USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 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 2 THR OG1 : rot 180:sc= 0.016 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.179 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0368 USER MOD Single : A 28 THR OG1 : rot 101:sc= 1.24 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -54:sc= -1.57! USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -30:sc= 0.00281 USER MOD Single : A 46 ASN : amide:sc= -1.42 K(o=-1.4,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.745 -4.945 3.619 1.00 0.00 N ATOM 2 C THR A 1 -5.423 -4.635 2.816 1.00 0.00 C ATOM 3 O THR A 1 -5.795 -4.590 1.660 1.00 0.00 O ATOM 4 CB THR A 1 -6.200 -6.750 3.934 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.150 -7.280 4.847 1.00 0.00 O ATOM 6 CG2 THR A 1 -4.790 -7.157 4.369 1.00 0.00 C ATOM 16 N THR A 2 -4.248 -4.186 3.166 1.00 0.00 N ATOM 17 CA THR A 2 -3.335 -3.606 2.140 1.00 0.00 C ATOM 18 C THR A 2 -2.521 -4.718 1.476 1.00 0.00 C ATOM 19 O THR A 2 -2.155 -5.691 2.106 1.00 0.00 O ATOM 20 CB THR A 2 -2.419 -2.656 2.912 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.140 -2.078 3.993 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.921 -1.551 1.979 1.00 0.00 C ATOM 0 H THR A 2 -3.881 -4.196 4.118 1.00 0.00 H new ATOM 0 HA THR A 2 -3.877 -3.090 1.348 1.00 0.00 H new ATOM 0 HB THR A 2 -1.565 -3.211 3.300 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.553 -1.470 4.490 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.268 -0.875 2.531 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.367 -1.995 1.152 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.772 -0.994 1.588 1.00 0.00 H new ATOM 30 N CYS A 3 -2.234 -4.585 0.211 1.00 0.00 N ATOM 31 CA CYS A 3 -1.443 -5.640 -0.485 1.00 0.00 C ATOM 32 C CYS A 3 -0.431 -5.002 -1.439 1.00 0.00 C ATOM 33 O CYS A 3 -0.727 -4.734 -2.586 1.00 0.00 O ATOM 34 CB CYS A 3 -2.474 -6.454 -1.265 1.00 0.00 C ATOM 35 SG CYS A 3 -2.677 -8.072 -0.483 1.00 0.00 S ATOM 0 H CYS A 3 -2.512 -3.794 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.875 -6.257 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.428 -5.927 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.151 -6.575 -2.299 1.00 0.00 H new ATOM 40 N CYS A 4 0.763 -4.761 -0.974 1.00 0.00 N ATOM 41 CA CYS A 4 1.792 -4.144 -1.855 1.00 0.00 C ATOM 42 C CYS A 4 2.687 -5.230 -2.459 1.00 0.00 C ATOM 43 O CYS A 4 2.682 -6.363 -2.013 1.00 0.00 O ATOM 44 CB CYS A 4 2.605 -3.228 -0.939 1.00 0.00 C ATOM 45 SG CYS A 4 1.488 -2.188 0.036 1.00 0.00 S ATOM 0 H CYS A 4 1.070 -4.965 -0.023 1.00 0.00 H new ATOM 0 HA CYS A 4 1.349 -3.596 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.232 -3.825 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.272 -2.604 -1.533 1.00 0.00 H new ATOM 50 N PRO A 5 3.425 -4.837 -3.463 1.00 0.00 N ATOM 51 CA PRO A 5 4.343 -5.773 -4.154 1.00 0.00 C ATOM 52 C PRO A 5 5.618 -5.969 -3.338 1.00 0.00 C ATOM 53 O PRO A 5 5.692 -6.811 -2.469 1.00 0.00 O ATOM 54 CB PRO A 5 4.661 -5.059 -5.463 1.00 0.00 C ATOM 55 CG PRO A 5 4.452 -3.603 -5.182 1.00 0.00 C ATOM 56 CD PRO A 5 3.469 -3.491 -4.043 1.00 0.00 C ATOM 0 HA PRO A 5 3.910 -6.763 -4.299 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.686 -5.255 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.009 -5.402 -6.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.396 -3.125 -4.921 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.071 -3.094 -6.067 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.794 -2.753 -3.309 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.486 -3.178 -4.396 1.00 0.00 H new ATOM 64 N SER A 6 6.622 -5.190 -3.617 1.00 0.00 N ATOM 65 CA SER A 6 7.901 -5.320 -2.861 1.00 0.00 C ATOM 66 C SER A 6 7.748 -4.706 -1.467 1.00 0.00 C ATOM 67 O SER A 6 7.081 -3.706 -1.291 1.00 0.00 O ATOM 68 CB SER A 6 8.928 -4.539 -3.684 1.00 0.00 C ATOM 69 OG SER A 6 10.227 -5.086 -3.472 1.00 0.00 O ATOM 0 H SER A 6 6.615 -4.467 -4.336 1.00 0.00 H new ATOM 0 HA SER A 6 8.199 -6.359 -2.721 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.671 -4.585 -4.742 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.914 -3.487 -3.398 1.00 0.00 H new ATOM 0 HG SER A 6 10.883 -4.586 -4.001 1.00 0.00 H new ATOM 75 N ILE A 7 8.359 -5.295 -0.474 1.00 0.00 N ATOM 76 CA ILE A 7 8.241 -4.741 0.906 1.00 0.00 C ATOM 77 C ILE A 7 8.369 -3.216 0.876 1.00 0.00 C ATOM 78 O ILE A 7 7.529 -2.503 1.390 1.00 0.00 O ATOM 79 CB ILE A 7 9.399 -5.361 1.686 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.119 -6.848 1.912 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.539 -4.658 3.037 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.437 -7.625 1.890 1.00 0.00 C ATOM 0 H ILE A 7 8.933 -6.134 -0.558 1.00 0.00 H new ATOM 0 HA ILE A 7 7.277 -4.970 1.360 