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 132:sc= 1.12 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.963 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.246 (180deg=-0.246) USER MOD Single : A 8 THR OG1 : rot 35:sc= 0.0648 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 92:sc= 1.25 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.228 K(o=-0.23,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.941 8.220 0.903 1.00 0.00 N ATOM 2 CA GLY A 1 1.873 8.946 0.247 1.00 0.00 C ATOM 3 C GLY A 1 1.820 8.691 -1.250 1.00 0.00 C ATOM 4 O GLY A 1 0.747 8.731 -1.850 1.00 0.00 O ATOM 0 H2 GLY A 1 2.930 8.431 1.921 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.920 8.662 0.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.003 10.014 0.425 1.00 0.00 H new ATOM 8 N VAL A 2 2.974 8.431 -1.856 1.00 0.00 N ATOM 9 CA VAL A 2 3.042 8.179 -3.293 1.00 0.00 C ATOM 10 C VAL A 2 2.643 6.735 -3.613 1.00 0.00 C ATOM 11 O VAL A 2 3.208 5.786 -3.071 1.00 0.00 O ATOM 12 CB VAL A 2 4.451 8.459 -3.846 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.424 8.561 -5.363 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.033 9.725 -3.232 1.00 0.00 C ATOM 0 H VAL A 2 3.873 8.389 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 2 2.339 8.859 -3.774 1.00 0.00 H new ATOM 0 HB VAL A 2 5.094 7.623 -3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.430 8.759 -5.732 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.061 7.624 -5.784 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.761 9.374 -5.661 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.029 9.902 -3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.389 10.573 -3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.098 9.608 -2.150 1.00 0.00 H new ATOM 24 N PRO A 3 1.646 6.542 -4.484 1.00 0.00 N ATOM 25 CA PRO A 3 1.162 5.208 -4.851 1.00 0.00 C ATOM 26 C PRO A 3 2.029 4.490 -5.883 1.00 0.00 C ATOM 27 O PRO A 3 1.526 4.005 -6.894 1.00 0.00 O ATOM 28 CB PRO A 3 -0.226 5.495 -5.419 1.00 0.00 C ATOM 29 CG PRO A 3 -0.118 6.862 -6.005 1.00 0.00 C ATOM 30 CD PRO A 3 0.888 7.609 -5.167 1.00 0.00 C ATOM 0 HA PRO A 3 1.174 4.534 -3.995 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.504 4.761 -6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.988 5.456 -4.641 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.203 6.814 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.084 7.367 -5.993 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.539 8.229 -5.783 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.399 8.271 -4.453 1.00 0.00 H new ATOM 38 N ILE A 4 3.325 4.394 -5.619 1.00 0.00 N ATOM 39 CA ILE A 4 4.228 3.699 -6.542 1.00 0.00 C ATOM 40 C ILE A 4 4.332 2.217 -6.193 1.00 0.00 C ATOM 41 O ILE A 4 5.148 1.493 -6.757 1.00 0.00 O ATOM 42 CB ILE A 4 5.656 4.304 -6.599 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.392 4.177 -5.251 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.604 5.754 -7.058 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.016 5.222 -4.222 1.00 0.00 C ATOM 0 H ILE A 4 3.775 4.780 -4.789 1.00 0.00 H new ATOM 0 HA ILE A 4 3.781 3.828 -7.528 1.00 0.00 H new ATOM 0 HB ILE A 4 6.226 3.729 -7.329 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.192 3.189 -4.835 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.465 4.235 -5.432 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.614 6.161 -7.092 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.159 5.805 -8.052 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.002 6.335 -6.360 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.584 5.053 -3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.243 6.214 -4.612 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.950 5.152 -4.006 1.00 0.00 H new ATOM 57 N CYS A 5 3.499 1.773 -5.264 1.00 0.00 N ATOM 58 CA CYS A 5 3.497 0.380 -4.844 1.00 0.00 C