USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.125 USER MOD Single : A 9 SER OG : rot 180:sc= -3.91! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -8.65! C(o=-8.6!,f=-21!) USER MOD Single : A 18 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.017) USER MOD Single : A 19 TYR OH : rot 180:sc= -1.44 USER MOD Single : B 4 GLN : amide:sc= -0.555 X(o=-0.55,f=-0.53) USER MOD Single : B 5 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-1.9!) USER MOD Single : B 9 SER OG : rot -57:sc= 0.129 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0266 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.685 4.527 0.912 1.00 0.00 N ATOM 11 CA ILE A 2 -4.674 3.603 0.322 1.00 0.00 C ATOM 12 C ILE A 2 -4.258 4.113 -1.056 1.00 0.00 C ATOM 13 O ILE A 2 -3.092 4.127 -1.396 1.00 0.00 O ATOM 14 CB ILE A 2 -5.282 2.203 0.196 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.178 1.188 -0.144 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.354 2.206 -0.895 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.891 1.182 -1.650 1.00 0.00 C ATOM 0 HA ILE A 2 -3.796 3.560 0.966 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.742 1.919 1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.269 1.436 0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.482 0.192 0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.786 1.209 -0.984 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.137 2.919 -0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.905 2.493 -1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.107 0.457 -1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.797 0.911 -2.192 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.565 2.174 -1.962 1.00 0.00 H new ATOM 29 N VAL A 3 -5.198 4.536 -1.857 1.00 0.00 N ATOM 30 CA VAL A 3 -4.844 5.042 -3.211 1.00 0.00 C ATOM 31 C VAL A 3 -4.585 6.547 -3.139 1.00 0.00 C ATOM 32 O VAL A 3 -3.794 7.084 -3.886 1.00 0.00 O ATOM 33 CB VAL A 3 -5.996 4.764 -4.175 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.671 5.366 -5.543 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.186 3.254 -4.316 1.00 0.00 C ATOM 0 H VAL A 3 -6.193 4.553 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.946 4.537 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.911 5.212 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.492 5.168 -6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.532 6.443 -5.443 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.757 4.917 -5.930 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.008 3.053 -5.004 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.271 2.807 -4.704 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.415 2.824 -3.341 1.00 0.00 H new ATOM 45 N GLU A 4 -5.243 7.233 -2.249 1.00 0.00 N ATOM 46 CA GLU A 4 -5.025 8.705 -2.137 1.00 0.00 C ATOM 47 C GLU A 4 -3.606 8.975 -1.632 1.00 0.00 C ATOM 48 O GLU A 4 -2.721 9.312 -2.392 1.00 0.00 O ATOM 49 CB GLU A 4 -6.040 9.298 -1.157 1.00 0.00 C ATOM 50 CG GLU A 4 -7.337 9.627 -1.898 1.00 0.00 C ATOM 51 CD GLU A 4 -8.355 10.204 -0.914 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.948 10.597 0.167 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.526 10.241 -1.257 1.00 0.00 O ATOM 0 H GLU A 4 -5.921 6.842 -1.595 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.154 9.167 -3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.239 8.591 -0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.633 10.199 -0.697 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.141 10.343 -2.696 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.738 8.729 -2.367 1.00 0.00 H new ATOM 60 N GLN A 5 -3.388 8.837 -0.352 1.00 0.00 N ATOM 61 CA GLN A 5 -2.031 9.091 0.209 1.00 0.00 C ATOM 62 C GLN A 5 -0.959 8.468 -0.693 1.00 0.00 C ATOM 63 O GLN A 5 0.175 8.903 -0.714 1.00 0.00 O ATOM 64 CB GLN A 5 -1.936 8.477 1.607 1.00 0.00 C ATOM 65 CG GLN A 5 -2.386 9.505 2.648 1.00 0.00 C ATOM 66 CD GLN A 5 -3.173 8.802 3.755 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.384 8.886 3.800 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.532 8.109 4.656 1.00 0.00 N ATOM 0 H GLN A 5 -4.093 8.559 0.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.867 10.167 0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.560 7.585 1.667 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.912 8.163 1.809 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.519 10.013 3.070 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.005 10.268 2.176 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.515 8.039 4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.048 7.637 5.399 1.00 0.00 H new ATOM 77 N CYS A 6 -1.304 7.454 -1.440 1.00 0.00 N ATOM 78 CA CYS A 6 -0.302 6.810 -2.332 1.00 0.00 C ATOM 79 C CYS A 6 -0.325 7.493 -3.699 1.00 0.00 C ATOM 80 O CYS A 6 0.702 7.826 -4.257 1.00 0.00 O ATOM 81 CB CYS A 6 -0.643 5.329 -2.496 1.00 0.00 C ATOM 82 SG CYS A 6 -0.031 4.397 -1.069 1.00 0.00 