USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 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= -0.677 K(o=-0.68,f=-2) USER MOD Single : A 16 THR OG1 : rot -69:sc= 1.15 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.453 K(o=-0.45,f=-1.6) 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 38:sc= 0.139 USER MOD Single : B 15 ASN : amide:sc= -0.908 K(o=-0.91,f=-3!) USER MOD Single : B 16 THR OG1 : rot 56:sc= 0.378 USER MOD Single : B 20 GLN : amide:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HD1:sc= -0.0117 X(o=-0.012,f=-0.0058) 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 18.843 -3.513 -19.973 1.00 0.00 N ATOM 16 CA ALA A 13 19.718 -2.767 -20.861 1.00 0.00 C ATOM 17 C ALA A 13 19.190 -2.866 -22.293 1.00 0.00 C ATOM 18 O ALA A 13 19.422 -3.864 -22.975 1.00 0.00 O ATOM 19 CB ALA A 13 21.148 -3.292 -20.729 1.00 0.00 C ATOM 0 HA ALA A 13 19.732 -1.712 -20.588 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.804 -2.732 -21.395 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.487 -3.171 -19.700 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.174 -4.348 -20.997 1.00 0.00 H new ATOM 25 N LEU A 14 18.490 -1.821 -22.707 1.00 0.00 N ATOM 26 CA LEU A 14 17.927 -1.778 -24.046 1.00 0.00 C ATOM 27 C LEU A 14 18.211 -0.412 -24.671 1.00 0.00 C ATOM 28 O LEU A 14 17.286 0.333 -24.992 1.00 0.00 O ATOM 29 CB LEU A 14 16.442 -2.143 -24.014 1.00 0.00 C ATOM 30 CG LEU A 14 15.722 -2.140 -25.365 1.00 0.00 C ATOM 31 CD1 LEU A 14 16.292 -3.214 -26.292 1.00 0.00 C ATOM 32 CD2 LEU A 14 14.209 -2.287 -25.180 1.00 0.00 C ATOM 0 H LEU A 14 18.299 -0.996 -22.138 1.00 0.00 H new ATOM 0 HA LEU A 14 18.402 -2.524 -24.683 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.341 -3.135 -23.573 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.931 -1.446 -23.350 1.00 0.00 H new ATOM 0 HG LEU A 14 15.897 -1.176 -25.843 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.763 -3.190 -27.245 1.00 0.00 H new ATOM 0 HD12 LEU A 14 17.352 -3.024 -26.461 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.168 -4.195 -25.832 1.00 0.00 H new ATOM 0 HD21 LEU A 14 13.721 -2.282 -26.155 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.994 -3.227 -24.672 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.833 -1.457 -24.582 1.00 0.00 H new ATOM 43 N ASN A 15 19.496 -0.124 -24.826 1.00 0.00 N ATOM 44 CA ASN A 15 19.915 1.141 -25.407 1.00 0.00 C ATOM 45 C ASN A 15 21.193 0.925 -26.219 1.00 0.00 C ATOM 46 O ASN A 15 22.119 0.257 -25.761 1.00 0.00 O ATOM 47 CB ASN A 15 20.212 2.175 -24.320 1.00 0.00 C ATOM 48 CG ASN A 15 21.334 1.694 -23.398 1.00 0.00 C ATOM 49 OD1 ASN A 15 22.508 1.742 -23.727 1.00 0.00 O ATOM 50 ND2 ASN A 15 20.909 1.227 -22.228 1.00 0.00 N ATOM 0 H ASN A 15 20.260 -0.745 -24.559 1.00 0.00 H new ATOM 0 HA ASN A 15 19.106 1.507 -26.039 1.00 0.00 H new ATOM 0 HB2 ASN A 15 20.496 3.121 -24.781 1.00 0.00 H new ATOM 0 HB3 ASN A 15 19.311 2.362 -23.735 1.00 0.00 H new ATOM 0 HD21 ASN A 15 21.581 0.881 -21.543 1.00 0.00 H new ATOM 0 HD22 ASN A 15 19.911 1.215 -22.016 1.00 0.00 H new ATOM 56 N THR A 16 21.204 1.506 -27.411 1.00 0.00 N ATOM 57 CA THR A 16 22.354 1.385 -28.290 1.00 0.00 C ATOM 58 C THR A 16 22.712 2.746 -28.891 1.00 0.00 C ATOM 59 O THR A 16 22.722 2.906 -30.111 1.00 0.00 O ATOM 60 CB THR A 16 22.036 0.321 -29.342 1.00 0.00 C ATOM 61 OG1 THR A 16 23.113 0.417 -30.271 1.00 0.00 O ATOM 62 CG2 THR A 16 20.798 0.668 -30.170 1.00 0.00 C ATOM 0 H THR A 16 20.435 2.061 -27.787 1.00 0.00 H new ATOM 0 HA THR A 16 23.239 1.065 -27.741 1.00 0.00 H new ATOM 0 HB THR A 16 21.887 -0.641 -28.851 1.00 0.00 H new ATOM 0 HG1 THR A 16 23.052 1.266 -30.756 1.00 0.00 H new ATOM 0 HG21 THR A 16 20.617 -0.120 -30.901 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.934 0.758 -29.512 1.00 0.00 H new ATOM 0 HG23 THR A 16 20.960 1.614 -30.688 1.00 0.00 H new ATOM 84 N ALA A 18 21.485 5.279 -29.913 1.00 0.00 N ATOM 85 CA ALA A 18 20.295 5.900 -30.471 1.00 0.00 C ATOM 86 C ALA A 18 19.438 6.462 -29.336 1.00 0.00 C ATOM 87 O ALA A 18 19.315 7.678 -29.190 1.00 0.00 O ATOM 88 CB ALA A 18 19.538 4.879 -31.322 1.00 0.00 C ATOM 0 HA ALA A 18 20.566 6.731 -31.122 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.646 5.344 -31.741 1.00 0.00 H new ATOM 0 HB2 ALA A 18 20.180 4.533 -32.132 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.248 4.031 -30.701 1.00 0.00 H new ATOM 94 N VAL A 19 18.867 5.552 -28.561 1.00 0.00 N ATOM 95 CA VAL A 19 18.025 5.942 -27.443 1.00 0.00 C ATOM 96 C VAL A 19 18.531 5.265 -26.168 1.00 0.00 C ATOM 97 O VAL A 19 19.414 4.410 -26.223 1.00 0.00 O ATOM 98 CB VAL A 19 16.562 5.616 -27.752 1.00 0.00 C ATOM 99 CG1 VAL A 19 16.060 6.429 -28.947 1.00 0.00 C ATOM 100 CG2 VAL A 19 16.372 4.117 -27.989 1.00 0.00 C ATOM 0 H VAL A 19 18.971 4.545 -28.685 1.00 0.00 H new ATOM 0 HA VAL A 19 18.078 7.019 -27.282 1.00 0.00 H new ATOM 0 HB VAL A 19 15.966 5.895 -26.883 1.00 0.00 H new ATOM 0 HG11 VAL A 19 15.018 6.178 -29.146 1.00 0.00 H new ATOM 0 HG12 VAL A 19 16.141 7.493 -28.723 1.00 0.00 H new ATOM 0 HG13 VAL A 19 16.663 6.196 -29.825 1.00 0.00 H new ATOM 0 HG21 VAL A 19 15.324 3.913 -28.206 1.00 0.00 H new ATOM 0 HG22 VAL A 19 16.986 3.801 -28.833 1.00 0.00 H new ATOM 0 HG23 VAL A 19 16.671 3.567 -27.097 1.00 