ATOM 59 C CYS A 5 2.549 -0.425 -5.729 1.00 0.00 C ATOM 60 O CYS A 5 2.816 -1.576 -6.062 1.00 0.00 O ATOM 61 CB CYS A 5 3.078 0.276 -3.376 1.00 0.00 C ATOM 62 SG CYS A 5 3.760 1.604 -2.324 1.00 0.00 S ATOM 0 H CYS A 5 2.814 2.359 -4.786 1.00 0.00 H new ATOM 0 HA CYS A 5 4.503 -0.028 -4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.990 0.299 -3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.399 -0.688 -2.983 1.00 0.00 H new ATOM 67 N GLY A 6 1.444 0.209 -6.119 1.00 0.00 N ATOM 68 CA GLY A 6 0.465 -0.435 -6.977 1.00 0.00 C ATOM 69 C GLY A 6 -0.258 -1.581 -6.296 1.00 0.00 C ATOM 70 O GLY A 6 -0.689 -2.527 -6.953 1.00 0.00 O ATOM 0 H GLY A 6 1.210 1.165 -5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.266 0.305 -7.304 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.964 -0.808 -7.872 1.00 0.00 H new ATOM 74 N GLU A 7 -0.404 -1.491 -4.983 1.00 0.00 N ATOM 75 CA GLU A 7 -1.086 -2.522 -4.225 1.00 0.00 C ATOM 76 C GLU A 7 -2.380 -1.987 -3.640 1.00 0.00 C ATOM 77 O GLU A 7 -2.452 -0.826 -3.233 1.00 0.00 O ATOM 78 CB GLU A 7 -0.218 -3.038 -3.081 1.00 0.00 C ATOM 79 CG GLU A 7 1.147 -3.541 -3.500 1.00 0.00 C ATOM 80 CD GLU A 7 1.872 -4.194 -2.348 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.453 -5.285 -1.921 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.844 -3.601 -1.839 1.00 0.00 O ATOM 0 H GLU A 7 -0.058 -0.713 -4.422 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.296 -3.339 -4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.087 -2.238 -2.353 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.748 -3.845 -2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.038 -4.256 -4.315 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.741 -2.710 -3.882 1.00 0.00 H new ATOM 89 N THR A 8 -3.387 -2.834 -3.577 1.00 0.00 N ATOM 90 CA THR A 8 -4.658 -2.451 -3.011 1.00 0.00 C ATOM 91 C THR A 8 -4.682 -2.773 -1.524 1.00 0.00 C ATOM 92 O THR A 8 -4.384 -3.895 -1.119 1.00 0.00 O ATOM 93 CB THR A 8 -5.815 -3.174 -3.710 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.508 -4.568 -3.840 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.088 -2.574 -5.081 1.00 0.00 C ATOM 0 H THR A 8 -3.346 -3.796 -3.913 1.00 0.00 H new ATOM 0 HA THR A 8 -4.783 -1.378 -3.157 1.00 0.00 H new ATOM 0 HB THR A 8 -6.711 -3.053 -3.102 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.998 -4.865 -3.058 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.913 -3.107 -5.553 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.350 -1.522 -4.972 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.196 -2.663 -5.701 1.00 0.00 H new ATOM 103 N CYS A 9 -5.053 -1.797 -0.716 1.00 0.00 N ATOM 104 CA CYS A 9 -5.127 -1.980 0.723 1.00 0.00 C ATOM 105 C CYS A 9 -6.519 -2.468 1.107 1.00 0.00 C ATOM 106 O CYS A 9 -6.942 -2.361 2.250 1.00 0.00 O ATOM 107 CB CYS A 9 -4.784 -0.664 1.441 1.00 0.00 C ATOM 108 SG CYS A 9 -4.873 -0.728 3.263 1.00 0.00 S ATOM 0 H CYS A 9 -5.310 -0.863 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.401 -2.732 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.777 -0.363 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.462 0.112 1.087 1.00 0.00 H new ATOM 113 N THR A 10 -7.226 -3.024 0.135 1.00 0.00 N ATOM 114 CA THR A 10 -8.564 -3.537 0.356 1.00 0.00 C ATOM 115 C THR A 10 -8.571 -4.621 1.430 1.00 0.00 C ATOM 116 O THR A 10 -9.480 -4.684 2.255 1.00 0.00 O ATOM 117 CB THR A 10 -9.152 -4.095 -0.948 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.135 -4.805 -1.668 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.710 -2.976 -1.816 1.00 0.00 C ATOM 0 H THR A 10 -6.889 -3.131 -0.822 1.00 0.00 H new ATOM 0 HA THR A 10 -9.181 -2.707 0.699 1.00 0.00 H new ATOM 0 HB THR A 10 -9.968 -4.773 -0.697 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.512 -5.162 -2.499 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.120 -3.398 -2.734 