USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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+ -166:sc= 1.33 (180deg=1.2) 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= 0.2 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 14 ASN :FLIP amide:sc= -1.13 F(o=-2.1!,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 88:sc= 0.019 USER MOD Single : A 28 THR OG1 : rot 69:sc= 0.91 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 119:sc= 0.573 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= -0.02 K(o=-0.02,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.873 -4.308 9.292 1.00 0.00 N ATOM 2 CA THR A 1 -0.828 -4.783 8.364 1.00 0.00 C ATOM 3 C THR A 1 -1.096 -4.276 6.952 1.00 0.00 C ATOM 4 O THR A 1 -2.198 -4.419 6.424 1.00 0.00 O ATOM 5 CB THR A 1 -0.760 -6.323 8.370 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.452 -6.780 9.693 1.00 0.00 O ATOM 7 CG2 THR A 1 0.295 -6.836 7.398 1.00 0.00 C ATOM 0 H1 THR A 1 -1.559 -4.455 10.273 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.045 -3.295 9.132 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.752 -4.839 9.127 1.00 0.00 H new ATOM 0 HA THR A 1 0.131 -4.389 8.700 1.00 0.00 H new ATOM 0 HB THR A 1 -1.729 -6.709 8.054 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.410 -7.759 9.699 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.317 -7.925 7.427 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.052 -6.505 6.389 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.272 -6.446 7.682 1.00 0.00 H new ATOM 17 N THR A 2 -0.087 -3.670 6.359 1.00 0.00 N ATOM 18 CA THR A 2 -0.188 -3.143 5.016 1.00 0.00 C ATOM 19 C THR A 2 0.632 -4.003 4.060 1.00 0.00 C ATOM 20 O THR A 2 1.823 -4.233 4.280 1.00 0.00 O ATOM 21 CB THR A 2 0.301 -1.683 4.963 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.364 -0.913 5.975 1.00 0.00 O ATOM 23 CG2 THR A 2 0.030 -1.066 3.602 1.00 0.00 C ATOM 0 H THR A 2 0.824 -3.530 6.795 1.00 0.00 H new ATOM 0 HA THR A 2 -1.235 -3.165 4.713 1.00 0.00 H new ATOM 0 HB THR A 2 1.377 -1.678 5.139 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.050 0.015 5.940 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.385 -0.035 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.551 -1.637 2.833 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.041 -1.082 3.402 1.00 0.00 H new ATOM 31 N CYS A 3 -0.017 -4.494 3.020 1.00 0.00 N ATOM 32 CA CYS A 3 0.627 -5.378 2.063 1.00 0.00 C ATOM 33 C CYS A 3 0.468 -4.829 0.652 1.00 0.00 C ATOM 34 O CYS A 3 -0.654 -4.626 0.177 1.00 0.00 O ATOM 35 CB CYS A 3 0.025 -6.778 2.170 1.00 0.00 C ATOM 36 SG CYS A 3 0.152 -7.516 3.831 1.00 0.00 S ATOM 0 H CYS A 3 -0.996 -4.294 2.815 1.00 0.00 H new ATOM 0 HA CYS A 3 1.692 -5.437 2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.026 -6.733 1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.523 -7.432 1.454 1.00 0.00 H new ATOM 41 N CYS A 4 1.589 -4.565 -0.008 1.00 0.00 N ATOM 42 CA CYS A 4 1.574 -3.957 -1.328 1.00 0.00 C ATOM 43 C CYS A 4 1.892 -4.994 -2.405 1.00 0.00 C ATOM 44 O CYS A 4 2.353 -6.087 -2.104 1.00 0.00 O ATOM 45 CB CYS A 4 2.574 -2.796 -1.385 1.00 0.00 C ATOM 46 SG CYS A 4 2.236 -1.436 -0.209 1.00 0.00 S ATOM 0 H CYS A 4 2.522 -4.764 0.353 1.00 0.00 H new ATOM 0 HA CYS A 4 0.574 -3.567 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.573 -3.186 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.581 -2.390 -2.397 1.00 0.00 H new ATOM 51 N PRO A 5 1.580 -4.696 -3.674 1.00 0.00 N ATOM 52 CA PRO A 5 1.918 -5.583 -4.793 1.00 0.00 C ATOM 53 C PRO A 5 3.352 -5.445 -5.340 1.00 0.00 C ATOM 54 O PRO A 5 3.715 -6.171 -6.270 1.00 0.00 O ATOM 55 CB PRO A 5 0.918 -5.153 -5.864 1.00 0.00 C ATOM 56 CG PRO A 5 0.706 -3.703 -5.605 1.00 0.00 C ATOM 57 CD PRO A 5 0.773 -3.540 -4.110 1.00 0.00 C ATOM 0 HA PRO A 5 1.869 -6.626 -4.479 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.310 -5.325 -6.867 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.014 -5.712 -5.786 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.470 -3.102 -6.099 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.258 -3.374 -5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.240 -2.596 -3.830 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.220 -3.551 -3.660 1.00 0.00 H new ATOM 65 N SER A 6 4.183 -4.548 -4.795 1.00 0.00 N ATOM 66 CA SER A 6 5.486 -4.294 -5.404 1.00 0.00 C ATOM 67 C SER A 6 6.366 -3.424 -4.521 1.00 0.00 C ATOM 68 O SER A 6 5.869 -2.561 -3.803 1.00 0.00 O ATOM 69 CB SER A 6 5.302 -3.613 -6.765 1.00 0.00 C ATOM 70 OG SER A 6 6.545 -3.211 -7.317 1.00 0.00 O ATOM 0 H SER A 6 3.982 -4.002 -3.957 1.00 0.00 H new ATOM 0 HA SER A 6 5.981 -5.257 -5.530 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.802 -4.297 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.654 -2.744 -6.653 1.00 0.00 H new ATOM 0 HG SER A 6 6.394 -2.782 -8.185 1.00 0.00 H new ATOM 