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+ 159:sc= 0.0309 (180deg=-0.102) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00736 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.026 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 93:sc= 1.26 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+ 156:sc= 1.95 (180deg=0.26) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.598 F(o=-1.6,f=-0.6) USER MOD Single : A 30 THR OG1 : rot 81:sc= 0.0464 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.846 1.092 -6.038 1.00 0.00 N ATOM 2 CA CYS A 1 0.875 -0.361 -6.022 1.00 0.00 C ATOM 3 C CYS A 1 -0.479 -0.935 -6.402 1.00 0.00 C ATOM 4 O CYS A 1 -1.512 -0.501 -5.895 1.00 0.00 O ATOM 5 CB CYS A 1 1.269 -0.885 -4.638 1.00 0.00 C ATOM 6 SG CYS A 1 2.877 -0.286 -4.030 1.00 0.00 S ATOM 0 H3 CYS A 1 1.624 1.461 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 1 1.619 -0.679 -6.753 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.497 -0.601 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.290 -1.974 -4.669 1.00 0.00 H new ATOM 11 N GLY A 2 -0.458 -1.943 -7.264 1.00 0.00 N ATOM 12 CA GLY A 2 -1.683 -2.610 -7.680 1.00 0.00 C ATOM 13 C GLY A 2 -2.164 -3.566 -6.607 1.00 0.00 C ATOM 14 O GLY A 2 -2.466 -4.727 -6.875 1.00 0.00 O ATOM 0 H GLY A 2 0.392 -2.315 -7.687 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.455 -1.868 -7.886 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.509 -3.155 -8.608 1.00 0.00 H new ATOM 18 N GLU A 3 -2.200 -3.057 -5.389 1.00 0.00 N ATOM 19 CA GLU A 3 -2.605 -3.814 -4.222 1.00 0.00 C ATOM 20 C GLU A 3 -4.114 -3.919 -4.083 1.00 0.00 C ATOM 21 O GLU A 3 -4.873 -3.460 -4.934 1.00 0.00 O ATOM 22 CB GLU A 3 -2.023 -3.155 -2.981 1.00 0.00 C ATOM 23 CG GLU A 3 -0.677 -3.707 -2.575 1.00 0.00 C ATOM 24 CD GLU A 3 -0.796 -5.129 -2.090 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.706 -5.398 -1.279 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.023 -5.970 -2.495 1.00 0.00 O ATOM 0 H GLU A 3 -1.945 -2.092 -5.181 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.226 -4.829 -4.339 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.928 -2.084 -3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.721 -3.279 -2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.007 -3.665 -3.423 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.248 -3.086 -1.788 1.00 0.00 H new ATOM 33 N SER A 4 -4.534 -4.532 -2.987 1.00 0.00 N ATOM 34 CA SER A 4 -5.943 -4.716 -2.700 1.00 0.00 C ATOM 35 C SER A 4 -6.181 -4.751 -1.192 1.00 0.00 C ATOM 36 O SER A 4 -6.634 -5.760 -0.648 1.00 0.00 O ATOM 37 CB SER A 4 -6.456 -6.004 -3.351 1.00 0.00 C ATOM 38 OG SER A 4 -6.324 -5.950 -4.761 1.00 0.00 O ATOM 0 H SER A 4 -3.909 -4.913 -2.277 1.00 0.00 H new ATOM 0 HA SER A 4 -6.494 -3.873 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.900 -6.858 -2.963 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.502 -6.158 -3.086 1.00 0.00 H new ATOM 0 HG SER A 4 -6.657 -6.784 -5.153 1.00 0.00 H new ATOM 44 N CYS A 5 -5.882 -3.638 -0.519 1.00 0.00 N ATOM 45 CA CYS A 5 -6.075 -3.527 0.928 1.00 0.00 C ATOM 46 C CYS A 5 -7.566 -3.417 1.260 1.00 0.00 C ATOM 47 O CYS A 5 -8.012 -2.454 1.889 1.00 0.00 O ATOM 48 CB CYS A 5 -5.321 -2.312 1.485 1.00 0.00 C ATOM 49 SG CYS A 5 -5.670 -0.742 0.615 1.00 0.00 S ATOM 0 H CYS A 5 -5.504 -2.797 -0.956 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.675 -4.427 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.575 -2.194 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.250 -2.510 1.436 1.00 0.00 H new ATOM 54 N PHE A 6 -8.334 -4.410 0.821 1.00 0.00 N ATOM 55 CA PHE A 6 -9.769 -4.444 1.052 1.00 0.00 C ATOM 56 C PHE A 6 -10.052 -4.385 2.544 1.00 0.00 C ATOM 57 O PHE A 6 -10.963 -3.684 2.987 1.00 0.00 O ATOM 58 CB PHE A 6 -10.375 -5.712 0.445 1.00 0.00 C ATOM 59 CG PHE A 6 -11.872 -5.786 0.557 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.667 -4.731 0.138 1.00 0.00 C ATOM 61 CD2 PHE A 6 -12.484 -6.915 1.079 1.00 0.00 C ATOM 62 CE1 PHE A 6 -14.043 -4.799 0.239 1.00 0.00 C ATOM 63 CE2 PHE A 6 -13.860 -6.989 1.182 1.00 0.00 C ATOM 64 CZ PHE A 6 -14.640 -5.929 0.762 1.00 0.00 C ATOM 0 H PHE A 6 -7.978 -5.210 0.297 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.226 -3.579 0.571 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.096 -5.768 -0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.940 -6.582 0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.205 -3.845 -0.272 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.878 -7.746 1.409 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.651 -3.970 -0.091 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.325 -7.874 1.590 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.716 -5.984 0.843 1.00 0.00 H new ATOM 74 N LEU A 7 -9.243 -5.098 3.309 1.00 0.00 N ATOM 75 CA LEU A 7 -9.383 -5.113 4.756 1.00 0.00 C ATOM 76 C LEU A 7 -8.727 -3.874 5.351 1.00 0.00 C ATOM 77 O LEU A 7 -9.322 -3.164 6.157 1.00 0.00 O ATOM 78 CB LEU A 7 -8.750 -6.379 5.340 1.00 0.00 C ATOM 79 CG LEU A 7 -9.317 -7.697 4.807 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.564 -8.879 5.396 1.00 0.00 C ATOM 81 CD2 LEU A 7 -10.804 -7.806 5.116 1.00 0.00 C ATOM 0 H LEU A 7 -8.481 -5.675 2.952 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.444 -5.110 5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.679 -6.356 5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.873 -6.361 6.423 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.189 -7.711 3.725 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.981 -9.807 5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.511 -8.812 5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.659 -8.867 6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.188 -8.750 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.955 -7.768 6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.335 -6.978 4.646 1.00 0.00 H new ATOM 93 N GLY A 8 -7.497 -3.625 4.929 1.00 0.00 N ATOM 94 CA GLY A 8 -6.756 -2.477 5.407 1.00 0.00 C ATOM 95 C GLY A 8 -5.276 -2.664 5.183 1.00 0.00 C ATOM 96 O GLY A 8 -4.565 -1.738 4.803 1.00 0.00 O ATOM 0 H GLY A 8 -6.994 -4.204 4.257 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.096 -1.579 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.952 -2.328 6.469 1.00 0.00 H new ATOM 100 N THR A 9 -4.821 -3.883 5.410 1.00 0.00 N ATOM 101 CA THR A 9 -3.428 -4.234 5.230 1.00 0.00 C ATOM 102 C THR A 9 -3.154 -4.645 3.789 1.00 0.00 C ATOM 103 O THR A 9 -3.985 -5.296 3.151 1.00 0.00 O ATOM 104 CB THR A 9 -3.031 -5.380 6.176 1.00 0.00 C ATOM 105 OG1 THR A 9 -4.071 -6.367 6.203 1.00 0.00 O ATOM 106 CG2 THR A 9 -2.782 -4.860 7.585 1.00 0.00 C ATOM 0 H THR A 9 -5.408 -4.656 5.724 1.00 0.00 H new ATOM 0 HA THR A 9 -2.830 -3.353 5.466 1.00 0.00 H new ATOM 0 HB THR A 9 -2.109 -5.828 5.806 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.814 -7.096 6.805 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.503 -5.689 8.235 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.975 -4.127 7.565 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.689 -4.391 7.965 1.00 0.00 H new ATOM 114 N CYS A 10 -1.995 -4.264 3.286 1.00 0.00 N ATOM 115 CA CYS A 10 -1.603 -4.597 1.927 1.00 0.00 C ATOM 116 C CYS A 10 -0.652 -5.792 1.952 1.00 0.00 C ATOM 117 O CYS A 10 -0.083 -6.109 2.998 1.00 0.00 O ATOM 118 CB CYS A 10 -0.914 -3.401 1.271 1.00 0.00 C ATOM 119 SG CYS A 10 -1.751 -1.811 1.567 1.00 0.00 S ATOM 0 H CYS A 10 -1.303 -3.720 3.801 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.492 -4.851 1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.109 -3.336 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.854 -3.574 0.196 1.00 0.00 H new ATOM 124 N TYR A 11 -0.480 -6.448 0.814 1.00 0.00 N ATOM 125 CA TYR A 11 0.406 -7.602 0.725 1.00 0.00 C ATOM 126 C TYR A 11 1.832 -7.177 0.370 1.00 0.00 C ATOM 127 O TYR A 11 2.791 -7.580 1.030 1.00 0.00 O ATOM 128 CB TYR A 11 -0.110 -8.606 -0.313 1.00 0.00 C ATOM 129 CG TYR A 11 -1.418 -9.275 0.061 1.00 0.00 C ATOM 130 CD1 TYR A 11 -2.584 -8.536 0.234 1.00 0.00 C ATOM 131 CD2 TYR A 11 -1.485 -10.652 0.232 1.00 0.00 C ATOM 132 CE1 TYR A 11 -3.775 -9.150 0.569 1.00 0.00 C ATOM 133 CE2 TYR A 11 -2.674 -11.272 0.566 1.00 0.00 C ATOM 134 CZ TYR A 11 -3.814 -10.518 0.734 1.00 0.00 C ATOM 135 OH TYR A 11 -4.999 -11.134 1.066 1.00 0.00 O ATOM 0 H TYR A 11 -0.942 -6.202 -0.062 1.00 0.00 H new ATOM 0 HA TYR A 11 0.420 -8.081 1.704 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.238 -8.092 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.647 -9.375 -0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.557 -7.464 0.104 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.594 -11.248 0.102 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.671 -8.561 0.701 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.709 -12.344 0.695 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.855 -12.100 1.143 1.00 0.00 H new ATOM 145 N THR A 12 1.965 -6.377 -0.682 1.00 0.00 N ATOM 146 CA THR A 12 3.271 -5.912 -1.135 1.00 0.00 C ATOM 147 C THR A 12 3.941 -5.011 -0.094 1.00 0.00 C ATOM 148 O THR A 12 3.422 -3.945 0.265 1.00 0.00 O ATOM 149 CB THR A 12 3.154 -5.159 -2.477 1.00 0.00 C ATOM 150 OG1 THR A 12 2.458 -5.971 -3.431 1.00 0.00 O ATOM 151 CG2 THR A 12 4.529 -4.805 -3.028 1.00 0.00 C ATOM 0 H THR A 12 1.181 -6.036 -1.239 1.00 0.00 H new ATOM 0 HA THR A 12 3.893 -6.796 -1.276 1.00 0.00 H new ATOM 0 HB THR A 12 2.601 -4.237 -2.300 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.502 -5.758 -3.407 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.417 -4.275 -3.974 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.054 -4.168 -2.316 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.102 -5.718 -3.189 1.00 0.00 H new ATOM 159 N LYS A 13 5.100 -5.455 0.386 1.00 0.00 N ATOM 160 CA LYS A 13 5.862 -4.721 1.385 1.00 0.00 C ATOM 161 C LYS A 13 6.251 -3.342 0.877 1.00 0.00 C ATOM 162 O LYS A 13 6.728 -3.186 -0.249 1.00 0.00 O ATOM 163 CB LYS A 13 7.117 -5.508 1.784 1.00 0.00 C ATOM 164 CG LYS A 13 7.996 -4.790 2.797 1.00 0.00 C ATOM 165 CD LYS A 13 9.302 -5.534 3.030 1.00 0.00 C ATOM 166 CE LYS A 13 10.216 -4.771 3.975 1.00 0.00 C ATOM 167 NZ LYS A 13 11.528 -5.452 4.153 1.00 0.00 N ATOM 0 H LYS A 13 5.534 -6.331 0.093 1.00 0.00 H new ATOM 0 HA LYS A 13 5.227 -4.594 