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+ -169:sc=-0.000663 (180deg=-0.121) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00159 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0482 K(o=-0.048,f=-0.9) USER MOD Single : A 14 ASN : amide:sc= 0.899 K(o=0.9,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 79:sc= 1.26 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 76:sc= 1.18 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 130:sc= -0.177 USER MOD Single : A 46 ASN : amide:sc= -4.65! C(o=-4.7!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.514 -4.661 7.292 1.00 0.00 N ATOM 2 CA THR A 1 -2.855 -4.198 6.873 1.00 0.00 C ATOM 3 C THR A 1 -2.814 -3.668 5.438 1.00 0.00 C ATOM 4 O THR A 1 -3.752 -3.861 4.662 1.00 0.00 O ATOM 5 CB THR A 1 -3.367 -3.099 7.826 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.182 -3.517 9.187 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.842 -2.799 7.589 1.00 0.00 C ATOM 0 H1 THR A 1 -1.592 -5.184 8.187 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.117 -5.284 6.560 1.00 0.00 H new ATOM 0 H3 THR A 1 -0.889 -3.840 7.424 1.00 0.00 H new ATOM 0 HA THR A 1 -3.539 -5.046 6.914 1.00 0.00 H new ATOM 0 HB THR A 1 -2.796 -2.191 7.630 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.506 -2.817 9.791 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.170 -2.020 8.277 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.984 -2.460 6.563 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.429 -3.702 7.757 1.00 0.00 H new ATOM 17 N THR A 2 -1.724 -3.000 5.092 1.00 0.00 N ATOM 18 CA THR A 2 -1.514 -2.533 3.732 1.00 0.00 C ATOM 19 C THR A 2 -0.712 -3.570 2.950 1.00 0.00 C ATOM 20 O THR A 2 0.259 -4.123 3.468 1.00 0.00 O ATOM 21 CB THR A 2 -0.752 -1.194 3.723 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.326 -0.294 4.680 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.788 -0.552 2.345 1.00 0.00 C ATOM 0 H THR A 2 -0.969 -2.769 5.738 1.00 0.00 H new ATOM 0 HA THR A 2 -2.489 -2.386 3.267 1.00 0.00 H new ATOM 0 HB THR A 2 0.286 -1.398 3.986 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.834 0.553 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.242 0.391 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.325 -1.221 1.620 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.823 -0.366 2.057 1.00 0.00 H new ATOM 31 N CYS A 3 -1.120 -3.848 1.719 1.00 0.00 N ATOM 32 CA CYS A 3 -0.408 -4.802 0.876 1.00 0.00 C ATOM 33 C CYS A 3 -0.335 -4.300 -0.564 1.00 0.00 C ATOM 34 O CYS A 3 -1.360 -4.022 -1.189 1.00 0.00 O ATOM 35 CB CYS A 3 -1.077 -6.180 0.949 1.00 0.00 C ATOM 36 SG CYS A 3 -0.988 -6.941 2.607 1.00 0.00 S ATOM 0 H CYS A 3 -1.940 -3.427 1.281 1.00 0.00 H new ATOM 0 HA CYS A 3 0.613 -4.900 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.123 -6.084 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.604 -6.845 0.226 1.00 0.00 H new ATOM 41 N CYS A 4 0.883 -4.178 -1.081 1.00 0.00 N ATOM 42 CA CYS A 4 1.104 -3.571 -2.388 1.00 0.00 C ATOM 43 C CYS A 4 1.568 -4.611 -3.408 1.00 0.00 C ATOM 44 O CYS A 4 2.248 -5.572 -3.057 1.00 0.00 O ATOM 45 CB CYS A 4 2.146 -2.451 -2.280 1.00 0.00 C ATOM 46 SG CYS A 4 1.716 -1.104 -1.120 1.00 0.00 S ATOM 0 H CYS A 4 1.733 -4.492 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 4 0.157 -3.154 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.096 -2.887 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.300 -2.022 -3.270 1.00 0.00 H new ATOM 51 N PRO A 5 1.185 -4.435 -4.683 1.00 0.00 N ATOM 52 CA PRO A 5 1.587 -5.332 -5.779 1.00 0.00 C ATOM 53 C PRO A 5 3.101 -5.467 -5.927 1.00 0.00 C ATOM 54 O PRO A 5 3.690 -6.489 -5.571 1.00 0.00 O ATOM 55 CB PRO A 5 0.999 -4.654 -7.021 1.00 0.00 C ATOM 56 CG PRO A 5 -0.142 -3.854 -6.505 1.00 0.00 C ATOM 57 CD PRO A 5 0.299 -3.360 -5.160 1.00 0.00 C ATOM 0 HA PRO A 5 1.234 -6.349 -5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.737 -4.021 -7.514 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.668 -5.389 -7.755 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.374 -3.024 -7.172 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.044 -4.461 -6.425 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.824 -2.408 -5.233 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.547 -3.207 -4.489 1.00 0.00 H new ATOM 65 N SER A 6 3.719 -4.429 -6.466 1.00 0.00 N ATOM 66 CA SER A 6 5.160 -4.406 -6.670 1.00 0.00 C ATOM 67 C SER A 6 5.894 -4.131 -5.362 1.00 0.00 C ATOM 68 O SER A 6 5.393 -3.411 -4.498 1.00 0.00 O ATOM 69 CB SER A 6 5.523 -3.342 -7.707 1.00 0.00 C ATOM 70 OG SER A 6 6.928 -3.193 -7.817 1.00 0.00 O ATOM 0 H SER A 6 3.240 -3.582 -6.773 1.00 0.00 H new ATOM 0 HA SER A 6 5.469 -5.386 -7.034 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.107 -3.618 -8.676 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.074 -2.389 -7.427 1.00 0.00 H new ATOM 0 HG SER A 