76 N ILE A 7 7.677 -3.644 -4.607 1.00 0.00 N ATOM 77 CA ILE A 7 8.657 -2.791 -3.942 1.00 0.00 C ATOM 78 C ILE A 7 8.529 -1.359 -4.448 1.00 0.00 C ATOM 79 O ILE A 7 8.666 -0.397 -3.694 1.00 0.00 O ATOM 80 CB ILE A 7 10.102 -3.290 -4.187 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.328 -4.637 -3.500 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.127 -2.270 -3.704 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.285 -4.568 -1.985 1.00 0.00 C ATOM 0 H ILE A 7 8.086 -4.414 -5.136 1.00 0.00 H new ATOM 0 HA ILE A 7 8.456 -2.828 -2.871 1.00 0.00 H new ATOM 0 HB ILE A 7 10.234 -3.418 -5.261 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.570 -5.341 -3.844 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.295 -5.034 -3.809 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.132 -2.649 -3.889 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.988 -1.332 -4.241 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.995 -2.099 -2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.454 -5.562 -1.571 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.061 -3.890 -1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.309 -4.202 -1.665 1.00 0.00 H new ATOM 95 N VAL A 8 8.220 -1.232 -5.729 1.00 0.00 N ATOM 96 CA VAL A 8 8.083 0.077 -6.354 1.00 0.00 C ATOM 97 C VAL A 8 6.808 0.748 -5.868 1.00 0.00 C ATOM 98 O VAL A 8 6.790 1.933 -5.534 1.00 0.00 O ATOM 99 CB VAL A 8 8.051 -0.029 -7.894 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.878 1.340 -8.537 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.314 -0.699 -8.406 1.00 0.00 C ATOM 0 H VAL A 8 8.059 -2.019 -6.358 1.00 0.00 H new ATOM 0 HA VAL A 8 8.951 0.673 -6.072 1.00 0.00 H new ATOM 0 HB VAL A 8 7.193 -0.641 -8.170 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.859 1.233 -9.622 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.942 1.785 -8.200 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.709 1.984 -8.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.275 -0.766 -9.493 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.183 -0.112 -8.109 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.391 -1.701 -7.983 1.00 0.00 H new ATOM 111 N ALA A 9 5.749 -0.039 -5.803 1.00 0.00 N ATOM 112 CA ALA A 9 4.458 0.455 -5.363 1.00 0.00 C ATOM 113 C ALA A 9 4.465 0.736 -3.863 1.00 0.00 C ATOM 114 O ALA A 9 3.926 1.747 -3.413 1.00 0.00 O ATOM 115 CB ALA A 9 3.374 -0.542 -5.722 1.00 0.00 C ATOM 0 H ALA A 9 5.759 -1.028 -6.051 1.00 0.00 H new ATOM 0 HA ALA A 9 4.251 1.395 -5.874 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.407 -0.164 -5.389 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.355 -0.685 -6.802 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.579 -1.495 -5.234 1.00 0.00 H new ATOM 121 N ARG A 10 5.088 -0.150 -3.092 1.00 0.00 N ATOM 122 CA ARG A 10 5.186 0.030 -1.648 1.00 0.00 C ATOM 123 C ARG A 10 6.064 1.238 -1.335 1.00 0.00 C ATOM 124 O ARG A 10 5.897 1.900 -0.307 1.00 0.00 O ATOM 125 CB ARG A 10 5.747 -1.231 -0.973 1.00 0.00 C ATOM 126 CG ARG A 10 7.247 -1.414 -1.147 1.00 0.00 C ATOM 127 CD ARG A 10 7.887 -2.078 0.059 1.00 0.00 C ATOM 128 NE ARG A 10 7.315 -3.388 0.353 1.00 0.00 N ATOM 129 CZ ARG A 10 7.898 -4.290 1.141 1.00 0.00 C ATOM 130 NH1 ARG A 10 9.099 -4.054 1.658 1.00 0.00 N ATOM 131 NH2 ARG A 10 7.278 -5.428 1.409 1.00 0.00 N ATOM 0 H ARG A 10 5.532 -0.999 -3.443 1.00 0.00 H new ATOM 0 HA ARG A 10 4.186 0.205 -1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.518 -1.193 0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.236 -2.105 -1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.437 -2.017 -2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.713 -0.443 -1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.957 -2.185 -0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.770 -1.432 0.929 1.00 0.00 H new ATOM 0 HE ARG A 10 6.418 -3.627 -0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.580 -3.178 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.540 -4.749 2.261 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.356 -5.612 1.013 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.722 -6.121 2.012 1.00 0.00 H new ATOM 145 N SER A 11 7.007 1.514 -2.231 1.00 0.00 N ATOM 146 CA SER A 11 7.817 2.713 -2.149 1.00 0.00 C ATOM 147 C SER A 11 6.931 3.939 -2.321 1.00 0.00 C ATOM 148 O SER A 11 6.929 4.828 -1.474 1.00 0.00 O ATOM 149 CB SER A 11 8.924 2.699 -3.209 1.00 0.00 C ATOM 150 OG SER A 11 9.750 3.848 -3.105 1.00 0.00 O ATOM 0 H SER A 11 7.226 0.914 -3.027 1.00 0.00 H new ATOM 0 HA SER A 11 8.293 2.748 -1.169 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.530 1.801 -3.093 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.479 2.657 -4.203 1.00 0.00 H new ATOM 0 HG SER A 11 10.448 3.812 -3.792 1.00 0.00 H new ATOM 156 N ASN A 12 6.158 3.961 -3.405 1.00 0.00 N ATOM 157 CA ASN A 12 5.221 5.053 -3.666 