USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot -149:sc= 1.02 USER MOD Set 1.2: A 27 THR OG1 : rot -105:sc= 1.23 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.154 (180deg=-0.154) USER MOD Single : A 8 THR OG1 : rot 39:sc= 0.0172 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -116:sc= 0.00184 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00806 K(o=-0.0081,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.305 8.285 1.208 1.00 0.00 N ATOM 2 CA GLY A 1 3.343 9.268 0.757 1.00 0.00 C ATOM 3 C GLY A 1 2.960 9.092 -0.703 1.00 0.00 C ATOM 4 O GLY A 1 1.813 9.331 -1.077 1.00 0.00 O ATOM 0 H2 GLY A 1 4.529 8.453 2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.447 9.201 1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.756 10.266 0.902 1.00 0.00 H new ATOM 8 N VAL A 2 3.911 8.677 -1.533 1.00 0.00 N ATOM 9 CA VAL A 2 3.645 8.483 -2.956 1.00 0.00 C ATOM 10 C VAL A 2 3.082 7.086 -3.213 1.00 0.00 C ATOM 11 O VAL A 2 3.744 6.085 -2.950 1.00 0.00 O ATOM 12 CB VAL A 2 4.915 8.686 -3.800 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.575 8.742 -5.281 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.657 9.943 -3.369 1.00 0.00 C ATOM 0 H VAL A 2 4.868 8.469 -1.248 1.00 0.00 H new ATOM 0 HA VAL A 2 2.909 9.231 -3.252 1.00 0.00 H new ATOM 0 HB VAL A 2 5.571 7.832 -3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.488 8.886 -5.859 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.100 7.808 -5.581 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.893 9.572 -5.467 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.551 10.065 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.009 10.810 -3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.943 9.855 -2.321 1.00 0.00 H new ATOM 24 N PRO A 3 1.845 6.992 -3.722 1.00 0.00 N ATOM 25 CA PRO A 3 1.187 5.711 -3.998 1.00 0.00 C ATOM 26 C PRO A 3 1.717 5.009 -5.245 1.00 0.00 C ATOM 27 O PRO A 3 0.950 4.589 -6.109 1.00 0.00 O ATOM 28 CB PRO A 3 -0.294 6.084 -4.183 1.00 0.00 C ATOM 29 CG PRO A 3 -0.398 7.543 -3.861 1.00 0.00 C ATOM 30 CD PRO A 3 0.973 8.121 -4.056 1.00 0.00 C ATOM 0 HA PRO A 3 1.367 5.003 -3.189 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.621 5.886 -5.204 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.930 5.493 -3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.122 8.033 -4.512 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.739 7.691 -2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.127 8.463 -5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.149 8.976 -3.404 1.00 0.00 H new ATOM 38 N ILE A 4 3.027 4.864 -5.323 1.00 0.00 N ATOM 39 CA ILE A 4 3.652 4.194 -6.457 1.00 0.00 C ATOM 40 C ILE A 4 3.903 2.717 -6.162 1.00 0.00 C ATOM 41 O ILE A 4 4.775 2.091 -6.761 1.00 0.00 O ATOM 42 CB ILE A 4 4.972 4.880 -6.894 1.00 0.00 C ATOM 43 CG1 ILE A 4 5.791 5.367 -5.688 1.00 0.00 C ATOM 44 CG2 ILE A 4 4.674 6.038 -7.834 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.403 4.258 -4.861 1.00 0.00 C ATOM 0 H ILE A 4 3.682 5.200 -4.617 1.00 0.00 H new ATOM 0 HA ILE A 4 2.947 4.272 -7.285 1.00 0.00 H new ATOM 0 HB ILE A 4 5.573 4.137 -7.418 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.588 6.020 -6.045 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.148 5.970 -5.047 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.608 6.512 -8.134 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.156 5.665 -8.718 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.044 6.767 -7.325 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.963 4.689 -4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.613 3.617 -4.471 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.075 3.668 -5.484 1.00 0.00 H new ATOM 57 N CYS A 5 3.123 2.161 -5.244 1.00 0.00 N ATOM 58 CA CYS A 5 3.257 0.759 -4.884 1.00 0.00 C ATOM 59 C CYS A 5 2.380 -0.086 -5.799 1.00 0.00 C ATOM 