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+ 148:sc= 0.752 (180deg=0.441) USER MOD Single : A 1 THR OG1 : rot -150:sc= -1.97! USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.408 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0776 K(o=-0.078,f=-0.97) USER MOD Single : A 14 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 21 THR OG1 : rot 120:sc= 1.14 USER MOD Single : A 28 THR OG1 : rot 72:sc= 0.157 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 77:sc= 0.264 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 :FLIP amide:sc= -3.3! C(o=-3.8!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.454 -2.263 5.929 1.00 0.00 N ATOM 2 CA THR A 1 -5.991 -2.269 6.098 1.00 0.00 C ATOM 3 C THR A 1 -5.299 -2.146 4.742 1.00 0.00 C ATOM 4 O THR A 1 -5.813 -2.620 3.726 1.00 0.00 O ATOM 5 CB THR A 1 -5.551 -3.549 6.839 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.204 -3.589 8.114 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.042 -3.606 7.047 1.00 0.00 C ATOM 0 H1 THR A 1 -7.891 -2.852 6.667 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.809 -1.289 6.008 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.697 -2.644 4.992 1.00 0.00 H new ATOM 0 HA THR A 1 -5.697 -1.410 6.701 1.00 0.00 H new ATOM 0 HB THR A 1 -5.830 -4.406 6.227 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.636 -4.062 8.758 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.782 -4.525 7.572 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.540 -3.587 6.079 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.723 -2.747 7.638 1.00 0.00 H new ATOM 17 N THR A 2 -4.167 -1.458 4.723 1.00 0.00 N ATOM 18 CA THR A 2 -3.395 -1.291 3.510 1.00 0.00 C ATOM 19 C THR A 2 -2.417 -2.452 3.350 1.00 0.00 C ATOM 20 O THR A 2 -1.680 -2.781 4.283 1.00 0.00 O ATOM 21 CB THR A 2 -2.619 0.038 3.548 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.490 1.085 4.001 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.064 0.388 2.174 1.00 0.00 C ATOM 0 H THR A 2 -3.764 -1.005 5.543 1.00 0.00 H new ATOM 0 HA THR A 2 -4.079 -1.277 2.662 1.00 0.00 H new ATOM 0 HB THR A 2 -1.780 -0.070 4.235 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.997 1.932 4.028 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.521 1.331 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.388 -0.401 1.843 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.885 0.484 1.464 1.00 0.00 H new ATOM 31 N CYS A 3 -2.429 -3.084 2.185 1.00 0.00 N ATOM 32 CA CYS A 3 -1.547 -4.212 1.920 1.00 0.00 C ATOM 33 C CYS A 3 -0.818 -4.002 0.602 1.00 0.00 C ATOM 34 O CYS A 3 -1.431 -3.967 -0.463 1.00 0.00 O ATOM 35 CB CYS A 3 -2.343 -5.519 1.864 1.00 0.00 C ATOM 36 SG CYS A 3 -3.755 -5.593 3.023 1.00 0.00 S ATOM 0 H CYS A 3 -3.040 -2.835 1.407 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.821 -4.279 2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.714 -5.661 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.670 -6.350 2.077 1.00 0.00 H new ATOM 41 N CYS A 4 0.485 -3.832 0.667 1.00 0.00 N ATOM 42 CA CYS A 4 1.265 -3.598 -0.534 1.00 0.00 C ATOM 43 C CYS A 4 1.862 -4.909 -1.052 1.00 0.00 C ATOM 44 O CYS A 4 2.050 -5.848 -0.281 1.00 0.00 O ATOM 45 CB CYS A 4 2.348 -2.558 -0.248 1.00 0.00 C ATOM 46 SG CYS A 4 1.693 -0.914 0.214 1.00 0.00 S ATOM 0 H CYS A 4 1.026 -3.851 1.532 1.00 0.00 H new ATOM 0 HA CYS A 4 0.615 -3.207 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.986 -2.924 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.978 -2.452 -1.131 1.00 0.00 H new ATOM 51 N PRO A 5 2.115 -4.998 -2.377 1.00 0.00 N ATOM 52 CA PRO A 5 2.669 -6.199 -3.033 1.00 0.00 C ATOM 53 C PRO A 5 3.868 -6.816 -2.315 1.00 0.00 C ATOM 54 O PRO A 5 3.751 -7.867 -1.686 1.00 0.00 O ATOM 55 CB PRO A 5 3.097 -5.665 -4.398 1.00 0.00 C ATOM 56 CG PRO A 5 2.118 -4.587 -4.685 1.00 0.00 C ATOM 57 CD PRO A 5 1.839 -3.931 -3.360 1.00 0.00 C ATOM 0 HA PRO A 5 1.936 -7.006 -3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.117 -5.282 -4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.067 -6.445 -5.159 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.522 -3.870 -5.400 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.205 -4.992 -5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.479 -3.063 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.808 -3.583 -3.295 1.00 0.00 H new ATOM 65 N SER A 6 5.022 -6.176 -2.429 1.00 0.00 N ATOM 66 CA SER A 6 6.230 -6.684 -1.808 1.00 0.00 C ATOM 67 C SER A 6 7.000 -5.561 -1.115 1.00 0.00 C ATOM 68 O SER A 6 6.520 -4.432 -1.014 1.00 0.00 O ATOM 69 CB SER A 6 7.104 -7.377 -2.859 1.00 0.00 C ATOM 70 OG SER A 6 8.126 -8.152 -2.253 1.00 0.00 O ATOM 0 H SER A 6 5.145 -5.305 -2.946 1.00 0.00 H new ATOM 0 HA SER A 6 5.952 -7.413 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.483 -8.017 -3.486 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.552 -6.629 -3.513 1.00 0.00 H new ATOM 0 HG SER A 6 8.666 -8.583 -2.948 1.00 0.00 H new ATOM 76 N ILE A 7 8.202 -5.890 -0.657 1.00 0.00 N ATOM 77 CA ILE A 7 9.014 -4.996 0.163 1.00 0.00 C ATOM 78 C ILE A 7 9.253 -3.642 -0.514 1.00 0.00 C ATOM 79 O ILE A 7 9.157 -2.592 0.127 1.00 0.00 O ATOM 80 CB ILE A 7 10.377 -5.648 0.488 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.183 -7.010 1.171 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.213 -4.728 1.363 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.481 -7.747 1.444 1.00 0.00 C ATOM 0 H ILE A 7 8.644 -6.790 -0.845 1.00 0.00 H new ATOM 0 HA ILE A 7 8.456 -4.821 1.083 1.00 0.00 H new ATOM 0 HB ILE A 7 10.908 -5.811 -0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.655 -6.862 2.113 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.547 -7.634 0.543 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.169 -5.204 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.387 -3.787 0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.683 -4.532 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.264 -8.700 1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.002 -7.928 0.504 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.111 -7.144 2.098 1.00 0.00 H new ATOM 95 N VAL A 8 9.560 -3.670 -1.806 1.00 0.00 N ATOM 96 CA VAL A 8 9.855 -2.450 -2.553 1.00 0.00 C ATOM 97 C VAL A 8 8.650 -1.503 -2.578 1.00 0.00 C ATOM 98 O VAL A 8 8.805 -0.286 -2.470 1.00 0.00 O ATOM 99 CB VAL A 8 10.292 -2.774 -3.999 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.671 -1.511 -4.757 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.452 -3.760 -4.001 1.00 0.00 C ATOM 0 H VAL A 8 9.611 -4.525 -2.360 1.00 0.00 H new ATOM 0 HA VAL A 8 10.677 -1.952 -2.039 1.00 0.00 H new ATOM 0 HB VAL A 8 9.443 -3.231 -4.507 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.974 -1.772 -5.771 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.814 -0.839 -4.796 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.498 -1.015 -4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.745 -3.975 -5.029 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.298 -3.328 -3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.145 -4.684 -3.510 1.00 0.00 H new ATOM 111 N ALA A 9 7.457 -2.071 -2.689 1.00 0.00 N ATOM 112 CA ALA A 9 6.236 -1.279 -2.750 1.00 0.00 C ATOM 113 C ALA A 9 6.020 -0.476 -1.467 1.00 0.00 C ATOM 114 O ALA A 9 5.641 0.691 -1.521 1.00 0.00 O ATOM 115 CB ALA A 9 5.048 -2.185 -3.018 1.00 0.00 C ATOM 0 H ALA A 9 7.308 -3.079 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 9 6.335 -0.565 -3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.137 -1.587 -3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.191 -2.701 -3.968 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.962 -2.919 -2.216 1.00 0.00 H new ATOM 121 N ARG A 10 6.273 -1.105 -0.322 1.00 0.00 N ATOM 122 CA ARG A 10 6.101 -0.438 0.970 1.00 0.00 C ATOM 123 C ARG A 10 7.047 0.750 1.107 1.00 0.00 C ATOM 124 O ARG A 10 6.660 1.818 1.593 1.00 0.00 O ATOM 125 CB ARG A 10 6.318 -1.425 2.123 1.00 0.00 C ATOM 126 CG ARG A 10 6.206 -0.790 3.499 1.00 0.00 C ATOM 127 CD ARG A 10 6.172 -1.838 4.599 1.00 0.00 C ATOM 128 NE ARG A 10 4.960 -2.652 4.538 1.00 0.00 N ATOM 129 CZ ARG A 10 4.407 -3.253 5.589 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.972 -3.179 6.789 1.00 0.00 N ATOM 131 NH2 ARG A 10 3.291 -3.946 5.430 1.00 0.00 N ATOM 0 H ARG A 10 6.596 -2.070 -0.260 1.00 0.00 H new ATOM 0 HA ARG A 10 5.078 -0.065 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.587 -2.230 2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.304 -1.878 2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.050 -0.120 3.661 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.303 -0.182 3.547 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.047 -2.482 4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.231 -1.347 5.570 1.00 0.00 H new ATOM 0 HE ARG A 10 4.508 -2.767 3.631 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.840 -2.657 6.913 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.538 -3.644 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.861 -4.016 4.508 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.860 -4.410 6.230 1.00 0.00 H new ATOM 145 N SER A 11 8.285 0.569 0.670 1.00 0.00 N ATOM 146 CA SER A 11 9.265 1.638 0.716 1.00 0.00 C ATOM 147 C SER A 11 8.796 2.836 -0.108 1.00 0.00 C ATOM 148 O SER A 11 8.816 3.973 0.367 1.00 0.00 O ATOM 149 CB SER A 11 10.612 1.129 0.206 1.00 0.00 C ATOM 150 OG SER A 11 11.082 0.064 1.009 1.00 0.00 O ATOM 0 H SER A 11 8.632 -0.308 0.281 1.00 0.00 H new ATOM 0 HA SER A 11 9.380 1.964 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.513 0.795 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.338 1.942 0.210 1.00 0.00 H new ATOM 0 HG SER A 11 11.945 -0.249 0.665 1.00 0.00 H new ATOM 156 