S ATOM 0 H CYS A 6 -2.238 7.045 -1.470 1.00 0.00 H new ATOM 0 HA CYS A 6 0.691 6.907 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.722 5.203 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.197 4.943 -3.413 1.00 0.00 H new ATOM 87 N CYS A 7 -1.491 7.697 -4.244 1.00 0.00 N ATOM 88 CA CYS A 7 -1.587 8.348 -5.576 1.00 0.00 C ATOM 89 C CYS A 7 -1.615 9.869 -5.416 1.00 0.00 C ATOM 90 O CYS A 7 -0.813 10.577 -5.991 1.00 0.00 O ATOM 91 CB CYS A 7 -2.866 7.879 -6.273 1.00 0.00 C ATOM 92 SG CYS A 7 -2.993 8.667 -7.897 1.00 0.00 S ATOM 0 H CYS A 7 -2.383 7.440 -3.822 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.719 8.074 -6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.856 6.795 -6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.736 8.130 -5.666 1.00 0.00 H new ATOM 97 N THR A 8 -2.535 10.382 -4.647 1.00 0.00 N ATOM 98 CA THR A 8 -2.609 11.857 -4.463 1.00 0.00 C ATOM 99 C THR A 8 -1.381 12.349 -3.691 1.00 0.00 C ATOM 100 O THR A 8 -1.168 13.535 -3.541 1.00 0.00 O ATOM 101 CB THR A 8 -3.881 12.213 -3.687 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.121 13.611 -3.795 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.712 11.836 -2.214 1.00 0.00 C ATOM 0 H THR A 8 -3.237 9.844 -4.139 1.00 0.00 H new ATOM 0 HA THR A 8 -2.632 12.339 -5.440 1.00 0.00 H new ATOM 0 HB THR A 8 -4.725 11.662 -4.103 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.268 14.092 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.619 12.091 -1.667 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.528 10.765 -2.131 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.868 12.383 -1.793 1.00 0.00 H new ATOM 111 N SER A 9 -0.572 11.452 -3.199 1.00 0.00 N ATOM 112 CA SER A 9 0.637 11.881 -2.440 1.00 0.00 C ATOM 113 C SER A 9 1.682 10.761 -2.452 1.00 0.00 C ATOM 114 O SER A 9 1.787 10.007 -3.396 1.00 0.00 O ATOM 115 CB SER A 9 0.244 12.199 -0.995 1.00 0.00 C ATOM 116 OG SER A 9 -1.161 12.396 -0.923 1.00 0.00 O ATOM 0 H SER A 9 -0.695 10.443 -3.289 1.00 0.00 H new ATOM 0 HA SER A 9 1.060 12.770 -2.908 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.543 11.383 -0.337 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.766 13.092 -0.652 1.00 0.00 H new ATOM 0 HG SER A 9 -1.416 12.598 0.001 1.00 0.00 H new ATOM 122 N ILE A 10 2.462 10.658 -1.410 1.00 0.00 N ATOM 123 CA ILE A 10 3.507 9.596 -1.360 1.00 0.00 C ATOM 124 C ILE A 10 3.285 8.718 -0.126 1.00 0.00 C ATOM 125 O ILE A 10 2.966 9.203 0.941 1.00 0.00 O ATOM 126 CB ILE A 10 4.883 10.257 -1.269 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.205 10.951 -2.598 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.944 9.199 -0.952 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.739 9.933 -3.608 1.00 0.00 C ATOM 0 H ILE A 10 2.420 11.264 -0.591 1.00 0.00 H new ATOM 0 HA ILE A 10 3.449 8.980 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 10 4.880 11.000 -0.472 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.309 11.431 -2.993 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.943 11.737 -2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.923 9.673 -0.888 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.709 8.722 -0.001 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.956 8.448 -1.742 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.964 10.437 -4.548 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.646 9.473 -3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.987 9.163 -3.780 1.00 0.00 H new ATOM 141 N CYS A 11 3.455 7.429 -0.257 1.00 0.00 N ATOM 142 CA CYS A 11 3.257 6.534 0.919 1.00 0.00 C ATOM 143 C CYS A 11 4.435 5.564 1.030 1.00 0.00 C ATOM 144 O CYS A 11 5.092 5.256 0.058 1.00 0.00 O ATOM 145 CB CYS A 11 1.954 5.747 0.761 1.00 0.00 C ATOM 146 SG CYS A 11 1.895 4.980 -0.876 1.00 0.00 S ATOM 0 H CYS A 11 3.721 6.960 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 11 3.200 7.139 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.885 4.981 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.099 6.411 0.893 1.00 0.00 H new ATOM 151 N SER A 12 4.704 5.083 2.212 1.00 0.00 N ATOM 152 CA SER A 12 5.840 4.134 2.392 1.00 0.00 C ATOM 153 C SER A 12 5.377 2.713 2.083 1.00 0.00 C ATOM 154 O SER A 12 4.224 2.371 2.259 1.00 0.00 O ATOM 155 CB SER A 12 6.341 4.204 3.833 1.00 0.00 C ATOM 156 OG SER A 12 7.763 4.195 3.839 1.00 0.00 O ATOM 0 H SER A 12 4.186 5.306 3.062 1.00 0.00 H new ATOM 0 HA SER A 12 6.647 4.407 1.712 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.970 5.108 4.