USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 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 Set 1.1: B 12 THR OG1 : rot 45:sc= 0.846 USER MOD Set 1.2: B 23 HIS : no HD1:sc= -1.93! C(o=-1.1!,f=-0.55!) USER MOD Single : A 15 ASN : amide:sc= -0.447 K(o=-0.45,f=-3.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00173 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -5.55! C(o=-5.5!,f=-6.9!) 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 15 ASN : amide:sc= -1.38 K(o=-1.4,f=-5.9!) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc= -2.06! C(o=-2.1!,f=-2.2!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 20.264 -1.875 -20.994 1.00 0.00 N ATOM 16 CA ALA A 13 19.933 -0.512 -21.374 1.00 0.00 C ATOM 17 C ALA A 13 19.132 -0.530 -22.677 1.00 0.00 C ATOM 18 O ALA A 13 19.350 -1.387 -23.532 1.00 0.00 O ATOM 19 CB ALA A 13 21.217 0.313 -21.490 1.00 0.00 C ATOM 0 HA ALA A 13 19.312 -0.042 -20.612 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.968 1.335 -21.775 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.733 0.319 -20.530 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.865 -0.127 -22.248 1.00 0.00 H new ATOM 25 N LEU A 14 18.221 0.425 -22.787 1.00 0.00 N ATOM 26 CA LEU A 14 17.385 0.530 -23.972 1.00 0.00 C ATOM 27 C LEU A 14 17.541 1.925 -24.580 1.00 0.00 C ATOM 28 O LEU A 14 16.639 2.754 -24.479 1.00 0.00 O ATOM 29 CB LEU A 14 15.937 0.161 -23.642 1.00 0.00 C ATOM 30 CG LEU A 14 15.334 -0.983 -24.457 1.00 0.00 C ATOM 31 CD1 LEU A 14 15.415 -0.690 -25.956 1.00 0.00 C ATOM 32 CD2 LEU A 14 15.988 -2.319 -24.096 1.00 0.00 C ATOM 0 H LEU A 14 18.043 1.134 -22.075 1.00 0.00 H new ATOM 0 HA LEU A 14 17.707 -0.185 -24.729 1.00 0.00 H new ATOM 0 HB2 LEU A 14 15.882 -0.103 -22.586 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.317 1.046 -23.782 1.00 0.00 H new ATOM 0 HG LEU A 14 14.277 -1.064 -24.202 1.00 0.00 H new ATOM 0 HD11 LEU A 14 14.979 -1.519 -26.513 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.865 0.225 -26.178 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.458 -0.566 -26.247 1.00 0.00 H new ATOM 0 HD21 LEU A 14 15.540 -3.116 -24.690 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.057 -2.269 -24.303 1.00 0.00 H new ATOM 0 HD23 LEU A 14 15.833 -2.526 -23.037 1.00 0.00 H new ATOM 43 N ASN A 15 18.694 2.142 -25.195 1.00 0.00 N ATOM 44 CA ASN A 15 18.980 3.423 -25.819 1.00 0.00 C ATOM 45 C ASN A 15 19.629 3.187 -27.185 1.00 0.00 C ATOM 46 O ASN A 15 20.847 3.045 -27.281 1.00 0.00 O ATOM 47 CB ASN A 15 19.952 4.245 -24.970 1.00 0.00 C ATOM 48 CG ASN A 15 20.225 5.606 -25.611 1.00 0.00 C ATOM 49 OD1 ASN A 15 19.747 5.921 -26.689 1.00 0.00 O ATOM 50 ND2 ASN A 15 21.019 6.394 -24.892 1.00 0.00 N ATOM 0 H ASN A 15 19.441 1.452 -25.275 1.00 0.00 H new ATOM 0 HA ASN A 15 18.040 3.966 -25.919 1.00 0.00 H new ATOM 0 HB2 ASN A 15 19.538 4.386 -23.971 1.00 0.00 H new ATOM 0 HB3 ASN A 15 20.889 3.700 -24.853 1.00 0.00 H new ATOM 0 HD21 ASN A 15 21.262 7.323 -25.235 1.00 0.00 H new ATOM 0 HD22 ASN A 15 21.385 6.069 -23.997 1.00 0.00 H new ATOM 56 N THR A 16 18.787 3.152 -28.206 1.00 0.00 N ATOM 57 CA THR A 16 19.262 2.935 -29.562 1.00 0.00 C ATOM 58 C THR A 16 18.616 3.937 -30.521 1.00 0.00 C ATOM 59 O THR A 16 17.560 3.666 -31.089 1.00 0.00 O ATOM 60 CB THR A 16 18.988 1.477 -29.932 1.00 0.00 C ATOM 61 OG1 THR A 16 19.826 0.731 -29.053 1.00 0.00 O ATOM 62 CG2 THR A 16 19.503 1.120 -31.329 1.00 0.00 C ATOM 0 H THR A 16 17.777 3.270 -28.122 1.00 0.00 H new ATOM 0 HA THR A 16 20.336 3.108 -29.636 1.00 0.00 H new ATOM 0 HB THR A 16 17.916 1.286 -29.880 1.00 0.00 H new ATOM 0 HG1 THR A 16 19.709 -0.227 -29.224 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.283 0.074 -31.542 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.013 1.752 -32.070 1.00 0.00 H new ATOM 0 HG23 THR A 16 20.580 1.280 -31.371 1.00 0.00 H new ATOM 84 N ALA A 18 16.551 6.127 -30.684 1.00 0.00 N ATOM 85 CA ALA A 18 15.353 6.689 -30.085 1.00 0.00 C ATOM 86 C ALA A 18 15.706 7.308 -28.732 1.00 0.00 C ATOM 87 O ALA A 18 16.863 7.638 -28.480 1.00 0.00 O ATOM 88 CB ALA A 18 14.282 5.603 -29.968 1.00 0.00 C ATOM 0 HA ALA A 18 14.946 7.481 -30.713 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.383 6.025 -29.518 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.045 5.217 -30.960 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.654 4.791 -29.342 1.00 0.00 H new ATOM 94 N VAL A 19 14.687 7.446 -27.896 1.00 0.00 N ATOM 95 CA VAL A 19 14.875 8.018 -26.575 1.00 0.00 C ATOM 96 C VAL A 19 15.576 6.998 -25.676 1.00 0.00 C ATOM 97 O VAL A 19 15.828 5.868 -26.092 1.00 0.00 O ATOM 98 CB VAL A 19 13.532 8.489 -26.011 1.00 0.00 C ATOM 99 CG1 VAL A 19 12.934 9.599 -26.876 1.00 0.00 C ATOM 100 CG2 VAL A 19 12.558 7.318 -25.870 1.00 0.00 C ATOM 0 H VAL A 19 13.728 7.171 -28.109 1.00 0.00 H new ATOM 0 HA VAL A 19 15.516 8.898 -26.629 1.00 0.00 H new ATOM 0 HB VAL A 19 13.710 8.899 -25.017 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.980 9.916 -26.454 1.00 0.00 H new ATOM 0 HG12 VAL A 19 13.618 10.447 -26.904 1.00 0.00 H new ATOM 0 HG13 VAL A 19 12.777 9.227 -27.888 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.611 7.679 -25.467 1.00 0.00 H new ATOM 0 HG22 VAL A 19 12.388 6.866 -26.847 1.00 0.00 H