USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 340 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= -1.11! K(o=-1.1!,f=0) USER MOD Single : A 8 THR OG1 : rot 171:sc= 0.00943 USER MOD Single : A 9 SER OG : rot -52:sc= 0.0467! 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= -4.82! K(o=-4.8!,f=-0.94) USER MOD Single : A 18 ASN : amide:sc= -4.57! K(o=-4.6!,f=-2.4) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.143 K(o=-0.14,f=-2.5!) USER MOD Single : B 24 ASN : amide:sc= -1.64! C(o=-1.6!,f=-6.6!) USER MOD Single : B 25 GLN : amide:sc= -0.53 K(o=-0.53,f=0) USER MOD Single : B 26 HIS : no HE2:sc= -9.21! C(o=-9.2!,f=-9.5!) USER MOD Single : B 30 SER OG : rot 180:sc=0.000513 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot -30:sc= -0.897 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.428 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.218 3.162 0.626 1.00 0.00 N ATOM 11 CA ILE A 2 -4.788 3.258 0.228 1.00 0.00 C ATOM 12 C ILE A 2 -4.626 4.317 -0.862 1.00 0.00 C ATOM 13 O ILE A 2 -3.633 5.014 -0.925 1.00 0.00 O ATOM 14 CB ILE A 2 -4.312 1.895 -0.293 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.815 1.983 -0.625 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.105 1.497 -1.546 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.226 0.590 -0.910 1.00 0.00 C ATOM 0 HA ILE A 2 -4.188 3.544 1.092 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.476 1.137 0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.669 2.627 -1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.282 2.443 0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.757 0.528 -1.905 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.165 1.433 -1.301 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.957 2.246 -2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.165 0.684 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.351 -0.044 -0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.744 0.142 -1.758 1.00 0.00 H new ATOM 29 N VAL A 3 -5.595 4.436 -1.718 1.00 0.00 N ATOM 30 CA VAL A 3 -5.519 5.437 -2.810 1.00 0.00 C ATOM 31 C VAL A 3 -5.275 6.823 -2.231 1.00 0.00 C ATOM 32 O VAL A 3 -4.529 7.612 -2.768 1.00 0.00 O ATOM 33 CB VAL A 3 -6.854 5.443 -3.549 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.699 6.194 -4.860 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.289 4.006 -3.828 1.00 0.00 C ATOM 0 H VAL A 3 -6.447 3.875 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.702 5.181 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.609 5.935 -2.936 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.651 6.200 -5.391 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.390 7.219 -4.658 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.945 5.702 -5.474 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.243 4.011 -4.356 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.537 3.511 -4.442 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.399 3.470 -2.886 1.00 0.00 H new ATOM 45 N GLU A 4 -5.923 7.132 -1.155 1.00 0.00 N ATOM 46 CA GLU A 4 -5.763 8.484 -0.556 1.00 0.00 C ATOM 47 C GLU A 4 -4.344 8.682 -0.020 1.00 0.00 C ATOM 48 O GLU A 4 -3.646 9.598 -0.403 1.00 0.00 O ATOM 49 CB GLU A 4 -6.770 8.639 0.583 1.00 0.00 C ATOM 50 CG GLU A 4 -8.193 8.483 0.031 1.00 0.00 C ATOM 51 CD GLU A 4 -8.641 9.791 -0.627 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.497 10.452 -0.064 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.119 10.109 -1.684 1.00 0.00 O ATOM 0 H GLU A 4 -6.560 6.509 -0.659 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.942 9.236 -1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.583 7.890 1.353 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.656 9.616 1.054 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.224 7.671 -0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.878 8.217 0.836 1.00 0.00 H new ATOM 60 N GLN A 5 -3.926 7.846 0.878 1.00 0.00 N ATOM 61 CA GLN A 5 -2.565 7.996 1.467 1.00 0.00 C ATOM 62 C GLN A 5 -1.474 7.911 0.391 1.00 0.00 C ATOM 63 O GLN A 5 -0.436 8.531 0.512 1.00 0.00 O ATOM 64 CB GLN A 5 -2.348 6.886 2.497 1.00 0.00 C ATOM 65 CG GLN A 5 -3.533 6.851 3.462 1.00 0.00 C ATOM 66 CD GLN A 5 -3.279 5.803 4.545 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.087 5.624 5.435 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.183 5.098 4.508 1.00 0.00 N ATOM 0 H GLN A 5 -4.468 7.059 1.235 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.498 8.977 1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.245 5.924 1.995 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.423 7.060 3.046 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.675 7.832 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.449 6.615 2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.505 5.248 3.761 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.004 4.396 5.226 1.00 0.00 H new ATOM 77 N CYS A 6 -1.667 7.127 -0.638 1.00 0.00 N ATOM 78 CA CYS A 6 -0.610 6.985 -1.679 1.00 0.00 C ATOM 79 C CYS A 6 -0.821 7.954 -2.851 1.00 0.00 C ATOM 80 O CYS A 6 0.128 8.374 -3.481 1.00 0.00 O ATOM 81 CB CYS A 6 -0.656 5.555 -2.191 1.00 0.00 C ATOM 82 SG CYS A 6 -0.814 4.422 -0.789 1.00 0.00 S ATOM 0 H CYS A 6 -2.512 6.579 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 6 0.357 7.222 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.497 5.428 