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 29 ASN : amide:sc= -1.56 K(o=-1.7,f=-2.5) USER MOD Set 1.2: A 31 ASN : amide:sc= -0.178 K(o=-1.7,f=-7.4!) USER MOD Set 2.1: A 5 THR OG1 : rot 41:sc= 1.24 USER MOD Set 2.2: A 17 TYR OH : rot -6:sc= -2.68! 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= -0.222 X(o=-0.22,f=0) 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.295 K(o=-0.29,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.282 15.504 10.339 1.00 0.00 N ATOM 2 CA GLY A 1 -8.881 15.380 8.911 1.00 0.00 C ATOM 3 C GLY A 1 -7.378 15.435 8.724 1.00 0.00 C ATOM 4 O GLY A 1 -6.760 16.482 8.916 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.318 15.461 10.414 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.863 14.725 10.886 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.946 16.413 10.716 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.260 14.439 8.511 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.345 16.181 8.336 1.00 0.00 H new ATOM 10 N SER A 2 -6.787 14.305 8.349 1.00 0.00 N ATOM 11 CA SER A 2 -5.347 14.228 8.136 1.00 0.00 C ATOM 12 C SER A 2 -4.943 12.846 7.632 1.00 0.00 C ATOM 13 O SER A 2 -5.712 11.890 7.732 1.00 0.00 O ATOM 14 CB SER A 2 -4.601 14.548 9.432 1.00 0.00 C ATOM 15 OG SER A 2 -3.341 15.142 9.164 1.00 0.00 O ATOM 0 H SER A 2 -7.284 13.429 8.186 1.00 0.00 H new ATOM 0 HA SER A 2 -5.078 14.964 7.378 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.201 15.222 10.044 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.460 13.634 10.009 1.00 0.00 H new ATOM 0 HG SER A 2 -2.885 15.338 10.009 1.00 0.00 H new ATOM 21 N GLN A 3 -3.731 12.746 7.096 1.00 0.00 N ATOM 22 CA GLN A 3 -3.223 11.483 6.582 1.00 0.00 C ATOM 23 C GLN A 3 -4.120 10.955 5.462 1.00 0.00 C ATOM 24 O GLN A 3 -5.319 11.229 5.432 1.00 0.00 O ATOM 25 CB GLN A 3 -3.135 10.469 7.720 1.00 0.00 C ATOM 26 CG GLN A 3 -2.238 10.916 8.863 1.00 0.00 C ATOM 27 CD GLN A 3 -2.084 9.854 9.934 1.00 0.00 C ATOM 28 OE1 GLN A 3 -2.295 10.113 11.118 1.00 0.00 O ATOM 29 NE2 GLN A 3 -1.710 8.649 9.521 1.00 0.00 N ATOM 0 H GLN A 3 -3.082 13.528 7.007 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.228 11.643 6.167 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.137 10.281 8.107 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.763 9.523 7.325 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.255 11.174 8.469 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.650 11.821 9.310 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.546 8.478 8.529 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.587 7.894 10.196 1.00 0.00 H new ATOM 38 N ILE A 4 -3.531 10.202 4.541 1.00 0.00 N ATOM 39 CA ILE A 4 -4.271 9.639 3.424 1.00 0.00 C ATOM 40 C ILE A 4 -4.313 8.121 3.508 1.00 0.00 C ATOM 41 O ILE A 4 -3.417 7.500 4.081 1.00 0.00 O ATOM 42 CB ILE A 4 -3.679 10.071 2.062 1.00 0.00 C ATOM 43 CG1 ILE A 4 -2.187 9.719 1.931 1.00 0.00 C ATOM 44 CG2 ILE A 4 -3.888 11.562 1.857 1.00 0.00 C ATOM 45 CD1 ILE A 4 -1.901 8.234 1.829 1.00 0.00 C ATOM 0 H ILE A 4 -2.538 9.968 4.548 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.287 10.029 3.491 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.207 9.516 1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.785 10.216 1.048 