1.00 0.00 C ATOM 158 C ASN A 12 4.312 5.276 -2.465 1.00 0.00 C ATOM 159 O ASN A 12 4.041 6.408 -2.085 1.00 0.00 O ATOM 160 CB ASN A 12 4.364 4.756 -4.904 1.00 0.00 C ATOM 161 CG ASN A 12 5.163 4.731 -6.196 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.170 5.427 -6.340 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.714 3.930 -7.149 1.00 0.00 N ATOM 0 H ASN A 12 6.162 3.233 -4.119 1.00 0.00 H new ATOM 0 HA ASN A 12 5.806 5.955 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.869 3.794 -4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.580 5.509 -4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.205 3.873 -8.041 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.877 3.369 -6.991 1.00 0.00 H new ATOM 170 N PHE A 13 3.866 4.179 -1.864 1.00 0.00 N ATOM 171 CA PHE A 13 2.987 4.224 -0.700 1.00 0.00 C ATOM 172 C PHE A 13 3.579 5.060 0.429 1.00 0.00 C ATOM 173 O PHE A 13 2.949 6.008 0.902 1.00 0.00 O ATOM 174 CB PHE A 13 2.702 2.802 -0.213 1.00 0.00 C ATOM 175 CG PHE A 13 1.835 2.750 1.011 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.537 3.220 0.967 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.319 2.232 2.201 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.267 3.179 2.090 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.523 2.188 3.328 1.00 0.00 C ATOM 180 CZ PHE A 13 0.226 2.659 3.271 1.00 0.00 C ATOM 0 H PHE A 13 4.103 3.235 -2.169 1.00 0.00 H new ATOM 0 HA PHE A 13 2.055 4.701 -1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.220 2.242 -1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.647 2.303 -0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.146 3.624 0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.331 1.858 2.248 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.279 3.553 2.044 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.913 1.786 4.251 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.402 2.621 4.149 1.00 0.00 H new ATOM 190 N ASN A 14 4.783 4.717 0.859 1.00 0.00 N ATOM 191 CA ASN A 14 5.423 5.454 1.944 1.00 0.00 C ATOM 192 C ASN A 14 5.830 6.848 1.474 1.00 0.00 C ATOM 193 O ASN A 14 5.925 7.779 2.275 1.00 0.00 O ATOM 194 CB ASN A 14 6.629 4.696 2.522 1.00 0.00 C ATOM 195 CG ASN A 14 7.846 4.673 1.613 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.045 3.569 0.914 1.00 0.00 O flip ATOM 197 ND2 ASN A 14 8.629 5.624 1.575 1.00 0.00 N flip ATOM 0 H ASN A 14 5.332 3.945 0.482 1.00 0.00 H new ATOM 0 HA ASN A 14 4.694 5.555 2.748 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.908 5.151 3.472 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.330 3.670 2.736 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.443 6.460 2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.463 5.575 0.990 1.00 0.00 H new ATOM 204 N VAL A 15 6.052 6.984 0.171 1.00 0.00 N ATOM 205 CA VAL A 15 6.321 8.283 -0.431 1.00 0.00 C ATOM 206 C VAL A 15 5.101 9.196 -0.312 1.00 0.00 C ATOM 207 O VAL A 15 5.243 10.386 -0.058 1.00 0.00 O ATOM 208 CB VAL A 15 6.745 8.159 -1.919 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.742 9.515 -2.614 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.122 7.521 -2.031 1.00 0.00 C ATOM 0 H VAL A 15 6.051 6.207 -0.490 1.00 0.00 H new ATOM 0 HA VAL A 15 7.154 8.722 0.118 1.00 0.00 H new ATOM 0 HB VAL A 15 6.015 7.521 -2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.044 9.391 -3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.740 9.942 -2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.441 10.183 -2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.402 7.442 -3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.852 8.137 -1.506 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.099 6.526 -1.586 1.00 0.00 H new ATOM 220 N CYS A 16 3.901 8.631 -0.464 1.00 0.00 N ATOM 221 CA CYS A 16 2.676 9.380 -0.367 1.00 0.00 C ATOM 222 C CYS A 16 2.509 10.011 1.014 1.00 0.00 C ATOM 223 O CYS A 16 1.862 11.043 1.169 1.00 0.00 O ATOM 224 CB CYS A 16 1.517 8.436 -0.643 1.00 0.00 C ATOM 225 SG CYS A 16 1.422 7.803 -2.351 1.00 0.00 S ATOM 0 H CYS A 16 3.766 7.639 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 16 2.699 10.190 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.589 7.588 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.585 8.952 -0.411 1.00 0.00 H new ATOM 230 N ARG A 17 3.112 9.396 2.015 1.00 0.00 N ATOM 231 CA ARG A 17 2.961 9.861 3.386 1.00 0.00 C ATOM 232 C ARG A 17 3.798 11.105 3.652 1.00 0.00 C ATOM 233 O ARG A 17 3.425 11.944 4.470 1.00 0.00 O ATOM 234 CB ARG A 17 3.329 8.754 4.377 1.00 0.00 C ATOM 235 CG ARG A 17 2.320 7.619 4.413 1.00 0.00 C ATOM 236 CD ARG A 17 0.929 8.128 4.761 1.00 0.00 C ATOM 237 NE ARG A 17 0.893 8.777 6.072 1.00 0.00 N ATOM 238 CZ ARG A 17 0.035 9.742 6.411 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.783 10.267 5.507 1.00 0.00 N ATOM 240 NH2 ARG A 17 0.038 10.218 7.648 1.00 