N ASN A 12 8.336 2.563 -1.322 1.00 0.00 N ATOM 157 CA ASN A 12 7.906 3.616 -2.241 1.00 0.00 C ATOM 158 C ASN A 12 6.600 4.256 -1.788 1.00 0.00 C ATOM 159 O ASN A 12 6.368 5.444 -2.020 1.00 0.00 O ATOM 160 CB ASN A 12 7.744 3.054 -3.652 1.00 0.00 C ATOM 161 CG ASN A 12 9.067 2.666 -4.273 1.00 0.00 C ATOM 162 OD1 ASN A 12 10.103 3.267 -3.989 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.045 1.662 -5.132 1.00 0.00 N ATOM 0 H ASN A 12 8.250 1.618 -1.697 1.00 0.00 H new ATOM 0 HA ASN A 12 8.678 4.386 -2.243 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.091 2.182 -3.620 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.254 3.796 -4.282 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.907 1.360 -5.586 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.166 1.189 -5.341 1.00 0.00 H new ATOM 170 N PHE A 13 5.752 3.466 -1.144 1.00 0.00 N ATOM 171 CA PHE A 13 4.502 3.970 -0.600 1.00 0.00 C ATOM 172 C PHE A 13 4.786 5.038 0.448 1.00 0.00 C ATOM 173 O PHE A 13 4.165 6.104 0.457 1.00 0.00 O ATOM 174 CB PHE A 13 3.696 2.828 0.020 1.00 0.00 C ATOM 175 CG PHE A 13 2.334 3.240 0.499 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.255 3.249 -0.368 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.132 3.614 1.818 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.001 3.625 0.069 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.880 3.992 2.261 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.189 3.998 1.386 1.00 0.00 C ATOM 0 H PHE A 13 5.909 2.471 -0.986 1.00 0.00 H new ATOM 0 HA PHE A 13 3.918 4.411 -1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.587 2.031 -0.716 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.256 2.413 0.858 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.396 2.958 -1.399 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.963 3.610 2.507 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.832 3.628 -0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.737 4.283 3.291 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.169 4.293 1.730 1.00 0.00 H new ATOM 190 N ASN A 14 5.746 4.746 1.320 1.00 0.00 N ATOM 191 CA ASN A 14 6.146 5.680 2.367 1.00 0.00 C ATOM 192 C ASN A 14 6.724 6.958 1.772 1.00 0.00 C ATOM 193 O ASN A 14 6.481 8.052 2.275 1.00 0.00 O ATOM 194 CB ASN A 14 7.166 5.043 3.313 1.00 0.00 C ATOM 195 CG ASN A 14 6.518 4.226 4.417 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.207 4.751 5.485 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.311 2.940 4.172 1.00 0.00 N ATOM 0 H ASN A 14 6.263 3.867 1.322 1.00 0.00 H new ATOM 0 HA ASN A 14 5.251 5.933 2.935 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.836 4.402 2.739 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.779 5.826 3.759 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.880 2.349 4.882 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.583 2.542 3.273 1.00 0.00 H new ATOM 204 N VAL A 15 7.490 6.810 0.698 1.00 0.00 N ATOM 205 CA VAL A 15 8.062 7.956 0.002 1.00 0.00 C ATOM 206 C VAL A 15 6.961 8.834 -0.593 1.00 0.00 C ATOM 207 O VAL A 15 7.037 10.061 -0.545 1.00 0.00 O ATOM 208 CB VAL A 15 9.028 7.505 -1.120 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.583 8.696 -1.886 1.00 0.00 C ATOM 210 CG2 VAL A 15 10.167 6.676 -0.549 1.00 0.00 C ATOM 0 H VAL A 15 7.730 5.907 0.290 1.00 0.00 H new ATOM 0 HA VAL A 15 8.624 8.535 0.735 1.00 0.00 H new ATOM 0 HB VAL A 15 8.457 6.889 -1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.258 8.344 -2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.762 9.252 -2.339 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.128 9.347 -1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.834 6.370 -1.355 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.723 7.271 0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.762 5.792 -0.057 1.00 0.00 H new ATOM 220 N CYS A 16 5.931 8.197 -1.137 1.00 0.00 N ATOM 221 CA CYS A 16 4.834 8.920 -1.768 1.00 0.00 C ATOM 222 C CYS A 16 4.053 9.752 -0.752 1.00 0.00 C ATOM 223 O CYS A 16 3.770 10.927 -0.983 1.00 0.00 O ATOM 224 CB CYS A 16 3.885 7.950 -2.476 1.00 0.00 C ATOM 225 SG CYS A 16 2.371 8.738 -3.111 1.00 0.00 S ATOM 0 H CYS A 16 5.833 7.182 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 16 5.271 9.596 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.413 7.479 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.607 7.156 -1.782 1.00 0.00 H new ATOM 230 N ARG A 17 3.728 9.143 0.382 1.00 0.00 N ATOM 231 CA ARG A 17 2.875 9.774 1.385 1.00 0.00 C ATOM 232 C ARG A 17 3.677 10.712 2.293 1.00 0.00 C ATOM 233 O ARG A 17 3.104 11.471 3.071 1.00 0.00 O ATOM 234 CB ARG A 17 2.166 8.685 2.207 1.00 0.00 C ATOM 235 CG ARG A 17 1.265 9.215 3.316 1.00 0.00 C ATOM 236 CD ARG A 17 0.412 8.112 3.930 1.00 0.00 C ATOM 237 NE ARG A 17 -0.270 8.554 5.148 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.004 8.077 