6 7.133 -2.508 -8.488 1.00 0.00 H new ATOM 76 N ILE A 7 7.083 -4.713 -5.219 1.00 0.00 N ATOM 77 CA ILE A 7 7.912 -4.488 -4.035 1.00 0.00 C ATOM 78 C ILE A 7 8.261 -3.003 -3.948 1.00 0.00 C ATOM 79 O ILE A 7 8.304 -2.411 -2.869 1.00 0.00 O ATOM 80 CB ILE A 7 9.229 -5.308 -4.080 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.955 -6.812 -4.189 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.078 -5.026 -2.848 1.00 0.00 C ATOM 83 CD1 ILE A 7 8.659 -7.291 -5.596 1.00 0.00 C ATOM 0 H ILE A 7 7.494 -5.344 -5.907 1.00 0.00 H new ATOM 0 HA ILE A 7 7.343 -4.811 -3.163 1.00 0.00 H new ATOM 0 HB ILE A 7 9.775 -4.997 -4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.819 -7.356 -3.807 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.111 -7.063 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.997 -5.610 -2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.324 -3.965 -2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.522 -5.301 -1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.477 -8.366 -5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.776 -6.778 -5.977 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.511 -7.075 -6.241 1.00 0.00 H new ATOM 95 N VAL A 8 8.485 -2.408 -5.115 1.00 0.00 N ATOM 96 CA VAL A 8 8.794 -0.987 -5.220 1.00 0.00 C ATOM 97 C VAL A 8 7.618 -0.141 -4.734 1.00 0.00 C ATOM 98 O VAL A 8 7.807 0.907 -4.115 1.00 0.00 O ATOM 99 CB VAL A 8 9.137 -0.596 -6.675 1.00 0.00 C ATOM 100 CG1 VAL A 8 9.578 0.859 -6.752 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.209 -1.513 -7.241 1.00 0.00 C ATOM 0 H VAL A 8 8.458 -2.895 -6.011 1.00 0.00 H new ATOM 0 HA VAL A 8 9.662 -0.795 -4.590 1.00 0.00 H new ATOM 0 HB VAL A 8 8.237 -0.712 -7.279 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.815 1.113 -7.785 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.774 1.502 -6.395 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.462 1.005 -6.131 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.435 -1.219 -8.266 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.111 -1.436 -6.634 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.851 -2.542 -7.229 1.00 0.00 H new ATOM 111 N ALA A 9 6.404 -0.618 -4.997 1.00 0.00 N ATOM 112 CA ALA A 9 5.194 0.074 -4.566 1.00 0.00 C ATOM 113 C ALA A 9 5.140 0.159 -3.047 1.00 0.00 C ATOM 114 O ALA A 9 4.673 1.151 -2.491 1.00 0.00 O ATOM 115 CB ALA A 9 3.956 -0.625 -5.104 1.00 0.00 C ATOM 0 H ALA A 9 6.233 -1.484 -5.508 1.00 0.00 H new ATOM 0 HA ALA A 9 5.218 1.087 -4.968 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.064 -0.093 -4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.988 -0.634 -6.194 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.927 -1.650 -4.734 1.00 0.00 H new ATOM 121 N ARG A 10 5.646 -0.881 -2.387 1.00 0.00 N ATOM 122 CA ARG A 10 5.759 -0.896 -0.931 1.00 0.00 C ATOM 123 C ARG A 10 6.619 0.273 -0.455 1.00 0.00 C ATOM 124 O ARG A 10 6.293 0.946 0.525 1.00 0.00 O ATOM 125 CB ARG A 10 6.364 -2.229 -0.465 1.00 0.00 C ATOM 126 CG ARG A 10 6.757 -2.265 1.006 1.00 0.00 C ATOM 127 CD ARG A 10 5.558 -2.059 1.917 1.00 0.00 C ATOM 128 NE ARG A 10 4.577 -3.132 1.785 1.00 0.00 N ATOM 129 CZ ARG A 10 3.516 -3.277 2.573 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.306 -2.432 3.574 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.673 -4.272 2.356 1.00 0.00 N ATOM 0 H ARG A 10 5.986 -1.729 -2.841 1.00 0.00 H new ATOM 0 HA ARG A 10 4.764 -0.792 -0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.645 -3.026 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.246 -2.444 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.226 -3.222 1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.500 -1.492 1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.895 -2.002 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.085 -1.105 1.683 1.00 0.00 H new ATOM 0 HE ARG A 10 4.714 -3.815 1.040 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.960 -1.667 3.742 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.491 -2.547 4.176 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.839 -4.922 1.588 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.857 -4.389 2.957 1.00 0.00 H new ATOM 145 N SER A 11 7.713 0.517 -1.160 1.00 0.00 N ATOM 146 CA SER A 11 8.601 1.616 -0.827 1.00 0.00 C ATOM 147 C SER A 11 7.925 2.957 -1.118 1.00 0.00 C ATOM 148 O SER A 11 7.905 3.846 -0.266 1.00 0.00 O ATOM 149 CB SER A 11 9.911 1.490 -1.611 1.00 0.00 C ATOM 150 OG SER A 11 10.865 2.446 -1.180 1.00 0.00 O ATOM 0 H SER A 11 8.006 -0.033 -1.967 1.00 0.00 H new ATOM 0 HA SER A 11 8.828 1.573 0.238 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.317 0.486 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.715 1.624 -2.675 1.00 0.00 H new ATOM 0 HG SER A 11 11.691 2.340 -1.697 1.00 0.00 H new ATOM 156 N ASN A 12 7.340 3.076 -2.309 1.00 0.00 N ATOM 157 CA ASN A 