0.00 N ATOM 0 H ARG A 17 3.709 8.576 1.908 1.00 0.00 H new ATOM 0 HA ARG A 17 1.913 10.126 3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.308 8.352 4.115 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.417 9.184 5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.295 7.120 3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.632 6.875 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.600 8.834 3.998 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.225 7.296 4.749 1.00 0.00 H new ATOM 0 HE ARG A 17 1.568 8.472 6.773 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.760 9.933 4.543 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.435 11.004 5.776 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.694 9.847 8.336 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.615 10.955 7.912 1.00 0.00 H new ATOM 254 N LEU A 18 4.915 11.232 2.947 1.00 0.00 N ATOM 255 CA LEU A 18 5.837 12.323 3.158 1.00 0.00 C ATOM 256 C LEU A 18 5.209 13.710 2.874 1.00 0.00 C ATOM 257 O LEU A 18 5.402 14.626 3.676 1.00 0.00 O ATOM 258 CB LEU A 18 7.117 12.046 2.347 1.00 0.00 C ATOM 259 CG LEU A 18 7.276 12.738 0.985 1.00 0.00 C ATOM 260 CD1 LEU A 18 7.820 14.153 1.144 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.189 11.921 0.086 1.00 0.00 C ATOM 0 H LEU A 18 5.200 10.580 2.217 1.00 0.00 H new ATOM 0 HA LEU A 18 6.100 12.372 4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.970 12.327 2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.182 10.970 2.184 1.00 0.00 H new ATOM 0 HG LEU A 18 6.291 12.807 0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.921 14.616 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.133 14.740 1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.795 14.116 1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.294 12.421 -0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.169 11.824 0.554 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.760 10.931 -0.065 1.00 0.00 H new ATOM 273 N PRO A 19 4.446 13.912 1.765 1.00 0.00 N ATOM 274 CA PRO A 19 3.804 15.200 1.485 1.00 0.00 C ATOM 275 C PRO A 19 2.538 15.406 2.309 1.00 0.00 C ATOM 276 O PRO A 19 2.186 16.536 2.648 1.00 0.00 O ATOM 277 CB PRO A 19 3.459 15.132 -0.012 1.00 0.00 C ATOM 278 CG PRO A 19 4.032 13.846 -0.508 1.00 0.00 C ATOM 279 CD PRO A 19 4.162 12.958 0.692 1.00 0.00 C ATOM 0 HA PRO A 19 4.457 16.034 1.741 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.380 15.164 -0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.882 15.981 -0.549 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.383 13.394 -1.259 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.001 14.008 -0.980 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.248 12.395 0.881 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.965 12.231 0.573 1.00 0.00 H new ATOM 287 N GLY A 20 1.860 14.314 2.637 1.00 0.00 N ATOM 288 CA GLY A 20 0.650 14.412 3.427 1.00 0.00 C ATOM 289 C GLY A 20 -0.518 13.661 2.821 1.00 0.00 C ATOM 290 O GLY A 20 -1.661 13.852 3.229 1.00 0.00 O ATOM 0 H GLY A 20 2.126 13.366 2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.844 14.024 4.427 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.380 15.462 3.539 1.00 0.00 H new ATOM 294 N THR A 21 -0.239 12.803 1.850 1.00 0.00 N ATOM 295 CA THR A 21 -1.259 11.978 1.249 1.00 0.00 C ATOM 296 C THR A 21 -1.672 10.901 2.222 1.00 0.00 C ATOM 297 O THR A 21 -0.833 10.173 2.760 1.00 0.00 O ATOM 298 CB THR A 21 -0.760 11.289 -0.027 1.00 0.00 C ATOM 299 OG1 THR A 21 -0.046 12.231 -0.842 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.916 10.708 -0.828 1.00 0.00 C ATOM 0 H THR A 21 0.695 12.665 1.464 1.00 0.00 H new ATOM 0 HA THR A 21 -2.095 12.630 0.996 1.00 0.00 H new ATOM 0 HB THR A 21 -0.098 10.475 0.268 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.897 12.245 -0.575 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.530 10.226 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.446 9.974 -0.222 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.601 11.507 -1.110 1.00 0.00 H new ATOM 308 N PRO A 22 -2.962 10.800 2.475 1.00 0.00 N ATOM 309 CA PRO A 22 -3.502 9.748 3.303 1.00 0.00 C ATOM 310 C PRO A 22 -3.136 8.395 2.724 1.00 0.00 C ATOM 311 O PRO A 22 -3.314 8.154 1.530 1.00 0.00 O ATOM 312 CB PRO A 22 -5.020 9.970 3.270 1.00 0.00 C ATOM 313 CG PRO A 22 -5.271 10.978 2.196 1.00 0.00 C ATOM 314 CD PRO A 22 -3.980 11.711 1.969 1.00 0.00 C ATOM 0 HA PRO A 22 -3.112 9.768 4.321 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.545 9.038 3.060 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.382 10.329 4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.603 10.490 1.280 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.060 11.669 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.828 11.933 0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.963 12.663 2.500 