new ATOM 0 HG23 VAL A 19 12.979 6.573 -25.195 1.00 0.00 H new ATOM 110 N GLN A 20 15.870 7.432 -24.459 1.00 0.00 N ATOM 111 CA GLN A 20 16.536 6.568 -23.497 1.00 0.00 C ATOM 112 C GLN A 20 15.513 5.943 -22.548 1.00 0.00 C ATOM 113 O GLN A 20 14.916 6.636 -21.727 1.00 0.00 O ATOM 114 CB GLN A 20 17.607 7.338 -22.720 1.00 0.00 C ATOM 115 CG GLN A 20 16.971 8.384 -21.801 1.00 0.00 C ATOM 116 CD GLN A 20 18.006 9.416 -21.348 1.00 0.00 C ATOM 117 OE1 GLN A 20 19.096 9.088 -20.908 1.00 0.00 O ATOM 118 NE2 GLN A 20 17.605 10.677 -21.478 1.00 0.00 N ATOM 0 H GLN A 20 15.660 8.370 -24.117 1.00 0.00 H new ATOM 0 HA GLN A 20 17.034 5.766 -24.041 1.00 0.00 H new ATOM 0 HB2 GLN A 20 18.203 6.643 -22.128 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.287 7.827 -23.418 1.00 0.00 H new ATOM 0 HG2 GLN A 20 16.156 8.886 -22.324 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.537 7.893 -20.930 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.679 10.882 -21.854 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.223 11.440 -21.202 1.00 0.00 H new ATOM 125 N LYS A 21 15.343 4.636 -22.692 1.00 0.00 N ATOM 126 CA LYS A 21 14.402 3.909 -21.857 1.00 0.00 C ATOM 127 C LYS A 21 15.087 2.662 -21.294 1.00 0.00 C ATOM 128 O LYS A 21 16.021 2.135 -21.895 1.00 0.00 O ATOM 129 CB LYS A 21 13.118 3.607 -22.634 1.00 0.00 C ATOM 130 CG LYS A 21 13.412 2.743 -23.863 1.00 0.00 C ATOM 131 CD LYS A 21 12.426 3.046 -24.993 1.00 0.00 C ATOM 132 CE LYS A 21 12.313 1.860 -25.954 1.00 0.00 C ATOM 133 NZ LYS A 21 12.710 2.263 -27.322 1.00 0.00 N ATOM 0 H LYS A 21 15.840 4.063 -23.374 1.00 0.00 H new ATOM 0 HA LYS A 21 14.097 4.519 -21.007 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.408 3.094 -21.985 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.649 4.540 -22.945 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.431 2.925 -24.205 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.350 1.688 -23.594 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.446 3.274 -24.574 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.753 3.931 -25.539 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.948 1.044 -25.610 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.289 1.486 -25.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.628 1.447 -27.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.087 3.027 -27.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.694 2.598 -27.313 1.00 0.00 H new ATOM 142 N TRP A 22 14.595 2.226 -20.142 1.00 0.00 N ATOM 143 CA TRP A 22 15.148 1.051 -19.490 1.00 0.00 C ATOM 144 C TRP A 22 14.189 -0.117 -19.726 1.00 0.00 C ATOM 145 O TRP A 22 13.036 0.089 -20.106 1.00 0.00 O ATOM 146 CB TRP A 22 15.409 1.320 -18.006 1.00 0.00 C ATOM 147 CG TRP A 22 16.028 2.689 -17.721 1.00 0.00 C ATOM 148 CD1 TRP A 22 15.419 3.790 -17.259 1.00 0.00 C ATOM 149 CD2 TRP A 22 17.411 3.061 -17.899 1.00 0.00 C ATOM 150 NE1 TRP A 22 16.306 4.840 -17.127 1.00 0.00 N ATOM 151 CE2 TRP A 22 17.555 4.382 -17.528 1.00 0.00 C ATOM 152 CE3 TRP A 22 18.505 2.305 -18.357 1.00 0.00 C ATOM 153 CZ2 TRP A 22 18.778 5.064 -17.578 1.00 0.00 C ATOM 154 CZ3 TRP A 22 19.719 3.001 -18.401 1.00 0.00 C ATOM 155 CH2 TRP A 22 19.881 4.331 -18.031 1.00 0.00 C ATOM 0 H TRP A 22 13.820 2.665 -19.645 1.00 0.00 H new ATOM 0 HA TRP A 22 16.119 0.795 -19.915 1.00 0.00 H new ATOM 0 HB2 TRP A 22 14.468 1.238 -17.462 1.00 0.00 H new ATOM 0 HB3 TRP A 22 16.071 0.546 -17.618 1.00 0.00 H new ATOM 0 HD1 TRP A 22 14.367 3.849 -17.020 1.00 0.00 H new ATOM 0 HE1 TRP A 22 16.085 5.779 -16.796 1.00 0.00 H new ATOM 0 HE3 TRP A 22 18.416 1.270 -18.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 18.865 6.099 -17.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 20.591 2.467 -18.747 1.00 0.00 H new ATOM 0 HH2 TRP A 22 20.853 4.797 -18.093 1.00 0.00 H new ATOM 165 N HIS A 23 14.699 -1.317 -19.493 1.00 0.00 N ATOM 166 CA HIS A 23 13.902 -2.518 -19.675 1.00 0.00 C ATOM 167 C HIS A 23 13.889 -3.328 -18.378 1.00 0.00 C ATOM 168 O HIS A 23 14.918 -3.859 -17.962 1.00 0.00 O ATOM 169 CB HIS A 23 14.404 -3.326 -20.874 1.00 0.00 C ATOM 170 CG HIS A 23 13.773 -4.692 -21.000 1.00 0.00 C ATOM 171 ND1 HIS A 23 12.834 -4.997 -21.969 1.00 0.00 N ATOM 172 CD2 HIS A 23 13.959 -5.830 -20.271 1.00 0.00 C ATOM 173 CE1 HIS A 23 12.475 -6.264 -21.821 1.00 0.00 C ATOM 174 NE2 HIS A 23 13.173 -6.778 -20.768 1.00 0.00 N ATOM 0 H HIS A 23 15.655 -1.484 -19.179 1.00 0.00 H new ATOM 0 HA HIS A 23 12.871 -2.244 -19.901 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.210 -2.762 -21.786 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.485 -3.442 -20.794 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.478 -4.355 -22.677 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.631 -5.941 -19.433 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.757 -6.796 -22.427 1.00 0.00 H new ATOM 181 N PHE A 24 12.712 -3.398 -17.773 1.00 0.00 N ATOM 182 CA PHE A 24 12.551 -4.134 -16.531 1.00 0.00 C ATOM 183 C PHE A 24 11.503 -5.239 -16.680 1.00 0.00 C ATOM 184 O PHE A 24 10.303 -4.971 -16.633 1.00 0.00 O ATOM 185 CB PHE A 24 12.075 -3.134 -15.476 1.00 0.00 C ATOM 186 CG PHE A 24 12.102 -3.677 -14.046 1.00 0.00 C ATOM 187 CD1 PHE A 24 13.282 -3.772 -13.377 1.00 0.00 C ATOM 188 CD2 PHE A 24 10.945 -4.065 -13.445 1.00 0.00 C ATOM 189 CE1 PHE A 24 13.307 -4.277 -12.049 1.00 0.00 C ATOM 190 CE2 PHE A 24 10.970 -4.569 -12.117 1.00 0.00 C ATOM 191 CZ PHE A 24 12.151 -4.664 -11.448 1.00 0.00 C ATOM 0 H PHE A 24 11.861 -2.957 -18.120 1.00 0.00 H new ATOM 0 HA PHE A 24 13.495 -4.601 -16.251 1.00 0.00 H new ATOM 0 HB2 PHE A 24 12.700 -2.243 -15.527 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.058 -2.824 -15.717 1.00 0.00 H new ATOM 0 HD1 PHE A 24 14.200 -3.464 -13.855 1.00 0.00 H new ATOM 0 HD2 PHE A 24 10.008 -3.990 -13.977 1.00 0.00 H new ATOM 0 HE1 PHE A 24 14.244 -4.353 -11.518 1.00 0.00 H new ATOM 0 HE2 PHE A 24 10.052 -4.877 -11.639 1.00 0.00 H new ATOM 0 HZ PHE A 24 12.170 -5.047 -10.438 1.00 0.00 H new ATOM 200 N VAL A 25 11.994 -6.457 -16.855 1.00 0.00 N ATOM 201 CA VAL A 25 11.114 -7.603 -17.012 1.00 0.00 C ATOM 202 C VAL A 25 11.392 -8.609 -15.894 1.00 0.00 C ATOM 203 O VAL A 25 12.536 -9.015 -15.689 1.00 0.00 O ATOM 204 CB VAL A 25 11.277 -8.201 -18.410 1.00 0.00 C ATOM 205 CG1 VAL A 25 10.563 -9.550 -18.515 1.00 0.00 C ATOM 206 CG2 VAL A 25 10.779 -7.231 -19.483 1.00 0.00 C ATOM 0 H VAL A 25 12.990 -6.675 -16.892 1.00 0.00 H new ATOM 0 HA VAL A 25 10.071 -7.299 -16.924 1.00 0.00 H new ATOM 0 HB VAL A 25 12.340 -8.371 -18.580 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.694 -9.954 -19.519 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.985 -10.243 -17.787 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.500 -9.416 -18.314 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.906 -7.681 -20.468 1.00 0.00 H new ATOM 0 HG22 VAL A 25 9.724 -7.015 -19.317 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.352 -6.305 -19.430 1.00 0.00 H new ATOM 216 N LEU A 26 10.328 -8.984 -15.200 1.00 0.00 N ATOM 217 CA LEU A 26 10.443 -9.937 -14.108 1.00 0.00 C ATOM 218 C LEU A 26 9.607 -11.177 -14.429 1.00 0.00 C ATOM 219 O LEU A 26 8.456 -11.280 -14.008 1.00 0.00 O ATOM 220 CB LEU A 26 10.076 -9.274 -12.779 1.00 0.00 C ATOM 221 CG LEU A 26 11.201 -8.511 -12.077 1.00 0.00 C ATOM 222 CD1 LEU A 26 10.663 -7.713 -10.887 1.00 0.00 C ATOM 223 CD2 LEU A 26 12.334 -9.456 -11.669 1.00 0.00 C ATOM 0 H LEU A 26 9.381 -8.645 -15.372 1.00 0.00 H new ATOM 0 HA LEU A 26 11.475 -10.269 -13.998 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.251 -8.584 -12.956 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.708 -10.044 -12.101 1.00 0.00 H new ATOM 0 HG LEU A 26 11.619 -7.794 -12.783 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.483 -7.180 -10.406 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.920 -6.996 -11.236 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.203 -8.394 -10.171 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.120 -8.888 -11.172 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.948 -10.214 -10.987 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.741 -9.940 -12.557 1.00 0.00 H new ATOM 248 N GLY A 28 7.272 -13.040 -16.267 1.00 0.00 N ATOM 249 CA GLY A 28 6.189 -12.803 -17.206 1.00 0.00 C ATOM 250 C GLY A 28 5.803 -11.323 -17.235 1.00 0.00 C ATOM 251 O GLY A 28 5.534 -10.769 -18.299 1.00 0.00 O ATOM 0 HA2 GLY A 28 6.491 -13.123 -18.203 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.323 -13.403 -16.927 1.00 0.00 H new ATOM 255 N TYR A 29 5.787 -10.726 -16.053 1.00 0.00 N ATOM 256 CA TYR A 29 5.438 -9.320 -15.929 1.00 0.00 C ATOM 257 C TYR A 29 6.303 -8.457 -16.851 1.00 0.00 C ATOM 258 O TYR A 29 7.529 -8.549 -16.822 1.00 0.00 O ATOM 259 CB TYR A 29 5.728 -8.940 -14.475 1.00 0.00 C ATOM 260 CG TYR A 29 4.498 -8.976 -13.566 1.00 0.00 C ATOM 261 CD1 TYR A 29 3.778 -10.146 -13.424 1.00 0.00 C ATOM 262 CD2 TYR A 29 4.107 -7.839 -12.889 1.00 0.00 C ATOM 263 CE1 TYR A 29 2.621 -10.179 -12.568 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.949 -7.873 -12.033 1.00 0.00 C ATOM 265 CZ TYR A 29 2.264 -9.041 -11.915 1.00 0.00 C ATOM 266 OH TYR A 29 1.170 -9.073 -11.107 1.00 0.00 O ATOM 0 H TYR A 29 6.010 -11.189 -15.172 1.00 0.00 H new ATOM 0 HA TYR A 29 4.396 -9.158 -16.204 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.482 -9.619 -14.076 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.156 -7.938 -14.450 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.083 -11.036 -13.955 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.669 -6.924 -13.001 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.049 -11.087 -12.447 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.632 -6.990 -11.497 1.00 0.00 H new ATOM 0 HH TYR A 29 1.034 -8.190 -10.705 1.00 0.00 H new ATOM 275 N LYS A 30 5.630 -7.641 -17.646 1.00 0.00 N ATOM 276 CA LYS A 30 6.320 -6.762 -18.576 1.00 0.00 C ATOM 277 C LYS A 30 6.034 -5.306 -18.202 1.00 0.00 C ATOM 278 O LYS A 30 4.919 -4.823 -18.385 1.00 0.00 O ATOM 279 CB LYS A 30 5.951 -7.111 -20.018 1.00 0.00 C ATOM 280 CG LYS A 30 6.902 -8.166 -20.587 1.00 0.00 C ATOM 281 CD LYS A 30 6.124 -9.306 -21.249 1.00 0.00 C ATOM 282 CE LYS A 30 5.730 -8.941 -22.681 1.00 0.00 C ATOM 283 NZ LYS A 30 4.302 -9.247 -22.920 1.00 0.00 N ATOM 0 H LYS A 30 4.613 -7.569 -17.666 1.00 0.00 H new ATOM 0 HA LYS A 30 7.398 -6.904 -18.