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 Set 1.1: A 5 THR OG1 : rot 180:sc= 0.0392 USER MOD Set 1.2: A 13 SER OG : rot -140:sc=-0.00242 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.554 X(o=-0.55,f=-0.15) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -80:sc= 1.08 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 29 ASN : amide:sc= -0.024 K(o=-0.024,f=-0.9) USER MOD Single : A 31 ASN : amide:sc= 0.297 X(o=0.3,f=-0.0012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.099 11.123 -2.059 1.00 0.00 N ATOM 2 CA GLY A 1 13.858 10.000 -2.677 1.00 0.00 C ATOM 3 C GLY A 1 15.249 9.848 -2.092 1.00 0.00 C ATOM 4 O GLY A 1 16.239 9.808 -2.822 1.00 0.00 O ATOM 0 H1 GLY A 1 12.156 11.185 -2.493 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.000 10.954 -1.038 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.611 12.015 -2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.305 9.071 -2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.935 10.166 -3.752 1.00 0.00 H new ATOM 10 N SER A 2 15.319 9.767 -0.768 1.00 0.00 N ATOM 11 CA SER A 2 16.595 9.620 -0.074 1.00 0.00 C ATOM 12 C SER A 2 16.414 8.919 1.275 1.00 0.00 C ATOM 13 O SER A 2 17.352 8.323 1.803 1.00 0.00 O ATOM 14 CB SER A 2 17.247 10.990 0.125 1.00 0.00 C ATOM 15 OG SER A 2 16.444 11.826 0.941 1.00 0.00 O ATOM 0 H SER A 2 14.507 9.801 -0.152 1.00 0.00 H new ATOM 0 HA SER A 2 17.247 9.001 -0.691 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.229 10.866 0.582 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.404 11.465 -0.843 1.00 0.00 H new ATOM 0 HG SER A 2 16.885 12.694 1.053 1.00 0.00 H new ATOM 21 N GLN A 3 15.204 8.995 1.826 1.00 0.00 N ATOM 22 CA GLN A 3 14.902 8.368 3.109 1.00 0.00 C ATOM 23 C GLN A 3 13.544 7.659 3.071 1.00 0.00 C ATOM 24 O GLN A 3 13.305 6.718 3.827 1.00 0.00 O ATOM 25 CB GLN A 3 14.921 9.417 4.222 1.00 0.00 C ATOM 26 CG GLN A 3 15.422 8.882 5.554 1.00 0.00 C ATOM 27 CD GLN A 3 16.802 9.401 5.914 1.00 0.00 C ATOM 28 OE1 GLN A 3 17.660 8.645 6.368 1.00 0.00 O ATOM 29 NE2 GLN A 3 17.022 10.696 5.717 1.00 0.00 N ATOM 0 H GLN A 3 14.416 9.486 1.402 1.00 0.00 H new ATOM 0 HA GLN A 3 15.667 7.619 3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 3 15.553 10.250 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 3 13.914 9.812 4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 3 14.718 9.158 6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 3 15.447 7.793 5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 3 16.282 11.287 5.338 1.00 0.00 H new ATOM 0 HE22 GLN A 3 17.931 11.099 5.944 1.00 0.00 H new ATOM 38 N ILE A 4 12.662 8.115 2.182 1.00 0.00 N ATOM 39 CA ILE A 4 11.340 7.539 2.025 1.00 0.00 C ATOM 40 C ILE A 4 11.421 6.031 1.759 1.00 0.00 C ATOM 41 O ILE A 4 12.509 5.455 1.740 1.00 0.00 O ATOM 42 CB ILE A 4 10.609 8.264 0.870 1.00 0.00 C ATOM 43 CG1 ILE A 4 9.097 8.108 0.987 1.00 0.00 C ATOM 44 CG2 ILE A 4 11.105 7.784 -0.490 1.00 0.00 C ATOM 45 CD1 ILE A 4 8.531 8.712 2.250 1.00 0.00 C ATOM 0 H ILE A 4 12.851 8.895 1.553 1.00 0.00 H new ATOM 0 HA ILE A 4 10.780 7.673 2.950 1.00 0.00 H new ATOM 0 HB ILE A 4 10.842 9.326 0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.622 8.576 0.124 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.844 