USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 49:sc= 0.209 USER MOD Single : A 3 GLN : amide:sc= -0.072 X(o=-0.072,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.499 USER MOD Single : A 7 THR OG1 : rot 1:sc= 0.35 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -81:sc= 1.01 USER MOD Single : A 27 GLN : amide:sc= -0.393 K(o=-0.39,f=-2.9!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 31 ASN : amide:sc= -0.262 K(o=-0.26,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.514 6.934 -17.060 1.00 0.00 N ATOM 2 CA GLY A 1 11.523 7.316 -16.030 1.00 0.00 C ATOM 3 C GLY A 1 11.555 6.350 -14.862 1.00 0.00 C ATOM 4 O GLY A 1 12.437 5.495 -14.776 1.00 0.00 O ATOM 0 H1 GLY A 1 10.532 7.625 -17.837 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.739 5.989 -17.432 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.567 6.921 -16.630 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.510 7.357 -16.491 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.301 8.318 -15.663 1.00 0.00 H new ATOM 10 N SER A 2 10.586 6.486 -13.961 1.00 0.00 N ATOM 11 CA SER A 2 10.500 5.619 -12.794 1.00 0.00 C ATOM 12 C SER A 2 10.055 4.218 -13.192 1.00 0.00 C ATOM 13 O SER A 2 8.948 4.026 -13.692 1.00 0.00 O ATOM 14 CB SER A 2 9.526 6.203 -11.768 1.00 0.00 C ATOM 15 OG SER A 2 8.282 6.520 -12.371 1.00 0.00 O ATOM 0 H SER A 2 9.850 7.189 -14.018 1.00 0.00 H new ATOM 0 HA SER A 2 11.492 5.554 -12.347 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.371 5.488 -10.960 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.957 7.099 -11.322 1.00 0.00 H new ATOM 0 HG SER A 2 7.970 5.755 -12.898 1.00 0.00 H new ATOM 21 N GLN A 3 10.929 3.243 -12.967 1.00 0.00 N ATOM 22 CA GLN A 3 10.627 1.855 -13.301 1.00 0.00 C ATOM 23 C GLN A 3 11.127 0.900 -12.216 1.00 0.00 C ATOM 24 O GLN A 3 10.685 -0.247 -12.143 1.00 0.00 O ATOM 25 CB GLN A 3 11.234 1.485 -14.657 1.00 0.00 C ATOM 26 CG GLN A 3 10.348 0.565 -15.483 1.00 0.00 C ATOM 27 CD GLN A 3 10.993 0.152 -16.791 1.00 0.00 C ATOM 28 OE1 GLN A 3 11.099 -1.036 -17.097 1.00 0.00 O ATOM 29 NE2 GLN A 3 11.429 1.135 -17.570 1.00 0.00 N ATOM 0 H GLN A 3 11.851 3.387 -12.555 1.00 0.00 H new ATOM 0 HA GLN A 3 9.543 1.756 -13.362 1.00 0.00 H new ATOM 0 HB2 GLN A 3 11.426 2.397 -15.222 1.00 0.00 H new ATOM 0 HB3 GLN A 3 12.198 1.001 -14.496 1.00 0.00 H new ATOM 0 HG2 GLN A 3 10.114 -0.326 -14.901 1.00 0.00 H new ATOM 0 HG3 GLN A 3 9.403 1.067 -15.691 1.00 0.00 H new ATOM 0 HE21 GLN A 3 11.320 2.106 -17.276 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.873 0.920 -18.463 1.00 0.00 H new ATOM 38 N ILE A 4 12.045 1.370 -11.369 1.00 0.00 N ATOM 39 CA ILE A 4 12.582 0.550 -10.299 1.00 0.00 C ATOM 40 C ILE A 4 11.996 0.955 -8.950 1.00 0.00 C ATOM 41 O ILE A 4 11.810 0.117 -8.068 1.00 0.00 O ATOM 42 CB ILE A 4 14.121 0.634 -10.212 1.00 0.00 C ATOM 43 CG1 ILE A 4 14.747 0.806 -11.601 1.00 0.00 C ATOM 44 CG2 ILE A 4 14.667 -0.611 -9.532 1.00 0.00 C ATOM 45 CD1 ILE A 4 15.522 2.097 -11.754 1.00 0.00 C ATOM 0 H ILE A 4 12.427 2.315 -11.409 1.00 0.00 H new ATOM 0 HA ILE A 4 12.301 -0.476 -10.535 1.00 0.00 H new ATOM 0 HB ILE A 4 14.385 1.510 -9.619 1.00 0.00 H new ATOM 0 HG12 ILE A 4 15.412 -0.034 -11.798 