60 O CYS A 5 2.735 -1.203 -6.162 1.00 0.00 O ATOM 61 CB CYS A 5 2.874 0.544 -3.419 1.00 0.00 C ATOM 62 SG CYS A 5 3.652 1.731 -2.272 1.00 0.00 S ATOM 0 H CYS A 5 2.392 2.660 -4.737 1.00 0.00 H new ATOM 0 HA CYS A 5 4.296 0.454 -5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.791 0.616 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.154 -0.468 -3.125 1.00 0.00 H new ATOM 67 N GLY A 6 1.236 0.478 -6.185 1.00 0.00 N ATOM 68 CA GLY A 6 0.322 -0.209 -7.080 1.00 0.00 C ATOM 69 C GLY A 6 -0.497 -1.295 -6.407 1.00 0.00 C ATOM 70 O GLY A 6 -1.382 -1.877 -7.031 1.00 0.00 O ATOM 0 H GLY A 6 0.926 1.404 -5.891 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.355 0.521 -7.523 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.892 -0.651 -7.897 1.00 0.00 H new ATOM 74 N GLU A 7 -0.217 -1.572 -5.142 1.00 0.00 N ATOM 75 CA GLU A 7 -0.950 -2.593 -4.425 1.00 0.00 C ATOM 76 C GLU A 7 -2.163 -2.002 -3.744 1.00 0.00 C ATOM 77 O GLU A 7 -2.107 -0.895 -3.200 1.00 0.00 O ATOM 78 CB GLU A 7 -0.086 -3.281 -3.371 1.00 0.00 C ATOM 79 CG GLU A 7 1.095 -4.050 -3.928 1.00 0.00 C ATOM 80 CD GLU A 7 1.636 -5.052 -2.929 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.839 -4.674 -1.754 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.861 -6.214 -3.312 1.00 0.00 O ATOM 0 H GLU A 7 0.508 -1.105 -4.598 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.259 -3.332 -5.164 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.283 -2.528 -2.675 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.711 -3.966 -2.798 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.794 -4.570 -4.837 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.884 -3.352 -4.206 1.00 0.00 H new ATOM 89 N THR A 8 -3.242 -2.752 -3.742 1.00 0.00 N ATOM 90 CA THR A 8 -4.447 -2.327 -3.087 1.00 0.00 C ATOM 91 C THR A 8 -4.507 -2.957 -1.706 1.00 0.00 C ATOM 92 O THR A 8 -4.375 -4.172 -1.562 1.00 0.00 O ATOM 93 CB THR A 8 -5.695 -2.704 -3.896 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.562 -4.032 -4.420 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.926 -1.721 -5.034 1.00 0.00 C ATOM 0 H THR A 8 -3.304 -3.665 -4.192 1.00 0.00 H new ATOM 0 HA THR A 8 -4.431 -1.240 -3.003 1.00 0.00 H new ATOM 0 HB THR A 8 -6.555 -2.665 -3.228 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.126 -4.604 -3.754 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.817 -2.012 -5.591 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.064 -0.719 -4.627 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.063 -1.727 -5.700 1.00 0.00 H new ATOM 103 N CYS A 9 -4.696 -2.143 -0.691 1.00 0.00 N ATOM 104 CA CYS A 9 -4.752 -2.657 0.661 1.00 0.00 C ATOM 105 C CYS A 9 -6.180 -2.660 1.176 1.00 0.00 C ATOM 106 O CYS A 9 -6.462 -2.218 2.288 1.00 0.00 O ATOM 107 CB CYS A 9 -3.815 -1.879 1.600 1.00 0.00 C ATOM 108 SG CYS A 9 -4.268 -0.140 1.900 1.00 0.00 S ATOM 0 H CYS A 9 -4.812 -1.133 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.400 -3.689 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.778 -2.397 2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.808 -1.907 1.184 1.00 0.00 H new ATOM 113 N THR A 10 -7.082 -3.186 0.357 1.00 0.00 N ATOM 114 CA THR A 10 -8.488 -3.271 0.719 1.00 0.00 C ATOM 115 C THR A 10 -8.671 -4.137 1.966 1.00 0.00 C ATOM 116 O THR A 10 -9.630 -3.965 2.715 1.00 0.00 O ATOM 117 CB THR A 10 -9.343 -3.824 -0.444 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.725 -3.868 -0.069 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.880 -5.213 -0.864 1.00 0.00 C ATOM 0 H THR A 10 -6.862 -3.561 -0.566 1.00 0.00 H new ATOM 0 HA THR A 10 -8.831 -2.260 0.936 1.00 0.00 H new ATOM 0 HB THR A 10 -9.219 -3.152 -1.293 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.255 -4.219 -0.815 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.503 -5.572 -1.684 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.841 -5.167 -1.191 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.964 -5.896 -0.019 1.00 0.00 H new ATOM 127 N LEU A 11 -7.735 -5.059 2.182 1.00 0.00 N ATOM 128 CA LEU A 11 -7.779 -5.943 3.341 1.00 0.00 C ATOM 129 C LEU A 11 -6.891 -5.407 4.461 1.00 0.00 C ATOM 130 O LEU A 11 -6.542 -6.134 5.388 1.00 0.00 O ATOM 131 CB LEU A 11 -7.326 -7.353 2.947 1.00 0.00 C ATOM 132 CG LEU A 11 -8.162 -8.027 1.855 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.566 -9.377 1.488 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.606 -8.187 2.308 1.00 0.00 C ATOM 0 H LEU A 11 -6.936 -5.212 1.567 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.807 -5.985 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.290 -7.303 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.342 -7.984 3.836 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.149 -7.391 0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.172 -9.843 0.711 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.549 -9.238 1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.549 -10.019 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.184 -8.668 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.639 -8.802 3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.031 -7.206 2.523 1.00 0.00 H new ATOM 146 N GLY A 12 -6.537 -4.127 4.367 1.00 0.00 N ATOM 147 CA GLY A 12 -5.701 -3.497 5.375 1.00 0.00 C ATOM 148 C GLY A 12 -4.320 -4.121 5.477 1.00 0.00 C ATOM 149 O GLY A 12 -3.838 -4.392 6.575 1.00 0.00 O ATOM 0 H GLY A 12 -6.817 -3.511 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.598 -2.437 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.196 -3.565 6.344 1.00 0.00 H new ATOM 153 N THR A 13 -3.681 -4.352 4.336 1.00 0.00 N ATOM 154 CA THR A 13 -2.356 -4.952 4.322 1.00 0.00 C ATOM 155 C THR A 13 -1.684 -4.768 2.959 1.00 0.00 C ATOM 156 O THR A 13 -2.360 -4.663 1.932 1.00 0.00 O ATOM 157 CB THR A 13 -2.421 -6.457 4.687 1.00 0.00 C ATOM 158 OG1 THR A 13 -1.100 -6.991 4.843 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.171 -7.253 3.626 1.00 0.00 C ATOM 0 H THR A 13 -4.058 -4.134 3.414 1.00 0.00 H new ATOM 0 HA THR A 13 -1.756 -4.441 5.075 1.00 0.00 H new ATOM 0 HB THR A 13 -2.961 -6.544 5.630 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.157 -7.941 5.075 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.199 -8.304 3.912 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.189 -6.874 3.539 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.662 -7.151 2.667 1.00 0.00 H new ATOM 167 N CYS A 14 -0.357 -4.726 2.969 1.00 0.00 N ATOM 168 CA CYS A 14 0.439 -4.559 1.758 1.00 0.00 C ATOM 169 C CYS A 14 1.559 -5.584 1.749 1.00 0.00 C ATOM 170 O CYS A 14 2.134 -5.889 2.795 1.00 0.00 O ATOM 171 CB CYS A 14 1.026 -3.147 1.685 1.00 0.00 C ATOM 172 SG CYS A 14 -0.209 -1.810 1.839 1.00 0.00 S ATOM 0 H CYS A 14 0.200 -4.807 3.820 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.204 -4.707 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.768 -3.033 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.551 -3.033 0.737 1.00 0.00 H new ATOM 177 N TYR A 15 1.861 -6.116 0.579 1.00 0.00 N ATOM 178 CA TYR A 15 2.906 -7.105 0.441 1.00 0.00 C ATOM 179 C TYR A 15 4.237 -6.414 0.208 1.00 0.00 C ATOM 180 O TYR A 15 5.290 -6.906 0.616 1.00 0.00 O ATOM 181 CB TYR A 15 2.598 -8.064 -0.709 1.00 0.00 C ATOM 182 CG TYR A 15 1.371 -8.927 -0.491 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.108 -8.363 -0.340 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.477 -10.311 -0.445 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.009 -9.151 -0.146 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.363 -11.107 -0.253 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.876 -10.523 -0.104 1.00 0.00 C ATOM 188 OH TYR A 15 -1.987 -11.312 0.086 1.00 0.00 O ATOM 0 H TYR A 15 1.391 -5.875 -0.294 1.00 0.00 H