6.363 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.949 7.169 6.532 1.00 0.00 N ATOM 240 NH2 ARG A 17 -0.680 8.523 7.409 1.00 0.00 N ATOM 0 H ARG A 17 4.044 8.206 0.632 1.00 0.00 H new ATOM 0 HA ARG A 17 2.128 10.384 0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.568 8.071 1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.919 8.033 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.877 9.675 4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.617 9.995 2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.328 7.779 3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.042 7.253 4.160 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.992 9.270 5.061 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.482 6.833 5.730 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.149 6.807 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.404 9.231 7.284 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.478 8.159 8.340 1.00 0.00 H new ATOM 254 N LEU A 18 4.999 10.684 2.149 1.00 0.00 N ATOM 255 CA LEU A 18 5.898 11.485 2.986 1.00 0.00 C ATOM 256 C LEU A 18 5.477 12.969 3.057 1.00 0.00 C ATOM 257 O LEU A 18 5.327 13.506 4.154 1.00 0.00 O ATOM 258 CB LEU A 18 7.342 11.366 2.484 1.00 0.00 C ATOM 259 CG LEU A 18 8.384 12.139 3.296 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.474 11.600 4.718 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.734 12.070 2.607 1.00 0.00 C ATOM 0 H LEU A 18 5.478 10.111 1.455 1.00 0.00 H new ATOM 0 HA LEU A 18 5.832 11.085 3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.621 10.312 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.380 11.713 1.451 1.00 0.00 H new ATOM 0 HG LEU A 18 8.075 13.183 3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.221 12.166 5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.505 11.700 5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.761 10.549 4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.469 12.623 3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.046 11.029 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.658 12.509 1.612 1.00 0.00 H new ATOM 273 N PRO A 19 5.263 13.656 1.903 1.00 0.00 N ATOM 274 CA PRO A 19 4.867 15.077 1.892 1.00 0.00 C ATOM 275 C PRO A 19 3.429 15.317 2.373 1.00 0.00 C ATOM 276 O PRO A 19 2.952 16.453 2.377 1.00 0.00 O ATOM 277 CB PRO A 19 5.003 15.481 0.419 1.00 0.00 C ATOM 278 CG PRO A 19 4.862 14.213 -0.346 1.00 0.00 C ATOM 279 CD PRO A 19 5.419 13.127 0.531 1.00 0.00 C ATOM 0 HA PRO A 19 5.486 15.658 2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.235 16.200 0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.967 15.952 0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.817 14.019 -0.588 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.404 14.266 -1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.876 12.191 0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.464 12.924 0.299 1.00 0.00 H new ATOM 287 N GLY A 20 2.746 14.257 2.781 1.00 0.00 N ATOM 288 CA GLY A 20 1.378 14.397 3.246 1.00 0.00 C ATOM 289 C GLY A 20 0.357 14.001 2.199 1.00 0.00 C ATOM 290 O GLY A 20 -0.749 14.539 2.162 1.00 0.00 O ATOM 0 H GLY A 20 3.112 13.305 2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.237 13.782 4.135 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.204 15.431 3.543 1.00 0.00 H new ATOM 294 N THR A 21 0.729 13.066 1.342 1.00 0.00 N ATOM 295 CA THR A 21 -0.167 12.571 0.309 1.00 0.00 C ATOM 296 C THR A 21 -1.134 11.543 0.901 1.00 0.00 C ATOM 297 O THR A 21 -0.735 10.730 1.731 1.00 0.00 O ATOM 298 CB THR A 21 0.648 11.928 -0.833 1.00 0.00 C ATOM 299 OG1 THR A 21 1.765 12.768 -1.154 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.198 11.729 -2.084 1.00 0.00 C ATOM 0 H THR A 21 1.652 12.631 1.341 1.00 0.00 H new ATOM 0 HA THR A 21 -0.740 13.408 -0.091 1.00 0.00 H new ATOM 0 HB THR A 21 0.989 10.951 -0.491 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.599 12.273 -1.009 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.410 11.274 -2.866 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.040 11.077 -1.854 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.570 12.694 -2.429 1.00 0.00 H new ATOM 308 N PRO A 22 -2.424 11.589 0.521 1.00 0.00 N ATOM 309 CA PRO A 22 -3.424 10.625 0.993 1.00 0.00 C ATOM 310 C PRO A 22 -3.021 9.180 0.703 1.00 0.00 C ATOM 311 O PRO A 22 -2.391 8.894 -0.320 1.00 0.00 O ATOM 312 CB PRO A 22 -4.682 10.996 0.206 1.00 0.00 C ATOM 313 CG PRO A 22 -4.492 12.426 -0.153 1.00 0.00 C ATOM 314 CD PRO A 22 -3.017 12.591 -0.383 1.00 0.00 C ATOM 0 HA PRO A 22 -3.554 10.674 2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.791 10.375 -0.683 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.581 10.854 0.806 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.060 12.685 -1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.840 13.081 