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.958 3.358 4.404 1.00 0.00 H new ATOM 0 HG SER A 12 8.087 4.242 4.763 1.00 0.00 H new ATOM 162 N LEU A 13 6.268 1.884 1.616 1.00 0.00 N ATOM 163 CA LEU A 13 5.881 0.485 1.289 1.00 0.00 C ATOM 164 C LEU A 13 5.427 -0.234 2.560 1.00 0.00 C ATOM 165 O LEU A 13 4.506 -1.026 2.540 1.00 0.00 O ATOM 166 CB LEU A 13 7.081 -0.248 0.687 1.00 0.00 C ATOM 167 CG LEU A 13 7.708 0.611 -0.412 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.027 1.200 0.089 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.971 -0.255 -1.643 1.00 0.00 C ATOM 0 H LEU A 13 7.247 2.115 1.447 1.00 0.00 H new ATOM 0 HA LEU A 13 5.062 0.495 0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.817 -0.459 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.766 -1.208 0.277 1.00 0.00 H new ATOM 0 HG LEU A 13 7.027 1.421 -0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.473 1.812 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.840 1.816 0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.710 0.392 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.418 0.355 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.652 -1.064 -1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.031 -0.674 -2.000 1.00 0.00 H new ATOM 181 N TYR A 14 6.065 0.032 3.667 1.00 0.00 N ATOM 182 CA TYR A 14 5.670 -0.640 4.936 1.00 0.00 C ATOM 183 C TYR A 14 4.146 -0.636 5.058 1.00 0.00 C ATOM 184 O TYR A 14 3.532 -1.650 5.320 1.00 0.00 O ATOM 185 CB TYR A 14 6.284 0.100 6.127 1.00 0.00 C ATOM 186 CG TYR A 14 6.320 -0.821 7.324 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.126 -1.205 7.948 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.546 -1.294 7.811 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.157 -2.063 9.057 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.579 -2.151 8.918 1.00 0.00 C ATOM 191 CZ TYR A 14 6.384 -2.537 9.542 1.00 0.00 C ATOM 192 OH TYR A 14 6.416 -3.382 10.631 1.00 0.00 O ATOM 0 H TYR A 14 6.843 0.686 3.747 1.00 0.00 H new ATOM 0 HA TYR A 14 6.032 -1.668 4.930 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.292 0.435 5.881 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.699 0.991 6.357 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.181 -0.840 7.575 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.467 -0.997 7.332 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.236 -2.358 9.537 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.525 -2.515 9.291 1.00 0.00 H new ATOM 0 HH TYR A 14 7.345 -3.617 10.836 1.00 0.00 H new ATOM 202 N GLN A 15 3.524 0.495 4.857 1.00 0.00 N ATOM 203 CA GLN A 15 2.029 0.535 4.956 1.00 0.00 C ATOM 204 C GLN A 15 1.451 -0.166 3.726 1.00 0.00 C ATOM 205 O GLN A 15 0.347 -0.675 3.752 1.00 0.00 O ATOM 206 CB GLN A 15 1.499 1.991 5.008 1.00 0.00 C ATOM 207 CG GLN A 15 2.243 2.825 6.069 1.00 0.00 C ATOM 208 CD GLN A 15 3.546 3.375 5.486 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.720 3.412 4.285 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.474 3.808 6.296 1.00 0.00 N ATOM 0 H GLN A 15 3.974 1.382 4.632 1.00 0.00 H new ATOM 0 HA GLN A 15 1.724 0.036 5.876 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.616 2.457 4.030 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.432 1.983 5.232 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.611 3.647 6.406 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.458 2.209 6.942 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.326 3.776 7.305 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.347 4.178 5.920 1.00 0.00 H new ATOM 219 N LEU A 16 2.191 -0.205 2.651 1.00 0.00 N ATOM 220 CA LEU A 16 1.693 -0.880 1.429 1.00 0.00 C ATOM 221 C LEU A 16 1.785 -2.395 1.615 1.00 0.00 C ATOM 222 O LEU A 16 0.974 -3.141 1.100 1.00 0.00 O ATOM 223 CB LEU A 16 2.546 -0.448 0.239 1.00 0.00 C ATOM 224 CG LEU A 16 1.634 0.092 -0.856 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.867 1.306 -0.333 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.476 0.499 -2.067 1.00 0.00 C ATOM 0 H LEU A 16 3.122 0.204 2.571 1.00 0.00 H new ATOM 0 HA LEU A 16 0.654 -0.605 1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.260 0.317 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.125 -1.292 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 16 0.925 -0.682 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.215 1.690 -1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.265 1.013 0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.573 2.081 -0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.824 0.885 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.187 1.271 -1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.018 -0.369 -2.442 1.00 0.00 H new ATOM 238 N GLU A 17 2.756 -2.862 2.353 1.00 0.00 N ATOM 239 CA GLU A 17 2.876 -4.332 2.572 1.00 0.00 C ATOM 240 C GLU A 17 1.800 -4.769 3.565 1.00 0.00 C ATOM 241 O GLU A 17 1.521 -5.942 3.722 1.00 0.00 O ATOM 242 CB GLU A 17 4.258 -4.667 3.133 1.00 0.00 C ATOM 243 CG GLU A 17 5.326 -3.887 2.364 1.00 0.00 C ATOM 244 CD GLU A 17 6.661 -4.631 2.448 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.034 -5.015 3.543 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.285 -4.804 1.414 1.00 0.00 O ATOM 0 H GLU A 17 3.468 -2.293 2.811 1.00 0.00 H new ATOM 0 HA GLU A 17 2.746 -4.855 1.625 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.302 -4.416 4.193 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.445 -5.738 3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.027 -3.771 1.