7.048 0.954 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.571 8.313 -1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 4 12.173 7.982 -0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.926 6.713 -0.585 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.451 8.566 2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.979 8.228 3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.754 9.779 2.275 1.00 0.00 H new ATOM 57 N THR A 5 10.269 5.400 1.559 1.00 0.00 N ATOM 58 CA THR A 5 10.205 3.969 1.294 1.00 0.00 C ATOM 59 C THR A 5 10.720 3.647 -0.100 1.00 0.00 C ATOM 60 O THR A 5 11.332 2.606 -0.330 1.00 0.00 O ATOM 61 CB THR A 5 8.766 3.481 1.438 1.00 0.00 C ATOM 62 OG1 THR A 5 7.866 4.378 0.805 1.00 0.00 O ATOM 63 CG2 THR A 5 8.329 3.323 2.878 1.00 0.00 C ATOM 0 H THR A 5 9.360 5.863 1.576 1.00 0.00 H new ATOM 0 HA THR A 5 10.839 3.459 2.019 1.00 0.00 H new ATOM 0 HB THR A 5 8.743 2.501 0.962 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.949 4.047 0.907 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.297 2.974 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.973 2.598 3.376 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.402 4.284 3.388 1.00 0.00 H new ATOM 71 N GLY A 6 10.463 4.557 -1.020 1.00 0.00 N ATOM 72 CA GLY A 6 10.898 4.378 -2.391 1.00 0.00 C ATOM 73 C GLY A 6 9.788 4.611 -3.395 1.00 0.00 C ATOM 74 O GLY A 6 9.842 5.555 -4.183 1.00 0.00 O ATOM 0 H GLY A 6 9.957 5.425 -0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.719 5.064 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.287 3.367 -2.515 1.00 0.00 H new ATOM 78 N THR A 7 8.781 3.745 -3.373 1.00 0.00 N ATOM 79 CA THR A 7 7.660 3.862 -4.296 1.00 0.00 C ATOM 80 C THR A 7 6.594 4.814 -3.764 1.00 0.00 C ATOM 81 O THR A 7 6.344 5.869 -4.344 1.00 0.00 O ATOM 82 CB THR A 7 7.059 2.480 -4.581 1.00 0.00 C ATOM 83 OG1 THR A 7 8.082 1.552 -4.907 1.00 0.00 O ATOM 84 CG2 THR A 7 6.061 2.486 -5.722 1.00 0.00 C ATOM 0 H THR A 7 8.718 2.957 -2.728 1.00 0.00 H new ATOM 0 HA THR A 7 8.037 4.280 -5.229 1.00 0.00 H new ATOM 0 HB THR A 7 6.538 2.192 -3.668 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.683 0.675 -5.085 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.674 1.478 -5.872 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.238 3.159 -5.482 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.553 2.825 -6.634 1.00 0.00 H new ATOM 92 N CYS A 8 5.921 4.398 -2.705 1.00 0.00 N ATOM 93 CA CYS A 8 4.822 5.161 -2.132 1.00 0.00 C ATOM 94 C CYS A 8 5.279 6.418 -1.394 1.00 0.00 C ATOM 95 O CYS A 8 6.313 6.409 -0.727 1.00 0.00 O ATOM 96 CB CYS A 8 4.079 4.259 -1.166 1.00 0.00 C ATOM 97 SG CYS A 8 3.078 3.000 -1.994 1.00 0.00 S ATOM 0 H CYS A 8 6.119 3.524 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 8 4.186 5.495 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.798 3.769 -0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.434 4.868 -0.533 1.00 0.00 H new ATOM 102 N PRO A 9 4.511 7.533 -1.508 1.00 0.00 N ATOM 103 CA PRO A 9 4.863 8.791 -0.846 1.00 0.00 C ATOM 104 C PRO A 9 4.916 8.673 0.674 1.00 0.00 C ATOM 105 O PRO A 9 4.658 7.618 1.253 1.00 0.00 O ATOM 106 CB PRO A 9 3.767 9.773 -1.282 1.00 0.00 C ATOM 107 CG PRO A 9 2.646 8.931 -1.762 1.00 0.00 C ATOM 108 