USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.111 USER MOD Single : A 3 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00931 USER MOD Single : A 13 SER OG : rot 180:sc=-0.00497 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.713 F(o=-2!,f=-0.71) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.428 X(o=-0.43,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.440 11.627 12.661 1.00 0.00 N ATOM 2 CA GLY A 1 -8.757 11.742 11.343 1.00 0.00 C ATOM 3 C GLY A 1 -8.143 10.432 10.893 1.00 0.00 C ATOM 4 O GLY A 1 -7.051 10.069 11.328 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.843 12.549 12.925 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.201 10.921 12.597 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.753 11.330 13.383 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.473 12.080 10.594 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.978 12.502 11.406 1.00 0.00 H new ATOM 10 N SER A 2 -8.848 9.721 10.019 1.00 0.00 N ATOM 11 CA SER A 2 -8.368 8.442 9.508 1.00 0.00 C ATOM 12 C SER A 2 -9.062 8.082 8.196 1.00 0.00 C ATOM 13 O SER A 2 -10.142 8.589 7.894 1.00 0.00 O ATOM 14 CB SER A 2 -8.597 7.336 10.540 1.00 0.00 C ATOM 15 OG SER A 2 -8.425 6.055 9.959 1.00 0.00 O ATOM 0 H SER A 2 -9.754 10.009 9.650 1.00 0.00 H new ATOM 0 HA SER A 2 -7.299 8.536 9.318 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.902 7.459 11.370 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.603 7.420 10.952 1.00 0.00 H new ATOM 0 HG SER A 2 -8.575 5.365 10.638 1.00 0.00 H new ATOM 21 N GLN A 3 -8.434 7.201 7.424 1.00 0.00 N ATOM 22 CA GLN A 3 -8.988 6.766 6.145 1.00 0.00 C ATOM 23 C GLN A 3 -9.147 5.249 6.121 1.00 0.00 C ATOM 24 O GLN A 3 -8.374 4.526 6.750 1.00 0.00 O ATOM 25 CB GLN A 3 -8.086 7.217 4.994 1.00 0.00 C ATOM 26 CG GLN A 3 -7.623 8.660 5.115 1.00 0.00 C ATOM 27 CD GLN A 3 -6.202 8.778 5.630 1.00 0.00 C ATOM 28 OE1 GLN A 3 -6.061 8.955 6.937 1.00 0.00 O flip ATOM 29 NE2 GLN A 3 -5.243 8.712 4.861 1.00 0.00 N flip ATOM 0 H GLN A 3 -7.539 6.773 7.662 1.00 0.00 H new ATOM 0 HA GLN A 3 -9.970 7.222 6.022 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.213 6.566 4.951 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -8.622 7.094 4.053 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.693 9.142 4.140 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -8.294 9.197 5.785 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.399 8.575 3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.293 8.794 5.223 1.00 0.00 H new ATOM 38 N ILE A 4 -10.157 4.770 5.399 1.00 0.00 N ATOM 39 CA ILE A 4 -10.412 3.340 5.308 1.00 0.00 C ATOM 40 C ILE A 4 -9.413 2.651 4.387 1.00 0.00 C ATOM 41 O ILE A 4 -8.929 1.560 4.687 1.00 0.00 O ATOM 42 CB ILE A 4 -11.842 3.039 4.819 1.00 0.00 C ATOM 43 CG1 ILE A 4 -12.069 3.575 3.404 1.00 0.00 C ATOM 44 CG2 ILE A 4 -12.877 3.603 5.783 1.00 0.00 C ATOM 45 CD1 ILE A 4 -11.827 2.534 2.344 1.00 0.00 C ATOM 0 H ILE A 4 -10.808 5.351 4.871 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.298 2.946 6.318 1.00 0.00 H new ATOM 0 HB ILE A 4 -11.960 1.956 4.789 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.091 3.944 3.319 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.408 4.424 3.231 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.878 