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.497 -2.453 -1.273 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.912 -2.275 -2.064 1.00 0.00 H new ATOM 127 N LEU A 11 -7.546 -5.463 1.410 1.00 0.00 N ATOM 128 CA LEU A 11 -7.419 -6.542 2.382 1.00 0.00 C ATOM 129 C LEU A 11 -6.554 -6.111 3.564 1.00 0.00 C ATOM 130 O LEU A 11 -6.233 -6.919 4.432 1.00 0.00 O ATOM 131 CB LEU A 11 -6.817 -7.784 1.719 1.00 0.00 C ATOM 132 CG LEU A 11 -7.629 -8.362 0.557 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.905 -9.547 -0.059 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.018 -8.772 1.027 1.00 0.00 C ATOM 0 H LEU A 11 -6.788 -5.419 0.729 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.415 -6.783 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.820 -7.535 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.696 -8.558 2.477 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.738 -7.590 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.496 -9.946 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.933 -9.225 -0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.766 -10.321 0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.580 -9.180 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.930 -9.528 1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.540 -7.901 1.424 1.00 0.00 H new ATOM 146 N GLY A 12 -6.191 -4.830 3.590 1.00 0.00 N ATOM 147 CA GLY A 12 -5.374 -4.301 4.668 1.00 0.00 C ATOM 148 C GLY A 12 -4.010 -4.963 4.755 1.00 0.00 C ATOM 149 O GLY A 12 -3.565 -5.336 5.841 1.00 0.00 O ATOM 0 H GLY A 12 -6.451 -4.146 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.243 -3.228 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.898 -4.435 5.614 1.00 0.00 H new ATOM 153 N THR A 13 -3.343 -5.114 3.617 1.00 0.00 N ATOM 154 CA THR A 13 -2.028 -5.740 3.580 1.00 0.00 C ATOM 155 C THR A 13 -1.243 -5.302 2.343 1.00 0.00 C ATOM 156 O THR A 13 -1.769 -5.304 1.231 1.00 0.00 O ATOM 157 CB THR A 13 -2.143 -7.286 3.580 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.877 -7.733 4.727 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.768 -7.942 3.579 1.00 0.00 C ATOM 0 H THR A 13 -3.692 -4.811 2.708 1.00 0.00 H new ATOM 0 HA THR A 13 -1.498 -5.418 4.476 1.00 0.00 H new ATOM 0 HB THR A 13 -2.671 -7.575 2.671 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.943 -8.711 4.713 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.882 -9.026 3.579 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.219 -7.635 2.689 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.218 -7.635 4.468 1.00 0.00 H new ATOM 167 N CYS A 14 0.020 -4.949 2.551 1.00 0.00 N ATOM 168 CA CYS A 14 0.906 -4.534 1.470 1.00 0.00 C ATOM 169 C CYS A 14 2.166 -5.382 1.523 1.00 0.00 C ATOM 170 O CYS A 14 2.704 -5.636 2.603 1.00 0.00 O ATOM 171 CB CYS A 14 1.276 -3.055 1.592 1.00 0.00 C ATOM 172 SG CYS A 14 -0.124 -1.946 1.989 1.00 0.00 S ATOM 0 H CYS A 14 0.458 -4.942 3.472 1.00 0.00 H new ATOM 0 HA CYS A 14 0.391 -4.672 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.037 -2.948 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.726 -2.729 0.654 1.00 0.00 H new ATOM 177 N TYR A 15 2.621 -5.833 0.370 1.00 0.00 N ATOM 178 CA TYR A 15 3.802 -6.665 0.287 1.00 0.00 C ATOM 179 C TYR A 15 5.053 -5.811 0.162 1.00 0.00 C ATOM 180 O TYR A 15 6.144 -6.228 0.560 1.00 0.00 O ATOM 181 CB TYR A 15 3.703 -7.625 -0.898 1.00 0.00 C ATOM 182 CG TYR A 15 2.645 -8.700 -0.743 1.00 0.00 C ATOM 183 CD1 TYR A 15 1.305 -8.375 -0.560 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.991 -10.046 -0.786 1.00 0.00 C ATOM 185 CE1 TYR A 15 0.343 -9.358 -0.423 1.00 0.00 C ATOM 186 CE2 TYR A 15 2.034 -11.033 -0.650 1.00 0.00 C ATOM 187 CZ TYR A 15 0.714 -10.685 -0.469 1.00 0.00 C ATOM 188 OH TYR A 15 -0.241 -11.665 -0.333 1.00 0.00 O ATOM 0 H TYR A 15 2.184 -5.634 -0.530 1.00 0.00 H new ATOM 0 HA TYR A 15 3.868 -7.249 