12 6.691 4.317 -2.738 1.00 0.00 C ATOM 158 C ASN A 12 5.568 4.718 -1.790 1.00 0.00 C ATOM 159 O ASN A 12 5.357 5.903 -1.529 1.00 0.00 O ATOM 160 CB ASN A 12 6.135 4.181 -4.161 1.00 0.00 C ATOM 161 CG ASN A 12 7.223 4.034 -5.209 1.00 0.00 C ATOM 162 OD1 ASN A 12 8.342 4.515 -5.033 1.00 0.00 O ATOM 163 ND2 ASN A 12 6.900 3.381 -6.317 1.00 0.00 N ATOM 0 H ASN A 12 7.302 2.325 -2.998 1.00 0.00 H new ATOM 0 HA ASN A 12 7.452 5.097 -2.723 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.475 3.315 -4.206 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.529 5.057 -4.394 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.590 3.264 -7.059 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.962 2.996 -6.427 1.00 0.00 H new ATOM 170 N PHE A 13 4.849 3.728 -1.275 1.00 0.00 N ATOM 171 CA PHE A 13 3.766 3.976 -0.332 1.00 0.00 C ATOM 172 C PHE A 13 4.283 4.682 0.919 1.00 0.00 C ATOM 173 O PHE A 13 3.692 5.659 1.387 1.00 0.00 O ATOM 174 CB PHE A 13 3.086 2.658 0.050 1.00 0.00 C ATOM 175 CG PHE A 13 1.906 2.831 0.965 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.663 3.181 0.459 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.037 2.649 2.335 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.422 3.343 1.299 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.952 2.813 3.178 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.277 3.160 2.659 1.00 0.00 C ATOM 0 H PHE A 13 4.997 2.743 -1.496 1.00 0.00 H new ATOM 0 HA PHE A 13 3.036 4.626 -0.815 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.759 2.151 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.817 2.009 0.532 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.542 3.329 -0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.997 2.376 2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.385 3.613 0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.068 2.669 4.242 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.125 3.288 3.316 1.00 0.00 H new ATOM 190 N ASN A 14 5.401 4.199 1.445 1.00 0.00 N ATOM 191 CA ASN A 14 5.982 4.766 2.659 1.00 0.00 C ATOM 192 C ASN A 14 6.659 6.101 2.377 1.00 0.00 C ATOM 193 O ASN A 14 6.916 6.883 3.290 1.00 0.00 O ATOM 194 CB ASN A 14 6.975 3.796 3.296 1.00 0.00 C ATOM 195 CG ASN A 14 6.289 2.639 3.997 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.935 2.733 5.173 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.088 1.540 3.286 1.00 0.00 N ATOM 0 H ASN A 14 5.925 3.417 1.052 1.00 0.00 H new ATOM 0 HA ASN A 14 5.166 4.938 3.361 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.642 3.407 2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.595 4.335 4.013 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.626 0.735 3.710 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.395 1.498 2.314 1.00 0.00 H new ATOM 204 N VAL A 15 6.958 6.353 1.111 1.00 0.00 N ATOM 205 CA VAL A 15 7.492 7.642 0.698 1.00 0.00 C ATOM 206 C VAL A 15 6.365 8.666 0.589 1.00 0.00 C ATOM 207 O VAL A 15 6.526 9.828 0.965 1.00 0.00 O ATOM 208 CB VAL A 15 8.239 7.543 -0.653 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.700 8.915 -1.130 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.425 6.601 -0.533 1.00 0.00 C ATOM 0 H VAL A 15 6.840 5.682 0.352 1.00 0.00 H new ATOM 0 HA VAL A 15 8.206 7.962 1.457 1.00 0.00 H new ATOM 0 HB VAL A 15 7.545 7.145 -1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.222 8.813 -2.082 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.835 9.565 -1.258 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.374 9.349 -0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.941 6.541 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.112 6.976 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.074 5.609 -0.247 1.00 0.00 H new ATOM 220 N CYS A 16 5.218 8.216 0.093 1.00 0.00 N ATOM 221 CA CYS A 16 4.063 9.084 -0.093 1.00 0.00 C ATOM 222 C CYS A 16 3.462 9.495 1.249 1.00 0.00 C ATOM 223 O CYS A 16 3.098 10.653 1.445 1.00 0.00 O ATOM 224 CB CYS A 16 3.004 8.386 -0.952 1.00 0.00 C ATOM 225 SG CYS A 16 1.528 9.402 -1.297 1.00 0.00 S ATOM 0 H CYS A 16 5.064 7.248 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 16 4.399 9.985 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.457 8.091 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.691 7.471 -0.450 1.00 0.00 H new ATOM 230 N ARG A 17 3.378 8.553 2.181 1.00 0.00 N ATOM 231 CA ARG A 17 2.752 8.821 3.473 1.00 0.00 C ATOM 232 C ARG A 17 3.750 9.468 4.436 1.00 0.00 C ATOM 233 O ARG A 17 3.420 9.780 5.582 1.00 0.00 O ATOM 234 CB ARG A 17 2.215 7.523 4.083 1.00 0.00 C ATOM 235 CG ARG A 17 1.041 7.733 5.027 1.00 0.00 C ATOM 236 CD ARG A 17 0.978 6.653 6.092 1.00 0.00 C ATOM 237 NE ARG A 17 2.009 6.846 7.104 1.00 0.00 N ATOM 238 CZ ARG A 17 2.652 5.860 7.725 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.365 4.590 7.458 1.00 0.00 N ATOM 240 NH2 ARG A 17 