0.00 H new ATOM 110 N GLN A 20 17.951 5.673 -25.049 1.00 0.00 N ATOM 111 CA GLN A 20 18.332 5.118 -23.762 1.00 0.00 C ATOM 112 C GLN A 20 17.108 4.539 -23.050 1.00 0.00 C ATOM 113 O GLN A 20 16.537 5.180 -22.169 1.00 0.00 O ATOM 114 CB GLN A 20 19.025 6.170 -22.894 1.00 0.00 C ATOM 115 CG GLN A 20 18.173 7.435 -22.781 1.00 0.00 C ATOM 116 CD GLN A 20 18.978 8.586 -22.174 1.00 0.00 C ATOM 117 OE1 GLN A 20 20.086 8.416 -21.692 1.00 0.00 O ATOM 118 NE2 GLN A 20 18.360 9.763 -22.223 1.00 0.00 N ATOM 0 H GLN A 20 17.219 6.382 -25.007 1.00 0.00 H new ATOM 0 HA GLN A 20 19.044 4.311 -23.933 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.210 5.762 -21.900 1.00 0.00 H new ATOM 0 HB3 GLN A 20 19.996 6.418 -23.323 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.809 7.722 -23.768 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.297 7.234 -22.164 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.432 9.835 -22.641 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.814 10.594 -21.843 1.00 0.00 H new ATOM 125 N LYS A 21 16.742 3.333 -23.457 1.00 0.00 N ATOM 126 CA LYS A 21 15.596 2.661 -22.869 1.00 0.00 C ATOM 127 C LYS A 21 16.083 1.513 -21.982 1.00 0.00 C ATOM 128 O LYS A 21 17.144 0.943 -22.226 1.00 0.00 O ATOM 129 CB LYS A 21 14.615 2.221 -23.958 1.00 0.00 C ATOM 130 CG LYS A 21 13.425 1.472 -23.355 1.00 0.00 C ATOM 131 CD LYS A 21 12.157 1.701 -24.180 1.00 0.00 C ATOM 132 CE LYS A 21 12.032 0.659 -25.295 1.00 0.00 C ATOM 133 NZ LYS A 21 11.267 -0.516 -24.821 1.00 0.00 N ATOM 0 H LYS A 21 17.219 2.804 -24.187 1.00 0.00 H new ATOM 0 HA LYS A 21 15.040 3.347 -22.229 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.260 3.093 -24.506 1.00 0.00 H new ATOM 0 HB3 LYS A 21 15.127 1.580 -24.676 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.647 0.406 -23.311 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.262 1.806 -22.330 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.283 1.651 -23.531 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.176 2.701 -24.613 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.535 1.100 -26.159 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.024 0.347 -25.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.191 -1.213 -25.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.757 -0.945 -24.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.315 -0.216 -24.530 1.00 0.00 H new ATOM 142 N TRP A 22 15.283 1.209 -20.970 1.00 0.00 N ATOM 143 CA TRP A 22 15.619 0.140 -20.045 1.00 0.00 C ATOM 144 C TRP A 22 14.413 -0.795 -19.945 1.00 0.00 C ATOM 145 O TRP A 22 13.314 -0.363 -19.602 1.00 0.00 O ATOM 146 CB TRP A 22 16.053 0.704 -18.690 1.00 0.00 C ATOM 147 CG TRP A 22 15.359 2.014 -18.311 1.00 0.00 C ATOM 148 CD1 TRP A 22 14.103 2.392 -18.585 1.00 0.00 C ATOM 149 CD2 TRP A 22 15.938 3.109 -17.571 1.00 0.00 C ATOM 150 NE1 TRP A 22 13.831 3.647 -18.079 1.00 0.00 N ATOM 151 CE2 TRP A 22 14.982 4.097 -17.443 1.00 0.00 C ATOM 152 CE3 TRP A 22 17.226 3.262 -17.029 1.00 0.00 C ATOM 153 CZ2 TRP A 22 15.214 5.306 -16.776 1.00 0.00 C ATOM 154 CZ3 TRP A 22 17.442 4.475 -16.365 1.00 0.00 C ATOM 155 CH2 TRP A 22 16.490 5.480 -16.227 1.00 0.00 C ATOM 0 H TRP A 22 14.403 1.685 -20.771 1.00 0.00 H new ATOM 0 HA TRP A 22 16.473 -0.431 -20.409 1.00 0.00 H new ATOM 0 HB2 TRP A 22 15.852 -0.038 -17.918 1.00 0.00 H new ATOM 0 HB3 TRP A 22 17.131 0.866 -18.704 1.00 0.00 H new ATOM 0 HD1 TRP A 22 13.393 1.790 -19.133 1.00 0.00 H new ATOM 0 HE1 TRP A 22 12.948 4.151 -18.157 1.00 0.00 H new ATOM 0 HE3 TRP A 22 17.989 2.503 -17.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 14.449 6.064 -16.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 18.416 4.643 -15.929 1.00 0.00 H new ATOM 0 HH2 TRP A 22 16.734 6.390 -15.699 1.00 0.00 H new ATOM 165 N HIS A 23 14.660 -2.061 -20.251 1.00 0.00 N ATOM 166 CA HIS A 23 13.608 -3.062 -20.200 1.00 0.00 C ATOM 167 C HIS A 23 13.715 -3.853 -18.895 1.00 0.00 C ATOM 168 O HIS A 23 14.705 -4.546 -18.664 1.00 0.00 O ATOM 169 CB HIS A 23 13.647 -3.956 -21.441 1.00 0.00 C ATOM 170 CG HIS A 23 12.353 -4.683 -21.715 1.00 0.00 C ATOM 171 ND1 HIS A 23 11.131 -4.038 -21.787 1.00 0.00 N ATOM 172 CD2 HIS A 23 12.103 -6.006 -21.937 1.00 0.00 C ATOM 173 CE1 HIS A 23 10.194 -4.941 -22.039 1.00 0.00 C ATOM 174 NE2 HIS A 23 10.798 -6.160 -22.131 1.00 0.00 N ATOM 0 H HIS A 23 15.573 -2.416 -20.535 1.00 0.00 H new ATOM 0 HA HIS A 23 12.634 -2.572 -20.208 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.899 -3.346 -22.308 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.446 -4.689 -21.323 1.00 0.00 H new ATOM 0 HD2 HIS A 23 12.841 -6.794 -21.952 1.00 0.00 H new ATOM 0 HE1 HIS A 23 9.138 -4.746 -22.152 1.00 0.00 H new ATOM 0 HE2 HIS A 23 10.326 -7.044 -22.318 1.00 0.00 H new ATOM 181 N PHE A 24 12.681 -3.726 -18.075 1.00 0.00 N ATOM 182 CA PHE A 24 12.647 -4.420 -16.800 1.00 0.00 C ATOM 183 C PHE A 24 11.477 -5.405 -16.743 1.00 0.00 C ATOM 184 O PHE A 24 10.331 -5.001 -16.550 1.00 0.00 O ATOM 185 CB PHE A 24 12.457 -3.357 -15.717 1.00 0.00 C ATOM 186 CG PHE A 24 12.004 -3.917 -14.367 1.00 0.00 C ATOM 187 CD1 PHE A 24 12.928 -4.342 -13.462 1.00 0.00 C ATOM 188 CD2 PHE A 24 10.680 -3.992 -14.071 1.00 0.00 C ATOM 189 CE1 PHE A 24 12.508 -4.862 -12.210 1.00 0.00 C ATOM 190 CE2 PHE