2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.815 -6.471 2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.704 -5.715 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.209 -3.781 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.459 -4.691 3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.091 -6.520 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.809 -5.689 2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.379 -3.765 3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.728 -4.665 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.121 -4.899 4.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.375 -6.403 4.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.006 -5.531 3.233 1.00 0.00 H new ATOM 181 N GLY A 14 6.034 -2.344 1.714 1.00 0.00 N ATOM 182 CA GLY A 14 6.348 -0.989 1.342 1.00 0.00 C ATOM 183 C GLY A 14 5.118 -0.250 0.881 1.00 0.00 C ATOM 184 O GLY A 14 5.038 0.971 1.002 1.00 0.00 O ATOM 0 H GLY A 14 5.643 -2.452 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.790 -0.469 2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.093 -0.991 0.547 1.00 0.00 H new ATOM 188 N CYS A 15 4.149 -0.991 0.356 1.00 0.00 N ATOM 189 CA CYS A 15 2.915 -0.386 -0.112 1.00 0.00 C ATOM 190 C CYS A 15 1.958 -0.183 1.057 1.00 0.00 C ATOM 191 O CYS A 15 1.471 -1.144 1.648 1.00 0.00 O ATOM 192 CB CYS A 15 2.270 -1.246 -1.201 1.00 0.00 C ATOM 193 SG CYS A 15 3.384 -1.630 -2.594 1.00 0.00 S ATOM 0 H CYS A 15 4.196 -2.004 0.246 1.00 0.00 H new ATOM 0 HA CYS A 15 3.144 0.587 -0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.925 -2.179 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.389 -0.730 -1.584 1.00 0.00 H new ATOM 198 N SER A 16 1.703 1.072 1.388 1.00 0.00 N ATOM 199 CA SER A 16 0.815 1.405 2.491 1.00 0.00 C ATOM 200 C SER A 16 -0.545 1.829 1.955 1.00 0.00 C ATOM 201 O SER A 16 -0.623 2.660 1.052 1.00 0.00 O ATOM 202 CB SER A 16 1.430 2.523 3.335 1.00 0.00 C ATOM 203 OG SER A 16 2.741 2.175 3.750 1.00 0.00 O ATOM 0 H SER A 16 2.099 1.880 0.907 1.00 0.00 H new ATOM 0 HA SER A 16 0.681 0.525 3.121 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.459 3.447 2.758 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.805 2.712 4.208 1.00 0.00 H new ATOM 0 HG SER A 16 3.118 2.903 4.287 1.00 0.00 H new ATOM 209 N CYS A 17 -1.604 1.240 2.494 1.00 0.00 N ATOM 210 CA CYS A 17 -2.960 1.544 2.052 1.00 0.00 C ATOM 211 C CYS A 17 -3.299 3.007 2.319 1.00 0.00 C ATOM 212 O CYS A 17 -3.546 3.408 3.458 1.00 0.00 O ATOM 213 CB CYS A 17 -3.963 0.618 2.755 1.00 0.00 C ATOM 214 SG CYS A 17 -5.664 0.666 2.085 1.00 0.00 S ATOM 0 H CYS A 17 -1.551 0.547 3.240 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.022 1.374 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.594 -0.406 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.998 0.881 3.812 1.00 0.00 H new ATOM 219 N GLY A 18 -3.301 3.796 1.254 1.00 0.00 N ATOM 220 CA GLY A 18 -3.608 5.202 1.357 1.00 0.00 C ATOM 221 C GLY A 18 -5.084 5.423 1.593 1.00 0.00 C ATOM 222 O GLY A 18 -5.887 4.561 1.229 1.00 0.00 O ATOM 0 H GLY A 18 -3.092 3.478 0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.036 5.643 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.303 5.711 0.443 1.00 0.00 H new ATOM 226 N GLU A 19 -5.420 6.567 2.209 1.00 0.00 N ATOM 227 CA GLU A 19 -6.801 6.951 2.541 1.00 0.00 C ATOM 228 C GLU A 19 -7.797 6.602 1.435 1.00 0.00 C ATOM 229 O GLU A 19 -8.881 6.089 1.709 