1.00 0.00 H new ATOM 322 N GLU A 23 -2.537 7.562 3.552 1.00 0.00 N ATOM 323 CA GLU A 23 -2.275 6.168 3.209 1.00 0.00 C ATOM 324 C GLU A 23 -3.475 5.544 2.486 1.00 0.00 C ATOM 325 O GLU A 23 -3.301 4.782 1.541 1.00 0.00 O ATOM 326 CB GLU A 23 -1.917 5.355 4.468 1.00 0.00 C ATOM 327 CG GLU A 23 -3.044 5.201 5.488 1.00 0.00 C ATOM 328 CD GLU A 23 -3.486 6.512 6.099 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.769 7.038 6.971 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.549 7.031 5.697 1.00 0.00 O ATOM 0 H GLU A 23 -2.216 7.827 4.483 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.422 6.144 2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.591 4.362 4.159 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.068 5.831 4.958 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.899 4.728 5.005 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.716 4.531 6.283 1.00 0.00 H new ATOM 337 N ALA A 24 -4.685 5.903 2.914 1.00 0.00 N ATOM 338 CA ALA A 24 -5.905 5.451 2.248 1.00 0.00 C ATOM 339 C ALA A 24 -5.942 5.901 0.785 1.00 0.00 C ATOM 340 O ALA A 24 -6.238 5.107 -0.113 1.00 0.00 O ATOM 341 CB ALA A 24 -7.125 5.969 2.987 1.00 0.00 C ATOM 0 H ALA A 24 -4.846 6.507 3.720 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.913 4.361 2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.029 5.627 2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.117 5.594 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.107 7.059 2.999 1.00 0.00 H new ATOM 347 N LEU A 25 -5.630 7.175 0.543 1.00 0.00 N ATOM 348 CA LEU A 25 -5.602 7.711 -0.809 1.00 0.00 C ATOM 349 C LEU A 25 -4.557 6.975 -1.645 1.00 0.00 C ATOM 350 O LEU A 25 -4.828 6.554 -2.768 1.00 0.00 O ATOM 351 CB LEU A 25 -5.281 9.208 -0.761 1.00 0.00 C ATOM 352 CG LEU A 25 -5.885 10.055 -1.881 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.693 11.534 -1.585 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.275 9.709 -3.232 1.00 0.00 C ATOM 0 H LEU A 25 -5.394 7.851 1.269 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.579 7.569 -1.271 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.626 9.604 0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.198 9.329 -0.784 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.951 9.834 -1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.128 12.126 -2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.185 11.784 -0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.628 11.754 -1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.727 10.330 -4.005 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.201 9.891 -3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.460 8.658 -3.456 1.00 0.00 H new ATOM 366 N CYS A 26 -3.368 6.799 -1.084 1.00 0.00 N ATOM 367 CA CYS A 26 -2.284 6.155 -1.810 1.00 0.00 C ATOM 368 C CYS A 26 -2.564 4.664 -2.001 1.00 0.00 C ATOM 369 O CYS A 26 -2.106 4.062 -2.969 1.00 0.00 O ATOM 370 CB CYS A 26 -0.943 6.372 -1.100 1.00 0.00 C ATOM 371 SG CYS A 26 0.508 6.000 -2.138 1.00 0.00 S ATOM 0 H CYS A 26 -3.132 7.091 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.221 6.615 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.883 7.408 -0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.910 5.747 -0.208 1.00 0.00 H new ATOM 376 N ALA A 27 -3.349 4.081 -1.098 1.00 0.00 N ATOM 377 CA ALA A 27 -3.761 2.683 -1.221 1.00 0.00 C ATOM 378 C ALA A 27 -4.700 2.501 -2.401 1.00 0.00 C ATOM 379 O ALA A 27 -4.862 1.406 -2.936 1.00 0.00 O ATOM 380 CB ALA A 27 -4.420 2.209 0.067 1.00 0.00 C ATOM 0 H ALA A 27 -3.713 4.555 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.872 2.077 -1.398 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.721 1.167 -0.040 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.713 2.299 0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.298 2.821 0.273 1.00 0.00 H new ATOM 386 N THR A 28 -5.273 3.603 -2.818 1.00 0.00 N ATOM 387 CA THR A 28 -6.228 3.624 -3.913 1.00 0.00 C ATOM 388 C THR A 28 -5.509 3.791 -5.255 1.00 0.00 C ATOM 389 O THR A 28 -6.015 3.393 -6.302 1.00 0.00 O ATOM 390 CB THR A 28 -7.240 4.772 -3.716 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.828 4.687 -2.406 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.339 4.731 -4.764 1.00 0.00 C ATOM 0 H THR A 28 -5.093 4.520 -2.409 1.00 0.00 H new ATOM 0 HA THR A 28 -6.762 2.674 -3.919 1.00 0.00 H new ATOM 0 HB THR A 28 -6.700 5.713 -3.822 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.153 4.903 -1.730 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.034 5.554 -4.595 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.899 4.826 -5.757 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.874 3.784 -4.693 1.00 0.00 H new ATOM 400 N TYR A 29 -4.311 4.361 -5.210 1.00 0.00 N ATOM 401 CA TYR A 29 -3.527 4.600 -6.412 1.00 0.00 C ATOM 402 C TYR A 29 -2.532 3.473 -6.610 1.00 0.00 C ATOM 403 O TYR A 29 -2.416 2.894 -7.691 1.00 0.00 O ATOM 404 CB TYR A 29 -2.786 5.936 -6.289 1.00 0.00 C ATOM 405 CG TYR A 29 -1.625 6.081 -7.250 1.00 0.00 C ATOM 406 CD1 TYR A 29 -1.837 6.204 -8.613 1.00 0.00 C ATOM 407 CD2 TYR A 29 -0.313 6.076 -6.787 1.00 0.00 C ATOM 408 CE1 TYR A 29 -0.778 6.321 -9.494 1.00 0.00 C ATOM 409 CE2 TYR A 29 0.752 6.195 -7.659 1.00 0.00 C ATOM 410 CZ TYR A 29 0.515 6.314 -9.011 1.00 0.00 C ATOM 411 OH TYR A 29 1.574 6.426 -9.885 1.00 0.00 O ATOM 0 H TYR A 29 -3.860 4.667 -4.348 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.194 4.640 -7.273 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.491 6.749 -6.460 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.417 6.044 -5.269 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.847 6.209 -8.994 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.124 5.977 -5.728 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.961 6.417 -10.554 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.764 6.195 -7.283 1.00 0.00 H new ATOM 0 HH TYR A 29 2.416 6.405 -9.383 1.00 0.00 H new ATOM 421 N THR A 30 -1.825 3.183 -5.540 1.00 0.00 N ATOM 422 CA THR A 30 -0.806 2.159 -5.517 1.00 0.00 C ATOM 423 C THR A 30 -1.411 0.754 -5.621 1.00 0.00 C ATOM 424 O THR A 30 -0.788 -0.165 -6.156 1.00 0.00 O ATOM 425 CB THR A 30 0.017 2.306 -4.220 1.00 0.00 C ATOM 426 OG1 THR A 30 0.868 3.456 -4.306 1.00 0.00 O ATOM 427 CG2 THR A 30 0.838 1.070 -3.928 1.00 0.00 C ATOM 0 H THR A 30 -1.945 3.661 -4.647 1.00 0.00 H new ATOM 0 HA THR A 30 -0.157 2.288 -6.383 1.00 0.00 H new ATOM 0 HB THR A 30 -0.685 2.434 -3.396 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.636 4.088 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.401 1.217 -3.007 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.176 0.212 -3.816 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.529 0.890 -4.751 1.00 0.00 H new ATOM 435 N GLY A 31 -2.630 0.595 -5.126 1.00 0.00 N ATOM 436 CA GLY A 31 -3.258 -0.713 -5.128 1.00 0.00 C ATOM 437 C GLY A 31 -2.773 -1.565 -3.975 1.00 0.00 C ATOM 438 O GLY A 31 -2.872 -2.790 -4.005 1.00 0.00 O ATOM 0 H GLY A 31 -3.194 1.344 -4.724 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.340 -0.598 -5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.044 -1.218 -6.070 1.00 0.00 H new ATOM 442 N CYS A 32 -2.237 -0.900 -2.964 1.00 0.00 N ATOM 443 CA CYS A 32 -1.750 -1.567 -1.767 1.00 0.00 C ATOM 444 C CYS A 32 -2.874 -1.650 -0.750 1.00 0.00 C ATOM 445 O CYS A 32 -3.711 -0.750 -0.675 1.00 0.00 O ATOM 446 CB CYS A 32 -0.559 -0.797 -1.196 1.00 0.00 C ATOM 447 SG CYS A 32 0.257 -1.596 0.217 1.00 0.00 S ATOM 0 H CYS A 32 -2.127 0.114 -2.950 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.420 -2.577 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.176 -0.652 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.897 0.193 -0.890 1.00 0.00 H new ATOM 452 N ILE A 33 -2.909 -2.719 0.027 1.00 0.00 N ATOM 453 CA ILE A 33 -4.017 -2.922 0.947 1.00 0.00 C ATOM 454 C ILE A 33 -3.588 -2.795 2.401 1.00 0.00 C ATOM 455 O ILE A 33 -2.546 -3.312 2.810 1.00 0.00 O ATOM 456 CB ILE A 33 -4.714 -4.287 0.737 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.710 -5.439 0.870 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.405 -4.326 -0.620 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.335 -6.813 0.746 1.00 0.00 C ATOM 0 H ILE A 33 -2.197 -3.449 0.041 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.730 -2.129 0.722 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.470 -4.410 1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.942 -5.329 0.104 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.210 -5.363 1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.891 -5.293 -0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.152 -3.534 -0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.667 -4.179 -1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.563 -7.575 0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.083 -6.944 1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.810 -6.910 -0.230 1.00 0.00 H new ATOM 471 N ILE A 34 -4.402 -2.088 3.165 1.00 0.00 N ATOM 472 CA ILE A 34 -4.195 -1.945 4.596 1.00 0.00 C ATOM 473 C ILE A 34 -5.261 -2.739 5.333 1.00 0.00 C ATOM 474 O ILE A 34 -6.422 -2.335 5.395 1.00 0.00 O ATOM 475 CB ILE A 34 -4.262 -0.469 5.035 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.284 0.364 4.208 1.00 0.00 C ATOM 477 CG2 ILE A 34 -3.951 -0.341 6.521 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.430 1.855 4.412 1.00 0.00 C ATOM 0 H ILE A 34 -5.224 -1.598 2.812 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.201 -2.322 4.837 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.272 -0.095 4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.266 0.070 4.462 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.428 0.135 3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.003 