A 24 10.259 -4.513 -12.819 1.00 0.00 C ATOM 191 CZ PHE A 24 11.182 -4.937 -11.915 1.00 0.00 C ATOM 0 H PHE A 24 11.861 -3.152 -18.270 1.00 0.00 H new ATOM 0 HA PHE A 24 13.569 -4.984 -16.659 1.00 0.00 H new ATOM 0 HB2 PHE A 24 13.396 -2.821 -15.580 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.722 -2.629 -16.062 1.00 0.00 H new ATOM 0 HD1 PHE A 24 13.981 -4.283 -13.697 1.00 0.00 H new ATOM 0 HD2 PHE A 24 9.947 -3.655 -14.789 1.00 0.00 H new ATOM 0 HE1 PHE A 24 13.241 -5.198 -11.492 1.00 0.00 H new ATOM 0 HE2 PHE A 24 9.206 -4.572 -12.585 1.00 0.00 H new ATOM 0 HZ PHE A 24 10.862 -5.333 -10.963 1.00 0.00 H new ATOM 200 N VAL A 25 11.806 -6.676 -16.913 1.00 0.00 N ATOM 201 CA VAL A 25 10.796 -7.721 -16.883 1.00 0.00 C ATOM 202 C VAL A 25 11.238 -8.824 -15.920 1.00 0.00 C ATOM 203 O VAL A 25 12.305 -9.414 -16.092 1.00 0.00 O ATOM 204 CB VAL A 25 10.534 -8.235 -18.300 1.00 0.00 C ATOM 205 CG1 VAL A 25 10.032 -7.110 -19.207 1.00 0.00 C ATOM 206 CG2 VAL A 25 11.785 -8.894 -18.885 1.00 0.00 C ATOM 0 H VAL A 25 12.758 -7.007 -17.072 1.00 0.00 H new ATOM 0 HA VAL A 25 9.849 -7.327 -16.513 1.00 0.00 H new ATOM 0 HB VAL A 25 9.753 -8.993 -18.242 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.854 -7.502 -20.208 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.103 -6.705 -18.805 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.781 -6.320 -19.255 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.571 -9.250 -19.893 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.596 -8.167 -18.922 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.080 -9.735 -18.258 1.00 0.00 H new ATOM 216 N LEU A 26 10.397 -9.070 -14.926 1.00 0.00 N ATOM 217 CA LEU A 26 10.687 -10.091 -13.934 1.00 0.00 C ATOM 218 C LEU A 26 9.399 -10.464 -13.200 1.00 0.00 C ATOM 219 O LEU A 26 8.457 -9.675 -13.151 1.00 0.00 O ATOM 220 CB LEU A 26 11.813 -9.632 -13.006 1.00 0.00 C ATOM 221 CG LEU A 26 11.393 -8.749 -11.828 1.00 0.00 C ATOM 222 CD1 LEU A 26 11.006 -9.600 -10.617 1.00 0.00 C ATOM 223 CD2 LEU A 26 12.484 -7.731 -11.489 1.00 0.00 C ATOM 0 H LEU A 26 9.514 -8.579 -14.786 1.00 0.00 H new ATOM 0 HA LEU A 26 11.053 -10.997 -14.417 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.315 -10.516 -12.611 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.547 -9.087 -13.600 1.00 0.00 H new ATOM 0 HG LEU A 26 10.508 -8.185 -12.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.712 -8.949 -9.794 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.172 -10.251 -10.881 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.858 -10.208 -10.312 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.160 -7.117 -10.649 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.401 -8.256 -11.222 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.669 -7.094 -12.354 1.00 0.00 H new ATOM 248 N GLY A 28 6.634 -11.603 -13.603 1.00 0.00 N ATOM 249 CA GLY A 28 5.564 -11.838 -14.558 1.00 0.00 C ATOM 250 C GLY A 28 5.157 -10.539 -15.256 1.00 0.00 C ATOM 251 O GLY A 28 4.893 -10.531 -16.458 1.00 0.00 O ATOM 0 HA2 GLY A 28 5.888 -12.568 -15.300 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.702 -12.265 -14.046 1.00 0.00 H new ATOM 255 N TYR A 29 5.117 -9.470 -14.473 1.00 0.00 N ATOM 256 CA TYR A 29 4.746 -8.168 -15.001 1.00 0.00 C ATOM 257 C TYR A 29 5.919 -7.523 -15.742 1.00 0.00 C ATOM 258 O TYR A 29 7.044 -7.518 -15.246 1.00 0.00 O ATOM 259 CB TYR A 29 4.390 -7.307 -13.787 1.00 0.00 C ATOM 260 CG TYR A 29 3.011 -7.606 -13.196 1.00 0.00 C ATOM 261 CD1 TYR A 29 2.744 -8.849 -12.658 1.00 0.00 C ATOM 262 CD2 TYR A 29 2.032 -6.632 -13.201 1.00 0.00 C ATOM 263 CE1 TYR A 29 1.446 -9.130 -12.102 1.00 0.00 C ATOM 264 CE2 TYR A 29 0.734 -6.913 -12.644 1.00 0.00 C ATOM 265 CZ TYR A 29 0.505 -8.147 -12.122 1.00 0.00 C ATOM 266 OH TYR A 29 -0.721 -8.413 -11.597 1.00 0.00 O ATOM 0 H TYR A 29 5.336 -9.479 -13.477 1.00 0.00 H new ATOM 0 HA TYR A 29 3.919 -8.260 -15.705 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.145 -7.456 -13.015 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.431 -6.256 -14.075 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.509 -9.611 -12.654 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.240 -5.660 -13.623 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.224 -10.099 -11.679 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.040 -6.160 -12.641 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.291 -7.620 -11.678 1.00 0.00 H new ATOM 275 N LYS A 30 5.614 -6.995 -16.918 1.00 0.00 N ATOM 276 CA LYS A 30 6.628 -6.348 -17.733 1.00 0.00 C ATOM 277 C LYS A 30 6.281 -4.867 -17.893 1.00 0.00 C ATOM 278 O LYS A 30 5.245 -4.526 -18.465 1.00 0.00 O ATOM 279 CB LYS A 30 6.799 -7.087 -19.062 1.00 0.00 C ATOM 280 CG LYS A 30 5.508 -7.043 -19.883 1.00 0.00 C ATOM 281 CD LYS A 30 5.415 -8.248 -20.823 1.00 0.00 C ATOM 282 CE LYS A 30 4.127 -8.202 -21.646 1.00 0.00 C ATOM 283 NZ LYS A 30 4.342 -8.809 -22.978 1.00 0.00 N ATOM 0 H LYS A 30 4.679 -7.002 -17.326 1.00 0.00 H new ATOM 0 HA LYS A 30 7.599 -6.396 -17.241 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.612 -6.636 -19.631 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.079 -8.123 -18.873 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.647 -7.032 -19.214 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.473 -6.121 -20.463 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.277 -8.261 -21.490 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.447 -9.170 -20.243 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.334 -8.734 -21.121 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.797 -7.169 -21.