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.654 10.121 2.793 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.469 11.859 0.896 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.955 11.785 1.872 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.391 12.112 2.656 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.826 8.076 1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.269 7.730 2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.402 7.826 0.951 1.00 0.00 H new ATOM 57 N THR A 5 -5.358 7.518 2.944 1.00 0.00 N ATOM 58 CA THR A 5 -5.494 6.072 2.979 1.00 0.00 C ATOM 59 C THR A 5 -5.345 5.449 1.593 1.00 0.00 C ATOM 60 O THR A 5 -5.099 6.136 0.601 1.00 0.00 O ATOM 61 CB THR A 5 -6.840 5.673 3.601 1.00 0.00 C ATOM 62 OG1 THR A 5 -6.803 4.333 4.060 1.00 0.00 O ATOM 63 CG2 THR A 5 -8.022 5.796 2.658 1.00 0.00 C ATOM 0 H THR A 5 -6.113 8.007 2.463 1.00 0.00 H new ATOM 0 HA THR A 5 -4.686 5.686 3.600 1.00 0.00 H new ATOM 0 HB THR A 5 -6.984 6.378 4.420 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.940 4.158 4.490 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.933 5.495 3.175 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.117 6.830 2.327 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.866 5.151 1.793 1.00 0.00 H new ATOM 71 N GLY A 6 -5.513 4.137 1.551 1.00 0.00 N ATOM 72 CA GLY A 6 -5.424 3.383 0.319 1.00 0.00 C ATOM 73 C GLY A 6 -4.033 3.204 -0.248 1.00 0.00 C ATOM 74 O GLY A 6 -3.858 2.472 -1.224 1.00 0.00 O ATOM 0 H GLY A 6 -5.715 3.568 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.856 2.397 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.041 3.877 -0.432 1.00 0.00 H new ATOM 78 N THR A 7 -3.036 3.832 0.351 1.00 0.00 N ATOM 79 CA THR A 7 -1.664 3.670 -0.135 1.00 0.00 C ATOM 80 C THR A 7 -0.661 3.506 0.993 1.00 0.00 C ATOM 81 O THR A 7 -0.600 4.291 1.939 1.00 0.00 O ATOM 82 CB THR A 7 -1.184 4.815 -1.017 1.00 0.00 C ATOM 83 OG1 THR A 7 -2.258 5.522 -1.618 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.248 4.345 -2.119 1.00 0.00 C ATOM 0 H THR A 7 -3.139 4.447 1.158 1.00 0.00 H new ATOM 0 HA THR A 7 -1.711 2.760 -0.733 1.00 0.00 H new ATOM 0 HB THR A 7 -0.644 5.481 -0.344 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.902 6.248 -2.173 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.065 5.199 -2.719 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.628 3.872 -1.675 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.766 3.626 -2.754 1.00 0.00 H new ATOM 92 N CYS A 8 0.138 2.482 0.828 1.00 0.00 N ATOM 93 CA CYS A 8 1.209 2.115 1.727 1.00 0.00 C ATOM 94 C CYS A 8 2.467 2.932 1.449 1.00 0.00 C ATOM 95 O CYS A 8 2.577 3.526 0.377 1.00 0.00 O ATOM 96 CB CYS A 8 1.497 0.632 1.628 1.00 0.00 C ATOM 97 SG CYS A 8 0.318 -0.414 2.535 1.00 0.00 S ATOM 0 H CYS A 8 0.058 1.853 0.029 1.00 0.00 H new ATOM 0 HA CYS A 8 0.888 2.338 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.492 0.341 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.501 0.442 2.006 1.00 0.00 H new ATOM 102 N PRO A 9 3.434 2.975 2.404 1.00 0.00 N ATOM 103 CA PRO A 9 4.698 3.698 2.260 1.00 0.00 C ATOM 104 C PRO A 9 5.127 3.846 0.809 1.00 0.00 C ATOM 105 O PRO A 9 4.549 3.234 -0.086 1.00 0.00 O ATOM 106 CB PRO A 9 5.694 2.833 3.052 1.00 0.00 C ATOM 107 CG PRO A 9 4.868 1.875 3.863 1.00 0.00 