USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.243 (180deg=0.0395) USER MOD Single : A 4 SER OG : rot 60:sc= 0.289 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 83:sc= 1.18 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 1.39 (180deg=1.3) USER MOD Single : A 24 TYR OH : rot 150:sc=-0.00657 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0389 F(o=-2.4!,f=-0.039) USER MOD Single : A 30 THR OG1 : rot 86:sc= 0.00526 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.917 1.052 -6.135 1.00 0.00 N ATOM 2 CA CYS A 1 0.818 -0.395 -6.132 1.00 0.00 C ATOM 3 C CYS A 1 -0.608 -0.802 -6.473 1.00 0.00 C ATOM 4 O CYS A 1 -1.564 -0.269 -5.908 1.00 0.00 O ATOM 5 CB CYS A 1 1.206 -0.982 -4.771 1.00 0.00 C ATOM 6 SG CYS A 1 2.819 -0.427 -4.135 1.00 0.00 S ATOM 0 H3 CYS A 1 1.635 1.352 -5.445 1.00 0.00 H new ATOM 0 HA CYS A 1 1.511 -0.786 -6.877 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.436 -0.722 -4.045 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.216 -2.069 -4.849 1.00 0.00 H new ATOM 11 N GLY A 2 -0.738 -1.747 -7.392 1.00 0.00 N ATOM 12 CA GLY A 2 -2.045 -2.227 -7.810 1.00 0.00 C ATOM 13 C GLY A 2 -2.720 -3.071 -6.745 1.00 0.00 C ATOM 14 O GLY A 2 -2.988 -4.252 -6.959 1.00 0.00 O ATOM 0 H GLY A 2 0.047 -2.197 -7.863 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.681 -1.376 -8.052 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.938 -2.815 -8.722 1.00 0.00 H new ATOM 18 N GLU A 3 -2.979 -2.464 -5.599 1.00 0.00 N ATOM 19 CA GLU A 3 -3.606 -3.148 -4.482 1.00 0.00 C ATOM 20 C GLU A 3 -4.502 -2.215 -3.688 1.00 0.00 C ATOM 21 O GLU A 3 -4.520 -1.005 -3.905 1.00 0.00 O ATOM 22 CB GLU A 3 -2.553 -3.706 -3.532 1.00 0.00 C ATOM 23 CG GLU A 3 -2.106 -5.117 -3.843 1.00 0.00 C ATOM 24 CD GLU A 3 -1.401 -5.733 -2.661 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.004 -5.772 -1.571 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.240 -6.157 -2.807 1.00 0.00 O ATOM 0 H GLU A 3 -2.761 -1.484 -5.417 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.203 -3.955 -4.905 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.682 -3.051 -3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.949 -3.680 -2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.970 -5.725 -4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.439 -5.109 -4.705 1.00 0.00 H new ATOM 33 N SER A 4 -5.209 -2.806 -2.744 1.00 0.00 N ATOM 34 CA SER A 4 -6.096 -2.084 -1.858 1.00 0.00 C ATOM 35 C SER A 4 -6.152 -2.823 -0.527 1.00 0.00 C ATOM 36 O SER A 4 -6.233 -4.050 -0.499 1.00 0.00 O ATOM 37 CB SER A 4 -7.490 -1.964 -2.482 1.00 0.00 C ATOM 38 OG SER A 4 -7.945 -3.217 -2.966 1.00 0.00 O ATOM 0 H SER A 4 -5.182 -3.811 -2.571 1.00 0.00 H new ATOM 0 HA SER A 4 -5.724 -1.073 -1.695 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.191 -1.581 -1.741 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.465 -1.243 -3.299 1.00 0.00 H new ATOM 0 HG SER A 4 -7.988 -3.858 -2.226 1.00 0.00 H new ATOM 44 N CYS A 5 -6.067 -2.091 0.574 1.00 0.00 N ATOM 45 CA CYS A 5 -6.076 -2.708 1.898 1.00 0.00 C ATOM 46 C CYS A 5 -7.474 -3.187 2.292 1.00 0.00 C ATOM 47 O CYS A 5 -8.049 -2.729 3.285 1.00 0.00 O ATOM 48 CB CYS A 5 -5.519 -1.742 2.948 1.00 0.00 C ATOM 49 SG CYS A 5 -6.472 -0.198 3.148 1.00 0.00 S ATOM 0 H CYS A 5 -5.991 -1.074 0.581 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.431 -3.585 