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.458 -8.770 -23.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.084 -8.284 -23.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.635 -9.800 -22.865 1.00 0.00 H new ATOM 292 N CYS A 31 7.165 -4.026 -17.378 1.00 0.00 N ATOM 293 CA CYS A 31 6.963 -2.588 -17.456 1.00 0.00 C ATOM 294 C CYS A 31 8.056 -1.998 -18.350 1.00 0.00 C ATOM 295 O CYS A 31 9.244 -2.190 -18.093 1.00 0.00 O ATOM 296 CB CYS A 31 6.950 -1.943 -16.069 1.00 0.00 C ATOM 297 SG CYS A 31 5.790 -2.706 -14.878 1.00 0.00 S ATOM 0 H CYS A 31 8.023 -4.312 -16.905 1.00 0.00 H new ATOM 0 HA CYS A 31 5.986 -2.378 -17.891 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.957 -1.988 -15.654 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.696 -0.888 -16.177 1.00 0.00 H new ATOM 301 N GLU A 32 7.615 -1.293 -19.381 1.00 0.00 N ATOM 302 CA GLU A 32 8.541 -0.674 -20.315 1.00 0.00 C ATOM 303 C GLU A 32 8.375 0.847 -20.298 1.00 0.00 C ATOM 304 O GLU A 32 7.331 1.366 -20.689 1.00 0.00 O ATOM 305 CB GLU A 32 8.349 -1.230 -21.727 1.00 0.00 C ATOM 306 CG GLU A 32 6.933 -0.954 -22.237 1.00 0.00 C ATOM 307 CD GLU A 32 6.666 -1.703 -23.545 1.00 0.00 C ATOM 308 OE1 GLU A 32 6.458 -2.926 -23.528 1.00 0.00 O ATOM 309 OE2 GLU A 32 6.677 -0.969 -24.606 1.00 0.00 O ATOM 0 H GLU A 32 6.629 -1.136 -19.591 1.00 0.00 H new ATOM 0 HA GLU A 32 9.557 -0.913 -20.001 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.077 -0.779 -22.401 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.537 -2.304 -21.728 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.206 -1.258 -21.484 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.801 0.117 -22.393 1.00 0.00 H new ATOM 315 N ILE A 33 9.421 1.519 -19.838 1.00 0.00 N ATOM 316 CA ILE A 33 9.405 2.969 -19.764 1.00 0.00 C ATOM 317 C ILE A 33 10.508 3.535 -20.661 1.00 0.00 C ATOM 318 O ILE A 33 11.560 2.917 -20.821 1.00 0.00 O ATOM 319 CB ILE A 33 9.497 3.433 -18.309 1.00 0.00 C ATOM 320 CG1 ILE A 33 8.304 2.926 -17.496 1.00 0.00 C ATOM 321 CG2 ILE A 33 9.642 4.954 -18.227 1.00 0.00 C ATOM 322 CD1 ILE A 33 8.772 2.185 -16.241 1.00 0.00 C ATOM 0 H ILE A 33 10.285 1.085 -19.513 1.00 0.00 H new ATOM 0 HA ILE A 33 8.458 3.358 -20.139 1.00 0.00 H new ATOM 0 HB ILE A 33 10.395 3.000 -17.868 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.670 3.766 -17.212 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.697 2.261 -18.110 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.705 5.258 -17.182 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.548 5.262 -18.750 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.777 5.428 -18.691 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.905 1.835 -15.681 1.00 0.00 H new ATOM 0 HD12 ILE A 33 9.386 1.332 -16.530 1.00 0.00 H new ATOM 0 HD13 ILE A 33 9.359 2.860 -15.618 1.00 0.00 H new ATOM 333 N LEU A 34 10.230 4.702 -21.223 1.00 0.00 N ATOM 334 CA LEU A 34 11.187 5.357 -22.099 1.00 0.00 C ATOM 335 C LEU A 34 11.801 6.554 -21.371 1.00 0.00 C ATOM 336 O LEU A 34 11.131 7.215 -20.579 1.00 0.00 O ATOM 337 CB LEU A 34 10.532 5.719 -23.433 1.00 0.00 C ATOM 338 CG LEU A 34 11.385 5.494 -24.682 1.00 0.00 C ATOM 339 CD1 LEU A 34 10.629 4.663 -25.721 1.00 0.00 C ATOM 340 CD2 LEU A 34 11.874 6.825 -25.258 1.00 0.00 C ATOM 0 H LEU A 34 9.356 5.211 -21.089 1.00 0.00 H new ATOM 0 HA LEU A 34 12.004 4.679 -22.345 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.615 5.138 -23.534 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.242 6.769 -23.400 1.00 0.00 H new ATOM 0 HG LEU A 34 12.268 4.923 -24.394 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.259 4.518 -26.599 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.372 3.693 -25.294 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.717 5.185 -26.011 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.478 6.637 -26.146 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.017 7.442 -25.527 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.476 7.345 -24.513 1.00 0.00 H new ATOM 351 N ALA A 35 13.070 6.798 -21.666 1.00 0.00 N ATOM 352 CA ALA A 35 13.783 7.905 -21.050 1.00 0.00 C ATOM 353 C ALA A 35 14.279 8.855 -22.141 1.00 0.00 C ATOM 354 O ALA A 35 13.812 9.989 -22.241 1.00 0.00 O ATOM 355 CB ALA A 35 14.922 7.361 -20.186 1.00 0.00 C ATOM 0 H ALA A 35 13.623 6.248 -22.323 1.00 0.00 H new ATOM 0 HA ALA A 35 13.121 8.472 -20.395 1.00 0.00 H new ATOM 0 HB1 ALA A 35 15.457 8.191 -19.724 1.00 0.00 H new ATOM 0 HB2 ALA A 35 14.513 6.716 -19.409 1.00 0.00 H new ATOM 0 HB3 ALA A 35 15.609 6.788 -20.809 1.00 0.00 H new ATOM 362 N THR B 12 -8.076 -0.578 -16.409 1.00 0.00 N ATOM 363 CA THR B 12 -9.247 -1.437 -16.457 1.00 0.00 C ATOM 364 C THR B 12 -8.828 -2.908 -16.505 1.00 0.00 C ATOM 365 O THR B 12 -8.026 -3.302 -17.351 1.00 0.00 O ATOM 366 CB THR B 12 -10.098 -1.009 -17.655 1.00 0.00 C ATOM 367 OG1 THR B 12 -10.568 0.288 -17.301 1.00 0.00 O ATOM 368 CG2 THR B 