USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 1 THR N :NH3+ -137:sc= 0.706 (180deg=-0.213) USER MOD Single : A 1 THR OG1 : rot 121:sc= 0.297 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.204 USER MOD Single : A 11 SER OG : rot 69:sc= 0.00864 USER MOD Single : A 12 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.6!) USER MOD Single : A 14 ASN : amide:sc= 0.0552 X(o=0.055,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -114:sc= 0.794 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0171 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.105 X(o=0.11,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.026 -4.719 6.326 1.00 0.00 N ATOM 2 CA THR A 1 -5.732 -3.600 5.658 1.00 0.00 C ATOM 3 C THR A 1 -5.240 -3.416 4.223 1.00 0.00 C ATOM 4 O THR A 1 -5.889 -3.854 3.276 1.00 0.00 O ATOM 5 CB THR A 1 -5.547 -2.284 6.439 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.167 -2.120 6.793 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.403 -2.248 7.698 1.00 0.00 C ATOM 0 H1 THR A 1 -5.710 -5.289 6.864 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.565 -5.316 5.610 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.307 -4.338 6.974 1.00 0.00 H new ATOM 0 HA THR A 1 -6.792 -3.853 5.637 1.00 0.00 H new ATOM 0 HB THR A 1 -5.867 -1.467 5.792 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.827 -1.286 6.407 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.243 -1.304 8.220 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.455 -2.339 7.426 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.124 -3.075 8.351 1.00 0.00 H new ATOM 17 N THR A 2 -4.089 -2.780 4.065 1.00 0.00 N ATOM 18 CA THR A 2 -3.517 -2.567 2.748 1.00 0.00 C ATOM 19 C THR A 2 -2.411 -3.583 2.485 1.00 0.00 C ATOM 20 O THR A 2 -1.599 -3.873 3.364 1.00 0.00 O ATOM 21 CB THR A 2 -2.984 -1.121 2.575 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.358 -0.967 1.298 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.002 -0.744 3.676 1.00 0.00 C ATOM 0 H THR A 2 -3.534 -2.403 4.834 1.00 0.00 H new ATOM 0 HA THR A 2 -4.311 -2.707 2.015 1.00 0.00 H new ATOM 0 HB THR A 2 -3.841 -0.451 2.642 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.029 -0.049 1.204 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.652 0.276 3.518 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.498 -0.812 4.644 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.152 -1.426 3.655 1.00 0.00 H new ATOM 31 N CYS A 3 -2.416 -4.143 1.286 1.00 0.00 N ATOM 32 CA CYS A 3 -1.437 -5.148 0.895 1.00 0.00 C ATOM 33 C CYS A 3 -0.736 -4.716 -0.386 1.00 0.00 C ATOM 34 O CYS A 3 -1.389 -4.320 -1.356 1.00 0.00 O ATOM 35 CB CYS A 3 -2.120 -6.503 0.695 1.00 0.00 C ATOM 36 SG CYS A 3 -3.147 -7.040 2.108 1.00 0.00 S ATOM 0 H CYS A 3 -3.094 -3.916 0.559 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.695 -5.248 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.745 -6.454 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.356 -7.258 0.508 1.00 0.00 H new ATOM 41 N CYS A 4 0.583 -4.794 -0.392 1.00 0.00 N ATOM 42 CA CYS A 4 1.369 -4.300 -1.512 1.00 0.00 C ATOM 43 C CYS A 4 2.119 -5.431 -2.211 1.00 0.00 C ATOM 44 O CYS A 4 2.375 -6.476 -1.612 1.00 0.00 O ATOM 45 CB CYS A 4 2.349 -3.228 -1.032 1.00 0.00 C ATOM 46 SG CYS A 4 1.546 -1.684 -0.485 1.00 0.00 S ATOM 0 H CYS A 4 1.134 -5.195 0.367 1.00 0.00 H new ATOM 0 HA CYS A 4 0.684 -3.860 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.938 -3.631 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.045 -2.998 -1.839 1.00 0.00 H new ATOM 51 N PRO A 5 2.433 -5.246 -3.511 1.00 0.00 N ATOM 52 CA PRO A 5 3.197 -6.223 -4.304 1.00 0.00 C ATOM 53 C PRO A 5 4.541 -6.592 -3.677 1.00 0.00 C ATOM 54 O PRO A 5 4.729 -7.707 -3.195 1.00 0.00 O ATOM 55 CB PRO A 5 3.421 -5.492 -5.628 1.00 0.00 C ATOM 56 CG PRO A 5 2.272 -4.560 -5.734 1.00 0.00 C ATOM 57 CD PRO A 5 2.028 -4.082 -4.331 1.00 0.00 C ATOM 0 HA PRO A 5 2.664 -7.170 -4.391 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.370 -4.955 -5.630 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.447 -6.188 -6.467 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.499 -3.728 -6.400 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.393 -5.062 -6.138 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.620 -3.197 -4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.983 -3.818 -4.170 1.00 0.00 H new ATOM 65 N SER A 6 5.474 -5.657 -3.721 1.00 0.00 N ATOM 66 CA SER A 6 6.792 -5.847 -3.137 1.00 0.00 C ATOM 67 C SER A 6 7.006 -4.881 -1.975 1.00 0.00 C ATOM 68 O SER A 6 6.233 -3.938 -1.785 1.00 0.00 O ATOM 69 CB SER A 6 7.872 -5.637 -4.210 1.00 0.00 C ATOM 70 OG SER A 6 9.180 -5.819 -3.689 1.00 0.00 O ATOM 0 H SER A 6 5.341 -4.747 -4.161 1.00 0.00 H new ATOM 0 HA SER A 6 6.864 -6.865 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.708 -6.335 -5.031 