USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 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 Set 1.1: A 12 ASN :FLIP amide:sc= -2.22 F(o=-4.2!,f=-2.6) USER MOD Set 1.2: A 30 THR OG1 : rot -140:sc= -0.375 USER MOD Single : A 2 THR OG1 : rot 135:sc= 0.328 USER MOD Single : A 6 SER OG : rot -40:sc= -0.728! USER MOD Single : A 11 SER OG : rot 63:sc= 0.384 USER MOD Single : A 14 ASN : amide:sc= -4.25! C(o=-4.2!,f=-4.6!) USER MOD Single : A 21 THR OG1 : rot 136:sc= 0.104 USER MOD Single : A 28 THR OG1 : rot 102:sc= 0.174 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.492 X(o=-0.49,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.235 -1.928 3.132 1.00 0.00 N ATOM 2 C THR A 1 -4.964 -2.564 2.367 1.00 0.00 C ATOM 3 O THR A 1 -5.290 -3.086 1.321 1.00 0.00 O ATOM 4 CB THR A 1 -6.258 -3.911 4.056 1.00 0.00 C ATOM 5 OG1 THR A 1 -6.857 -3.825 5.343 1.00 0.00 O ATOM 6 CG2 THR A 1 -4.978 -4.743 4.142 1.00 0.00 C ATOM 16 N THR A 2 -3.782 -2.033 2.520 1.00 0.00 N ATOM 17 CA THR A 2 -2.800 -2.058 1.397 1.00 0.00 C ATOM 18 C THR A 2 -2.097 -3.417 1.329 1.00 0.00 C ATOM 19 O THR A 2 -2.156 -4.203 2.255 1.00 0.00 O ATOM 20 CB THR A 2 -1.800 -0.952 1.726 1.00 0.00 C ATOM 21 OG1 THR A 2 -1.010 -0.671 0.579 1.00 0.00 O ATOM 22 CG2 THR A 2 -0.901 -1.412 2.866 1.00 0.00 C ATOM 0 H THR A 2 -3.453 -1.583 3.374 1.00 0.00 H new ATOM 0 HA THR A 2 -3.277 -1.905 0.429 1.00 0.00 H new ATOM 0 HB THR A 2 -2.335 -0.050 2.024 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.941 0.299 0.459 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.185 -0.626 3.105 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.509 -1.628 3.744 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.365 -2.312 2.566 1.00 0.00 H new ATOM 30 N CYS A 3 -1.434 -3.700 0.241 1.00 0.00 N ATOM 31 CA CYS A 3 -0.728 -5.008 0.114 1.00 0.00 C ATOM 32 C CYS A 3 0.403 -4.907 -0.915 1.00 0.00 C ATOM 33 O CYS A 3 0.165 -4.797 -2.101 1.00 0.00 O ATOM 34 CB CYS A 3 -1.798 -5.989 -0.367 1.00 0.00 C ATOM 35 SG CYS A 3 -2.756 -6.585 1.048 1.00 0.00 S ATOM 0 H CYS A 3 -1.350 -3.082 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.274 -5.322 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.457 -5.501 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.331 -6.828 -0.882 1.00 0.00 H new ATOM 40 N CYS A 4 1.632 -4.945 -0.474 1.00 0.00 N ATOM 41 CA CYS A 4 2.770 -4.854 -1.435 1.00 0.00 C ATOM 42 C CYS A 4 3.666 -6.093 -1.317 1.00 0.00 C ATOM 43 O CYS A 4 3.593 -6.822 -0.349 1.00 0.00 O ATOM 44 CB CYS A 4 3.533 -3.594 -1.029 1.00 0.00 C ATOM 45 SG CYS A 4 3.508 -2.409 -2.397 1.00 0.00 S ATOM 0 H CYS A 4 1.897 -5.035 0.507 1.00 0.00 H new ATOM 0 HA CYS A 4 2.433 -4.808 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.080 -3.151 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.561 -3.846 -0.770 1.00 0.00 H new ATOM 50 N PRO A 5 4.478 -6.289 -2.320 1.00 0.00 N ATOM 51 CA PRO A 5 5.398 -7.454 -2.347 1.00 0.00 C ATOM 52 C PRO A 5 6.538 -7.279 -1.338 1.00 0.00 C ATOM 53 O PRO A 5 7.324 -8.180 -1.120 1.00 0.00 O ATOM 54 CB PRO A 5 5.938 -7.449 -3.774 1.00 0.00 C ATOM 55 CG PRO A 5 5.805 -6.031 -4.232 1.00 0.00 C ATOM 56 CD PRO A 5 4.615 -5.449 -3.515 1.00 0.00 C ATOM 0 HA PRO A 5 4.903 -8.388 -2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.977 -7.778 -3.804 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.371 -8.125 -4.413 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.708 -5.465 -4.003 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.665 -5.986 -5.312 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.779 -4.404 -3.252 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.718 -5.485 -4.134 1.00 0.00 H new ATOM 64 N SER A 6 6.641 -6.133 -0.722 1.00 0.00 N ATOM 65 CA SER A 6 7.741 -5.923 0.264 1.00 0.00 C ATOM 66 C SER A 6 7.396 -4.787 1.229 1.00 0.00 C ATOM 67 O SER A 6 6.636 -3.894 0.907 1.00 0.00 O ATOM 68 CB SER A 6 8.960 -5.553 -0.580 1.00 0.00 C ATOM 69 OG SER A 6 8.975 -6.348 -1.757 1.00 0.00 O ATOM 0 H SER A 6 6.016 -5.338 -0.857 1.00 0.00 H new ATOM 0 HA SER A 6 7.914 -6.809 0.875 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.928 -4.495 -0.842 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.874 -5.712 -0.008 1.00 0.00 H new ATOM 0 HG SER A 6 8.702 -7.263 -1.537 1.00 0.00 H new ATOM 75 N ILE A 7 7.953 -4.811 2.409 1.00 0.00 N ATOM 76 CA ILE A 7 7.663 -3.732 3.395 1.00 0.00 C ATOM 77 C ILE A 7 8.127 -2.383 2.839 1.00 0.00 C ATOM 78 O ILE A 7 7.584 -1.345 3.164 1.00 0.00 O ATOM 79 CB ILE A 7 8.466 -4.104 4.643 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.081 -5.516 5.096 1.00 0.00 C ATOM 81 CG2 ILE A 7 8.161 -3.107 5.762 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.625 -5.770 6.505 1.00 0.00 C ATOM 0 H ILE A 7 8.597 -5.532 2.733 1.00 0.00 H new ATOM 0 HA ILE A 