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.249 5.329 -2.755 1.00 0.00 H new ATOM 87 N CYS A 7 -2.040 8.309 -3.165 1.00 0.00 N ATOM 88 CA CYS A 7 -2.269 9.249 -4.313 1.00 0.00 C ATOM 89 C CYS A 7 -2.337 10.680 -3.791 1.00 0.00 C ATOM 90 O CYS A 7 -1.513 11.510 -4.119 1.00 0.00 O ATOM 91 CB CYS A 7 -3.584 8.895 -5.019 1.00 0.00 C ATOM 92 SG CYS A 7 -3.674 9.716 -6.639 1.00 0.00 S ATOM 0 H CYS A 7 -2.883 7.994 -2.684 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.447 9.159 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.656 7.815 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.429 9.200 -4.402 1.00 0.00 H new ATOM 97 N THR A 8 -3.299 10.974 -2.969 1.00 0.00 N ATOM 98 CA THR A 8 -3.405 12.341 -2.414 1.00 0.00 C ATOM 99 C THR A 8 -2.094 12.678 -1.725 1.00 0.00 C ATOM 100 O THR A 8 -1.855 13.796 -1.312 1.00 0.00 O ATOM 101 CB THR A 8 -4.524 12.365 -1.377 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.663 11.690 -1.891 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.882 13.806 -1.056 1.00 0.00 C ATOM 0 H THR A 8 -4.019 10.322 -2.658 1.00 0.00 H new ATOM 0 HA THR A 8 -3.616 13.059 -3.207 1.00 0.00 H new ATOM 0 HB THR A 8 -4.191 11.864 -0.468 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.326 11.578 -1.178 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.681 13.826 -0.315 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.006 14.319 -0.658 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.216 14.309 -1.964 1.00 0.00 H new ATOM 111 N SER A 9 -1.259 11.699 -1.565 1.00 0.00 N ATOM 112 CA SER A 9 0.021 11.927 -0.865 1.00 0.00 C ATOM 113 C SER A 9 0.992 10.791 -1.207 1.00 0.00 C ATOM 114 O SER A 9 0.928 10.218 -2.275 1.00 0.00 O ATOM 115 CB SER A 9 -0.280 11.941 0.630 1.00 0.00 C ATOM 116 OG SER A 9 -1.507 12.626 0.849 1.00 0.00 O ATOM 0 H SER A 9 -1.411 10.745 -1.892 1.00 0.00 H new ATOM 0 HA SER A 9 0.479 12.869 -1.166 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.345 10.922 1.011 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.528 12.433 1.172 1.00 0.00 H new ATOM 0 HG SER A 9 -1.475 13.502 0.411 1.00 0.00 H new ATOM 122 N ILE A 10 1.892 10.465 -0.310 1.00 0.00 N ATOM 123 CA ILE A 10 2.877 9.366 -0.570 1.00 0.00 C ATOM 124 C ILE A 10 2.776 8.326 0.546 1.00 0.00 C ATOM 125 O ILE A 10 2.668 8.658 1.710 1.00 0.00 O ATOM 126 CB ILE A 10 4.281 9.967 -0.597 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.351 11.016 -1.702 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.315 8.877 -0.878 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.597 11.873 -1.508 1.00 0.00 C ATOM 0 H ILE A 10 1.987 10.917 0.599 1.00 0.00 H new ATOM 0 HA ILE A 10 2.666 8.885 -1.525 1.00 0.00 H new ATOM 0 HB ILE A 10 4.495 10.422 0.370 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.378 10.531 -2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.459 11.642 -1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.312 9.317 -0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.266 8.119 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.105 8.417 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.649 12.623 -2.297 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.550 12.369 -0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.484 11.241 -1.550 1.00 0.00 H new ATOM 141 N CYS A 11 2.795 7.067 0.195 1.00 0.00 N ATOM 142 CA CYS A 11 2.684 5.984 1.225 1.00 0.00 C ATOM 143 C CYS A 11 4.063 5.389 1.515 1.00 0.00 C ATOM 144 O CYS A 11 5.039 5.701 0.862 1.00 0.00 O ATOM 145 CB CYS A 11 1.776 4.872 0.690 1.00 0.00 C ATOM 146 SG CYS A 11 0.051 5.406 0.748 1.00 0.00 S ATOM 0 H CYS A 11 2.883 6.737 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 11 2.270 6.408 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.055 4.624 -0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.906 3.967 1.284 1.00 0.00 H new ATOM 151 N SER A 12 4.132 4.513 2.488 1.00 0.00 N ATOM 152 CA SER A 12 5.424 3.849 2.844 1.00 0.00 C ATOM 153 C SER A 12 5.268 2.343 2.643 1.00 0.00 C ATOM 154 O SER A 12 4.204 1.789 2.836 1.00 0.00 O ATOM 155 CB SER A 12 5.766 4.136 4.306 1.00 0.00 C ATOM 156 OG SER A 12 6.132 5.503 4.442 1.00 0.00 O ATOM 0 H SER A 12 3.336 4.227 3.058 1.00 0.00 H new ATOM 0 HA SER A 12 6.225 4.231 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.910 3.911 4.943 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.584 3.494 4.633 1.00 0.00 H new ATOM 0 HG SER A 12 6.350 5.692 5.379 1.00 0.00 H new ATOM 162 N LEU A 13 6.318 1.680 2.248 1.00 0.00 N ATOM 163 CA LEU A 13 6.247 0.212 2.021 1.00 0.00 C ATOM 164 C LEU A 13 5.471 -0.464 3.157 1.00 0.00 C ATOM 165 O LEU A 13 4.779 -1.436 2.951 1.00 0.00 O ATOM 166 CB LEU A 13 7.690 -0.333 1.972 1.00 0.00 C ATOM 167 CG LEU A 13 7.820 -1.466 0.942 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.555 -0.934 -0.485 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.236 -2.047 1.034 1.00 0.00 C ATOM 0 H LEU A 13 7.232 2.098 2.071 1.00 0.00 H new ATOM 0 HA LEU A 13 5.729 0.002 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.378 0.474 1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.977 -0.699 2.958 1.00 0.00 H new ATOM 0 HG LEU A 13 7.084 -2.241 1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.651 -1.750 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.547 -0.522 -0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.279 -0.155 -0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.346 -2.853 0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.965 -1.265 0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.405 -2.436 2.038 1.00 0.00 H new ATOM 181 N TYR A 14 5.578 0.034 4.353 1.00 0.00 N ATOM 182 CA TYR A 14 4.840 -0.614 5.473 1.00 0.00 C ATOM 183 C TYR A 14 3.335 -0.483 5.215 1.00 0.00 C ATOM 184 O TYR A 14 2.560 -1.363 5.534 1.00 0.00 O ATOM 185 CB TYR A 14 5.253 0.043 6.816 1.00 0.00 C ATOM 186 CG TYR A 14 4.120 0.856 7.410 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.172 2.247 7.388 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.027 0.206 7.984 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.131 2.998 7.945 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.982 0.950 8.540 1.00 0.00 C ATOM 191 CZ TYR A 14 2.034 2.349 8.523 1.00 0.00 C ATOM 192 OH TYR A 14 1.005 3.085 9.074 1.00 0.00 O ATOM 0 H TYR A 14 6.136 0.850 4.605 1.00 0.00 H new ATOM 0 HA TYR A 14 5.087 -1.674 5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.556 -0.730 7.522 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.119 0.686 6.656 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.018 2.748 6.940 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.988 -0.873 7.999 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.174 4.077 7.929 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.135 0.446 8.982 1.00 0.00 H new ATOM 0 HH TYR A 14 0.323 2.478 9.431 1.00 0.00 H new ATOM 202 N GLN A 15 2.921 0.609 4.640 1.00 0.00 N ATOM 203 CA GLN A 15 1.479 0.793 4.363 1.00 0.00 C ATOM 204 C GLN A 15 1.116 -0.038 3.139 1.00 0.00 C ATOM 205 O GLN A 15 0.023 -0.539 3.018 1.00 0.00 O ATOM 206 CB GLN A 15 1.187 2.267 4.074 1.00 0.00 C ATOM 207 CG GLN A 15 1.793 3.146 5.165 1.00 0.00 C ATOM 208 CD GLN A 15 1.634 4.612 4.770 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.019 5.500 5.504 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.076 4.902 3.628 1.00 0.00 N ATOM 0 H GLN A 15 3.522 1.381 4.351 1.00 0.00 H new ATOM 0 HA GLN A 15 0.894 0.478 5.227 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.598 2.544 3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.110 2.429 4.022 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.299 2.957 6.118 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.847 2.905 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.754 4.154 3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.962 5.876 3.349 1.00 0.00 H new ATOM 219 N LEU A 16 2.038 -0.176 2.226 1.00 0.00 N ATOM 220 CA LEU A 16 1.778 -0.965 0.997 1.00 0.00 C ATOM 221 C LEU A 16 1.782 -2.456 1.345 1.00 0.00 C ATOM 222 O LEU A 16 0.873 -3.187 1.006 1.00 0.00 O ATOM 223 CB LEU A 16 2.898 -0.646 -0.012 1.00 0.00 C ATOM 224 CG LEU A 16 2.396 -0.720 -1.463 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.229 0.261 -1.689 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.557 -0.391 -2.424 1.00 0.00 C ATOM 0 H LEU A 16 2.971 0.231 2.284 1.00 0.00 H new ATOM 0 HA LEU A 16 0.808 -0.713 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.293 0.351 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.721 -1.348 0.124 1.00 0.00 H new ATOM 0 HG LEU A 16 2.034 -1.729 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.890 0.191 -2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.407 0.009 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.564 1.278 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.203 -0.443 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.927 0.613 -2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.363 -1.111 -2.281 1.00 0.00 H new ATOM 238 N GLU A 17 2.798 -2.906 2.026 1.00 0.00 N ATOM 239 CA GLU A 17 2.856 -4.345 2.404 1.00 0.00 C ATOM 240 C GLU A 17 1.660 -4.651 3.299 1.00 0.00 C ATOM 241 O GLU A 17 1.231 -5.779 3.440 1.00 0.00 O ATOM 242 CB GLU A 17 4.144 -4.619 3.189 1.00 0.00 C ATOM 243 CG GLU A 17 5.369 -4.236 2.345 1.00 0.00 C ATOM 244 CD GLU A 17 6.559 -3.928 3.261 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.378 -4.811 3.453 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.629 -2.813 3.752 1.00 0.00 O ATOM 0 H GLU A 17 3.589 -2.341 2.337 1.00 0.00 H new ATOM 0 HA GLU A 17 2.838 -4.967 1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.141 -4.049 4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.196 -5.673 3.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.623 -5.050 1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.139 -3.367 1.728 1.00 0.00 H new ATOM 253 N ASN A 18 1.139 -3.633 3.916 1.00 0.00 N ATOM 254 CA ASN A 18 -0.021 -3.798 4.837 1.00 0.00 C ATOM 255 C ASN A 18 -1.258 -4.295 4.056 1.00 0.00 C ATOM 256 O ASN A 18 -2.056 -5.049 4.575 1.00 0.00 O ATOM 257 CB ASN A 18 -0.289 -2.427 5.501 1.00 0.00 C ATOM 258 CG ASN A 18 0.117 -2.434 6.967 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.119 -3.393 7.675 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.722 -1.394 7.456 1.00 0.00 N ATOM 0 H ASN A 18 1.473 -2.674 3.821 1.00 0.00 H new ATOM 0 HA ASN A 18 0.195 -4.543 5.603 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.263 -1.650 4.972 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.347 -2.180 5.416 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.001 -1.381 8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.919 -0.591 6.859 1.00 0.00 H new ATOM 267 N TYR A 19 -1.425 -3.894 2.817 1.00 