C ATOM 108 CD PRO A 9 3.419 2.271 3.687 1.00 0.00 C ATOM 0 HA PRO A 9 4.628 4.723 2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.363 2.297 2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.318 3.451 3.697 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.030 0.850 3.529 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.153 1.916 4.914 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.761 1.402 3.665 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.073 2.913 4.497 1.00 0.00 H new ATOM 116 N SER A 10 6.155 4.639 0.562 1.00 0.00 N ATOM 117 CA SER A 10 6.621 4.828 -0.794 1.00 0.00 C ATOM 118 C SER A 10 6.902 3.491 -1.457 1.00 0.00 C ATOM 119 O SER A 10 7.742 2.720 -0.990 1.00 0.00 O ATOM 120 CB SER A 10 7.895 5.660 -0.796 1.00 0.00 C ATOM 121 OG SER A 10 7.709 6.890 -0.119 1.00 0.00 O ATOM 0 H SER A 10 6.674 5.154 1.273 1.00 0.00 H new ATOM 0 HA SER A 10 5.840 5.346 -1.351 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.699 5.099 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.205 5.851 -1.823 1.00 0.00 H new ATOM 0 HG SER A 10 8.545 7.402 -0.135 1.00 0.00 H new ATOM 127 N GLY A 11 6.266 3.262 -2.598 1.00 0.00 N ATOM 128 CA GLY A 11 6.564 2.056 -3.339 1.00 0.00 C ATOM 129 C GLY A 11 6.047 0.787 -2.702 1.00 0.00 C ATOM 130 O GLY A 11 6.445 -0.301 -3.122 1.00 0.00 O ATOM 0 H GLY A 11 5.565 3.875 -3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.140 2.145 -4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.645 1.975 -3.457 1.00 0.00 H new ATOM 134 N CYS A 12 5.185 0.874 -1.689 1.00 0.00 N ATOM 135 CA CYS A 12 4.687 -0.341 -1.053 1.00 0.00 C ATOM 136 C CYS A 12 3.671 -1.060 -1.927 1.00 0.00 C ATOM 137 O CYS A 12 3.041 -0.453 -2.793 1.00 0.00 O ATOM 138 CB CYS A 12 4.048 -0.023 0.289 1.00 0.00 C ATOM 139 SG CYS A 12 3.735 -1.495 1.320 1.00 0.00 S ATOM 0 H CYS A 12 4.827 1.747 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 12 5.546 -0.996 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.696 0.662 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.105 0.497 0.118 1.00 0.00 H new ATOM 144 N SER A 13 3.474 -2.346 -1.656 1.00 0.00 N ATOM 145 CA SER A 13 2.488 -3.134 -2.375 1.00 0.00 C ATOM 146 C SER A 13 1.069 -2.717 -1.958 1.00 0.00 C ATOM 147 O SER A 13 0.701 -2.808 -0.790 1.00 0.00 O ATOM 148 CB SER A 13 2.719 -4.622 -2.121 1.00 0.00 C ATOM 149 OG SER A 13 3.973 -5.040 -2.633 1.00 0.00 O ATOM 0 H SER A 13 3.987 -2.863 -0.942 1.00 0.00 H new ATOM 0 HA SER A 13 2.595 -2.950 -3.444 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.675 -4.822 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.922 -5.201 -2.586 1.00 0.00 H new ATOM 0 HG SER A 13 4.097 -5.996 -2.456 1.00 0.00 H new ATOM 155 N GLY A 14 0.294 -2.246 -2.921 1.00 0.00 N ATOM 156 CA GLY A 14 -1.070 -1.801 -2.637 1.00 0.00 C ATOM 157 C GLY A 14 -1.877 -2.791 -1.826 1.00 0.00 C ATOM 158 O GLY A 14 -2.573 -2.413 -0.883 1.00 0.00 O ATOM 0 H GLY A 14 0.577 -2.160 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.029 -0.853 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.584 -1.612 -3.579 1.00 0.00 H new ATOM 162 N ASP A 15 -1.827 -4.047 -2.222 1.00 0.00 N ATOM 163 CA ASP A 15 -2.605 -5.091 -1.558 1.00 0.00 C ATOM 164 C ASP A 15 -2.092 -5.329 -0.147 1.00 0.00 C ATOM 165 O ASP A 15 -2.734 -6.014 