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.491 -7.050 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.671 -8.103 -1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.011 -7.336 -0.524 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.025 -10.324 -0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.693 -9.088 -0.281 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.320 -12.074 -0.686 1.00 0.00 H new ATOM 0 HH TYR A 15 0.184 -12.546 -0.389 1.00 0.00 H new ATOM 198 N THR A 16 4.903 -4.618 -0.395 1.00 0.00 N ATOM 199 CA THR A 16 6.040 -3.729 -0.564 1.00 0.00 C ATOM 200 C THR A 16 6.405 -3.060 0.759 1.00 0.00 C ATOM 201 O THR A 16 5.738 -2.121 1.205 1.00 0.00 O ATOM 202 CB THR A 16 5.767 -2.650 -1.629 1.00 0.00 C ATOM 203 OG1 THR A 16 5.217 -3.256 -2.803 1.00 0.00 O ATOM 204 CG2 THR A 16 7.049 -1.917 -1.996 1.00 0.00 C ATOM 0 H THR A 16 4.015 -4.247 -0.734 1.00 0.00 H new ATOM 0 HA THR A 16 6.876 -4.341 -0.902 1.00 0.00 H new ATOM 0 HB THR A 16 5.058 -1.933 -1.216 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.239 -3.247 -2.748 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.832 -1.160 -2.750 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.461 -1.438 -1.108 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.773 -2.628 -2.394 1.00 0.00 H new ATOM 212 N ALA A 17 7.473 -3.554 1.380 1.00 0.00 N ATOM 213 CA ALA A 17 7.939 -3.015 2.649 1.00 0.00 C ATOM 214 C ALA A 17 8.236 -1.528 2.515 1.00 0.00 C ATOM 215 O ALA A 17 9.026 -1.113 1.661 1.00 0.00 O ATOM 216 CB ALA A 17 9.175 -3.766 3.121 1.00 0.00 C ATOM 0 H ALA A 17 8.031 -4.329 1.022 1.00 0.00 H new ATOM 0 HA ALA A 17 7.152 -3.144 3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.512 -3.352 4.071 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.932 -4.821 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.968 -3.665 2.380 1.00 0.00 H new ATOM 222 N GLY A 18 7.583 -0.728 3.341 1.00 0.00 N ATOM 223 CA GLY A 18 7.770 0.703 3.286 1.00 0.00 C ATOM 224 C GLY A 18 6.518 1.416 2.820 1.00 0.00 C ATOM 225 O GLY A 18 6.375 2.621 3.009 1.00 0.00 O ATOM 0 H GLY A 18 6.924 -1.047 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.052 1.071 4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.594 0.936 2.611 1.00 0.00 H new ATOM 229 N CYS A 19 5.607 0.669 2.213 1.00 0.00 N ATOM 230 CA CYS A 19 4.361 1.243 1.730 1.00 0.00 C ATOM 231 C CYS A 19 3.308 1.225 2.829 1.00 0.00 C ATOM 232 O CYS A 19 3.153 0.231 3.539 1.00 0.00 O ATOM 233 CB CYS A 19 3.853 0.482 0.501 1.00 0.00 C ATOM 234 SG CYS A 19 4.924 0.637 -0.966 1.00 0.00 S ATOM 0 H CYS A 19 5.707 -0.332 2.044 1.00 0.00 H new ATOM 0 HA CYS A 19 4.552 2.277 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.754 -0.573 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.856 0.844 0.250 1.00 0.00 H new ATOM 239 N SER A 20 2.596 2.329 2.963 1.00 0.00 N ATOM 240 CA SER A 20 1.558 2.457 3.966 1.00 0.00 C ATOM 241 C SER A 20 0.234 1.955 3.406 1.00 0.00 C ATOM 242 O SER A 20 -0.058 2.133 2.224 1.00 0.00 O ATOM 243 CB SER A 20 1.437 3.918 4.397 1.00 0.00 C ATOM 244 OG SER A 20 2.705 4.445 4.750 1.00 0.00 O ATOM 0 H SER A 20 2.721 3.158 2.382 1.00 0.00 H new ATOM 0 HA SER A 20 1.818 1.855 4.837 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.006 4.506 3.587 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.757 3.997 5.245 1.00 0.00 H new ATOM 0 HG SER A 20 2.606 5.382 5.021 1.00 0.00 H new ATOM 250 N CYS A 21 -0.556 1.319 4.250 1.00 0.00 N ATOM 251 CA CYS A 21 -1.837 0.782 3.828 1.00 0.00 C ATOM 252 C CYS A 21 -2.913 1.854 3.966 1.00 0.00 C ATOM 253 O CYS A 21 -3.654 1.890 4.949 1.00 0.00 O ATOM 254 CB CYS A 21 -2.183 -0.450 4.668 1.00 0.00 C ATOM 255 SG CYS A 21 -3.183 -1.707 3.805 1.00 0.00 S ATOM 0 H CYS A 21 -0.334 1.161 5.233 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.782 0.481 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.256 -0.913 5.007 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.722 -0.126 5.558 1.00 0.00 H new ATOM 260 N SER A 22 -2.987 2.730 2.975 1.00 0.00 N ATOM 261 CA SER A 22 -3.961 3.805 2.969 1.00 0.00 C ATOM 262 C SER A 22 -5.232 3.324 2.285 1.00 0.00 C ATOM 263 O SER A 22 -5.464 3.639 1.118 1.00 0.00 O ATOM 264 CB SER A 22 -3.383 5.022 2.245 1.00 0.00 C ATOM 265 OG SER A 22 -2.057 5.289 2.681 1.00 0.00 O ATOM 0 H SER A 22 -2.376 2.714 2.158 1.00 0.00 H new ATOM 0 HA SER A 22 -4.199 4.096 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.388 4.846 1.169 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.013 5.892 2.429 1.00 0.00 H new ATOM 0 HG SER A 22 -1.476 5.418 1.902 1.00 0.00 H new ATOM 271 N TRP A 23 -6.012 2.520 3.012 1.00 0.00 N ATOM 272 CA TRP A 23 -7.250 1.924 2.503 1.00 0.00 C ATOM 273 C TRP A 23 -7.992 2.854 1.543 1.00 0.00 C ATOM 274 O TRP A 23 -8.258 4.012 1.866 1.00 0.00 O ATOM 275 CB TRP A 23 -8.181 1.561 3.661 1.00 0.00 C ATOM 276 CG TRP A 23 -9.301 0.653 3.250 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.214 -0.685 3.008 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.665 1.017 3.003 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.440 -1.184 2.643 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.348 -0.159 2.633 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.375 2.218 3.066 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.707 -0.164 2.328 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.724 2.211 2.762 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.377 1.027 2.398 1.00 0.00 C ATOM 0 H TRP A 23 -5.801 2.263 3.976 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.963 1.027 1.954 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.601 1.080 4.449 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.598 2.475 4.085 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.310 -1.270 3.091 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.641 -2.158 2.417 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.879 3.136 3.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.214 -1.075 2.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.283 3.134 2.806 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.432 1.054 2.168 1.00 0.00 H new ATOM 295 N PRO A 24 -8.324 2.359 0.339 1.00 0.00 N ATOM 296 CA PRO A 24 -8.035 0.998 -0.095 1.00 0.00 C ATOM 297 C PRO A 24 -6.800 0.878 -1.004 1.00 0.00 C ATOM 298 O PRO A 24 -6.789 0.057 -1.922 1.00 0.00 O ATOM 299 CB PRO A 24 -9.298 0.678 -0.889 1.00 0.00 C ATOM 300 CG PRO A 24 -9.714 1.986 -1.501 1.00 0.00 C ATOM 301 CD PRO A 24 -9.042 3.089 -0.708 1.00 0.00 C ATOM 0 HA PRO A 24 -7.806 0.335 0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.103 -0.072 -1.655 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.080 0.278 -0.243 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.418 2.031 -2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.798 2.097 -1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.363 3.675 -1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.770 3.784 -0.288 1.00 0.00 H new ATOM 309 N VAL A 25 -5.763 1.680 -0.766 1.00 0.00 N ATOM 310 CA VAL A 25 -4.556 1.633 -1.601 1.00 0.00 C ATOM 311 C VAL A 25 -3.264 1.720 -0.771 1.00 0.00 C ATOM 312 O VAL A 25 -3.169 2.480 0.191 1.00 0.00 O ATOM 313 CB VAL A 25 -4.550 2.785 -2.642 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.336 2.693 -3.557 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.829 2.792 -3.467 1.00 0.00 C ATOM 0 H VAL A 25 -5.730 2.365 -0.011 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.581 0.669 -2.109 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.495 3.722 -2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.359 3.513 -4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.426 2.758 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.354 1.743 -4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.794 3.610 -4.186 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.924 1.845 -3.999 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.687 2.926 -2.808 1.00 0.00 H new ATOM 325 N CYS A 26 -2.257 0.956 -1.171 1.00 0.00 N ATOM 326 CA CYS A 26 -0.973 0.979 -0.497 1.00 0.00 C ATOM 327 C CYS A 26 -0.108 2.062 -1.130 1.00 0.00 C ATOM 328 O CYS A 26 0.223 1.993 -2.317 1.00 0.00 O ATOM 329 CB CYS A 26 -0.280 -0.380 -0.610 1.00 0.00 C ATOM 330 SG CYS A 26 -1.142 -1.742 0.242 1.00 0.00 S ATOM 0 H CYS A 26 -2.308 0.313 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.123 1.194 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.178 -0.635 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.728 -0.294 -0.204 1.00 0.00 H new ATOM 335 N THR A 27 0.235 3.071 -0.349 1.00 0.00 N ATOM 336 CA THR A 27 1.036 4.177 -0.841 1.00 0.00 C ATOM 337 C THR A 27 2.317 4.333 -0.033 1.00 0.00 C ATOM 338 O THR A 27 2.294 4.336 1.195 1.00 0.00 O ATOM 339 CB THR A 27 0.236 5.494 -0.798 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.369 5.667 0.492 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.846 5.512 -1.867 1.00 0.00 C ATOM 0 H THR A 27 -0.030 3.147 0.633 1.00 0.00 H new ATOM 0 HA THR A 27 1.300 3.953 -1.874 1.00 0.00 H new ATOM 0 HB THR A 27 0.931 6.312 -0.988 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.873 6.507 0.507 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.395 6.452 -1.814 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.387 5.415 -2.851 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.533 4.682 -1.704 1.00 0.00 H new ATOM 349 N ARG A 28 3.433 4.476 -0.724 1.00 0.00 N ATOM 350 CA ARG A 28 4.714 4.648 -0.066 1.00 0.00 C ATOM 351 C ARG A 28 4.955 6.126 0.171 1.00 0.00 C ATOM 352 O ARG A 28 5.107 6.894 -0.782 1.00 0.00 O ATOM 353 CB ARG A 28 5.837 4.069 -0.922 1.00 0.00 C ATOM 354 CG ARG A 28 7.146 3.904 -0.176 1.00 0.00 C ATOM 355 CD ARG A 28 8.277 3.549 -1.124 1.00 0.00 C ATOM 356 NE ARG A 28 9.428 2.982 -0.419 1.00 0.00 N ATOM 357 CZ ARG A 28 9.455 1.746 0.086 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.431 0.921 -0.105 1.00 0.00 N ATOM 359 NH2 ARG A 28 10.516 1.325 0.765 1.00 0.00 N ATOM 0 H ARG A 28 3.478 4.476 -1.743 1.00 0.00 H new ATOM 0 HA ARG A 28 4.701 4.119 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.524 3.099 -1.309 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.998 4.718 -1.782 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.386 4.827 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.042 3.124 0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.918 2.834 -1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.588 4.442 -1.667 1.00 0.00 H new ATOM 0 HE ARG A 28 10.258 3.565 -0.307 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.619 1.231 -0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.457 -0.022 0.283 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.313 1.946 0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.534 0.380 1.149 1.00 0.00 H new ATOM 373 N ASN A 29 4.964 6.519 1.439 1.00 0.00 N ATOM 374 CA ASN A 29 5.159 7.917 1.818 1.00 0.00 C ATOM 375 C ASN A 29 4.118 8.794 1.131 1.00 0.00 C ATOM 376 O ASN A 29 4.375 9.951 0.808 1.00 0.00 O ATOM 377 CB ASN A 29 6.574 8.397 1.458 1.00 0.00 C ATOM 378 CG ASN A 29 7.663 7.662 2.219 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.842 6.454 2.070 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.404 8.391 3.042 1.00 0.00 N ATOM 0 H ASN A 29 4.838 5.886 2.229 1.00 0.00 H new ATOM 0 HA ASN A 29 5.039 7.996 2.899 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.735 8.266 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.652 9.465 1.663 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.153 7.952 3.578 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.225 9.391 3.139 1.00 0.00 H new