USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 80:sc= 0.977 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 159:sc= 1.14 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.177 (180deg=-0.177) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.594 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 30:sc= -2.15! USER MOD Single : A 17 GLN : amide:sc= -1.96 K(o=-2,f=-0.068) USER MOD Single : A 20 THR OG1 : rot -54:sc= 1.22 USER MOD Single : A 29 ASN : amide:sc= -0.0778 X(o=-0.078,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.558 6.658 5.187 1.00 0.00 N ATOM 2 CA GLY A 1 3.081 7.816 4.453 1.00 0.00 C ATOM 3 C GLY A 1 3.702 7.943 3.072 1.00 0.00 C ATOM 4 O GLY A 1 3.675 9.015 2.473 1.00 0.00 O ATOM 0 H2 GLY A 1 3.099 6.625 6.120 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.997 7.755 4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.298 8.717 5.027 1.00 0.00 H new ATOM 8 N LEU A 2 4.243 6.844 2.554 1.00 0.00 N ATOM 9 CA LEU A 2 4.859 6.839 1.235 1.00 0.00 C ATOM 10 C LEU A 2 4.398 5.624 0.437 1.00 0.00 C ATOM 11 O LEU A 2 4.574 4.482 0.864 1.00 0.00 O ATOM 12 CB LEU A 2 6.387 6.828 1.357 1.00 0.00 C ATOM 13 CG LEU A 2 7.005 8.058 2.026 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.494 7.847 2.253 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.768 9.301 1.180 1.00 0.00 C ATOM 0 H LEU A 2 4.266 5.943 3.032 1.00 0.00 H new ATOM 0 HA LEU A 2 4.552 7.745 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.682 5.943 1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.813 6.727 0.359 1.00 0.00 H new ATOM 0 HG LEU A 2 6.524 8.202 2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.918 8.731 2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.645 6.980 2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.988 7.679 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.214 10.166 1.671 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.223 9.166 0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.696 9.463 1.063 1.00 0.00 H new ATOM 27 N PRO A 3 3.806 5.852 -0.742 1.00 0.00 N ATOM 28 CA PRO A 3 3.321 4.778 -1.614 1.00 0.00 C ATOM 29 C PRO A 3 4.462 4.094 -2.365 1.00 0.00 C ATOM 30 O PRO A 3 4.438 3.977 -3.589 1.00 0.00 O ATOM 31 CB PRO A 3 2.400 5.512 -2.584 1.00 0.00 C ATOM 32 CG PRO A 3 2.964 6.889 -2.673 1.00 0.00 C ATOM 33 CD PRO A 3 3.565 7.187 -1.324 1.00 0.00 C ATOM 0 HA PRO A 3 2.827 3.980 -1.059 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.385 5.026 -3.560 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.373 5.528 -2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.719 6.950 -3.457 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.187 7.612 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.490 7.756 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.888 7.776 -0.706 1.00 0.00 H new ATOM 41 N VAL A 4 5.469 3.660 -1.623 1.00 0.00 N ATOM 42 CA VAL A 4 6.632 3.013 -2.216 1.00 0.00 C ATOM 43 C VAL A 4 6.607 1.502 -2.032 1.00 0.00 C ATOM 44 O VAL A 4 7.643 0.844 -2.061 1.00 0.00 O ATOM 45 CB VAL A 4 7.942 3.559 -1.626 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.194 4.985 -2.095 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.923 3.490 -0.105 1.00 0.00 C ATOM 0 H VAL A 4 5.505 3.744 -0.607 1.00 0.00 H new ATOM 0 HA VAL A 4 6.588 3.239 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 4 8.759 2.933 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.126 5.350 -1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.265 5.003 -3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.372 