0.650 1.00 0.00 O ATOM 166 CB ASP A 15 -2.542 -6.400 -2.347 1.00 0.00 C ATOM 167 CG ASP A 15 -3.799 -7.231 -2.188 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.900 -6.698 -2.447 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.685 -8.414 -1.806 1.00 0.00 O ATOM 0 H ASP A 15 -1.257 -4.377 -3.001 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.640 -4.752 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.388 -6.178 -3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.681 -6.980 -2.015 1.00 0.00 H new ATOM 174 N CYS A 16 -0.962 -4.718 0.176 1.00 0.00 N ATOM 175 CA CYS A 16 -0.407 -4.827 1.516 1.00 0.00 C ATOM 176 C CYS A 16 -1.092 -3.809 2.419 1.00 0.00 C ATOM 177 O CYS A 16 -0.830 -3.755 3.622 1.00 0.00 O ATOM 178 CB CYS A 16 1.110 -4.597 1.520 1.00 0.00 C ATOM 179 SG CYS A 16 2.080 -5.954 0.781 1.00 0.00 S ATOM 0 H CYS A 16 -0.415 -4.145 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.585 -5.837 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.327 -3.676 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.440 -4.449 2.548 1.00 0.00 H new ATOM 184 N TYR A 17 -1.998 -3.018 1.831 1.00 0.00 N ATOM 185 CA TYR A 17 -2.755 -2.024 2.553 1.00 0.00 C ATOM 186 C TYR A 17 -3.932 -2.679 3.277 1.00 0.00 C ATOM 187 O TYR A 17 -4.489 -3.650 2.763 1.00 0.00 O ATOM 188 CB TYR A 17 -3.266 -0.987 1.557 1.00 0.00 C ATOM 189 CG TYR A 17 -3.599 0.320 2.210 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.592 1.216 2.506 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.895 0.635 2.580 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.857 2.399 3.152 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.170 1.813 3.239 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.144 2.692 3.527 1.00 0.00 C ATOM 195 OH TYR A 17 -4.413 3.865 4.193 1.00 0.00 O ATOM 0 H TYR A 17 -2.217 -3.061 0.836 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.120 -1.545 3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.511 -0.823 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.153 -1.375 1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.576 0.983 2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.698 -0.049 2.350 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.058 3.094 3.363 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.183 2.048 3.529 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.572 4.322 4.403 1.00 0.00 H new ATOM 205 N PRO A 18 -4.372 -2.183 4.456 1.00 0.00 N ATOM 206 CA PRO A 18 -3.809 -1.039 5.180 1.00 0.00 C ATOM 207 C PRO A 18 -2.734 -1.461 6.167 1.00 0.00 C ATOM 208 O PRO A 18 -2.350 -0.688 7.044 1.00 0.00 O ATOM 209 CB PRO A 18 -5.002 -0.507 5.980 1.00 0.00 C ATOM 210 CG PRO A 18 -6.040 -1.586 5.970 1.00 0.00 C ATOM 211 CD PRO A 18 -5.487 -2.751 5.196 1.00 0.00 C ATOM 0 HA PRO A 18 -3.351 -0.324 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.706 -0.263 7.000 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.390 0.408 5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.287 -1.887 6.988 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.961 -1.226 5.511 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.160 -3.552 5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.235 -3.177 4.527 1.00 0.00 H new ATOM 219 N GLU A 19 -2.260 -2.690 6.032 1.00 