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.429 -2.885 2.780 1.00 0.00 H new ATOM 253 N ASN A 18 1.189 -3.830 4.234 1.00 0.00 N ATOM 254 CA ASN A 18 0.123 -4.177 5.212 1.00 0.00 C ATOM 255 C ASN A 18 -1.153 -4.546 4.455 1.00 0.00 C ATOM 256 O ASN A 18 -2.116 -5.014 5.031 1.00 0.00 O ATOM 257 CB ASN A 18 -0.149 -2.973 6.116 1.00 0.00 C ATOM 258 CG ASN A 18 0.629 -3.126 7.424 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.348 -4.007 8.212 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.603 -2.298 7.691 1.00 0.00 N ATOM 0 H ASN A 18 1.384 -2.833 4.144 1.00 0.00 H new ATOM 0 HA ASN A 18 0.444 -5.022 5.821 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.146 -2.053 5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.216 -2.895 6.323 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.128 -2.391 8.561 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.839 -1.558 7.030 1.00 0.00 H new ATOM 267 N TYR A 19 -1.170 -4.337 3.166 1.00 0.00 N ATOM 268 CA TYR A 19 -2.385 -4.675 2.373 1.00 0.00 C ATOM 269 C TYR A 19 -2.288 -6.124 1.897 1.00 0.00 C ATOM 270 O TYR A 19 -3.250 -6.705 1.433 1.00 0.00 O ATOM 271 CB TYR A 19 -2.480 -3.740 1.165 1.00 0.00 C ATOM 272 CG TYR A 19 -3.041 -2.409 1.609 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.431 -2.224 1.692 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.174 -1.362 1.953 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.948 -0.993 2.112 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.694 -0.130 2.371 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.079 0.055 2.453 1.00 0.00 C ATOM 278 OH TYR A 19 -4.592 1.269 2.868 1.00 0.00 O ATOM 0 H TYR A 19 -0.395 -3.947 2.629 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.274 -4.555 2.992 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.495 -3.602 0.718 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.119 -4.180 0.399 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.100 -3.031 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.105 -1.505 1.896 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.017 -0.849 2.174 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.026 0.678 2.630 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.856 1.885 3.066 1.00 0.00 H new ATOM 288 N CYS A 20 -1.132 -6.719 2.014 1.00 0.00 N ATOM 289 CA CYS A 20 -0.969 -8.132 1.573 1.00 0.00 C ATOM 290 C CYS A 20 -2.121 -8.969 2.132 1.00 0.00 C ATOM 291 O CYS A 20 -2.773 -8.590 3.085 1.00 0.00 O ATOM 292 CB CYS A 20 0.358 -8.679 2.101 1.00 0.00 C ATOM 293 SG CYS A 20 1.425 -9.125 0.710 1.00 0.00 S ATOM 0 H CYS A 20 -0.292 -6.286 2.397 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.975 -8.180 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.849 -7.932 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.179 -9.551 2.730 1.00 0.00 H new ATOM 366 N GLN B 4 7.544 6.742 -3.115 1.00 0.00 N ATOM 367 CA GLN B 4 6.539 5.745 -3.553 1.00 0.00 C ATOM 368 C GLN B 4 5.299 6.439 -4.119 1.00 0.00 C ATOM 369 O GLN B 4 4.415 6.849 -3.392 1.00 0.00 O ATOM 370 CB GLN B 4 6.135 4.868 -2.365 1.00 0.00 C ATOM 371 CG GLN B 4 6.508 3.412 -2.649 1.00 0.00 C ATOM 372 CD GLN B 4 7.949 3.345 -3.159 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.225 2.705 -4.153 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.887 3.981 -2.511 1.00 0.00 N ATOM 0 HA GLN B 4 6.981 5.128 -4.335 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.636 5.212 -1.460 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.063 4.951 -2.187 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.403 2.815 -1.743 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.829 2.989 -3.389 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.655 4.519 -1.676 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.852 3.940 -2.840 1.00 0.00 H new ATOM 383 N HIS B 5 5.222 6.542 -5.417 1.00 0.00 N ATOM 384 CA HIS B 5 4.038 7.172 -6.056 1.00 0.00 C ATOM 385 C HIS B 5 3.208 6.062 -6.686 1.00 0.00 C ATOM 386 O HIS B 5 3.689 5.305 -7.505 1.00 0.00 O ATOM 387 CB HIS B 5 4.488 8.160 -7.134 1.00 0.00 C ATOM 388 CG HIS B 5 3.920 9.520 -6.837 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.810 9.677 -6.035 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.314 10.765 -7.242 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.564 10.994 -5.973 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.460 11.699 -6.696 1.00 0.00 N ATOM 0 H HIS B 5 5.937 6.213 -6.066 1.00 0.00 H new ATOM 0 HA HIS B 5 3.451 7.717 -5.316 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.576 8.208 -7.167 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.154 7.821 -8.115 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.155 10.981 -7.884 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.751 11.435 -5.415 