12 -11.373 -1.843 -17.794 1.00 0.00 C ATOM 0 HA THR B 12 -9.851 -1.333 -15.556 1.00 0.00 H new ATOM 0 HB THR B 12 -9.508 -1.092 -18.568 1.00 0.00 H new ATOM 0 HG1 THR B 12 -9.861 0.774 -16.827 1.00 0.00 H new ATOM 0 HG21 THR B 12 -11.940 -1.499 -18.659 1.00 0.00 H new ATOM 0 HG22 THR B 12 -11.109 -2.892 -17.927 1.00 0.00 H new ATOM 0 HG23 THR B 12 -11.979 -1.733 -16.895 1.00 0.00 H new ATOM 376 N ALA B 13 -9.388 -3.680 -15.585 1.00 0.00 N ATOM 377 CA ALA B 13 -9.081 -5.099 -15.511 1.00 0.00 C ATOM 378 C ALA B 13 -10.369 -5.903 -15.691 1.00 0.00 C ATOM 379 O ALA B 13 -11.017 -6.272 -14.712 1.00 0.00 O ATOM 380 CB ALA B 13 -8.384 -5.401 -14.184 1.00 0.00 C ATOM 0 H ALA B 13 -10.052 -3.350 -14.885 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.398 -5.388 -16.310 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -8.154 -6.465 -14.128 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -7.460 -4.826 -14.119 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -9.040 -5.128 -13.358 1.00 0.00 H new ATOM 386 N LEU B 14 -10.703 -6.153 -16.948 1.00 0.00 N ATOM 387 CA LEU B 14 -11.902 -6.908 -17.269 1.00 0.00 C ATOM 388 C LEU B 14 -11.521 -8.132 -18.103 1.00 0.00 C ATOM 389 O LEU B 14 -10.398 -8.228 -18.595 1.00 0.00 O ATOM 390 CB LEU B 14 -12.940 -6.005 -17.939 1.00 0.00 C ATOM 391 CG LEU B 14 -12.784 -5.811 -19.449 1.00 0.00 C ATOM 392 CD1 LEU B 14 -11.336 -5.475 -19.811 1.00 0.00 C ATOM 393 CD2 LEU B 14 -13.299 -7.030 -20.216 1.00 0.00 C ATOM 0 H LEU B 14 -10.164 -5.846 -17.757 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.375 -7.277 -16.359 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -13.930 -6.417 -17.746 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -12.904 -5.026 -17.461 1.00 0.00 H new ATOM 0 HG LEU B 14 -13.397 -4.961 -19.749 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -11.252 -5.342 -20.890 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -11.039 -4.555 -19.308 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -10.684 -6.288 -19.494 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -13.176 -6.865 -21.286 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -12.734 -7.913 -19.918 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -14.355 -7.182 -19.991 1.00 0.00 H new ATOM 404 N ASN B 15 -12.478 -9.039 -18.238 1.00 0.00 N ATOM 405 CA ASN B 15 -12.257 -10.253 -19.004 1.00 0.00 C ATOM 406 C ASN B 15 -13.543 -10.625 -19.745 1.00 0.00 C ATOM 407 O ASN B 15 -14.628 -10.175 -19.377 1.00 0.00 O ATOM 408 CB ASN B 15 -11.884 -11.422 -18.089 1.00 0.00 C ATOM 409 CG ASN B 15 -12.935 -11.620 -16.996 1.00 0.00 C ATOM 410 OD1 ASN B 15 -14.005 -11.033 -17.014 1.00 0.00 O ATOM 411 ND2 ASN B 15 -12.574 -12.479 -16.047 1.00 0.00 N ATOM 0 H ASN B 15 -13.409 -8.957 -17.829 1.00 0.00 H new ATOM 0 HA ASN B 15 -11.441 -10.067 -19.702 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -11.791 -12.334 -18.678 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -10.911 -11.236 -17.634 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -13.208 -12.681 -15.274 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -11.663 -12.936 -16.092 1.00 0.00 H new ATOM 417 N THR B 16 -13.379 -11.442 -20.775 1.00 0.00 N ATOM 418 CA THR B 16 -14.514 -11.880 -21.570 1.00 0.00 C ATOM 419 C THR B 16 -14.428 -13.383 -21.840 1.00 0.00 C ATOM 420 O THR B 16 -14.361 -13.808 -22.993 1.00 0.00 O ATOM 421 CB THR B 16 -14.550 -11.035 -22.845 1.00 0.00 C ATOM 422 OG1 THR B 16 -13.337 -11.364 -23.516 1.00 0.00 O ATOM 423 CG2 THR B 16 -14.423 -9.537 -22.559 1.00 0.00 C ATOM 0 H THR B 16 -12.478 -11.812 -21.077 1.00 0.00 H new ATOM 0 HA THR B 16 -15.453 -11.731 -21.036 1.00 0.00 H new ATOM 0 HB THR B 16 -15.481 -11.225 -23.379 1.00 0.00 H new ATOM 0 HG1 THR B 16 -13.289 -12.334 -23.648 1.00 0.00 H new ATOM 0 HG21 THR B 16 -14.454 -8.983 -23.497 1.00 0.00 H new ATOM 0 HG22 THR B 16 -15.247 -9.217 -21.921 1.00 0.00 H new ATOM 0 HG23 THR B 16 -13.477 -9.342 -22.054 1.00 0.00 H new ATOM 445 N ALA B 18 -12.455 -15.562 -22.317 1.00 0.00 N ATOM 446 CA ALA B 18 -11.120 -15.901 -22.777 1.00 0.00 C ATOM 447 C ALA B 18 -10.146 -15.841 -21.598 1.00 0.00 C ATOM 448 O ALA B 18 -9.940 -16.839 -20.907 1.00 0.00 O ATOM 449 CB ALA B 18 -10.716 -14.960 -23.914 1.00 0.00 C ATOM 0 HA ALA B 18 -11.098 -16.917 -23.171 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -9.714 -15.215 -24.259 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -11.421 -15.063 -24.739 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -10.725 -13.931 -23.555 1.00 0.00 H new ATOM 455 N VAL B 19 -9.575 -14.662 -21.402 1.00 0.00 N ATOM 456 CA VAL B 19 -8.630 -14.459 -20.318 1.00 0.00 C ATOM 457 C VAL B 19 -8.753 -13.025 -19.802 1.00 0.00 C ATOM 458 O VAL B 19 -9.447 -12.203 -20.400 1.00 0.00 O ATOM 459 CB VAL B 19 -7.214 -14.806 -20.786 1.00 0.00 C ATOM 460 CG1 VAL B 19 -6.662 -13.721 -21.712 1.00 0.00 C ATOM 461 CG2 VAL B 19 -6.285 -15.037 -19.593 1.00 0.00 C ATOM 0 H VAL B 19 -9.749 -13.837 -21.976 1.00 0.00 H new ATOM 0 HA VAL B 19 -8.856 -15.125 -19.485 1.00 0.00 H new ATOM 0 HB VAL B 19 -7.265 -15.735 -21.354 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -5.655 -13.992 -22.030 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -7.306 -13.627 -22.586 