USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 277 hydrogens (2 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: A 24 ASN : amide:sc= 1.04 K(o=1.7,f=-5.3!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.662 K(o=1.7,f=0.46) USER MOD Single : A 7 ASN : amide:sc= 0.215 K(o=0.22,f=-7!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0186 X(o=-0.019,f=-0.3) USER MOD Single : A 11 GLN : amide:sc= 0.772 K(o=0.77,f=-0.0068) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.507 K(o=0.51,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -0.0413 X(o=-0.041,f=-0.34) USER MOD Single : A 29 ASN : amide:sc= -0.348 K(o=-0.35,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.167) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 70:sc= 0.883 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 -0.013 11.017 5.817 1.00 0.00 N ATOM 2 CA PHE A 6 -0.096 11.158 4.352 1.00 0.00 C ATOM 3 C PHE A 6 -1.524 11.469 3.893 1.00 0.00 C ATOM 4 O PHE A 6 -2.466 11.349 4.674 1.00 0.00 O ATOM 5 CB PHE A 6 0.443 9.904 3.655 1.00 0.00 C ATOM 6 CG PHE A 6 1.865 9.521 4.022 1.00 0.00 C ATOM 7 CD1 PHE A 6 2.946 10.259 3.504 1.00 0.00 C ATOM 8 CD2 PHE A 6 2.115 8.377 4.805 1.00 0.00 C ATOM 9 CE1 PHE A 6 4.264 9.811 3.699 1.00 0.00 C ATOM 10 CE2 PHE A 6 3.433 7.924 4.991 1.00 0.00 C ATOM 11 CZ PHE A 6 4.506 8.629 4.419 1.00 0.00 C ATOM 0 HA PHE A 6 0.528 12.005 4.067 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.214 9.067 3.890 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.392 10.057 2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.762 11.171 2.956 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.293 7.847 5.263 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.091 10.376 3.295 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.621 7.034 5.573 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.516 8.263 4.533 1.00 0.00 H new ATOM 23 N ASN A 7 -1.684 11.875 2.626 1.00 0.00 N ATOM 24 CA ASN A 7 -2.965 12.305 2.071 1.00 0.00 C ATOM 25 C ASN A 7 -3.927 11.134 1.839 1.00 0.00 C ATOM 26 O ASN A 7 -3.563 9.972 2.005 1.00 0.00 O ATOM 27 CB ASN A 7 -2.729 13.117 0.788 1.00 0.00 C ATOM 28 CG ASN A 7 -2.085 12.293 -0.327 1.00 0.00 C ATOM 29 OD1 ASN A 7 -2.682 11.342 -0.826 1.00 0.00 O ATOM 30 ND2 ASN A 7 -0.864 12.656 -0.724 1.00 0.00 N ATOM 0 H ASN A 7 -0.917 11.913 1.955 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.453 12.946 2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.681 13.515 0.436 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.091 13.971 1.017 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.394 12.138 -1.466 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.401 13.452 -0.285 1.00 0.00 H new ATOM 37 N MET A 8 -5.167 11.453 1.451 1.00 0.00 N ATOM 38 CA MET A 8 -6.243 10.488 1.258 1.00 0.00 C ATOM 39 C MET A 8 -5.919 9.451 0.177 1.00 0.00 C ATOM 40 O MET A 8 -6.321 8.297 0.301 1.00 0.00 O ATOM 41 CB MET A 8 -7.549 11.222 0.922 1.00 0.00 C ATOM 42 CG MET A 8 -8.003 12.177 2.034 1.00 0.00 C ATOM 43 SD MET A 8 -8.325 11.399 3.641 1.00 0.00 S ATOM 44 CE MET A 8 -8.794 12.861 4.599 1.00 0.00 C ATOM 0 H MET A 8 -5.452 12.414 1.259 1.00 0.00 H new ATOM 0 HA MET A 8 -6.360 9.941 2.193 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.415 11.786 -0.001 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.334 10.489 0.737 1.00 0.00 H new ATOM 0 HG2 MET A 8 -7.239 12.943 2.166 1.00 0.00 H new ATOM 0 HG3 MET A 8 -8.910 12.685 1.706 1.00 0.00 H new ATOM 0 HE1 MET A 8 -9.028 12.566 5.622 1.00 0.00 H new ATOM 0 HE2 MET A 8 -7.968 13.572 4.606 1.00 0.00 H new ATOM 0 HE3 MET A 8 -9.669 13.327 4.147 1.00 0.00 H new ATOM 54 N GLN A 9 -5.199 9.849 -0.878 1.00 0.00 N ATOM 55 CA GLN A 9 -4.804 8.963 -1.966 1.00 0.00 C ATOM 56 C GLN A 9 -3.829 7.902 -1.442 1.00 0.00 C ATOM 57 O GLN A 9 -3.963 6.717 -1.740 1.00 0.00 O ATOM 58 CB GLN A 9 -4.190 9.801 -3.103 1.00 0.00 C ATOM 59 CG GLN A 9 -4.658 9.369 -4.497 1.00 0.00 C ATOM 60 CD GLN A 9 -4.133 8.000 -4.916 1.00 0.00 C ATOM 61 OE1 GLN A 9 -3.065 7.902 -5.512 1.00 0.00 O ATOM 62 NE2 GLN A 9 -4.888 6.940 -4.623 1.00 0.00 N ATOM 0 H GLN A 9 -4.873 10.808 -0.997 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.673 8.439 -2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.446 10.850 -2.951 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.104 