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.497 12.712 -6.814 1.00 0.00 H new ATOM 400 N LEU B 6 1.979 5.934 -6.290 1.00 0.00 N ATOM 401 CA LEU B 6 1.145 4.841 -6.851 1.00 0.00 C ATOM 402 C LEU B 6 -0.195 5.386 -7.326 1.00 0.00 C ATOM 403 O LEU B 6 -0.907 6.042 -6.594 1.00 0.00 O ATOM 404 CB LEU B 6 0.906 3.799 -5.764 1.00 0.00 C ATOM 405 CG LEU B 6 2.105 2.858 -5.675 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.351 3.634 -5.242 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.797 1.774 -4.647 1.00 0.00 C ATOM 0 H LEU B 6 1.516 6.534 -5.607 1.00 0.00 H new ATOM 0 HA LEU B 6 1.663 4.394 -7.700 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.747 4.291 -4.805 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.002 3.231 -5.985 1.00 0.00 H new ATOM 0 HG LEU B 6 2.293 2.410 -6.651 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.201 2.954 -5.182 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.564 4.416 -5.970 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.177 4.085 -4.265 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.645 1.093 -4.571 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.614 2.235 -3.676 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.912 1.219 -4.958 1.00 0.00 H new ATOM 419 N CYS B 7 -0.554 5.097 -8.543 1.00 0.00 N ATOM 420 CA CYS B 7 -1.858 5.577 -9.070 1.00 0.00 C ATOM 421 C CYS B 7 -2.472 4.490 -9.949 1.00 0.00 C ATOM 422 O CYS B 7 -2.174 4.383 -11.121 1.00 0.00 O ATOM 423 CB CYS B 7 -1.646 6.847 -9.896 1.00 0.00 C ATOM 424 SG CYS B 7 -1.239 8.226 -8.796 1.00 0.00 S ATOM 0 H CYS B 7 0.002 4.547 -9.198 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.528 5.800 -8.240 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.843 6.694 -10.617 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.546 7.077 -10.466 1.00 0.00 H new ATOM 439 N SER B 9 -2.520 2.133 -12.087 1.00 0.00 N ATOM 440 CA SER B 9 -1.470 1.383 -12.831 1.00 0.00 C ATOM 441 C SER B 9 -0.290 1.080 -11.902 1.00 0.00 C ATOM 442 O SER B 9 0.232 -0.016 -11.897 1.00 0.00 O ATOM 443 CB SER B 9 -0.988 2.222 -14.013 1.00 0.00 C ATOM 444 OG SER B 9 -0.340 1.374 -14.955 1.00 0.00 O ATOM 0 HA SER B 9 -1.888 0.445 -13.195 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.831 2.729 -14.482 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.301 2.996 -13.669 1.00 0.00 H new ATOM 0 HG SER B 9 0.397 0.901 -14.516 1.00 0.00 H new ATOM 450 N ASP B 10 0.135 2.033 -11.115 1.00 0.00 N ATOM 451 CA ASP B 10 1.277 1.769 -10.196 1.00 0.00 C ATOM 452 C ASP B 10 0.737 1.193 -8.893 1.00 0.00 C ATOM 453 O ASP B 10 1.373 0.386 -8.243 1.00 0.00 O ATOM 454 CB ASP B 10 2.036 3.065 -9.904 1.00 0.00 C ATOM 455 CG ASP B 10 3.307 3.115 -10.755 1.00 0.00 C ATOM 456 OD1 ASP B 10 4.051 2.148 -10.730 1.00 0.00 O ATOM 457 OD2 ASP B 10 3.514 4.119 -11.419 1.00 0.00 O ATOM 0 H ASP B 10 -0.256 2.974 -11.070 1.00 0.00 H new ATOM 0 HA ASP B 10 1.961 1.062 -10.665 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.405 3.926 -10.123 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.292 3.119 -8.846 1.00 0.00 H new ATOM 462 N LEU B 11 -0.440 1.595 -8.516 1.00 0.00 N ATOM 463 CA LEU B 11 -1.037 1.063 -7.263 1.00 0.00 C ATOM 464 C LEU B 11 -0.938 -0.457 -7.285 1.00 0.00 C ATOM 465 O LEU B 11 -0.184 -1.062 -6.550 1.00 0.00 O ATOM 466 CB LEU B 11 -2.519 1.450 -7.194 1.00 0.00 C ATOM 467 CG LEU B 11 -2.819 2.244 -5.914 1.00 0.00 C ATOM 468 CD1 LEU B 11 -2.111 1.602 -4.721 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.338 3.691 -6.061 1.00 0.00 C ATOM 0 H LEU B 11 -1.016 2.269 -9.021 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.508 1.473 -6.403 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.784 2.046 -8.067 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.135 0.551 -7.222 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.896 2.236 -5.749 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.330 2.172 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.463 0.578 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.035 1.598 -4.896 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.557 4.242 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.263 3.701 -6.242 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.851 4.162 -6.900 1.00 0.00 H new ATOM 481 N VAL B 12 -1.705 -1.074 -8.139 1.00 0.00 N ATOM 482 CA VAL B 12 -1.685 -2.556 -8.244 1.00 0.00 C ATOM 483 C VAL B 12 -0.276 -3.018 -8.621 1.00 0.00 C ATOM 484 O VAL B 12 0.247 -3.963 -8.067 1.00 0.00 O ATOM 485 CB VAL B 12 -2.672 -2.988 -9.327 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.870 -4.500 -9.265 1.00 0.00 C ATOM 487 CG2 VAL B 12 -4.013 -2.289 -9.099 1.00 0.00 C ATOM 0 H VAL B 12 -2.352 -0.608 -8.775 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.967 -3.001 -7.290 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.279 -2.715 -10.306 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.574 -4.807 -10.038 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.914 -4.999 -9.426 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.263 -4.776 -8.286 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.719 -2.596 -9.871 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.404 -2.563 -8.119 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.873 -1.209 -9.144 1.00 0.00 H new ATOM 497 N GLU B 13 0.343 -2.354 -9.559 1.00 0.00 N ATOM 498 CA GLU B 13 1.718 -2.749 -9.970 1.00 0.00 C ATOM 499 C GLU B 13 2.626 -2.744 -8.744 1.00 0.00 C ATOM 500 O GLU B 13 3.522 -3.555 -8.614 1.00 0.00 O ATOM 501 CB GLU B 13 2.246 -1.745 -10.992 1.00 0.00 C ATOM 502 CG GLU B 13 1.841 -2.184 -12.401 1.00 0.00 C ATOM 503 CD GLU B 13 2.493 -1.259 -13.432 1.00 0.00 C ATOM 504 OE1 GLU B 13 2.078 -0.115 -13.518 1.00 0.00 O ATOM 505 OE2 GLU B 13 3.395 -1.710 -14.119 1.00 0.00 O ATOM 0 H GLU B 13 -0.046 -1.554 -10.058 1.00 0.00 H new ATOM 0 HA GLU B 13 1.699 -3.745 -10.411 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.848 -0.753 -10.781 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.331 -1.675 -10.920 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.150 -3.215 -12.575 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.756 -2.154 -12.505 1.00 0.00 H new ATOM 512 N ALA B 14 2.398 -1.835 -7.839 1.00 0.00 N ATOM 513 CA ALA B 14 3.237 -1.774 -6.616 1.00 0.00 C ATOM 514 C ALA B 14 2.937 -2.995 -5.754 1.00 0.00 C ATOM 515 O ALA B 14 3.802 -3.794 -5.460 1.00 0.00 O ATOM 516 CB ALA B 14 2.897 -0.504 -5.842 1.00 0.00 C ATOM 0 H ALA B 14 1.663 -1.130 -7.896 1.00 0.00 H new ATOM 0 HA ALA B 14 4.294 -1.764 -6.883 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.509 -0.452 -4.942 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.095 0.367 -6.467 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.843 -0.519 -5.564 1.00 0.00 H new ATOM 522 N LEU B 15 1.705 -3.149 -5.360 1.00 0.00 N ATOM 523 CA LEU B 15 1.325 -4.321 -4.527 1.00 0.00 C ATOM 524 C LEU B 15 1.815 -5.593 -5.211 1.00 0.00 C ATOM 525 O LEU B 15 2.204 -6.547 -4.571 1.00 0.00 O ATOM 526 CB LEU B 15 -0.194 -4.367 -4.376 1.00 0.00 C ATOM 527 CG LEU B 15 -0.655 -3.131 -3.591 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.129 -2.827 -3.888 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.480 -3.394 -2.093 1.00 0.00 C ATOM 0 H LEU B 15 0.941 -2.510 -5.581 1.00 0.00 H new ATOM 0 HA LEU B 15 1.779 -4.238 -3.539 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.669 -4.389 -5.357 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.493 -5.277 -3.856 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.053 -2.273 -3.892 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.440 -1.948 -3.324 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.254 -2.637 -4.954 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.742 -3.680 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.806 -2.520 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.079 -4.257 -1.803 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.570 -3.593 -1.879 1.00 0.00 H new ATOM 541 N TYR B 16 1.808 -5.609 -6.514 1.00 0.00 N ATOM 542 CA TYR B 16 2.280 -6.819 -7.243 1.00 0.00 C ATOM 543 C TYR B 16 3.739 -7.090 -6.874 1.00 0.00 C ATOM 544 O TYR B 16 4.138 -8.219 -6.668 1.00 0.00 O ATOM 545 CB TYR B 16 2.170 -6.588 -8.752 1.00 0.00 C ATOM 546 CG TYR B 16 2.314 -7.906 -9.472 1.00 0.00 C ATOM 547 CD1 TYR B 16 1.181 -8.688 -9.737 1.00 0.00 C ATOM 548 CD2 TYR B 16 3.579 -8.348 -9.877 1.00 0.00 C ATOM 549 CE1 TYR B 16 1.315 -9.912 -10.404 1.00 0.00 C ATOM 550 CE2 TYR B 16 3.714 -9.573 -10.545 1.00 0.00 C ATOM 551 CZ TYR B 16 2.581 -10.356 -10.808 1.00 0.00 C ATOM 552 OH TYR B 16 2.714 -11.561 -11.467 1.00 0.00 O ATOM 0 H TYR B 16 1.497 -4.838 -7.105 1.00 0.00 H new ATOM 0 HA TYR B 16 1.665 -7.675 -6.965 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.209 -6.133 -8.992 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.943 -5.894 -9.082 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.205 -8.346 -9.427 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.452 -7.745 -9.675 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.442 -10.514 -10.607 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.690 -9.914 -10.857 1.00 0.00 H new ATOM 0 HH TYR B 16 3.659 -11.717 -11.676 1.00 0.00 H new ATOM 562 N LEU B 17 4.541 -6.063 -6.785 1.00 0.00 N ATOM 563 CA LEU B 17 5.974 -6.267 -6.430 1.00 0.00 C ATOM 564 C LEU B 17 6.114 -6.407 -4.912 1.00 0.00 C ATOM 565 O LEU B 17 6.644 -7.380 -4.417 1.00 0.00 O ATOM 566 CB LEU B 17 6.796 -5.071 -6.913 1.00 0.00 C ATOM 567 CG LEU B 17 7.686 -5.500 -8.082 1.00 0.00 C ATOM 568 CD1 LEU B 17 7.615 -4.449 -9.191 1.00 0.00 C ATOM 569 CD2 LEU B 17 9.130 -5.633 -7.599 1.00 0.00 C ATOM 0 H LEU B 17 4.266 -5.094 -6.943 1.00 0.00 H new ATOM 0 HA LEU B 17 6.339 -7.175 -6.910 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.134 -4.263 -7.224 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.409 -4.685 -6.098 1.00 0.00 H new ATOM 