new ATOM 0 HA TYR A 15 2.960 -7.687 1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.463 -7.485 -1.623 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.460 -8.712 -0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.001 -7.289 -0.375 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.446 -10.773 -0.561 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.981 -8.696 -0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.464 -12.182 -0.220 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.722 -12.255 0.089 1.00 0.00 H new ATOM 198 N THR A 16 4.181 -5.262 -0.446 1.00 0.00 N ATOM 199 CA THR A 16 5.384 -4.498 -0.723 1.00 0.00 C ATOM 200 C THR A 16 5.895 -3.820 0.554 1.00 0.00 C ATOM 201 O THR A 16 5.380 -2.781 0.996 1.00 0.00 O ATOM 202 CB THR A 16 5.166 -3.470 -1.864 1.00 0.00 C ATOM 203 OG1 THR A 16 6.346 -2.676 -2.063 1.00 0.00 O ATOM 204 CG2 THR A 16 3.976 -2.566 -1.589 1.00 0.00 C ATOM 0 H THR A 16 3.319 -4.840 -0.792 1.00 0.00 H new ATOM 0 HA THR A 16 6.148 -5.194 -1.069 1.00 0.00 H new ATOM 0 HB THR A 16 4.957 -4.036 -2.772 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.150 -1.740 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.857 -1.861 -2.411 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.074 -3.170 -1.496 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.142 -2.018 -0.662 1.00 0.00 H new ATOM 212 N ALA A 17 6.905 -4.441 1.156 1.00 0.00 N ATOM 213 CA ALA A 17 7.498 -3.947 2.389 1.00 0.00 C ATOM 214 C ALA A 17 7.944 -2.500 2.241 1.00 0.00 C ATOM 215 O ALA A 17 8.702 -2.158 1.330 1.00 0.00 O ATOM 216 CB ALA A 17 8.672 -4.825 2.798 1.00 0.00 C ATOM 0 H ALA A 17 7.332 -5.297 0.803 1.00 0.00 H new ATOM 0 HA ALA A 17 6.739 -3.987 3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.107 -4.444 3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.325 -5.847 2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.426 -4.814 2.011 1.00 0.00 H new ATOM 222 N GLY A 18 7.457 -1.655 3.134 1.00 0.00 N ATOM 223 CA GLY A 18 7.799 -0.256 3.088 1.00 0.00 C ATOM 224 C GLY A 18 6.605 0.612 2.757 1.00 0.00 C ATOM 225 O GLY A 18 6.570 1.789 3.112 1.00 0.00 O ATOM 0 H GLY A 18 6.828 -1.917 3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.211 0.048 4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.579 -0.098 2.343 1.00 0.00 H new ATOM 229 N CYS A 19 5.621 0.040 2.074 1.00 0.00 N ATOM 230 CA CYS A 19 4.431 0.795 1.704 1.00 0.00 C ATOM 231 C CYS A 19 3.383 0.737 2.808 1.00 0.00 C ATOM 232 O CYS A 19 3.070 -0.331 3.334 1.00 0.00 O ATOM 233 CB CYS A 19 3.837 0.271 0.394 1.00 0.00 C ATOM 234 SG CYS A 19 4.857 0.604 -1.083 1.00 0.00 S ATOM 0 H CYS A 19 5.622 -0.933 1.768 1.00 0.00 H new ATOM 0 HA CYS A 19 4.731 1.833 1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.687 -0.805 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.854 0.719 0.250 1.00 0.00 H new ATOM 239 N SER A 20 2.842 1.897 3.140 1.00 0.00 N ATOM 240 CA SER A 20 1.817 2.014 4.160 1.00 0.00 C ATOM 241 C SER A 20 0.446 1.855 3.516 1.00 0.00 C ATOM 242 O SER A 20 0.294 2.081 2.317 1.00 0.00 O ATOM 243 CB SER A 20 1.932 3.371 4.852 1.00 0.00 C ATOM 244 OG SER A 20 3.264 3.606 5.277 1.00 0.00 O ATOM 0 H SER A 20 3.102 2.784 2.709 1.00 0.00 H new ATOM 0 HA SER A 20 1.949 1.232 4.908 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.618 4.161 4.169 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.260 3.406 5.710 1.00 0.00 H new ATOM 0 HG SER A 20 3.318 4.480 5.716 1.00 0.00 H new ATOM 250 N CYS A 21 -0.548 1.459 4.290 1.00 0.00 N ATOM 251 CA CYS A 21 -1.878 1.279 3.740 1.00 0.00 C ATOM 252 C CYS A 21 -2.679 2.570 3.796 1.00 0.00 C ATOM 253 O CYS A 21 -2.869 3.164 4.856 1.00 0.00 O ATOM 254 CB CYS A 21 -2.634 0.167 4.469 1.00 0.00 C ATOM 255 SG CYS A 21 -4.369 -0.034 3.929 1.00 0.00 S ATOM 0 H CYS A 21 -0.462 1.259 5.286 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.756 