7 6.599 -3.642 3.613 1.00 0.00 H new ATOM 0 HB ILE A 7 9.531 -4.075 4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.997 -5.628 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.483 -6.254 4.402 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.733 -3.372 6.651 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.436 -2.103 5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.096 -3.135 5.994 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.350 -6.775 6.825 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.711 -5.676 6.498 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.202 -5.040 7.195 1.00 0.00 H new ATOM 94 N VAL A 8 9.127 -2.392 2.001 1.00 0.00 N ATOM 95 CA VAL A 8 9.629 -1.114 1.420 1.00 0.00 C ATOM 96 C VAL A 8 8.560 -0.491 0.517 1.00 0.00 C ATOM 97 O VAL A 8 8.258 0.682 0.617 1.00 0.00 O ATOM 98 CB VAL A 8 10.861 -1.511 0.606 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.427 -0.281 -0.106 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.923 -2.085 1.548 1.00 0.00 C ATOM 0 H VAL A 8 9.619 -3.231 1.693 1.00 0.00 H new ATOM 0 HA VAL A 8 9.868 -0.374 2.183 1.00 0.00 H new ATOM 0 HB VAL A 8 10.581 -2.259 -0.135 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.305 -0.568 -0.685 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.671 0.133 -0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.709 0.469 0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.804 -2.370 0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.200 -1.332 2.286 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.523 -2.962 2.056 1.00 0.00 H new ATOM 110 N ALA A 9 7.980 -1.266 -0.359 1.00 0.00 N ATOM 111 CA ALA A 9 6.927 -0.713 -1.259 1.00 0.00 C ATOM 112 C ALA A 9 5.778 -0.144 -0.424 1.00 0.00 C ATOM 113 O ALA A 9 5.344 0.973 -0.624 1.00 0.00 O ATOM 114 CB ALA A 9 6.442 -1.901 -2.088 1.00 0.00 C ATOM 0 H ALA A 9 8.189 -2.256 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 9 7.303 0.093 -1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.664 -1.571 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.276 -2.314 -2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.040 -2.667 -1.425 1.00 0.00 H new ATOM 120 N ARG A 10 5.294 -0.905 0.519 1.00 0.00 N ATOM 121 CA ARG A 10 4.185 -0.415 1.377 1.00 0.00 C ATOM 122 C ARG A 10 4.712 0.699 2.284 1.00 0.00 C ATOM 123 O ARG A 10 4.035 1.669 2.557 1.00 0.00 O ATOM 124 CB ARG A 10 3.766 -1.650 2.179 1.00 0.00 C ATOM 125 CG ARG A 10 3.110 -1.236 3.494 1.00 0.00 C ATOM 126 CD ARG A 10 4.034 -1.618 4.649 1.00 0.00 C ATOM 127 NE ARG A 10 3.449 -2.869 5.206 1.00 0.00 N ATOM 128 CZ ARG A 10 2.527 -2.804 6.127 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.806 -2.292 7.294 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.326 -3.250 5.879 1.00 0.00 N ATOM 0 H ARG A 10 5.622 -1.847 0.731 1.00 0.00 H new ATOM 0 HA ARG A 10 3.345 0.005 0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.072 -2.253 1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.637 -2.273 2.381 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.923 -0.162 3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.144 -1.729 3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.055 -1.779 4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.073 -0.830 5.401 1.00 0.00 H new ATOM 0 HE ARG A 10 3.769 -3.776 4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.745 -1.943 7.486 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.085 -2.241 8.014 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.109 -3.649 4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.605 -3.200 6.598 1.00 0.00 H new ATOM 144 N SER A 11 5.926 0.567 2.739 1.00 0.00 N ATOM 145 CA SER A 11 6.514 1.618 3.614 1.00 0.00 C ATOM 146 C SER A 11 6.310 2.994 2.975 1.00 0.00 C ATOM 147 O SER A 11 6.005 3.962 3.645 1.00 0.00 O ATOM 148 CB SER A 11 8.001 1.277 3.698 1.00 0.00 C ATOM 149 OG SER A 11 8.242 0.516 4.874 1.00 0.00 O ATOM 0 H SER A 11 6.538 -0.225 2.542 1.00 0.00 H new ATOM 0 HA SER A 11 6.052 1.649 4.601 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.307 0.713 2.817 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.595 2.191 3.714 1.00 0.00 H new ATOM 0 HG SER A 11 7.748 -0.329 4.824 1.00 0.00 H new ATOM 155 N ASN A 12 6.464 3.086 1.681 1.00 0.00 N ATOM 156 CA ASN A 12 6.264 4.399 0.998 1.00 0.00 C ATOM 157 C ASN A 12 4.771 4.722 0.967 1.00 0.00 C ATOM 158 O ASN A 12 4.342 5.784 1.370 1.00 0.00 O ATOM 159 CB ASN A 12 6.793 4.221 -0.428 1.00 0.00 C ATOM 160 CG ASN A 12 8.044 3.339 -0.422 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.084 2.290 -1.198 1.00 0.00 O flip ATOM 162 ND2 ASN A 12 8.989 3.605 0.294 1.00 0.00 N flip ATOM 0 H ASN A 12 6.719 2.312 1.068 1.00 0.00 H new ATOM 0 HA ASN A 12 6.780 5.211 1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.024 