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.959 0.772 -12.353 1.00 0.00 H new ATOM 0 HG21 ILE A 4 15.754 -0.547 -9.473 1.00 0.00 H new ATOM 0 HG22 ILE A 4 14.253 -0.688 -8.527 1.00 0.00 H new ATOM 0 HG23 ILE A 4 14.386 -1.493 -10.108 1.00 0.00 H new ATOM 0 HD11 ILE A 4 15.938 2.155 -12.760 1.00 0.00 H new ATOM 0 HD12 ILE A 4 14.855 2.943 -11.588 1.00 0.00 H new ATOM 0 HD13 ILE A 4 16.331 2.124 -11.024 1.00 0.00 H new ATOM 57 N THR A 5 11.707 2.245 -8.794 1.00 0.00 N ATOM 58 CA THR A 5 11.142 2.754 -7.548 1.00 0.00 C ATOM 59 C THR A 5 10.442 4.092 -7.766 1.00 0.00 C ATOM 60 O THR A 5 10.548 4.694 -8.833 1.00 0.00 O ATOM 61 CB THR A 5 12.231 2.897 -6.481 1.00 0.00 C ATOM 62 OG1 THR A 5 11.744 3.613 -5.361 1.00 0.00 O ATOM 63 CG2 THR A 5 13.476 3.606 -6.972 1.00 0.00 C ATOM 0 H THR A 5 11.854 2.954 -9.512 1.00 0.00 H new ATOM 0 HA THR A 5 10.401 2.034 -7.201 1.00 0.00 H new ATOM 0 HB THR A 5 12.501 1.875 -6.214 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.454 3.692 -4.690 1.00 0.00 H new ATOM 0 HG21 THR A 5 14.202 3.670 -6.161 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.908 3.049 -7.803 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.215 4.611 -7.305 1.00 0.00 H new ATOM 71 N GLY A 6 9.716 4.540 -6.747 1.00 0.00 N ATOM 72 CA GLY A 6 8.991 5.795 -6.842 1.00 0.00 C ATOM 73 C GLY A 6 7.505 5.571 -7.038 1.00 0.00 C ATOM 74 O GLY A 6 7.033 5.459 -8.170 1.00 0.00 O ATOM 0 H GLY A 6 9.616 4.056 -5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.155 6.379 -5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.384 6.380 -7.674 1.00 0.00 H new ATOM 78 N THR A 7 6.764 5.514 -5.937 1.00 0.00 N ATOM 79 CA THR A 7 5.322 5.312 -5.996 1.00 0.00 C ATOM 80 C THR A 7 4.650 5.873 -4.745 1.00 0.00 C ATOM 81 O THR A 7 4.037 6.940 -4.780 1.00 0.00 O ATOM 82 CB THR A 7 4.999 3.822 -6.183 1.00 0.00 C ATOM 83 OG1 THR A 7 5.512 3.355 -7.417 1.00 0.00 O ATOM 84 CG2 THR A 7 3.516 3.512 -6.163 1.00 0.00 C ATOM 0 H THR A 7 7.139 5.605 -4.993 1.00 0.00 H new ATOM 0 HA THR A 7 4.927 5.853 -6.856 1.00 0.00 H new ATOM 0 HB THR A 7 5.466 3.321 -5.335 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.975 4.086 -7.877 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.366 2.441 -6.301 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.093 3.817 -5.206 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.020 4.054 -6.968 1.00 0.00 H new ATOM 92 N CYS A 8 4.716 5.116 -3.661 1.00 0.00 N ATOM 93 CA CYS A 8 4.064 5.491 -2.425 1.00 0.00 C ATOM 94 C CYS A 8 4.762 6.657 -1.719 1.00 0.00 C ATOM 95 O CYS A 8 5.921 6.540 -1.323 1.00 0.00 O ATOM 96 CB CYS A 8 4.064 4.309 -1.488 1.00 0.00 C ATOM 97 SG CYS A 8 3.161 2.874 -2.122 1.00 0.00 S ATOM 0 H CYS A 8 5.221 4.231 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 8 3.052 5.805 -2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.095 4.018 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.626 4.611 -0.537 1.00 0.00 H new ATOM 102 N PRO A 9 4.063 7.802 -1.539 1.00 0.00 N ATOM 103 CA PRO A 9 4.640 8.967 -0.868 1.00 0.00 C ATOM 104 C PRO A 9 4.812 8.755 0.634 1.00 0.00 C ATOM 105 O PRO A 9 4.494 7.696 1.174 1.00 0.00 O ATOM 106 CB PRO A 9 3.638 10.094 -1.165 1.00 0.00 C ATOM 107 CG PRO A 9 2.346 9.421 -1.452 1.00 0.00 