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.783 -4.632 -4.623 1.00 0.00 H new ATOM 0 HG SER A 6 9.838 -5.679 -4.401 1.00 0.00 H new ATOM 76 N ILE A 7 8.073 -5.117 -1.221 1.00 0.00 N ATOM 77 CA ILE A 7 8.423 -4.294 -0.066 1.00 0.00 C ATOM 78 C ILE A 7 8.694 -2.853 -0.500 1.00 0.00 C ATOM 79 O ILE A 7 8.478 -1.906 0.262 1.00 0.00 O ATOM 80 CB ILE A 7 9.675 -4.857 0.643 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.482 -6.344 0.972 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.990 -4.065 1.904 1.00 0.00 C ATOM 83 CD1 ILE A 7 8.334 -6.629 1.923 1.00 0.00 C ATOM 0 H ILE A 7 8.722 -5.885 -1.392 1.00 0.00 H new ATOM 0 HA ILE A 7 7.581 -4.310 0.627 1.00 0.00 H new ATOM 0 HB ILE A 7 10.522 -4.759 -0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.314 -6.891 0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.404 -6.730 1.407 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.875 -4.482 2.384 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.175 -3.023 1.643 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.145 -4.122 2.590 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.268 -7.702 2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.508 -6.114 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.401 -6.276 1.483 1.00 0.00 H new ATOM 95 N VAL A 8 9.149 -2.705 -1.741 1.00 0.00 N ATOM 96 CA VAL A 8 9.431 -1.396 -2.326 1.00 0.00 C ATOM 97 C VAL A 8 8.221 -0.467 -2.207 1.00 0.00 C ATOM 98 O VAL A 8 8.364 0.720 -1.911 1.00 0.00 O ATOM 99 CB VAL A 8 9.830 -1.533 -3.813 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.203 -0.181 -4.406 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.976 -2.522 -3.967 1.00 0.00 C ATOM 0 H VAL A 8 9.333 -3.487 -2.369 1.00 0.00 H new ATOM 0 HA VAL A 8 10.263 -0.963 -1.771 1.00 0.00 H new ATOM 0 HB VAL A 8 8.968 -1.913 -4.362 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.479 -0.307 -5.453 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.351 0.495 -4.334 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.046 0.238 -3.856 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.245 -2.607 -5.020 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.838 -2.171 -3.400 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.667 -3.498 -3.592 1.00 0.00 H new ATOM 111 N ALA A 9 7.029 -1.024 -2.402 1.00 0.00 N ATOM 112 CA ALA A 9 5.798 -0.246 -2.333 1.00 0.00 C ATOM 113 C ALA A 9 5.526 0.225 -0.907 1.00 0.00 C ATOM 114 O ALA A 9 5.025 1.330 -0.696 1.00 0.00 O ATOM 115 CB ALA A 9 4.627 -1.062 -2.853 1.00 0.00 C ATOM 0 H ALA A 9 6.890 -2.013 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 9 5.919 0.635 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.715 -0.468 -2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.811 -1.343 -3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.513 -1.961 -2.248 1.00 0.00 H new ATOM 121 N ARG A 10 5.871 -0.612 0.067 1.00 0.00 N ATOM 122 CA ARG A 10 5.691 -0.272 1.478 1.00 0.00 C ATOM 123 C ARG A 10 6.632 0.864 1.869 1.00 0.00 C ATOM 124 O ARG A 10 6.277 1.747 2.656 1.00 0.00 O ATOM 125 CB ARG A 10 5.942 -1.500 2.359 1.00 0.00 C ATOM 126 CG ARG A 10 5.712 -1.258 3.846 1.00 0.00 C ATOM 127 CD ARG A 10 5.715 -2.560 4.632 1.00 0.00 C ATOM 128 NE ARG A 10 4.685 -3.471 4.149 1.00 0.00 N ATOM 129 CZ ARG A 10 3.555 -3.741 4.795 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.344 -3.269 6.020 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.643 -4.504 4.217 1.00 0.00 N ATOM 0 H ARG A 10 6.278 -1.533 -0.094 1.00 0.00 H new ATOM 0 HA ARG A 10 4.663 0.057 1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.291 -2.310 2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.968 -1.836 2.211 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.488 -0.597 4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.759 -0.748 3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.692 -3.035 4.549 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.551 -2.350 5.689 1.00 0.00 H new ATOM 0 HE ARG A 10 4.842 -3.933 3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.053 -2.693 6.474 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.473 -3.483 6.506 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.810 -4.880 3.284 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.773 -4.717 4.705 1.00 0.00 H new ATOM 145 N SER A 11 7.829 0.844 1.305 1.00 0.00 N ATOM 146 CA SER A 11 8.793 1.906 1.529 1.00 0.00 C ATOM 147 C SER A 11 8.314 3.193 0.861 1.00 0.00 C ATOM 148 O SER A 11 8.394 4.277 1.441 1.00 0.00 O ATOM 149 CB SER A 11 10.164 1.489 0.986 1.00 0.00 C ATOM 150 OG SER A 11 10.600 0.275 1.581 1.00 0.00 O ATOM 0 H SER A 11 8.156 0.101 0.687 1.00 0.00 H new ATOM 0 HA SER A 11 8.887 2.088 2.600 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.109 1.369 -0.096 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.892 2.276 1.183 1.00 0.00 H new ATOM 0 HG SER A 11 10.039 -0.464 1.266 1.00 0.00 H new ATOM 156 N ASN A 12 7.783 3.052 -0.348 1.00 0.00 N ATOM 157 CA ASN A 12 7.256 4.184 -1.102 1.00 0.00 C ATOM 158 C ASN A 12 6.022 4.776 -0.426 1.00 0.00 C ATOM 159 O ASN A 12 5.739 5.960 -0.578 1.00 0.00 O ATOM 160 CB ASN A 12 6.928 3.759 -2.533 1.00 0.00 C ATOM 161 CG ASN A 12 8.176 3.608 -3.384 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.188 4.257 -3.132 1.00 0.00 O ATOM 163 ND2 ASN A 12 8.109 2.774 -4.411 1.00 0.00 N ATOM 0 H ASN A 12 7.706 2.157 -0.831 1.00 0.00 H new ATOM 0 HA ASN A 12 8.024 4.957 -1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.386 2.814 -2.515 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.267 4.497 -2.987 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.915 2.654 -5.024 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.251 2.252 -4.589 1.00 0.00 H new ATOM 170 N PHE A 13 5.297 3.947 0.317 1.00 0.00 N ATOM 171 CA PHE A 13 4.141 4.402 1.089 1.00 0.00 C ATOM 172 C PHE A 13 4.535 5.536 2.030 1.00 0.00 C ATOM 173 O PHE A 13 3.915 6.600 2.033 1.00 0.00 O ATOM 174 CB PHE A 13 3.552 3.234 1.890 1.00 0.00 C ATOM 175 CG PHE A 13 2.536 3.638 2.927 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.263 4.036 2.557 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.858 3.610 4.277 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.330 4.401 3.511 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.930 3.972 5.234 1.00 0.00 C ATOM 180 CZ PHE A 13 0.664 4.368 4.850 1.00 0.00 C ATOM 0 H PHE A 13 5.490 2.949 0.403 1.00 0.00 H new ATOM 0 HA PHE A 13 3.387 4.775 0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.087 2.533 1.197 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.365 2.702 2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.995 4.062 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.847 3.301 4.583 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.659 4.712 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.194 3.945 6.281 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.064 4.651 5.596 1.00 0.00 H new ATOM 190 N ASN A 14 5.586 5.299 2.808 1.00 0.00 N ATOM 191 CA ASN A 14 6.083 6.283 3.767 1.00 0.00 C ATOM 192 C ASN A 14 6.586 7.533 3.057 1.00 0.00 C ATOM 193 O ASN A 14 6.303 8.652 3.478 1.00 0.00 O ATOM 194 CB ASN A 14 7.210 5.684 4.618 1.00 0.00 C ATOM 195 CG ASN A 14 6.709 4.669 5.621 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.359 5.019 6.745 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.689 3.403 5.228 1.00 0.00 N ATOM 0 H ASN A 14 6.115 4.427 2.793 1.00 0.00 H new ATOM 0 HA ASN A 14 5.253 6.561 4.417 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.942 5.211 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.726 6.486 5.146 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.374 2.675 5.869 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.989 3.157 4.285 1.00 0.00 H new ATOM 204 N VAL A 15 7.329 7.329 1.973 1.00 0.00 N ATOM 205 CA VAL A 15 7.897 8.435 1.208 1.00 0.00 C ATOM 206 C VAL A 15 6.804 9.291 0.577 1.00 0.00 C ATOM 207 O VAL A 15 6.860 10.514 0.618 1.00 0.00 O ATOM 208 CB VAL A 15 8.845 7.921 0.105 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.463 9.085 -0.659 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.924 7.034 0.708 1.00 0.00 C ATOM 0 H VAL A 15 7.552 6.405 1.604 1.00 0.00 H new ATOM 0 HA VAL A 15 8.465 9.048 1.908 1.00 0.00 H new ATOM 0 HB VAL A 15 8.266 7.326 -0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.128 8.701 -1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.673 9.677 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.030 9.712 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.586 6.678 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.501 7.606 1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.459 6.181 1.203 1.00 0.00 H new ATOM 220 N CYS A 16 5.806 8.632 0.016 1.00 0.00 N ATOM 221 CA CYS A 16 4.716 9.308 -0.675 1.00 0.00 C ATOM 222 C CYS A 16 3.912 10.196 0.279 1.00 0.00 C ATOM 223 O CYS A 16 3.473 11.288 -0.088 1.00 0.00 O ATOM 224 CB CYS A 16 3.805 8.262 -1.328 1.00 0.00 C ATOM 225 SG CYS A 16 2.345 8.940 -2.177 1.00 0.00 S ATOM 0 H CYS A 16 5.726 7.615 0.025 1.00 0.00 H new ATOM 0 HA CYS A 16 5.140 9.955 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.391 7.689 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.470 7.564 -0.561 1.00 0.00 H new ATOM 230 N ARG A 17 3.750 9.745 1.514 1.00 0.00 N ATOM 231 CA ARG A 17 2.923 10.464 2.473 1.00 0.00 C ATOM 232 C ARG A 17 3.738 11.460 3.297 1.00 0.00 C ATOM 233 O ARG A 17 3.199 12.122 4.182 1.00 0.00 O ATOM 234 CB ARG A 17 2.197 9.484 3.392 1.00 0.00 C ATOM 235 CG ARG A 17 1.222 8.586 2.657 1.00 0.00 C ATOM 236 CD ARG A 17 0.222 7.948 3.607 1.00 0.00 C ATOM 237 NE ARG A 17 -0.650 8.948 4.228 1.00 0.00 N ATOM 238 CZ ARG A 17 -1.643 8.655 5.064 1.00 0.00 C ATOM 239 NH1 ARG A 17 -1.869 7.399 