5.624 -1.774 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.861 3.882 0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.093 4.085 0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.802 2.454 0.211 1.00 0.00 H new ATOM 57 N CYS A 5 5.419 0.960 -1.864 1.00 0.00 N ATOM 58 CA CYS A 5 5.262 -0.479 -1.703 1.00 0.00 C ATOM 59 C CYS A 5 5.081 -1.128 -3.071 1.00 0.00 C ATOM 60 O CYS A 5 5.482 -2.266 -3.291 1.00 0.00 O ATOM 61 CB CYS A 5 4.075 -0.807 -0.793 1.00 0.00 C ATOM 62 SG CYS A 5 4.167 -0.023 0.853 1.00 0.00 S ATOM 0 H CYS A 5 4.547 1.488 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 5 6.160 -0.877 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.155 -0.491 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.014 -1.888 -0.667 1.00 0.00 H new ATOM 67 N GLY A 6 4.483 -0.371 -3.988 1.00 0.00 N ATOM 68 CA GLY A 6 4.259 -0.858 -5.337 1.00 0.00 C ATOM 69 C GLY A 6 3.188 -1.926 -5.400 1.00 0.00 C ATOM 70 O GLY A 6 3.261 -2.841 -6.217 1.00 0.00 O ATOM 0 H GLY A 6 4.148 0.577 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.973 -0.024 -5.978 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.191 -1.260 -5.734 1.00 0.00 H new ATOM 74 N GLU A 7 2.187 -1.805 -4.540 1.00 0.00 N ATOM 75 CA GLU A 7 1.095 -2.765 -4.503 1.00 0.00 C ATOM 76 C GLU A 7 -0.241 -2.054 -4.485 1.00 0.00 C ATOM 77 O GLU A 7 -0.379 -0.976 -3.903 1.00 0.00 O ATOM 78 CB GLU A 7 1.175 -3.654 -3.261 1.00 0.00 C ATOM 79 CG GLU A 7 2.516 -4.341 -3.074 1.00 0.00 C ATOM 80 CD GLU A 7 2.656 -4.997 -1.716 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.902 -4.631 -0.787 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.538 -5.856 -1.560 1.00 0.00 O ATOM 0 H GLU A 7 2.109 -1.050 -3.858 1.00 0.00 H new ATOM 0 HA GLU A 7 1.184 -3.380 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.964 -3.048 -2.380 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.395 -4.413 -3.320 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.644 -5.094 -3.851 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.314 -3.610 -3.203 1.00 0.00 H new ATOM 89 N THR A 8 -1.226 -2.686 -5.085 1.00 0.00 N ATOM 90 CA THR A 8 -2.571 -2.156 -5.099 1.00 0.00 C ATOM 91 C THR A 8 -3.319 -2.753 -3.926 1.00 0.00 C ATOM 92 O THR A 8 -3.105 -3.916 -3.586 1.00 0.00 O ATOM 93 CB THR A 8 -3.314 -2.486 -6.398 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.243 -3.895 -6.656 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.734 -1.712 -7.571 1.00 0.00 C ATOM 0 H THR A 8 -1.118 -3.575 -5.573 1.00 0.00 H new ATOM 0 HA THR A 8 -2.517 -1.070 -5.029 1.00 0.00 H new ATOM 0 HB THR A 8 -4.357 -2.192 -6.280 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.721 -4.100 -7.487 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.280 -1.965 -8.480 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.823 -0.642 -7.381 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.683 -1.973 -7.695 1.00 0.00 H new ATOM 103 N CYS A 9 -4.170 -1.980 -3.292 1.00 0.00 N ATOM 104 CA CYS A 9 -4.887 -2.499 -2.141 1.00 0.00 C ATOM 105 C CYS A 9 -6.395 -2.360 -2.300 1.00 0.00 C ATOM 106 O CYS A 9 -7.116 -2.187 -1.325 1.00 0.00 O ATOM 107 CB CYS A 9 -4.401 -1.807 -0.862 1.00 0.00 C ATOM 108 SG CYS A 9 -5.081 -0.135 -0.588 1.00 0.00 S ATOM 0 H CYS A 9 -4.382 -1.014 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.674 -3.565 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.658 -2.433 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.313 -1.741 -0.893 1.00 0.00 H new ATOM 113 N THR A 10 -6.883 -2.478 -3.530 1.00 0.00 N ATOM 114 CA THR A 10 -8.317 -2.389 -3.773 1.00 0.00 C ATOM 115 C THR A 10 -9.039 -3.550 -3.087 1.00 0.00 C ATOM 116 O THR A 10 -10.212 -3.448 -2.737 1.00 0.00 O ATOM 117 CB THR A 10 -8.651 -2.352 -5.281 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.049 -2.102 -5.471 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.266 -3.648 -5.977 1.00 0.00 C ATOM 0 H THR A 10 -6.316 -2.633 -4.363 1.00 0.00 H new ATOM 0 HA THR A 10 -8.667 -1.449 -3.347 1.00 0.00 H new ATOM 0 HB THR A 10 -8.068 -1.545 -5.725 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.250 -2.079 -6.430 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.517 -3.581 -7.036 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.194 -3.815 -5.868 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.810 -4.478 -5.527 1.00 0.00 H new ATOM 127 N LEU A 11 -8.308 -4.642 -2.880 1.00 0.00 N ATOM 128 CA LEU A 11 -8.845 -5.822 -2.205 1.00 0.00 C ATOM 129 C LEU A 11 -8.821 -5.623 -0.692 1.00 0.00 C ATOM 130 O LEU A 11 -9.399 -6.403 0.059 1.00 0.00 O ATOM 131 CB LEU A 11 -8.041 -7.082 -2.557 1.00 0.00 C ATOM 132 CG LEU A 11 -8.167 -7.592 -3.996 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.619 -7.577 -4.454 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.288 -6.789 -4.943 1.00 0.00 C ATOM 0 H LEU A 11 -7.335 -4.735 -3.172 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.872 -5.955 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.988 -6.882 -2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.348 -7.882 -1.883 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.819 -8.625 -4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.681 -7.944 -5.479 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.213 -8.218 -3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.004 -6.558 -4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.399 -7.174 -5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.588 -5.741 -4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.246 -6.875 -4.634 1.00 0.00 H new ATOM 146 N GLY A 12 -8.127 -4.577 -0.259 1.00 0.00 N ATOM 147 CA GLY A 12 -8.009 -4.284 1.157 1.00 0.00 C ATOM 148 C GLY A 12 -6.908 -5.091 1.810 1.00 0.00 C ATOM 149 O GLY A 12 -7.075 -5.618 2.908 1.00 0.00 O ATOM 0 H GLY A 12 -7.640 -3.921 -0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.809 -3.221 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.957 -4.496 1.652 1.00 0.00 H new ATOM 153 N THR A 13 -5.778 -5.189 1.123 1.00 0.00 N ATOM 154 CA THR A 13 -4.633 -5.943 1.616 1.00 0.00 C ATOM 155 C THR A 13 -3.329 -5.416 1.020 1.00 0.00 C ATOM 156 O THR A 13 -3.324 -4.853 -0.075 1.00 0.00 O ATOM 157 CB THR A 13 -4.774 -7.442 1.282 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.697 -7.617 0.198 1.00 0.00 O ATOM 159 CG2 THR A 13 -5.244 -8.235 2.493 1.00 0.00 C ATOM 0 H THR A 13 -5.629 -4.751 0.214 1.00 0.00 H new ATOM 0 HA THR A 13 -4.606 -5.818 2.698 1.00 0.00 H new ATOM 0 HB THR A 13 -3.793 -7.817 0.990 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.780 -8.571 -0.010 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.334 -9.288 2.226 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.522 -8.126 3.302 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.214 -7.860 2.820 1.00 0.00 H new ATOM 167 N CYS A 14 -2.233 -5.616 1.746 1.00 0.00 N ATOM 168 CA CYS A 14 -0.910 -5.191 1.320 1.00 0.00 C ATOM 169 C CYS A 14 0.098 -6.226 1.791 1.00 0.00 C ATOM 170 O CYS A 14 0.092 -6.620 2.958 1.00 0.00 O ATOM 171 CB CYS A 14 -0.556 -3.812 1.895 1.00 0.00 C ATOM 