CD PRO A 9 3.258 7.668 -2.292 1.00 0.00 C ATOM 0 HA PRO A 9 5.865 9.114 -1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.454 10.406 -0.451 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.125 10.436 -2.070 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.949 8.714 -0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.081 9.444 -2.540 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.600 6.812 -2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.459 7.738 -3.361 1.00 0.00 H new ATOM 116 N SER A 10 5.215 9.799 1.295 1.00 0.00 N ATOM 117 CA SER A 10 5.276 9.916 2.742 1.00 0.00 C ATOM 118 C SER A 10 4.006 9.464 3.415 1.00 0.00 C ATOM 119 O SER A 10 4.030 8.652 4.341 1.00 0.00 O ATOM 120 CB SER A 10 5.575 11.346 3.153 1.00 0.00 C ATOM 121 OG SER A 10 6.909 11.707 2.838 1.00 0.00 O ATOM 0 H SER A 10 5.425 10.668 0.804 1.00 0.00 H new ATOM 0 HA SER A 10 6.082 9.258 3.068 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.885 12.023 2.649 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.409 11.461 4.224 1.00 0.00 H new ATOM 0 HG SER A 10 7.071 12.634 3.113 1.00 0.00 H new ATOM 127 N GLY A 11 2.898 10.022 2.968 1.00 0.00 N ATOM 128 CA GLY A 11 1.611 9.706 3.548 1.00 0.00 C ATOM 129 C GLY A 11 1.400 8.223 3.673 1.00 0.00 C ATOM 130 O GLY A 11 0.842 7.753 4.659 1.00 0.00 O ATOM 0 H GLY A 11 2.865 10.697 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.533 10.168 4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.820 10.134 2.932 1.00 0.00 H new ATOM 134 N CYS A 12 1.874 7.476 2.689 1.00 0.00 N ATOM 135 CA CYS A 12 1.746 6.037 2.732 1.00 0.00 C ATOM 136 C CYS A 12 2.703 5.465 3.762 1.00 0.00 C ATOM 137 O CYS A 12 2.405 4.455 4.393 1.00 0.00 O ATOM 138 CB CYS A 12 2.003 5.398 1.360 1.00 0.00 C ATOM 139 SG CYS A 12 0.536 5.191 0.284 1.00 0.00 S ATOM 0 H CYS A 12 2.345 7.841 1.861 1.00 0.00 H new ATOM 0 HA CYS A 12 0.720 5.803 3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.735 6.006 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.455 4.419 1.516 1.00 0.00 H new ATOM 144 N SER A 13 3.854 6.116 3.957 1.00 0.00 N ATOM 145 CA SER A 13 4.812 5.637 4.939 1.00 0.00 C ATOM 146 C SER A 13 4.202 5.798 6.311 1.00 0.00 C ATOM 147 O SER A 13 4.210 4.880 7.131 1.00 0.00 O ATOM 148 CB SER A 13 6.131 6.406 4.843 1.00 0.00 C ATOM 149 OG SER A 13 6.565 6.514 3.498 1.00 0.00 O ATOM 0 H SER A 13 4.135 6.959 3.456 1.00 0.00 H new ATOM 0 HA SER A 13 5.037 4.587 4.749 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.006 7.402 5.269 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.894 5.900 5.434 1.00 0.00 H new ATOM 0 HG SER A 13 7.537 6.392 3.457 1.00 0.00 H new ATOM 155 N GLY A 14 3.618 6.963 6.527 1.00 0.00 N ATOM 156 CA GLY A 14 2.941 7.216 7.781 1.00 0.00 C ATOM 157 C GLY A 14 1.507 6.723 7.789 1.00 0.00 C ATOM 158 O GLY A 14 1.209 5.689 8.386 1.00 0.00 O ATOM 0 H GLY A 14 3.599 7.736 5.861 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.490 6.732 8.588 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.953 8.287 7.984 1.00 0.00 H new ATOM 162 N ASP A 15 0.613 7.452 7.123 1.00 0.00 N ATOM 163 CA ASP A 15 -0.782 7.042 7.074 1.00 0.00 C ATOM 164 C ASP A 15 -0.993 6.026 5.972 1.00 0.00 C ATOM 165 O ASP A 15 -1.056 6.358 4.789 1.00 0.00 O ATOM 166 CB