C ATOM 108 CD PRO A 9 2.666 8.050 -1.974 1.00 0.00 C ATOM 0 HA PRO A 9 5.646 9.185 -1.226 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.546 10.770 -0.315 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.964 10.693 -2.015 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.737 9.357 -0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.772 9.987 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.985 7.302 -1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.575 8.008 -3.059 1.00 0.00 H new ATOM 116 N SER A 10 5.268 9.805 1.295 1.00 0.00 N ATOM 117 CA SER A 10 5.438 9.809 2.739 1.00 0.00 C ATOM 118 C SER A 10 4.163 9.411 3.433 1.00 0.00 C ATOM 119 O SER A 10 4.165 8.617 4.374 1.00 0.00 O ATOM 120 CB SER A 10 5.857 11.182 3.227 1.00 0.00 C ATOM 121 OG SER A 10 7.097 11.577 2.665 1.00 0.00 O ATOM 0 H SER A 10 5.532 10.681 0.845 1.00 0.00 H new ATOM 0 HA SER A 10 6.217 9.085 2.977 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.090 11.911 2.967 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.935 11.175 4.314 1.00 0.00 H new ATOM 0 HG SER A 10 7.338 12.467 2.998 1.00 0.00 H new ATOM 127 N GLY A 11 3.074 9.985 2.965 1.00 0.00 N ATOM 128 CA GLY A 11 1.775 9.713 3.540 1.00 0.00 C ATOM 129 C GLY A 11 1.530 8.231 3.681 1.00 0.00 C ATOM 130 O GLY A 11 0.928 7.791 4.655 1.00 0.00 O ATOM 0 H GLY A 11 3.064 10.644 2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.702 10.189 4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.999 10.153 2.913 1.00 0.00 H new ATOM 134 N CYS A 12 2.019 7.452 2.720 1.00 0.00 N ATOM 135 CA CYS A 12 1.857 6.012 2.782 1.00 0.00 C ATOM 136 C CYS A 12 2.766 5.431 3.851 1.00 0.00 C ATOM 137 O CYS A 12 2.415 4.450 4.496 1.00 0.00 O ATOM 138 CB CYS A 12 2.148 5.335 1.437 1.00 0.00 C ATOM 139 SG CYS A 12 0.720 5.143 0.301 1.00 0.00 S ATOM 0 H CYS A 12 2.523 7.793 1.901 1.00 0.00 H new ATOM 0 HA CYS A 12 0.814 5.816 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.919 5.910 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.565 4.347 1.634 1.00 0.00 H new ATOM 144 N SER A 13 3.940 6.036 4.053 1.00 0.00 N ATOM 145 CA SER A 13 4.857 5.537 5.063 1.00 0.00 C ATOM 146 C SER A 13 4.224 5.743 6.418 1.00 0.00 C ATOM 147 O SER A 13 4.189 4.841 7.256 1.00 0.00 O ATOM 148 CB SER A 13 6.202 6.262 4.981 1.00 0.00 C ATOM 149 OG SER A 13 6.862 5.978 3.760 1.00 0.00 O ATOM 0 H SER A 13 4.267 6.854 3.539 1.00 0.00 H new ATOM 0 HA SER A 13 5.048 4.477 4.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.045 7.337 5.071 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.833 5.960 5.817 1.00 0.00 H new ATOM 0 HG SER A 13 7.718 6.455 3.732 1.00 0.00 H new ATOM 155 N GLY A 14 3.665 6.924 6.595 1.00 0.00 N ATOM 156 CA GLY A 14 2.965 7.218 7.828 1.00 0.00 C ATOM 157 C GLY A 14 1.524 6.746 7.812 1.00 0.00 C ATOM 158 O GLY A 14 1.199 5.723 8.415 1.00 0.00 O ATOM 0 H GLY A 14 3.681 7.683 5.914 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.488 6.745 8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.989 8.293 8.007 1.00 0.00 H new ATOM 162 N ASP A 15 0.657 7.481 7.120 1.00 0.00 N ATOM 163 CA ASP A 15 -0.744 7.093 7.044 1.00 0.00 C ATOM 164 C ASP A 15 -0.953 6.071 5.949 1.00 0.00 C ATOM 165 O ASP A 15 -0.993 