0.646 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.748 12.405 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.682 13.600 -0.142 1.00 0.00 H new ATOM 322 N GLU A 23 -3.391 8.281 1.611 1.00 0.00 N ATOM 323 CA GLU A 23 -3.050 6.867 1.489 1.00 0.00 C ATOM 324 C GLU A 23 -3.590 6.284 0.183 1.00 0.00 C ATOM 325 O GLU A 23 -2.875 5.592 -0.543 1.00 0.00 O ATOM 326 CB GLU A 23 -3.611 6.080 2.678 1.00 0.00 C ATOM 327 CG GLU A 23 -3.064 6.527 4.024 1.00 0.00 C ATOM 328 CD GLU A 23 -3.631 5.727 5.181 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.109 4.626 5.458 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.601 6.201 5.812 1.00 0.00 O ATOM 0 H GLU A 23 -3.931 8.509 2.445 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.963 6.783 1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.697 6.178 2.687 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.388 5.022 2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.978 6.432 4.020 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.291 7.583 4.172 1.00 0.00 H new ATOM 337 N ALA A 24 -4.850 6.596 -0.114 1.00 0.00 N ATOM 338 CA ALA A 24 -5.538 6.069 -1.294 1.00 0.00 C ATOM 339 C ALA A 24 -4.862 6.498 -2.592 1.00 0.00 C ATOM 340 O ALA A 24 -4.803 5.733 -3.561 1.00 0.00 O ATOM 341 CB ALA A 24 -6.982 6.526 -1.284 1.00 0.00 C ATOM 0 H ALA A 24 -5.423 7.220 0.454 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.492 4.981 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.494 6.134 -2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.474 6.159 -0.383 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.019 7.615 -1.299 1.00 0.00 H new ATOM 347 N LEU A 25 -4.376 7.726 -2.610 1.00 0.00 N ATOM 348 CA LEU A 25 -3.652 8.244 -3.752 1.00 0.00 C ATOM 349 C LEU A 25 -2.408 7.401 -4.000 1.00 0.00 C ATOM 350 O LEU A 25 -2.226 6.860 -5.090 1.00 0.00 O ATOM 351 CB LEU A 25 -3.275 9.705 -3.501 1.00 0.00 C ATOM 352 CG LEU A 25 -3.266 10.602 -4.741 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.136 12.060 -4.330 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.140 10.218 -5.692 1.00 0.00 C ATOM 0 H LEU A 25 -4.472 8.386 -1.839 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.284 8.195 -4.639 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.973 10.123 -2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.285 9.734 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.210 10.463 -5.267 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.131 12.690 -5.220 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.978 12.336 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.206 12.201 -3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.160 10.873 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.182 10.321 -5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.271 9.184 -6.012 1.00 0.00 H new ATOM 366 N CYS A 26 -1.573 7.260 -2.977 1.00 0.00 N ATOM 367 CA CYS A 26 -0.339 6.495 -3.104 1.00 0.00 C ATOM 368 C CYS A 26 -0.620 5.012 -3.330 1.00 0.00 C ATOM 369 O CYS A 26 0.173 4.317 -3.960 1.00 0.00 O ATOM 370 CB CYS A 26 0.541 6.694 -1.875 1.00 0.00 C ATOM 371 SG CYS A 26 1.031 8.424 -1.621 1.00 0.00 S ATOM 0 H CYS A 26 -1.728 7.664 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 26 0.194 6.867 -3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.007 6.341 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.436 6.080 -1.973 1.00 0.00 H new ATOM 376 N ALA A 27 -1.750 4.529 -2.827 1.00 0.00 N ATOM 377 CA ALA A 27 -2.170 3.159 -3.094 1.00 0.00 C ATOM 378 C ALA A 27 -2.261 2.926 -4.596 1.00 0.00 C ATOM 379 O ALA A 27 -1.741 1.944 -5.117 1.00 0.00 O ATOM 380 CB ALA A 27 -3.507 2.868 -2.428 1.00 0.00 C ATOM 0 H ALA A 27 -2.388 5.062 -2.236 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.428 2.479 -2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.803 1.840 -2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.414 3.005 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.263 3.550 -2.816 1.00 0.00 H new ATOM 386 N THR A 28 -2.884 3.865 -5.288 1.00 0.00 N ATOM 387 CA THR A 28 -3.035 3.777 -6.730 1.00 0.00 C ATOM 388 C THR A 28 -1.730 4.169 -7.432 1.00 0.00 C ATOM 389 O THR A 28 -1.426 3.688 -8.521 1.00 0.00 O ATOM 390 CB THR A 28 -4.174 4.695 -7.214 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.343 4.476 -6.411 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.506 4.436 -8.677 1.00 0.00 C ATOM 0 H THR A 28 -3.295 4.701 -4.872 1.00 0.00 H new ATOM 0 HA THR A 28 -3.280 2.745 -6.980 1.00 0.00 H new ATOM 0 HB THR A 28 -3.844 5.729 -7.116 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.202 4.855 -5.518 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.313 5.098 -8.990 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.624 4.624 -9.289 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.819 3.399 -8.801 1.00 0.00 H new ATOM 400 N TYR