172 SG CYS A 14 -1.635 -2.456 1.322 1.00 0.00 S ATOM 0 H CYS A 14 -2.242 -6.082 2.653 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.892 -5.107 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.603 -3.863 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.475 -3.576 1.631 1.00 0.00 H new ATOM 177 N TYR A 15 0.934 -6.676 0.880 1.00 0.00 N ATOM 178 CA TYR A 15 1.943 -7.683 1.183 1.00 0.00 C ATOM 179 C TYR A 15 3.175 -7.043 1.809 1.00 0.00 C ATOM 180 O TYR A 15 3.838 -7.646 2.655 1.00 0.00 O ATOM 181 CB TYR A 15 2.343 -8.456 -0.080 1.00 0.00 C ATOM 182 CG TYR A 15 1.234 -9.304 -0.672 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.058 -8.729 -1.143 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.370 -10.683 -0.767 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.948 -9.502 -1.688 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.368 -11.464 -1.311 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.788 -10.869 -1.769 1.00 0.00 C ATOM 188 OH TYR A 15 -1.788 -11.643 -2.311 1.00 0.00 O ATOM 0 H TYR A 15 0.938 -6.359 -0.090 1.00 0.00 H new ATOM 0 HA TYR A 15 1.508 -8.382 1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.683 -7.746 -0.834 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.190 -9.100 0.156 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.070 -7.658 -1.081 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.274 -11.153 -0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.854 -9.039 -2.049 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.490 -12.535 -1.377 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.518 -12.585 -2.295 1.00 0.00 H new ATOM 198 N THR A 16 3.481 -5.831 1.373 1.00 0.00 N ATOM 199 CA THR A 16 4.640 -5.105 1.870 1.00 0.00 C ATOM 200 C THR A 16 4.591 -4.890 3.381 1.00 0.00 C ATOM 201 O THR A 16 3.525 -4.853 3.999 1.00 0.00 O ATOM 202 CB THR A 16 4.805 -3.755 1.181 1.00 0.00 C ATOM 203 OG1 THR A 16 3.519 -3.193 0.897 1.00 0.00 O ATOM 204 CG2 THR A 16 5.615 -3.893 -0.098 1.00 0.00 C ATOM 0 H THR A 16 2.939 -5.326 0.671 1.00 0.00 H new ATOM 0 HA THR A 16 5.499 -5.734 1.636 1.00 0.00 H new ATOM 0 HB THR A 16 5.346 -3.088 1.852 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.874 -3.496 1.570 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.718 -2.916 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.603 -4.288 0.138 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.105 -4.574 -0.780 1.00 0.00 H new ATOM 212 N GLN A 17 5.768 -4.760 3.966 1.00 0.00 N ATOM 213 CA GLN A 17 5.897 -4.572 5.404 1.00 0.00 C ATOM 214 C GLN A 17 5.639 -3.125 5.815 1.00 0.00 C ATOM 215 O GLN A 17 6.267 -2.196 5.298 1.00 0.00 O ATOM 216 CB GLN A 17 7.291 -4.994 5.872 1.00 0.00 C ATOM 217 CG GLN A 17 7.731 -6.362 5.365 1.00 0.00 C ATOM 218 CD GLN A 17 6.945 -7.522 5.959 1.00 0.00 C ATOM 219 OE1 GLN A 17 7.126 -8.667 5.557 1.00 0.00 O ATOM 220 NE2 GLN A 17 6.086 -7.246 6.930 1.00 0.00 N ATOM 0 H GLN A 17 6.656 -4.781 3.465 1.00 0.00 H new ATOM 0 HA GLN A 17 5.143 -5.199 5.880 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.014 -4.247 5.544 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.310 -4.999 6.962 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.631 -6.386 4.280 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.789 -6.499 5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.960 -6.283 7.241 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.551 -7.997 7.367 1.00 0.00 H new ATOM 229 N GLY A 18 4.732 -2.956 6.767 1.00 0.00 N ATOM 230 CA GLY A 18 4.396 -1.639 7.284 1.00 