3.583 6.155 8.619 1.00 0.00 N ATOM 0 H ARG A 17 3.732 7.603 2.069 1.00 0.00 H new ATOM 0 HA ARG A 17 1.924 9.511 3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.909 6.853 3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.020 7.025 4.623 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.127 8.710 5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.112 7.737 4.457 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.004 6.662 6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.100 5.674 5.628 1.00 0.00 H new ATOM 0 HE ARG A 17 2.255 7.804 7.354 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.646 4.363 6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.864 3.842 7.940 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.801 7.130 8.826 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.082 5.407 9.101 1.00 0.00 H new ATOM 254 N LEU A 18 4.969 9.677 3.962 1.00 0.00 N ATOM 255 CA LEU A 18 6.039 10.204 4.803 1.00 0.00 C ATOM 256 C LEU A 18 5.819 11.681 5.172 1.00 0.00 C ATOM 257 O LEU A 18 5.901 12.030 6.349 1.00 0.00 O ATOM 258 CB LEU A 18 7.397 10.011 4.123 1.00 0.00 C ATOM 259 CG LEU A 18 8.611 10.406 4.961 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.643 9.615 6.259 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.889 10.178 4.172 1.00 0.00 C ATOM 0 H LEU A 18 5.245 9.490 2.998 1.00 0.00 H new ATOM 0 HA LEU A 18 6.026 9.639 5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.497 8.963 3.840 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.409 10.592 3.201 1.00 0.00 H new ATOM 0 HG LEU A 18 8.534 11.465 5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.515 9.910 6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.738 9.818 6.831 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.700 8.550 6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.748 10.463 4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.968 9.124 3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.870 10.783 3.265 1.00 0.00 H new ATOM 273 N PRO A 19 5.537 12.578 4.194 1.00 0.00 N ATOM 274 CA PRO A 19 5.338 14.009 4.472 1.00 0.00 C ATOM 275 C PRO A 19 4.022 14.296 5.195 1.00 0.00 C ATOM 276 O PRO A 19 3.703 15.449 5.488 1.00 0.00 O ATOM 277 CB PRO A 19 5.329 14.662 3.079 1.00 0.00 C ATOM 278 CG PRO A 19 5.820 13.610 2.143 1.00 0.00 C ATOM 279 CD PRO A 19 5.419 12.305 2.756 1.00 0.00 C ATOM 0 HA PRO A 19 6.116 14.392 5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.327 14.993 2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.973 15.541 3.054 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.379 13.730 1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.901 13.669 2.020 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.404 12.022 2.479 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.073 11.492 2.443 1.00 0.00 H new ATOM 287 N GLY A 20 3.257 13.251 5.474 1.00 0.00 N ATOM 288 CA GLY A 20 2.008 13.419 6.187 1.00 0.00 C ATOM 289 C GLY A 20 0.803 13.259 5.287 1.00 0.00 C ATOM 290 O GLY A 20 -0.326 13.547 5.689 1.00 0.00 O ATOM 0 H GLY A 20 3.479 12.289 5.219 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.954 12.690 6.995 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.986 14.407 6.647 1.00 0.00 H new ATOM 294 N THR A 21 1.041 12.810 4.064 1.00 0.00 N ATOM 295 CA THR A 21 -0.034 12.563 3.119 1.00 0.00 C ATOM 296 C THR A 21 -0.800 11.300 3.513 1.00 0.00 C ATOM 297 O THR A 21 -0.193 10.262 3.769 1.00 0.00 O ATOM 298 CB THR A 21 0.531 12.422 1.690 1.00 0.00 C ATOM 299 OG1 THR A 21 1.423 13.512 1.421 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.582 12.413 0.649 1.00 0.00 C ATOM 0 H THR A 21 1.974 12.609 3.703 1.00 0.00 H new ATOM 0 HA THR A 21 -0.720 13.410 3.139 1.00 0.00 H new ATOM 0 HB THR A 21 1.063 11.473 1.628 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.784 13.423 0.514 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.149 12.312 -0.346 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.252 11.574 0.840 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.143 13.346 0.708 1.00 0.00 H new ATOM 308 N PRO A 22 -2.141 11.386 3.597 1.00 0.00 N ATOM 309 CA PRO A 22 -2.997 10.274 4.044 1.00 0.00 C ATOM 310 C PRO A 22 -2.695 8.950 3.337 1.00 0.00 C ATOM 311 O PRO A 22 -2.538 8.901 2.113 1.00 0.00 O ATOM 312 CB PRO A 22 -4.404 10.753 3.695 1.00 0.00 C ATOM 313 CG PRO A 22 -4.316 12.236 3.752 1.00 0.00 C ATOM 314 CD PRO A 22 -2.935 12.588 3.272 1.00 0.00 C ATOM 0 HA PRO A 22 -2.845 10.057 5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.706 10.411 2.705 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.140 10.371 4.402 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.077 12.697 3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.480 12.598 4.767 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.923 12.800 2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.548 