A 29 -0.962 5.039 -6.782 1.00 0.00 N ATOM 401 CA TYR A 29 0.301 5.528 -7.331 1.00 0.00 C ATOM 402 C TYR A 29 1.343 4.409 -7.395 1.00 0.00 C ATOM 403 O TYR A 29 2.048 4.261 -8.393 1.00 0.00 O ATOM 404 CB TYR A 29 0.824 6.686 -6.467 1.00 0.00 C ATOM 405 CG TYR A 29 1.901 7.524 -7.121 1.00 0.00 C ATOM 406 CD1 TYR A 29 3.233 7.149 -7.055 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.585 8.704 -7.787 1.00 0.00 C ATOM 408 CE1 TYR A 29 4.220 7.919 -7.630 1.00 0.00 C ATOM 409 CE2 TYR A 29 2.568 9.478 -8.371 1.00 0.00 C ATOM 410 CZ TYR A 29 3.885 9.080 -8.289 1.00 0.00 C ATOM 411 OH TYR A 29 4.868 9.854 -8.853 1.00 0.00 O ATOM 0 H TYR A 29 -1.195 5.423 -5.866 1.00 0.00 H new ATOM 0 HA TYR A 29 0.123 5.882 -8.347 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.013 7.333 -6.205 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.215 6.278 -5.535 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.502 6.237 -6.544 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.554 9.020 -7.848 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.254 7.613 -7.564 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.307 10.389 -8.889 1.00 0.00 H new ATOM 0 HH TYR A 29 4.463 10.637 -9.280 1.00 0.00 H new ATOM 421 N THR A 30 1.411 3.609 -6.343 1.00 0.00 N ATOM 422 CA THR A 30 2.469 2.631 -6.192 1.00 0.00 C ATOM 423 C THR A 30 1.980 1.221 -6.529 1.00 0.00 C ATOM 424 O THR A 30 2.773 0.333 -6.841 1.00 0.00 O ATOM 425 CB THR A 30 3.012 2.673 -4.750 1.00 0.00 C ATOM 426 OG1 THR A 30 3.162 4.037 -4.335 1.00 0.00 O ATOM 427 CG2 THR A 30 4.356 1.983 -4.649 1.00 0.00 C ATOM 0 H THR A 30 0.738 3.621 -5.576 1.00 0.00 H new ATOM 0 HA THR A 30 3.267 2.882 -6.891 1.00 0.00 H new ATOM 0 HB THR A 30 2.302 2.153 -4.107 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.285 4.407 -4.102 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.712 2.029 -3.620 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.253 0.941 -4.951 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.071 2.482 -5.303 1.00 0.00 H new ATOM 435 N GLY A 31 0.669 1.024 -6.487 1.00 0.00 N ATOM 436 CA GLY A 31 0.112 -0.285 -6.761 1.00 0.00 C ATOM 437 C GLY A 31 -0.132 -1.076 -5.495 1.00 0.00 C ATOM 438 O GLY A 31 0.022 -2.291 -5.476 1.00 0.00 O ATOM 0 H GLY A 31 -0.017 1.746 -6.268 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.826 -0.173 -7.304 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.791 -0.839 -7.409 1.00 0.00 H new ATOM 442 N CYS A 32 -0.508 -0.381 -4.439 1.00 0.00 N ATOM 443 CA CYS A 32 -0.803 -1.012 -3.164 1.00 0.00 C ATOM 444 C CYS A 32 -2.317 -1.151 -3.025 1.00 0.00 C ATOM 445 O CYS A 32 -3.064 -0.304 -3.515 1.00 0.00 O ATOM 446 CB CYS A 32 -0.215 -0.166 -2.032 1.00 0.00 C ATOM 447 SG CYS A 32 -0.252 -0.947 -0.390 1.00 0.00 S ATOM 0 H CYS A 32 -0.618 0.633 -4.439 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.355 -2.004 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.819 0.077 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.760 0.776 -1.982 1.00 0.00 H new ATOM 452 N ILE A 33 -2.773 -2.208 -2.371 1.00 0.00 N ATOM 453 CA ILE A 33 -4.201 -2.516 -2.360 1.00 0.00 C ATOM 454 C ILE A 33 -4.813 -2.304 -0.982 1.00 0.00 C ATOM 455 O ILE A 33 -4.145 -2.454 0.045 1.00 0.00 O ATOM 456 CB ILE A 33 -4.496 -3.958 -2.840 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.844 -4.988 -1.913 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.025 -4.148 -4.278 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.152 -6.425 -2.280 1.00 0.00 C ATOM 0 H ILE A 33 -2.189 -2.860 -1.848 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.661 -1.821 -3.062 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.574 -4.114 -2.808 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.764 -4.843 -1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.177 -4.805 -0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.240 -5.167 -4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.546 -3.445 -4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.952 -3.968 -4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.655 -7.094 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.229 -6.589 -2.237 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.794 -6.627 -3.289 1.00 0.00 H new ATOM 471 N ILE A 34 -6.084 -1.931 -0.978 1.00 0.00 N ATOM 472 CA ILE A 34 -6.831 -1.743 0.249 1.00 0.00 C ATOM 473 C ILE A 34 -7.819 -2.880 0.446 1.00 0.00 C ATOM 474 O ILE A 34 -8.463 -3.332 -0.503 1.00 0.00 O ATOM 475 CB ILE A 34 -7.593 -0.404 0.240 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.614 0.760 0.125 1.00 0.00 C ATOM 477 CG2 ILE A 34 -8.452 -0.254 1.488 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.593 0.824 1.245 1.00 0.00 C ATOM 0 H ILE A 34 -6.623 -1.751 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.115 -1.733 1.071 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.254 -0.395 -0.627 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.089 0.686 -0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.177 1.693 0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.978 0.700 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.177 -1.067 1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.817 -0.287 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.935 1.679 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.107 0.931 2.200 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.002 -0.092 1.252 1.00 0.00 H new ATOM 490 N ILE A 35 -7.932 -3.344 1.677 1.00 0.00 N ATOM 491 CA ILE A 35 -8.885 -4.390 2.005 1.00 0.00 C ATOM 492 C ILE A 35 -9.766 -3.962 3.170 1.00 0.00 C ATOM 493 O ILE A 35 -9.301 -3.278 4.086 1.00 0.00 O ATOM 494 CB ILE A 35 -8.197 -5.729 2.356 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.320 -5.588 3.604 1.00 0.00 C ATOM 496 CG2 ILE A 35 -7.372 -6.225 1.177 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.806 -6.908 4.136 1.00 0.00 C ATOM 0 H ILE A 35 -7.376 -3.014 2.466 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.492 -4.547 1.114 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.974 -6.463 2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.472 -4.945 3.371 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.893 -5.089 4.386 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.894 -7.169 1.439 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.022 -6.375 0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.608 -5.487 0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.193 -6.730 5.020 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.649 -7.546 4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.205 -7.400 3.371 1.00 0.00 H new ATOM 509 N PRO A 36 -11.055 -4.338 3.137 1.00 0.00 N ATOM 510 CA PRO A 36 -11.991 -4.066 4.231 1.00 0.00 C ATOM 511 C PRO A 36 -11.610 -4.820 5.505 1.00 0.00 C ATOM 512 O PRO A 36 -11.996 -4.427 6.608 1.00 0.00 O ATOM 513 CB PRO A 36 -13.341 -4.566 3.695 1.00 0.00 C ATOM 514 CG PRO A 36 -13.155 -4.703 2.223 1.00 0.00 C ATOM 515 CD PRO A 36 -11.708 -5.044 2.026 1.00 0.00 C ATOM 0 HA PRO A 36 -12.001 -3.011 4.506 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.615 -5.519 4.147 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.141 -3.862 3.926 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.800 -5.483 1.818 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.413 -3.777 1.708 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.536 -6.119 2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.340 -4.704 1.058 1.00 0.00 H new ATOM 523 N GLY A 37 -10.859 -5.907 5.345 1.00 0.00 N ATOM 524 CA GLY A 37 -10.408 -6.682 6.488 1.00 0.00 C ATOM 525 C GLY A 37 -9.254 -6.022 7.225 1.00 0.00 C ATOM 526 O GLY A 37 -8.845 -4.908 6.888 1.00 0.00 O ATOM 0 H GLY A 37 -10.554 -6.266 4.440 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.240 -6.824 7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.100 -7.672 6.152 1.00 0.00 H new ATOM 530 N ALA A 38 -8.727 -6.711 8.232 1.00 0.00 N ATOM 531 CA ALA A 38 -7.634 -6.181 9.038 1.00 0.00 C ATOM 532 C ALA A 38 -6.352 -6.991 8.841 1.00 0.00 C ATOM 533 O ALA A 38 -5.251 -6.492 9.066 1.00 0.00 O ATOM 534 CB ALA A 38 -8.029 -6.156 10.509 1.00 0.00 C ATOM 0 H ALA A 38 -9.041 -7.641 8.510 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.435 -5.161 8.708 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.204 -5.758 11.100 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.907 -5.524 10.639 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.259 -7.168 10.841 1.00 0.00 H new ATOM 540 N THR A 39 -6.495 -8.242 8.424 1.00 0.00 N ATOM 541 CA THR A 39 -5.342 -9.101 8.201 1.00 0.00 C ATOM 542 C THR A 39 -5.097 -9.309 6.705 1.00 0.00 C ATOM 543 O THR A 39 -5.942 -9.853 5.993 1.00 0.00 O ATOM 544 CB THR A 39 -5.519 -10.463 8.905 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.948 -10.257 10.257 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.210 -11.246 8.903 1.00 0.00 C ATOM 0 H THR A 39 -7.395 -8.683 8.234 1.00 0.00 H new ATOM 0 HA THR A 39 -4.472 -8.603 8.630 1.00 0.00 H new ATOM 0 HB THR A 39 -6.271 -11.036 8.362 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.061 -11.124 10.700 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.357 -12.203 9.404 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.892 -11.420 7.875 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.444 -10.676 9.428 1.00 0.00 H new ATOM 554 N CYS A 40 -3.944 -8.853 6.231 1.00 0.00 N ATOM 555 CA CYS A 40 -3.574 -9.016 4.831 1.00 0.00 C ATOM 556 C CYS A 40 -3.019 -10.416 4.586 1.00 0.00 C ATOM 557 O CYS A 40 -2.235 -10.923 5.391 1.00 0.00 O ATOM 558 CB CYS A 40 -2.517 -7.980 4.430 1.00 0.00 C ATOM 559 SG CYS A 40 -2.972 -6.250 4.779 1.00 0.00 S ATOM 0 H CYS A 40 -3.248 -8.367 6.797 