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.927 -7.482 -20.056 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.988 -6.213 -20.634 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.569 -7.705 -21.316 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.529 -8.564 -19.789 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.732 -10.211 -21.255 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.229 -9.527 -20.667 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.915 -7.881 -22.856 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.350 -9.494 -23.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.051 -8.993 -23.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.135 -10.263 -22.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.714 -8.700 -22.259 1.00 0.00 H new ATOM 292 N CYS A 31 7.062 -4.647 -17.687 1.00 0.00 N ATOM 293 CA CYS A 31 6.936 -3.256 -17.287 1.00 0.00 C ATOM 294 C CYS A 31 8.094 -2.471 -17.904 1.00 0.00 C ATOM 295 O CYS A 31 9.242 -2.625 -17.492 1.00 0.00 O ATOM 296 CB CYS A 31 6.893 -3.107 -15.765 1.00 0.00 C ATOM 297 SG CYS A 31 5.474 -2.143 -15.128 1.00 0.00 S ATOM 0 H CYS A 31 7.986 -5.051 -17.538 1.00 0.00 H new ATOM 0 HA CYS A 31 5.991 -2.855 -17.653 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.869 -4.101 -15.317 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.816 -2.630 -15.434 1.00 0.00 H new ATOM 301 N GLU A 32 7.752 -1.647 -18.884 1.00 0.00 N ATOM 302 CA GLU A 32 8.749 -0.837 -19.563 1.00 0.00 C ATOM 303 C GLU A 32 8.502 0.648 -19.290 1.00 0.00 C ATOM 304 O GLU A 32 7.364 1.111 -19.337 1.00 0.00 O ATOM 305 CB GLU A 32 8.758 -1.125 -21.066 1.00 0.00 C ATOM 306 CG GLU A 32 7.403 -0.797 -21.694 1.00 0.00 C ATOM 307 CD GLU A 32 7.413 -1.079 -23.198 1.00 0.00 C ATOM 308 OE1 GLU A 32 8.455 -0.920 -23.852 1.00 0.00 O ATOM 309 OE2 GLU A 32 6.288 -1.480 -23.686 1.00 0.00 O ATOM 0 H GLU A 32 6.798 -1.523 -19.224 1.00 0.00 H new ATOM 0 HA GLU A 32 9.731 -1.100 -19.170 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.539 -0.536 -21.548 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.998 -2.174 -21.238 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.623 -1.389 -21.215 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.161 0.251 -21.519 1.00 0.00 H new ATOM 315 N ILE A 33 9.588 1.354 -19.011 1.00 0.00 N ATOM 316 CA ILE A 33 9.504 2.777 -18.731 1.00 0.00 C ATOM 317 C ILE A 33 10.205 3.555 -19.847 1.00 0.00 C ATOM 318 O ILE A 33 11.431 3.550 -19.937 1.00 0.00 O ATOM 319 CB ILE A 33 10.049 3.082 -17.334 1.00 0.00 C ATOM 320 CG1 ILE A 33 9.248 2.343 -16.260 1.00 0.00 C ATOM 321 CG2 ILE A 33 10.095 4.589 -17.079 1.00 0.00 C ATOM 322 CD1 ILE A 33 7.793 2.815 -16.240 1.00 0.00 C ATOM 0 H ILE A 33 10.531 0.967 -18.973 1.00 0.00 H new ATOM 0 HA ILE A 33 8.463 3.101 -18.720 1.00 0.00 H new ATOM 0 HB ILE A 33 11.074 2.716 -17.281 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.283 1.270 -16.449 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.702 2.510 -15.283 1.00 0.00 H new ATOM 0 HG21 ILE A 33 10.486 4.777 -16.079 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.742 5.063 -17.817 1.00 0.00 H new ATOM 0 HG23 ILE A 33 9.090 5.002 -17.159 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.246 2.274 -15.468 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.760 3.884 -16.027 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.335 2.624 -17.211 1.00 0.00 H new ATOM 333 N LEU A 34 9.394 4.205 -20.670 1.00 0.00 N ATOM 334 CA LEU A 34 9.921 4.986 -21.777 1.00 0.00 C ATOM 335 C LEU A 34 10.024 6.453 -21.356 1.00 0.00 C ATOM 336 O LEU A 34 9.158 6.962 -20.647 1.00 0.00 O ATOM 337 CB LEU A 34 9.081 4.764 -23.036 1.00 0.00 C ATOM 338 CG LEU A 34 9.522 5.538 -24.280 1.00 0.00 C ATOM 339 CD1 LEU A 34 9.152 4.780 -25.557 1.00 0.00 C ATOM 340 CD2 LEU A 34 8.952 6.959 -24.272 1.00 0.00 C ATOM 0 H LEU A 34 8.377 4.207 -20.592 1.00 0.00 H new ATOM 0 HA LEU A 34 10.928 4.656 -22.032 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.090 3.700 -23.272 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.049 5.032 -22.812 1.00 0.00 H new ATOM 0 HG LEU A 34 10.608 5.626 -24.261 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.476 5.352 -26.426 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.644 3.807 -25.558 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.072 4.640 -25.597 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.280 7.488 -25.167 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.863 6.914 -24.256 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.306 7.488 -23.387 1.00 0.00 H new ATOM 351 N ALA A 35 11.093 7.092 -21.811 1.00 0.00 N ATOM 352 CA ALA A 35 11.320 8.491 -21.491 1.00 0.00 C ATOM 353 C ALA A 35 11.515 9.280 -22.787 1.00 0.00 C ATOM 354 O ALA A 35 11.480 10.510 -22.780 1.00 0.00 O ATOM 355 CB ALA A 35 12.521 8.610 -20.550 1.00 0.00 C ATOM 0 H ALA A 35 11.810 6.667 -22.398 1.00 0.00 H new ATOM 0 HA ALA A 35 10.457 8.912 -20.975 1.00 0.00 H new ATOM 0 HB1 ALA A 35 12.692 9.659 -20.309 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.321 8.055 -19.633 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.406 8.200 -21.036 1.00 0.00 H new ATOM 362 N THR B 12 -9.143 2.191 -19.695 1.00 0.00 N ATOM 363 CA THR B 12 -10.223 1.230 -19.840 1.00 0.00 C ATOM 364 C THR B 12 -9.695 -0.197 -19.673 1.00 0.00 C ATOM 365 O THR B 12 -9.000 -0.711 -20.547 1.00 0.00 O ATOM 