6.396 4.763 1.00 0.00 O ATOM 166 CB ASP A 15 -1.649 8.288 6.810 1.00 0.00 C ATOM 167 CG ASP A 15 -1.405 9.408 7.800 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.659 9.200 9.005 1.00 0.00 O ATOM 169 OD2 ASP A 15 -0.963 10.495 7.371 1.00 0.00 O ATOM 0 H ASP A 15 0.896 8.333 6.613 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.009 6.653 8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.495 8.663 5.798 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.689 7.970 6.877 1.00 0.00 H new ATOM 174 N CYS A 16 -1.104 4.842 6.363 1.00 0.00 N ATOM 175 CA CYS A 16 -1.330 3.746 5.437 1.00 0.00 C ATOM 176 C CYS A 16 -2.769 3.732 4.939 1.00 0.00 C ATOM 177 O CYS A 16 -3.581 2.948 5.432 1.00 0.00 O ATOM 178 CB CYS A 16 -0.963 2.412 6.089 1.00 0.00 C ATOM 179 SG CYS A 16 -0.768 1.028 4.915 1.00 0.00 S ATOM 0 H CYS A 16 -1.075 4.565 7.344 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.685 3.895 4.571 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.033 2.536 6.643 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.734 2.152 6.814 1.00 0.00 H new ATOM 184 N TYR A 17 -3.101 4.578 3.968 1.00 0.00 N ATOM 185 CA TYR A 17 -4.456 4.597 3.458 1.00 0.00 C ATOM 186 C TYR A 17 -4.703 3.346 2.629 1.00 0.00 C ATOM 187 O TYR A 17 -3.762 2.656 2.236 1.00 0.00 O ATOM 188 CB TYR A 17 -4.746 5.864 2.646 1.00 0.00 C ATOM 189 CG TYR A 17 -3.615 6.348 1.774 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.510 5.898 0.476 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.680 7.266 2.231 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.507 6.338 -0.358 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.665 7.714 1.406 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.584 7.248 0.110 1.00 0.00 C ATOM 195 OH TYR A 17 -0.581 7.693 -0.718 1.00 0.00 O ATOM 0 H TYR A 17 -2.463 5.243 3.531 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.141 4.607 4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.615 5.679 2.015 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.017 6.663 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.230 5.184 0.105 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.746 7.635 3.244 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.444 5.972 -1.372 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.940 8.425 1.774 1.00 0.00 H new ATOM 0 HH TYR A 17 0.142 7.031 -0.741 1.00 0.00 H new ATOM 205 N PRO A 18 -5.973 3.001 2.402 1.00 0.00 N ATOM 206 CA PRO A 18 -6.339 1.788 1.674 1.00 0.00 C ATOM 207 C PRO A 18 -5.635 1.608 0.341 1.00 0.00 C ATOM 208 O PRO A 18 -5.233 0.492 0.008 1.00 0.00 O ATOM 209 CB PRO A 18 -7.849 1.929 1.487 1.00 0.00 C ATOM 210 CG PRO A 18 -8.284 2.757 2.645 1.00 0.00 C ATOM 211 CD PRO A 18 -7.164 3.730 2.886 1.00 0.00 C ATOM 0 HA PRO A 18 -6.036 0.900 2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.090 2.411 0.540 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.343 0.957 1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.216 3.278 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.463 2.139 3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.315 4.661 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.076 3.989 3.941 1.00 0.00 H new ATOM 219 N GLU A 19 -5.520 2.662 -0.449 1.00 0.00 N ATOM 220 CA GLU A 19 -4.902 2.509 -1.758 1.00 0.00 C ATOM 221 C GLU A 19 -3.395 2.319 -1.666 1.00 0.00 C ATOM 222 O GLU A 19 -2.757 2.022 -2.676 1.00 0.00 O ATOM 223 CB GLU A 19 -5.233 3.682 -2.688 1.00 0.00 C ATOM 224 CG GLU A 19 -6.619 3.595 -3.299 1.00 0.00 C ATOM 225 CD GLU A 19 -6.687 2.617 -4.456 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.031 1.557 -4.377 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.397 2.911 -5.441 1.00 0.00 O ATOM 0 H GLU A 19 -5.835 3.605 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.328 1.602 -2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.148 4.614 -2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.493 3.722 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.332 3.294 -2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.922 4.583 -3.645 1.00 0.00 H new ATOM 234 N CYS A 20 -2.811 2.437 -0.470 1.00 0.00 N ATOM 235 CA CYS A 20 -1.377 2.204 -0.361 1.00 0.00 C ATOM 236 C CYS A 20 -1.113 0.714 -0.633 1.00 0.00 C ATOM 237 O CYS A 20 -1.678 -0.142 0.047 1.00 0.00 O ATOM 238 CB CYS A 20 -0.849 2.583 1.039 1.00 0.00 C ATOM 239 SG CYS A 20 -0.802 4.377 1.422 1.00 0.00 S ATOM 0 H CYS A 20 -3.287 2.682 0.398 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.856 2.828 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.470 2.088 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.159 2.182 1.146 1.00 0.00 H new ATOM 244 N PRO A 21 -0.267 0.369 -1.621 1.00 0.00 N ATOM 245 CA PRO A 21 0.028 -1.033 -1.939 1.00 0.00 C ATOM 246 C PRO A 21 0.712 -1.760 -0.779 1.00 0.00 C ATOM 247 O PRO A 21 1.069 -1.148 0.229 1.00 0.00 O ATOM 248 CB PRO A 21 0.947 -0.959 -3.160 1.00 0.00 C ATOM 249 CG PRO A 21 1.468 0.436 -3.184 1.00 0.00 C ATOM 250 CD PRO A 21 0.434 1.298 -2.512 1.00 0.00 C ATOM 0 HA PRO A 21 -0.882 -1.601 -2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.761 -1.680 -3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.402 -1.190 -4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.423 0.501 -2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.641 0.767 -4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.894 2.115 -1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.245 1.747 -3.237 1.00 0.00 H new ATOM 258 N PRO A 22 0.882 -3.090 -0.895 1.00 0.00 N ATOM 259 CA PRO A 22 1.495 -3.913 0.150 1.00 0.00 C ATOM 260 C PRO A 22 2.942 -3.556 0.455 1.00 0.00 C ATOM 261 O PRO A 22 3.743 -3.279 -0.437 1.00 0.00 O ATOM 262 CB PRO A 22 1.425 -5.332 -0.408 1.00 0.00 C ATOM 263 CG PRO A 22 1.297 -5.143 -1.873 1.00 0.00 C ATOM 264 CD PRO A 22 0.465 -3.907 -2.038 1.00 0.00 C ATOM 0 HA PRO A 22 0.971 -3.770 1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.319 -5.903 -0.157 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.574 -5.878 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.274 -5.026 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.820 -6.004 -2.341 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.663 -3.408 -2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.602 -4.129 -2.011 1.00 0.00 H new ATOM 272 N GLY A 23 3.249 -3.592 1.736 1.00 0.00 N ATOM 273 CA GLY A 23 4.594 -3.299 2.204 1.00 0.00 C ATOM 274 C GLY A 23 5.039 -1.889 