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.479 -2.255 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.494 -1.488 2.680 1.00 0.00 H new ATOM 54 N PHE A 6 -8.018 -4.116 1.516 1.00 0.00 N ATOM 55 CA PHE A 6 -9.336 -4.666 1.797 1.00 0.00 C ATOM 56 C PHE A 6 -9.309 -5.442 3.110 1.00 0.00 C ATOM 57 O PHE A 6 -10.263 -5.409 3.881 1.00 0.00 O ATOM 58 CB PHE A 6 -9.839 -5.542 0.635 1.00 0.00 C ATOM 59 CG PHE A 6 -8.773 -6.336 -0.079 1.00 0.00 C ATOM 60 CD1 PHE A 6 -8.008 -7.279 0.589 1.00 0.00 C ATOM 61 CD2 PHE A 6 -8.543 -6.133 -1.431 1.00 0.00 C ATOM 62 CE1 PHE A 6 -7.036 -8.002 -0.075 1.00 0.00 C ATOM 63 CE2 PHE A 6 -7.572 -6.854 -2.101 1.00 0.00 C ATOM 64 CZ PHE A 6 -6.817 -7.789 -1.420 1.00 0.00 C ATOM 0 H PHE A 6 -7.566 -4.504 0.688 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.040 -3.840 1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.588 -6.234 1.020 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.340 -4.902 -0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.174 -7.451 1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.130 -5.402 -1.968 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.448 -8.734 0.459 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.404 -6.686 -3.155 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.056 -8.352 -1.940 1.00 0.00 H new ATOM 74 N LEU A 7 -8.191 -6.107 3.372 1.00 0.00 N ATOM 75 CA LEU A 7 -8.019 -6.865 4.604 1.00 0.00 C ATOM 76 C LEU A 7 -7.212 -6.052 5.610 1.00 0.00 C ATOM 77 O LEU A 7 -6.368 -6.584 6.328 1.00 0.00 O ATOM 78 CB LEU A 7 -7.325 -8.202 4.325 1.00 0.00 C ATOM 79 CG LEU A 7 -8.128 -9.187 3.471 1.00 0.00 C ATOM 80 CD1 LEU A 7 -7.326 -10.455 3.226 1.00 0.00 C ATOM 81 CD2 LEU A 7 -9.455 -9.518 4.139 1.00 0.00 C ATOM 0 H LEU A 7 -7.387 -6.136 2.745 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.004 -7.071 5.023 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.376 -8.004 3.827 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.092 -8.678 5.277 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.335 -8.717 2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.912 -11.144 2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.402 -10.206 2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.089 -10.925 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.011 -10.219 3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.269 -9.967 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.037 -8.605 4.265 1.00 0.00 H new ATOM 93 N GLY A 8 -7.481 -4.753 5.649 1.00 0.00 N ATOM 94 CA GLY A 8 -6.782 -3.867 6.563 1.00 0.00 C ATOM 95 C GLY A 8 -5.392 -3.482 6.082 1.00 0.00 C ATOM 96 O GLY A 8 -5.042 -2.305 6.068 1.00 0.00 O ATOM 0 H GLY A 8 -8.176 -4.294 5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.373 -2.962 6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.701 -4.351 7.536 1.00 0.00 H new ATOM 100 N THR A 9 -4.598 -4.469 5.694 1.00 0.00 N ATOM 101 CA THR A 9 -3.241 -4.219 5.225 1.00 0.00 C ATOM 102 C THR A 9 -3.030 -4.787 3.820 1.00 0.00 C ATOM 103 O THR A 9 -3.635 -5.797 3.456 1.00 0.00 O ATOM 104 CB THR A 9 -2.212 -4.838 6.193 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.563 -4.506 7.542 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.804 -4.335 5.902 1.00 0.00 C ATOM 0 H THR A 9 -4.870 -5.452 5.694 1.00 0.00 H new ATOM 0 HA THR A 9 -3.097 -3.139 5.189 1.00 0.00 H new ATOM 0 HB THR A 9 -2.226 -5.919 