0.00 C ATOM 231 C GLY A 18 3.672 -0.761 6.284 1.00 0.00 C ATOM 232 O GLY A 18 3.726 0.464 6.378 1.00 0.00 O ATOM 0 H GLY A 18 4.213 -3.721 7.199 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.773 -1.754 8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.311 -1.138 7.600 1.00 0.00 H new ATOM 236 N CYS A 19 2.983 -1.378 5.339 1.00 0.00 N ATOM 237 CA CYS A 19 2.234 -0.637 4.337 1.00 0.00 C ATOM 238 C CYS A 19 0.776 -0.527 4.768 1.00 0.00 C ATOM 239 O CYS A 19 0.254 -1.419 5.439 1.00 0.00 O ATOM 240 CB CYS A 19 2.351 -1.314 2.971 1.00 0.00 C ATOM 241 SG CYS A 19 2.272 -0.145 1.578 1.00 0.00 S ATOM 0 H CYS A 19 2.926 -2.392 5.244 1.00 0.00 H new ATOM 0 HA CYS A 19 2.650 0.367 4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.293 -1.861 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.551 -2.047 2.867 1.00 0.00 H new ATOM 246 N THR A 20 0.121 0.562 4.397 1.00 0.00 N ATOM 247 CA THR A 20 -1.269 0.772 4.762 1.00 0.00 C ATOM 248 C THR A 20 -2.100 0.987 3.512 1.00 0.00 C ATOM 249 O THR A 20 -1.639 1.605 2.554 1.00 0.00 O ATOM 250 CB THR A 20 -1.445 1.974 5.719 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.861 3.156 5.156 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.810 1.687 7.073 1.00 0.00 C ATOM 0 H THR A 20 0.531 1.314 3.843 1.00 0.00 H new ATOM 0 HA THR A 20 -1.609 -0.120 5.288 1.00 0.00 H new ATOM 0 HB THR A 20 -2.514 2.135 5.858 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.073 2.979 4.920 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.947 2.547 7.729 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.283 0.812 7.519 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.255 1.496 6.942 1.00 0.00 H new ATOM 260 N CYS A 21 -3.308 0.458 3.506 1.00 0.00 N ATOM 261 CA CYS A 21 -4.167 0.589 2.349 1.00 0.00 C ATOM 262 C CYS A 21 -4.652 2.021 2.166 1.00 0.00 C ATOM 263 O CYS A 21 -5.252 2.619 3.058 1.00 0.00 O ATOM 264 CB CYS A 21 -5.360 -0.359 2.443 1.00 0.00 C ATOM 265 SG CYS A 21 -6.399 -0.383 0.944 1.00 0.00 S ATOM 0 H CYS A 21 -3.713 -0.063 4.284 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.571 0.320 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.996 -1.368 2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.975 -0.071 3.296 1.00 0.00 H new ATOM 270 N SER A 22 -4.403 2.535 0.983 1.00 0.00 N ATOM 271 CA SER A 22 -4.811 3.863 0.585 1.00 0.00 C ATOM 272 C SER A 22 -5.384 3.742 -0.814 1.00 0.00 C ATOM 273 O SER A 22 -4.758 4.164 -1.788 1.00 0.00 O ATOM 274 CB SER A 22 -3.627 4.833 0.609 1.00 0.00 C ATOM 275 OG SER A 22 -3.134 5.008 1.929 1.00 0.00 O ATOM 0 H SER A 22 -3.900 2.030 0.254 1.00 0.00 H new ATOM 0 HA SER A 22 -5.553 4.263 1.276 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.831 4.455 -0.032 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.934 5.796 0.202 1.00 0.00 H new ATOM 0 HG SER A 22 -2.560 4.250 2.167 1.00 0.00 H new ATOM 281 N TRP A 23 -6.546 3.084 -0.875 1.00 0.00 N ATOM 282 CA TRP A 23 -7.258 2.781 -2.118 1.00 0.00 C ATOM 283 C TRP A 23 -6.961 3.767 -3.242 1.00 0.00 C ATOM 284 O TRP A 23 -7.121 4.979 -3.095 1.00 0.00 O ATOM 285 CB TRP A 23 -8.768 2.733 -1.869 1.00 0.00 C ATOM 286 CG TRP A 23 -9.530 2.116 -3.003 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.520 0.802 -3.374 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.390 2.787 -3.929 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.330 0.614 -4.466 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.878 1.817 -4.826 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.801 4.114 -4.085 