ASP A 15 -1.709 8.226 6.875 1.00 0.00 C ATOM 167 CG ASP A 15 -1.545 9.281 7.951 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.433 8.907 9.137 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.527 10.482 7.607 1.00 0.00 O ATOM 0 H ASP A 15 0.827 8.313 6.620 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.024 6.587 8.034 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.517 8.674 5.900 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.742 7.877 6.868 1.00 0.00 H new ATOM 174 N CYS A 16 -1.119 4.794 6.384 1.00 0.00 N ATOM 175 CA CYS A 16 -1.343 3.694 5.465 1.00 0.00 C ATOM 176 C CYS A 16 -2.791 3.661 4.994 1.00 0.00 C ATOM 177 O CYS A 16 -3.579 2.854 5.488 1.00 0.00 O ATOM 178 CB CYS A 16 -0.943 2.369 6.118 1.00 0.00 C ATOM 179 SG CYS A 16 -0.743 0.984 4.947 1.00 0.00 S ATOM 0 H CYS A 16 -1.070 4.517 7.364 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.717 3.845 4.586 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.006 2.511 6.657 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.698 2.099 6.856 1.00 0.00 H new ATOM 184 N TYR A 17 -3.156 4.517 4.043 1.00 0.00 N ATOM 185 CA TYR A 17 -4.521 4.519 3.555 1.00 0.00 C ATOM 186 C TYR A 17 -4.750 3.279 2.706 1.00 0.00 C ATOM 187 O TYR A 17 -3.800 2.635 2.263 1.00 0.00 O ATOM 188 CB TYR A 17 -4.858 5.793 2.772 1.00 0.00 C ATOM 189 CG TYR A 17 -3.746 6.337 1.915 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.614 5.909 0.612 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.853 7.285 2.391 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.623 6.399 -0.207 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.850 7.786 1.581 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.740 7.340 0.280 1.00 0.00 C ATOM 195 OH TYR A 17 -0.745 7.839 -0.532 1.00 0.00 O ATOM 0 H TYR A 17 -2.538 5.201 3.607 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.191 4.503 4.415 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.719 5.591 2.135 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.159 6.565 3.480 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.303 5.173 0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.942 7.637 3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.537 6.049 -1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.158 8.521 1.964 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.001 7.202 -0.567 1.00 0.00 H new ATOM 205 N PRO A 18 -6.014 2.892 2.516 1.00 0.00 N ATOM 206 CA PRO A 18 -6.363 1.685 1.771 1.00 0.00 C ATOM 207 C PRO A 18 -5.684 1.550 0.420 1.00 0.00 C ATOM 208 O PRO A 18 -5.269 0.450 0.053 1.00 0.00 O ATOM 209 CB PRO A 18 -7.879 1.791 1.623 1.00 0.00 C ATOM 210 CG PRO A 18 -8.307 2.572 2.816 1.00 0.00 C ATOM 211 CD PRO A 18 -7.207 3.570 3.058 1.00 0.00 C ATOM 0 HA PRO A 18 -6.024 0.793 2.298 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.155 2.295 0.697 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.347 0.807 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.259 3.072 2.637 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.446 1.923 3.681 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.400 4.514 2.549 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.095 3.797 4.118 1.00 0.00 H new ATOM 219 N GLU A 19 -5.609 2.622 -0.352 1.00 0.00 N ATOM 220 CA GLU A 19 -5.021 2.506 -1.678 1.00 0.00 C ATOM 221 C GLU A 19 -3.511 2.344 -1.623 1.00 0.00 C ATOM 222 O GLU A 19 -2.888 2.086 -2.655 1.00 0.00 O ATOM 223 CB GLU A 19 -5.391 3.698 -2.572 1.00 0.00 C ATOM 224 CG GLU A 19 -6.790 3.606 -3.154 1.00 0.00 C ATOM 225 CD GLU A 19 -7.021 2.312 -3.908 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.192 1.975 -4.780 1.00 0.00 O ATOM 227 OE2 GLU A 19 -8.031 1.633 -3.627 1.00 0.00 O ATOM 0 H GLU A 19 -5.936 3.554 -0.096 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.441 1.602 -2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.307 4.617 -1.992 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.671 3.768 -3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.521 3.689 -2.350 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.957 4.449 -3.825 1.00 0.00 H new ATOM 234 N CYS A 20 -2.905 2.444 -0.438 1.00 0.00 N ATOM 235 CA CYS A 20 -1.467 2.243 -0.361 1.00 0.00 C ATOM 236 C CYS A 20 -1.168 0.773 -0.674 1.00 0.00 C ATOM 237 O CYS A 20 -1.689 -0.116 -0.001 1.00 0.00 O ATOM 238 CB CYS A 20 -0.929 2.593 1.038 1.00 0.00 C ATOM 239 SG CYS A 20 -0.908 4.373 1.464 1.00 0.00 S ATOM 0 H CYS A 20 -3.369 2.654 0.445 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.976 2.898 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.532 2.069 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.087 2.207 1.122 1.00 0.00 H new ATOM 244 N PRO A 21 -0.336 0.476 -1.686 1.00 0.00 N ATOM 245 CA PRO A 21 -0.012 -0.907 -2.033 1.00 0.00 C ATOM 246 C PRO A 21 0.655 -1.652 -0.873 1.00 0.00 C ATOM 247 O PRO A 21 1.027 -1.051 0.134 1.00 0.00 O ATOM 248 CB PRO A 21 0.932 -0.797 -3.236 1.00 0.00 C ATOM 249 CG PRO A 21 1.352 0.632 -3.307 1.00 0.00 C ATOM 250 CD PRO A 21 0.313 1.443 -2.576 1.00 0.00 C ATOM 0 HA PRO A 21 -0.910 -1.482 -2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.796 -1.451 -3.114 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.429 -1.101 -4.154 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.334 0.767 -2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.433 0.957 -4.344 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.767 2.259 -2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.402 1.891 -3.267 1.00 0.00 H new ATOM 258 N PRO A 22 0.789 -2.982 -0.991 1.00 0.00 N ATOM 259 CA PRO A 22 1.380 -3.823 0.051 1.00 0.00 C ATOM 260 C PRO A 22 2.830 -3.488 0.369 1.00 0.00 C ATOM 261 O PRO A 22 3.638 -3.204 -0.513 1.00 0.00 O ATOM 262 CB PRO A 22 1.293 -5.236 -0.519 1.00 0.00 C ATOM 263 CG PRO A 22 1.160 -5.036 -1.982 1.00 0.00 C ATOM 264 CD PRO A 22 0.350 -3.784 -2.135 1.00 0.00 C ATOM 0 HA PRO A 22 0.851 -3.682 0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.182 -5.818 -0.277 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.438 -5.777 -0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.136 -4.934 -2.456 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.665 -5.885 -2.452 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.551 -3.284 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.721 -3.986 -2.102 1.00 0.00 H new ATOM 272 N GLY A 23 3.131 -3.545 1.652 1.00 0.00 N ATOM 273 CA GLY A 23 4.477 -3.269 2.133 1.00 0.00 C ATOM 274 C GLY A 23 4.936 -1.859 1.828 1.00 0.00 C