0 HG LEU B 17 7.341 -6.459 -8.468 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.249 -4.755 -10.023 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.585 -4.353 -9.535 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.960 -3.490 -8.806 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.765 -5.939 -8.431 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.474 -4.674 -7.213 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.182 -6.382 -6.809 1.00 0.00 H new ATOM 581 N VAL B 18 5.647 -5.440 -4.169 1.00 0.00 N ATOM 582 CA VAL B 18 5.759 -5.526 -2.684 1.00 0.00 C ATOM 583 C VAL B 18 5.062 -6.791 -2.194 1.00 0.00 C ATOM 584 O VAL B 18 5.528 -7.461 -1.293 1.00 0.00 O ATOM 585 CB VAL B 18 5.098 -4.311 -2.025 1.00 0.00 C ATOM 586 CG1 VAL B 18 6.125 -3.197 -1.857 1.00 0.00 C ATOM 587 CG2 VAL B 18 3.950 -3.805 -2.894 1.00 0.00 C ATOM 0 H VAL B 18 5.195 -4.598 -4.524 1.00 0.00 H new ATOM 0 HA VAL B 18 6.815 -5.549 -2.416 1.00 0.00 H new ATOM 0 HB VAL B 18 4.711 -4.606 -1.050 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.652 -2.334 -1.388 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.943 -3.548 -1.229 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.515 -2.911 -2.834 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.486 -2.941 -2.417 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.334 -3.517 -3.873 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.209 -4.595 -3.014 1.00 0.00 H new ATOM 597 N CYS B 19 3.945 -7.121 -2.775 1.00 0.00 N ATOM 598 CA CYS B 19 3.218 -8.341 -2.331 1.00 0.00 C ATOM 599 C CYS B 19 3.313 -9.427 -3.409 1.00 0.00 C ATOM 600 O CYS B 19 3.861 -10.489 -3.187 1.00 0.00 O ATOM 601 CB CYS B 19 1.751 -7.997 -2.075 1.00 0.00 C ATOM 602 SG CYS B 19 1.557 -7.423 -0.370 1.00 0.00 S ATOM 0 H CYS B 19 3.505 -6.602 -3.535 1.00 0.00 H new ATOM 0 HA CYS B 19 3.669 -8.712 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.420 -7.225 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.125 -8.872 -2.249 1.00 0.00 H new ATOM 607 N GLY B 20 2.784 -9.168 -4.576 1.00 0.00 N ATOM 608 CA GLY B 20 2.847 -10.186 -5.664 1.00 0.00 C ATOM 609 C GLY B 20 1.802 -11.275 -5.418 1.00 0.00 C ATOM 610 O GLY B 20 0.676 -11.002 -5.053 1.00 0.00 O ATOM 0 H GLY B 20 2.312 -8.298 -4.822 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.670 -9.711 -6.629 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.843 -10.627 -5.704 1.00 0.00 H new ATOM 614 N GLU B 21 2.171 -12.510 -5.617 1.00 0.00 N ATOM 615 CA GLU B 21 1.207 -13.625 -5.400 1.00 0.00 C ATOM 616 C GLU B 21 0.840 -13.714 -3.915 1.00 0.00 C ATOM 617 O GLU B 21 -0.028 -14.471 -3.529 1.00 0.00 O ATOM 618 CB GLU B 21 1.846 -14.940 -5.849 1.00 0.00 C ATOM 619 CG GLU B 21 2.157 -14.869 -7.345 1.00 0.00 C ATOM 620 CD GLU B 21 3.470 -15.599 -7.630 1.00 0.00 C ATOM 621 OE1 GLU B 21 3.521 -16.796 -7.402 1.00 0.00 O ATOM 622 OE2 GLU B 21 4.403 -14.947 -8.071 1.00 0.00 O ATOM 0 H GLU B 21 3.102 -12.796 -5.922 1.00 0.00 H new ATOM 0 HA GLU B 21 0.303 -13.439 -5.980 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.760 -15.124 -5.285 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.173 -15.773 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.346 -15.320 -7.917 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.231 -13.829 -7.663 1.00 0.00 H new ATOM 629 N ARG B 22 1.486 -12.945 -3.081 1.00 0.00 N ATOM 630 CA ARG B 22 1.164 -12.988 -1.626 1.00 0.00 C ATOM 631 C ARG B 22 -0.333 -12.731 -1.434 1.00 0.00 C ATOM 632 O ARG B 22 -0.896 -13.037 -0.404 1.00 0.00 O ATOM 633 CB ARG B 22 1.967 -11.915 -0.886 1.00 0.00 C ATOM 634 CG ARG B 22 3.446 -12.309 -0.863 1.00 0.00 C ATOM 635 CD ARG B 22 3.721 -13.187 0.358 1.00 0.00 C ATOM 636 NE ARG B 22 4.481 -12.404 1.372 1.00 0.00 N ATOM 637 CZ ARG B 22 4.506 -12.797 2.618 1.00 0.00 C ATOM 638 NH1 ARG B 22 3.439 -12.674 3.361 1.00 0.00 N ATOM 639 NH2 ARG B 22 5.593 -13.312 3.119 1.00 0.00 N ATOM 0 H ARG B 22 2.222 -12.290 -3.344 1.00 0.00 H new ATOM 0 HA ARG B 22 1.423 -13.968 -1.225 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.844 -10.950 -1.378 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.594 -11.804 0.132 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.705 -12.846 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.071 -11.416 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.782 -13.540 0.784 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.289 -14.070 0.064 1.00 0.00 H new ATOM 0 HE ARG B 22 4.982 -11.560 1.094 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.588 -12.272 2.969 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.457 -12.980 4.334 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.426 -13.409 2.538 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.611 -13.618 4.092 1.00 0.00 H new ATOM 653 N GLY B 23 -0.978 -12.173 -2.421 1.00 0.00 N ATOM 654 CA GLY B 23 -2.438 -11.900 -2.296 1.00 0.00 C ATOM 655 C GLY B 23 -2.657 -10.430 -1.921 1.00 0.00 C ATOM 656 