3.377 5.415 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -12.742 3.153 6.766 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.753 4.683 5.858 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.003 2.969 1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.797 2.183 2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.506 1.695 2.496 1.00 0.00 H new ATOM 57 N THR A 5 -9.104 3.291 3.266 1.00 0.00 N ATOM 58 CA THR A 5 -8.153 2.729 2.314 1.00 0.00 C ATOM 59 C THR A 5 -7.138 3.768 1.861 1.00 0.00 C ATOM 60 O THR A 5 -7.336 4.972 2.029 1.00 0.00 O ATOM 61 CB THR A 5 -8.863 2.149 1.092 1.00 0.00 C ATOM 62 OG1 THR A 5 -7.960 1.396 0.303 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.488 3.199 0.197 1.00 0.00 C ATOM 0 H THR A 5 -9.495 4.193 2.995 1.00 0.00 H new ATOM 0 HA THR A 5 -7.629 1.926 2.833 1.00 0.00 H new ATOM 0 HB THR A 5 -9.660 1.524 1.494 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.431 1.030 -0.474 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.974 2.713 -0.649 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.227 3.766 0.763 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.714 3.874 -0.168 1.00 0.00 H new ATOM 71 N GLY A 6 -6.057 3.280 1.275 1.00 0.00 N ATOM 72 CA GLY A 6 -5.016 4.166 0.787 1.00 0.00 C ATOM 73 C GLY A 6 -3.762 3.482 0.288 1.00 0.00 C ATOM 74 O GLY A 6 -3.732 2.269 0.084 1.00 0.00 O ATOM 0 H GLY A 6 -5.879 2.287 1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.426 4.770 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.741 4.852 1.588 1.00 0.00 H new ATOM 78 N THR A 7 -2.719 4.291 0.090 1.00 0.00 N ATOM 79 CA THR A 7 -1.441 3.791 -0.387 1.00 0.00 C ATOM 80 C THR A 7 -0.461 3.616 0.757 1.00 0.00 C ATOM 81 O THR A 7 -0.361 4.444 1.661 1.00 0.00 O ATOM 82 CB THR A 7 -0.818 4.703 -1.435 1.00 0.00 C ATOM 83 OG1 THR A 7 -1.809 5.471 -2.099 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.030 3.942 -2.482 1.00 0.00 C ATOM 0 H THR A 7 -2.741 5.297 0.255 1.00 0.00 H new ATOM 0 HA THR A 7 -1.646 2.825 -0.847 1.00 0.00 H new ATOM 0 HB THR A 7 -0.135 5.353 -0.888 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.383 6.049 -2.765 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.391 4.644 -3.202 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.777 3.390 -2.000 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.690 3.244 -2.998 1.00 0.00 H new ATOM 92 N CYS A 8 0.259 2.525 0.676 1.00 0.00 N ATOM 93 CA CYS A 8 1.264 2.148 1.639 1.00 0.00 C ATOM 94 C CYS A 8 2.572 2.872 1.364 1.00 0.00 C ATOM 95 O CYS A 8 2.761 3.380 0.260 1.00 0.00 O ATOM 96 CB CYS A 8 1.464 0.645 1.617 1.00 0.00 C ATOM 97 SG CYS A 8 0.144 -0.303 2.441 1.00 0.00 S ATOM 0 H CYS A 8 0.159 1.854 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 8 0.924 2.440 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.538 0.316 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.415 0.410 2.095 1.00 0.00 H new ATOM 102 N PRO A 9 3.494 2.930 2.357 1.00 0.00 N ATOM 103 CA PRO A 9 4.799 3.572 2.231 1.00 0.00 C ATOM 104 C PRO A 9 5.268 3.695 0.791 1.00 0.00 C ATOM 105 O PRO A 9 4.682 3.117 -0.121 1.00 0.00 O ATOM 106 CB PRO A 9 5.708 2.647 3.044 1.00 0.00 C ATOM 107 CG PRO A 9 4.806 1.944 4.023 1.00 0.00 C ATOM 108 CD PRO A 9 3.375 2.323 3.686 1.00 