.949 6.119 -16.679 1.00 0.00 C ATOM 579 C LEU B 26 1.890 7.117 -17.357 1.00 0.00 C ATOM 580 O LEU B 26 3.012 7.327 -16.900 1.00 0.00 O ATOM 581 CB LEU B 26 1.462 5.608 -15.332 1.00 0.00 C ATOM 582 CG LEU B 26 0.510 5.773 -14.145 1.00 0.00 C ATOM 583 CD1 LEU B 26 1.118 5.184 -12.870 1.00 0.00 C ATOM 584 CD2 LEU B 26 0.108 7.237 -13.965 1.00 0.00 C ATOM 0 H LEU B 26 1.531 4.592 -17.992 1.00 0.00 H new ATOM 0 HA LEU B 26 0.023 6.651 -16.460 1.00 0.00 H new ATOM 0 HB2 LEU B 26 1.702 4.550 -15.435 1.00 0.00 H new ATOM 0 HB3 LEU B 26 2.393 6.125 -15.100 1.00 0.00 H new ATOM 0 HG LEU B 26 -0.401 5.213 -14.356 1.00 0.00 H new ATOM 0 HD11 LEU B 26 0.422 5.314 -12.041 1.00 0.00 H new ATOM 0 HD12 LEU B 26 1.313 4.122 -13.017 1.00 0.00 H new ATOM 0 HD13 LEU B 26 2.053 5.696 -12.642 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -0.569 7.327 -13.115 1.00 0.00 H new ATOM 0 HD22 LEU B 26 0.998 7.839 -13.785 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -0.393 7.590 -14.866 1.00 0.00 H new ATOM 609 N GLY B 28 4.494 8.229 -19.639 1.00 0.00 N ATOM 610 CA GLY B 28 5.625 7.638 -20.332 1.00 0.00 C ATOM 611 C GLY B 28 5.827 6.181 -19.909 1.00 0.00 C ATOM 612 O GLY B 28 6.180 5.335 -20.730 1.00 0.00 O ATOM 0 HA2 GLY B 28 5.463 7.689 -21.409 1.00 0.00 H new ATOM 0 HA3 GLY B 28 6.527 8.211 -20.118 1.00 0.00 H new ATOM 616 N TYR B 29 5.596 5.933 -18.628 1.00 0.00 N ATOM 617 CA TYR B 29 5.748 4.594 -18.085 1.00 0.00 C ATOM 618 C TYR B 29 4.482 3.763 -18.311 1.00 0.00 C ATOM 619 O TYR B 29 3.436 4.053 -17.734 1.00 0.00 O ATOM 620 CB TYR B 29 5.967 4.770 -16.582 1.00 0.00 C ATOM 621 CG TYR B 29 7.385 5.205 -16.206 1.00 0.00 C ATOM 622 CD1 TYR B 29 7.926 6.347 -16.762 1.00 0.00 C ATOM 623 CD2 TYR B 29 8.122 4.456 -15.312 1.00 0.00 C ATOM 624 CE1 TYR B 29 9.261 6.757 -16.409 1.00 0.00 C ATOM 625 CE2 TYR B 29 9.457 4.866 -14.958 1.00 0.00 C ATOM 626 CZ TYR B 29 9.960 5.996 -15.524 1.00 0.00 C ATOM 627 OH TYR B 29 11.220 6.383 -15.191 1.00 0.00 O ATOM 0 H TYR B 29 5.305 6.637 -17.950 1.00 0.00 H new ATOM 0 HA TYR B 29 6.575 4.076 -18.570 1.00 0.00 H new ATOM 0 HB2 TYR B 29 5.260 5.509 -16.206 1.00 0.00 H new ATOM 0 HB3 TYR B 29 5.741 3.829 -16.080 1.00 0.00 H new ATOM 0 HD1 TYR B 29 7.348 6.933 -17.462 1.00 0.00 H new ATOM 0 HD2 TYR B 29 7.698 3.563 -14.878 1.00 0.00 H new ATOM 0 HE1 TYR B 29 9.697 7.648 -16.837 1.00 0.00 H new ATOM 0 HE2 TYR B 29 10.045 4.289 -14.259 1.00 0.00 H new ATOM 0 HH TYR B 29 11.599 5.747 -14.549 1.00 0.00 H new ATOM 636 N LYS B 30 4.620 2.749 -19.152 1.00 0.00 N ATOM 637 CA LYS B 30 3.501 1.875 -19.460 1.00 0.00 C ATOM 638 C LYS B 30 3.903 0.424 -19.189 1.00 0.00 C ATOM 639 O LYS B 30 5.052 0.042 -19.411 1.00 0.00 O ATOM 640 CB