ATOM 275 O GLY A 23 6.128 -1.563 1.887 1.00 0.00 O ATOM 0 H GLY A 23 2.461 -3.780 2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.513 -3.432 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.171 -3.977 1.680 1.00 0.00 H new ATOM 279 N CYS A 24 3.989 -0.983 1.514 1.00 0.00 N ATOM 280 CA CYS A 24 4.332 0.401 1.219 1.00 0.00 C ATOM 281 C CYS A 24 4.470 1.211 2.501 1.00 0.00 C ATOM 282 O CYS A 24 5.372 2.037 2.623 1.00 0.00 O ATOM 283 CB CYS A 24 3.321 1.055 0.283 1.00 0.00 C ATOM 284 SG CYS A 24 3.953 1.274 -1.404 1.00 0.00 S ATOM 0 H CYS A 24 2.994 -1.202 1.458 1.00 0.00 H new ATOM 0 HA CYS A 24 5.294 0.389 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.418 0.446 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.036 2.026 0.687 1.00 0.00 H new ATOM 289 N CYS A 25 3.564 0.992 3.447 1.00 0.00 N ATOM 290 CA CYS A 25 3.590 1.729 4.698 1.00 0.00 C ATOM 291 C CYS A 25 4.468 1.041 5.727 1.00 0.00 C ATOM 292 O CYS A 25 4.482 -0.185 5.832 1.00 0.00 O ATOM 293 CB CYS A 25 2.175 1.876 5.256 1.00 0.00 C ATOM 294 SG CYS A 25 1.172 0.347 5.243 1.00 0.00 S ATOM 0 H CYS A 25 2.807 0.313 3.369 1.00 0.00 H new ATOM 0 HA CYS A 25 4.006 2.715 4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.242 2.239 6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.652 2.640 4.681 1.00 0.00 H new ATOM 299 N GLY A 26 5.205 1.846 6.481 1.00 0.00 N ATOM 300 CA GLY A 26 6.086 1.311 7.494 1.00 0.00 C ATOM 301 C GLY A 26 6.596 2.385 8.430 1.00 0.00 C ATOM 302 O GLY A 26 7.791 2.681 8.462 1.00 0.00 O ATOM 0 H GLY A 26 5.206 2.863 6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.557 0.551 8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.931 0.817 7.015 1.00 0.00 H new ATOM 306 N GLN A 27 5.680 2.971 9.189 1.00 0.00 N ATOM 307 CA GLN A 27 6.024 4.030 10.136 1.00 0.00 C ATOM 308 C GLN A 27 6.852 3.504 11.306 1.00 0.00 C ATOM 309 O GLN A 27 7.295 4.274 12.159 1.00 0.00 O ATOM 310 CB GLN A 27 4.753 4.705 10.657 1.00 0.00 C ATOM 311 CG GLN A 27 3.888 3.801 11.523 1.00 0.00 C ATOM 312 CD GLN A 27 2.484 3.634 10.972 1.00 0.00 C ATOM 313 OE1 GLN A 27 2.290 3.053 9.904 1.00 0.00 O ATOM 314 NE2 GLN A 27 1.497 4.145 11.698 1.00 0.00 N ATOM 0 H GLN A 27 4.689 2.732 9.169 1.00 0.00 H new ATOM 0 HA GLN A 27 6.633 4.760 9.603 1.00 0.00 H new ATOM 0 HB2 GLN A 27 5.032 5.587 11.234 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.163 5.052 9.809 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.361 2.822 11.605 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.832 4.214 12.530 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.703 4.619 12.578 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.532 4.064 11.376 1.00 0.00 H new ATOM 323 N VAL A 28 7.052 2.196 11.344 1.00 0.00 N ATOM 324 CA VAL A 28 7.826 1.568 12.407 1.00 0.00 C ATOM 325 C VAL A 28 8.783 0.519 11.846 1.00 0.00 C ATOM 326 O VAL A 28 8.486 -0.677 11.859 1.00 0.00 O ATOM 327 CB VAL A 28 6.910 0.904 13.456 1.00 0.00 C ATOM 328 CG1 VAL A 28 7.729 0.374 14.625 1.00 0.00 C ATOM 329 CG2 VAL A 28 5.843 1.880 13.940 1.00 0.00 C ATOM 0 H VAL A 28 6.688 1.545 10.648 1.00 0.00 H new ATOM 0 HA VAL A 28 8.400 2.360 12.888 1.00 0.00 H new ATOM 0 HB VAL A 28 6.406 0.061 12.983 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.065 -0.090 