5.423 1.00 0.00 N ATOM 240 NH2 ARG A 17 -2.405 9.626 5.545 1.00 0.00 N ATOM 0 H ARG A 17 4.176 8.891 1.874 1.00 0.00 H new ATOM 0 HA ARG A 17 2.187 11.033 1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.933 8.866 3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.659 10.044 4.157 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.689 9.166 1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.772 7.806 2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.385 7.223 3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.756 7.399 4.383 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.486 9.930 4.006 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.280 6.650 5.058 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.632 7.181 6.064 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.229 10.594 5.274 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.167 9.406 6.186 1.00 0.00 H new ATOM 254 N LEU A 18 5.026 11.573 2.996 1.00 0.00 N ATOM 255 CA LEU A 18 5.891 12.528 3.688 1.00 0.00 C ATOM 256 C LEU A 18 5.601 13.973 3.241 1.00 0.00 C ATOM 257 O LEU A 18 5.296 14.820 4.080 1.00 0.00 O ATOM 258 CB LEU A 18 7.373 12.173 3.483 1.00 0.00 C ATOM 259 CG LEU A 18 8.368 13.087 4.206 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.192 12.980 5.712 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.797 12.742 3.818 1.00 0.00 C ATOM 0 H LEU A 18 5.496 11.019 2.280 1.00 0.00 H new ATOM 0 HA LEU A 18 5.672 12.463 4.754 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.535 11.149 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.592 12.197 2.415 1.00 0.00 H new ATOM 0 HG LEU A 18 8.167 14.115 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.907 13.636 6.209 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.178 13.277 5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.364 11.951 6.026 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.486 13.403 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.008 11.708 4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.922 12.867 2.742 1.00 0.00 H new ATOM 273 N PRO A 19 5.681 14.290 1.922 1.00 0.00 N ATOM 274 CA PRO A 19 5.401 15.645 1.423 1.00 0.00 C ATOM 275 C PRO A 19 3.944 16.049 1.623 1.00 0.00 C ATOM 276 O PRO A 19 3.643 17.205 1.919 1.00 0.00 O ATOM 277 CB PRO A 19 5.730 15.564 -0.072 1.00 0.00 C ATOM 278 CG PRO A 19 5.635 14.117 -0.409 1.00 0.00 C ATOM 279 CD PRO A 19 6.067 13.381 0.823 1.00 0.00 C ATOM 0 HA PRO A 19 5.983 16.396 1.957 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.029 16.154 -0.663 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.727 15.953 -0.278 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.617 13.847 -0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.275 13.870 -1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.570 12.415 0.908 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.140 13.188 0.820 1.00 0.00 H new ATOM 287 N GLY A 20 3.042 15.091 1.465 1.00 0.00 N ATOM 288 CA GLY A 20 1.637 15.373 1.650 1.00 0.00 C ATOM 289 C GLY A 20 0.778 14.759 0.570 1.00 0.00 C ATOM 290 O GLY A 20 0.193 15.467 -0.246 1.00 0.00 O ATOM 0 H GLY A 20 3.259 14.127 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.319 14.996 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.485 16.452 1.662 1.00 0.00 H new ATOM 294 N THR A 21 0.715 13.441 0.553 1.00 0.00 N ATOM 295 CA THR A 21 -0.133 12.733 -0.392 1.00 0.00 C ATOM 296 C THR A 21 -0.943 11.655 0.323 1.00 0.00 C ATOM 297 O THR A 21 -0.405 10.907 1.144 1.00 0.00 O ATOM 298 CB THR A 21 0.709 12.103 -1.516 1.00 0.00 C ATOM 299 OG1 THR A 21 1.577 13.100 -2.069 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.170 11.532 -2.624 1.00 0.00 C ATOM 0 H THR A 21 1.241 12.836 1.184 1.00 0.00 H new ATOM 0 HA THR A 21 -0.820 13.453 -0.837 1.00 0.00 H new ATOM 0 HB THR A 21 1.288 11.285 -1.088 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.117 12.703 -2.784 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.460 11.096 -3.400 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.822 10.763 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.776 12.329 -3.054 1.00 0.00 H new ATOM 308 N PRO A 22 -2.257 11.591 0.051 1.00 0.00 N ATOM 309 CA PRO A 22 -3.147 10.594 0.658 1.00 0.00 C ATOM 310 C PRO A 22 -2.715 9.160 0.347 1.00 0.00 C ATOM 311 O PRO A 22 -2.262 8.865 -0.761 1.00 0.00 O ATOM 312 CB PRO A 22 -4.510 10.891 0.025 1.00 0.00 C ATOM 313 CG PRO A 22 -4.417 12.292 -0.467 1.00 0.00 C ATOM 314 CD PRO A 22 -2.985 12.495 -0.862 1.00 0.00 C ATOM 0 HA PRO A 22 -3.146 10.662 1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.723 10.201 -0.791 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.314 10.782 0.753 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.083 12.453 -1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.712 12.999 0.309 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.814 