0.00 N ATOM 220 CA GLU A 19 -1.240 -3.210 6.929 1.00 0.00 C ATOM 221 C GLU A 19 0.048 -2.405 6.778 1.00 0.00 C ATOM 222 O GLU A 19 0.649 -1.976 7.763 1.00 0.00 O ATOM 223 CB GLU A 19 -1.019 -4.701 6.650 1.00 0.00 C ATOM 224 CG GLU A 19 0.000 -5.345 7.566 1.00 0.00 C ATOM 225 CD GLU A 19 -0.560 -6.502 8.366 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.045 -7.472 7.744 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.503 -6.445 9.611 1.00 0.00 O ATOM 0 H GLU A 19 -2.565 -3.345 5.311 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.570 -3.109 7.963 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.969 -5.226 6.751 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.695 -4.825 5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.842 -5.698 6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.388 -4.592 8.252 1.00 0.00 H new ATOM 234 N CYS A 20 0.442 -2.187 5.531 1.00 0.00 N ATOM 235 CA CYS A 20 1.633 -1.415 5.198 1.00 0.00 C ATOM 236 C CYS A 20 2.860 -1.764 6.033 1.00 0.00 C ATOM 237 O CYS A 20 3.620 -0.878 6.425 1.00 0.00 O ATOM 238 CB CYS A 20 1.321 0.071 5.346 1.00 0.00 C ATOM 239 SG CYS A 20 -0.013 0.630 4.247 1.00 0.00 S ATOM 0 H CYS A 20 -0.058 -2.543 4.716 1.00 0.00 H new ATOM 0 HA CYS A 20 1.888 -1.669 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.043 0.277 6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.222 0.648 5.137 1.00 0.00 H new ATOM 244 N PRO A 21 3.114 -3.054 6.273 1.00 0.00 N ATOM 245 CA PRO A 21 4.293 -3.476 7.009 1.00 0.00 C ATOM 246 C PRO A 21 5.514 -3.364 6.102 1.00 0.00 C ATOM 247 O PRO A 21 5.378 -3.471 4.882 1.00 0.00 O ATOM 248 CB PRO A 21 3.995 -4.941 7.336 1.00 0.00 C ATOM 249 CG PRO A 21 3.154 -5.387 6.196 1.00 0.00 C ATOM 250 CD PRO A 21 2.315 -4.197 5.807 1.00 0.00 C ATOM 0 HA PRO A 21 4.499 -2.881 7.899 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.910 -5.529 7.414 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.470 -5.041 8.286 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.772 -5.718 5.361 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.526 -6.231 6.481 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.146 -4.158 4.731 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.335 -4.223 6.283 1.00 0.00 H new ATOM 258 N PRO A 22 6.716 -3.133 6.647 1.00 0.00 N ATOM 259 CA PRO A 22 7.906 -3.000 5.810 1.00 0.00 C ATOM 260 C PRO A 22 8.125 -4.220 4.923 1.00 0.00 C ATOM 261 O PRO A 22 8.354 -4.111 3.719 1.00 0.00 O ATOM 262 CB PRO A 22 9.067 -2.843 6.798 1.00 0.00 C ATOM 263 CG PRO A 22 8.504 -2.975 8.179 1.00 0.00 C ATOM 264 CD PRO A 22 7.001 -2.972 8.086 1.00 0.00 C ATOM 0 HA PRO A 22 7.813 -2.154 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.827 -3.603 6.620 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.549 -1.874 6.672 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.853 -3.897 8.643 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.846 -2.153 8.807 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.566 -3.784 8.669 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.582 -2.043 8.471 1.00 0.00 H new ATOM 272 N GLY A 23 8.067 -5.371 5.555 1.00 0.00 N ATOM 273 CA GLY A 23 8.265 -6.641 4.879 1.00 0.00 C ATOM 274 C GLY A 23 7.381 -6.805 3.653 1.00 0.00 C ATOM 275 O GLY A 23 7.860 -7.147 2.573 1.00 