1.00 0.00 O ATOM 230 CB GLU A 19 -6.849 8.451 2.831 1.00 0.00 C ATOM 231 CG GLU A 19 -8.213 8.956 3.268 1.00 0.00 C ATOM 232 CD GLU A 19 -8.220 10.450 3.508 1.00 0.00 C ATOM 233 OE1 GLU A 19 -7.922 11.202 2.556 1.00 0.00 O ATOM 234 OE2 GLU A 19 -8.513 10.867 4.647 1.00 0.00 O ATOM 0 H GLU A 19 -4.730 7.262 2.495 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.097 6.381 3.421 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.122 8.683 3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.543 8.993 1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.951 8.709 2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.513 8.442 4.181 1.00 0.00 H new ATOM 241 N TRP A 20 -7.417 6.858 0.187 1.00 0.00 N ATOM 242 CA TRP A 20 -8.269 6.553 -0.966 1.00 0.00 C ATOM 243 C TRP A 20 -8.310 5.042 -1.246 1.00 0.00 C ATOM 244 O TRP A 20 -8.551 4.611 -2.373 1.00 0.00 O ATOM 245 CB TRP A 20 -7.761 7.319 -2.194 1.00 0.00 C ATOM 246 CG TRP A 20 -6.263 7.310 -2.333 1.00 0.00 C ATOM 247 CD1 TRP A 20 -5.444 6.220 -2.311 1.00 0.00 C ATOM 248 CD2 TRP A 20 -5.410 8.448 -2.502 1.00 0.00 C ATOM 249 NE1 TRP A 20 -4.135 6.607 -2.463 1.00 0.00 N ATOM 250 CE2 TRP A 20 -4.087 7.970 -2.583 1.00 0.00 C ATOM 251 CE3 TRP A 20 -5.634 9.824 -2.598 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -2.997 8.819 -2.754 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -4.550 10.666 -2.767 1.00 0.00 C ATOM 254 CH2 TRP A 20 -3.246 10.161 -2.845 1.00 0.00 C ATOM 0 H TRP A 20 -6.520 7.278 -0.056 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.287 6.870 -0.741 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.203 6.885 -3.091 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.106 8.351 -2.136 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -5.777 5.200 -2.191 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.330 5.981 -2.483 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -6.636 10.223 -2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.990 8.432 -2.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -4.712 11.731 -2.840 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -2.421 10.845 -2.980 1.00 0.00 H new ATOM 265 N LYS A 21 -8.072 4.267 -0.192 1.00 0.00 N ATOM 266 CA LYS A 21 -8.058 2.809 -0.223 1.00 0.00 C ATOM 267 C LYS A 21 -7.141 2.275 -1.321 1.00 0.00 C ATOM 268 O LYS A 21 -7.495 1.343 -2.046 1.00 0.00 O ATOM 269 CB LYS A 21 -9.477 2.252 -0.365 1.00 0.00 C ATOM 270 CG LYS A 21 -9.597 0.811 0.102 1.00 0.00 C ATOM 271 CD LYS A 21 -11.044 0.395 0.284 1.00 0.00 C ATOM 272 CE LYS A 21 -11.143 -0.995 0.889 1.00 0.00 C ATOM 273 NZ LYS A 21 -10.424 -1.088 2.192 1.00 0.00 N ATOM 0 H LYS A 21 -7.878 4.648 0.734 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.654 2.464 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.165 2.873 0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.785 2.317 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.118 0.153 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.063 0.689 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.553 1.112 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.554 0.413 -0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.192 -1.254 1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.728 -1.724 0.