12.236 -1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.675 13.532 -0.735 1.00 0.00 H new ATOM 322 N GLU A 23 -2.879 8.272 1.324 1.00 0.00 N ATOM 323 CA GLU A 23 -2.461 6.883 1.185 1.00 0.00 C ATOM 324 C GLU A 23 -3.151 6.205 0.003 1.00 0.00 C ATOM 325 O GLU A 23 -2.562 5.346 -0.657 1.00 0.00 O ATOM 326 CB GLU A 23 -2.747 6.120 2.477 1.00 0.00 C ATOM 327 CG GLU A 23 -4.187 6.218 2.956 1.00 0.00 C ATOM 328 CD GLU A 23 -4.444 5.385 4.197 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.182 5.880 5.315 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.900 4.231 4.055 1.00 0.00 O ATOM 0 H GLU A 23 -3.301 8.493 2.226 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.388 6.872 0.991 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.497 5.070 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.089 6.496 3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.427 7.260 3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.855 5.892 2.159 1.00 0.00 H new ATOM 337 N ALA A 24 -4.388 6.615 -0.269 1.00 0.00 N ATOM 338 CA ALA A 24 -5.165 6.065 -1.374 1.00 0.00 C ATOM 339 C ALA A 24 -4.468 6.307 -2.706 1.00 0.00 C ATOM 340 O ALA A 24 -4.343 5.399 -3.523 1.00 0.00 O ATOM 341 CB ALA A 24 -6.561 6.675 -1.389 1.00 0.00 C ATOM 0 H ALA A 24 -4.876 7.333 0.267 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.250 4.988 -1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.132 6.257 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.067 6.450 -0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.485 7.756 -1.510 1.00 0.00 H new ATOM 347 N LEU A 25 -3.995 7.530 -2.906 1.00 0.00 N ATOM 348 CA LEU A 25 -3.323 7.910 -4.118 1.00 0.00 C ATOM 349 C LEU A 25 -1.962 7.234 -4.222 1.00 0.00 C ATOM 350 O LEU A 25 -1.515 6.871 -5.310 1.00 0.00 O ATOM 351 CB LEU A 25 -3.174 9.423 -4.123 1.00 0.00 C ATOM 352 CG LEU A 25 -4.448 10.210 -4.452 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.177 11.704 -4.396 1.00 0.00 C ATOM 354 CD2 LEU A 25 -4.988 9.823 -5.823 1.00 0.00 C ATOM 0 H LEU A 25 -4.073 8.282 -2.222 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.908 7.590 -4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.816 9.739 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.404 9.693 -4.846 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.202 9.961 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.091 12.249 -4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.841 11.976 -3.395 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.404 11.961 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.892 10.395 -6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.238 10.038 -6.584 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.222 8.758 -5.835 1.00 0.00 H new ATOM 366 N CYS A 26 -1.313 7.060 -3.081 1.00 0.00 N ATOM 367 CA CYS A 26 -0.024 6.386 -3.026 1.00 0.00 C ATOM 368 C CYS A 26 -0.172 4.908 -3.391 1.00 0.00 C ATOM 369 O CYS A 26 0.770 4.282 -3.871 1.00 0.00 O ATOM 370 CB CYS A 26 0.580 6.525 -1.629 1.00 0.00 C ATOM 371 SG CYS A 26 0.788 8.247 -1.073 1.00 0.00 S ATOM 0 H CYS A 26 -1.660 7.378 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 26 0.643 6.854 -3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.056 5.999 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.551 6.031 -1.615 1.00 0.00 H new ATOM 376 N ALA A 27 -1.366 4.359 -3.169 1.00 0.00 N ATOM 377 CA ALA A 27 -1.636 2.953 -3.459 1.00 0.00 C ATOM 378 C ALA A 27 -1.883 2.729 -4.948 1.00 0.00 C ATOM 379 O ALA A 27 -1.646 1.639 -5.467 1.00 0.00 O ATOM 380 CB ALA A 27 -2.834 2.470 -2.653 1.00 0.00 C ATOM 0 H ALA A 27 -2.163 4.869 -2.788 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.755 2.378 -3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.025 1.421 -2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.625 2.581 -1.589 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.711 3.062 -2.914 1.00 0.00 H new ATOM 386 N THR A 28 -2.345 3.768 -5.628 1.00 0.00 N ATOM 387 CA THR A 28 -2.702 3.677 -7.036 1.00 0.00 C ATOM 388 C THR A 28 -1.500 3.296 -7.904 1.00 0.00 C ATOM 389 O THR A 28 -1.553 2.320 -8.655 1.00 0.00 O ATOM 390 CB THR A 28 -3.298 5.011 -7.535 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.382 5.408 -6.684 1.00 0.00 O ATOM 392 CG2 THR A 28 -3.793 4.888 -8.969 1.00 0.00 C ATOM 0 H THR A 28 -2.482 4.693 -5.222 1.00 0.00 H new ATOM 0 HA THR A 28 -3.451 2.890 -7.126 1.00 0.00 H new ATOM 0 HB THR A 28 -2.512 5.766 -7.506 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.755 6.256 -7.004 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.207 5.842 -9.294 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.962 4.613 -9.619 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.565 4.120 -9.023 1.00 0.00 H new ATOM 400 N TYR A 29 -0.413 4.049 -7.784 1.00 0.00 N ATOM 401 CA TYR A 29 0.752 3.833 -8.636 1.00 0.00 C