13.473 3.777 1.00 0.00 H new ATOM 322 N GLU A 23 -2.648 7.875 4.117 1.00 0.00 N ATOM 323 CA GLU A 23 -2.303 6.557 3.596 1.00 0.00 C ATOM 324 C GLU A 23 -3.360 6.041 2.623 1.00 0.00 C ATOM 325 O GLU A 23 -3.022 5.458 1.595 1.00 0.00 O ATOM 326 CB GLU A 23 -2.070 5.548 4.734 1.00 0.00 C ATOM 327 CG GLU A 23 -2.746 5.891 6.059 1.00 0.00 C ATOM 328 CD GLU A 23 -4.260 5.867 5.992 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.857 6.897 5.609 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.858 4.825 6.326 1.00 0.00 O ATOM 0 H GLU A 23 -2.846 7.891 5.118 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.369 6.665 3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.423 4.570 4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.997 5.459 4.905 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.413 5.186 6.820 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.420 6.881 6.378 1.00 0.00 H new ATOM 337 N ALA A 24 -4.628 6.273 2.940 1.00 0.00 N ATOM 338 CA ALA A 24 -5.726 5.866 2.070 1.00 0.00 C ATOM 339 C ALA A 24 -5.602 6.516 0.698 1.00 0.00 C ATOM 340 O ALA A 24 -5.870 5.889 -0.331 1.00 0.00 O ATOM 341 CB ALA A 24 -7.062 6.219 2.702 1.00 0.00 C ATOM 0 H ALA A 24 -4.923 6.743 3.796 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.674 4.785 1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.871 5.909 2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.159 5.706 3.659 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.116 7.296 2.861 1.00 0.00 H new ATOM 347 N LEU A 25 -5.165 7.767 0.683 1.00 0.00 N ATOM 348 CA LEU A 25 -4.996 8.496 -0.545 1.00 0.00 C ATOM 349 C LEU A 25 -3.802 7.950 -1.322 1.00 0.00 C ATOM 350 O LEU A 25 -3.893 7.704 -2.522 1.00 0.00 O ATOM 351 CB LEU A 25 -4.813 9.979 -0.231 1.00 0.00 C ATOM 352 CG LEU A 25 -4.385 10.836 -1.410 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.472 10.877 -2.476 1.00 0.00 C ATOM 354 CD2 LEU A 25 -4.025 12.240 -0.954 1.00 0.00 C ATOM 0 H LEU A 25 -4.922 8.294 1.522 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.883 8.376 -1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.751 10.370 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.070 10.079 0.560 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.497 10.383 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.141 11.497 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.671 9.866 -2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.383 11.297 -2.050 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.722 12.836 -1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.891 12.702 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.204 12.191 -0.239 1.00 0.00 H new ATOM 366 N CYS A 26 -2.692 7.735 -0.621 1.00 0.00 N ATOM 367 CA CYS A 26 -1.483 7.209 -1.243 1.00 0.00 C ATOM 368 C CYS A 26 -1.702 5.791 -1.767 1.00 0.00 C ATOM 369 O CYS A 26 -1.189 5.435 -2.827 1.00 0.00 O ATOM 370 CB CYS A 26 -0.317 7.232 -0.257 1.00 0.00 C ATOM 371 SG CYS A 26 0.231 8.908 0.189 1.00 0.00 S ATOM 0 H CYS A 26 -2.606 7.917 0.379 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.240 7.851 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.609 6.702 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.523 6.688 -0.689 1.00 0.00 H new ATOM 376 N ALA A 27 -2.469 4.993 -1.033 1.00 0.00 N ATOM 377 CA ALA A 27 -2.788 3.638 -1.464 1.00 0.00 C ATOM 378 C ALA A 27 -3.539 3.667 -2.786 1.00 0.00 C ATOM 379 O ALA A 27 -3.204 2.942 -3.723 1.00 0.00 O ATOM 380 CB ALA A 27 -3.607 2.914 -0.406 1.00 0.00 C ATOM 0 H ALA A 27 -2.880 5.260 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.854 3.095 -1.604 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.834 1.905 -0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.038 2.863 0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.537 3.455 -0.232 1.00 0.00 H new ATOM 386 N THR A 28 -4.534 4.537 -2.862 1.00 0.00 N ATOM 387 CA THR A 28 -5.343 4.671 -4.063 1.00 0.00 C ATOM 388 C THR A 28 -4.527 5.296 -5.202 1.00 0.00 C ATOM 389 O THR A 28 -4.712 4.962 -6.374 1.00 0.00 O ATOM 390 CB THR A 28 -6.587 5.536 -3.774 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.216 5.086 -2.563 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.588 5.469 -4.920 1.00 0.00 C ATOM 0 H THR A 28 -4.801 5.163 -2.103 1.00 0.00 H new ATOM 0 HA THR A 28 -5.663 3.676 -4.371 1.00 0.00 H new ATOM 0 HB THR A 28 -6.262 6.571 -3.665 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.725 5.436 -1.790 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.453 6.089 -4.685 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.119 5.832 -5.834 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.910 4.437 -5.062 1.00 0.00 H new ATOM 400 N TYR A 29 -3.610 6.184 -4.843 1.00 0.00 N ATOM 401 CA TYR A 29 -2.797 6.900 -5.820 1.00 0.00 C ATOM 402 C TYR A 29 -1.711 6.011 -6.424 1.00 0.00 C ATOM 403 O