0.707 6.815 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.678 -0.915 7.096 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.950 -0.724 6.717 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.703 2.380 3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.437 2.164 4.131 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.256 2.098 5.460 1.00 0.00 H new ATOM 490 N ILE A 35 -4.866 -3.875 5.871 1.00 0.00 N ATOM 491 CA ILE A 35 -5.808 -4.796 6.485 1.00 0.00 C ATOM 492 C ILE A 35 -5.431 -5.088 7.933 1.00 0.00 C ATOM 493 O ILE A 35 -4.255 -5.071 8.294 1.00 0.00 O ATOM 494 CB ILE A 35 -5.879 -6.126 5.705 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.479 -6.727 5.562 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.520 -5.909 4.341 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.451 -8.069 4.871 1.00 0.00 C ATOM 0 H ILE A 35 -3.895 -4.186 5.897 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.785 -4.313 6.460 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.499 -6.829 6.261 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.852 -6.031 5.005 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.037 -6.832 6.553 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.562 -6.857 3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.530 -5.520 4.471 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.927 -5.195 3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.423 -8.425 4.810 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.049 -8.783 5.438 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.861 -7.969 3.866 1.00 0.00 H new ATOM 509 N PRO A 36 -6.431 -5.361 8.783 1.00 0.00 N ATOM 510 CA PRO A 36 -6.204 -5.709 10.184 1.00 0.00 C ATOM 511 C PRO A 36 -5.894 -7.192 10.374 1.00 0.00 C ATOM 512 O PRO A 36 -6.035 -7.730 11.475 1.00 0.00 O ATOM 513 CB PRO A 36 -7.533 -5.345 10.841 1.00 0.00 C ATOM 514 CG PRO A 36 -8.558 -5.558 9.780 1.00 0.00 C ATOM 515 CD PRO A 36 -7.870 -5.318 8.456 1.00 0.00 C ATOM 0 HA PRO A 36 -5.343 -5.191 10.607 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.729 -5.973 11.711 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.532 -4.312 11.187 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.961 -6.570 9.829 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.397 -4.874 9.910 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.135 -6.082 7.725 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.153 -4.356 8.029 1.00 0.00 H new ATOM 523 N GLY A 37 -5.468 -7.849 9.303 1.00 0.00 N ATOM 524 CA GLY A 37 -5.147 -9.253 9.375 1.00 0.00 C ATOM 525 C GLY A 37 -3.903 -9.583 8.584 1.00 0.00 C ATOM 526 O GLY A 37 -3.046 -8.728 8.376 1.00 0.00 O ATOM 0 H GLY A 37 -5.340 -7.428 8.383 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.003 -9.540 10.417 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.985 -9.838 8.996 1.00 0.00 H new ATOM 530 N ALA A 38 -3.821 -10.818 8.122 1.00 0.00 N ATOM 531 CA ALA A 38 -2.642 -11.293 7.409 1.00 0.00 C ATOM 532 C ALA A 38 -3.025 -11.922 6.076 1.00 0.00 C ATOM 533 O ALA A 38 -2.272 -12.718 5.512 1.00 0.00 O ATOM 534 CB ALA A 38 -1.878 -12.292 8.269 1.00 0.00 C ATOM 0 H ALA A 38 -4.558 -11.515 8.227 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.998 -10.438 7.204 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.999 -12.641 7.727 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.566 -11.810 9.196 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.522 -13.140 8.500 1.00 0.00 H new ATOM 540 N THR A 39 -4.186 -11.533 5.565 1.00 0.00 N ATOM 541 CA THR A 39 -4.707 -12.056 4.304 1.00 0.00 C ATOM 542 C THR A 39 -3.997 -11.414 3.107 1.00 0.00 C ATOM 543 O THR A 39 -4.619 -10.795 2.241 1.00 0.00 O ATOM 544 CB THR A 39 -6.206 -11.773 4.203 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.832 -12.049 5.469 1.00 0.00 O ATOM 546 CG2 THR A 39 -6.860 -12.618 3.115 1.00 0.00 C ATOM 0 H THR A 39 -4.794 -10.847 6.011 1.00 0.00 H new ATOM 0 HA THR A 39 -4.527 -13.131 4.286 1.00 0.00 H new ATOM 0 HB THR A 39 -6.337 -10.723 3.941 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.793 -11.866 5.406 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.925 -12.392 3.070 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.400 -12.392 2.153 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.723 -13.675 3.343 1.00 0.00 H new ATOM 554 N CYS A 40 -2.694 -11.549 3.087 1.00 0.00 N ATOM 555 CA CYS A 40 -1.873 -11.001 2.018 1.00 0.00 C ATOM 556 C CYS A 40 -1.283 -12.126 1.173 1.00 0.00 C ATOM 557 O CYS A 40 -0.362 -12.816 1.610 1.00 0.00 O ATOM 558 CB CYS A 40 -0.745 -10.147 2.607 1.00 0.00 C ATOM 559 SG CYS A 40 -1.306 -8.926 3.839 1.00 0.00 S ATOM 0 H CYS A 40 -2.166 -12.041 3.808 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.500 -10.376 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.010 -10.804 