1.00 0.00 H new ATOM 0 HB ILE A 7 10.323 -5.245 1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.615 -6.993 2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.450 -7.225 1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.365 -5.100 3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.736 -3.598 2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.616 -4.774 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.238 -8.684 2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.923 -7.490 0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.091 -7.255 2.680 1.00 0.00 H new ATOM 94 N VAL A 8 9.414 -2.710 0.279 1.00 0.00 N ATOM 95 CA VAL A 8 9.593 -1.232 0.216 1.00 0.00 C ATOM 96 C VAL A 8 8.262 -0.558 -0.125 1.00 0.00 C ATOM 97 O VAL A 8 7.801 0.321 0.577 1.00 0.00 O ATOM 98 CB VAL A 8 10.611 -1.001 -0.900 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.596 0.473 -1.306 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.008 -1.376 -0.401 1.00 0.00 C ATOM 0 H VAL A 8 10.151 -3.256 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 8 9.930 -0.815 1.165 1.00 0.00 H new ATOM 0 HB VAL A 8 10.353 -1.619 -1.760 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.322 0.639 -2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.601 0.743 -1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.854 1.090 -0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.735 -1.212 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.265 -0.758 0.459 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.021 -2.426 -0.110 1.00 0.00 H new ATOM 110 N ALA A 9 7.640 -0.966 -1.196 1.00 0.00 N ATOM 111 CA ALA A 9 6.337 -0.353 -1.582 1.00 0.00 C ATOM 112 C ALA A 9 5.410 -0.287 -0.366 1.00 0.00 C ATOM 113 O ALA A 9 4.710 0.684 -0.158 1.00 0.00 O ATOM 114 CB ALA A 9 5.759 -1.286 -2.646 1.00 0.00 C ATOM 0 H ALA A 9 7.977 -1.698 -1.821 1.00 0.00 H new ATOM 0 HA ALA A 9 6.451 0.665 -1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.796 -0.902 -2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.444 -1.341 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.625 -2.282 -2.223 1.00 0.00 H new ATOM 120 N ARG A 10 5.403 -1.314 0.440 1.00 0.00 N ATOM 121 CA ARG A 10 4.524 -1.311 1.644 1.00 0.00 C ATOM 122 C ARG A 10 4.950 -0.196 2.603 1.00 0.00 C ATOM 123 O ARG A 10 4.141 0.589 3.054 1.00 0.00 O ATOM 124 CB ARG A 10 4.733 -2.683 2.285 1.00 0.00 C ATOM 125 CG ARG A 10 3.620 -2.949 3.300 1.00 0.00 C ATOM 126 CD ARG A 10 4.020 -4.120 4.200 1.00 0.00 C ATOM 127 NE ARG A 10 3.062 -5.208 3.866 1.00 0.00 N ATOM 128 CZ ARG A 10 3.039 -6.299 4.583 1.00 0.00 C ATOM 129 NH1 ARG A 10 4.027 -6.567 5.391 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.029 -7.119 4.491 1.00 0.00 N ATOM 0 H ARG A 10 5.968 -2.154 0.317 1.00 0.00 H new ATOM 0 HA ARG A 10 3.478 -1.133 1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.733 -3.458 1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.705 -2.722 2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.442 -2.058 3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.688 -3.176 2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.048 -4.428 4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.956 -3.848 5.254 1.00 0.00 H new ATOM 0 HE ARG A 10 2.424 -5.102 3.078 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.816 -5.925 5.462 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.011 -7.419 5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.257 -6.908 3.859 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.011 -7.971 5.051 1.00 0.00 H new ATOM 144 N SER A 11 6.216 -0.120 2.915 1.00 0.00 N ATOM 145 CA SER A 11 6.691 0.947 3.842 1.00 0.00 C ATOM 146 C SER A 11 6.240 2.320 3.336 1.00 0.00 C ATOM 147 O SER A 11 5.669 3.105 4.068 1.00 0.00 O ATOM 148 CB SER A 11 8.215 0.843 3.818 1.00 0.00 C ATOM 149 OG SER A 11 8.590 -0.460 3.389 1.00 0.00 O ATOM 0 H SER A 11 6.940 -0.749 2.569 1.00 0.00 H new ATOM 0 HA SER A 11 6.291 0.829 4.849 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.632 1.594 3.146 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.620 1.043 4.810 1.00 0.00 H new ATOM 0 HG SER A 11 9.567 -0.530 3.371 1.00 0.00 H new ATOM 155 N ASN A 12 6.489 2.614 2.090 1.00 0.00 N ATOM 156 CA ASN A 12 6.071 3.934 1.538 1.00 0.00 C ATOM 157 C ASN A 12 4.592 4.186 1.842 1.00 0.00 C ATOM 158 O ASN A 12 4.194 5.284 2.173 1.00 0.00 O ATOM 159 CB ASN A 12 6.298 3.822 0.030 1.00 0.00 C ATOM 160 CG ASN A 12 7.771 4.083 -0.285 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.284 5.150 -0.010 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.479 3.147 -0.855 1.00 0.00 N ATOM 0 H ASN A 12 6.964 1.998 1.430 1.00 0.00 H new ATOM 0 HA ASN A 12 6.631 4.762 1.973 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.011 2.830 -0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.670 4.540 -0.497 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.463 3.311 -1.070 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.049 2.251 -1.086 1.00 0.00 H new ATOM 169 N PHE A 13 3.776 3.176 1.734 1.00 0.00 N ATOM 170 CA PHE A 13 2.324 3.357 2.019 1.00 0.00 C ATOM 171 C PHE A 13 2.127 3.823 3.464 1.00 0.00 C ATOM 172 O PHE A 13 1.501 4.834 3.724 1.00 0.00 O ATOM 173 CB PHE A 13 1.708 1.975 1.810 1.00 0.00 C ATOM 174 CG PHE A 13 0.216 2.048 2.025 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.587 2.759 1.125 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.364 1.404 3.123 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.971 2.824 1.323 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.749 1.471 3.323 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.551 2.180 2.422 1.00 0.00 C ATOM 0 H PHE A 13 4.051 2.232 1.461 1.00 0.00 H new ATOM 0 HA PHE A 13 1.864 4.109 1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.923 1.618 0.803 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.151 1.260 2.503 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.139 3.257 0.278 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.256 0.855 3.817 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.591 3.371 0.628 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.197 0.976 4.172 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.619 2.230 2.575 1.00 0.00 H new ATOM 189 N ASN A 14 2.667 3.100 4.405 1.00 0.00 N ATOM 190 CA ASN A 14 2.520 3.507 5.830 1.00 0.00 C ATOM 191 C ASN A 14 3.197 4.859 6.038 1.00 0.00 C ATOM 192 O ASN A 14 2.857 5.612 6.929 1.00 0.00 O ATOM 193 CB ASN A 14 3.227 2.413 6.632 1.00 0.00 C ATOM 194 CG ASN A 14 2.222 1.321 7.001 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.498 1.447 7.969 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.146 0.245 6.266 1.00 0.00 N ATOM 0 H ASN A 14 3.203 2.246 4.249 1.00 0.00 H new ATOM 0 HA ASN A 14 1.480 3.613 6.137 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.043 1.988 6.047 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.668 2.836 7.534 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.479 -0.489 6.504 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.753 0.139 5.453 1.00 0.00 H new ATOM 203 N VAL A 15 4.150 5.171 5.207 1.00 0.00 N ATOM 204 CA VAL A 15 4.857 6.475 5.326 1.00 0.00 C ATOM 205 C VAL A 15 3.980 7.579 4.723 1.00 0.00 C ATOM 206 O VAL A 15 3.732 8.599 5.335 1.00 0.00 O ATOM 207 CB VAL A 15 6.166 6.268 4.539 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.232 7.185 3.311 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.356 6.566 5.453 1.00 0.00 C ATOM 0 H VAL A 15 4.472 4.574 4.445 1.00 0.00 H new ATOM 0 HA VAL A 15 5.063 6.778 6.352 1.00 0.00 H new ATOM 0 HB VAL A 15 6.198 5.234 4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.168 7.014 2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.393 6.968 2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.182 8.226 3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.284 6.421 4.901 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.298 7.597 5.801 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.334 5.892 6.310 1.00 0.00 H new ATOM 219 N CYS A 16 3.507 7.373 3.523 1.00 0.00 N ATOM 220 CA CYS A 16 2.642 8.398 2.873 1.00 0.00 C ATOM 221 C CYS A 16 1.496 8.790 3.809 1.00 0.00 C ATOM 222 O CYS A 16 0.901 9.841 3.672 1.00 0.00 O ATOM 223 CB CYS A 16 2.101 7.720 1.615 1.00 0.00 C ATOM 224 SG CYS A 16 0.999 8.860 0.742 1.00 0.00 S ATOM 0 H CYS A 16 3.683 6.538 2.965 1.00 0.00 H new ATOM 0 HA CYS A 16 3.187 9.312 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.925 7.424 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.563 6.810 1.882 1.00 0.00 H new ATOM 229 N ARG A 17 1.181 7.953 4.761 1.00 0.00 N ATOM 230 CA ARG A 17 0.074 8.282 5.708 1.00 0.00 C ATOM 231 C ARG A 17 0.622 9.054 6.914 1.00 0.00 C ATOM 232 O ARG A 17 -0.064 9.260 7.896 1.00 0.00 O ATOM 233 CB ARG A 17 -0.486 6.926 6.147 1.00 0.00 C ATOM 234 CG ARG A 17 -1.960 6.827 5.747 1.00 0.00 C ATOM 235 CD ARG A 17 -2.158 5.623 4.822 1.00 0.00 C ATOM 236 NE ARG A 17 -2.533 4.499 5.727 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.634 4.561 6.427 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.503 5.506 6.196 1.00 0.00 N ATOM 239 NH2 ARG A 17 -3.866 3.676 7.359 1.00 0.00 N ATOM 0 H ARG A 17 1.641 7.057 4.924 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.690 8.910 5.250 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.082 6.119 5.684 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.383 6.810 7.226 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.583 6.723 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.273 7.741 5.243 