1.883 1.00 0.00 C ATOM 275 O GLY A 23 6.226 -1.577 1.965 1.00 0.00 O ATOM 0 H GLY A 23 2.585 -3.822 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.638 -3.451 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.291 -4.005 1.753 1.00 0.00 H new ATOM 279 N CYS A 24 4.092 -1.025 1.534 1.00 0.00 N ATOM 280 CA CYS A 24 4.441 0.356 1.231 1.00 0.00 C ATOM 281 C CYS A 24 4.547 1.162 2.515 1.00 0.00 C ATOM 282 O CYS A 24 5.472 1.957 2.680 1.00 0.00 O ATOM 283 CB CYS A 24 3.462 1.008 0.253 1.00 0.00 C ATOM 284 SG CYS A 24 4.201 1.300 -1.384 1.00 0.00 S ATOM 0 H CYS A 24 3.100 -1.249 1.455 1.00 0.00 H new ATOM 0 HA CYS A 24 5.412 0.346 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.585 0.371 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.118 1.956 0.667 1.00 0.00 H new ATOM 289 N CYS A 25 3.595 0.968 3.421 1.00 0.00 N ATOM 290 CA CYS A 25 3.594 1.691 4.676 1.00 0.00 C ATOM 291 C CYS A 25 4.403 0.952 5.729 1.00 0.00 C ATOM 292 O CYS A 25 4.481 -0.276 5.719 1.00 0.00 O ATOM 293 CB CYS A 25 2.163 1.881 5.173 1.00 0.00 C ATOM 294 SG CYS A 25 1.140 0.368 5.210 1.00 0.00 S ATOM 0 H CYS A 25 2.818 0.317 3.305 1.00 0.00 H new ATOM 0 HA CYS A 25 4.051 2.665 4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.198 2.300 6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.670 2.617 4.538 1.00 0.00 H new ATOM 299 N GLY A 26 5.018 1.712 6.634 1.00 0.00 N ATOM 300 CA GLY A 26 5.825 1.108 7.674 1.00 0.00 C ATOM 301 C GLY A 26 7.062 1.924 7.994 1.00 0.00 C ATOM 302 O GLY A 26 7.210 2.428 9.105 1.00 0.00 O ATOM 0 H GLY A 26 4.970 2.730 6.663 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.224 0.995 8.576 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.124 0.107 7.363 1.00 0.00 H new ATOM 306 N GLN A 27 7.947 2.039 7.007 1.00 0.00 N ATOM 307 CA GLN A 27 9.198 2.793 7.138 1.00 0.00 C ATOM 308 C GLN A 27 10.002 2.410 8.381 1.00 0.00 C ATOM 309 O GLN A 27 10.972 3.080 8.734 1.00 0.00 O ATOM 310 CB GLN A 27 8.905 4.288 7.133 1.00 0.00 C ATOM 311 CG GLN A 27 8.461 4.850 8.476 1.00 0.00 C ATOM 312 CD GLN A 27 9.496 5.758 9.112 1.00 0.00 C ATOM 313 OE1 GLN A 27 10.555 6.013 8.539 1.00 0.00 O ATOM 314 NE2 GLN A 27 9.191 6.248 10.307 1.00 0.00 N ATOM 0 H GLN A 27 7.819 1.612 6.090 1.00 0.00 H new ATOM 0 HA GLN A 27 9.817 2.535 6.279 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.800 4.819 6.809 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.129 4.491 6.395 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.533 5.405 8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.244 4.025 9.155 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.301 6.009 10.744 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.847 6.863 10.788 1.00 0.00 H new ATOM 323 N VAL A 28 9.604 1.330 9.032 1.00 0.00 N ATOM 324 CA VAL A 28 10.296 0.856 10.225 1.00 0.00 C ATOM 325 C VAL A 28 10.638 -0.626 10.108 1.00 0.00 C ATOM 326 O VAL A 28 9.964 -1.487 10.672 1.00 0.00 O ATOM 327 CB VAL A 28 9.469 1.102 11.499 1.00 0.00 C ATOM 328 CG1 VAL A 28 8.122 0.387 11.442 1.00 0.00 C ATOM 329 CG2 VAL A 28 10.257 0.692 12.736 1.00 0.00 C ATOM 0 H VAL A 28 8.803 0.762 8.756 1.00 0.00 H new ATOM 0 HA VAL A 28 11.221 1.427 10.303 1.00 0.00 H new ATOM 0 HB VAL A 28 9.264 2.171 