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -6.631 -12.770 -21.180 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -5.285 -15.282 -19.952 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -6.241 -14.133 -18.986 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -6.666 -15.861 -18.990 1.00 0.00 H new ATOM 471 N GLN B 20 -8.070 -12.766 -18.696 1.00 0.00 N ATOM 472 CA GLN B 20 -8.095 -11.445 -18.092 1.00 0.00 C ATOM 473 C GLN B 20 -6.748 -10.746 -18.290 1.00 0.00 C ATOM 474 O GLN B 20 -5.715 -11.244 -17.846 1.00 0.00 O ATOM 475 CB GLN B 20 -8.458 -11.527 -16.608 1.00 0.00 C ATOM 476 CG GLN B 20 -8.875 -10.157 -16.069 1.00 0.00 C ATOM 477 CD GLN B 20 -8.746 -10.106 -14.546 1.00 0.00 C ATOM 478 OE1 GLN B 20 -9.327 -10.897 -13.821 1.00 0.00 O ATOM 479 NE2 GLN B 20 -7.956 -9.132 -14.101 1.00 0.00 N ATOM 0 H GLN B 20 -7.496 -13.449 -18.203 1.00 0.00 H new ATOM 0 HA GLN B 20 -8.865 -10.854 -18.588 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -9.271 -12.240 -16.468 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -7.605 -11.900 -16.041 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -8.253 -9.381 -16.517 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -9.905 -9.946 -16.358 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -7.499 -8.504 -14.762 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -7.807 -9.014 -13.099 1.00 0.00 H new ATOM 486 N LYS B 21 -6.803 -9.602 -18.956 1.00 0.00 N ATOM 487 CA LYS B 21 -5.600 -8.830 -19.218 1.00 0.00 C ATOM 488 C LYS B 21 -5.803 -7.396 -18.724 1.00 0.00 C ATOM 489 O LYS B 21 -6.888 -6.834 -18.868 1.00 0.00 O ATOM 490 CB LYS B 21 -5.215 -8.923 -20.695 1.00 0.00 C ATOM 491 CG LYS B 21 -6.265 -8.247 -21.580 1.00 0.00 C ATOM 492 CD LYS B 21 -6.346 -8.924 -22.949 1.00 0.00 C ATOM 493 CE LYS B 21 -6.746 -7.921 -24.033 1.00 0.00 C ATOM 494 NZ LYS B 21 -8.194 -8.019 -24.322 1.00 0.00 N ATOM 0 H LYS B 21 -7.662 -9.191 -19.322 1.00 0.00 H new ATOM 0 HA LYS B 21 -4.755 -9.241 -18.666 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -4.245 -8.452 -20.852 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -5.112 -9.969 -20.982 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -7.239 -8.289 -21.092 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -6.016 -7.193 -21.706 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -5.382 -9.368 -23.197 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -7.072 -9.737 -22.915 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -6.502 -6.909 -23.709 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -6.174 -8.111 -24.941 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -8.448 -7.331 -25.060 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -8.418 -8.980 -24.652 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -8.735 -7.815 -23.458 1.00 0.00 H new ATOM 503 N TRP B 22 -4.743 -6.845 -18.154 1.00 0.00 N ATOM 504 CA TRP B 22 -4.791 -5.487 -17.638 1.00 0.00 C ATOM 505 C TRP B 22 -3.779 -4.648 -18.422 1.00 0.00 C ATOM 506 O TRP B 22 -2.572 -4.785 -18.230 1.00 0.00 O ATOM 507 CB TRP B 22 -4.543 -5.465 -16.128 1.00 0.00 C ATOM 508 CG TRP B 22 -3.706 -4.276 -15.652 1.00 0.00 C ATOM 509 CD1 TRP B 22 -2.373 -4.141 -15.679 1.00 0.00 C ATOM 510 CD2 TRP B 22 -4.204 -3.051 -15.072 1.00 0.00 C ATOM 511 NE1 TRP B 22 -1.976 -2.925 -15.163 1.00 0.00 N ATOM 512 CE2 TRP B 22 -3.125 -2.241 -14.782 1.00 0.00 C ATOM 513 CE3 TRP B 22 -5.521 -2.642 -14.803 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -3.254 -0.971 -14.206 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -5.633 -1.370 -14.228 1.00 0.00 C ATOM 516 CH2 TRP B 22 -4.557 -0.543 -13.929 1.00 0.00 C ATOM 0 H TRP B 22 -3.845 -7.314 -18.038 1.00 0.00 H new ATOM 0 HA TRP B 22 -5.783 -5.056 -17.776 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -5.503 -5.450 -15.613 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -4.041 -6.388 -15.839 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -1.694 -4.891 -16.058 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -1.017 -2.589 -15.077 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -6.379 -3.260 -15.022 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -2.394 -0.355 -13.987 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -6.624 -1.007 -14.001 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -4.726 0.427 -13.484 1.00 0.00 H new ATOM 526 N HIS B 23 -4.310 -3.797 -19.287 1.00 0.00 N ATOM 527 CA HIS B 23 -3.469 -2.935 -20.102 1.00 0.00 C ATOM 528 C HIS B 23 -3.716 -1.473 -19.725 1.00 0.00 C ATOM 529 O HIS B 23 -4.633 -0.841 -20.247 1.00 0.00 O ATOM 530 CB HIS B 23 -3.691 -3.210 -21.590 1.00 0.00 C ATOM 531 CG HIS B 23 -3.064 -2.183 -22.504 1.00 0.00 C ATOM 532 ND1 HIS B 23 -3.778 -1.520 -23.488 1.00 0.00 N ATOM 533 CD2 HIS B 23 -1.787 -1.711 -22.571 1.00 0.00 C ATOM 534 CE1 HIS B 23 -2.955 -0.691 -24.114 1.00 0.00 C ATOM 535 NE2 HIS B 23 -1.722 -0.811 -23.544 1.00 0.00 N ATOM 0 H HIS B 23 -5.312 -3.685 -19.442 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.419 -3.152 -19.905 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -3.286 -4.193 -21.832 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -4.763 -3.250 -21.786 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -0.967 -2.018 -21.939 