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.752 2.132 -5.862 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.670 4.425 -5.114 1.00 0.00 C ATOM 294 CH2 TRP A 23 -12.138 3.438 -5.990 1.00 0.00 C ATOM 0 H TRP A 23 -7.027 2.741 -0.044 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.896 1.806 -2.443 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.962 2.167 -0.958 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.135 3.745 -1.700 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.957 0.024 -2.880 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.497 -0.277 -4.934 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.446 4.882 -3.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.112 1.373 -6.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.994 5.447 -5.245 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.818 3.713 -6.783 1.00 0.00 H new ATOM 305 N PRO A 24 -6.507 3.234 -4.381 1.00 0.00 N ATOM 306 CA PRO A 24 -6.312 1.807 -4.573 1.00 0.00 C ATOM 307 C PRO A 24 -4.851 1.354 -4.449 1.00 0.00 C ATOM 308 O PRO A 24 -4.465 0.350 -5.051 1.00 0.00 O ATOM 309 CB PRO A 24 -6.790 1.645 -6.016 1.00 0.00 C ATOM 310 CG PRO A 24 -6.493 2.963 -6.687 1.00 0.00 C ATOM 311 CD PRO A 24 -6.161 3.964 -5.598 1.00 0.00 C ATOM 0 HA PRO A 24 -6.831 1.211 -3.822 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.270 0.826 -6.512 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.855 1.416 -6.054 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.659 2.861 -7.381 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.352 3.299 -7.268 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.109 4.248 -5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.741 4.881 -5.700 1.00 0.00 H new ATOM 319 N ILE A 25 -4.032 2.079 -3.691 1.00 0.00 N ATOM 320 CA ILE A 25 -2.619 1.712 -3.555 1.00 0.00 C ATOM 321 C ILE A 25 -2.183 1.560 -2.103 1.00 0.00 C ATOM 322 O ILE A 25 -2.769 2.137 -1.192 1.00 0.00 O ATOM 323 CB ILE A 25 -1.687 2.756 -4.216 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.546 3.997 -3.317 1.00 0.00 C ATOM 325 CG2 ILE A 25 -2.202 3.139 -5.599 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.781 5.135 -3.956 1.00 0.00 C ATOM 0 H ILE A 25 -4.312 2.909 -3.169 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.531 0.750 -4.060 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.700 2.310 -4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.540 4.350 -3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.044 3.709 -2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.532 3.874 -6.046 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.241 2.252 -6.231 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.201 3.566 -5.510 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.725 5.972 -3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.227 4.802 -4.205 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.293 5.452 -4.865 1.00 0.00 H new ATOM 338 N CYS A 26 -1.119 0.802 -1.910 1.00 0.00 N ATOM 339 CA CYS A 26 -0.550 0.596 -0.593 1.00 0.00 C ATOM 340 C CYS A 26 0.452 1.717 -0.297 1.00 0.00 C ATOM 341 O CYS A 26 1.187 2.156 -1.188 1.00 0.00 O ATOM 342 CB CYS A 26 0.107 -0.782 -0.516 1.00 0.00 C ATOM 343 SG CYS A 26 -1.072 -2.166 -0.609 1.00 0.00 S ATOM 0 H CYS A 26 -0.628 0.314 -2.659 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.335 0.628 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.828 -0.876 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.666 -0.856 0.417 1.00 0.00 H new ATOM 348 N LYS A 27 0.454 2.201 0.938 1.00 