6.055 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.910 -4.901 8.157 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.103 -4.790 6.602 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.525 -4.603 4.883 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.775 -3.251 6.013 1.00 0.00 H new ATOM 114 N CYS A 10 -2.173 -4.128 3.046 1.00 0.00 N ATOM 115 CA CYS A 10 -1.860 -4.561 1.687 1.00 0.00 C ATOM 116 C CYS A 10 -0.933 -5.779 1.735 1.00 0.00 C ATOM 117 O CYS A 10 -0.343 -6.070 2.779 1.00 0.00 O ATOM 118 CB CYS A 10 -1.196 -3.419 0.911 1.00 0.00 C ATOM 119 SG CYS A 10 -1.945 -1.778 1.212 1.00 0.00 S ATOM 0 H CYS A 10 -1.679 -3.285 3.339 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.783 -4.837 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.140 -3.379 1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.248 -3.640 -0.155 1.00 0.00 H new ATOM 124 N TYR A 11 -0.813 -6.490 0.623 1.00 0.00 N ATOM 125 CA TYR A 11 0.032 -7.676 0.562 1.00 0.00 C ATOM 126 C TYR A 11 1.467 -7.317 0.181 1.00 0.00 C ATOM 127 O TYR A 11 2.417 -7.775 0.821 1.00 0.00 O ATOM 128 CB TYR A 11 -0.543 -8.680 -0.443 1.00 0.00 C ATOM 129 CG TYR A 11 0.211 -9.992 -0.501 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.483 -10.710 0.658 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.646 -10.512 -1.713 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.168 -11.909 0.609 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.332 -11.711 -1.769 1.00 0.00 C ATOM 134 CZ TYR A 11 1.591 -12.405 -0.606 1.00 0.00 C ATOM 135 OH TYR A 11 2.274 -13.598 -0.658 1.00 0.00 O ATOM 0 H TYR A 11 -1.290 -6.267 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 11 0.050 -8.128 1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.583 -8.881 -0.186 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.542 -8.228 -1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.154 -10.325 1.612 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.445 -9.971 -2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.371 -12.455 1.518 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.664 -12.102 -2.719 1.00 0.00 H new ATOM 0 HH TYR A 11 2.499 -13.806 -1.589 1.00 0.00 H new ATOM 145 N THR A 12 1.629 -6.512 -0.863 1.00 0.00 N ATOM 146 CA THR A 12 2.956 -6.117 -1.315 1.00 0.00 C ATOM 147 C THR A 12 3.665 -5.268 -0.260 1.00 0.00 C ATOM 148 O THR A 12 3.222 -4.163 0.080 1.00 0.00 O ATOM 149 CB THR A 12 2.895 -5.350 -2.651 1.00 0.00 C ATOM 150 OG1 THR A 12 2.186 -6.124 -3.627 1.00 0.00 O ATOM 151 CG2 THR A 12 4.295 -5.049 -3.171 1.00 0.00 C ATOM 0 H THR A 12 0.861 -6.122 -1.410 1.00 0.00 H new ATOM 0 HA THR A 12 3.526 -7.033 -1.472 1.00 0.00 H new ATOM 0 HB THR A 12 2.375 -4.408 -2.476 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.222 -5.987 -3.516 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.224 -4.508 -4.114 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.831 -4.440 -2.443 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.833 -5.984 -3.329 1.00 0.00 H new ATOM 159 N LYS A 13 4.767 -5.803 0.259 1.00 0.00 N ATOM 160 CA LYS A 13 5.549 -5.126 1.282 1.00 0.00 C ATOM 161 C LYS A 13 6.058 -3.784 0.783 1.00 0.00 C ATOM 162 O LYS A 13 6.592 -3.674 -0.321 1.00 0.00 O ATOM 163 CB LYS A 13 6.725 -6.006 1.724 1.00 0.00 C ATOM 164 CG LYS A 13 7.600 -5.369 2.795 1.00 0.00 C ATOM 165 CD LYS A 13 8.814 -6.229 3.110 1.00 0.00 C ATOM 