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -3.215 -0.036 -24.932 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -0.887 -0.294 -23.820 1.00 0.00 H new ATOM 542 N PHE B 24 -2.882 -0.980 -18.822 1.00 0.00 N ATOM 543 CA PHE B 24 -2.998 0.396 -18.369 1.00 0.00 C ATOM 544 C PHE B 24 -1.757 1.206 -18.753 1.00 0.00 C ATOM 545 O PHE B 24 -0.631 0.750 -18.564 1.00 0.00 O ATOM 546 CB PHE B 24 -3.116 0.357 -16.844 1.00 0.00 C ATOM 547 CG PHE B 24 -3.390 1.720 -16.206 1.00 0.00 C ATOM 548 CD1 PHE B 24 -2.400 2.653 -16.144 1.00 0.00 C ATOM 549 CD2 PHE B 24 -4.621 2.001 -15.701 1.00 0.00 C ATOM 550 CE1 PHE B 24 -2.655 3.918 -15.551 1.00 0.00 C ATOM 551 CE2 PHE B 24 -4.874 3.266 -15.108 1.00 0.00 C ATOM 552 CZ PHE B 24 -3.885 4.198 -15.047 1.00 0.00 C ATOM 0 H PHE B 24 -2.123 -1.508 -18.392 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.865 0.868 -18.832 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.917 -0.329 -16.569 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.193 -0.048 -16.429 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.422 2.431 -16.545 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.407 1.262 -15.751 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.870 4.658 -15.501 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.851 3.488 -14.706 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.078 5.161 -14.598 1.00 0.00 H new ATOM 561 N VAL B 25 -2.007 2.395 -19.283 1.00 0.00 N ATOM 562 CA VAL B 25 -0.924 3.272 -19.694 1.00 0.00 C ATOM 563 C VAL B 25 -1.072 4.622 -18.990 1.00 0.00 C ATOM 564 O VAL B 25 -2.187 5.074 -18.736 1.00 0.00 O ATOM 565 CB VAL B 25 -0.898 3.392 -21.219 1.00 0.00 C ATOM 566 CG1 VAL B 25 -0.864 2.012 -21.878 1.00 0.00 C ATOM 567 CG2 VAL B 25 -2.088 4.211 -21.724 1.00 0.00 C ATOM 0 H VAL B 25 -2.943 2.771 -19.437 1.00 0.00 H new ATOM 0 HA VAL B 25 0.039 2.855 -19.398 1.00 0.00 H new ATOM 0 HB VAL B 25 0.015 3.918 -21.498 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -0.846 2.127 -22.962 1.00 0.00 H new ATOM 0 HG12 VAL B 25 0.029 1.476 -21.555 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -1.750 1.448 -21.588 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -2.046 4.281 -22.811 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -3.017 3.724 -21.427 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -2.050 5.212 -21.294 1.00 0.00 H new ATOM 577 N LEU B 26 0.069 5.228 -18.694 1.00 0.00 N ATOM 578 CA LEU B 26 0.079 6.518 -18.025 1.00 0.00 C ATOM 579 C LEU B 26 1.095 7.435 -18.709 1.00 0.00 C ATOM 580 O LEU B 26 2.069 7.860 -18.090 1.00 0.00 O ATOM 581 CB LEU B 26 0.324 6.340 -16.525 1.00 0.00 C ATOM 582 CG LEU B 26 -0.685 7.017 -15.596 1.00 0.00 C ATOM 583 CD1 LEU B 26 -0.480 6.571 -14.146 1.00 0.00 C ATOM 584 CD2 LEU B 26 -0.629 8.539 -15.740 1.00 0.00 C ATOM 0 H LEU B 26 0.992 4.850 -18.905 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.895 7.000 -18.112 1.00 0.00 H new ATOM 0 HB2 LEU B 26 0.334 5.273 -16.303 1.00 0.00 H new ATOM 0 HB3 LEU B 26 1.317 6.723 -16.291 1.00 0.00 H new ATOM 0 HG LEU B 26 -1.686 6.702 -15.892 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -1.210 7.067 -13.506 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -0.610 5.491 -14.076 1.00 0.00 H new ATOM 0 HD13 LEU B 26 0.526 6.837 -13.822 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -1.356 8.995 -15.068 1.00 0.00 H new ATOM 0 HD22 LEU B 26 0.371 8.892 -15.486 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -0.861 8.816 -16.768 1.00 0.00 H new ATOM 609 N GLY B 28 4.062 8.183 -20.486 1.00 0.00 N ATOM 610 CA GLY B 28 5.350 7.565 -20.751 1.00 0.00 C ATOM 611 C GLY B 28 5.483 6.235 -20.005 1.00 0.00 C ATOM 612 O GLY B 28 5.874 5.227 -20.590 1.00 0.00 O ATOM 0 HA2 GLY B 28 5.464 7.398 -21.822 1.00 0.00 H new ATOM 0 HA3 GLY B 28 6.151 8.239 -20.446 1.00 0.00 H new ATOM 616 N TYR B 29 5.149 6.277 -18.723 1.00 0.00 N ATOM 617 CA TYR B 29 5.226 5.088 -17.891 1.00 0.00 C ATOM 618 C TYR B 29 3.992 4.204 -18.083 1.00 0.00 C ATOM 619 O TYR B 29 2.936 4.472 -17.511 1.00 0.00 O ATOM 620 CB TYR B 29 5.261 5.587 -16.445 1.00 0.00 C ATOM 621 CG TYR B 29 6.666 5.652 -15.843 1.00 0.00 C ATOM 622 CD1 TYR B 29 7.546 6.634 -16.249 1.00 0.00 C ATOM 623 CD2 TYR B 29 7.053 4.728 -14.893 1.00 0.00 C ATOM 624 CE1 TYR B 29 8.868 6.696 -15.683 1.00 0.00 C ATOM 625 CE2 TYR B 29 8.375 4.790 -14.326 1.00 0.00 C ATOM 626 CZ TYR B 29 9.218 5.770 -14.750 1.00 0.00 C ATOM 627 OH TYR B 29 10.466 5.828 -14.214 1.00 0.00 O ATOM 0 H TYR B 29 4.825 7.115 -18.241 1.00 0.00 H new ATOM 0 HA TYR B 29 6.103 4.494 -18.150 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.813 6.580 -16.403 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.643 4.932 -15.830 1.00 0.00 H new ATOM 0 HD1 TYR B 29 7.243 7.357 -16.992 1.00 0.00 H new ATOM 0 HD2 TYR B 29 6.364 3.959 -14.575 1.00 0.00 H new ATOM 0 HE1 TYR B 29 9.566 7.460 -15.992 1.00 0.00 H new ATOM 0 HE2 TYR B 29 8.690 4.075 -13.581 1.00 0.00 H new ATOM 0 HH TYR B 29 10.575 5.106 -13.561 1.00 0.00 H new ATOM 636 N LYS B 30 4.167 3.168 -18.890 1.00 0.00 N ATOM 637 CA LYS B 30 3.081 2.241 -19.164 1.00 0.00 C ATOM 638 C LYS B 30 3.564 0.810 -18.924 1.00 0.00 C ATOM 639 O LYS B 30 4.670 0.449 -19.324 1.00 0.00 O ATOM 640 CB LYS B 30 2.521 2.475 -20.569 1.00 0.00 C ATOM 641 CG LYS B 30 