0.00 C ATOM 0 HA PRO A 9 4.790 4.603 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.217 1.932 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.481 3.215 3.562 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.941 0.864 3.960 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.049 2.236 5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.720 1.452 3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.962 3.022 4.413 1.00 0.00 H new ATOM 116 N SER A 10 6.344 4.425 0.577 1.00 0.00 N ATOM 117 CA SER A 10 6.863 4.587 -0.763 1.00 0.00 C ATOM 118 C SER A 10 7.094 3.236 -1.414 1.00 0.00 C ATOM 119 O SER A 10 7.895 2.436 -0.929 1.00 0.00 O ATOM 120 CB SER A 10 8.179 5.355 -0.725 1.00 0.00 C ATOM 121 OG SER A 10 8.081 6.504 0.098 1.00 0.00 O ATOM 0 H SER A 10 6.870 4.909 1.305 1.00 0.00 H new ATOM 0 HA SER A 10 6.130 5.144 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.971 4.705 -0.353 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.459 5.652 -1.736 1.00 0.00 H new ATOM 0 HG SER A 10 8.940 6.976 0.105 1.00 0.00 H new ATOM 127 N GLY A 11 6.460 3.016 -2.556 1.00 0.00 N ATOM 128 CA GLY A 11 6.719 1.786 -3.271 1.00 0.00 C ATOM 129 C GLY A 11 6.141 0.557 -2.611 1.00 0.00 C ATOM 130 O GLY A 11 6.478 -0.558 -3.007 1.00 0.00 O ATOM 0 H GLY A 11 5.788 3.649 -2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.311 1.871 -4.278 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.797 1.658 -3.374 1.00 0.00 H new ATOM 134 N CYS A 12 5.282 0.717 -1.608 1.00 0.00 N ATOM 135 CA CYS A 12 4.710 -0.444 -0.951 1.00 0.00 C ATOM 136 C CYS A 12 3.663 -1.099 -1.837 1.00 0.00 C ATOM 137 O CYS A 12 3.056 -0.442 -2.682 1.00 0.00 O ATOM 138 CB CYS A 12 4.081 -0.049 0.373 1.00 0.00 C ATOM 139 SG CYS A 12 3.737 -1.463 1.468 1.00 0.00 S ATOM 0 H CYS A 12 4.975 1.618 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 12 5.513 -1.157 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.745 0.645 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.150 0.484 0.179 1.00 0.00 H new ATOM 144 N SER A 13 3.423 -2.383 -1.618 1.00 0.00 N ATOM 145 CA SER A 13 2.411 -3.105 -2.375 1.00 0.00 C ATOM 146 C SER A 13 0.998 -2.673 -1.955 1.00 0.00 C ATOM 147 O SER A 13 0.645 -2.727 -0.778 1.00 0.00 O ATOM 148 CB SER A 13 2.602 -4.610 -2.218 1.00 0.00 C ATOM 149 OG SER A 13 3.739 -5.055 -2.936 1.00 0.00 O ATOM 0 H SER A 13 3.914 -2.946 -0.924 1.00 0.00 H new ATOM 0 HA SER A 13 2.528 -2.858 -3.430 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.714 -4.858 -1.162 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.714 -5.132 -2.575 1.00 0.00 H new ATOM 0 HG SER A 13 3.842 -6.023 -2.819 1.00 0.00 H new ATOM 155 N GLY A 14 0.208 -2.236 -2.924 1.00 0.00 N ATOM 156 CA GLY A 14 -1.153 -1.787 -2.642 1.00 0.00 C ATOM 157 C GLY A 14 -1.950 -2.769 -1.813 1.00 0.00 C ATOM 158 O GLY A 14 -2.651 -2.383 -0.877 1.00 0.00 O ATOM 0 H GLY A 14 0.480 -2.182 -3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.111 -0.831 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.673 -1.613 -3.584 1.00 0.00 H new ATOM 162 N ASP A 15 -1.877 -4.030 -2.187 1.00 0.00 N ATOM 163 CA ASP A 15 -2.635 -5.082 -1.509 1.00 0.00 C ATOM 164 C ASP A 15 -2.120 -5.294 -0.091 1.00 0.00 C ATOM 165 O ASP A 15 -2.739 -6.002 0.704 1.00 0.00 O ATOM 166 CB ASP A 15 -2.569 -6.404 -2.285 1.00 0.00 C ATOM 167 CG ASP A 15 -3.878 -7.170 -2.232 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.933 -6.530 -2.042 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.847 -8.409 -2.384 1.00 0.00 O ATOM 0 H ASP A 15 -1.299 -4.361 -2.960 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.674 -4.756 -1.465 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.312 -6.200 -3.324 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.771 -7.024 -1.875 1.00 0.00 H new ATOM 174 N CYS A 16 -1.007 -4.646 0.234 1.00 0.00 N ATOM 175 CA CYS A 16 -0.450 -4.740 1.577 1.00 0.00 C ATOM 176 C CYS A 16 -1.176 -3.756 2.496 1.00 0.00 C ATOM 177 O CYS A 16 -0.916 -3.707 3.698 1.00 0.00 O ATOM 178 CB CYS A 16 1.055 -4.443 1.582 1.00 0.00 C ATOM 179 SG CYS A 16 2.082 -5.698 0.744 1.00 0.00 S ATOM 0 H CYS A 16 -0.477 -4.056 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.590 -5.759 1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.223 -3.478 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.390 -4.350 2.615 1.00 0.00 H new ATOM 184 N TYR A 17 -2.116 -2.995 1.922 1.00 0.00 N ATOM 185 CA TYR A 17 -2.916 -2.041 2.663 1.00 0.00 C ATOM 186 C TYR A 17 -4.053 -2.777 3.383 1.00 0.00 C ATOM 187 O TYR A 17 -4.566 -3.757 2.844 1.00 0.00 O ATOM 188 CB TYR A 17 -3.482 -1.031 1.668 1.00 0.00 C ATOM 189 CG TYR A 17 -3.835 0.285 2.295 1.00 0.00 C ATOM 190 CD1 TYR A 17 -5.093 0.511 2.823 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.886 1.285 2.396 1.00 0.00 C ATOM 192 CE1 TYR A 17 -5.396 1.708 3.442 1.00 0.00 C ATOM 193 CE2 TYR A 17 -3.177 2.484 2.999 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.433 2.694 3.527 1.00 0.00 C ATOM 195 OH TYR A 17 -4.729 3.888 4.141 1.00 0.00 O ATOM 0 H TYR A 17 -2.336 -3.032 0.927 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.312 -1.527 3.411 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.752 -0.864 0.876 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.371 -1.452 1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.848 -0.258 2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.898 1.120 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.380 1.872 3.857 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.426 3.258 3.059 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.942 4.472 4.117 1.00 0.00 H new ATOM 205 N PRO A 18 -4.498 -2.350 4.588 1.00 0.00 N ATOM 206 CA PRO A 18 -3.983 -1.204 5.342 1.00 0.00 C ATOM 207 C PRO A 18 -2.843 -1.593 6.263 1.00 0.00 C ATOM 208 O PRO A 18 -2.444 -0.814 7.128 1.00 0.00 O ATOM 209 CB PRO A 18 -5.170 -0.791 6.224 1.00 0.00 C ATOM 210 CG PRO A 18 -6.174 -1.899 6.144 1.00 0.00 C ATOM 211 CD PRO A 18 -5.571 -3.005 5.327 1.00 0.00 C ATOM 0 HA PRO A 18 -3.608 -0.431 4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.850 -0.633 7.254 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.602 0.148 5.877 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.429 -2.256 7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.098 -1.545 5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.189 -3.806 5.959 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.304 -3.451 4.655 1.00 0.00 H new ATOM 219 N GLU A 19 -2.333 -2.804 6.100 1.00 0.00 N ATOM 220 CA GLU A 19 -1.259 -3.282 6.947 1.00 0.00 C