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.470 -8.870 4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.588 -8.209 4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.317 -8.080 3.363 1.00 0.00 H new ATOM 564 N PRO A 41 -3.432 -11.063 3.482 1.00 0.00 N ATOM 565 CA PRO A 41 -2.869 -12.350 3.065 1.00 0.00 C ATOM 566 C PRO A 41 -1.361 -12.247 2.842 1.00 0.00 C ATOM 567 O PRO A 41 -0.907 -11.485 1.987 1.00 0.00 O ATOM 568 CB PRO A 41 -3.598 -12.664 1.748 1.00 0.00 C ATOM 569 CG PRO A 41 -4.197 -11.371 1.308 1.00 0.00 C ATOM 570 CD PRO A 41 -4.488 -10.602 2.565 1.00 0.00 C ATOM 0 HA PRO A 41 -3.004 -13.127 3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.907 -13.052 0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.366 -13.423 1.896 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.510 -10.821 0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.108 -11.538 0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.439 -9.526 2.401 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.483 -10.821 2.952 1.00 0.00 H new ATOM 578 N GLY A 42 -0.596 -13.012 3.620 1.00 0.00 N ATOM 579 CA GLY A 42 0.858 -12.919 3.597 1.00 0.00 C ATOM 580 C GLY A 42 1.458 -13.203 2.236 1.00 0.00 C ATOM 581 O GLY A 42 2.593 -12.813 1.957 1.00 0.00 O ATOM 0 H GLY A 42 -0.963 -13.703 4.274 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.156 -11.920 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.271 -13.621 4.321 1.00 0.00 H new ATOM 585 N ASP A 43 0.688 -13.879 1.392 1.00 0.00 N ATOM 586 CA ASP A 43 1.102 -14.192 0.030 1.00 0.00 C ATOM 587 C ASP A 43 1.345 -12.909 -0.766 1.00 0.00 C ATOM 588 O ASP A 43 2.109 -12.902 -1.731 1.00 0.00 O ATOM 589 CB ASP A 43 0.023 -15.036 -0.659 1.00 0.00 C ATOM 590 CG ASP A 43 -0.427 -16.210 0.191 1.00 0.00 C ATOM 591 OD1 ASP A 43 -1.253 -15.995 1.108 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.044 -17.340 -0.046 1.00 0.00 O ATOM 0 H ASP A 43 -0.241 -14.226 1.632 1.00 0.00 H new ATOM 0 HA ASP A 43 2.033 -14.757 0.070 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.837 -14.406 -0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.407 -15.406 -1.609 1.00 0.00 H new ATOM 597 N TYR A 44 0.702 -11.825 -0.345 1.00 0.00 N ATOM 598 CA TYR A 44 0.807 -10.550 -1.044 1.00 0.00 C ATOM 599 C TYR A 44 0.767 -9.396 -0.038 1.00 0.00 C ATOM 600 O TYR A 44 0.196 -8.339 -0.311 1.00 0.00 O ATOM 601 CB TYR A 44 -0.357 -10.424 -2.039 1.00 0.00 C ATOM 602 CG TYR A 44 -0.028 -9.660 -3.313 1.00 0.00 C ATOM 603 CD1 TYR A 44 0.752 -10.238 -4.302 1.00 0.00 C ATOM 604 CD2 TYR A 44 -0.517 -8.375 -3.529 1.00 0.00 C ATOM 605 CE1 TYR A 44 1.041 -9.560 -5.472 1.00 0.00 C ATOM 606 CE2 TYR A 44 -0.235 -7.691 -4.700 1.00 0.00 C ATOM 607 CZ TYR A 44 0.546 -8.289 -5.667 1.00 0.00 C ATOM 608 OH TYR A 44 0.824 -7.625 -6.844 1.00 0.00 O ATOM 0 H TYR A 44 0.101 -11.804 0.479 1.00 0.00 H new ATOM 0 HA TYR A 44 1.753 -10.507 -1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.695 -11.424 -2.309 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.191 -9.929 -1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.141 -11.235 -4.156 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.126 -7.904 -2.772 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.653 -10.025 -6.231 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.624 -6.696 -4.855 1.00 0.00 H new ATOM 0 HH TYR A 44 0.402 -6.740 -6.828 1.00 0.00 H new ATOM 618 N ALA A 45 1.378 -9.600 1.126 1.00 0.00 N ATOM 619 CA ALA A 45 1.304 -8.620 2.202 1.00 0.00 C ATOM 620 C ALA A 45 2.667 -8.055 2.570 1.00 0.00 C ATOM 621 O ALA A 45 3.442 -8.692 3.286 1.00 0.00 O ATOM 622 CB ALA A 45 0.657 -9.238 3.430 1.00 0.00 C ATOM 0 H ALA A 45 1.927 -10.431 1.346 1.00 0.00 H new ATOM 0 HA ALA A 45 0.695 -7.793 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.607 -8.496 4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.350 -9.572 3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.249 -10.090 3.764 1.00 0.00 H new ATOM 628 N ASN A 46 2.955 -6.868 2.070 1.00 0.00 N ATOM 629 CA ASN A 46 4.106 -6.094 2.517 1.00 0.00 C ATOM 630 C ASN A 46 3.841 -4.618 2.246 1.00 0.00 C ATOM 631 O ASN A 46 4.564 -4.014 1.433 1.00 0.00 O ATOM 632 CB ASN A 46 5.397 -6.530 1.819 1.00 0.00 C ATOM 633 CG ASN A 46 6.634 -6.020 2.544 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.953 -4.754 2.345 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 7.272 -6.748 3.306 1.00 0.00 N flip ATOM 636 OXT ASN A 46 2.880 -4.075 2.834 1.00 0.00 O ATOM 0 H ASN A 46 2.402 -6.411 1.345 1.00 0.00 H new ATOM 0 HA ASN A 46 4.243 -6.267 3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.431 -7.618 1.765 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.398 -6.160 0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.994 -7.721 3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.078 -6.378 3.810 1.00 0.00 H new TER 643 ASN A 46