TYR A 29 -1.493 6.021 -7.635 1.00 0.00 O ATOM 404 CB TYR A 29 -2.155 8.127 -5.163 1.00 0.00 C ATOM 405 CG TYR A 29 -1.216 8.890 -6.070 1.00 0.00 C ATOM 406 CD1 TYR A 29 -1.706 9.710 -7.078 1.00 0.00 C ATOM 407 CD2 TYR A 29 0.162 8.793 -5.912 1.00 0.00 C ATOM 408 CE1 TYR A 29 -0.850 10.412 -7.902 1.00 0.00 C ATOM 409 CE2 TYR A 29 1.024 9.492 -6.734 1.00 0.00 C ATOM 410 CZ TYR A 29 0.512 10.301 -7.727 1.00 0.00 C ATOM 411 OH TYR A 29 1.364 11.006 -8.545 1.00 0.00 O ATOM 0 H TYR A 29 -3.408 6.428 -3.873 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.456 7.213 -6.630 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.943 8.799 -4.825 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.607 7.807 -4.277 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.773 9.800 -7.219 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.565 8.161 -5.134 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.246 11.046 -8.681 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.092 9.406 -6.600 1.00 0.00 H new ATOM 0 HH TYR A 29 2.292 10.819 -8.290 1.00 0.00 H new ATOM 421 N THR A 30 -1.045 5.229 -5.586 1.00 0.00 N ATOM 422 CA THR A 30 0.154 4.523 -6.008 1.00 0.00 C ATOM 423 C THR A 30 -0.151 3.072 -6.390 1.00 0.00 C ATOM 424 O THR A 30 0.737 2.327 -6.804 1.00 0.00 O ATOM 425 CB THR A 30 1.219 4.558 -4.893 1.00 0.00 C ATOM 426 OG1 THR A 30 1.116 5.789 -4.163 1.00 0.00 O ATOM 427 CG2 THR A 30 2.614 4.451 -5.477 1.00 0.00 C ATOM 0 H THR A 30 -1.314 5.069 -4.615 1.00 0.00 H new ATOM 0 HA THR A 30 0.540 5.031 -6.892 1.00 0.00 H new ATOM 0 HB THR A 30 1.044 3.711 -4.229 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.340 5.751 -3.566 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.348 4.478 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.709 3.513 -6.023 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.789 5.286 -6.156 1.00 0.00 H new ATOM 435 N GLY A 31 -1.411 2.680 -6.258 1.00 0.00 N ATOM 436 CA GLY A 31 -1.799 1.328 -6.604 1.00 0.00 C ATOM 437 C GLY A 31 -1.442 0.334 -5.520 1.00 0.00 C ATOM 438 O GLY A 31 -0.558 -0.499 -5.698 1.00 0.00 O ATOM 0 H GLY A 31 -2.169 3.272 -5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.873 1.295 -6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.311 1.039 -7.535 1.00 0.00 H new ATOM 442 N CYS A 32 -2.116 0.440 -4.391 1.00 0.00 N ATOM 443 CA CYS A 32 -1.911 -0.474 -3.282 1.00 0.00 C ATOM 444 C CYS A 32 -3.228 -0.636 -2.530 1.00 0.00 C ATOM 445 O CYS A 32 -4.110 0.216 -2.647 1.00 0.00 O ATOM 446 CB CYS A 32 -0.813 0.061 -2.359 1.00 0.00 C ATOM 447 SG CYS A 32 -0.314 -1.093 -1.045 1.00 0.00 S ATOM 0 H CYS A 32 -2.818 1.159 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.590 -1.448 -3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.062 0.310 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.159 0.988 -1.901 1.00 0.00 H new ATOM 452 N ILE A 33 -3.382 -1.720 -1.778 1.00 0.00 N ATOM 453 CA ILE A 33 -4.650 -1.986 -1.109 1.00 0.00 C ATOM 454 C ILE A 33 -4.483 -2.079 0.406 1.00 0.00 C ATOM 455 O ILE A 33 -3.472 -2.575 0.905 1.00 0.00 O ATOM 456 CB ILE A 33 -5.316 -3.282 -1.630 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.408 -4.499 -1.402 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.666 -3.139 -3.107 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.041 -5.819 -1.790 1.00 0.00 C ATOM 0 H ILE A 33 -2.657 -2.419 -1.618 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.298 -1.141 -1.341 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.236 -3.443 -1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.489 -4.366 -1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.127 -4.538 -0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.134 -4.058 -3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.357 -2.306 -3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.758 -2.951 -3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.338 -6.630 -1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.944 -5.976 -1.201 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.297 -5.802 -2.849 1.00 0.00 H new ATOM 471 N ILE A 34 -5.476 -1.574 1.126 1.00 0.00 N ATOM 472 CA ILE A 34 -5.511 -1.671 2.577 1.00 0.00 C ATOM 473 C ILE A 34 -6.721 -2.491 2.999 1.00 0.00 C ATOM 474 O ILE A 34 -7.857 -2.150 2.665 1.00 0.00 O ATOM 475 CB ILE A 34 -5.571 -0.278 3.243 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.354 0.554 2.833 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.641 -0.416 4.759 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.384 1.983 3.331 1.00 0.00 C ATOM 0 H ILE A 34 -6.276 -1.088 0.722 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.592 -2.158 2.905 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.472 0.234 2.905 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.453 0.069 3.208 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.282 0.561 