ATOM 221 C GLU A 19 -0.011 -2.432 6.741 1.00 0.00 C ATOM 222 O GLU A 19 0.635 -2.010 7.699 1.00 0.00 O ATOM 223 CB GLU A 19 -0.992 -4.765 6.666 1.00 0.00 C ATOM 224 CG GLU A 19 0.039 -5.379 7.593 1.00 0.00 C ATOM 225 CD GLU A 19 -0.186 -6.856 7.852 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.981 -7.185 8.756 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.441 -7.684 7.156 1.00 0.00 O ATOM 0 H GLU A 19 -2.646 -3.468 5.392 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.551 -3.190 7.993 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.927 -5.318 6.757 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.655 -4.877 5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.031 -5.240 7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.026 -4.845 8.543 1.00 0.00 H new ATOM 234 N CYS A 20 0.308 -2.175 5.479 1.00 0.00 N ATOM 235 CA CYS A 20 1.463 -1.364 5.110 1.00 0.00 C ATOM 236 C CYS A 20 2.716 -1.701 5.926 1.00 0.00 C ATOM 237 O CYS A 20 3.426 -0.804 6.382 1.00 0.00 O ATOM 238 CB CYS A 20 1.126 0.116 5.285 1.00 0.00 C ATOM 239 SG CYS A 20 -0.186 0.711 4.170 1.00 0.00 S ATOM 0 H CYS A 20 -0.226 -2.522 4.682 1.00 0.00 H new ATOM 0 HA CYS A 20 1.689 -1.587 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.819 0.289 6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.027 0.706 5.117 1.00 0.00 H new ATOM 244 N PRO A 21 3.025 -2.994 6.098 1.00 0.00 N ATOM 245 CA PRO A 21 4.209 -3.427 6.833 1.00 0.00 C ATOM 246 C PRO A 21 5.450 -3.325 5.948 1.00 0.00 C ATOM 247 O PRO A 21 5.342 -3.434 4.729 1.00 0.00 O ATOM 248 CB PRO A 21 3.894 -4.890 7.153 1.00 0.00 C ATOM 249 CG PRO A 21 3.085 -5.330 5.987 1.00 0.00 C ATOM 250 CD PRO A 21 2.264 -4.133 5.570 1.00 0.00 C ATOM 0 HA PRO A 21 4.417 -2.827 7.719 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.802 -5.483 7.259 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.340 -4.987 8.086 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.727 -5.665 5.172 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.443 -6.169 6.253 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.158 -4.077 4.487 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.258 -4.171 5.987 1.00 0.00 H new ATOM 258 N PRO A 22 6.644 -3.108 6.523 1.00 0.00 N ATOM 259 CA PRO A 22 7.855 -2.986 5.717 1.00 0.00 C ATOM 260 C PRO A 22 8.096 -4.209 4.843 1.00 0.00 C ATOM 261 O PRO A 22 8.290 -4.105 3.632 1.00 0.00 O ATOM 262 CB PRO A 22 8.993 -2.809 6.729 1.00 0.00 C ATOM 263 CG PRO A 22 8.396 -2.932 8.097 1.00 0.00 C ATOM 264 CD PRO A 22 6.896 -2.957 7.967 1.00 0.00 C ATOM 0 HA PRO A 22 7.778 -2.148 5.024 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.764 -3.565 6.577 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.471 -1.837 6.604 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.749 -3.842 8.583 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.708 -2.095 8.722 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.464 -3.783 8.532 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.451 -2.040 8.352 1.00 0.00 H new ATOM 272 N GLY A 23 8.089 -5.359 5.478 1.00 0.00 N ATOM 273 CA GLY A 23 8.311 -6.617 4.788 1.00 0.00 C ATOM 274 C GLY A 23 7.458 -6.735 3.536 1.00 0.00 C ATOM 275 O GLY A 23 7.960 -7.024 2.450 1.00 0.00 O ATOM 0 H GLY A 23 7.931 -5.453 