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.238 -9.624 1.796 1.00 0.00 H new ATOM 564 N PRO A 41 -1.824 -12.349 -0.038 1.00 0.00 N ATOM 565 CA PRO A 41 -1.305 -13.368 -0.958 1.00 0.00 C ATOM 566 C PRO A 41 0.119 -13.051 -1.413 1.00 0.00 C ATOM 567 O PRO A 41 0.592 -11.931 -1.247 1.00 0.00 O ATOM 568 CB PRO A 41 -2.276 -13.326 -2.140 1.00 0.00 C ATOM 569 CG PRO A 41 -2.928 -11.989 -2.059 1.00 0.00 C ATOM 570 CD PRO A 41 -2.987 -11.640 -0.599 1.00 0.00 C ATOM 0 HA PRO A 41 -1.245 -14.350 -0.489 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.750 -13.452 -3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.011 -14.128 -2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.359 -11.244 -2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.927 -12.016 -2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.919 -10.564 -0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.920 -11.972 -0.143 1.00 0.00 H new ATOM 578 N GLY A 42 0.778 -14.031 -2.024 1.00 0.00 N ATOM 579 CA GLY A 42 2.190 -13.905 -2.352 1.00 0.00 C ATOM 580 C GLY A 42 2.514 -12.723 -3.251 1.00 0.00 C ATOM 581 O GLY A 42 3.595 -12.140 -3.147 1.00 0.00 O ATOM 0 H GLY A 42 0.356 -14.918 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.760 -13.812 -1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.522 -14.821 -2.840 1.00 0.00 H new ATOM 585 N ASP A 43 1.581 -12.340 -4.114 1.00 0.00 N ATOM 586 CA ASP A 43 1.837 -11.267 -5.063 1.00 0.00 C ATOM 587 C ASP A 43 1.604 -9.927 -4.399 1.00 0.00 C ATOM 588 O ASP A 43 2.214 -8.920 -4.758 1.00 0.00 O ATOM 589 CB ASP A 43 0.924 -11.395 -6.284 1.00 0.00 C ATOM 590 CG ASP A 43 1.181 -12.654 -7.080 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.556 -13.691 -6.773 1.00 0.00 O ATOM 592 OD2 ASP A 43 2.000 -12.613 -8.017 1.00 0.00 O ATOM 0 H ASP A 43 0.650 -12.752 -4.176 1.00 0.00 H new ATOM 0 HA ASP A 43 2.874 -11.339 -5.391 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.116 -11.384 -5.957 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.065 -10.528 -6.929 1.00 0.00 H new ATOM 597 N TYR A 44 0.746 -9.940 -3.395 1.00 0.00 N ATOM 598 CA TYR A 44 0.280 -8.718 -2.770 1.00 0.00 C ATOM 599 C TYR A 44 0.785 -8.618 -1.337 1.00 0.00 C ATOM 600 O TYR A 44 0.215 -7.910 -0.519 1.00 0.00 O ATOM 601 CB TYR A 44 -1.248 -8.674 -2.806 1.00 0.00 C ATOM 602 CG TYR A 44 -1.823 -8.876 -4.191 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.181 -8.368 -5.310 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.008 -9.568 -4.377 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.704 -8.539 -6.573 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.541 -9.749 -5.638 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.883 -9.232 -6.733 1.00 0.00 C ATOM 608 OH TYR A 44 -3.407 -9.405 -7.995 1.00 0.00 O ATOM 0 H TYR A 44 0.356 -10.792 -2.993 1.00 0.00 H new ATOM 0 HA TYR A 44 0.674 -7.866 -3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.642 -9.443 -2.142 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.586 -7.713 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.253 -7.828 -5.189 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.525 -9.974 -3.520 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.192 -8.132 -7.433 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.466 -10.291 -5.765 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.241 -9.916 -7.936 1.00 0.00 H new ATOM 618 N ALA A 45 1.861 -9.335 -1.048 1.00 0.00 N ATOM 619 CA ALA A 45 2.507 -9.272 0.256 1.00 0.00 C ATOM 620 C ALA A 45 3.881 -8.635 0.111 1.00 0.00 C ATOM 621 O ALA A 45 4.812 -8.929 0.867 1.00 0.00 O ATOM 622 CB ALA A 45 2.620 -10.663 0.858 1.00 0.00 C ATOM 0 H ALA A 45 2.309 -9.973 -1.706 1.00 0.00 H new ATOM 0 HA ALA A 45 1.903 -8.662 0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.105 -10.600 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.624 -11.091 0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.212 -11.298 0.199 1.00 0.00 H new ATOM 628 N ASN A 46 3.989 -7.754 -0.867 1.00 0.00 N ATOM 629 CA ASN A 46 5.241 -7.098 -1.190 1.00 0.00 C ATOM 630 C ASN A 46 5.089 -5.592 -0.983 1.00 0.00 C ATOM 631 O ASN A 46 5.009 -4.847 -1.980 1.00 0.00 O ATOM 632 CB ASN A 46 5.618 -7.406 -2.642 1.00 0.00 C ATOM 633 CG ASN A 46 7.078 -7.144 -2.950 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.726 -6.316 -2.321 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.605 -7.864 -3.926 1.00 0.00 N ATOM 636 OXT ASN A 46 4.997 -5.168 0.188 1.00 0.00 O ATOM 0 H ASN A 46 3.208 -7.473 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 46 6.033 -7.465 -0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.390 -8.450 -2.856 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.000 -6.803 -3.307 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.585 -7.740 -4.179 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.031 -8.543 -4.426 1.00 0.00 H new TER 643 ASN A 46