1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.683 0.574 5.213 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.534 -0.978 5.032 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.757 -0.943 5.118 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.486 2.504 2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.265 2.488 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.422 1.988 4.420 1.00 0.00 H new ATOM 490 N ILE A 35 -6.474 -3.578 3.714 1.00 0.00 N ATOM 491 CA ILE A 35 -7.538 -4.498 4.103 1.00 0.00 C ATOM 492 C ILE A 35 -8.407 -3.922 5.221 1.00 0.00 C ATOM 493 O ILE A 35 -7.943 -3.117 6.036 1.00 0.00 O ATOM 494 CB ILE A 35 -6.966 -5.857 4.558 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.020 -5.657 5.743 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.257 -6.549 3.402 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.423 -6.935 6.277 1.00 0.00 C ATOM 0 H ILE A 35 -5.545 -3.847 4.038 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.157 -4.645 3.218 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.787 -6.498 4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.213 -4.990 5.441 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.562 -5.158 6.547 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.859 -7.506 3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.964 -6.716 2.589 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.439 -5.921 3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.765 -6.707 7.115 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.221 -7.597 6.612 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.851 -7.426 5.490 1.00 0.00 H new ATOM 509 N PRO A 36 -9.690 -4.323 5.264 1.00 0.00 N ATOM 510 CA PRO A 36 -10.625 -3.898 6.300 1.00 0.00 C ATOM 511 C PRO A 36 -10.483 -4.717 7.579 1.00 0.00 C ATOM 512 O PRO A 36 -11.168 -4.459 8.571 1.00 0.00 O ATOM 513 CB PRO A 36 -12.008 -4.130 5.669 1.00 0.00 C ATOM 514 CG PRO A 36 -11.761 -4.704 4.306 1.00 0.00 C ATOM 515 CD PRO A 36 -10.345 -5.200 4.290 1.00 0.00 C ATOM 0 HA PRO A 36 -10.450 -2.864 6.598 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.602 -4.813 6.276 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.566 -3.196 5.602 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.457 -5.517 4.098 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.914 -3.948 3.536 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.279 -6.249 4.580 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.896 -5.114 3.300 1.00 0.00 H new ATOM 523 N GLY A 37 -9.607 -5.715 7.552 1.00 0.00 N ATOM 524 CA GLY A 37 -9.383 -6.524 8.731 1.00 0.00 C ATOM 525 C GLY A 37 -8.682 -7.837 8.433 1.00 0.00 C ATOM 526 O GLY A 37 -8.454 -8.180 7.268 1.00 0.00 O ATOM 0 H GLY A 37 -9.051 -5.976 6.738 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.787 -5.956 9.445 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.341 -6.731 9.208 1.00 0.00 H new ATOM 530 N ALA A 38 -8.343 -8.553 9.504 1.00 0.00 N ATOM 531 CA ALA A 38 -7.681 -9.850 9.452 1.00 0.00 C ATOM 532 C ALA A 38 -6.254 -9.725 8.940 1.00 0.00 C ATOM 533 O ALA A 38 -5.356 -9.303 9.671 1.00 0.00 O ATOM 534 CB ALA A 38 -8.484 -10.856 8.630 1.00 0.00 C ATOM 0 H ALA A 38 -8.527 -8.236 10.456 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.630 -10.231 10.472 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.961 -11.812 8.613 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.468 -10.989 9.079 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.597 -10.486 7.611 1.00 0.00 H new ATOM 540 N THR A 39 -6.059 -10.059 7.683 1.00 0.00 N ATOM 541 CA THR A 39 -4.736 -10.098 7.090 1.00 0.00 C ATOM 542 C THR A 39 -4.828 -10.356 5.586 1.00 0.00 C ATOM 543 O THR A 39 -5.869 -10.796 5.089 1.00 0.00 O ATOM 544 CB THR A 39 -3.899 -11.193 7.773 1.00 0.00 C ATOM 545 OG1 THR A 39 -2.499 -10.911 7.642 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.199 -12.574 7.198 1.00 0.00 C ATOM 0 H THR A 39 -6.811 -10.311 7.042 1.00 0.00 H new ATOM 0 HA THR A 39 -4.252 -9.133 7.238 1.00 0.00 H new ATOM 0 HB THR A 39 -4.171 -11.197 8.828 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.981 -11.616 8.083 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.588 -13.320 7.706 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.254 -12.808 7.344 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.970 -12.582 6.132 1.00 0.00 H new ATOM 554 N CYS A 40 -3.746 -10.086 4.869 1.00 0.00 N ATOM 555 CA CYS A 40 -3.709 -10.322 3.433 1.00 0.00 C ATOM 556 C CYS A 40 -3.420 -11.791 3.142 1.00 0.00 C ATOM 557 O CYS A 40 -2.686 -12.447 3.886 1.00 0.00 O ATOM 558 CB CYS A 40 -2.632 -9.467 2.760 1.00 0.00 C ATOM 559 SG CYS A 40 -2.853 -7.669 2.944 1.00 0.00 S ATOM 0 H CYS A 40 -2.884 -9.704 5.258 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.685 -10.049 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.661 -9.743 