0.00 N ATOM 268 CA TYR A 19 -2.615 -4.370 2.034 1.00 0.00 C ATOM 269 C TYR A 19 -2.280 -5.704 1.373 1.00 0.00 C ATOM 270 O TYR A 19 -3.101 -6.299 0.702 1.00 0.00 O ATOM 271 CB TYR A 19 -2.977 -3.343 0.958 1.00 0.00 C ATOM 272 CG TYR A 19 -3.428 -2.066 1.623 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.752 -1.920 2.058 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.513 -1.033 1.812 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.154 -0.733 2.687 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.911 0.154 2.439 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.232 0.303 2.879 1.00 0.00 C ATOM 278 OH TYR A 19 -4.626 1.473 3.498 1.00 0.00 O ATOM 0 H TYR A 19 -0.797 -3.265 2.317 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.464 -4.494 2.707 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.116 -3.150 0.318 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.768 -3.733 0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.462 -2.720 1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.494 -1.148 1.474 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.174 -0.618 3.023 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.200 0.954 2.583 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.864 2.087 3.553 1.00 0.00 H new ATOM 288 N CYS A 20 -1.076 -6.177 1.560 1.00 0.00 N ATOM 289 CA CYS A 20 -0.661 -7.474 0.952 1.00 0.00 C ATOM 290 C CYS A 20 -0.638 -8.564 2.022 1.00 0.00 C ATOM 291 O CYS A 20 -0.330 -8.320 3.171 1.00 0.00 O ATOM 292 CB CYS A 20 0.733 -7.323 0.350 1.00 0.00 C ATOM 293 SG CYS A 20 1.394 -8.956 -0.054 1.00 0.00 S ATOM 0 H CYS A 20 -0.355 -5.714 2.114 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.371 -7.752 0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.689 -6.705 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.392 -6.816 1.055 1.00 0.00 H new ATOM 298 N ASN A 21 -0.960 -9.769 1.645 1.00 0.00 N ATOM 299 CA ASN A 21 -0.957 -10.886 2.620 1.00 0.00 C ATOM 300 C ASN A 21 0.459 -11.069 3.175 1.00 0.00 C ATOM 301 O ASN A 21 1.359 -11.303 2.385 1.00 0.00 O ATOM 302 CB ASN A 21 -1.403 -12.162 1.899 1.00 0.00 C ATOM 303 CG ASN A 21 -2.928 -12.188 1.776 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.623 -11.525 2.520 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.479 -12.934 0.861 1.00 0.00 N ATOM 306 OXT ASN A 21 0.619 -10.971 4.381 1.00 0.00 O ATOM 0 H ASN A 21 -1.227 -10.027 0.695 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.637 -10.672 3.445 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.949 -12.208 0.909 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.059 -13.039 2.448 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.494 -12.962 0.769 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.895 -13.490 0.237 1.00 0.00 H new ATOM 314 N PHE B 22 12.364 1.694 -0.765 1.00 0.00 N ATOM 315 CA PHE B 22 11.413 2.013 -1.867 1.00 0.00 C ATOM 316 C PHE B 22 11.412 3.530 -2.099 1.00 0.00 C ATOM 317 O PHE B 22 11.811 4.295 -1.244 1.00 0.00 O ATOM 318 CB PHE B 22 9.999 1.525 -1.474 1.00 0.00 C ATOM 319 CG PHE B 22 9.277 0.966 -2.683 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.321 1.740 -3.353 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.567 -0.328 -3.129 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.656 1.217 -4.468 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.903 -0.850 -4.244 1.00 0.00 C ATOM 324 CZ PHE B 22 7.947 -0.078 -4.914 1.00 0.00 C ATOM 0 HA PHE B 22 11.715 1.512 -2.787 1.00 0.00 H new ATOM 0 HB2 PHE B 22 10.073 0.760 -0.701 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.427 2.351 -1.051 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.097 2.739 -3.010 1.00 0.00 H new ATOM 0 HD2 PHE B 22 10.304 -0.924 -2.612 1.00 0.00 H new ATOM 0 HE1 PHE B 22 6.918 1.813 -4.985 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.128 -1.849 -4.588 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.434 -0.481 -5.775 1.00 0.00 H new ATOM 336 N VAL B 23 10.968 3.971 -3.245 1.00 0.00 N ATOM 337 CA VAL B 23 10.948 5.436 -3.515 1.00 0.00 C ATOM 338 C VAL B 23 9.711 6.063 -2.878 1.00 0.00 C ATOM 339 O VAL B 23 8.686 5.428 -2.729 1.00 0.00 O ATOM 340 CB VAL B 23 10.902 5.693 -5.021 1.00 0.00 C ATOM 341 CG1 VAL B 23 9.572 5.184 -5.589 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.015 7.199 -5.271 1.00 0.00 C ATOM 0 H VAL B 23 10.620 3.383 -4.002 1.00 0.00 H new ATOM 0 HA VAL B 23 11.851 5.877 -3.093 1.00 0.00 H new ATOM 0 HB VAL B 23 11.726 5.171 -5.508 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.541 5.368 -6.663 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.482 4.114 -5.401 1.00 0.00 H new ATOM 0 HG13 VAL B 23 8.746 5.708 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.983 7.393 -6.343 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.185 7.712 -4.785 1.00 0.00 H new ATOM 0 HG23 VAL B 23 11.957 7.566 -4.864 1.00 0.00 H new ATOM 352 N ASN B 24 9.797 7.315 -2.518 1.00 0.00 N ATOM 353 CA ASN B 24 8.635 8.013 -1.909 1.00 0.00 C ATOM 354 C ASN B 24 7.983 8.891 -2.981 1.00 0.00 C ATOM 355 O ASN B 24 8.364 10.027 -3.188 1.00 0.00 O ATOM 356 CB ASN B 24 9.128 8.883 -0.752 1.00 0.00 C ATOM 357 CG ASN B 24 10.301 8.199 -0.050 1.00 0.00 C ATOM 358 OD1 ASN B 24 10.550 7.026 -0.251 1.00 0.00 O ATOM 359 ND2 ASN B 24 11.034 8.887 0.777 1.00 0.00 N ATOM 0 H ASN B 24 10.634 7.888 -2.622 1.00 0.00 H new ATOM 0 