166 CE LYS A 13 9.719 -5.561 4.133 1.00 0.00 C ATOM 167 NZ LYS A 13 10.940 -6.368 4.408 1.00 0.00 N ATOM 0 H LYS A 13 5.139 -6.712 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 13 4.899 -4.946 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.337 -6.953 2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.341 -6.237 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.928 -4.385 2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.015 -5.219 3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.487 -7.197 3.489 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.375 -6.418 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.010 -4.575 3.771 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.168 -5.410 5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.530 -5.877 5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.664 -7.300 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.480 -6.491 3.528 1.00 0.00 H new ATOM 181 N GLY A 14 5.870 -2.765 1.602 1.00 0.00 N ATOM 182 CA GLY A 14 6.292 -1.439 1.234 1.00 0.00 C ATOM 183 C GLY A 14 5.121 -0.604 0.778 1.00 0.00 C ATOM 184 O GLY A 14 5.131 0.618 0.919 1.00 0.00 O ATOM 0 H GLY A 14 5.430 -2.836 2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.776 -0.959 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.033 -1.498 0.437 1.00 0.00 H new ATOM 188 N CYS A 15 4.105 -1.266 0.238 1.00 0.00 N ATOM 189 CA CYS A 15 2.917 -0.568 -0.231 1.00 0.00 C ATOM 190 C CYS A 15 1.988 -0.269 0.940 1.00 0.00 C ATOM 191 O CYS A 15 1.414 -1.174 1.544 1.00 0.00 O ATOM 192 CB CYS A 15 2.204 -1.384 -1.313 1.00 0.00 C ATOM 193 SG CYS A 15 3.275 -1.814 -2.724 1.00 0.00 S ATOM 0 H CYS A 15 4.080 -2.278 0.115 1.00 0.00 H new ATOM 0 HA CYS A 15 3.218 0.380 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.816 -2.301 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.346 -0.819 -1.677 1.00 0.00 H new ATOM 198 N SER A 16 1.858 1.008 1.257 1.00 0.00 N ATOM 199 CA SER A 16 1.020 1.455 2.354 1.00 0.00 C ATOM 200 C SER A 16 -0.324 1.935 1.831 1.00 0.00 C ATOM 201 O SER A 16 -0.388 2.613 0.809 1.00 0.00 O ATOM 202 CB SER A 16 1.725 2.576 3.119 1.00 0.00 C ATOM 203 OG SER A 16 3.024 2.174 3.519 1.00 0.00 O ATOM 0 H SER A 16 2.331 1.763 0.761 1.00 0.00 H new ATOM 0 HA SER A 16 0.846 0.619 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.792 3.464 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.138 2.849 3.996 1.00 0.00 H new ATOM 0 HG SER A 16 3.458 2.906 4.005 1.00 0.00 H new ATOM 209 N CYS A 17 -1.389 1.575 2.522 1.00 0.00 N ATOM 210 CA CYS A 17 -2.726 1.970 2.110 1.00 0.00 C ATOM 211 C CYS A 17 -2.954 3.456 2.364 1.00 0.00 C ATOM 212 O CYS A 17 -2.524 3.997 3.385 1.00 0.00 O ATOM 213 CB CYS A 17 -3.775 1.146 2.854 1.00 0.00 C ATOM 214 SG CYS A 17 -5.421 1.157 2.071 1.00 0.00 S ATOM 0 H CYS A 17 -1.356 1.010 3.371 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.821 1.783 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.427 0.116 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.866 1.526 3.871 1.00 0.00 H new ATOM 219 N GLY A 18 -3.623 4.107 1.428 1.00 0.00 N ATOM 220 CA GLY A 18 -3.902 5.517 1.551 1.00 0.00 C ATOM 221 C GLY A 18 -5.257 5.870 0.971 1.00 0.00 C ATOM 222 O GLY A 18 -6.130 5.000 0.887 1.00 0.00 O ATOM 0 H GLY A 18 -3.981 3.676 0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.869 5.805 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.127 