ATOM 402 C TYR A 29 1.568 2.622 -8.180 1.00 0.00 C ATOM 403 O TYR A 29 2.217 1.962 -8.992 1.00 0.00 O ATOM 404 CB TYR A 29 1.627 5.090 -8.666 1.00 0.00 C ATOM 405 CG TYR A 29 2.833 4.975 -9.571 1.00 0.00 C ATOM 406 CD1 TYR A 29 2.685 4.964 -10.951 1.00 0.00 C ATOM 407 CD2 TYR A 29 4.117 4.882 -9.047 1.00 0.00 C ATOM 408 CE1 TYR A 29 3.780 4.861 -11.787 1.00 0.00 C ATOM 409 CE2 TYR A 29 5.219 4.779 -9.875 1.00 0.00 C ATOM 410 CZ TYR A 29 5.044 4.768 -11.244 1.00 0.00 C ATOM 411 OH TYR A 29 6.138 4.663 -12.071 1.00 0.00 O ATOM 0 H TYR A 29 -0.313 4.809 -7.111 1.00 0.00 H new ATOM 0 HA TYR A 29 0.394 3.626 -9.644 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.020 5.935 -8.991 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.965 5.310 -7.653 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.696 5.037 -11.379 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.256 4.890 -7.976 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.647 4.853 -12.859 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.211 4.708 -9.453 1.00 0.00 H new ATOM 0 HH TYR A 29 6.953 4.608 -11.530 1.00 0.00 H new ATOM 421 N THR A 30 1.521 2.327 -6.889 1.00 0.00 N ATOM 422 CA THR A 30 2.286 1.219 -6.332 1.00 0.00 C ATOM 423 C THR A 30 1.599 -0.117 -6.590 1.00 0.00 C ATOM 424 O THR A 30 2.251 -1.158 -6.672 1.00 0.00 O ATOM 425 CB THR A 30 2.498 1.398 -4.821 1.00 0.00 C ATOM 426 OG1 THR A 30 1.258 1.746 -4.193 1.00 0.00 O ATOM 427 CG2 THR A 30 3.536 2.475 -4.551 1.00 0.00 C ATOM 0 H THR A 30 0.961 2.839 -6.207 1.00 0.00 H new ATOM 0 HA THR A 30 3.255 1.218 -6.832 1.00 0.00 H new ATOM 0 HB THR A 30 2.859 0.457 -4.407 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.315 2.658 -3.839 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.672 2.587 -3.475 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.483 2.190 -5.009 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.198 3.421 -4.975 1.00 0.00 H new ATOM 435 N GLY A 31 0.281 -0.078 -6.726 1.00 0.00 N ATOM 436 CA GLY A 31 -0.473 -1.289 -6.954 1.00 0.00 C ATOM 437 C GLY A 31 -0.889 -1.942 -5.656 1.00 0.00 C ATOM 438 O GLY A 31 -1.092 -3.154 -5.593 1.00 0.00 O ATOM 0 H GLY A 31 -0.279 0.774 -6.682 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.359 -1.060 -7.546 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.128 -1.987 -7.536 1.00 0.00 H new ATOM 442 N CYS A 32 -1.014 -1.133 -4.618 1.00 0.00 N ATOM 443 CA CYS A 32 -1.403 -1.629 -3.311 1.00 0.00 C ATOM 444 C CYS A 32 -2.922 -1.653 -3.179 1.00 0.00 C ATOM 445 O CYS A 32 -3.608 -0.715 -3.587 1.00 0.00 O ATOM 446 CB CYS A 32 -0.782 -0.767 -2.213 1.00 0.00 C ATOM 447 SG CYS A 32 1.041 -0.758 -2.222 1.00 0.00 S ATOM 0 H CYS A 32 -0.851 -0.127 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.035 -2.649 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.141 0.256 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.129 -1.125 -1.244 1.00 0.00 H new ATOM 452 N ILE A 33 -3.438 -2.733 -2.614 1.00 0.00 N ATOM 453 CA ILE A 33 -4.877 -2.913 -2.462 1.00 0.00 C ATOM 454 C ILE A 33 -5.278 -2.784 -0.997 1.00 0.00 C ATOM 455 O ILE A 33 -4.613 -3.323 -0.115 1.00 0.00 O ATOM 456 CB ILE A 33 -5.347 -4.280 -3.018 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.500 -5.422 -2.445 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.291 -4.287 -4.541 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.919 -6.796 -2.925 1.00 0.00 C ATOM 0 H ILE A 33 -2.879 -3.504 -2.250 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.366 -2.129 -3.041 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.381 -4.434 -2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.456 -5.257 -2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.558 -5.394 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.625 -5.256 -4.913 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.941 -3.504 -4.933 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.267 -4.106 -4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.273 -7.551 -2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.953 -6.983 -2.634 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.833 -6.844 -4.011 1.00 0.00 H new ATOM 471 N ILE A 34 -6.361 -2.067 -0.740 1.00 0.00 N ATOM 472 CA ILE A 34 -6.775 -1.783 0.625 1.00 0.00 C ATOM 473 C ILE A 34 -8.146 -2.376 0.907 1.00 0.00 C ATOM 474 O ILE A 34 -9.099 -2.157 0.157 1.00 0.00 O ATOM 475 CB ILE A 34 -6.818 -0.262 0.904 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.468 0.381 0.573 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.195 0.007 2.360 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.472 1.893 0.671 1.00 0.00 C ATOM 0 H ILE A 34 -6.968 -1.672 -1.458 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.035 -2.240 1.282 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.580 0.183 0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.711 -0.016 1.250 