11.562 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.566 0.584 12.359 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.552 0.751 10.587 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.284 -0.686 11.339 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.656 0.873 13.627 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.505 -0.368 12.675 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.175 1.277 12.793 1.00 0.00 H new ATOM 339 N ASN A 29 11.697 -0.910 9.365 1.00 0.00 N ATOM 340 CA ASN A 29 12.145 -2.277 9.157 1.00 0.00 C ATOM 341 C ASN A 29 13.659 -2.396 9.332 1.00 0.00 C ATOM 342 O ASN A 29 14.372 -2.828 8.426 1.00 0.00 O ATOM 343 CB ASN A 29 11.723 -2.763 7.765 1.00 0.00 C ATOM 344 CG ASN A 29 10.844 -3.998 7.824 1.00 0.00 C ATOM 345 OD1 ASN A 29 11.154 -4.961 8.526 1.00 0.00 O ATOM 346 ND2 ASN A 29 9.741 -3.976 7.086 1.00 0.00 N ATOM 0 H ASN A 29 12.265 -0.206 8.894 1.00 0.00 H new ATOM 0 HA ASN A 29 11.674 -2.909 9.910 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.188 -1.964 7.251 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.613 -2.982 7.175 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.111 -4.778 7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.523 -3.157 6.519 1.00 0.00 H new ATOM 353 N LEU A 30 14.140 -2.008 10.506 1.00 0.00 N ATOM 354 CA LEU A 30 15.565 -2.068 10.808 1.00 0.00 C ATOM 355 C LEU A 30 15.813 -1.864 12.299 1.00 0.00 C ATOM 356 O LEU A 30 15.951 -0.734 12.767 1.00 0.00 O ATOM 357 CB LEU A 30 16.314 -1.009 10.004 1.00 0.00 C ATOM 358 CG LEU A 30 17.840 -1.093 10.085 1.00 0.00 C ATOM 359 CD1 LEU A 30 18.355 -2.262 9.261 1.00 0.00 C ATOM 360 CD2 LEU A 30 18.467 0.208 9.613 1.00 0.00 C ATOM 0 H LEU A 30 13.563 -1.648 11.266 1.00 0.00 H new ATOM 0 HA LEU A 30 15.933 -3.056 10.531 1.00 0.00 H new ATOM 0 HB2 LEU A 30 16.016 -1.090 8.959 1.00 0.00 H new ATOM 0 HB3 LEU A 30 16.001 -0.024 10.349 1.00 0.00 H new ATOM 0 HG LEU A 30 18.122 -1.256 11.125 1.00 0.00 H new ATOM 0 HD11 LEU A 30 19.442 -2.306 9.331 1.00 0.00 H new ATOM 0 HD12 LEU A 30 17.929 -3.191 9.641 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.063 -2.129 8.219 1.00 0.00 H new ATOM 0 HD21 LEU A 30 19.553 0.133 9.676 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.176 0.398 8.580 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.123 1.028 10.244 1.00 0.00 H new ATOM 372 N ASN A 31 15.867 -2.965 13.042 1.00 0.00 N ATOM 373 CA ASN A 31 16.096 -2.906 14.480 1.00 0.00 C ATOM 374 C ASN A 31 14.963 -2.160 15.176 1.00 0.00 C ATOM 375 O ASN A 31 14.166 -1.505 14.470 1.00 0.00 O ATOM 376 CB ASN A 31 17.432 -2.222 14.780 1.00 0.00 C ATOM 377 CG ASN A 31 18.549 -3.216 15.024 1.00 0.00 C ATOM 378 OD1 ASN A 31 18.312 -4.418 15.151 1.00 0.00 O ATOM 379 ND2 ASN A 31 19.778 -2.717 15.096 1.00 0.00 N ATOM 380 OXT ASN A 31 14.879 -2.236 16.419 1.00 0.00 O ATOM 0 H ASN A 31 15.755 -3.909 12.671 1.00 0.00 H new ATOM 0 HA ASN A 31 16.127 -3.927 14.861 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.701 -1.575 13.945 1.00 0.00 H new ATOM 0 HB3 ASN A 31 17.321 -1.583 15.656 1.00 0.00 H new ATOM 0 HD21 ASN A 31 20.571 -3.337 15.262 1.00 0.00 H new ATOM 0 HD22 ASN A 31 19.929 -1.714 14.985 1.00 0.00 H new TER 387 ASN A 31