6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.364 -6.703 4.519 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.085 -7.445 5.460 1.00 0.00 H new ATOM 279 N CYS A 24 6.166 -6.489 3.700 1.00 0.00 N ATOM 280 CA CYS A 24 5.217 -6.540 2.600 1.00 0.00 C ATOM 281 C CYS A 24 5.502 -5.423 1.597 1.00 0.00 C ATOM 282 O CYS A 24 5.201 -5.545 0.409 1.00 0.00 O ATOM 283 CB CYS A 24 3.808 -6.407 3.164 1.00 0.00 C ATOM 284 SG CYS A 24 2.468 -7.112 2.148 1.00 0.00 S ATOM 0 H CYS A 24 5.748 -6.249 4.599 1.00 0.00 H new ATOM 0 HA CYS A 24 5.312 -7.491 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.784 -6.885 4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.599 -5.349 3.321 1.00 0.00 H new ATOM 289 N CYS A 25 6.072 -4.327 2.096 1.00 0.00 N ATOM 290 CA CYS A 25 6.394 -3.170 1.268 1.00 0.00 C ATOM 291 C CYS A 25 7.616 -3.418 0.395 1.00 0.00 C ATOM 292 O CYS A 25 7.649 -3.026 -0.771 1.00 0.00 O ATOM 293 CB CYS A 25 6.649 -1.968 2.166 1.00 0.00 C ATOM 294 SG CYS A 25 5.143 -1.277 2.917 1.00 0.00 S ATOM 0 H CYS A 25 6.321 -4.218 3.079 1.00 0.00 H new ATOM 0 HA CYS A 25 5.547 -2.982 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.338 -2.259 2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.143 -1.190 1.584 1.00 0.00 H new ATOM 299 N GLY A 26 8.617 -4.064 0.971 1.00 0.00 N ATOM 300 CA GLY A 26 9.845 -4.362 0.246 1.00 0.00 C ATOM 301 C GLY A 26 9.612 -4.820 -1.191 1.00 0.00 C ATOM 302 O GLY A 26 10.498 -4.691 -2.035 1.00 0.00 O ATOM 0 H GLY A 26 8.605 -4.392 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.476 -3.473 0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.393 -5.137 0.781 1.00 0.00 H new ATOM 306 N GLN A 27 8.425 -5.360 -1.469 1.00 0.00 N ATOM 307 CA GLN A 27 8.091 -5.838 -2.814 1.00 0.00 C ATOM 308 C GLN A 27 8.020 -4.687 -3.813 1.00 0.00 C ATOM 309 O GLN A 27 7.082 -3.889 -3.791 1.00 0.00 O ATOM 310 CB GLN A 27 6.758 -6.590 -2.795 1.00 0.00 C ATOM 311 CG GLN A 27 6.837 -7.962 -2.144 1.00 0.00 C ATOM 312 CD GLN A 27 7.641 -8.953 -2.963 1.00 0.00 C ATOM 313 OE1 GLN A 27 8.962 -8.801 -2.955 1.00 0.00 O flip ATOM 314 NE2 GLN A 27 7.083 -9.852 -3.593 1.00 0.00 N flip ATOM 0 H GLN A 27 7.679 -5.478 -0.783 1.00 0.00 H new ATOM 0 HA GLN A 27 8.884 -6.516 -3.130 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.020 -5.988 -2.265 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.401 -6.704 -3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.286 -7.865 -1.155 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.829 -8.350 -2.000 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.066 -9.934 -3.573 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.637 -10.515 -4.135 1.00 0.00 H new ATOM 323 N VAL A 28 9.019 -4.610 -4.693 1.00 0.00 N ATOM 324 CA VAL A 28 9.078 -3.560 -5.703 1.00 0.00 C ATOM 325 C VAL A 28 9.701 -4.070 -7.001 1.00 0.00 C ATOM 326 O VAL A 28 10.863 -4.476 -7.030 1.00 0.00 O ATOM 327 CB VAL A 28 9.902 -2.349 -5.221 1.00 0.00 C ATOM 328 CG1 VAL A 28 9.682 -1.154 -6.137 1.00 0.00 C ATOM 329 CG2 VAL A 28 9.576 -1.993 -3.777 1.00 0.00 C ATOM 0 H VAL A 28 9.799 -5.266 -4.724 1.00 0.00 H new ATOM 0 HA VAL A 28 8.047 -3.253 -5.881 1.00 0.00 H new ATOM 0 HB VAL A 28 10.956 -2.625 -5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 28 10.272 -0.309 -5.781 