HA ASN B 24 7.909 7.293 -1.531 1.00 0.00 H new ATOM 0 HB2 ASN B 24 9.436 9.860 -1.125 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.318 9.054 -0.043 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.817 8.442 1.256 1.00 0.00 H new ATOM 0 HD22 ASN B 24 10.825 9.871 0.946 1.00 0.00 H new ATOM 366 N GLN B 25 7.016 8.362 -3.675 1.00 0.00 N ATOM 367 CA GLN B 25 6.335 9.143 -4.757 1.00 0.00 C ATOM 368 C GLN B 25 4.822 8.937 -4.678 1.00 0.00 C ATOM 369 O GLN B 25 4.346 7.884 -4.305 1.00 0.00 O ATOM 370 CB GLN B 25 6.849 8.654 -6.116 1.00 0.00 C ATOM 371 CG GLN B 25 6.323 9.554 -7.237 1.00 0.00 C ATOM 372 CD GLN B 25 6.514 8.848 -8.569 1.00 0.00 C ATOM 373 OE1 GLN B 25 5.722 9.000 -9.478 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.544 8.075 -8.719 1.00 0.00 N ATOM 0 H GLN B 25 6.662 7.415 -3.542 1.00 0.00 H new ATOM 0 HA GLN B 25 6.552 10.204 -4.634 1.00 0.00 H new ATOM 0 HB2 GLN B 25 7.939 8.654 -6.122 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.529 7.626 -6.285 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.268 9.777 -7.077 1.00 0.00 H new ATOM 0 HG3 GLN B 25 6.854 10.506 -7.236 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.205 7.952 -7.952 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.693 7.590 -9.604 1.00 0.00 H new ATOM 383 N HIS B 26 4.061 9.939 -5.038 1.00 0.00 N ATOM 384 CA HIS B 26 2.585 9.801 -4.996 1.00 0.00 C ATOM 385 C HIS B 26 2.146 8.858 -6.118 1.00 0.00 C ATOM 386 O HIS B 26 2.212 9.196 -7.283 1.00 0.00 O ATOM 387 CB HIS B 26 1.933 11.168 -5.228 1.00 0.00 C ATOM 388 CG HIS B 26 2.484 12.192 -4.271 1.00 0.00 C ATOM 389 ND1 HIS B 26 1.672 12.870 -3.371 1.00 0.00 N ATOM 390 CD2 HIS B 26 3.752 12.686 -4.075 1.00 0.00 C ATOM 391 CE1 HIS B 26 2.452 13.724 -2.682 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.724 13.650 -3.075 1.00 0.00 N ATOM 0 H HIS B 26 4.404 10.845 -5.358 1.00 0.00 H new ATOM 0 HA HIS B 26 2.284 9.409 -4.025 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.109 11.491 -6.254 1.00 0.00 H new ATOM 0 HB3 HIS B 26 0.854 11.088 -5.100 1.00 0.00 H new ATOM 0 HD1 HIS B 26 0.667 12.744 -3.253 1.00 0.00 H new ATOM 0 HD2 HIS B 26 4.633 12.373 -4.615 1.00 0.00 H new ATOM 0 HE1 HIS B 26 2.093 14.386 -1.908 1.00 0.00 H new ATOM 401 N LEU B 27 1.702 7.678 -5.784 1.00 0.00 N ATOM 402 CA LEU B 27 1.265 6.719 -6.833 1.00 0.00 C ATOM 403 C LEU B 27 -0.237 6.860 -7.065 1.00 0.00 C ATOM 404 O LEU B 27 -0.991 7.182 -6.170 1.00 0.00 O ATOM 405 CB LEU B 27 1.552 5.292 -6.376 1.00 0.00 C ATOM 406 CG LEU B 27 2.983 5.176 -5.828 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.109 3.898 -5.002 1.00 0.00 C ATOM 408 CD2 LEU B 27 3.972 5.121 -6.991 1.00 0.00 C ATOM 0 H LEU B 27 1.623 7.337 -4.826 1.00 0.00 H new ATOM 0 HA LEU B 27 1.807 6.933 -7.754 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.837 5.000 -5.606 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.420 4.604 -7.211 1.00 0.00 H new ATOM 0 HG LEU B 27 3.201 6.041 -5.202 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.124 3.815 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.403 3.930 -4.172 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.890 3.035 -5.631 1.00 0.00 H new ATOM 0 HD21 LEU B 27 4.987 5.039 -6.602 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.751 4.255 -7.616 1.00 0.00 H new ATOM 0 HD23 LEU B 27 3.884 6.030 -7.587 1.00 0.00 H new ATOM 420 N CYS B 28 -0.668 6.594 -8.261 1.00 0.00 N ATOM 421 CA CYS B 28 -2.113 6.684 -8.588 1.00 0.00 C ATOM 422 C CYS B 28 -2.389 5.780 -9.788 1.00 0.00 C ATOM 423 O CYS B 28 -1.500 5.119 -10.288 1.00 0.00 O ATOM 424 CB CYS B 28 -2.472 8.128 -8.939 1.00 0.00 C ATOM 425 SG CYS B 28 -1.958 9.229 -7.596 1.00 0.00 S ATOM 0 H CYS B 28 -0.071 6.313 -9.039 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.713 6.370 -7.734 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.982 8.419 -9.868 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.546 8.216 -9.104 1.00 0.00 H new ATOM 430 N GLY B 29 -3.602 5.737 -10.261 1.00 0.00 N ATOM 431 CA GLY B 29 -3.901 4.863 -11.430 1.00 0.00 C ATOM 432 C GLY B 29 -3.362 3.459 -11.164 1.00 0.00 C ATOM 433 O GLY B 29 -3.378 2.977 -10.049 1.00 0.00 O ATOM 0 H GLY B 29 -4.394 6.264 -9.893 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.976 4.825 -11.604 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.447 5.274 -12.331 1.00 0.00 H new ATOM 437 N SER B 30 -2.886 2.798 -12.180 1.00 0.00 N ATOM 438 CA SER B 30 -2.349 1.423 -11.983 1.00 0.00 C ATOM 439 C SER B 30 -0.966 1.493 -11.325 1.00 0.00 C ATOM 440 O SER B 30 -0.504 0.533 -10.744 1.00 0.00 O ATOM 441 CB SER B 30 -2.247 0.711 -13.334 1.00 0.00 C ATOM 442 OG SER B 30 -3.371 1.058 -14.132 1.00 0.00 O ATOM 0 H SER B 30 -2.845 3.149 -13.137 1.00 0.00 H new ATOM 0 HA SER B 30 -3.023 0.865 -11.334 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.325 0.996 -13.840 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.209 -0.368 -13.188 1.00 0.00 H new ATOM 0 HG SER B 30 -3.309 0.605 -14.999 1.00 0.00 H new ATOM 448 N ASP B 31 -0.304 2.621 -11.400 1.00 0.00 N ATOM 449 CA ASP B 31 1.045 2.736 -10.760 1.00 0.00 C ATOM 450 C ASP B 31 0.962 2.176 -9.341 1.00 0.00 C ATOM 451 O ASP B 31 1.650 1.241 -8.981 1.00 0.00 O ATOM 452 CB ASP B 31 1.464 4.209 -10.696 1.00 0.00 C ATOM 453 CG ASP B 31 1.320 4.845 -12.080 1.00 0.00 C ATOM 454 OD1 ASP B 31 1.840 4.279 -13.027 1.00 0.00 O ATOM 