0.00 O ATOM 0 H GLY A 23 7.881 -5.457 6.554 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.310 -6.729 4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.063 -7.453 5.577 1.00 0.00 H new ATOM 279 N CYS A 24 6.090 -6.555 3.826 1.00 0.00 N ATOM 280 CA CYS A 24 5.129 -6.666 2.738 1.00 0.00 C ATOM 281 C CYS A 24 5.402 -5.610 1.673 1.00 0.00 C ATOM 282 O CYS A 24 5.083 -5.800 0.500 1.00 0.00 O ATOM 283 CB CYS A 24 3.722 -6.516 3.298 1.00 0.00 C ATOM 284 SG CYS A 24 2.390 -7.265 2.299 1.00 0.00 S ATOM 0 H CYS A 24 5.682 -6.272 4.717 1.00 0.00 H new ATOM 0 HA CYS A 24 5.225 -7.645 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.698 -6.959 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.509 -5.454 3.417 1.00 0.00 H new ATOM 289 N CYS A 25 5.995 -4.494 2.094 1.00 0.00 N ATOM 290 CA CYS A 25 6.315 -3.400 1.187 1.00 0.00 C ATOM 291 C CYS A 25 7.516 -3.748 0.318 1.00 0.00 C ATOM 292 O CYS A 25 7.517 -3.504 -0.888 1.00 0.00 O ATOM 293 CB CYS A 25 6.617 -2.142 1.994 1.00 0.00 C ATOM 294 SG CYS A 25 5.153 -1.389 2.765 1.00 0.00 S ATOM 0 H CYS A 25 6.264 -4.326 3.064 1.00 0.00 H new ATOM 0 HA CYS A 25 5.457 -3.227 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.340 -2.387 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.089 -1.408 1.341 1.00 0.00 H new ATOM 299 N GLY A 26 8.535 -4.313 0.943 1.00 0.00 N ATOM 300 CA GLY A 26 9.740 -4.689 0.222 1.00 0.00 C ATOM 301 C GLY A 26 9.503 -5.803 -0.782 1.00 0.00 C ATOM 302 O GLY A 26 9.982 -5.737 -1.914 1.00 0.00 O ATOM 0 H GLY A 26 8.553 -4.521 1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.134 -3.816 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.501 -5.005 0.936 1.00 0.00 H new ATOM 306 N GLN A 27 8.770 -6.831 -0.365 1.00 0.00 N ATOM 307 CA GLN A 27 8.475 -7.971 -1.234 1.00 0.00 C ATOM 308 C GLN A 27 7.328 -7.662 -2.190 1.00 0.00 C ATOM 309 O GLN A 27 6.321 -7.071 -1.797 1.00 0.00 O ATOM 310 CB GLN A 27 8.125 -9.202 -0.398 1.00 0.00 C ATOM 311 CG GLN A 27 9.262 -9.678 0.489 1.00 0.00 C ATOM 312 CD GLN A 27 9.931 -10.930 -0.045 1.00 0.00 C ATOM 313 OE1 GLN A 27 9.649 -11.371 -1.159 1.00 0.00 O ATOM 314 NE2 GLN A 27 10.823 -11.510 0.749 1.00 0.00 N ATOM 0 H GLN A 27 8.368 -6.900 0.570 1.00 0.00 H new ATOM 0 HA GLN A 27 9.369 -8.173 -1.823 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.260 -8.974 0.225 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.832 -10.013 -1.065 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.004 -8.885 0.580 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.879 -9.874 1.491 1.00 0.00 H new ATOM 0 HE21 GLN A 27 11.026 -11.110 1.665 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.305 -12.355 0.443 1.00 0.00 H new ATOM 323 N VAL A 28 7.481 -8.077 -3.446 1.00 0.00 N ATOM 324 CA VAL A 28 6.459 -7.857 -4.466 1.00 0.00 C ATOM 325 C VAL A 28 6.448 -9.003 -5.474 1.00 0.00 C ATOM 326 O VAL A 28 7.429 -9.223 -6.184 1.00 0.00 O ATOM 327 CB VAL A 28 6.679 -6.537 -5.235 1.00 0.00 C ATOM 328 CG1 VAL A 28 5.402 -6.121 -5.946 1.00 0.00 C ATOM 329 CG2 VAL A 28 7.166 -5.427 -4.315 1.00 0.00 C ATOM 0 H VAL A 28 8.308 -8.570 -3.782 1.00 0.00 H new ATOM 0 HA VAL A 28 5.506 -7.804 -3.940 1.00 0.00 H new ATOM 0 HB VAL A 28 7.456 -6.710 -5.979 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.572 -5.188 -6.484 