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.991 -1.411 -7.150 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.626 -0.885 -6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.174 -1.135 -3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.518 -1.746 -3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.802 -2.843 -3.133 1.00 0.00 H new ATOM 339 N ASN A 29 8.922 -4.029 -8.074 1.00 0.00 N ATOM 340 CA ASN A 29 9.383 -4.466 -9.384 1.00 0.00 C ATOM 341 C ASN A 29 9.268 -3.329 -10.400 1.00 0.00 C ATOM 342 O ASN A 29 8.175 -2.821 -10.652 1.00 0.00 O ATOM 343 CB ASN A 29 8.577 -5.675 -9.863 1.00 0.00 C ATOM 344 CG ASN A 29 9.438 -6.702 -10.574 1.00 0.00 C ATOM 345 OD1 ASN A 29 9.662 -7.799 -10.064 1.00 0.00 O ATOM 346 ND2 ASN A 29 9.923 -6.351 -11.759 1.00 0.00 N ATOM 0 H ASN A 29 7.959 -3.694 -8.061 1.00 0.00 H new ATOM 0 HA ASN A 29 10.430 -4.755 -9.295 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.089 -6.144 -9.009 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.788 -5.338 -10.536 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.507 -7.002 -12.284 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.712 -5.430 -12.144 1.00 0.00 H new ATOM 353 N LEU A 30 10.398 -2.929 -10.979 1.00 0.00 N ATOM 354 CA LEU A 30 10.412 -1.847 -11.960 1.00 0.00 C ATOM 355 C LEU A 30 10.539 -2.391 -13.380 1.00 0.00 C ATOM 356 O LEU A 30 11.402 -1.958 -14.146 1.00 0.00 O ATOM 357 CB LEU A 30 11.562 -0.883 -11.667 1.00 0.00 C ATOM 358 CG LEU A 30 11.305 0.576 -12.055 1.00 0.00 C ATOM 359 CD1 LEU A 30 10.563 1.298 -10.942 1.00 0.00 C ATOM 360 CD2 LEU A 30 12.616 1.282 -12.371 1.00 0.00 C ATOM 0 H LEU A 30 11.313 -3.337 -10.786 1.00 0.00 H new ATOM 0 HA LEU A 30 9.465 -1.312 -11.883 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.787 -0.925 -10.601 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.450 -1.231 -12.194 1.00 0.00 H new ATOM 0 HG LEU A 30 10.683 0.592 -12.950 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.388 2.334 -11.233 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.607 0.805 -10.762 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.161 1.274 -10.031 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.415 2.318 -12.645 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.263 1.258 -11.494 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.110 0.777 -13.201 1.00 0.00 H new ATOM 372 N ASN A 31 9.674 -3.336 -13.728 1.00 0.00 N ATOM 373 CA ASN A 31 9.692 -3.932 -15.060 1.00 0.00 C ATOM 374 C ASN A 31 8.328 -4.518 -15.413 1.00 0.00 C ATOM 375 O ASN A 31 8.014 -5.622 -14.922 1.00 0.00 O ATOM 376 CB ASN A 31 10.766 -5.018 -15.143 1.00 0.00 C ATOM 377 CG ASN A 31 12.025 -4.535 -15.839 1.00 0.00 C ATOM 378 OD1 ASN A 31 12.146 -4.623 -17.061 1.00 0.00 O ATOM 379 ND2 ASN A 31 12.970 -4.021 -15.061 1.00 0.00 N ATOM 380 OXT ASN A 31 7.586 -3.867 -16.179 1.00 0.00 O ATOM 0 H ASN A 31 8.953 -3.706 -13.109 1.00 0.00 H new ATOM 0 HA ASN A 31 9.926 -3.146 -15.779 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.017 -5.355 -14.137 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.367 -5.880 -15.677 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.839 -3.679 -15.472 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.827 -3.968 -14.052 1.00 0.00 H new TER 387 ASN A 31