455 OD2 ASP B 31 0.692 5.887 -12.170 1.00 0.00 O ATOM 0 H ASP B 31 -0.635 3.462 -11.873 1.00 0.00 H new ATOM 0 HA ASP B 31 1.778 2.179 -11.344 1.00 0.00 H new ATOM 0 HB2 ASP B 31 0.846 4.742 -9.974 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.496 4.289 -10.353 1.00 0.00 H new ATOM 460 N LEU B 32 0.100 2.737 -8.547 1.00 0.00 N ATOM 461 CA LEU B 32 -0.080 2.254 -7.154 1.00 0.00 C ATOM 462 C LEU B 32 -0.270 0.737 -7.176 1.00 0.00 C ATOM 463 O LEU B 32 0.449 0.001 -6.530 1.00 0.00 O ATOM 464 CB LEU B 32 -1.325 2.933 -6.585 1.00 0.00 C ATOM 465 CG LEU B 32 -1.726 2.311 -5.250 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.533 2.311 -4.290 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.863 3.140 -4.658 1.00 0.00 C ATOM 0 H LEU B 32 -0.497 3.522 -8.808 1.00 0.00 H new ATOM 0 HA LEU B 32 0.788 2.490 -6.539 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.134 3.998 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.148 2.844 -7.294 1.00 0.00 H new ATOM 0 HG LEU B 32 -2.048 1.281 -5.402 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.830 1.865 -3.341 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.283 1.732 -4.723 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.201 3.336 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.166 2.712 -3.702 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.525 4.165 -4.506 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.711 3.135 -5.342 1.00 0.00 H new ATOM 479 N VAL B 33 -1.229 0.263 -7.924 1.00 0.00 N ATOM 480 CA VAL B 33 -1.456 -1.206 -7.997 1.00 0.00 C ATOM 481 C VAL B 33 -0.146 -1.894 -8.324 1.00 0.00 C ATOM 482 O VAL B 33 0.331 -2.738 -7.592 1.00 0.00 O ATOM 483 CB VAL B 33 -2.448 -1.526 -9.121 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.360 -3.021 -9.487 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.858 -1.186 -8.658 1.00 0.00 C ATOM 0 H VAL B 33 -1.864 0.830 -8.487 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.849 -1.551 -7.041 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.203 -0.933 -10.003 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.067 -3.242 -10.286 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.349 -3.255 -9.822 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.601 -3.625 -8.612 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.567 -1.412 -9.455 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.103 -1.777 -7.775 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.914 -0.126 -8.412 1.00 0.00 H new ATOM 495 N GLU B 34 0.411 -1.551 -9.452 1.00 0.00 N ATOM 496 CA GLU B 34 1.671 -2.176 -9.900 1.00 0.00 C ATOM 497 C GLU B 34 2.606 -2.320 -8.703 1.00 0.00 C ATOM 498 O GLU B 34 3.228 -3.343 -8.509 1.00 0.00 O ATOM 499 CB GLU B 34 2.296 -1.284 -10.974 1.00 0.00 C ATOM 500 CG GLU B 34 1.754 -1.664 -12.358 1.00 0.00 C ATOM 501 CD GLU B 34 2.421 -0.796 -13.427 1.00 0.00 C ATOM 502 OE1 GLU B 34 2.890 0.277 -13.083 1.00 0.00 O ATOM 503 OE2 GLU B 34 2.452 -1.219 -14.571 1.00 0.00 O ATOM 0 H GLU B 34 0.033 -0.850 -10.089 1.00 0.00 H new ATOM 0 HA GLU B 34 1.489 -3.166 -10.319 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.074 -0.238 -10.763 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.381 -1.389 -10.959 1.00 0.00 H new ATOM 0 HG2 GLU B 34 1.947 -2.718 -12.558 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.673 -1.527 -12.386 1.00 0.00 H new ATOM 510 N ALA B 35 2.676 -1.313 -7.880 1.00 0.00 N ATOM 511 CA ALA B 35 3.537 -1.412 -6.679 1.00 0.00 C ATOM 512 C ALA B 35 3.089 -2.631 -5.883 1.00 0.00 C ATOM 513 O ALA B 35 3.833 -3.564 -5.703 1.00 0.00 O ATOM 514 CB ALA B 35 3.386 -0.142 -5.842 1.00 0.00 C ATOM 0 H ALA B 35 2.175 -0.431 -7.989 1.00 0.00 H new ATOM 0 HA ALA B 35 4.585 -1.517 -6.958 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.019 -0.212 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.686 0.722 -6.435 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.346 -0.029 -5.536 1.00 0.00 H new ATOM 520 N LEU B 36 1.865 -2.658 -5.437 1.00 0.00 N ATOM 521 CA LEU B 36 1.387 -3.853 -4.693 1.00 0.00 C ATOM 522 C LEU B 36 1.711 -5.089 -5.521 1.00 0.00 C ATOM 523 O LEU B 36 2.283 -6.045 -5.039 1.00 0.00 O ATOM 524 CB LEU B 36 -0.125 -3.765 -4.496 1.00 0.00 C ATOM 525 CG LEU B 36 -0.461 -2.649 -3.495 1.00 0.00 C ATOM 526 CD1 LEU B 36 -1.890 -2.173 -3.732 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.353 -3.182 -2.066 1.00 0.00 C ATOM 0 H LEU B 36 1.181 -1.911 -5.554 1.00 0.00 H new ATOM 0 HA LEU B 36 1.872 -3.906 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.613 -3.568 -5.450 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.509 -4.718 -4.133 1.00 0.00 H new ATOM 0 HG LEU B 36 0.239 -1.825 -3.633 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.132 -1.381 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.982 -1.791 -4.749 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.579 -3.006 -3.594 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.593 -2.385 -1.362 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.052 -4.008 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.663 -3.534 -1.885 1.00 0.00 H new ATOM 539 N TYR B 37 1.372 -5.062 -6.779 1.00 0.00 N ATOM 540 CA TYR B 37 1.689 -6.218 -7.650 1.00 0.00 C ATOM 541 C TYR B 37 3.188 -6.496 -7.519 1.00 0.00 C ATOM 542 O TYR B 37 3.653 -7.601 -7.703 1.00 0.00 O ATOM 543 CB TYR B 37 1.332 -5.868 -9.100 1.00 