LYS B 30 3.008 2.120 -20.887 1.00 0.00 C ATOM 641 CG LYS B 30 2.434 3.530 -21.034 1.00 0.00 C ATOM 642 CD LYS B 30 3.244 4.350 -22.040 1.00 0.00 C ATOM 643 CE LYS B 30 2.322 5.105 -23.001 1.00 0.00 C ATOM 644 NZ LYS B 30 3.070 5.534 -24.206 1.00 0.00 N ATOM 0 H LYS B 30 5.490 2.513 -19.630 1.00 0.00 H new ATOM 0 HA LYS B 30 2.654 2.098 -18.812 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.831 1.984 -21.588 1.00 0.00 H new ATOM 0 HB3 LYS B 30 2.246 1.385 -21.143 1.00 0.00 H new ATOM 0 HG2 LYS B 30 1.395 3.471 -21.360 1.00 0.00 H new ATOM 0 HG3 LYS B 30 2.437 4.030 -20.066 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.880 5.058 -21.509 1.00 0.00 H new ATOM 0 HD3 LYS B 30 3.903 3.691 -22.605 1.00 0.00 H new ATOM 0 HE2 LYS B 30 1.488 4.466 -23.291 1.00 0.00 H new ATOM 0 HE3 LYS B 30 1.898 5.975 -22.500 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.431 6.045 -24.848 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.851 6.160 -23.925 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 3.454 4.699 -24.692 1.00 0.00 H new ATOM 653 N CYS B 31 2.935 -0.346 -18.712 1.00 0.00 N ATOM 654 CA CYS B 31 3.174 -1.747 -18.408 1.00 0.00 C ATOM 655 C CYS B 31 1.937 -2.545 -18.824 1.00 0.00 C ATOM 656 O CYS B 31 0.808 -2.102 -18.615 1.00 0.00 O ATOM 657 CB CYS B 31 3.518 -1.954 -16.932 1.00 0.00 C ATOM 658 SG CYS B 31 3.921 -3.679 -16.474 1.00 0.00 S ATOM 0 H CYS B 31 1.984 -0.026 -18.529 1.00 0.00 H new ATOM 0 HA CYS B 31 4.039 -2.102 -18.968 1.00 0.00 H new ATOM 0 HB2 CYS B 31 4.366 -1.318 -16.678 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.676 -1.619 -16.327 1.00 0.00 H new ATOM 662 N GLU B 32 2.191 -3.708 -19.405 1.00 0.00 N ATOM 663 CA GLU B 32 1.113 -4.573 -19.852 1.00 0.00 C ATOM 664 C GLU B 32 1.359 -6.011 -19.390 1.00 0.00 C ATOM 665 O GLU B 32 2.345 -6.633 -19.783 1.00 0.00 O ATOM 666 CB GLU B 32 0.949 -4.506 -21.371 1.00 0.00 C ATOM 667 CG GLU B 32 -0.250 -5.337 -21.831 1.00 0.00 C ATOM 668 CD GLU B 32 -0.606 -5.026 -23.287 1.00 0.00 C ATOM 669 OE1 GLU B 32 -0.553 -5.923 -24.143 1.00 0.00 O ATOM 670 OE2 GLU B 32 -0.950 -3.804 -23.516 1.00 0.00 O ATOM 0 H GLU B 32 3.128 -4.072 -19.577 1.00 0.00 H new ATOM 0 HA GLU B 32 0.183 -4.222 -19.404 1.00 0.00 H new ATOM 0 HB2 GLU B 32 0.817 -3.469 -21.681 1.00 0.00 H new ATOM 0 HB3 GLU B 32 1.855 -4.870 -21.854 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -0.023 -6.398 -21.727 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -1.108 -5.130 -21.191 1.00 0.00 H new ATOM 676 N ILE B 33 0.446 -6.498 -18.562 1.00 0.00 N ATOM 677 CA ILE B 33 0.551 -7.851 -18.044 1.00 0.00 C ATOM 678 C ILE B 33 -0.735 -8.616 -18.361 1.00 0.00 C ATOM 679 O ILE B 33 -1.828 -8.167 -18.022 1.00 0.00 O ATOM 680 CB ILE B 33 0.902 -7.827 -16.554 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.702 -9.070 -16.160 1.00 0.00 C ATOM 682 CG2 ILE B 33 -0.354 -7.658 -15.698 1.00 0.00 C ATOM 683 CD1 ILE B 33 0.774 -10.201 -15.712 1.00 0.00 C ATOM 0 H ILE B 33 -0.370 -5.979 -18.237 1.00 0.00 H new ATOM 0 HA ILE B 33 1.367 -8.384 -18.532 1.00 0.00 H new ATOM 0 HB ILE B 33 1.538 -6.962 -16.366 1.00 0.00 H new ATOM 0 HG12 ILE B 33 2.304 -9.402 -17.006 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.393 -8.822 -15.355 1.00 0.00 H new ATOM 0 HG21 ILE B 33 -0.077 -7.644 -14.644 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.847 -6.721 -15.956 1.00 0.00 H new ATOM 0 HG23 ILE B 33 -1.035 -8.489 -15.883 1.00 0.00 H new ATOM 0 HD11 ILE B 33 1.369 -11.072 -15.438 1.00 0.00 H new ATOM 0 HD12 ILE B 33 0.191 -9.874 -14.851 1.00 0.00 H new ATOM 0 HD13 ILE B 33 0.100 -10.464 -16.528 1.00 0.00 H new ATOM 694 N LEU B 34 -0.560 -9.760 -19.006 1.00 0.00 N ATOM 695 CA LEU B 34 -1.694 -10.593 -19.373 1.00 0.00 C ATOM 696 C LEU B 34 -1.565 -11.954 -18.686 1.00 0.00 C ATOM 697 O LEU B 34 -0.457 -12.456 -18.499 1.00 0.00 O ATOM 698 CB LEU B 34 -1.824 -10.681 -20.895 1.00 0.00 C ATOM 699 CG LEU B 34 -0.954 -11.736 -21.582 1.00 0.00 C ATOM 700 CD1 LEU B 34 0.527 -11.516 -21.268 1.00 0.00 C ATOM 701 CD2 LEU B 34 -1.414 -13.149 -21.215 1.00 0.00 C ATOM 0 H LEU B 34 0.349 -10.130 -19.284 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.624 -10.146 -19.023 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -2.867 -10.883 -21.140 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -1.580 -9.706 -21.318 1.00 0.00 H new ATOM 0 HG LEU B 34 -1.073 -11.628 -22.660 1.00 0.00 H new ATOM 0 HD11 LEU B 34 1.122 -12.280 -21.769 1.00 0.00 H new ATOM 0 HD12 LEU B 34 0.831 -10.530 -21.620 1.00 0.00 H new ATOM 0 HD13 LEU B 34 0.684 -11.581 -20.191 1.00 0.00 H new ATOM 0 HD21 LEU B 34 -0.779 -13.880 -21.716 1.00 0.00 H new ATOM 0 HD22 LEU B 34 -1.343 -13.286 -20.136 1.00 0.00 H new ATOM 0 HD23 LEU B 34 -2.448 -13.289 -21.531 1.00 0.00 H new ATOM 712 N ALA B 35 -2.712 -12.512 -18.330 1.00 0.00 N ATOM 713 CA ALA B 35 -2.741 -13.805 -17.668 1.00 0.00 C ATOM 714 C ALA B 35 -3.364 -14.840 -18.608 1.00 0.00 C ATOM 715 O ALA B 35 -4.159 -15.675 -18.178 1.00 0.00 O ATOM 716 CB ALA B 35 -3.502 -13.685 -16.347 1.00 0.00 C ATOM 0 H ALA B 35 -3.628 -12.093 -18.487 1.00 0.00 H new ATOM 0 HA ALA B 35 -1.730 -14.139 -17.433 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -3.524 -14.655 -15.850 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -3.003 -12.959 -15.704 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -4.522 -13.355 -16.543 1.00 0.00 H new