9.727 -3.053 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.748 9.354 -4.517 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.336 10.112 -5.227 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.770 7.064 -4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.583 6.006 -4.896 1.00 0.00 H new ATOM 71 N CYS A 10 -2.853 8.340 -0.640 1.00 0.00 N ATOM 72 CA CYS A 10 -1.902 7.466 0.033 1.00 0.00 C ATOM 73 C CYS A 10 -2.636 6.497 0.962 1.00 0.00 C ATOM 74 O CYS A 10 -2.429 5.291 0.863 1.00 0.00 O ATOM 75 CB CYS A 10 -0.869 8.305 0.791 1.00 0.00 C ATOM 76 SG CYS A 10 0.031 9.474 -0.257 1.00 0.00 S ATOM 0 H CYS A 10 -2.704 9.329 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.371 6.870 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.374 8.856 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.154 7.637 1.272 1.00 0.00 H new ATOM 81 N GLN A 11 -3.499 7.023 1.844 1.00 0.00 N ATOM 82 CA GLN A 11 -4.324 6.241 2.762 1.00 0.00 C ATOM 83 C GLN A 11 -5.092 5.142 2.024 1.00 0.00 C ATOM 84 O GLN A 11 -5.056 3.986 2.438 1.00 0.00 O ATOM 85 CB GLN A 11 -5.305 7.156 3.505 1.00 0.00 C ATOM 86 CG GLN A 11 -4.614 8.071 4.523 1.00 0.00 C ATOM 87 CD GLN A 11 -5.585 9.134 5.036 1.00 0.00 C ATOM 88 OE1 GLN A 11 -6.698 8.813 5.447 1.00 0.00 O ATOM 89 NE2 GLN A 11 -5.178 10.404 5.010 1.00 0.00 N ATOM 0 H GLN A 11 -3.642 8.029 1.937 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.660 5.764 3.483 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.843 7.768 2.781 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.047 6.544 4.019 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.241 7.478 5.358 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.751 8.551 4.062 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.247 10.634 4.662 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.798 11.145 5.338 1.00 0.00 H new ATOM 98 N ARG A 12 -5.780 5.510 0.936 1.00 0.00 N ATOM 99 CA ARG A 12 -6.563 4.604 0.108 1.00 0.00 C ATOM 100 C ARG A 12 -5.702 3.438 -0.381 1.00 0.00 C ATOM 101 O ARG A 12 -6.080 2.279 -0.220 1.00 0.00 O ATOM 102 CB ARG A 12 -7.154 5.394 -1.067 1.00 0.00 C ATOM 103 CG ARG A 12 -8.146 4.574 -1.901 1.00 0.00 C ATOM 104 CD ARG A 12 -8.545 5.335 -3.171 1.00 0.00 C ATOM 105 NE ARG A 12 -8.998 6.703 -2.883 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.190 7.038 -2.362 1.00 0.00 C ATOM 107 NH1 ARG A 12 -11.108 6.103 -2.077 1.00 0.00 N ATOM 108 NH2 ARG A 12 -10.465 8.327 -2.122 1.00 0.00 N ATOM 0 H ARG A 12 -5.804 6.474 0.604 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.376 4.178 0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.657 6.282 -0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.344 5.738 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.699 3.617 -2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.034 4.355 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.695 5.372 -3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.339 4.792 -3.683 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.352 7.463 -3.097 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.906 5.119 -2.255 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.008 6.376 -1.682 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.772 9.045 -2.335 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.367 8.591 -1.727 1.00 0.00 H new ATOM 122 N ARG A 13 -4.544 3.750 -0.974 1.00 0.00 N ATOM 123 CA ARG A 13 -3.632 2.751 -1.508 1.00 0.00 C ATOM 124 C ARG A 13 -3.072 1.848 -0.406 1.00 0.00 C ATOM 125 O ARG A 13 -2.986 0.639 -0.611 1.00 0.00 O ATOM 126 CB ARG A 13 -2.505 3.429 -2.289 1.00 0.00 C ATOM 127 CG ARG A 13 -3.019 4.022 -3.604 1.00 0.00 C ATOM 128 CD ARG A 13 -1.903 4.805 -4.298 1.00 0.00 C ATOM 129 NE ARG A 13 -1.568 6.016 -3.540 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.591 6.875 -3.871 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.286 6.587 -4.842 1.00 0.00 N ATOM 132 NH2 ARG A 13 -0.490 8.042 -3.225 1.00 0.00 N ATOM 0 H ARG A 13 -4.218 4.709 -1.094 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.194 2.112 -2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.061 4.217 -1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.717 2.705 -2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.375 3.225 -4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.868 4.678 -3.409 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.018 4.176 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.216 5.076 -5.306 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.115 6.219 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.218 5.702 -5.344 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.021 7.253 -5.079 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.153 8.275 -2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.250 8.699 -3.472 1.00 0.00 H new ATOM 146 N PHE A 14 -2.693 2.410 0.751 1.00 0.00 N ATOM 147 CA PHE A 14 -2.205 1.625 1.879 1.00 0.00 C ATOM 148 C PHE A 14 -3.276 0.632 2.332 1.00 0.00 C ATOM 149 O PHE A 14 -2.995 -0.556 2.456 1.00 0.00 O ATOM 150 CB PHE A 14 -1.790 2.522 3.057 1.00 0.00 C ATOM 151 CG PHE A 14 -0.556 3.386 2.857 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.676 2.798 2.513 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.592 4.748 3.213 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.848 3.574 2.487 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.571 5.531 3.144 1.00 0.00 C ATOM 156 CZ PHE A 14 1.795 4.944 2.792 1.00 0.00 C ATOM 0 H PHE A 14 -2.718 3.415 0.924 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.322 1.080 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.628 3.176 3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.622 1.886 3.926 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.721 1.747 2.268 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.520 5.193 3.541 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.792 3.115 2.232 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.523 6.588 3.362 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.693 5.543 2.756 1.00 0.00 H new ATOM 166 N TYR A 15 -4.500 1.119 2.571 1.00 0.00 N ATOM 167 CA TYR A 15 -5.635 0.313 2.999 1.00 0.00 C ATOM 168 C TYR A 15 -5.895 -0.834 2.019 1.00 0.00 C ATOM 169 O TYR A 15 -6.031 -1.983 2.436 1.00 0.00 O ATOM 170 CB TYR A 15 -6.857 1.224 3.153 1.00 0.00 C ATOM 171 CG TYR A 15 -8.109 0.538 3.664 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.223 0.208 5.027 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.190 0.301 2.795 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.429 -0.312 5.528 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.388 -0.241 3.292 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.510 -0.544 4.660 1.00 0.00 C ATOM 177 OH TYR A 15 -11.675 -1.066 5.139 1.00 0.00 O ATOM 0 H TYR A 15 -4.727 2.108 2.468 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.417 -0.148 3.962 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.602 2.036 3.834 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.078 1.676 2.186 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.383 0.354 5.689 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.099 0.536 1.745 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.525 -0.533 6.581 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.215 -0.425 2.623 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.317 -1.161 4.405 1.00 0.00 H new ATOM 187 N GLU A 16 -5.943 -0.522 0.718 1.00 0.00 N ATOM 188 CA GLU A 16 -6.109 -1.508 -0.341 1.00 0.00 C ATOM 189 C GLU A 16 -5.013 -2.573 -0.249 1.00 0.00 C ATOM 190 O GLU A 16 -5.321 -3.758 -0.170 1.00 0.00 O ATOM 191 CB GLU A 16 -6.122 -0.796 -1.704 1.00 0.00 C ATOM 192 CG GLU A 16 -6.459 -1.722 -2.883 1.00 0.00 C ATOM 193 CD GLU A 16 -5.330 -2.688 -3.247 1.00 0.00 C ATOM 194 OE1 GLU A 16 -4.207 -2.192 -3.484 1.00 0.00 O ATOM 195 OE2 GLU A 16 -5.611 -3.906 -3.282 1.00 0.00 O ATOM 0 H GLU A 16 -5.866 0.435 0.374 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.062 -2.024 -0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.848 0.016 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.145 -0.344 -1.877 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.352 -2.297 -2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.700 -1.113 -3.755 1.00 0.00 H new ATOM 202 N ALA A 17 -3.744 -2.146 -0.261 1.00 0.00 N ATOM 203 CA ALA A 17 -2.581 -3.023 -0.252 1.00 0.00 C ATOM 204 C ALA A 17 -2.591 -3.966 0.952 1.00 0.00 C ATOM 205 O ALA A 17 -2.399 -5.168 0.785 1.00 0.00 O ATOM 206 CB ALA A 17 -1.306 -2.178 -0.286 1.00 0.00 C ATOM 0 H ALA A 17 -3.499 -1.156 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.614 -3.653 -1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.435 -2.833 -0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.296 -1.571 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.277 -1.527 0.588 1.00 0.00 H new ATOM 212 N LEU A 18 -2.831 -3.429 2.156 1.00 0.00 N ATOM 213 CA LEU A 18 -2.976 -4.212 3.379 1.00 0.00 C ATOM 214 C LEU A 18 -4.003 -5.331 3.193 1.00 0.00 C ATOM 215 O LEU A 18 -3.784 -6.448 3.659 1.00 0.00 O ATOM 216 CB LEU A 18 -3.395 -3.308 4.549 1.00 0.00 C ATOM 217 CG LEU A 18 -2.269 -2.393 5.062 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.863 -1.331 5.992 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.191 -3.176 5.823 1.00 0.00 C ATOM 0 H LEU A 18 -2.930 -2.425 2.304 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.010 -4.662 3.606 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.237 -2.691 4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.746 -3.932 5.371 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.799 -1.929 4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.068 -0.681 6.357 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.595 -0.737 5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.350 -1.818 6.837 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.417 -2.490 6.166 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.641 -3.674 6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.748 -3.921 5.162 1.00 0.00 H new ATOM 231 N HIS A 19 -5.116 -5.027 2.514 1.00 0.00 N ATOM 232 CA HIS A 19 -6.217 -5.953 2.295 1.00 0.00 C ATOM 233 C HIS A 19 -6.171 -6.492 0.861 1.00 0.00 C ATOM 234 O HIS A 19 -7.159 -6.390 0.134 1.00 0.00 O ATOM 235 CB HIS A 19 -7.537 -5.228 2.596 1.00 0.00 C ATOM 236 CG HIS A 19 -7.547 -4.470 3.901 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.832 -4.867 5.023 1.00 0.00 N ATOM 238 CD2 HIS A 19 -8.134 -3.280 4.253 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.997 -3.915 5.958 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.789 -2.925 5.552 1.00 0.00 N ATOM 0 H HIS A 19 -5.273 -4.110 2.096 1.00 0.00 H new ATOM 0 HA HIS A 19 -6.134 -6.811 2.963 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.749 -4.532 1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.345 -5.960 2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.777 -2.699 3.608 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.536 -3.950 6.934 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -8.076 -2.097 6.074 1.00 0.00 H new ATOM 248 N ASP A 20 -5.029 -7.068 0.455 1.00 0.00 N ATOM 249 CA ASP A 20 -4.819 -7.599 -0.890 1.00 0.00 C ATOM 250 C ASP A 20 -4.275 -9.034 -0.814 1.00 0.00 C ATOM 251 O ASP A 20 -3.067 -9.233 -0.945 1.00 0.00 O ATOM 252 CB ASP A 20 -3.882 -6.656 -1.662 1.00 0.00 C ATOM 253 CG ASP A 20 -3.836 -6.936 -3.163 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.271 -8.035 -3.571 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.359 -6.034 -3.886 1.00 0.00 O ATOM 0 H ASP A 20 -4.218 -7.177 1.064 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.765 -7.648 -1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.203 -5.627 -1.502 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.875 -6.743 -1.253 1.00 0.00 H new ATOM 260 N PRO A 21 -5.152 -10.038 -0.622 1.00 0.00 N ATOM 261 CA PRO A 21 -4.802 -11.454 -0.545 1.00 0.00 C ATOM 262 C PRO A 21 -3.900 -11.942 -1.681 1.00 0.00 C ATOM 263 O PRO A 21 -3.026 -12.775 -1.451 1.00 0.00 O ATOM 264 CB PRO A 21 -6.133 -12.210 -0.551 1.00 0.00 C ATOM 265 CG PRO A 21 -7.088 -11.217 0.101 1.00 0.00 C ATOM 266 CD PRO A 21 -6.587 -9.878 -0.436 1.00 0.00 C ATOM 0 HA PRO A 21 -4.215 -11.631 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.447 -12.469 -1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.072 -13.141 0.012 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.124 -11.405 -0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.040 -11.262 1.189 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.078 -9.625 -1.376 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.803 -9.070 0.263 1.00 0.00 H new ATOM 274 N ASN A 22 -4.119 -11.430 -2.900 1.00 0.00 N ATOM 275 CA ASN A 22 -3.377 -11.814 -4.096 1.00 0.00 C ATOM 276 C ASN A 22 -1.871 -11.609 -3.923 1.00 0.00 C ATOM 277 O ASN A 22 -1.084 -12.397 -4.446 1.00 0.00 O ATOM 278 CB ASN A 22 -3.886 -11.021 -5.306 1.00 0.00 C ATOM 279 