0.00 C ATOM 544 CG TYR B 37 1.267 -7.131 -9.928 1.00 0.00 C ATOM 545 CD1 TYR B 37 0.038 -7.768 -10.140 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.436 -7.665 -10.483 1.00 0.00 C ATOM 547 CE1 TYR B 37 -0.022 -8.937 -10.908 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.376 -8.834 -11.251 1.00 0.00 C ATOM 549 CZ TYR B 37 1.148 -9.470 -11.464 1.00 0.00 C ATOM 550 OH TYR B 37 1.089 -10.623 -12.222 1.00 0.00 O ATOM 0 H TYR B 37 0.890 -4.289 -7.238 1.00 0.00 H new ATOM 0 HA TYR B 37 1.120 -7.101 -7.360 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.374 -5.350 -9.134 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.077 -5.188 -9.514 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.864 -7.357 -9.711 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.384 -7.175 -10.319 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.970 -9.428 -11.072 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.278 -9.245 -11.679 1.00 0.00 H new ATOM 0 HH TYR B 37 1.989 -10.856 -12.533 1.00 0.00 H new ATOM 560 N LEU B 38 3.938 -5.481 -7.176 1.00 0.00 N ATOM 561 CA LEU B 38 5.404 -5.633 -6.992 1.00 0.00 C ATOM 562 C LEU B 38 5.666 -6.123 -5.558 1.00 0.00 C ATOM 563 O LEU B 38 6.178 -7.202 -5.333 1.00 0.00 O ATOM 564 CB LEU B 38 6.042 -4.248 -7.212 1.00 0.00 C ATOM 565 CG LEU B 38 7.464 -4.359 -7.765 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.434 -4.700 -9.259 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.154 -3.008 -7.577 1.00 0.00 C ATOM 0 H LEU B 38 3.585 -4.538 -7.014 1.00 0.00 H new ATOM 0 HA LEU B 38 5.828 -6.352 -7.693 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.428 -3.670 -7.903 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.060 -3.702 -6.269 1.00 0.00 H new ATOM 0 HG LEU B 38 7.999 -5.148 -7.238 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.454 -4.775 -9.636 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.922 -5.651 -9.405 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.904 -3.916 -9.800 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.171 -3.062 -7.964 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.601 -2.239 -8.116 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.182 -2.758 -6.516 1.00 0.00 H new ATOM 579 N VAL B 39 5.301 -5.321 -4.594 1.00 0.00 N ATOM 580 CA VAL B 39 5.493 -5.686 -3.162 1.00 0.00 C ATOM 581 C VAL B 39 4.892 -7.064 -2.891 1.00 0.00 C ATOM 582 O VAL B 39 5.548 -7.957 -2.391 1.00 0.00 O ATOM 583 CB VAL B 39 4.770 -4.640 -2.298 1.00 0.00 C ATOM 584 CG1 VAL B 39 5.010 -4.900 -0.817 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.293 -3.254 -2.636 1.00 0.00 C ATOM 0 H VAL B 39 4.869 -4.409 -4.743 1.00 0.00 H new ATOM 0 HA VAL B 39 6.557 -5.711 -2.925 1.00 0.00 H new ATOM 0 HB VAL B 39 3.702 -4.707 -2.505 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.488 -4.147 -0.226 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.635 -5.890 -0.556 1.00 0.00 H new ATOM 0 HG13 VAL B 39 6.078 -4.850 -0.607 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.780 -2.512 -2.023 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.364 -3.211 -2.438 1.00 0.00 H new ATOM 0 HG23 VAL B 39 5.110 -3.043 -3.690 1.00 0.00 H new ATOM 595 N CYS B 40 3.640 -7.227 -3.191 1.00 0.00 N ATOM 596 CA CYS B 40 2.965 -8.526 -2.931 1.00 0.00 C ATOM 597 C CYS B 40 3.425 -9.586 -3.943 1.00 0.00 C ATOM 598 O CYS B 40 3.469 -10.760 -3.644 1.00 0.00 O ATOM 599 CB CYS B 40 1.445 -8.307 -3.025 1.00 0.00 C ATOM 600 SG CYS B 40 0.578 -9.380 -1.852 1.00 0.00 S ATOM 0 H CYS B 40 3.047 -6.510 -3.610 1.00 0.00 H new ATOM 0 HA CYS B 40 3.226 -8.888 -1.937 1.00 0.00 H new ATOM 0 HB2 CYS B 40 1.208 -7.264 -2.817 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.103 -8.515 -4.039 1.00 0.00 H new ATOM 605 N GLY B 41 3.774 -9.196 -5.131 1.00 0.00 N ATOM 606 CA GLY B 41 4.227 -10.211 -6.125 1.00 0.00 C ATOM 607 C GLY B 41 3.207 -11.355 -6.195 1.00 0.00 C ATOM 608 O GLY B 41 2.057 -11.153 -6.529 1.00 0.00 O ATOM 0 H GLY B 41 3.767 -8.230 -5.459 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.338 -9.749 -7.106 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.205 -10.600 -5.843 1.00 0.00 H new ATOM 612 N GLU B 42 3.626 -12.557 -5.895 1.00 0.00 N ATOM 613 CA GLU B 42 2.688 -13.719 -5.958 1.00 0.00 C ATOM 614 C GLU B 42 1.868 -13.833 -4.666 1.00 0.00 C ATOM 615 O GLU B 42 0.870 -14.523 -4.621 1.00 0.00 O ATOM 616 CB GLU B 42 3.487 -15.004 -6.164 1.00 0.00 C ATOM 617 CG GLU B 42 4.309 -14.896 -7.451 1.00 0.00 C ATOM 618 CD GLU B 42 4.957 -16.247 -7.761 1.00 0.00 C ATOM 619 OE1 GLU B 42 6.104 -16.251 -8.176 1.00 0.00 O ATOM 620 OE2 GLU B 42 4.294 -17.255 -7.578 1.00 0.00 O ATOM 0 H GLU B 42 4.578 -12.785 -5.609 1.00 0.00 H new ATOM 0 HA GLU B 42 2.002 -13.565 -6.791 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.146 -15.175 -5.313 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.813 -15.858 -6.222 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.669 -14.590 -8.279 1.00 0.00 H new ATOM 0 HG3 GLU B 42 5.076 -14.130 -7.341 1.00 0.00 H new ATOM 627 N ARG B 43 2.277 -13.176 -3.617 1.00 0.00 N ATOM 628 CA ARG B 43 1.506 -13.274 -2.339 1.00 0.00 C ATOM 629 C ARG B 43 0.036 -12.940 -2.602 1.00 0.00 C ATOM 630 O ARG B 43 -0.859 -13.624 -2.146 1.00 0.00 O ATOM 631 CB ARG B 43 2.073 -12.296 -1.303 1.00 0.00 C ATOM 632 CG ARG B 43 3.364 -12.849 -0.696 1.00 0.00 C ATOM 633 CD ARG B 43 3.894 -11.865 0.360 1.00 0.00 C ATOM 634 NE ARG B 43 5.366 -12.040 0.500 1.00 0.00 N ATOM 635 CZ ARG B 43 6.059 -11.203 1.225 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.350 -11.357 1.343 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.463 -10.213 1.830 1.00 0.00 N ATOM 0 H ARG B 43 3.104 -12.580 -3.585 1.00 0.00 H new ATOM 0 HA ARG B 43 1.589 -14.290 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.269 -11.332 -1.773 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.339 -12.124 -0.516 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.178 -13.822 -0.241 1.00 0.00 H new ATOM 0 HG3 ARG B 43 4.110 -12.999 -1.476 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.664 -10.841 0.067 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.403 -12.041 1.317 1.00 0.00 H new ATOM 0 HE ARG B 43 5.834 -12.814 0.029 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.817 -12.130 0.869 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.892 -10.704 1.909 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.454 -10.092 1.737 1.00 0.00 H new ATOM 0 HH22 ARG B 43 6.005 -9.560 2.396 1.00 0.00 H new ATOM 651 N GLY B 44 -0.213 -11.892 -3.335 1.00 0.00 N ATOM 652 CA GLY B 44 -1.625 -11.491 -3.645 1.00 0.00 C ATOM 653 C GLY B 44 -2.048 -10.337 -2.730 1.00 0.00 C ATOM 654 O GLY B 44 -1.923 -10.411 -1.522 1.00 0.00 O ATOM 0 H GLY B 44 0.503 -11.287 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.706 -11.188 -4.689 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.293 -12.341 -3.507 1.00 0.00 H new ATOM 658 N TYR B 45 -2.548 -9.267 -3.304 1.00 0.00 N ATOM 659 CA TYR B 45 -2.990 -8.089 -2.495 1.00 0.00 C ATOM 660 C TYR B 45 -4.456 -7.806 -2.800 1.00 0.00 C ATOM 661 O TYR B 45 -5.060 -8.454 -3.633 1.00 0.00 O ATOM 662 CB TYR B 45 -2.160 -6.861 -2.881 1.00 0.00 C ATOM 663 CG TYR B 45 -2.349 -6.584 -4.349 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.205 -5.565 -4.774 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.660 -7.355 -5.283 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.371 -5.318 -6.140 1.00 0.00 C ATOM 667 CE2 TYR B 45 -1.823 -7.113 -6.650 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.680 -6.094 -7.081 1.00 0.00 C ATOM 669 OH TYR B 45 -2.843 -5.856 -8.430 1.00 0.00 O ATOM 0 H TYR B 45 -2.669 -9.161 -4.311 1.00 0.00 H new ATOM 0 HA TYR B 45 -2.857 -8.303 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.469 -5.997 -2.292 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.106 -7.035 -2.663 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.738 -4.969 -4.048 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -0.999 -8.141 -4.950 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -4.031 -4.530 -6.470 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.288 -7.712 -7.373 1.00 0.00 H new ATOM 0 HH TYR B 45 -3.744 -5.508 -8.594 1.00 0.00 H new ATOM 679 N PHE B 46 -5.030 -6.837 -2.136 1.00 0.00 N ATOM 680 CA PHE B 46 -6.464 -6.489 -2.381 1.00 0.00 C ATOM 681 C PHE B 46 -6.577 -5.002 -2.697 1.00 0.00 C ATOM 682 O PHE B 46 -6.325 -4.154 -1.864 1.00 0.00 O ATOM 683 CB PHE B 46 -7.285 -6.792 -1.134 1.00 0.00 C ATOM 684 CG PHE B 46 -6.989 -8.194 -0.657 1.00 0.00 C ATOM 685 CD1 PHE B 46 -5.834 -8.450 0.093 1.00 0.00 C ATOM 686 CD2 PHE B 46 -7.870 -9.238 -0.964 1.00 0.00 C ATOM 687 CE1 PHE B 46 -5.561 -9.751 0.535 1.00 0.00 C ATOM 688 CE2 PHE B 46 -7.597 -10.538 -0.523 1.00 0.00 C ATOM 689 CZ PHE B 46 -6.443 -10.794 0.227 1.00 0.00 C ATOM 0 H PHE B 46 -4.565 -6.267 -1.429 1.00 0.00 H new ATOM 0 HA PHE B 46 -6.838 -7.077 -3.219 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.050 -6.073 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.348 -6.689 -1.353 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -5.154 -7.645 0.330 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.761 -9.040 -1.542 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -4.671 -9.949 1.113 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -8.276 -11.343 -0.761 1.00 0.00 H new ATOM 0 HZ PHE B 46 -6.233 -11.797 0.568 1.00 0.00 H new ATOM 699 N TYR B 47 -6.966 -4.688 -3.899 1.00 0.00 N ATOM 700 CA TYR B 47 -7.124 -3.261 -4.313 1.00 0.00 C ATOM 701 C TYR B 47 -8.495 -3.092 -4.972 1.00 0.00 C ATOM 702 O TYR B 47 -8.705 -3.529 -6.084 1.00 0.00 O ATOM 703 CB TYR B 47 -6.036 -2.914 -5.329 1.00 0.00 C ATOM 704 CG TYR B 47 -6.130 -1.451 -5.676 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.498 -0.504 -4.867 1.00 0.00 C ATOM 706 CD2 TYR B 47 -6.855 -1.041 -6.801 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.588 0.853 -5.180 1.00 0.00 C ATOM 708 CE2 TYR B 47 -6.945 0.320 -7.116 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.311 1.268 -6.304 1.00 0.00 C ATOM 710 OH TYR B 47 -6.399 2.611 -6.611 1.00 0.00 O ATOM 0 H TYR B 47 -7.186 -5.368 -4.626 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.041 -2.606 -3.446 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.052 -3.140 -4.918 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.153 -3.521 -6.227 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -4.940 -0.822 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.344 -1.774 -7.425 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.099 1.584 -4.554 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.503 0.638 -7.984 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.936 2.727 -7.423 1.00 0.00 H new