366 CB THR B 12 -10.894 1.474 -21.194 1.00 0.00 C ATOM 367 OG1 THR B 12 -9.839 1.319 -22.137 1.00 0.00 O ATOM 368 CG2 THR B 12 -11.343 2.926 -21.371 1.00 0.00 C ATOM 0 HA THR B 12 -10.973 1.359 -19.060 1.00 0.00 H new ATOM 0 HB THR B 12 -11.754 0.813 -21.297 1.00 0.00 H new ATOM 0 HG1 THR B 12 -9.312 0.524 -21.911 1.00 0.00 H new ATOM 0 HG21 THR B 12 -11.812 3.045 -22.347 1.00 0.00 H new ATOM 0 HG22 THR B 12 -12.059 3.183 -20.590 1.00 0.00 H new ATOM 0 HG23 THR B 12 -10.478 3.585 -21.301 1.00 0.00 H new ATOM 376 N ALA B 13 -10.046 -0.794 -18.544 1.00 0.00 N ATOM 377 CA ALA B 13 -9.615 -2.151 -18.251 1.00 0.00 C ATOM 378 C ALA B 13 -10.834 -3.076 -18.233 1.00 0.00 C ATOM 379 O ALA B 13 -11.915 -2.676 -17.803 1.00 0.00 O ATOM 380 CB ALA B 13 -8.851 -2.169 -16.926 1.00 0.00 C ATOM 0 H ALA B 13 -10.623 -0.364 -17.821 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.937 -2.513 -19.024 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -8.528 -3.186 -16.706 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -7.979 -1.519 -17.000 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -9.501 -1.814 -16.126 1.00 0.00 H new ATOM 386 N LEU B 14 -10.619 -4.294 -18.706 1.00 0.00 N ATOM 387 CA LEU B 14 -11.687 -5.278 -18.751 1.00 0.00 C ATOM 388 C LEU B 14 -11.286 -6.497 -17.917 1.00 0.00 C ATOM 389 O LEU B 14 -10.272 -7.137 -18.193 1.00 0.00 O ATOM 390 CB LEU B 14 -12.045 -5.616 -20.200 1.00 0.00 C ATOM 391 CG LEU B 14 -13.114 -4.736 -20.849 1.00 0.00 C ATOM 392 CD1 LEU B 14 -12.525 -3.912 -21.995 1.00 0.00 C ATOM 393 CD2 LEU B 14 -14.313 -5.573 -21.302 1.00 0.00 C ATOM 0 H LEU B 14 -9.721 -4.622 -19.062 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.597 -4.872 -18.309 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -11.138 -5.555 -20.801 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -12.383 -6.652 -20.238 1.00 0.00 H new ATOM 0 HG LEU B 14 -13.477 -4.032 -20.100 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -13.307 -3.295 -22.439 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -11.731 -3.271 -21.612 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -12.117 -4.581 -22.752 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -15.058 -4.923 -21.760 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -13.984 -6.316 -22.028 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -14.751 -6.077 -20.441 1.00 0.00 H new ATOM 404 N ASN B 15 -12.103 -6.782 -16.913 1.00 0.00 N ATOM 405 CA ASN B 15 -11.846 -7.912 -16.037 1.00 0.00 C ATOM 406 C ASN B 15 -13.028 -8.882 -16.104 1.00 0.00 C ATOM 407 O ASN B 15 -14.005 -8.726 -15.373 1.00 0.00 O ATOM 408 CB ASN B 15 -11.688 -7.458 -14.585 1.00 0.00 C ATOM 409 CG ASN B 15 -12.814 -6.505 -14.183 1.00 0.00 C ATOM 410 OD1 ASN B 15 -13.821 -6.372 -14.858 1.00 0.00 O ATOM 411 ND2 ASN B 15 -12.589 -5.849 -13.048 1.00 0.00 N ATOM 0 H ASN B 15 -12.943 -6.250 -16.687 1.00 0.00 H new ATOM 0 HA ASN B 15 -10.925 -8.392 -16.367 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -11.690 -8.327 -13.926 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -10.725 -6.963 -14.458 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -13.281 -5.188 -12.695 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -11.724 -6.007 -12.531 1.00 0.00 H new ATOM 417 N THR B 16 -12.899 -9.861 -16.987 1.00 0.00 N ATOM 418 CA THR B 16 -13.944 -10.857 -17.158 1.00 0.00 C ATOM 419 C THR B 16 -13.365 -12.267 -17.021 1.00 0.00 C ATOM 420 O THR B 16 -12.310 -12.565 -17.578 1.00 0.00 O ATOM 421 CB THR B 16 -14.619 -10.605 -18.508 1.00 0.00 C ATOM 422 OG1 THR B 16 -15.640 -9.655 -18.215 1.00 0.00 O ATOM 423 CG2 THR B 16 -15.383 -11.829 -19.017 1.00 0.00 C ATOM 0 H THR B 16 -12.087 -9.986 -17.592 1.00 0.00 H new ATOM 0 HA THR B 16 -14.701 -10.774 -16.379 1.00 0.00 H new ATOM 0 HB THR B 16 -13.866 -10.316 -19.242 1.00 0.00 H new ATOM 0 HG1 THR B 16 -16.127 -9.434 -19.036 1.00 0.00 H new ATOM 0 HG21 THR B 16 -15.843 -11.597 -19.978 1.00 0.00 H new ATOM 0 HG22 THR B 16 -14.693 -12.664 -19.137 1.00 0.00 H new ATOM 0 HG23 THR B 16 -16.158 -12.099 -18.299 1.00 0.00 H new ATOM 445 N ALA B 18 -11.831 -15.687 -15.046 1.00 0.00 N ATOM 446 CA ALA B 18 -10.701 -15.885 -14.155 1.00 0.00 C ATOM 447 C ALA B 18 -9.573 -14.929 -14.551 1.00 0.00 C ATOM 448 O ALA B 18 -9.331 -13.934 -13.871 1.00 0.00 O ATOM 449 CB ALA B 18 -10.265 -17.351 -14.200 1.00 0.00 C ATOM 0 HA ALA B 18 -10.980 -15.660 -13.126 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -9.417 -17.499 -13.531 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -11.092 -17.986 -13.883 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -9.975 -17.613 -15.217 1.00 0.00 H new ATOM 455 N VAL B 19 -8.912 -15.268 -15.649 1.00 0.00 N ATOM 456 CA VAL B 19 -7.815 -14.452 -16.142 1.00 0.00 C ATOM 457 C VAL B 19 -8.375 -13.164 -16.748 1.00 0.00 C ATOM 458 O VAL B 19 -9.349 -13.199 -17.498 1.00 0.00 O ATOM 459 CB VAL B 19 -6.968 -15.257 -17.129 1.00 0.00 C ATOM 460 CG1 VAL B 19 -6.361 -16.489 -16.454 1.00 0.00 C ATOM 461 CG2 VAL B 19 -7.788 -15.655 -18.358 1.00 0.00 C ATOM 0 H VAL B 19 -9.115 -16.095 -16.210 1.00 0.00 H new ATOM 0 HA VAL B 19 -7.154 -14.166 -15.324 1.00 0.00 H new ATOM 0 HB VAL B 19 -6.149 -14.620 -17.464 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -5.764 -17.043 -17.178 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -5.727 -16.174 -15.625 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -7.160 -17.128 -16.077 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -7.162 -16.226 -19.044 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -8.636 -16.265 -18.047 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -8.150 -14.758 -18.860 1.00 0.00 H new ATOM 471 N GLN B 20 -7.737 -12.057 -16.398 1.00 0.00 N ATOM 472 CA GLN B 20 -8.160 -10.760 -16.899 1.00 0.00 C ATOM 473 C GLN B 20 -6.988 -10.045 -17.575 1.00 0.00 C ATOM 474 O GLN B 20 -5.829 -10.362 -17.316 1.00 0.00 O ATOM 475 CB GLN B 20 -8.748 -9.905 -15.774 1.00 0.00 C ATOM 476 CG GLN B 20 -7.754 -9.754 -14.622 1.00 0.00 C ATOM 477 CD GLN B 20 -7.794 -8.338 -14.044 1.00 0.00 C ATOM 478 OE1 GLN B 20 -7.830 -7.349 -14.758 1.00 0.00 O ATOM 479 NE2 GLN B 20 -7.786 -8.295 -12.714 1.00 0.00 N ATOM 0 H GLN B 20 -6.931 -12.031 -15.774 1.00 0.00 H new ATOM 0 HA GLN B 20 -8.943 -10.915 -17.641 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -9.013 -8.921 -16.161 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -9.667 -10.362 -15.408 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -7.986 -10.476 -13.840 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -6.747 -9.978 -14.974 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -7.755 -9.161 -12.176 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -7.811 -7.396 -12.233 1.00 0.00 H new ATOM 486 N LYS B 21 -7.333 -9.093 -18.431 1.00 0.00 N ATOM 487 CA LYS B 21 -6.325 -8.330 -19.147 1.00 0.00 C ATOM 488 C LYS B 21 -6.560 -6.837 -18.914 1.00 0.00 C ATOM 489 O LYS B 21 -7.584 -6.294 -19.324 1.00 0.00 O ATOM 490 CB LYS B 21 -6.305 -8.726 -20.626 1.00 0.00 C ATOM 491 CG LYS B 21 -5.010 -8.265 -21.299 1.00 0.00 C ATOM 492 CD LYS B 21 -5.161 -6.856 -21.874 1.00 0.00 C ATOM 493 CE LYS B 21 -5.220 -6.892 -23.402 1.00 0.00 C ATOM 494 NZ LYS B 21 -5.632 -5.574 -23.936 1.00 0.00 N ATOM 0 H LYS B 21 -8.296 -8.833 -18.644 1.00 0.00 H new ATOM 0 HA LYS B 21 -5.330 -8.559 -18.765 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -6.402 -9.808 -20.718 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -7.161 -8.285 -21.136 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -4.195 -8.281 -20.576 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -4.743 -8.960 -22.095 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -6.067 -6.394 -21.482 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -4.323 -6.237 -21.553 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -4.244 -7.165 -23.803 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -5.923 -7.659 -23.727 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -5.667 -5.616 -24.975 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -6.573 -5.329 -23.567 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -4.946 -4.850 -23.642 1.00 0.00 H new ATOM 503 N TRP B 22 -5.592 -6.215 -18.255 1.00 0.00 N ATOM 504 CA TRP B 22 -5.681 -4.794 -17.962 1.00 0.00 C ATOM 505 C TRP B 22 -4.533 -4.090 -18.687 1.00 0.00 C ATOM 506 O TRP B 22 -3.458 -4.663 -18.860 1.00 0.00 O ATOM 507 CB TRP B 22 -5.678 -4.545 -16.452 1.00 0.00 C ATOM 508 CG TRP B 22 -4.750 -5.476 -15.669 1.00 0.00 C ATOM 509 CD1 TRP B 22 -3.606 -6.040 -16.082 1.00 0.00 C ATOM 510 CD2 TRP B 22 -4.934 -5.933 -14.313 1.00 0.00 C ATOM 511 NE1 TRP B 22 -3.042 -6.821 -15.096 1.00 0.00 N ATOM 512 CE2 TRP B 22 -3.875 -6.755 -13.986 1.00 0.00 C ATOM 513 CE3 TRP B 22 -5.961 -5.660 -13.392 1.00 0.00 C ATOM 514 CZ2 TRP B 22 -3.741 -7.372 -12.735 1.00 0.00 C ATOM 515 CZ3 TRP B 22 -5.812 -6.284 -12.148 1.00 0.00 C ATOM 516 CH2 TRP B 22 -4.752 -7.115 -11.803 1.00 0.00 C ATOM 0 H TRP B 22 -4.743 -6.669 -17.916 1.00 0.00 H new ATOM 0 HA TRP B 22 -6.624 -4.383 -18.322 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -5.382 -3.513 -16.265 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -6.694 -4.659 -16.073 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -3.180 -5.900 -17.064 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -2.173 -7.350 -15.168 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -6.798 -5.020 -13.626 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -2.902 -8.012 -12.503 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -6.574 -6.108 -11.404 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -4.709 -7.560 -10.820 1.00 0.00 H new ATOM 526 N HIS B 23 -4.800 -2.856 -19.090 1.00 0.00 N ATOM 527 CA HIS B 23 -3.802 -2.067 -19.792 1.00 0.00 C ATOM 528 C HIS B 23 -3.678 -0.691 -19.132 1.00 0.00 C ATOM 529 O HIS B 23 -4.532 0.172 -19.322 1.00 0.00 O ATOM 530 CB HIS B 23 -4.128 -1.980 -21.284 1.00 0.00 C ATOM 531 CG HIS B 23 -4.815 -0.698 -21.689 1.00 0.00 C ATOM 532 ND1 HIS B 23 -6.191 -0.579 -21.775 1.00 0.00 N ATOM 533 CD2 HIS B 23 -4.302 0.519 -22.029 1.00 0.00 C ATOM 534 CE1 HIS B 23 -6.482 0.658 -22.153 1.00 0.00 C ATOM 535 NE2 HIS B 23 -5.310 1.336 -22.310 1.00 0.00 N ATOM 0 H HIS B 23 -5.692 -2.384 -18.944 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.831 -2.556 -19.719 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -3.204 -2.081 -21.854 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -4.764 -2.822 -21.556 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -3.253 