15.354 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.444 -0.365 14.263 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.266 1.197 15.096 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.209 1.389 14.679 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.322 2.748 14.392 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.234 2.201 13.095 1.00 0.00 H new ATOM 339 N ASN A 29 9.930 0.974 11.352 1.00 0.00 N ATOM 340 CA ASN A 29 10.932 0.074 10.783 1.00 0.00 C ATOM 341 C ASN A 29 11.634 -0.726 11.878 1.00 0.00 C ATOM 342 O ASN A 29 11.926 -0.203 12.953 1.00 0.00 O ATOM 343 CB ASN A 29 11.971 0.854 9.964 1.00 0.00 C ATOM 344 CG ASN A 29 12.844 -0.055 9.121 1.00 0.00 C ATOM 345 OD1 ASN A 29 12.397 -1.101 8.651 1.00 0.00 O ATOM 346 ND2 ASN A 29 14.096 0.340 8.927 1.00 0.00 N ATOM 0 H ASN A 29 10.190 1.960 11.333 1.00 0.00 H new ATOM 0 HA ASN A 29 10.411 -0.618 10.121 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.459 1.565 9.316 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.600 1.434 10.639 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.730 -0.231 8.369 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.424 1.215 9.336 1.00 0.00 H new ATOM 353 N LEU A 30 11.905 -1.999 11.594 1.00 0.00 N ATOM 354 CA LEU A 30 12.575 -2.872 12.553 1.00 0.00 C ATOM 355 C LEU A 30 14.062 -2.988 12.231 1.00 0.00 C ATOM 356 O LEU A 30 14.662 -4.049 12.401 1.00 0.00 O ATOM 357 CB LEU A 30 11.935 -4.263 12.551 1.00 0.00 C ATOM 358 CG LEU A 30 10.496 -4.322 13.069 1.00 0.00 C ATOM 359 CD1 LEU A 30 9.521 -3.837 12.005 1.00 0.00 C ATOM 360 CD2 LEU A 30 10.146 -5.738 13.511 1.00 0.00 C ATOM 0 H LEU A 30 11.671 -2.447 10.708 1.00 0.00 H new ATOM 0 HA LEU A 30 12.464 -2.432 13.544 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.953 -4.652 11.533 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.549 -4.928 13.157 1.00 0.00 H new ATOM 0 HG LEU A 30 10.415 -3.661 13.932 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.504 -3.887 12.394 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.757 -2.807 11.738 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.603 -4.469 11.121 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.119 -5.762 13.876 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.246 -6.418 12.665 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.822 -6.048 14.308 1.00 0.00 H new ATOM 372 N ASN A 31 14.649 -1.891 11.762 1.00 0.00 N ATOM 373 CA ASN A 31 16.064 -1.875 11.413 1.00 0.00 C ATOM 374 C ASN A 31 16.677 -0.504 11.676 1.00 0.00 C ATOM 375 O ASN A 31 15.923 0.419 12.052 1.00 0.00 O ATOM 376 CB ASN A 31 16.249 -2.255 9.942 1.00 0.00 C ATOM 377 CG ASN A 31 17.518 -3.049 9.704 1.00 0.00 C ATOM 378 OD1 ASN A 31 17.478 -4.266 9.524 1.00 0.00 O ATOM 379 ND2 ASN A 31 18.654 -2.361 9.701 1.00 0.00 N ATOM 380 OXT ASN A 31 17.906 -0.362 11.503 1.00 0.00 O ATOM 0 H ASN A 31 14.167 -1.004 11.615 1.00 0.00 H new ATOM 0 HA ASN A 31 16.575 -2.606 12.040 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.391 -2.839 9.610 1.00 0.00 H new ATOM 0 HB3 ASN A 31 16.272 -1.349 9.336 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.540 -2.841 9.545 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.640 -1.353 9.855 1.00 0.00 H new TER 387 ASN A 31