0.991 2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.107 -0.775 4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.619 0.374 5.539 1.00 0.00 H new ATOM 260 N SER A 22 -3.165 2.968 2.640 1.00 0.00 N ATOM 261 CA SER A 22 -3.985 4.149 2.490 1.00 0.00 C ATOM 262 C SER A 22 -5.226 3.722 1.729 1.00 0.00 C ATOM 263 O SER A 22 -5.405 4.066 0.559 1.00 0.00 O ATOM 264 CB SER A 22 -3.221 5.245 1.748 1.00 0.00 C ATOM 265 OG SER A 22 -2.002 5.539 2.412 1.00 0.00 O ATOM 0 H SER A 22 -2.998 2.472 1.765 1.00 0.00 H new ATOM 0 HA SER A 22 -4.258 4.567 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.017 4.926 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.834 6.144 1.685 1.00 0.00 H new ATOM 0 HG SER A 22 -1.774 6.482 2.275 1.00 0.00 H new ATOM 271 N TRP A 23 -6.017 2.892 2.417 1.00 0.00 N ATOM 272 CA TRP A 23 -7.236 2.276 1.893 1.00 0.00 C ATOM 273 C TRP A 23 -7.872 3.059 0.747 1.00 0.00 C ATOM 274 O TRP A 23 -8.197 4.238 0.889 1.00 0.00 O ATOM 275 CB TRP A 23 -8.260 2.113 3.015 1.00 0.00 C ATOM 276 CG TRP A 23 -9.254 1.028 2.746 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.040 -0.315 2.848 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.607 1.186 2.303 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.181 -1.002 2.520 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.158 -0.103 2.179 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.408 2.293 2.009 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.472 -0.315 1.772 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.713 2.081 1.604 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.234 0.786 1.489 1.00 0.00 C ATOM 0 H TRP A 23 -5.819 2.624 3.381 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.939 1.307 1.492 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.738 1.897 3.947 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.789 3.056 3.157 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.107 -0.772 3.144 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.285 -2.017 2.528 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.015 3.295 2.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.876 -1.313 1.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.341 2.928 1.372 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.257 0.654 1.171 1.00 0.00 H new ATOM 295 N PRO A 24 -8.052 2.406 -0.413 1.00 0.00 N ATOM 296 CA PRO A 24 -7.686 1.012 -0.631 1.00 0.00 C ATOM 297 C PRO A 24 -6.363 0.820 -1.390 1.00 0.00 C ATOM 298 O PRO A 24 -6.184 -0.192 -2.061 1.00 0.00 O ATOM 299 CB PRO A 24 -8.850 0.550 -1.502 1.00 0.00 C ATOM 300 CG PRO A 24 -9.215 1.753 -2.328 1.00 0.00 C ATOM 301 CD PRO A 24 -8.651 2.972 -1.624 1.00 0.00 C ATOM 0 HA PRO A 24 -7.529 0.472 0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.562 -0.290 -2.133 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.691 0.218 -0.894 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.805 1.667 -3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.297 1.835 -2.430 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.911 3.486 -2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.429 3.698 -1.388 1.00 0.00 H new ATOM 309 N VAL A 25 -5.442 1.778 -1.307 1.00 0.00 N ATOM 310 CA VAL A 25 -4.168 1.668 -2.028 1.00 0.00 C ATOM 311 C VAL A 25 -2.969 1.836 -1.091 1.00 0.00 C ATOM 312 O VAL A 25 -3.038 2.571 -0.114 1.00 0.00 O ATOM 313 CB VAL A 25 -4.077 2.726 -3.160 1.00 0.00 C ATOM 314 CG1 VAL A 25 -2.825 2.529 -4.002 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.319 2.686 -4.040 1.00 0.00 C ATOM 0 H VAL A 25 -5.548 2.630 -0.756 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.138 0.668 -2.460 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.017 3.707 -2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.791 3.286 -4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.942 2.622 -3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.843 1.538 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.232 3.436 -4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.414 1.698 -4.490 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.201 2.895 -3.434 1.00 0.00 H new ATOM 325 N CYS A 26 -1.865 1.155 -1.392 1.00 0.00 N ATOM 326 CA CYS A 26 -0.671 1.253 -0.570 1.00 0.00 C ATOM 327 C CYS A 26 0.203 2.415 -1.043 1.00 0.00 C ATOM 328 O CYS A 26 0.471 2.558 -2.240 1.00 0.00 O ATOM 329 CB CYS A 26 0.106 -0.059 -0.629 1.00 0.00 C ATOM 330 SG CYS A 26 -0.846 -1.508 -0.065 1.00 0.00 S ATOM 0 H CYS A 26 -1.777 0.533 -2.196 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.964 1.442 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.435 -0.229 -1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.004 0.034 -0.018 1.00 0.00 H new ATOM 335 N THR A 27 0.627 3.250 -0.104 1.00 0.00 N ATOM 336 CA THR A 27 1.453 4.406 -0.414 1.00 0.00 C ATOM 337 C THR A 27 2.880 4.232 0.102 1.00 0.00 C ATOM 338 O THR A 27 3.100 3.781 1.225 1.00 0.00 O ATOM 339 CB THR A 27 0.850 5.689 0.192 1.00 0.00 C ATOM 340 OG1 THR A 27 0.573 5.490 1.584 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.428 6.084 -0.532 1.00 0.00 C ATOM 0 H THR A 27 0.409 3.145 0.887 1.00 0.00 H new ATOM 0 HA THR A 27 1.482 4.494 -1.500 1.00 0.00 H new ATOM 0 HB THR A 27 1.576 6.493 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.392 5.376 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.833 6.992 -0.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.209 6.264 -1.585 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.159 5.280 -0.446 1.00 0.00 H new ATOM 349 N ARG A 28 3.847 4.605 -0.719 1.00 0.00 N ATOM 350 CA ARG A 28 5.245 4.510 -0.344 1.00 0.00 C ATOM 351 C ARG A 28 5.772 5.899 -0.028 1.00 0.00 C ATOM 352 O ARG A 28 5.929 6.732 -0.925 1.00 0.00 O ATOM 353 CB ARG A 28 6.057 3.872 -1.473 1.00 0.00 C ATOM 354 CG ARG A 28 7.494 3.543 -1.103 1.00 0.00 C ATOM 355 CD ARG A 28 7.568 2.791 0.216 1.00 0.00 C ATOM 356 NE ARG A 28 8.823 2.057 0.371 1.00 0.00 N ATOM 357 CZ ARG A 28 9.026 0.820 -0.089 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.045 0.164 -0.704 1.00 0.00 N ATOM 359 NH2 ARG A 28 10.207 0.232 0.077 1.00 0.00 N ATOM 0 H ARG A 28 3.687 4.978 -1.655 1.00 0.00 H new ATOM 0 HA ARG A 28 5.341 3.879 0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.558 2.957 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.060 4.547 -2.329 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.946 2.942 -1.892 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.073 4.464 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.459 3.497 1.040 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.732 2.094 0.281 1.00 0.00 H new ATOM 0 HE ARG A 28 9.590 2.518 0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.134 0.606 -0.826 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.204 -0.781 -1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.960 0.726 0.556 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.360 -0.713 -0.275 1.00 0.00 H new ATOM 373 N ASN A 29 6.021 6.145 1.254 1.00 0.00 N ATOM 374 CA ASN A 29 6.515 7.439 1.717 1.00 0.00 C ATOM 375 C ASN A 29 5.604 8.562 1.230 1.00 0.00 C ATOM 376 O ASN A 29 6.066 9.644 0.874 1.00 0.00 O ATOM 377 CB ASN A 29 7.955 7.680 1.242 1.00 0.00 C ATOM 378 CG ASN A 29 8.953 6.721 1.869 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.873 5.506 1.684 1.00 0.00 O ATOM 380 ND2 ASN A 29 9.904 7.263 2.616 1.00 0.00 N ATOM 0 H ASN A 29 5.888 5.459 1.997 1.00 0.00 H new ATOM 0 HA ASN A 29 6.512 7.431 2.807 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.996 7.581 0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.244 8.704 1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.603 6.669 3.062 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.937 8.274 2.745 1.00 0.00 H new