3.770 -1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.027 5.194 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.955 4.425 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.816 3.008 0.290 1.00 0.00 H new ATOM 169 N PHE A 13 3.977 3.799 0.499 1.00 0.00 N ATOM 170 CA PHE A 13 2.509 4.032 0.448 1.00 0.00 C ATOM 171 C PHE A 13 2.043 4.667 1.766 1.00 0.00 C ATOM 172 O PHE A 13 1.367 5.678 1.781 1.00 0.00 O ATOM 173 CB PHE A 13 1.914 2.629 0.249 1.00 0.00 C ATOM 174 CG PHE A 13 0.599 2.499 0.981 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.581 2.151 2.337 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.597 2.727 0.301 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.640 2.033 3.011 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.817 2.608 0.973 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.840 2.261 2.329 1.00 0.00 C ATOM 0 H PHE A 13 4.284 2.891 0.149 1.00 0.00 H new ATOM 0 HA PHE A 13 2.201 4.714 -0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.765 2.439 -0.814 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.614 1.877 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.508 1.974 2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.581 2.996 -0.745 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.656 1.766 4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.743 2.784 0.445 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.783 2.169 2.848 1.00 0.00 H new ATOM 189 N ASN A 14 2.417 4.085 2.873 1.00 0.00 N ATOM 190 CA ASN A 14 2.013 4.660 4.186 1.00 0.00 C ATOM 191 C ASN A 14 2.654 6.038 4.311 1.00 0.00 C ATOM 192 O ASN A 14 2.056 6.990 4.773 1.00 0.00 O ATOM 193 CB ASN A 14 2.545 3.662 5.236 1.00 0.00 C ATOM 194 CG ASN A 14 3.771 4.223 5.971 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.723 5.304 6.525 1.00 0.00 O ATOM 196 ND2 ASN A 14 4.871 3.524 6.001 1.00 0.00 N ATOM 0 H ASN A 14 2.983 3.238 2.924 1.00 0.00 H new ATOM 0 HA ASN A 14 0.938 4.794 4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.759 3.436 5.956 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.809 2.724 4.748 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.691 3.884 6.489 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.912 2.617 5.536 1.00 0.00 H new ATOM 203 N VAL A 15 3.871 6.135 3.871 1.00 0.00 N ATOM 204 CA VAL A 15 4.596 7.426 3.914 1.00 0.00 C ATOM 205 C VAL A 15 3.800 8.474 3.126 1.00 0.00 C ATOM 206 O VAL A 15 3.896 9.662 3.368 1.00 0.00 O ATOM 207 CB VAL A 15 5.942 7.091 3.249 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.254 8.057 2.103 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.047 7.168 4.298 1.00 0.00 C ATOM 0 H VAL A 15 4.403 5.359 3.476 1.00 0.00 H new ATOM 0 HA VAL A 15 4.733 7.842 4.912 1.00 0.00 H new ATOM 0 HB VAL A 15 5.883 6.085 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.212 7.793 1.655 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.470 7.992 1.349 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.303 9.075 2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.005 6.932 3.835 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.084 8.175 4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.843 6.453 5.095 1.00 0.00 H new ATOM 219 N CYS A 16 3.015 8.031 2.184 1.00 0.00 N ATOM 220 CA CYS A 16 2.206 8.976 1.367 1.00 0.00 C ATOM 221 C CYS A 16 0.881 9.279 2.083 1.00 0.00 C ATOM 222 O CYS A 16 0.196 10.232 1.768 1.00 0.00 O ATOM 223 CB CYS A 16 1.986 8.227 0.045 1.00 0.00 C ATOM 224 SG CYS A 16 0.461 8.782 -0.760 1.00 0.00 S ATOM 0 H CYS A 16 2.899 7.047 1.944 1.00 0.00 H new ATOM 0 HA CYS A 16 2.688 9.941 1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.835 8.394 -0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.934 7.155 0.233 1.00 0.00 H new ATOM 229 N ARG A 17 0.525 8.478 3.048 1.00 0.00 N ATOM 230 CA ARG A 17 -0.744 8.716 3.796 1.00 0.00 C ATOM 231 C ARG A 17 -0.491 9.731 4.915 1.00 0.00 C ATOM 232 O ARG A 17 -1.400 10.190 5.578 1.00 0.00 O ATOM 233 CB ARG A 17 -1.111 7.346 4.375 1.00 0.00 C ATOM 234 CG ARG A 17 -2.399 7.448 5.198 1.00 0.00 C ATOM 235 CD ARG A 17 -3.609 7.268 4.279 1.00 0.00 C ATOM 236 NE ARG A 17 -4.750 6.979 5.193 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.978 7.164 4.787 1.00 0.00 C ATOM 238 NH1 ARG A 17 -6.213 7.529 3.554 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.972 6.985 5.613 1.00 0.00 N ATOM 0 H ARG A 17 1.060 7.665 3.353 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.542 9.118 3.172 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.242 6.625 3.568 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.298 6.978 5.002 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.405 6.687 5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.449 8.416 5.696 