6.088 1.040 1.00 0.00 H new ATOM 226 N GLU A 19 -5.425 7.138 0.580 1.00 0.00 N ATOM 227 CA GLU A 19 -6.683 7.640 0.018 1.00 0.00 C ATOM 228 C GLU A 19 -7.297 6.672 -0.990 1.00 0.00 C ATOM 229 O GLU A 19 -6.588 6.060 -1.793 1.00 0.00 O ATOM 230 CB GLU A 19 -6.470 9.009 -0.633 1.00 0.00 C ATOM 231 CG GLU A 19 -7.770 9.675 -1.050 1.00 0.00 C ATOM 232 CD GLU A 19 -8.779 9.699 0.080 1.00 0.00 C ATOM 233 OE1 GLU A 19 -8.557 10.439 1.057 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.770 8.941 0.005 1.00 0.00 O ATOM 0 H GLU A 19 -4.692 7.845 0.644 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.385 7.737 0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.942 9.659 0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.830 8.894 -1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.567 10.695 -1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.193 9.144 -1.903 1.00 0.00 H new ATOM 241 N TRP A 20 -8.623 6.543 -0.917 1.00 0.00 N ATOM 242 CA TRP A 20 -9.395 5.657 -1.786 1.00 0.00 C ATOM 243 C TRP A 20 -8.938 4.208 -1.609 1.00 0.00 C ATOM 244 O TRP A 20 -9.099 3.373 -2.500 1.00 0.00 O ATOM 245 CB TRP A 20 -9.272 6.103 -3.251 1.00 0.00 C ATOM 246 CG TRP A 20 -10.368 5.583 -4.132 1.00 0.00 C ATOM 247 CD1 TRP A 20 -11.685 5.438 -3.803 1.00 0.00 C ATOM 248 CD2 TRP A 20 -10.244 5.147 -5.491 1.00 0.00 C ATOM 249 NE1 TRP A 20 -12.386 4.935 -4.872 1.00 0.00 N ATOM 250 CE2 TRP A 20 -11.523 4.748 -5.920 1.00 0.00 C ATOM 251 CE3 TRP A 20 -9.174 5.056 -6.384 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -11.759 4.265 -7.204 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -9.410 4.576 -7.659 1.00 0.00 C ATOM 254 CH2 TRP A 20 -10.694 4.186 -8.058 1.00 0.00 C ATOM 0 H TRP A 20 -9.195 7.056 -0.246 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.446 5.716 -1.504 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.271 7.192 -3.291 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.312 5.769 -3.644 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -12.113 5.683 -2.842 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -13.386 4.734 -4.884 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.181 5.355 -6.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.748 3.963 -7.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.591 4.501 -8.358 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -10.846 3.815 -9.061 1.00 0.00 H new ATOM 265 N LYS A 21 -8.363 3.931 -0.437 1.00 0.00 N ATOM 266 CA LYS A 21 -7.859 2.605 -0.092 1.00 0.00 C ATOM 267 C LYS A 21 -6.799 2.158 -1.106 1.00 0.00 C ATOM 268 O LYS A 21 -6.718 0.988 -1.480 1.00 0.00 O ATOM 269 CB LYS A 21 -9.024 1.600 -0.003 1.00 0.00 C ATOM 270 CG LYS A 21 -8.626 0.219 0.502 1.00 0.00 C ATOM 271 CD LYS A 21 -9.839 -0.639 0.821 1.00 0.00 C ATOM 272 CE LYS A 21 -10.492 -0.217 2.127 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.572 -0.387 3.287 1.00 0.00 N ATOM 0 H LYS A 21 -8.235 4.624 0.300 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.381 2.646 0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.790 2.008 0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.475 1.497 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.016 -0.281 -0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.010 0.323 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.563 -0.563 0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.540 -1.685 0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.801 0.826 2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.394 -0.807 2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.065 -0.121 4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.270 -1.380 3.