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.939 5.815 4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.247 5.397 4.268 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.929 3.680 5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.323 6.197 5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.362 5.553 6.743 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.187 2.936 7.540 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.726 3.724 7.906 1.00 0.00 H new ATOM 253 N LEU A 18 1.857 9.477 6.850 1.00 0.00 N ATOM 254 CA LEU A 18 2.453 10.229 7.993 1.00 0.00 C ATOM 255 C LEU A 18 2.090 11.723 7.938 1.00 0.00 C ATOM 256 O LEU A 18 1.793 12.315 8.955 1.00 0.00 O ATOM 257 CB LEU A 18 3.964 10.045 7.845 1.00 0.00 C ATOM 258 CG LEU A 18 4.682 10.837 8.939 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.064 9.896 10.083 1.00 0.00 C ATOM 260 CD2 LEU A 18 5.947 11.476 8.361 1.00 0.00 C ATOM 0 H LEU A 18 2.479 9.334 6.055 1.00 0.00 H new ATOM 0 HA LEU A 18 2.078 9.860 8.948 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.222 8.988 7.917 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.288 10.386 6.862 1.00 0.00 H new ATOM 0 HG LEU A 18 4.020 11.617 9.315 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.576 10.460 10.863 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.164 9.441 10.496 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.725 9.115 9.707 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.458 12.040 9.141 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.609 10.696 7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.676 12.147 7.546 1.00 0.00 H new ATOM 272 N PRO A 19 2.139 12.296 6.758 1.00 0.00 N ATOM 273 CA PRO A 19 1.823 13.738 6.613 1.00 0.00 C ATOM 274 C PRO A 19 0.316 13.986 6.744 1.00 0.00 C ATOM 275 O PRO A 19 -0.201 14.135 7.833 1.00 0.00 O ATOM 276 CB PRO A 19 2.324 14.080 5.214 1.00 0.00 C ATOM 277 CG PRO A 19 2.307 12.786 4.463 1.00 0.00 C ATOM 278 CD PRO A 19 2.481 11.676 5.470 1.00 0.00 C ATOM 0 HA PRO A 19 2.287 14.353 7.384 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.683 14.821 4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.328 14.502 5.248 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.368 12.669 3.922 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.107 12.761 3.723 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.827 10.832 5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.503 11.296 5.470 1.00 0.00 H new ATOM 286 N GLY A 20 -0.394 14.037 5.650 1.00 0.00 N ATOM 287 CA GLY A 20 -1.862 14.283 5.735 1.00 0.00 C ATOM 288 C GLY A 20 -2.536 13.836 4.438 1.00 0.00 C ATOM 289 O GLY A 20 -3.510 14.417 4.002 1.00 0.00 O ATOM 0 H GLY A 20 -0.024 13.920 4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.283 13.739 6.581 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.053 15.342 5.909 1.00 0.00 H new ATOM 293 N THR A 21 -2.029 12.806 3.818 1.00 0.00 N ATOM 294 CA THR A 21 -2.645 12.324 2.548 1.00 0.00 C ATOM 295 C THR A 21 -3.394 11.011 2.792 1.00 0.00 C ATOM 296 O THR A 21 -2.942 10.170 3.544 1.00 0.00 O ATOM 297 CB THR A 21 -1.470 12.100 1.595 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.328 12.790 2.084 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.828 12.628 0.205 1.00 0.00 C ATOM 0 H THR A 21 -1.216 12.278 4.135 1.00 0.00 H new ATOM 0 HA THR A 21 -3.367 13.034 2.144 1.00 0.00 H new ATOM 0 HB THR A 21 -1.253 11.034 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.427 12.646 1.475 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.989 12.467 -0.472 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.704 12.099 -0.171 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.046 13.694 0.266 1.00 0.00 H new ATOM 307 N PRO A 22 -4.519 10.880 2.142 1.00 0.00 N ATOM 308 CA PRO A 22 -5.344 9.654 2.286 1.00 0.00 C ATOM 309 C PRO A 22 -4.660 8.470 1.600 1.00 0.00 C ATOM 310 O PRO A 22 -4.146 8.587 0.504 1.00 0.00 O ATOM 311 CB PRO A 22 -6.650 10.019 1.582 1.00 0.00 C ATOM 312 CG PRO A 22 -6.276 11.092 0.612 1.00 0.00 C ATOM 313 CD PRO A 22 -5.124 11.848 1.221 1.00 0.00 C ATOM 0 HA PRO A 22 -5.497 9.354 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.078 9.156 1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.397 10.372 2.293 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.992 10.663 -0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.120 11.757 0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.414 12.175 0.461 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.464 12.741 1.746 1.00 0.00 H new ATOM 321 N GLU A 23 -4.644 7.331 2.237 1.00 0.00 N ATOM 322 CA GLU A 23 -3.988 6.140 1.623 1.00 0.00 C ATOM 323 C GLU A 23 -4.338 6.052 0.134 1.00 0.00 C ATOM 324 O GLU A 23 -3.550 5.597 -0.672 1.00 0.00 O ATOM 325 CB GLU A 23 -4.546 4.938 2.395 1.00 