CG ASN A 22 -5.393 -11.178 -5.492 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.169 -10.378 -4.973 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.813 -12.210 -6.226 1.00 0.00 N ATOM 0 H ASN A 22 -4.832 -10.724 -3.080 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.545 -12.878 -4.263 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.643 -9.966 -5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.371 -11.359 -6.205 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.811 -12.358 -6.374 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.136 -12.851 -6.639 1.00 0.00 H new ATOM 288 N LEU A 23 -1.474 -10.562 -3.189 1.00 0.00 N ATOM 289 CA LEU A 23 -0.080 -10.273 -2.893 1.00 0.00 C ATOM 290 C LEU A 23 0.306 -10.991 -1.601 1.00 0.00 C ATOM 291 O LEU A 23 -0.464 -10.993 -0.642 1.00 0.00 O ATOM 292 CB LEU A 23 0.120 -8.759 -2.744 1.00 0.00 C ATOM 293 CG LEU A 23 -0.374 -7.939 -3.948 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.061 -6.458 -3.703 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.253 -8.385 -5.275 1.00 0.00 C ATOM 0 H LEU A 23 -2.125 -9.889 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 23 0.554 -10.623 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.402 -8.421 -1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.180 -8.557 -2.591 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.448 -8.102 -4.037 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.407 -5.868 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.568 -6.124 -2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.015 -6.328 -3.586 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.135 -7.769 -6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.336 -8.274 -5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.004 -9.430 -5.462 1.00 0.00 H new ATOM 307 N ASN A 24 1.508 -11.581 -1.574 1.00 0.00 N ATOM 308 CA ASN A 24 2.051 -12.244 -0.392 1.00 0.00 C ATOM 309 C ASN A 24 2.811 -11.213 0.442 1.00 0.00 C ATOM 310 O ASN A 24 2.838 -10.040 0.084 1.00 0.00 O ATOM 311 CB ASN A 24 2.969 -13.403 -0.811 1.00 0.00 C ATOM 312 CG ASN A 24 4.332 -12.932 -1.327 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.426 -11.934 -2.037 1.00 0.00 O ATOM 314 ND2 ASN A 24 5.399 -13.646 -0.964 1.00 0.00 N ATOM 0 H ASN A 24 2.132 -11.609 -2.380 1.00 0.00 H new ATOM 0 HA ASN A 24 1.243 -12.663 0.208 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.119 -14.066 0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.475 -13.988 -1.587 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.329 -13.368 -1.277 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.285 -14.470 -0.373 1.00 0.00 H new ATOM 321 N GLU A 25 3.438 -11.641 1.544 1.00 0.00 N ATOM 322 CA GLU A 25 4.168 -10.744 2.430 1.00 0.00 C ATOM 323 C GLU A 25 5.183 -9.881 1.669 1.00 0.00 C ATOM 324 O GLU A 25 5.214 -8.670 1.863 1.00 0.00 O ATOM 325 CB GLU A 25 4.796 -11.526 3.594 1.00 0.00 C ATOM 326 CG GLU A 25 5.880 -12.527 3.170 1.00 0.00 C ATOM 327 CD GLU A 25 6.312 -13.392 4.350 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.189 -12.923 5.109 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.756 -14.505 4.474 1.00 0.00 O ATOM 0 H GLU A 25 3.450 -12.617 1.841 1.00 0.00 H new ATOM 0 HA GLU A 25 3.456 -10.041 2.863 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.228 -10.818 4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.008 -12.063 4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.502 -13.161 2.368 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.741 -11.990 2.773 1.00 0.00 H new ATOM 336 N GLU A 26 5.992 -10.492 0.793 1.00 0.00 N ATOM 337 CA GLU A 26 7.031 -9.800 0.043 1.00 0.00 C ATOM 338 C GLU A 26 6.420 -8.722 -0.855 1.00 0.00 C ATOM 339 O GLU A 26 6.741 -7.543 -0.707 1.00 0.00 O ATOM 340 CB GLU A 26 7.857 -10.829 -0.748 1.00 0.00 C ATOM 341 CG GLU A 26 9.093 -10.231 -1.438 1.00 0.00 C ATOM 342 CD GLU A 26 8.751 -9.389 -2.667 1.00 0.00 C ATOM 343 OE1 GLU A 26 8.139 -9.959 -3.597 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.107 -8.191 -2.657 1.00 0.00 O ATOM 0 H GLU A 26 5.937 -11.490 0.588 1.00 0.00 H new ATOM 0 HA GLU A 26 7.705 -9.286 0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.177 -11.622 -0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.219 -11.291 -1.502 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.637 -9.614 -0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.762 -11.039 -1.734 1.00 0.00 H new ATOM 351 N GLN A 27 5.548 -9.130 -1.783 1.00 0.00 N ATOM 352 CA GLN A 27 4.930 -8.237 -2.754 1.00 0.00 C ATOM 353 C GLN A 27 4.159 -7.116 -2.059 1.00 0.00 C ATOM 354 O GLN A 27 4.266 -5.957 -2.451 1.00 0.00 O ATOM 355 CB GLN A 27 3.988 -9.033 -3.662 1.00 0.00 C ATOM 356 CG GLN A 27 4.740 -9.969 -4.612 1.00 0.00 C ATOM 357 CD GLN A 27 3.759 -10.849 -5.381 1.00 0.00 C ATOM 358 OE1 GLN A 27 3.438 -10.571 -6.534 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.275 -11.914 -4.739 1.00 0.00 N ATOM 0 H GLN A 27 5.252 -10.101 -1.877 1.00 0.00 H new ATOM 0 HA GLN A 27 5.719 -7.784 -3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.304 -9.618 -3.047 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.380 -8.341 -4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.338 -9.384 -5.311 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.431 -10.593 -4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.568 -12.109 -3.782 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.612 -12.533 -5.206 1.00 0.00 H new ATOM 368 N ARG A 28 3.382 -7.465 -1.029 1.00 0.00 N ATOM 369 CA ARG A 28 2.562 -6.531 -0.279 1.00 0.00 C ATOM 370 C ARG A 28 3.439 -5.484 0.407 1.00 0.00 C ATOM 371 O ARG A 28 3.186 -4.293 0.256 1.00 0.00 O ATOM 372 CB ARG A 28 1.693 -7.306 0.717 1.00 0.00 C ATOM 373 CG ARG A 28 0.587 -6.427 1.309 1.00 0.00 C ATOM 374 CD ARG A 28 -0.288 -7.223 2.283 1.00 0.00 C ATOM 375 NE ARG A 28 -0.943 -8.367 1.634 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.745 -9.239 2.265 1.00 0.00 C ATOM 377 NH1 ARG A 28 -2.111 -9.041 3.538 1.00 0.00 N ATOM 378 NH2 ARG A 28 -2.183 -10.323 1.613 1.00 0.00 N ATOM 0 H ARG A 28 3.310 -8.425 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 28 1.898 -5.992 -0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.246 -8.166 0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.319 -7.694 1.521 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.032 -5.577 1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.031 -6.024 0.506 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.325 -7.579 3.111 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.046 -6.565 2.708 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.777 -8.508 0.637 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.780 -8.218 4.042 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.721 -9.713 4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.907 -10.481 0.644 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.793 -10.991 2.085 1.00 0.00 H new ATOM 392 N ASN A 29 4.474 -5.918 1.139 1.00 0.00 N ATOM 393 CA ASN A 29 5.408 -5.015 1.804 1.00 0.00 C ATOM 394 C ASN A 29 6.083 -4.085 0.794 1.00 0.00 C ATOM 395 O ASN A 29 6.235 -2.897 1.067 1.00 0.00 O ATOM 396 CB ASN A 29 6.463 -5.805 2.593 1.00 0.00 C ATOM 397 CG ASN A 29 5.886 -6.574 3.784 1.00 0.00 C ATOM 398 OD1 ASN A 29 4.747 -6.356 4.192 1.00 0.00 O ATOM 399 ND2 ASN A 29 6.680 -7.487 4.348 1.00 0.00 N ATOM 0 H ASN A 29 4.683 -6.906 1.283 1.00 0.00 H new ATOM 0 HA ASN A 29 4.840 -4.404 2.505 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.956 -6.508 1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.228 -5.116 2.952 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.347 -8.030 5.144 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.620 -7.641 3.983 1.00 0.00 H new ATOM 406 N ALA A 30 6.473 -4.613 -0.374 1.00 0.00 N ATOM 407 CA ALA A 30 7.035 -3.813 -1.453 1.00 0.00 C ATOM 408 C ALA A 30 6.029 -2.767 -1.949 1.00 0.00 C ATOM 409 O ALA A 30 6.416 -1.638 -2.241 1.00 0.00 O ATOM 410 CB ALA A 30 7.505 -4.722 -2.591 1.00 0.00 C ATOM 0 H ALA A 30 6.405 -5.607 -0.590 1.00 0.00 H new ATOM 0 HA ALA A 30 7.899 -3.270 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.924 -4.114 -3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.267 -5.406 -2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.659 -5.294 -2.973 1.00 0.00 H new ATOM 416 N LYS A 31 4.742 -3.130 -2.034 1.00 0.00 N ATOM 417 CA LYS A 31 3.668 -2.231 -2.441 1.00 0.00 C ATOM 418 C LYS A 31 3.540 -1.077 -1.437 1.00 0.00 C ATOM 419 O LYS A 31 3.538 0.086 -1.835 1.00 0.00 O ATOM 420 CB LYS A 31 2.356 -3.024 -2.592 1.00 0.00 C ATOM 421 CG LYS A 31 1.486 -2.566 -3.770 1.00 0.00 C ATOM 422 