O GLY B 23 -2.976 -10.112 -0.793 1.00 0.00 O ATOM 0 H GLY B 23 -0.558 -11.894 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.942 -12.125 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.876 -12.548 -1.537 1.00 0.00 H new ATOM 660 N PHE B 24 -2.492 -9.523 -2.853 1.00 0.00 N ATOM 661 CA PHE B 24 -2.696 -8.085 -2.529 1.00 0.00 C ATOM 662 C PHE B 24 -4.026 -7.611 -3.118 1.00 0.00 C ATOM 663 O PHE B 24 -4.466 -8.073 -4.152 1.00 0.00 O ATOM 664 CB PHE B 24 -1.547 -7.243 -3.109 1.00 0.00 C ATOM 665 CG PHE B 24 -1.715 -7.097 -4.606 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.661 -6.200 -5.127 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.928 -7.867 -5.474 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.817 -6.077 -6.514 1.00 0.00 C ATOM 669 CE2 PHE B 24 -1.086 -7.742 -6.860 1.00 0.00 C ATOM 670 CZ PHE B 24 -2.030 -6.849 -7.381 1.00 0.00 C ATOM 0 H PHE B 24 -2.226 -9.719 -3.818 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.712 -7.964 -1.446 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.533 -6.260 -2.639 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.591 -7.716 -2.887 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.268 -5.606 -4.460 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.200 -8.557 -5.074 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.544 -5.387 -6.916 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.479 -8.335 -7.528 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.152 -6.755 -8.450 1.00 0.00 H new ATOM 680 N PHE B 25 -4.661 -6.692 -2.459 1.00 0.00 N ATOM 681 CA PHE B 25 -5.965 -6.168 -2.957 1.00 0.00 C ATOM 682 C PHE B 25 -6.120 -4.713 -2.508 1.00 0.00 C ATOM 683 O PHE B 25 -6.591 -4.435 -1.422 1.00 0.00 O ATOM 684 CB PHE B 25 -7.107 -7.007 -2.376 1.00 0.00 C ATOM 685 CG PHE B 25 -8.179 -7.195 -3.421 1.00 0.00 C ATOM 686 CD1 PHE B 25 -8.652 -6.095 -4.147 1.00 0.00 C ATOM 687 CD2 PHE B 25 -8.702 -8.474 -3.664 1.00 0.00 C ATOM 688 CE1 PHE B 25 -9.649 -6.272 -5.116 1.00 0.00 C ATOM 689 CE2 PHE B 25 -9.697 -8.649 -4.632 1.00 0.00 C ATOM 690 CZ PHE B 25 -10.172 -7.548 -5.359 1.00 0.00 C ATOM 0 H PHE B 25 -4.334 -6.274 -1.588 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.995 -6.224 -4.045 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.730 -7.976 -2.049 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.524 -6.514 -1.498 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.249 -5.111 -3.960 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.337 -9.323 -3.104 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.014 -5.424 -5.676 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.100 -9.633 -4.820 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.940 -7.684 -6.106 1.00 0.00 H new ATOM 700 N TYR B 26 -5.719 -3.781 -3.329 1.00 0.00 N ATOM 701 CA TYR B 26 -5.835 -2.348 -2.940 1.00 0.00 C ATOM 702 C TYR B 26 -7.315 -1.955 -2.847 1.00 0.00 C ATOM 703 O TYR B 26 -8.129 -2.370 -3.648 1.00 0.00 O ATOM 704 CB TYR B 26 -5.103 -1.476 -3.974 1.00 0.00 C ATOM 705 CG TYR B 26 -6.038 -1.066 -5.094 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.729 -2.039 -5.825 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.207 0.292 -5.398 1.00 0.00 C ATOM 708 CE1 TYR B 26 -7.594 -1.653 -6.860 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.069 0.677 -6.430 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.763 -0.295 -7.163 1.00 0.00 C ATOM 711 OH TYR B 26 -8.614 0.082 -8.182 1.00 0.00 O ATOM 0 H TYR B 26 -5.317 -3.950 -4.251 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.376 -2.193 -1.964 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.701 -0.588 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.256 -2.025 -4.385 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.597 -3.085 -5.593 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.671 1.042 -4.835 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.130 -2.403 -7.423 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.200 1.724 -6.662 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.617 1.059 -8.261 1.00 0.00 H new ATOM 721 N THR B 27 -7.665 -1.155 -1.877 1.00 0.00 N ATOM 722 CA THR B 27 -9.088 -0.736 -1.731 1.00 0.00 C ATOM 723 C THR B 27 -9.249 0.707 -2.213 1.00 0.00 C ATOM 724 O THR B 27 -8.281 1.408 -2.432 1.00 0.00 O ATOM 725 CB THR B 27 -9.497 -0.831 -0.258 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.331 -0.885 0.552 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.332 -2.092 -0.038 1.00 0.00 C ATOM 0 H THR B 27 -7.027 -0.773 -1.179 1.00 0.00 H new ATOM 0 HA THR B 27 -9.723 -1.390 -2.329 1.00 0.00 H new ATOM 0 HB THR B 27 -10.088 0.044 0.012 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.590 -0.944 1.495 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.622 -2.158 1.011 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.226 -2.049 -0.660 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.744 -2.969 -0.308 1.00 0.00 H new