0.00 C ATOM 326 CG GLU A 23 -5.921 4.550 1.843 1.00 0.00 C ATOM 327 CD GLU A 23 -6.665 3.701 2.874 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.616 4.047 4.044 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.271 2.720 2.477 1.00 0.00 O ATOM 0 H GLU A 23 -5.057 7.173 3.156 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.901 6.185 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.861 4.094 2.313 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.626 5.182 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.497 5.446 1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.807 3.994 0.913 1.00 0.00 H new ATOM 336 N ALA A 24 -5.511 6.486 -0.239 1.00 0.00 N ATOM 337 CA ALA A 24 -5.904 6.429 -1.676 1.00 0.00 C ATOM 338 C ALA A 24 -4.775 6.981 -2.548 1.00 0.00 C ATOM 339 O ALA A 24 -4.242 6.297 -3.399 1.00 0.00 O ATOM 340 CB ALA A 24 -7.148 7.311 -1.785 1.00 0.00 C ATOM 0 H ALA A 24 -6.214 6.877 0.388 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.100 5.411 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.498 7.320 -2.817 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.932 6.916 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.902 8.327 -1.477 1.00 0.00 H new ATOM 346 N LEU A 25 -4.401 8.214 -2.340 1.00 0.00 N ATOM 347 CA LEU A 25 -3.303 8.809 -3.154 1.00 0.00 C ATOM 348 C LEU A 25 -2.003 8.033 -2.924 1.00 0.00 C ATOM 349 O LEU A 25 -1.145 7.965 -3.783 1.00 0.00 O ATOM 350 CB LEU A 25 -3.167 10.245 -2.647 1.00 0.00 C ATOM 351 CG LEU A 25 -2.807 11.170 -3.810 1.00 0.00 C ATOM 352 CD1 LEU A 25 -2.671 12.605 -3.300 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.479 10.720 -4.425 1.00 0.00 C ATOM 0 H LEU A 25 -4.809 8.835 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.512 8.774 -4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.101 10.569 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.398 10.298 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.592 11.127 -4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.414 13.263 -4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.616 12.926 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.886 12.650 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.221 11.378 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.695 10.764 -3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.575 9.697 -4.790 1.00 0.00 H new ATOM 365 N CYS A 26 -1.850 7.447 -1.767 1.00 0.00 N ATOM 366 CA CYS A 26 -0.607 6.678 -1.477 1.00 0.00 C ATOM 367 C CYS A 26 -0.610 5.351 -2.242 1.00 0.00 C ATOM 368 O CYS A 26 0.340 5.012 -2.918 1.00 0.00 O ATOM 369 CB CYS A 26 -0.642 6.425 0.029 1.00 0.00 C ATOM 370 SG CYS A 26 -0.822 8.003 0.899 1.00 0.00 S ATOM 0 H CYS A 26 -2.533 7.468 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 26 0.290 7.217 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.471 5.763 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.273 5.924 0.346 1.00 0.00 H new ATOM 375 N ALA A 27 -1.669 4.596 -2.138 1.00 0.00 N ATOM 376 CA ALA A 27 -1.727 3.291 -2.856 1.00 0.00 C ATOM 377 C ALA A 27 -1.508 3.499 -4.357 1.00 0.00 C ATOM 378 O ALA A 27 -0.794 2.755 -4.999 1.00 0.00 O ATOM 379 CB ALA A 27 -3.135 2.758 -2.590 1.00 0.00 C ATOM 0 H ALA A 27 -2.496 4.826 -1.587 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.956 2.599 -2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.260 1.796 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.280 2.634 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.870 3.464 -2.977 1.00 0.00 H new ATOM 385 N THR A 28 -2.121 4.502 -4.922 1.00 0.00 N ATOM 386 CA THR A 28 -1.951 4.754 -6.381 1.00 0.00 C ATOM 387 C THR A 28 -0.499 5.123 -6.696 1.00 0.00 C ATOM 388 O THR A 28 -0.008 4.878 -7.781 1.00 0.00 O ATOM 389 CB THR A 28 -2.884 5.927 -6.690 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.092 5.774 -5.958 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.191 5.957 -8.189 1.00 0.00 C ATOM 0 H THR A 28 -2.733 5.158 -4.437 1.00 0.00 H new ATOM 0 HA THR A 28 -2.187 3.875 -6.980 1.00 0.00 H new ATOM 0 HB THR A 28 -2.402 6.861 -6.403 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.069 6.349 -5.165 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.856 6.793 -8.408 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.263 6.075 -8.748 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.674 5.024 -8.480 1.00 0.00 H new ATOM 399 N TYR A 29 0.193 5.713 -5.761 1.00 0.00 N ATOM 400 CA TYR A 29 1.612 6.097 -6.016 1.00 0.00 C ATOM 401 C TYR A 29 2.566 5.043 -5.444 1.00 0.00 C ATOM 402 O TYR A 29 3.619 4.785 -5.992 1.00 0.00 O ATOM 403 CB TYR A 29 1.796 7.434 -5.299 1.00 0.00 C ATOM 404 CG TYR A 29 2.636 8.351 -6.155 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.028 8.200 -6.185 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.023 