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.738 0.221 3.161 1.00 0.00 H new ATOM 287 N LEU A 22 -5.986 3.107 -1.554 1.00 0.00 N ATOM 288 CA LEU A 22 -4.942 2.804 -2.532 1.00 0.00 C ATOM 289 C LEU A 22 -3.610 2.526 -1.854 1.00 0.00 C ATOM 290 O LEU A 22 -3.136 3.324 -1.051 1.00 0.00 O ATOM 291 CB LEU A 22 -4.782 3.958 -3.524 1.00 0.00 C ATOM 292 CG LEU A 22 -5.988 4.218 -4.427 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.721 5.404 -5.341 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.320 2.978 -5.245 1.00 0.00 C ATOM 0 H LEU A 22 -6.026 4.083 -1.261 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.249 1.907 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.565 4.868 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.915 3.756 -4.153 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.846 4.454 -3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.589 5.576 -5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.531 6.292 -4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.851 5.195 -5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.181 3.182 -5.882 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.465 2.712 -5.866 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.553 2.151 -4.574 1.00 0.00 H new ATOM 306 N CYS A 23 -2.998 1.401 -2.186 1.00 0.00 N ATOM 307 CA CYS A 23 -1.708 1.043 -1.610 1.00 0.00 C ATOM 308 C CYS A 23 -0.574 1.632 -2.445 1.00 0.00 C ATOM 309 O CYS A 23 -0.554 1.483 -3.664 1.00 0.00 O ATOM 310 CB CYS A 23 -1.562 -0.479 -1.522 1.00 0.00 C ATOM 311 SG CYS A 23 -2.861 -1.302 -0.538 1.00 0.00 S ATOM 0 H CYS A 23 -3.370 0.721 -2.849 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.655 1.456 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.570 -0.892 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.590 -0.715 -1.089 1.00 0.00 H new ATOM 316 N TYR A 24 0.371 2.292 -1.792 1.00 0.00 N ATOM 317 CA TYR A 24 1.501 2.889 -2.488 1.00 0.00 C ATOM 318 C TYR A 24 2.800 2.562 -1.768 1.00 0.00 C ATOM 319 O TYR A 24 2.919 2.740 -0.559 1.00 0.00 O ATOM 320 CB TYR A 24 1.317 4.408 -2.641 1.00 0.00 C ATOM 321 CG TYR A 24 0.726 5.104 -1.427 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.453 5.255 -0.252 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.562 5.621 -1.469 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.911 5.895 0.846 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.111 6.264 -0.377 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.370 6.397 0.779 1.00 0.00 C ATOM 327 OH TYR A 24 -0.917 7.034 1.870 1.00 0.00 O ATOM 0 H TYR A 24 0.378 2.428 -0.781 1.00 0.00 H new ATOM 0 HA TYR A 24 1.550 2.463 -3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.285 4.856 -2.864 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.673 4.597 -3.500 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.459 4.865 -0.196 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.145 5.518 -2.372 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.489 6.001 1.752 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.114 6.660 -0.428 