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.176 0.092 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.220 1.082 2.537 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.178 -0.417 2.566 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.457 -0.452 3.018 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.482 2.276 0.423 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.204 2.301 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.732 2.191 1.687 1.00 0.00 H new ATOM 490 N ILE A 35 -8.227 -3.137 1.984 1.00 0.00 N ATOM 491 CA ILE A 35 -9.484 -3.700 2.443 1.00 0.00 C ATOM 492 C ILE A 35 -9.776 -3.210 3.857 1.00 0.00 C ATOM 493 O ILE A 35 -8.850 -2.918 4.620 1.00 0.00 O ATOM 494 CB ILE A 35 -9.465 -5.249 2.434 1.00 0.00 C ATOM 495 CG1 ILE A 35 -8.373 -5.779 3.374 1.00 0.00 C ATOM 496 CG2 ILE A 35 -9.265 -5.774 1.017 1.00 0.00 C ATOM 497 CD1 ILE A 35 -8.290 -7.290 3.440 1.00 0.00 C ATOM 0 H ILE A 35 -7.425 -3.382 2.564 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.263 -3.370 1.756 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.428 -5.609 2.795 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.409 -5.387 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.553 -5.392 4.377 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.254 -6.864 1.031 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -10.080 -5.427 0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.317 -5.407 0.623 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.494 -7.581 4.125 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.239 -7.691 3.795 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.077 -7.686 2.447 1.00 0.00 H new ATOM 509 N PRO A 36 -11.059 -3.107 4.226 1.00 0.00 N ATOM 510 CA PRO A 36 -11.479 -2.674 5.565 1.00 0.00 C ATOM 511 C PRO A 36 -11.293 -3.762 6.626 1.00 0.00 C ATOM 512 O PRO A 36 -12.096 -3.885 7.549 1.00 0.00 O ATOM 513 CB PRO A 36 -12.972 -2.360 5.397 1.00 0.00 C ATOM 514 CG PRO A 36 -13.250 -2.448 3.932 1.00 0.00 C ATOM 515 CD PRO A 36 -12.214 -3.372 3.367 1.00 0.00 C ATOM 0 HA PRO A 36 -10.883 -1.830 5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.585 -3.069 5.953 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.207 -1.367 5.780 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.254 -2.830 3.748 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.192 -1.465 3.465 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.528 -4.415 3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.001 -3.154 2.321 1.00 0.00 H new ATOM 523 N GLY A 37 -10.227 -4.531 6.501 1.00 0.00 N ATOM 524 CA GLY A 37 -9.955 -5.579 7.454 1.00 0.00 C ATOM 525 C GLY A 37 -8.517 -5.543 7.899 1.00 0.00 C ATOM 526 O GLY A 37 -7.638 -5.186 7.117 1.00 0.00 O ATOM 0 H GLY A 37 -9.541 -4.447 5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.610 -5.469 8.318 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.177 -6.548 7.008 1.00 0.00 H new ATOM 530 N ALA A 38 -8.271 -5.906 9.147 1.00 0.00 N ATOM 531 CA ALA A 38 -6.938 -5.815 9.723 1.00 0.00 C ATOM 532 C ALA A 38 -5.971 -6.795 9.076 1.00 0.00 C ATOM 533 O ALA A 38 -4.787 -6.493 8.909 1.00 0.00 O ATOM 534 CB ALA A 38 -6.991 -6.060 11.221 1.00 0.00 C ATOM 0 H ALA A 38 -8.980 -6.268 9.784 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.572 -4.807 9.531 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.986 -5.989 11.637 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.632 -5.313 11.689 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.393 -7.055 11.413 1.00 0.00 H new ATOM 540 N THR A 39 -6.480 -7.951 8.685 1.00 0.00 N ATOM 541 CA THR A 39 -5.632 -9.018 8.185 1.00 0.00 C ATOM 542 C THR A 39 -5.205 -8.757 6.738 1.00 0.00 C ATOM 543 O THR A 39 -5.649 -7.791 6.102 1.00 0.00 O ATOM 544 CB THR A 39 -6.340 -10.393 8.297 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.394 -11.462 8.170 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.415 -10.555 7.233 1.00 0.00 C ATOM 0 H THR A 39 -7.475 -8.174 8.704 1.00 0.00 H new ATOM 0 HA THR A 39 -4.737 -9.040 8.806 1.00 0.00 H new ATOM 0 HB THR A 39 -6.809 -10.432 9.280 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.859 -12.321 8.245 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.890 -11.530 7.341 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.164 -9.771 7.350 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.962 -10.480 6.244 1.00 0.00 H new ATOM 554 N CYS A 40 -4.313 -9.599 6.241 1.00 0.00 N ATOM 555 CA CYS A 40 -3.850 -9.519 4.865 1.00 0.00 C ATOM 556 C CYS A 40 -3.406 -10.897 4.390 1.00 0.00 C ATOM 557 O CYS A 40 -2.747 -11.625 5.135 1.00 0.00 O ATOM 558 CB CYS A 40 -2.694 -8.517 4.746 1.00 0.00 C ATOM 559 SG CYS A 40 -1.974 -8.390 3.073 1.00 0.00 S ATOM 0 H CYS A 40 -3.890 -10.356 6.779 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.670 -9.173 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.050 -7.533 5.051 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.908 -8.803 5.446 1.00 0.00 H new ATOM 564 N PRO A 41 -3.787 -11.291 3.161 1.00 0.00 N ATOM 565 CA PRO A 41 -3.344 -12.556 2.569 1.00 0.00 C ATOM 566 C PRO A 41 -1.820 -12.660 2.543 1.00 0.00 C ATOM 567 O PRO A 41 -1.135 -11.690 2.222 1.00 0.00 O ATOM 568 CB PRO A 41 -3.910 -12.510 1.147 1.00 0.00 C ATOM 569 CG PRO A 41 -5.063 -11.572 1.228 1.00 0.00 C ATOM 570 CD PRO A 41 -4.685 -10.546 2.259 1.00 0.00 C ATOM 0 HA PRO A 41 -3.685 -13.421 3.137 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.163 -12.159 0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.227 -13.499 0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.255 -11.104 0.263 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.974 -12.097 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.184 -9.689 1.809 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.559 -10.164 2.786 1.00 0.00 H new ATOM 578 N GLY A 42 -1.305 -13.839 2.868 1.00 0.00 N ATOM 579 CA GLY A 42 0.129 -14.028 3.010 1.00 0.00 C ATOM 580 C GLY A 42 0.908 -13.686 1.755 1.00 0.00 C ATOM 581 O GLY A 42 1.950 -13.037 1.835 1.00 0.00 O ATOM 0 H GLY A 42 -1.861 -14.677 3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.490 -13.410 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.326 -15.065 3.280 1.00 0.00 H new ATOM 585 N ASP A 43 0.408 -14.122 0.602 1.00 0.00 N ATOM 586 CA ASP A 43 1.062 -13.847 -0.682 1.00 0.00 C ATOM 587 C ASP A 43 1.247 -12.349 -0.901 1.00 0.00 C ATOM 588 O ASP A 43 2.334 -11.892 -1.261 1.00 0.00 O ATOM 589 CB ASP A 43 0.246 -14.442 -1.834 1.00 0.00 C ATOM 590 CG ASP A 43 0.791 -14.071 -3.201 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.773 -14.701 -3.641 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.216 -13.168 -3.845 1.00 0.00 O ATOM 0 H ASP A 43 -0.450 -14.669 0.527 1.00 0.00 H new ATOM 0 HA ASP A 43 2.047 -14.314 -0.659 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.230 -15.528 -1.738 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.786 -14.100 -1.755 1.00 0.00 H new ATOM 597 N TYR A 44 0.194 -11.581 -0.638 1.00 0.00 N ATOM 598 CA TYR A 44 0.219 -10.142 -0.883 1.00 0.00 C ATOM 599 C TYR A 44 0.654 -9.363 0.352 1.00 0.00 C ATOM 600 O TYR A 44 0.557 -8.136 0.379 1.00 0.00 O ATOM 601 CB TYR A 44 -1.151 -9.636 -1.347 1.00 0.00 C ATOM 602 CG TYR A 44 -1.495 -10.006 -2.768 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.923 -9.329 -3.836 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.390 -11.029 -3.045 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.232 -9.662 -5.138 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.705 -11.368 -4.344 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.121 -10.681 -5.387 1.00 0.00 C ATOM 608 OH TYR A 44 -2.429 -11.015 -6.682 1.00 0.00 O ATOM 0 H TYR A 44 -0.685 -11.929 -0.256 1.00 0.00 H new ATOM 0 HA TYR A 44 0.951 -9.973 -1.673 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.918 -10.035 -0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.178 -8.551 -1.249 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.224 -8.528 -3.644 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.848 -11.569 -2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.778 -9.125 -5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.405 -12.166 -4.543 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.071 -11.755 -6.685 1.00 0.00 H new ATOM 618 N ALA A 45 1.137 -10.061 1.367 1.00 0.00 N ATOM 619 CA ALA A 45 1.616 -9.395 2.567 1.00 0.00 C ATOM 620 C ALA A 45 3.057 -8.934 2.379 1.00 0.00 C ATOM 621 O ALA A 45 4.000 -9.652 2.711 1.00 0.00 O ATOM 622 CB ALA A 45 1.492 -10.314 3.776 1.00 0.00 C ATOM 0 H ALA A 45 1.208 -11.078 1.385 1.00 0.00 H new ATOM 0 HA ALA A 45 0.997 -8.516 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.856 -9.798 4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.447 -10.589 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.085 -11.214 3.611 1.00 0.00 H new ATOM 628 N ASN A 46 3.210 -7.741 1.820 1.00 0.00 N ATOM 629 CA ASN A 46 4.518 -7.161 1.540 1.00 0.00 C ATOM 630 C ASN A 46 4.459 -5.667 1.795 1.00 0.00 C ATOM 631 O ASN A 46 5.486 -5.084 2.186 1.00 0.00 O ATOM 632 CB ASN A 46 4.951 -7.412 0.088 1.00 0.00 C ATOM 633 CG ASN A 46 5.004 -8.881 -0.277 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.032 -9.545 -0.113 1.00 0.00 O ATOM 635 ND2 ASN A 46 3.897 -9.397 -0.791 1.00 0.00 N ATOM 636 OXT ASN A 46 3.359 -5.090 1.651 1.00 0.00 O ATOM 0 H ASN A 46 2.428 -7.146 1.547 1.00 0.00 H new ATOM 0 HA ASN A 46 5.250 -7.635 2.195 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.259 -6.903 -0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.934 -6.969 -0.072 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.873 -10.378 -1.068 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.069 -8.813 -0.909 1.00 0.00 H new