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.609 -9.708 1.697 1.00 0.00 H new ATOM 564 N PRO A 41 -4.009 -12.334 2.069 1.00 0.00 N ATOM 565 CA PRO A 41 -3.726 -13.693 1.616 1.00 0.00 C ATOM 566 C PRO A 41 -2.327 -13.802 1.018 1.00 0.00 C ATOM 567 O PRO A 41 -1.762 -12.805 0.564 1.00 0.00 O ATOM 568 CB PRO A 41 -4.786 -13.954 0.533 1.00 0.00 C ATOM 569 CG PRO A 41 -5.774 -12.846 0.665 1.00 0.00 C ATOM 570 CD PRO A 41 -5.014 -11.679 1.224 1.00 0.00 C ATOM 0 HA PRO A 41 -3.761 -14.411 2.435 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.338 -13.963 -0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.263 -14.924 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.214 -12.598 -0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.593 -13.130 1.325 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.555 -11.079 0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.657 -11.013 1.799 1.00 0.00 H new ATOM 578 N GLY A 42 -1.778 -15.012 1.001 1.00 0.00 N ATOM 579 CA GLY A 42 -0.449 -15.223 0.450 1.00 0.00 C ATOM 580 C GLY A 42 -0.381 -14.901 -1.029 1.00 0.00 C ATOM 581 O GLY A 42 0.699 -14.646 -1.571 1.00 0.00 O ATOM 0 H GLY A 42 -2.230 -15.853 1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.267 -14.602 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.153 -16.260 0.608 1.00 0.00 H new ATOM 585 N ASP A 43 -1.543 -14.910 -1.677 1.00 0.00 N ATOM 586 CA ASP A 43 -1.657 -14.570 -3.092 1.00 0.00 C ATOM 587 C ASP A 43 -1.205 -13.139 -3.345 1.00 0.00 C ATOM 588 O ASP A 43 -0.678 -12.821 -4.412 1.00 0.00 O ATOM 589 CB ASP A 43 -3.101 -14.735 -3.572 1.00 0.00 C ATOM 590 CG ASP A 43 -3.576 -16.172 -3.534 1.00 0.00 C ATOM 591 OD1 ASP A 43 -4.091 -16.607 -2.483 1.00 0.00 O ATOM 592 OD2 ASP A 43 -3.441 -16.873 -4.557 1.00 0.00 O ATOM 0 H ASP A 43 -2.430 -15.153 -1.237 1.00 0.00 H new ATOM 0 HA ASP A 43 -1.012 -15.251 -3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.757 -14.125 -2.951 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.185 -14.357 -4.591 1.00 0.00 H new ATOM 597 N TYR A 44 -1.400 -12.277 -2.354 1.00 0.00 N ATOM 598 CA TYR A 44 -1.037 -10.877 -2.485 1.00 0.00 C ATOM 599 C TYR A 44 -0.505 -10.336 -1.162 1.00 0.00 C ATOM 600 O TYR A 44 -1.222 -9.677 -0.411 1.00 0.00 O ATOM 601 CB TYR A 44 -2.242 -10.058 -2.951 1.00 0.00 C ATOM 602 CG TYR A 44 -1.966 -9.213 -4.173 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.760 -9.804 -5.414 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.919 -7.828 -4.091 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.513 -9.038 -6.537 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.672 -7.056 -5.207 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.469 -7.666 -6.428 1.00 0.00 C ATOM 608 OH TYR A 44 -1.225 -6.899 -7.543 1.00 0.00 O ATOM 0 H TYR A 44 -1.807 -12.526 -1.453 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.248 -10.792 -3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.068 -10.735 -3.167 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.566 -9.409 -2.137 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.794 -10.880 -5.502 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.079 -7.347 -3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.355 -9.512 -7.494 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.638 -5.980 -5.126 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.901 -6.192 -7.608 1.00 0.00 H new ATOM 618 N ALA A 45 0.747 -10.648 -0.872 1.00 0.00 N ATOM 619 CA ALA A 45 1.393 -10.174 0.341 1.00 0.00 C ATOM 620 C ALA A 45 2.765 -9.603 0.014 1.00 0.00 C ATOM 621 O ALA A 45 3.706 -10.347 -0.268 1.00 0.00 O ATOM 622 CB ALA A 45 1.506 -11.294 1.363 1.00 0.00 C ATOM 0 H ALA A 45 1.339 -11.231 -1.464 1.00 0.00 H new ATOM 0 HA ALA A 45 0.781 -9.383 0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.992 -10.918 2.263 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.510 -11.659 1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.097 -12.109 0.945 1.00 0.00 H new ATOM 628 N ASN A 46 2.865 -8.284 0.035 1.00 0.00 N ATOM 629 CA ASN A 46 4.089 -7.597 -0.350 1.00 0.00 C ATOM 630 C ASN A 46 4.098 -6.187 0.218 1.00 0.00 C ATOM 631 O ASN A 46 5.058 -5.842 0.936 1.00 0.00 O ATOM 632 CB ASN A 46 4.215 -7.567 -1.867 1.00 0.00 C ATOM 633 CG ASN A 46 5.537 -7.003 -2.330 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.551 -7.079 -1.635 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.539 -6.454 -3.521 1.00 0.00 N ATOM 636 OXT ASN A 46 3.118 -5.449 -0.006 1.00 0.00 O ATOM 0 H ASN A 46 2.107 -7.662 0.317 1.00 0.00 H new ATOM 0 HA ASN A 46 4.944 -8.137 0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.099 -8.578 -2.257 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.404 -6.970 -2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.403 -6.070 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.677 -6.411 -4.064 1.00 0.00 H new