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.557 7.712 1.566 1.00 0.00 H new ATOM 337 N GLY A 25 3.759 2.057 -2.518 1.00 0.00 N ATOM 338 CA GLY A 25 5.034 1.683 -1.958 1.00 0.00 C ATOM 339 C GLY A 25 5.867 2.871 -1.546 1.00 0.00 C ATOM 340 O GLY A 25 5.904 3.882 -2.240 1.00 0.00 O ATOM 0 H GLY A 25 3.675 1.897 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.870 1.043 -1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.587 1.094 -2.689 1.00 0.00 H new ATOM 344 N THR A 26 6.533 2.739 -0.415 1.00 0.00 N ATOM 345 CA THR A 26 7.387 3.787 0.114 1.00 0.00 C ATOM 346 C THR A 26 8.659 3.149 0.661 1.00 0.00 C ATOM 347 O THR A 26 8.930 3.174 1.861 1.00 0.00 O ATOM 348 CB THR A 26 6.674 4.596 1.217 1.00 0.00 C ATOM 349 OG1 THR A 26 5.336 4.905 0.801 1.00 0.00 O ATOM 350 CG2 THR A 26 7.419 5.889 1.516 1.00 0.00 C ATOM 0 H THR A 26 6.498 1.901 0.165 1.00 0.00 H new ATOM 0 HA THR A 26 7.631 4.483 -0.688 1.00 0.00 H new ATOM 0 HB THR A 26 6.652 3.990 2.123 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.885 5.418 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.894 6.439 2.297 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.430 5.657 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.467 6.498 0.613 1.00 0.00 H new ATOM 358 N ASN A 27 9.429 2.556 -0.238 1.00 0.00 N ATOM 359 CA ASN A 27 10.666 1.886 0.143 1.00 0.00 C ATOM 360 C ASN A 27 11.858 2.789 -0.103 1.00 0.00 C ATOM 361 O ASN A 27 12.036 3.296 -1.205 1.00 0.00 O ATOM 362 CB ASN A 27 10.835 0.570 -0.627 1.00 0.00 C ATOM 363 CG ASN A 27 9.861 -0.507 -0.176 1.00 0.00 C ATOM 364 OD1 ASN A 27 9.087 -1.039 -1.112 1.00 0.00 O flip ATOM 365 ND2 ASN A 27 9.812 -0.865 0.999 1.00 0.00 N flip ATOM 0 H ASN A 27 9.221 2.524 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 27 10.611 1.659 1.208 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.695 0.757 -1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.855 0.208 -0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.424 -0.431 1.690 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.159 -1.596 1.283 1.00 0.00 H new ATOM 372 N GLY A 28 12.664 2.991 0.934 1.00 0.00 N ATOM 373 CA GLY A 28 13.836 3.842 0.820 1.00 0.00 C ATOM 374 C GLY A 28 13.485 5.252 0.393 1.00 0.00 C ATOM 375 O GLY A 28 14.225 5.887 -0.354 1.00 0.00 O ATOM 0 H GLY A 28 12.526 2.578 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.354 3.874 1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.528 3.408 0.098 1.00 0.00 H new ATOM 379 N GLY A 29 12.343 5.738 0.866 1.00 0.00 N ATOM 380 CA GLY A 29 11.898 7.075 0.518 1.00 0.00 C ATOM 381 C GLY A 29 11.330 7.157 -0.887 1.00 0.00 C ATOM 382 O GLY A 29 10.951 8.232 -1.345 1.00 0.00 O ATOM 0 H GLY A 29 11.715 5.228 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.140 7.398 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.735 7.767 0.608 1.00 0.00 H new ATOM 386 N THR A 30 11.262 6.022 -1.570 1.00 0.00 N ATOM 387 CA THR A 30 10.728 5.981 -2.918 1.00 0.00 C ATOM 388 C THR A 30 9.249 5.629 -2.892 1.00 0.00 C ATOM 389 O THR A 30 8.859 4.582 -2.363 1.00 0.00 O ATOM 390 CB THR A 30 11.471 4.949 -3.778 1.00 0.00 C ATOM 391 OG1 THR A 30 12.886 5.100 -3.604 1.00 0.00 O ATOM 392 CG2 THR A 30 11.121 5.111 -5.251 1.00 0.00 C ATOM 0 H THR A 30 11.571 5.119 -1.210 1.00 0.00 H new ATOM 0 HA THR A 30 10.864 6.970 -3.355 1.00 0.00 H new ATOM 0 HB THR A 30 11.164 3.954 -3.456 