9.351 -6.920 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.807 9.049 -6.980 1.00 0.00 C ATOM 408 CE2 TYR A 29 2.803 10.200 -7.715 1.00 0.00 C ATOM 409 CZ TYR A 29 4.194 10.049 -7.745 1.00 0.00 C ATOM 410 OH TYR A 29 4.962 10.884 -8.530 1.00 0.00 O ATOM 0 H TYR A 29 -0.161 5.946 -4.833 1.00 0.00 H new ATOM 0 HA TYR A 29 1.831 6.171 -7.081 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.826 7.890 -5.102 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.277 7.278 -4.333 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.500 7.429 -5.595 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.950 9.467 -6.897 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.880 8.933 -7.003 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.331 10.972 -8.305 1.00 0.00 H new ATOM 0 HH TYR A 29 4.381 11.520 -8.997 1.00 0.00 H new ATOM 420 N THR A 30 2.208 4.434 -4.346 1.00 0.00 N ATOM 421 CA THR A 30 3.101 3.400 -3.745 1.00 0.00 C ATOM 422 C THR A 30 2.981 2.085 -4.519 1.00 0.00 C ATOM 423 O THR A 30 3.729 1.152 -4.297 1.00 0.00 O ATOM 424 CB THR A 30 2.604 3.230 -2.309 1.00 0.00 C ATOM 425 OG1 THR A 30 1.229 2.874 -2.323 1.00 0.00 O ATOM 426 CG2 THR A 30 2.786 4.544 -1.546 1.00 0.00 C ATOM 0 H THR A 30 1.339 4.606 -3.840 1.00 0.00 H new ATOM 0 HA THR A 30 4.151 3.691 -3.777 1.00 0.00 H new ATOM 0 HB THR A 30 3.177 2.444 -1.817 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.726 3.531 -2.848 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.432 4.422 -0.522 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.842 4.815 -1.535 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.214 5.332 -2.037 1.00 0.00 H new ATOM 434 N GLY A 31 2.049 2.004 -5.429 1.00 0.00 N ATOM 435 CA GLY A 31 1.884 0.751 -6.220 1.00 0.00 C ATOM 436 C GLY A 31 1.315 -0.356 -5.332 1.00 0.00 C ATOM 437 O GLY A 31 1.746 -1.491 -5.388 1.00 0.00 O ATOM 0 H GLY A 31 1.394 2.752 -5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.219 0.929 -7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.845 0.441 -6.631 1.00 0.00 H new ATOM 441 N CYS A 32 0.347 -0.042 -4.515 1.00 0.00 N ATOM 442 CA CYS A 32 -0.249 -1.086 -3.633 1.00 0.00 C ATOM 443 C CYS A 32 -1.770 -1.111 -3.802 1.00 0.00 C ATOM 444 O CYS A 32 -2.348 -0.245 -4.430 1.00 0.00 O ATOM 445 CB CYS A 32 0.128 -0.675 -2.209 1.00 0.00 C ATOM 446 SG CYS A 32 -0.190 -2.056 -1.083 1.00 0.00 S ATOM 0 H CYS A 32 -0.056 0.890 -4.420 1.00 0.00 H new ATOM 0 HA CYS A 32 0.115 -2.085 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.180 -0.391 -2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.450 0.198 -1.905 1.00 0.00 H new ATOM 451 N ILE A 33 -2.426 -2.096 -3.251 1.00 0.00 N ATOM 452 CA ILE A 33 -3.910 -2.169 -3.390 1.00 0.00 C ATOM 453 C ILE A 33 -4.548 -2.632 -2.077 1.00 0.00 C ATOM 454 O ILE A 33 -3.918 -3.267 -1.256 1.00 0.00 O ATOM 455 CB ILE A 33 -4.154 -3.196 -4.495 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.609 -4.557 -4.055 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.440 -2.750 -5.772 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.694 -5.623 -4.223 1.00 0.00 C ATOM 0 H ILE A 33 -2.001 -2.851 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.348 -1.200 -3.628 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.224 -3.277 -4.686 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.733 -4.818 -4.649 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.287 -4.512 -3.015 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.614 -3.482 -6.561 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.827 -1.780 -6.085 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.370 -2.669 -5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.304 -6.591 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.557 -5.363 -3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.994 -5.675 -5.269 1.00 0.00 H new ATOM 470 N ILE A 34 -5.799 -2.316 -1.877 1.00 0.00 N ATOM 471 CA ILE A 34 -6.489 -2.733 -0.623 1.00 0.00 C ATOM 472 C ILE A 34 -7.546 -3.798 -0.933 1.00 0.00 C ATOM 473 O ILE A 34 -8.390 -3.616 -1.788 1.00 0.00 O ATOM 474 CB ILE A 34 -7.143 -1.454 -0.104 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.062 -0.397 0.135 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.872 -1.745 1.209 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.600 0.983 -0.249 1.00 0.00 C ATOM 0 H ILE A 34 -6.375 -1.785 -2.531 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.809 -3.171 0.107 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.860 -1.087 -0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.759 -0.402 1.182 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.175 -0.630 -0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.338 -0.831 1.577 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.639 -2.500 1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.159 -2.112 1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.829 1.734 -0.078 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.881 0.984 -1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.474 1.215 0.360 1.00 0.00 H new ATOM 489 N ILE A 35 -7.505 -4.912 -0.249 1.00 0.00 N ATOM 490 CA ILE A 35 -8.507 -5.985 -0.514 1.00 0.00 C ATOM 491 C ILE A 35 -9.334 -6.272 0.743 1.00 0.00 C ATOM 492 O ILE A 35 -8.815 -6.278 1.841 1.00 0.00 O ATOM 493 CB ILE A 35 -7.682 -7.213 -0.901 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.536 -7.393 0.097 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.111 -7.024 -2.306 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.302 -8.884 0.344 1.00 0.00 C ATOM 0 H ILE A 35 -6.823 -5.124 0.479 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.211 -5.701 -1.296 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.319 -8.097 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.628 -6.931 -0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.775 -6.891 1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.523 -7.900 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.928 -6.898 -3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.474 -6.140 -2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.486 -9.011 1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.209 -9.332 0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.044 -9.372 -0.596 1.00 0.00 H new ATOM 508 N PRO A 36 -10.603 -6.501 0.531 1.00 0.00 N ATOM 509 CA PRO A 36 -11.525 -6.795 1.653 1.00 0.00 C ATOM 510 C PRO A 36 -11.366 -8.248 2.112 1.00 0.00 C ATOM 511 O PRO A 36 -12.310 -9.012 2.120 1.00 0.00 O ATOM 512 CB PRO A 36 -12.906 -6.578 1.045 1.00 0.00 C ATOM 513 CG PRO A 36 -12.729 -6.797 -0.426 1.00 0.00 C ATOM 514 CD PRO A 36 -11.289 -6.502 -0.765 1.00 0.00 C ATOM 0 HA PRO A 36 -11.341 -6.173 2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.633 -7.275 1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.273 -5.573 1.252 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.982 -7.823 -0.693 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.396 -6.147 -0.992 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.875 -7.257 -1.433 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.188 -5.541 -1.269 1.00 0.00 H new ATOM 522 N GLY A 37 -10.180 -8.638 2.493 1.00 0.00 N ATOM 523 CA GLY A 37 -9.974 -10.043 2.947 1.00 0.00 C ATOM 524 C GLY A 37 -8.480 -10.312 3.131 1.00 0.00 C ATOM 525 O GLY A 37 -7.643 -9.545 2.701 1.00 0.00 O ATOM 0 H GLY A 37 -9.348 -8.048 2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.502 -10.213 3.885 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.391 -10.736 2.216 1.00 0.00 H new ATOM 529 N ALA A 38 -8.141 -11.398 3.769 1.00 0.00 N ATOM 530 CA ALA A 38 -6.701 -11.719 3.984 1.00 0.00 C ATOM 531 C ALA A 38 -6.155 -12.523 2.801 1.00 0.00 C ATOM 532 O ALA A 38 -5.064 -13.055 2.850 1.00 0.00 O ATOM 533 CB ALA A 38 -6.671 -12.557 5.261 1.00 0.00 C ATOM 0 H ALA A 38 -8.799 -12.078 4.151 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.086 -10.823 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.642 -12.835 5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.082 -11.976 6.087 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.268 -13.458 5.119 1.00 0.00 H new ATOM 539 N THR A 39 -6.904 -12.614 1.736 1.00 0.00 N ATOM 540 CA THR A 39 -6.425 -13.382 0.551 1.00 0.00 C ATOM 541 C THR A 39 -5.840 -12.427 -0.493 1.00 0.00 C ATOM 542 O THR A 39 -6.398 -11.386 -0.778 1.00 0.00 O ATOM 543 CB THR A 39 -7.668 -14.085 0.003 1.00 0.00 C ATOM 544 OG1 THR A 39 -7.317 -14.833 -1.152 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.725 -13.042 -0.364 1.00 0.00 C ATOM 0 H THR A 39 -7.826 -12.190 1.635 1.00 0.00 H new ATOM 0 HA THR A 39 -5.639 -14.092 0.808 1.00 0.00 H new ATOM 0 HB THR A 39 -8.071 -14.756 0.762 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.112 -15.285 -1.503 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.611 -13.543 -0.754 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.994 -12.469 0.523 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.325 -12.370 -1.123 1.00 0.00 H new ATOM 553 N CYS A 40 -4.718 -12.773 -1.063 1.00 0.00 N ATOM 554 CA CYS A 40 -4.095 -11.883 -2.084 1.00 0.00 C ATOM 555 C CYS A 40 -3.261 -12.707 -3.068 1.00 0.00 C ATOM 556 O CYS A 40 -2.648 -13.688 -2.693 1.00 0.00 O ATOM 557 CB CYS A 40 -3.198 -10.937 -1.286 1.00 0.00 C ATOM 558 SG CYS A 40 -3.294 -9.272 -1.986 1.00 0.00 S ATOM 0 H CYS A 40 -4.206 -13.633 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.839 -11.345 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.508 -10.921 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.168 -11.292 -1.308 1.00 0.00 H new ATOM 563 N PRO A 41 -3.263 -12.275 -4.299 1.00 0.00 N ATOM 564 CA PRO A 41 -2.493 -12.975 -5.355 1.00 0.00 C ATOM 565 C PRO A 41 -0.996 -12.698 -5.192 1.00 0.00 C ATOM 566 O PRO A 41 -0.596 -11.814 -4.461 1.00 0.00 O ATOM 567 CB PRO A 41 -3.020 -12.361 -6.649 1.00 0.00 C ATOM 568 CG PRO A 41 -3.536 -11.012 -6.257 1.00 0.00 C ATOM 569 CD PRO A 41 -3.977 -11.104 -4.818 1.00 0.00 C ATOM 0 HA PRO A 41 -2.609 -14.058 -5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.231 -12.280 -7.397 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.809 -12.974 -7.084 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.761 -10.255 -6.374 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.368 -10.718 -6.896 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.719 -10.202 -4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.057 -11.228 -4.739 1.00 0.00 H new ATOM 577 N GLY A 42 -0.166 -13.443 -5.868 1.00 0.00 N ATOM 578 CA GLY A 42 1.302 -13.215 -5.750 1.00 0.00 C ATOM 579 C GLY A 42 1.659 -11.879 -6.403 1.00 0.00 C ATOM 580 O GLY A 42 2.669 -11.278 -6.099 1.00 0.00 O ATOM 0 H GLY A 42 -0.440 -14.199 -6.496 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.598 -13.211 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.848 -14.026 -6.232 1.00 0.00 H new ATOM 584 N ASP A 43 0.836 -11.409 -7.300 1.00 0.00 N ATOM 585 CA ASP A 43 1.125 -10.110 -7.972 1.00 0.00 C ATOM 586 C ASP A 43 1.163 -8.979 -6.942 1.00 0.00 C ATOM 587 O ASP A 43 1.919 -8.037 -7.069 1.00 0.00 O ATOM 588 CB ASP A 43 -0.031 -9.906 -8.951 1.00 0.00 C ATOM 589 CG ASP A 43 0.113 -10.880 -10.122 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.775 -10.526 -11.084 1.00 0.00 O ATOM 591 OD2 ASP A 43 -0.441 -11.963 -10.036 1.00 0.00 O ATOM 0 H ASP A 43 -0.025 -11.869 -7.597 1.00 0.00 H new ATOM 0 HA ASP A 43 2.091 -10.111 -8.477 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.983 -10.068 -8.445 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.035 -8.879 -9.317 1.00 0.00 H new ATOM 596 N TYR A 44 0.352 -9.063 -5.923 1.00 0.00 N ATOM 597 CA TYR A 44 0.343 -7.991 -4.887 1.00 0.00 C ATOM 598 C TYR A 44 0.291 -8.609 -3.489 1.00 0.00 C ATOM 599 O TYR A 44 -0.679 -8.460 -2.772 1.00 0.00 O ATOM 600 CB TYR A 44 -0.929 -7.185 -5.157 1.00 0.00 C ATOM 601 CG TYR A 44 -0.590 -5.940 -5.943 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.552 -5.196 -5.622 1.00 0.00 C ATOM 603 CD2 TYR A 44 -1.421 -5.528 -6.991 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.863 -4.042 -6.350 1.00 0.00 C ATOM 605 CE2 TYR A 44 -1.110 -4.374 -7.719 1.00 0.00 C ATOM 606 CZ TYR A 44 0.032 -3.630 -7.398 1.00 0.00 C ATOM 607 OH TYR A 44 0.339 -2.492 -8.116 1.00 0.00 O ATOM 0 H TYR A 44 -0.304 -9.827 -5.763 1.00 0.00 H new ATOM 0 HA TYR A 44 1.238 -7.370 -4.931 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.644 -7.792 -5.711 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.405 -6.913 -4.215 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.193 -5.513 -4.812 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.303 -6.101 -7.238 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.745 -3.469 -6.103 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.751 -4.057 -8.529 1.00 0.00 H new ATOM 0 HH TYR A 44 0.819 -1.861 -7.540 1.00 0.00 H new ATOM 617 N ALA A 45 1.322 -9.302 -3.092 1.00 0.00 N ATOM 618 CA ALA A 45 1.317 -9.925 -1.738 1.00 0.00 C ATOM 619 C ALA A 45 2.504 -9.425 -0.909 1.00 0.00 C ATOM 620 O ALA A 45 3.553 -10.040 -0.874 1.00 0.00 O ATOM 621 CB ALA A 45 1.441 -11.427 -1.995 1.00 0.00 C ATOM 0 H ALA A 45 2.165 -9.464 -3.644 1.00 0.00 H new ATOM 0 HA ALA A 45 0.416 -9.676 -1.177 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.445 -11.960 -1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.597 -11.764 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.370 -11.629 -2.528 1.00 0.00 H new ATOM 627 N ASN A 46 2.344 -8.318 -0.235 1.00 0.00 N ATOM 628 CA ASN A 46 3.459 -7.782 0.600 1.00 0.00 C ATOM 629 C ASN A 46 3.116 -6.374 1.094 1.00 0.00 C ATOM 630 O ASN A 46 4.030 -5.576 1.227 1.00 0.00 O ATOM 631 CB ASN A 46 4.671 -7.741 -0.329 1.00 0.00 C ATOM 632 CG ASN A 46 5.714 -8.755 0.143 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.670 -9.210 1.269 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.659 -9.128 -0.676 1.00 0.00 N ATOM 635 OXT ASN A 46 1.947 -6.119 1.331 1.00 0.00 O ATOM 0 H ASN A 46 1.489 -7.761 -0.226 1.00 0.00 H new ATOM 0 HA ASN A 46 3.644 -8.395 1.482 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.366 -7.967 -1.351 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.101 -6.739 -0.338 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.361 -9.802 -0.371 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.695 -8.746 -1.621 1.00 0.00 H new TER 642 ASN A 46