0.00 N ATOM 349 CA LYS A 27 1.326 3.295 1.344 1.00 0.00 C ATOM 350 C LYS A 27 1.978 3.001 2.695 1.00 0.00 C ATOM 351 O LYS A 27 1.290 2.874 3.701 1.00 0.00 O ATOM 352 CB LYS A 27 0.469 4.558 1.437 1.00 0.00 C ATOM 353 CG LYS A 27 1.205 5.801 1.894 1.00 0.00 C ATOM 354 CD LYS A 27 0.222 6.879 2.322 1.00 0.00 C ATOM 355 CE LYS A 27 -0.758 7.214 1.210 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.091 7.597 1.747 1.00 0.00 N ATOM 0 H LYS A 27 -0.146 1.848 1.684 1.00 0.00 H new ATOM 0 HA LYS A 27 2.127 3.423 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.030 4.753 0.459 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.356 4.369 2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.866 5.554 2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.834 6.175 1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.326 6.544 3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.768 7.777 2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.360 8.031 0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.866 6.354 0.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.609 8.146 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.630 6.739 1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.968 8.174 2.603 1.00 0.00 H new ATOM 370 N ARG A 28 3.298 2.903 2.724 1.00 0.00 N ATOM 371 CA ARG A 28 4.008 2.634 3.968 1.00 0.00 C ATOM 372 C ARG A 28 4.717 3.879 4.465 1.00 0.00 C ATOM 373 O ARG A 28 5.381 4.573 3.696 1.00 0.00 O ATOM 374 CB ARG A 28 5.006 1.488 3.805 1.00 0.00 C ATOM 375 CG ARG A 28 6.163 1.778 2.860 1.00 0.00 C ATOM 376 CD ARG A 28 7.059 0.559 2.700 1.00 0.00 C ATOM 377 NE ARG A 28 7.448 -0.015 3.992 1.00 0.00 N ATOM 378 CZ ARG A 28 8.290 0.560 4.855 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.905 1.696 4.541 1.00 0.00 N ATOM 380 NH2 ARG A 28 8.521 -0.014 6.030 1.00 0.00 N ATOM 0 H ARG A 28 3.898 3.005 1.906 1.00 0.00 H new ATOM 0 HA ARG A 28 3.266 2.335 4.709 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.411 1.235 4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.472 0.609 3.444 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.775 2.078 1.887 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.747 2.615 3.242 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.540 -0.196 2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.954 0.838 2.144 1.00 0.00 H new ATOM 0 HE ARG A 28 7.047 -0.917 4.250 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.735 2.135 3.636 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.547 2.129 5.205 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.056 -0.890 6.270 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.163 0.421 6.693 1.00 0.00 H new ATOM 394 N ASN A 29 4.562 4.150 5.753 1.00 0.00 N ATOM 395 CA ASN A 29 5.174 5.319 6.397 1.00 0.00 C ATOM 396 C ASN A 29 4.803 6.600 5.648 1.00 0.00 C ATOM 397 O ASN A 29 5.620 7.506 5.484 1.00 0.00 O ATOM 398 CB ASN A 29 6.700 5.164 6.464 1.00 0.00 C ATOM 399 CG ASN A 29 7.340 6.097 7.477 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.117 5.970 8.679 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.135 7.042 7.000 1.00 0.00 N ATOM 0 H ASN A 29 4.011 3.571 6.386 1.00 0.00 H new ATOM 0 HA ASN A 29 4.789 5.388 7.415 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.945 4.133 6.720 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.124 5.358 5.479 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.588 7.697 7.637 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.295 7.115 5.995 1.00 0.00 H new TER 408 ASN A 29