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.794 8.166 3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.451 6.451 3.575 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.572 6.636 6.137 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.437 7.670 2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.172 7.673 3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.790 6.701 6.576 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.931 7.129 5.296 1.00 0.00 H new ATOM 253 N LEU A 18 0.746 10.087 5.121 1.00 0.00 N ATOM 254 CA LEU A 18 1.084 11.066 6.180 1.00 0.00 C ATOM 255 C LEU A 18 0.313 12.376 5.988 1.00 0.00 C ATOM 256 O LEU A 18 -0.308 12.866 6.911 1.00 0.00 O ATOM 257 CB LEU A 18 2.581 11.290 6.001 1.00 0.00 C ATOM 258 CG LEU A 18 3.325 10.877 7.270 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.752 11.426 7.222 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.607 11.437 8.501 1.00 0.00 C ATOM 0 H LEU A 18 1.544 9.735 4.592 1.00 0.00 H new ATOM 0 HA LEU A 18 0.823 10.711 7.177 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.945 10.712 5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.776 12.339 5.780 1.00 0.00 H new ATOM 0 HG LEU A 18 3.350 9.789 7.333 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.285 11.133 8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.268 11.023 6.350 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.721 12.514 7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.143 11.139 9.402 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.576 12.525 8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.590 11.047 8.538 1.00 0.00 H new ATOM 272 N PRO A 19 0.379 12.910 4.795 1.00 0.00 N ATOM 273 CA PRO A 19 -0.323 14.184 4.501 1.00 0.00 C ATOM 274 C PRO A 19 -1.838 13.972 4.468 1.00 0.00 C ATOM 275 O PRO A 19 -2.607 14.881 4.710 1.00 0.00 O ATOM 276 CB PRO A 19 0.209 14.579 3.125 1.00 0.00 C ATOM 277 CG PRO A 19 0.652 13.296 2.500 1.00 0.00 C ATOM 278 CD PRO A 19 1.097 12.393 3.622 1.00 0.00 C ATOM 0 HA PRO A 19 -0.148 14.952 5.254 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.563 15.063 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.036 15.284 3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.162 12.840 1.937 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.467 13.470 1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.841 11.352 3.423 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.177 12.434 3.764 1.00 0.00 H new ATOM 286 N GLY A 20 -2.275 12.780 4.177 1.00 0.00 N ATOM 287 CA GLY A 20 -3.742 12.517 4.136 1.00 0.00 C ATOM 288 C GLY A 20 -4.119 11.938 2.773 1.00 0.00 C ATOM 289 O GLY A 20 -5.269 11.939 2.383 1.00 0.00 O ATOM 0 H GLY A 20 -1.683 11.977 3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.020 11.821 4.928 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.293 13.440 4.316 1.00 0.00 H new ATOM 293 N THR A 21 -3.158 11.443 2.042 1.00 0.00 N ATOM 294 CA THR A 21 -3.446 10.872 0.720 1.00 0.00 C ATOM 295 C THR A 21 -4.254 9.595 0.860 1.00 0.00 C ATOM 296 O THR A 21 -4.039 8.808 1.757 1.00 0.00 O ATOM 297 CB THR A 21 -2.089 10.524 0.128 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.180 11.592 0.353 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.241 10.274 -1.373 1.00 0.00 C ATOM 0 H THR A 21 -2.177 11.415 2.319 1.00 0.00 H new ATOM 0 HA THR A 21 -4.014 11.568 0.103 1.00 0.00 H new ATOM 0 HB THR A 21 -1.702 9.624 0.606 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.318 11.231 0.648 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.270 10.024 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.933 9.447 -1.536 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.629 11.172 -1.854 1.00 0.00 H new ATOM 307 N PRO A 22 -5.124 9.421 -0.067 1.00 0.00 N ATOM 308 CA PRO A 22 -5.952 8.215 -0.106 1.00 0.00 C ATOM 309 C PRO A 22 -5.094 7.047 -0.572 1.00 0.00 C ATOM 310 O PRO A 22 -4.496 7.084 -1.631 1.00 0.00 O ATOM 311 CB PRO A 22 -7.035 8.550 -1.121 1.00 0.00 C ATOM 312 CG PRO A 22 -6.435 9.611 -1.991 1.00 0.00 C ATOM 313 CD PRO A 22 -5.413 10.339 -1.156 1.00 0.00 C ATOM 0 HA PRO A 22 -6.377 7.933 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.314 7.673 -1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.940 8.907 -0.629 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.969 9.170 -2.872 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.203 10.298 -2.347 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.517 10.567 -1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.804 11.287 -0.785 1.00 0.00 H new ATOM 321 N GLU A 23 -5.016 6.030 0.235 1.00 0.00 N ATOM 322 CA GLU A 23 -4.195 4.826 -0.104 1.00 0.00 C ATOM 323 C GLU A 23 -4.173 4.583 -1.616 1.00 0.00 C ATOM 324 O GLU A 23 -3.204 4.094 -2.159 1.00 0.00 O ATOM 325 CB GLU A 23 -4.886 3.657 0.610 1.00 0.00 C ATOM 326 CG GLU A 23 -6.404 3.779 0.468 1.00 0.00 C ATOM 327 CD GLU A 23 -7.027 3.993 1.848 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.103 5.135 2.271 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.416 3.012 2.460 1.00 0.00 O ATOM 0 H GLU A 23 -5.494 5.976 1.134 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.157 4.948 0.207 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.548 2.711 0.187 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.611 3.651 1.665 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.653 4.612 -0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.811 2.878 0.009 1.00 0.00 H new ATOM 336 N ALA A 24 -5.225 4.936 -2.303 1.00 0.00 N ATOM 337 CA ALA A 24 -5.245 4.737 -3.777 1.00 0.00 C ATOM 338 C ALA A 24 -4.043 5.447 -4.401 1.00 0.00 C ATOM 339 O ALA A 24 -3.327 4.887 -5.208 1.00 0.00 O ATOM 340 CB ALA A 24 -6.553 5.376 -4.245 1.00 0.00 C ATOM 0 H ALA A 24 -6.068 5.352 -1.908 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.187 3.687 -4.063 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.643 5.271 -5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.394 4.880 -3.761 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.556 6.434 -3.982 1.00 0.00 H new ATOM 346 N LEU A 25 -3.813 6.676 -4.025 1.00 0.00 N ATOM 347 CA LEU A 25 -2.663 7.424 -4.582 1.00 0.00 C ATOM 348 C LEU A 25 -1.345 6.830 -4.078 1.00 0.00 C ATOM 349 O LEU A 25 -0.388 6.700 -4.816 1.00 0.00 O ATOM 350 CB LEU A 25 -2.854 8.830 -4.031 1.00 0.00 C ATOM 351 CG LEU A 25 -3.029 9.810 -5.183 1.00 0.00 C ATOM 352 CD1 LEU A 25 -1.724 9.912 -5.974 1.00 0.00 C ATOM 353 CD2 LEU A 25 -4.148 9.321 -6.105 1.00 0.00 C ATOM 0 H LEU A 25 -4.379 7.192 -3.352 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.621 7.393 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.727 8.860 -3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.993 9.114 -3.426 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.288 10.791 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.852 10.614 -6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.928 10.263 -5.318 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.461 8.931 -6.370 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.273 10.023 -6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.890 8.339 -6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.079 9.253 -5.543 1.00 0.00 H new ATOM 365 N CYS A 26 -1.287 6.478 -2.823 1.00 0.00 N ATOM 366 CA CYS A 26 -0.023 5.904 -2.266 1.00 0.00 C ATOM 367 C CYS A 26 0.228 4.500 -2.822 1.00 0.00 C ATOM 368 O CYS A 26 1.354 4.046 -2.888 1.00 0.00 O ATOM 369 CB CYS A 26 -0.236 5.845 -0.753 1.00 0.00 C ATOM 370 SG CYS A 26 -0.912 7.420 -0.179 1.00 0.00 S ATOM 0 H CYS A 26 -2.056 6.562 -2.158 1.00 0.00 H new ATOM 0 HA CYS A 26 0.844 6.508 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.917 5.032 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.708 5.637 -0.250 1.00 0.00 H new ATOM 375 N ALA A 27 -0.800 3.810 -3.234 1.00 0.00 N ATOM 376 CA ALA A 27 -0.584 2.445 -3.791 1.00 0.00 C ATOM 377 C ALA A 27 -0.508 2.517 -5.310 1.00 0.00 C ATOM 378 O ALA A 27 -0.276 1.537 -5.990 1.00 0.00 O ATOM 379 CB ALA A 27 -1.790 1.619 -3.340 1.00 0.00 C ATOM 0 H ALA A 27 -1.769 4.127 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 27 0.348 1.998 -3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.695 0.601 -3.717 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.832 1.601 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.704 2.066 -3.731 1.00 0.00 H new ATOM 385 N THR A 28 -0.679 3.687 -5.831 1.00 0.00 N ATOM 386 CA THR A 28 -0.603 3.888 -7.298 1.00 0.00 C ATOM 387 C THR A 28 0.760 4.498 -7.628 1.00 0.00 C ATOM 388 O THR A 28 1.263 4.387 -8.729 1.00 0.00 O ATOM 389 CB THR A 28 -1.748 4.862 -7.598 1.00 0.00 C ATOM 390 OG1 THR A 28 -2.905 4.130 -7.976 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.356 5.809 -8.730 1.00 0.00 C ATOM 0 H THR A 28 -0.872 4.532 -5.294 1.00 0.00 H new ATOM 0 HA THR A 28 -0.698 2.975 -7.885 1.00 0.00 H new ATOM 0 HB THR A 28 -1.957 5.447 -6.703 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.528 4.091 -7.221 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.179 6.495 -8.932 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.473 6.378 -8.439 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.136 5.231 -9.628 1.00 0.00 H new ATOM 399 N TYR A 29 1.357 5.133 -6.660 1.00 0.00 N ATOM 400 CA TYR A 29 2.690 5.754 -6.875 1.00 0.00 C ATOM 401 C TYR A 29 3.768 4.761 -6.452 1.00 0.00 C ATOM 402 O TYR A 29 4.868 4.754 -6.969 1.00 0.00 O ATOM 403 CB TYR A 29 2.698 6.980 -5.963 1.00 0.00 C ATOM 404 CG TYR A 29 4.106 7.502 -5.828 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.674 7.669 -4.559 