3.615 2.323 -21.628 1.00 0.00 C ATOM 642 CD LYS B 30 3.129 2.816 -22.992 1.00 0.00 C ATOM 643 CE LYS B 30 3.750 4.171 -23.339 1.00 0.00 C ATOM 644 NZ LYS B 30 4.500 4.087 -24.613 1.00 0.00 N ATOM 0 H LYS B 30 5.044 2.950 -19.363 1.00 0.00 H new ATOM 0 HA LYS B 30 2.250 2.414 -18.481 1.00 0.00 H new ATOM 0 HB2 LYS B 30 1.717 1.766 -20.767 1.00 0.00 H new ATOM 0 HB3 LYS B 30 2.087 3.473 -20.630 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.498 2.886 -21.327 1.00 0.00 H new ATOM 0 HG3 LYS B 30 3.913 1.277 -21.700 1.00 0.00 H new ATOM 0 HD2 LYS B 30 3.387 2.086 -23.759 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.042 2.901 -22.986 1.00 0.00 H new ATOM 0 HE2 LYS B 30 2.968 4.926 -23.420 1.00 0.00 H new ATOM 0 HE3 LYS B 30 4.417 4.488 -22.538 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 4.915 5.015 -24.833 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 5.258 3.381 -24.523 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 3.854 3.806 -25.378 1.00 0.00 H new ATOM 653 N CYS B 31 2.710 0.033 -18.273 1.00 0.00 N ATOM 654 CA CYS B 31 3.036 -1.351 -17.975 1.00 0.00 C ATOM 655 C CYS B 31 1.840 -2.221 -18.364 1.00 0.00 C ATOM 656 O CYS B 31 0.703 -1.915 -18.008 1.00 0.00 O ATOM 657 CB CYS B 31 3.424 -1.538 -16.507 1.00 0.00 C ATOM 658 SG CYS B 31 4.205 -3.146 -16.118 1.00 0.00 S ATOM 0 H CYS B 31 1.793 0.336 -17.944 1.00 0.00 H new ATOM 0 HA CYS B 31 3.908 -1.654 -18.554 1.00 0.00 H new ATOM 0 HB2 CYS B 31 4.109 -0.739 -16.222 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.531 -1.426 -15.893 1.00 0.00 H new ATOM 662 N GLU B 32 2.136 -3.288 -19.091 1.00 0.00 N ATOM 663 CA GLU B 32 1.098 -4.205 -19.533 1.00 0.00 C ATOM 664 C GLU B 32 1.377 -5.615 -19.010 1.00 0.00 C ATOM 665 O GLU B 32 2.459 -6.159 -19.229 1.00 0.00 O ATOM 666 CB GLU B 32 0.976 -4.200 -21.058 1.00 0.00 C ATOM 667 CG GLU B 32 2.274 -4.674 -21.714 1.00 0.00 C ATOM 668 CD GLU B 32 2.213 -4.509 -23.234 1.00 0.00 C ATOM 669 OE1 GLU B 32 1.576 -5.321 -23.921 1.00 0.00 O ATOM 670 OE2 GLU B 32 2.857 -3.492 -23.698 1.00 0.00 O ATOM 0 H GLU B 32 3.080 -3.539 -19.385 1.00 0.00 H new ATOM 0 HA GLU B 32 0.145 -3.869 -19.124 1.00 0.00 H new ATOM 0 HB2 GLU B 32 0.153 -4.847 -21.363 1.00 0.00 H new ATOM 0 HB3 GLU B 32 0.736 -3.195 -21.404 1.00 0.00 H new ATOM 0 HG2 GLU B 32 3.115 -4.106 -21.317 1.00 0.00 H new ATOM 0 HG3 GLU B 32 2.450 -5.720 -21.465 1.00 0.00 H new ATOM 676 N ILE B 33 0.383 -6.166 -18.329 1.00 0.00 N ATOM 677 CA ILE B 33 0.508 -7.502 -17.772 1.00 0.00 C ATOM 678 C ILE B 33 -0.676 -8.354 -18.232 1.00 0.00 C ATOM 679 O ILE B 33 -1.824 -8.050 -17.914 1.00 0.00 O ATOM 680 CB ILE B 33 0.666 -7.438 -16.252 1.00 0.00 C ATOM 681 CG1 ILE B 33 1.253 -8.741 -15.704 1.00 0.00 C ATOM 682 CG2 ILE B 33 -0.660 -7.079 -15.578 1.00 0.00 C ATOM 683 CD1 ILE B 33 0.239 -9.881 -15.800 1.00 0.00 C ATOM 0 H ILE B 33 -0.512 -5.711 -18.150 1.00 0.00 H new ATOM 0 HA ILE B 33 1.412 -7.985 -18.142 1.00 0.00 H new ATOM 0 HB ILE B 33 1.374 -6.643 -16.016 1.00 0.00 H new ATOM 0 HG12 ILE B 33 2.153 -9.002 -16.262 1.00 0.00 H new ATOM 0 HG13 ILE B 33 1.551 -8.601 -14.665 1.00 0.00 H new ATOM 0 HG21 ILE B 33 -0.520 -7.040 -14.498 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.998 -6.106 -15.935 1.00 0.00 H new ATOM 0 HG23 ILE B 33 -1.407 -7.835 -15.820 1.00 0.00 H new ATOM 0 HD11 ILE B 33 0.681 -10.795 -15.404 1.00 0.00 H new ATOM 0 HD12 ILE B 33 -0.649 -9.627 -15.222 1.00 0.00 H new ATOM 0 HD13 ILE B 33 -0.039 -10.034 -16.843 1.00 0.00 H new ATOM 694 N LEU B 34 -0.356 -9.405 -18.974 1.00 0.00 N ATOM 695 CA LEU B 34 -1.380 -10.303 -19.481 1.00 0.00 C ATOM 696 C LEU B 34 -1.341 -11.612 -18.688 1.00 0.00 C ATOM 697 O LEU B 34 -0.282 -12.029 -18.223 1.00 0.00 O ATOM 698 CB LEU B 34 -1.225 -10.494 -20.991 1.00 0.00 C ATOM 699 CG LEU B 34 -0.101 -11.432 -21.436 1.00 0.00 C ATOM 700 CD1 LEU B 34 -0.669 -12.717 -22.044 1.00 0.00 C ATOM 701 CD2 LEU B 34 0.859 -10.722 -22.392 1.00 0.00 C ATOM 0 H LEU B 34 0.598 -9.654 -19.236 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.371 -9.872 -19.338 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -2.167 -10.873 -21.388 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -1.058 -9.518 -21.446 1.00 0.00 H new ATOM 0 HG LEU B 34 0.474 -11.718 -20.556 1.00 0.00 H new ATOM 0 HD11 LEU B 34 0.150 -13.367 -22.352 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -1.280 -13.231 -21.302 1.00 0.00 H new ATOM 0 HD13 LEU B 34 -1.282 -12.469 -22.911 1.00 0.00 H new ATOM 0 HD21 LEU B 34 1.648 -11.411 -22.693 1.00 0.00 H new ATOM 0 HD22 LEU B 34 0.313 -10.388 -23.274 1.00 0.00 H new ATOM 0 HD23 LEU B 34 1.301 -9.861 -21.891 1.00 0.00 H new ATOM 712 N ALA B 35 -2.510 -12.222 -18.558 1.00 0.00 N ATOM 713 CA ALA B 35 -2.625 -13.473 -17.830 1.00 0.00 C ATOM 714 C ALA B 35 -3.058 -14.580 -18.793 1.00 0.00 C ATOM 715 O ALA B 35 -2.224 -15.184 -19.467 1.00 0.00 O ATOM 716 CB ALA B 35 -3.600 -13.299 -16.664 1.00 0.00 C ATOM 0 H ALA B 35 -3.386 -11.872 -18.945 1.00 0.00 H new ATOM 0 HA ALA B 35 -1.662 -13.761 -17.408 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -3.686 -14.239 -16.118 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -3.231 -12.522 -15.994 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -4.579 -13.012 -17.048 1.00 0.00 H new