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.108 -6.898 -6.651 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.608 -5.977 -5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 28 7.310 -4.513 -4.892 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.426 -5.251 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.111 -5.721 -3.859 1.00 0.00 H new ATOM 339 N ASN A 29 5.338 -9.729 -5.531 1.00 0.00 N ATOM 340 CA ASN A 29 5.202 -10.848 -6.452 1.00 0.00 C ATOM 341 C ASN A 29 3.866 -10.801 -7.193 1.00 0.00 C ATOM 342 O ASN A 29 2.803 -10.913 -6.581 1.00 0.00 O ATOM 343 CB ASN A 29 5.329 -12.170 -5.692 1.00 0.00 C ATOM 344 CG ASN A 29 5.586 -13.357 -6.605 1.00 0.00 C ATOM 345 OD1 ASN A 29 5.010 -14.429 -6.422 1.00 0.00 O ATOM 346 ND2 ASN A 29 6.456 -13.174 -7.594 1.00 0.00 N ATOM 0 H ASN A 29 4.518 -9.561 -4.948 1.00 0.00 H new ATOM 0 HA ASN A 29 6.001 -10.774 -7.190 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.142 -12.091 -4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.415 -12.346 -5.125 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.667 -13.938 -8.235 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.912 -12.269 -7.711 1.00 0.00 H new ATOM 353 N LEU A 30 3.926 -10.638 -8.513 1.00 0.00 N ATOM 354 CA LEU A 30 2.722 -10.581 -9.336 1.00 0.00 C ATOM 355 C LEU A 30 2.875 -11.450 -10.584 1.00 0.00 C ATOM 356 O LEU A 30 2.844 -10.956 -11.711 1.00 0.00 O ATOM 357 CB LEU A 30 2.416 -9.131 -9.726 1.00 0.00 C ATOM 358 CG LEU A 30 1.187 -8.523 -9.038 1.00 0.00 C ATOM 359 CD1 LEU A 30 1.550 -7.229 -8.320 1.00 0.00 C ATOM 360 CD2 LEU A 30 0.072 -8.284 -10.049 1.00 0.00 C ATOM 0 H LEU A 30 4.797 -10.543 -9.035 1.00 0.00 H new ATOM 0 HA LEU A 30 1.888 -10.970 -8.753 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.286 -8.516 -9.494 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.271 -9.083 -10.805 1.00 0.00 H new ATOM 0 HG LEU A 30 0.829 -9.233 -8.292 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.662 -6.818 -7.840 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.309 -7.433 -7.565 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.939 -6.510 -9.041 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.792 -7.852 -9.543 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.421 -7.597 -10.820 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.212 -9.231 -10.508 1.00 0.00 H new ATOM 372 N ASN A 31 3.039 -12.751 -10.370 1.00 0.00 N ATOM 373 CA ASN A 31 3.196 -13.694 -11.472 1.00 0.00 C ATOM 374 C ASN A 31 1.867 -14.360 -11.813 1.00 0.00 C ATOM 375 O ASN A 31 1.630 -14.627 -13.010 1.00 0.00 O ATOM 376 CB ASN A 31 4.238 -14.757 -11.118 1.00 0.00 C ATOM 377 CG ASN A 31 4.022 -15.344 -9.737 1.00 0.00 C ATOM 378 OD1 ASN A 31 3.988 -14.622 -8.741 1.00 0.00 O ATOM 379 ND2 ASN A 31 3.871 -16.660 -9.672 1.00 0.00 N ATOM 380 OXT ASN A 31 1.076 -14.612 -10.880 1.00 0.00 O ATOM 0 H ASN A 31 3.067 -13.177 -9.444 1.00 0.00 H new ATOM 0 HA ASN A 31 3.537 -13.139 -12.346 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.203 -15.556 -11.858 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.234 -14.317 -11.171 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.720 -17.112 -8.770 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.906 -17.220 -10.524 1.00 0.00 H new TER 387 ASN A 31