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.844 7.818 -6.972 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.980 8.155 -4.436 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.151 8.304 -6.850 1.00 0.00 C ATOM 409 CZ TYR A 29 6.719 8.473 -5.581 1.00 0.00 C ATOM 410 OH TYR A 29 8.008 8.952 -5.460 1.00 0.00 O ATOM 0 H TYR A 29 0.974 5.249 -5.722 1.00 0.00 H new ATOM 0 HA TYR A 29 2.879 6.026 -7.914 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.050 7.755 -6.373 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.301 6.719 -4.982 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.104 7.423 -3.675 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.406 7.687 -7.950 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.418 8.285 -3.457 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.721 8.549 -7.734 1.00 0.00 H new ATOM 0 HH TYR A 29 8.379 9.122 -6.351 1.00 0.00 H new ATOM 420 N THR A 30 3.445 3.919 -5.515 1.00 0.00 N ATOM 421 CA THR A 30 4.426 2.910 -5.042 1.00 0.00 C ATOM 422 C THR A 30 4.096 1.532 -5.637 1.00 0.00 C ATOM 423 O THR A 30 4.943 0.665 -5.720 1.00 0.00 O ATOM 424 CB THR A 30 4.291 2.928 -3.512 1.00 0.00 C ATOM 425 OG1 THR A 30 5.564 2.705 -2.925 1.00 0.00 O ATOM 426 CG2 THR A 30 3.323 1.845 -3.047 1.00 0.00 C ATOM 0 H THR A 30 2.536 3.887 -5.053 1.00 0.00 H new ATOM 0 HA THR A 30 5.449 3.128 -5.350 1.00 0.00 H new ATOM 0 HB THR A 30 3.904 3.900 -3.205 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.467 2.117 -2.147 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.240 1.873 -1.961 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.342 2.019 -3.490 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.694 0.868 -3.357 1.00 0.00 H new ATOM 434 N GLY A 31 2.874 1.326 -6.064 1.00 0.00 N ATOM 435 CA GLY A 31 2.512 0.007 -6.663 1.00 0.00 C ATOM 436 C GLY A 31 1.580 -0.770 -5.726 1.00 0.00 C ATOM 437 O GLY A 31 0.703 -1.486 -6.168 1.00 0.00 O ATOM 0 H GLY A 31 2.118 2.009 -6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.025 0.160 -7.626 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.415 -0.574 -6.851 1.00 0.00 H new ATOM 441 N CYS A 32 1.764 -0.644 -4.439 1.00 0.00 N ATOM 442 CA CYS A 32 0.890 -1.387 -3.480 1.00 0.00 C ATOM 443 C CYS A 32 -0.569 -1.354 -3.946 1.00 0.00 C ATOM 444 O CYS A 32 -0.963 -0.513 -4.730 1.00 0.00 O ATOM 445 CB CYS A 32 1.037 -0.647 -2.149 1.00 0.00 C ATOM 446 SG CYS A 32 2.755 -0.724 -1.575 1.00 0.00 S ATOM 0 H CYS A 32 2.481 -0.060 -4.009 1.00 0.00 H new ATOM 0 HA CYS A 32 1.175 -2.436 -3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.732 0.393 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.377 -1.090 -1.403 1.00 0.00 H new ATOM 451 N ILE A 33 -1.375 -2.262 -3.463 1.00 0.00 N ATOM 452 CA ILE A 33 -2.809 -2.284 -3.870 1.00 0.00 C ATOM 453 C ILE A 33 -3.705 -2.440 -2.641 1.00 0.00 C ATOM 454 O ILE A 33 -3.352 -3.100 -1.683 1.00 0.00 O ATOM 455 CB ILE A 33 -2.951 -3.499 -4.783 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.379 -4.733 -4.081 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.188 -3.254 -6.086 1.00 0.00 C ATOM 458 CD1 ILE A 33 -2.529 -5.955 -4.989 1.00 0.00 C ATOM 0 H ILE A 33 -1.101 -2.990 -2.803 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.104 -1.362 -4.370 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.005 -3.663 -5.007 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.328 -4.573 -3.841 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.899 -4.902 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.291 -4.123 -6.737 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.595 -2.376 -6.587 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.134 -3.089 -5.865 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.121 -6.833 -4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.584 -6.119 -5.207 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.988 -5.785 -5.920 1.00 0.00 H new ATOM 470 N ILE A 34 -4.859 -1.835 -2.657 1.00 0.00 N ATOM 471 CA ILE A 34 -5.774 -1.945 -1.487 1.00 0.00 C ATOM 472 C ILE A 34 -7.005 -2.785 -1.836 1.00 0.00 C ATOM 473 O ILE A 34 -7.484 -2.775 -2.953 1.00 0.00 O ATOM 474 CB ILE A 34 -6.184 -0.508 -1.186 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.935 0.315 -0.875 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.128 -0.487 0.019 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.774 1.415 -1.923 1.00 0.00 C ATOM 0 H ILE A 34 -5.209 -1.269 -3.430 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.296 -2.432 -0.637 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.696 -0.083 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.015 0.754 0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.055 -0.328 -0.870 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.421 0.541 0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.016 -1.078 -0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.620 -0.908 0.886 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.883 2.002 -1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.675 0.965 -2.911 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.649 2.064 -1.906 1.00 0.00 H new ATOM 489 N ILE A 35 -7.528 -3.502 -0.880 1.00 0.00 N ATOM 490 CA ILE A 35 -8.738 -4.333 -1.144 1.00 0.00 C ATOM 491 C ILE A 35 -9.613 -4.379 0.113 1.00 0.00 C ATOM 492 O ILE A 35 -9.111 -4.343 1.218 1.00 0.00 O ATOM 493 CB ILE A 35 -8.213 -5.734 -1.503 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.894 -6.519 -0.226 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.944 -5.613 -2.350 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.742 -5.843 0.516 1.00 0.00 C ATOM 0 H ILE A 35 -7.170 -3.549 0.074 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.351 -3.929 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.981 -6.261 -2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.775 -6.565 0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.627 -7.546 -0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.578 -6.608 -2.601 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.169 -5.068 -3.267 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.180 -5.076 -1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.516 -6.402 1.424 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.860 -5.820 -0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.027 -4.824 0.779 1.00 0.00 H new ATOM 508 N PRO A 36 -10.896 -4.459 -0.099 1.00 0.00 N ATOM 509 CA PRO A 36 -11.849 -4.514 1.035 1.00 0.00 C ATOM 510 C PRO A 36 -11.768 -5.875 1.731 1.00 0.00 C ATOM 511 O PRO A 36 -12.677 -6.678 1.656 1.00 0.00 O ATOM 512 CB PRO A 36 -13.209 -4.316 0.368 1.00 0.00 C ATOM 513 CG PRO A 36 -13.016 -4.767 -1.046 1.00 0.00 C ATOM 514 CD PRO A 36 -11.574 -4.509 -1.399 1.00 0.00 C ATOM 0 HA PRO A 36 -11.649 -3.769 1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.982 -4.901 0.867 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.521 -3.273 0.410 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.255 -5.826 -1.149 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.680 -4.224 -1.718 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.170 -5.300 -2.030 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.458 -3.574 -1.946 1.00 0.00 H new ATOM 522 N GLY A 37 -10.681 -6.140 2.407 1.00 0.00 N ATOM 523 CA GLY A 37 -10.536 -7.445 3.104 1.00 0.00 C ATOM 524 C GLY A 37 -9.052 -7.807 3.199 1.00 0.00 C ATOM 525 O GLY A 37 -8.269 -7.503 2.320 1.00 0.00 O ATOM 0 H GLY A 37 -9.888 -5.506 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.973 -7.388 4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.077 -8.221 2.563 1.00 0.00 H new ATOM 529 N ALA A 38 -8.666 -8.452 4.261 1.00 0.00 N ATOM 530 CA ALA A 38 -7.234 -8.844 4.431 1.00 0.00 C ATOM 531 C ALA A 38 -6.962 -10.189 3.754 1.00 0.00 C ATOM 532 O ALA A 38 -6.060 -10.914 4.125 1.00 0.00 O ATOM 533 CB ALA A 38 -7.045 -8.968 5.935 1.00 0.00 C ATOM 0 H ALA A 38 -9.282 -8.728 5.026 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.554 -8.120 3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.015 -9.254 6.150 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.262 -8.011 6.409 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.722 -9.728 6.325 1.00 0.00 H new ATOM 539 N THR A 39 -7.742 -10.524 2.772 1.00 0.00 N ATOM 540 CA THR A 39 -7.551 -11.824 2.061 1.00 0.00 C ATOM 541 C THR A 39 -6.499 -11.686 0.959 1.00 0.00 C ATOM 542 O THR A 39 -6.370 -12.530 0.095 1.00 0.00 O ATOM 543 CB THR A 39 -8.932 -12.146 1.490 1.00 0.00 C ATOM 544 OG1 THR A 39 -9.138 -13.551 1.513 1.00 0.00 O ATOM 545 CG2 THR A 39 -9.050 -11.633 0.054 1.00 0.00 C ATOM 0 H THR A 39 -8.512 -9.952 2.424 1.00 0.00 H new ATOM 0 HA THR A 39 -7.188 -12.617 2.715 1.00 0.00 H new ATOM 0 HB THR A 39 -9.689 -11.653 2.100 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.024 -13.758 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.039 -11.871 -0.337 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.904 -10.553 0.040 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.291 -12.109 -0.566 1.00 0.00 H new ATOM 553 N CYS A 40 -5.762 -10.622 0.994 1.00 0.00 N ATOM 554 CA CYS A 40 -4.707 -10.390 -0.037 1.00 0.00 C ATOM 555 C CYS A 40 -4.000 -11.704 -0.388 1.00 0.00 C ATOM 556 O CYS A 40 -4.069 -12.666 0.351 1.00 0.00 O ATOM 557 CB CYS A 40 -3.728 -9.414 0.616 1.00 0.00 C ATOM 558 SG CYS A 40 -4.211 -7.716 0.218 1.00 0.00 S ATOM 0 H CYS A 40 -5.841 -9.889 1.699 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.120 -9.999 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.721 -9.558 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.715 -9.607 0.263 1.00 0.00 H new ATOM 563 N PRO A 41 -3.342 -11.698 -1.515 1.00 0.00 N ATOM 564 CA PRO A 41 -2.616 -12.905 -1.986 1.00 0.00 C ATOM 565 C PRO A 41 -1.379 -13.170 -1.123 1.00 0.00 C ATOM 566 O PRO A 41 -1.266 -12.685 -0.015 1.00 0.00 O ATOM 567 CB PRO A 41 -2.217 -12.546 -3.415 1.00 0.00 C ATOM 568 CG PRO A 41 -2.179 -11.051 -3.438 1.00 0.00 C ATOM 569 CD PRO A 41 -3.210 -10.575 -2.449 1.00 0.00 C ATOM 0 HA PRO A 41 -3.218 -13.812 -1.928 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.247 -12.970 -3.673 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.936 -12.934 -4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.188 -10.685 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.398 -10.674 -4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.887 -9.667 -1.940 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.158 -10.347 -2.937 1.00 0.00 H new ATOM 577 N GLY A 42 -0.454 -13.943 -1.623 1.00 0.00 N ATOM 578 CA GLY A 42 0.772 -14.247 -0.834 1.00 0.00 C ATOM 579 C GLY A 42 1.986 -13.584 -1.488 1.00 0.00 C ATOM 580 O GLY A 42 3.081 -13.618 -0.961 1.00 0.00 O ATOM 0 H GLY A 42 -0.495 -14.377 -2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.656 -13.887 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.921 -15.325 -0.777 1.00 0.00 H new ATOM 584 N ASP A 43 1.806 -12.979 -2.630 1.00 0.00 N ATOM 585 CA ASP A 43 2.955 -12.316 -3.310 1.00 0.00 C ATOM 586 C ASP A 43 3.010 -10.837 -2.924 1.00 0.00 C ATOM 587 O ASP A 43 4.065 -10.240 -2.853 1.00 0.00 O ATOM 588 CB ASP A 43 2.674 -12.469 -4.805 1.00 0.00 C ATOM 589 CG ASP A 43 3.957 -12.880 -5.527 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.985 -12.787 -6.743 1.00 0.00 O ATOM 591 OD2 ASP A 43 4.891 -13.282 -4.851 1.00 0.00 O ATOM 0 H ASP A 43 0.914 -12.915 -3.121 1.00 0.00 H new ATOM 0 HA ASP A 43 3.912 -12.756 -3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.898 -13.218 -4.965 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.300 -11.530 -5.213 1.00 0.00 H new ATOM 596 N TYR A 44 1.878 -10.244 -2.671 1.00 0.00 N ATOM 597 CA TYR A 44 1.857 -8.804 -2.285 1.00 0.00 C ATOM 598 C TYR A 44 1.360 -8.665 -0.844 1.00 0.00 C ATOM 599 O TYR A 44 0.864 -7.631 -0.442 1.00 0.00 O ATOM 600 CB TYR A 44 0.876 -8.134 -3.255 1.00 0.00 C ATOM 601 CG TYR A 44 1.036 -8.718 -4.642 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.096 -9.008 -5.411 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.314 -8.967 -5.153 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.049 -9.548 -6.695 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.461 -9.507 -6.438 1.00 0.00 C ATOM 606 CZ TYR A 44 1.328 -9.797 -7.208 1.00 0.00 C ATOM 607 OH TYR A 44 1.472 -10.330 -8.473 1.00 0.00 O ATOM 0 H TYR A 44 0.964 -10.694 -2.715 1.00 0.00 H new ATOM 0 HA TYR A 44 2.846 -8.348 -2.337 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.147 -8.278 -2.907 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.056 -7.059 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.082 -8.815 -5.014 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.187 -8.743 -4.558 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.825 -9.772 -7.289 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.447 -9.699 -6.834 1.00 0.00 H new ATOM 0 HH TYR A 44 2.425 -10.439 -8.675 1.00 0.00 H new ATOM 617 N ALA A 45 1.487 -9.705 -0.065 1.00 0.00 N ATOM 618 CA ALA A 45 1.017 -9.644 1.349 1.00 0.00 C ATOM 619 C ALA A 45 2.125 -9.108 2.260 1.00 0.00 C ATOM 620 O ALA A 45 2.227 -9.477 3.413 1.00 0.00 O ATOM 621 CB ALA A 45 0.676 -11.089 1.714 1.00 0.00 C ATOM 0 H ALA A 45 1.897 -10.596 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 45 0.163 -8.978 1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.321 -11.130 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.102 -11.459 1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.566 -11.710 1.612 1.00 0.00 H new ATOM 627 N ASN A 46 2.954 -8.238 1.753 1.00 0.00 N ATOM 628 CA ASN A 46 4.051 -7.676 2.593 1.00 0.00 C ATOM 629 C ASN A 46 3.810 -6.186 2.846 1.00 0.00 C ATOM 630 O ASN A 46 4.444 -5.647 3.738 1.00 0.00 O ATOM 631 CB ASN A 46 5.323 -7.883 1.773 1.00 0.00 C ATOM 632 CG ASN A 46 6.190 -8.951 2.440 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.726 -9.817 1.778 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.351 -8.926 3.735 1.00 0.00 N ATOM 635 OXT ASN A 46 2.995 -5.612 2.144 1.00 0.00 O ATOM 0 H ASN A 46 2.920 -7.892 0.794 1.00 0.00 H new ATOM 0 HA ASN A 46 4.114 -8.158 3.569 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.069 -8.187 0.758 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.875 -6.947 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.927 -9.634 4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.901 -8.199 4.291 1.00 0.00 H new TER 642 ASN A 46