0.775 -22.064 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -7.473 1.058 -22.309 1.00 0.00 H new ATOM 0 HE2 HIS B 23 -5.222 2.311 -22.596 1.00 0.00 H new ATOM 542 N PHE B 24 -2.605 -0.531 -18.370 1.00 0.00 N ATOM 543 CA PHE B 24 -2.358 0.723 -17.680 1.00 0.00 C ATOM 544 C PHE B 24 -1.172 1.465 -18.300 1.00 0.00 C ATOM 545 O PHE B 24 -0.039 0.990 -18.242 1.00 0.00 O ATOM 546 CB PHE B 24 -2.024 0.378 -16.227 1.00 0.00 C ATOM 547 CG PHE B 24 -1.716 1.595 -15.353 1.00 0.00 C ATOM 548 CD1 PHE B 24 -2.723 2.244 -14.712 1.00 0.00 C ATOM 549 CD2 PHE B 24 -0.433 2.027 -15.218 1.00 0.00 C ATOM 550 CE1 PHE B 24 -2.438 3.375 -13.901 1.00 0.00 C ATOM 551 CE2 PHE B 24 -0.147 3.156 -14.406 1.00 0.00 C ATOM 552 CZ PHE B 24 -1.155 3.807 -13.766 1.00 0.00 C ATOM 0 H PHE B 24 -1.897 -1.249 -18.216 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.235 1.366 -17.754 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.862 -0.166 -15.792 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.166 -0.294 -16.212 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.741 1.900 -14.819 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.367 1.512 -15.728 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.239 3.891 -13.392 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.872 3.498 -14.297 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.937 4.667 -13.150 1.00 0.00 H new ATOM 561 N VAL B 25 -1.474 2.618 -18.881 1.00 0.00 N ATOM 562 CA VAL B 25 -0.447 3.430 -19.511 1.00 0.00 C ATOM 563 C VAL B 25 -0.602 4.883 -19.057 1.00 0.00 C ATOM 564 O VAL B 25 -1.720 5.378 -18.920 1.00 0.00 O ATOM 565 CB VAL B 25 -0.512 3.267 -21.031 1.00 0.00 C ATOM 566 CG1 VAL B 25 -0.406 1.794 -21.431 1.00 0.00 C ATOM 567 CG2 VAL B 25 -1.786 3.899 -21.596 1.00 0.00 C ATOM 0 H VAL B 25 -2.415 3.008 -18.928 1.00 0.00 H new ATOM 0 HA VAL B 25 0.545 3.099 -19.204 1.00 0.00 H new ATOM 0 HB VAL B 25 0.341 3.792 -21.460 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -0.455 1.707 -22.516 1.00 0.00 H new ATOM 0 HG12 VAL B 25 0.542 1.388 -21.077 1.00 0.00 H new ATOM 0 HG13 VAL B 25 -1.229 1.236 -20.985 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -1.808 3.769 -22.678 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -2.658 3.416 -21.155 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -1.801 4.963 -21.358 1.00 0.00 H new ATOM 577 N LEU B 26 0.536 5.525 -18.838 1.00 0.00 N ATOM 578 CA LEU B 26 0.541 6.911 -18.402 1.00 0.00 C ATOM 579 C LEU B 26 1.447 7.728 -19.325 1.00 0.00 C ATOM 580 O LEU B 26 2.443 8.295 -18.879 1.00 0.00 O ATOM 581 CB LEU B 26 0.921 7.008 -16.924 1.00 0.00 C ATOM 582 CG LEU B 26 -0.232 7.257 -15.949 1.00 0.00 C ATOM 583 CD1 LEU B 26 0.291 7.491 -14.530 1.00 0.00 C ATOM 584 CD2 LEU B 26 -1.117 8.408 -16.431 1.00 0.00 C ATOM 0 H LEU B 26 1.461 5.111 -18.954 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.460 7.337 -18.477 1.00 0.00 H new ATOM 0 HB2 LEU B 26 1.420 6.083 -16.636 1.00 0.00 H new ATOM 0 HB3 LEU B 26 1.648 7.812 -16.808 1.00 0.00 H new ATOM 0 HG LEU B 26 -0.854 6.363 -15.919 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -0.548 7.665 -13.857 1.00 0.00 H new ATOM 0 HD12 LEU B 26 0.846 6.614 -14.198 1.00 0.00 H new ATOM 0 HD13 LEU B 26 0.948 8.361 -14.523 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -1.929 8.565 -15.721 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -0.521 9.318 -16.508 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -1.532 8.163 -17.408 1.00 0.00 H new ATOM 609 N GLY B 28 4.201 8.182 -21.366 1.00 0.00 N ATOM 610 CA GLY B 28 5.494 7.565 -21.617 1.00 0.00 C ATOM 611 C GLY B 28 5.599 6.209 -20.916 1.00 0.00 C ATOM 612 O GLY B 28 6.253 5.296 -21.419 1.00 0.00 O ATOM 0 HA2 GLY B 28 5.637 7.436 -22.690 1.00 0.00 H new ATOM 0 HA3 GLY B 28 6.289 8.223 -21.266 1.00 0.00 H new ATOM 616 N TYR B 29 4.947 6.120 -19.766 1.00 0.00 N ATOM 617 CA TYR B 29 4.960 4.892 -18.991 1.00 0.00 C ATOM 618 C TYR B 29 3.933 3.893 -19.529 1.00 0.00 C ATOM 619 O TYR B 29 2.730 4.140 -19.465 1.00 0.00 O ATOM 620 CB TYR B 29 4.570 5.288 -17.566 1.00 0.00 C ATOM 621 CG TYR B 29 5.706 5.930 -16.766 1.00 0.00 C ATOM 622 CD1 TYR B 29 6.239 7.136 -17.171 1.00 0.00 C ATOM 623 CD2 TYR B 29 6.196 5.303 -15.638 1.00 0.00 C ATOM 624 CE1 TYR B 29 7.307 7.741 -16.418 1.00 0.00 C ATOM 625 CE2 TYR B 29 7.265 5.907 -14.886 1.00 0.00 C ATOM 626 CZ TYR B 29 7.767 7.096 -15.312 1.00 0.00 C ATOM 627 OH TYR B 29 8.776 7.667 -14.602 1.00 0.00 O ATOM 0 H TYR B 29 4.406 6.879 -19.352 1.00 0.00 H new ATOM 0 HA TYR B 29 5.940 4.418 -19.040 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.732 5.983 -17.610 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.222 4.402 -17.036 1.00 0.00 H new ATOM 0 HD1 TYR B 29 5.855 7.627 -18.053 1.00 0.00 H new ATOM 0 HD2 TYR B 29 5.778 4.360 -15.320 1.00 0.00 H new ATOM 0 HE1 TYR B 29 7.733 8.685 -16.724 1.00 0.00 H new ATOM 0 HE2 TYR B 29 7.659 5.426 -14.003 1.00 0.00 H new ATOM 0 HH TYR B 29 9.002 7.097 -13.838 1.00 0.00 H new ATOM 636 N LYS B 30 4.446 2.787 -20.048 1.00 0.00 N ATOM 637 CA LYS B 30 3.588 1.751 -20.596 1.00 0.00 C ATOM 638 C LYS B 30 3.943 0.408 -19.955 1.00 0.00 C ATOM 639 O LYS B 30 5.060 -0.082 -20.108 1.00 0.00 O ATOM 640 CB LYS B 30 3.669 1.742 -22.125 1.00 0.00 C ATOM 641 CG LYS B 30 3.058 0.462 -22.699 1.00 0.00 C ATOM 642 CD LYS B 30 3.216 0.414 -24.219 1.00 0.00 C ATOM 643 CE LYS B 30 2.435 1.547 -24.888 1.00 0.00 C ATOM 644 NZ LYS B 30 2.449 1.388 -26.359 1.00 0.00 N ATOM 0 H LYS B 30 5.445 2.586 -20.100 1.00 0.00 H new ATOM 0 HA LYS B 30 2.545 1.954 -20.355 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.146 2.610 -22.526 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.710 1.825 -22.438 1.00 0.00 H new ATOM 0 HG2 LYS B 30 3.540 -0.408 -22.252 1.00 0.00 H new ATOM 0 HG3 LYS B 30 2.001 0.410 -22.438 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.271 0.491 -24.481 1.00 0.00 H new ATOM 0 HD3 LYS B 30 2.863 -0.547 -24.595 1.00 0.00 H new ATOM 0 HE2 LYS B 30 1.407 1.551 -24.527 1.00 0.00 H new ATOM 0 HE3 LYS B 30 2.872 2.508 -24.616 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 1.915 2.165 -26.797 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 3.431 1.407 -26.701 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.011 0.480 -26.614 1.00 0.00 H new ATOM 653 N CYS B 31 2.970 -0.149 -19.249 1.00 0.00 N ATOM 654 CA CYS B 31 3.165 -1.426 -18.582 1.00 0.00 C ATOM 655 C CYS B 31 1.964 -2.320 -18.895 1.00 0.00 C ATOM 656 O CYS B 31 0.817 -1.893 -18.765 1.00 0.00 O ATOM 657 CB CYS B 31 3.370 -1.252 -17.076 1.00 0.00 C ATOM 658 SG CYS B 31 3.850 -2.777 -16.185 1.00 0.00 S ATOM 0 H CYS B 31 2.044 0.260 -19.124 1.00 0.00 H new ATOM 0 HA CYS B 31 4.074 -1.898 -18.954 1.00 0.00 H new ATOM 0 HB2 CYS B 31 4.138 -0.496 -16.913 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.448 -0.868 -16.640 1.00 0.00 H new ATOM 662 N GLU B 32 2.268 -3.544 -19.301 1.00 0.00 N ATOM 663 CA GLU B 32 1.227 -4.501 -19.634 1.00 0.00 C ATOM 664 C GLU B 32 1.466 -5.822 -18.900 1.00 0.00 C ATOM 665 O GLU B 32 2.522 -6.437 -19.050 1.00 0.00 O ATOM 666 CB GLU B 32 1.147 -4.721 -21.146 1.00 0.00 C ATOM 667 CG GLU B 32 -0.229 -5.254 -21.550 1.00 0.00 C ATOM 668 CD GLU B 32 -0.099 -6.450 -22.496 1.00 0.00 C ATOM 669 OE1 GLU B 32 0.220 -6.271 -23.681 1.00 0.00 O ATOM 670 OE2 GLU B 32 -0.340 -7.597 -21.960 1.00 0.00 O ATOM 0 H GLU B 32 3.220 -3.895 -19.407 1.00 0.00 H new ATOM 0 HA GLU B 32 0.270 -4.094 -19.308 1.00 0.00 H new ATOM 0 HB2 GLU B 32 1.344 -3.783 -21.665 1.00 0.00 H new ATOM 0 HB3 GLU B 32 1.919 -5.425 -21.456 1.00 0.00 H new ATOM 0 HG2 GLU B 32 -0.784 -5.549 -20.660 1.00 0.00 H new ATOM 0 HG3 GLU B 32 -0.801 -4.463 -22.035 1.00 0.00 H new ATOM 676 N ILE B 33 0.470 -6.219 -18.123 1.00 0.00 N ATOM 677 CA ILE B 33 0.560 -7.457 -17.365 1.00 0.00 C ATOM 678 C ILE B 33 -0.638 -8.345 -17.704 1.00 0.00 C ATOM 679 O ILE B 33 -1.752 -7.854 -17.872 1.00 0.00 O ATOM 680 CB ILE B 33 0.702 -7.160 -15.871 1.00 0.00 C ATOM 681 CG1 ILE B 33 2.076 -6.566 -15.558 1.00 0.00 C ATOM 682 CG2 ILE B 33 0.413 -8.409 -15.034 1.00 0.00 C ATOM 683 CD1 ILE B 33 2.040 -5.751 -14.262 1.00 0.00 C ATOM 0 H ILE B 33 -0.403 -5.706 -18.001 1.00 0.00 H new ATOM 0 HA ILE B 33 1.457 -8.011 -17.644 1.00 0.00 H new ATOM 0 HB ILE B 33 -0.042 -6.411 -15.599 1.00 0.00 H new ATOM 0 HG12 ILE B 33 2.810 -7.367 -15.468 1.00 0.00 H new ATOM 0 HG13 ILE B 33 2.398 -5.930 -16.383 1.00 0.00 H new ATOM 0 HG21 ILE B 33 0.521 -8.171 -13.976 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.604 -8.749 -15.228 1.00 0.00 H new ATOM 0 HG23 ILE B 33 1.116 -9.197 -15.302 1.00 0.00 H new ATOM 0 HD11 ILE B 33 3.030 -5.340 -14.063 1.00 0.00 H new ATOM 0 HD12 ILE B 33 1.323 -4.937 -14.364 1.00 0.00 H new ATOM 0 HD13 ILE B 33 1.742 -6.395 -13.435 1.00 0.00 H new ATOM 694 N LEU B 34 -0.367 -9.639 -17.795 1.00 0.00 N ATOM 695 CA LEU B 34 -1.409 -10.601 -18.111 1.00 0.00 C ATOM 696 C LEU B 34 -1.275 -11.814 -17.187 1.00 0.00 C ATOM 697 O LEU B 34 -0.236 -12.009 -16.559 1.00 0.00 O ATOM 698 CB LEU B 34 -1.377 -10.956 -19.600 1.00 0.00 C ATOM 699 CG LEU B 34 -0.249 -11.890 -20.043 1.00 0.00 C ATOM 700 CD1 LEU B 34 1.076 -11.501 -19.384 1.00 0.00 C ATOM 701 CD2 LEU B 34 -0.612 -13.352 -19.778 1.00 0.00 C ATOM 0 H LEU B 34 0.559 -10.043 -17.655 1.00 0.00 H new ATOM 0 HA LEU B 34 -2.393 -10.169 -17.930 1.00 0.00 H new ATOM 0 HB2 LEU B 34 -2.329 -11.418 -19.864 1.00 0.00 H new ATOM 0 HB3 LEU B 34 -1.302 -10.031 -20.172 1.00 0.00 H new ATOM 0 HG LEU B 34 -0.118 -11.780 -21.120 1.00 0.00 H new ATOM 0 HD11 LEU B 34 1.861 -12.181 -19.716 1.00 0.00 H new ATOM 0 HD12 LEU B 34 1.337 -10.481 -19.665 1.00 0.00 H new ATOM 0 HD13 LEU B 34 0.976 -11.564 -18.300 1.00 0.00 H new ATOM 0 HD21 LEU B 34 0.207 -13.995 -20.102 1.00 0.00 H new ATOM 0 HD22 LEU B 34 -0.786 -13.496 -18.712 1.00 0.00 H new ATOM 0 HD23 LEU B 34 -1.515 -13.609 -20.331 1.00 0.00 H new ATOM 712 N ALA B 35 -2.342 -12.598 -17.134 1.00 0.00 N ATOM 713 CA ALA B 35 -2.357 -13.786 -16.298 1.00 0.00 C ATOM 714 C ALA B 35 -2.635 -15.013 -17.168 1.00 0.00 C ATOM 715 O ALA B 35 -2.933 -16.090 -16.652 1.00 0.00 O ATOM 716 CB ALA B 35 -3.392 -13.614 -15.185 1.00 0.00 C ATOM 0 H ALA B 35 -3.202 -12.433 -17.657 1.00 0.00 H new ATOM 0 HA ALA B 35 -1.388 -13.932 -15.822 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -3.403 -14.505 -14.558 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -3.133 -12.746 -14.578 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -4.378 -13.467 -15.625 1.00 0.00 H new