CD LYS A 31 0.978 -1.129 -3.629 1.00 0.00 C ATOM 423 CE LYS A 31 -0.034 -0.817 -4.736 1.00 0.00 C ATOM 424 NZ LYS A 31 -0.547 0.559 -4.629 1.00 0.00 N ATOM 0 H LYS A 31 4.419 -4.073 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 31 3.899 -1.790 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.594 -4.080 -2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.780 -2.934 -1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.062 -2.651 -4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.633 -3.237 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.513 -0.994 -2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.815 -0.432 -3.684 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.436 -0.956 -5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.864 -1.521 -4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.094 0.793 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.160 0.637 -3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.250 1.221 -4.537 1.00 0.00 H new ATOM 438 N ILE A 32 3.458 -1.400 -0.138 1.00 0.00 N ATOM 439 CA ILE A 32 3.427 -0.419 0.944 1.00 0.00 C ATOM 440 C ILE A 32 4.628 0.523 0.827 1.00 0.00 C ATOM 441 O ILE A 32 4.460 1.740 0.866 1.00 0.00 O ATOM 442 CB ILE A 32 3.386 -1.120 2.319 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.125 -1.983 2.523 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.526 -0.113 3.471 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.815 -1.198 2.628 1.00 0.00 C ATOM 0 H ILE A 32 3.411 -2.365 0.190 1.00 0.00 H new ATOM 0 HA ILE A 32 2.518 0.176 0.858 1.00 0.00 H new ATOM 0 HB ILE A 32 4.243 -1.793 2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.045 -2.685 1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.250 -2.575 3.430 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.493 -0.643 4.423 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.477 0.413 3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.708 0.606 3.427 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.014 -1.891 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.867 -0.515 3.476 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.658 -0.628 1.712 1.00 0.00 H new ATOM 457 N LYS A 33 5.833 -0.038 0.671 1.00 0.00 N ATOM 458 CA LYS A 33 7.062 0.726 0.528 1.00 0.00 C ATOM 459 C LYS A 33 6.968 1.699 -0.651 1.00 0.00 C ATOM 460 O LYS A 33 7.307 2.869 -0.497 1.00 0.00 O ATOM 461 CB LYS A 33 8.254 -0.231 0.397 1.00 0.00 C ATOM 462 CG LYS A 33 9.585 0.526 0.397 1.00 0.00 C ATOM 463 CD LYS A 33 10.761 -0.453 0.334 1.00 0.00 C ATOM 464 CE LYS A 33 12.087 0.312 0.300 1.00 0.00 C ATOM 465 NZ LYS A 33 13.233 -0.608 0.227 1.00 0.00 N ATOM 0 H LYS A 33 5.976 -1.048 0.641 1.00 0.00 H new ATOM 0 HA LYS A 33 7.215 1.332 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.241 -0.945 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.161 -0.805 -0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.624 1.205 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.662 1.138 1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.738 -1.116 1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.673 -1.082 -0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.101 0.982 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.173 0.934 1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.117 -0.060 0.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.232 -1.231 1.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.161 -1.184 -0.636 1.00 0.00 H new ATOM 479 N SER A 34 6.501 1.229 -1.816 1.00 0.00 N ATOM 480 CA SER A 34 6.362 2.043 -3.018 1.00 0.00 C ATOM 481 C SER A 34 5.451 3.249 -2.775 1.00 0.00 C ATOM 482 O SER A 34 5.818 4.369 -3.129 1.00 0.00 O ATOM 483 CB SER A 34 5.844 1.193 -4.183 1.00 0.00 C ATOM 484 OG SER A 34 6.735 0.132 -4.456 1.00 0.00 O ATOM 0 H SER A 34 6.207 0.261 -1.945 1.00 0.00 H new ATOM 0 HA SER A 34 7.348 2.426 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.859 0.795 -3.940 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.727 1.815 -5.071 1.00 0.00 H new ATOM 0 HG SER A 34 6.700 -0.520 -3.726 1.00 0.00 H new ATOM 490 N ILE A 35 4.278 3.028 -2.163 1.00 0.00 N ATOM 491 CA ILE A 35 3.363 4.108 -1.804 1.00 0.00 C ATOM 492 C ILE A 35 4.080 5.091 -0.878 1.00 0.00 C ATOM 493 O ILE A 35 4.026 6.295 -1.099 1.00 0.00 O ATOM 494 CB ILE A 35 2.086 3.566 -1.132 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.299 2.624 -2.057 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.172 4.734 -0.713 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.378 1.717 -1.237 1.00 0.00 C ATOM 0 H ILE A 35 3.944 2.099 -1.907 1.00 0.00 H new ATOM 0 HA ILE A 35 3.057 4.621 -2.715 1.00 0.00 H new ATOM 0 HB ILE A 35 2.402 2.998 -0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.710 3.207 -2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.990 2.017 -2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.273 4.340 -0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.702 5.376 -0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.894 5.313 -1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.172 1.056 -1.907 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.975 1.120 -0.548 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.326 2.328 -0.672 1.00 0.00 H new ATOM 509 N ARG A 36 4.747 4.578 0.160 1.00 0.00 N ATOM 510 CA ARG A 36 5.397 5.391 1.176 1.00 0.00 C ATOM 511 C ARG A 36 6.538 6.233 0.598 1.00 0.00 C ATOM 512 O ARG A 36 6.746 7.359 1.042 1.00 0.00 O ATOM 513 CB ARG A 36 5.849 4.482 2.324 1.00 0.00 C ATOM 514 CG ARG A 36 6.120 5.259 3.618 1.00 0.00 C ATOM 515 CD ARG A 36 5.907 4.355 4.837 1.00 0.00 C ATOM 516 NE ARG A 36 4.485 3.999 4.977 1.00 0.00 N ATOM 517 CZ ARG A 36 4.001 2.933 5.633 1.00 0.00 C ATOM 518 NH1 ARG A 36 4.816 2.099 6.295 1.00 0.00 N ATOM 519 NH2 ARG A 36 2.682 2.701 5.626 1.00 0.00 N ATOM 0 H ARG A 36 4.848 3.575 0.315 1.00 0.00 H new ATOM 0 HA ARG A 36 4.684 6.115 1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.083 3.729 2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.753 3.950 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.141 5.640 3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.457 6.122 3.677 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.505 3.450 4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.250 4.863 5.738 1.00 0.00 H new ATOM 0 HE ARG A 36 3.806 4.619 4.535 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.822 2.270 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.430 1.294 6.788 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.056 3.332 5.125 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.304 1.894 6.121 1.00 0.00 H new ATOM 533 N ASP A 37 7.260 5.706 -0.400 1.00 0.00 N ATOM 534 CA ASP A 37 8.293 6.441 -1.120 1.00 0.00 C ATOM 535 C ASP A 37 7.658 7.573 -1.930 1.00 0.00 C ATOM 536 O ASP A 37 8.088 8.720 -1.825 1.00 0.00 O ATOM 537 CB ASP A 37 9.081 5.500 -2.045 1.00 0.00 C ATOM 538 CG ASP A 37 9.809 4.373 -1.312 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.153 4.571 -0.127 1.00 0.00 O ATOM 540 OD2 ASP A 37 10.014 3.325 -1.961 1.00 0.00 O ATOM 0 H ASP A 37 7.138 4.748 -0.729 1.00 0.00 H new ATOM 0 HA ASP A 37 8.987 6.869 -0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.396 5.064 -2.772 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.810 6.085 -2.606 1.00 0.00 H new ATOM 545 N ASP A 38 6.635 7.244 -2.730 1.00 0.00 N ATOM 546 CA ASP A 38 5.895 8.189 -3.560 1.00 0.00 C ATOM 547 C ASP A 38 5.336 9.347 -2.726 1.00 0.00 C ATOM 548 O ASP A 38 5.471 10.508 -3.105 1.00 0.00 O ATOM 549 CB ASP A 38 4.773 7.434 -4.290 1.00 0.00 C ATOM 550 CG ASP A 38 3.846 8.368 -5.064 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.346 9.007 -6.016 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.653 8.426 -4.691 1.00 0.00 O ATOM 0 H ASP A 38 6.294 6.286 -2.816 1.00 0.00 H new ATOM 0 HA ASP A 38 6.571 8.630 -4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.213 6.712 -4.978 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.189 6.867 -3.565 1.00 0.00 H new ATOM 557 N CYS A 39 4.705 9.018 -1.596 1.00 0.00 N ATOM 558 CA CYS A 39 4.032 9.960 -0.716 1.00 0.00 C ATOM 559 C CYS A 39 5.025 10.742 0.144 1.00 0.00 C ATOM 560 O CYS A 39 4.823 11.927 0.395 1.00 0.00 O ATOM 561 CB CYS A 39 3.021 9.198 0.144 1.00 0.00 C ATOM 562 SG CYS A 39 1.697 8.440 -0.831 1.00 0.00 S ATOM 0 H CYS A 39 4.650 8.055 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 39 3.506 10.699 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.541 8.422 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.584 9.881 0.873 1.00 0.00 H new HETATM 567 N NH2 A 40 6.098 10.094 0.603 1.00 0.00 N TER 570 NH2 A 40