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.177 4.584 -2.823 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.661 4.368 -5.837 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.049 4.972 -5.388 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.402 6.110 -5.584 1.00 0.00 H new ATOM 400 N ILE A 31 8.438 6.501 -3.467 1.00 0.00 N ATOM 401 CA ILE A 31 7.000 6.295 -3.524 1.00 0.00 C ATOM 402 C ILE A 31 6.590 5.825 -4.916 1.00 0.00 C ATOM 403 O ILE A 31 6.990 6.412 -5.921 1.00 0.00 O ATOM 404 CB ILE A 31 6.203 7.577 -3.157 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.467 8.001 -1.707 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.709 7.364 -3.369 1.00 0.00 C ATOM 407 CD1 ILE A 31 7.732 8.809 -1.517 1.00 0.00 C ATOM 0 H ILE A 31 8.755 7.366 -3.905 1.00 0.00 H new ATOM 0 HA ILE A 31 6.760 5.531 -2.785 1.00 0.00 H new ATOM 0 HB ILE A 31 6.545 8.374 -3.817 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.619 8.586 -1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.522 7.108 -1.084 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.171 8.275 -3.106 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.521 7.121 -4.415 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.365 6.544 -2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.844 9.068 -0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.591 8.221 -1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.674 9.721 -2.111 1.00 0.00 H new ATOM 419 N PHE A 32 5.794 4.769 -4.962 1.00 0.00 N ATOM 420 CA PHE A 32 5.319 4.211 -6.220 1.00 0.00 C ATOM 421 C PHE A 32 3.962 3.548 -6.018 1.00 0.00 C ATOM 422 O PHE A 32 3.736 2.878 -5.014 1.00 0.00 O ATOM 423 CB PHE A 32 6.344 3.221 -6.800 1.00 0.00 C ATOM 424 CG PHE A 32 6.940 2.270 -5.794 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.262 1.128 -5.400 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.193 2.519 -5.253 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.819 0.255 -4.484 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.754 1.650 -4.338 1.00 0.00 C ATOM 429 CZ PHE A 32 8.066 0.517 -3.953 1.00 0.00 C ATOM 0 H PHE A 32 5.460 4.276 -4.134 1.00 0.00 H new ATOM 0 HA PHE A 32 5.200 5.020 -6.941 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.863 2.641 -7.588 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.150 3.786 -7.268 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.287 0.917 -5.813 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.736 3.403 -5.551 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.279 -0.631 -4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.730 1.857 -3.924 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.503 -0.164 -3.237 1.00 0.00 H new ATOM 439 N ASP A 33 3.058 3.769 -6.959 1.00 0.00 N ATOM 440 CA ASP A 33 1.707 3.218 -6.879 1.00 0.00 C ATOM 441 C ASP A 33 1.725 1.695 -6.967 1.00 0.00 C ATOM 442 O ASP A 33 2.447 1.117 -7.783 1.00 0.00 O ATOM 443 CB ASP A 33 0.839 3.806 -7.999 1.00 0.00 C ATOM 444 CG ASP A 33 -0.626 3.416 -7.885 1.00 0.00 C ATOM 445 OD1 ASP A 33 -0.950 2.229 -8.094 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.448 4.303 -7.582 1.00 0.00 O ATOM 0 H ASP A 33 3.233 4.329 -7.793 1.00 0.00 H new ATOM 0 HA ASP A 33 1.282 3.491 -5.913 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.922 4.893 -7.982 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.224 3.472 -8.962 1.00 0.00 H new