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.827 -1.864 2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.415 -1.273 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.528 -0.193 2.711 1.00 0.00 H new ATOM 287 N LEU A 22 -5.950 2.857 -1.427 1.00 0.00 N ATOM 288 CA LEU A 22 -4.982 2.415 -2.433 1.00 0.00 C ATOM 289 C LEU A 22 -3.580 2.400 -1.846 1.00 0.00 C ATOM 290 O LEU A 22 -3.071 3.428 -1.401 1.00 0.00 O ATOM 291 CB LEU A 22 -5.014 3.317 -3.673 1.00 0.00 C ATOM 292 CG LEU A 22 -6.290 3.239 -4.515 1.00 0.00 C ATOM 293 CD1 LEU A 22 -6.273 4.305 -5.600 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.440 1.856 -5.133 1.00 0.00 C ATOM 0 H LEU A 22 -5.632 3.627 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.258 1.405 -2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.874 4.349 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.165 3.062 -4.308 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.145 3.419 -3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.187 4.237 -6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.210 5.291 -5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.410 4.151 -6.248 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.353 1.820 -5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.582 1.648 -5.772 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.493 1.108 -4.342 1.00 0.00 H new ATOM 306 N CYS A 23 -2.970 1.225 -1.830 1.00 0.00 N ATOM 307 CA CYS A 23 -1.634 1.060 -1.275 1.00 0.00 C ATOM 308 C CYS A 23 -0.565 1.701 -2.149 1.00 0.00 C ATOM 309 O CYS A 23 -0.464 1.413 -3.340 1.00 0.00 O ATOM 310 CB CYS A 23 -1.315 -0.421 -1.097 1.00 0.00 C ATOM 311 SG CYS A 23 -2.601 -1.360 -0.217 1.00 0.00 S ATOM 0 H CYS A 23 -3.381 0.367 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.627 1.563 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.162 -0.869 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.375 -0.516 -0.553 1.00 0.00 H new ATOM 316 N TYR A 24 0.254 2.539 -1.537 1.00 0.00 N ATOM 317 CA TYR A 24 1.343 3.194 -2.236 1.00 0.00 C ATOM 318 C TYR A 24 2.667 2.752 -1.647 1.00 0.00 C ATOM 319 O TYR A 24 2.869 2.817 -0.433 1.00 0.00 O ATOM 320 CB TYR A 24 1.220 4.717 -2.157 1.00 0.00 C ATOM 321 CG TYR A 24 0.401 5.322 -3.272 1.00 0.00 C ATOM 322 CD1 TYR A 24 -0.910 4.924 -3.501 1.00 0.00 C ATOM 323 CD2 TYR A 24 0.947 6.291 -4.101 1.00 0.00 C ATOM 324 CE1 TYR A 24 -1.653 5.477 -4.524 1.00 0.00 C ATOM 325 CE2 TYR A 24 0.213 6.847 -5.127 1.00 0.00 C ATOM 326 CZ TYR A 24 -1.088 6.436 -5.336 1.00 0.00 C ATOM 327 OH TYR A 24 -1.823 6.984 -6.361 1.00 0.00 O ATOM 0 H TYR A 24 0.183 2.782 -0.549 1.00 0.00 H new ATOM 0 HA TYR A 24 1.294 2.907 -3.286 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.770 4.987 -1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.218 5.154 -2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.355 4.170 -2.869 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.964 6.615 -3.940 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.672 5.160 -4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.654 7.600 -5.764 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.278 7.645 -6.837 1.00 0.00 H new ATOM 337 N GLY A 25 3.554 2.292 -2.506 1.00 0.00 N ATOM 338 CA GLY A 25 4.846 1.834 -2.066 1.00 0.00 C ATOM 339 C GLY A 25 5.766 2.973 -1.720 1.00 0.00 C ATOM 340 O GLY A 25 5.918 3.911 -2.496 1.00 0.00 O ATOM 0 H GLY A 25 3.399 2.227 -3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.724 1.190 -1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.300 1.227 -2.849 1.00 0.00 H new ATOM 344 N THR A 26 6.375 2.887 -0.556 1.00 0.00 N ATOM 345 CA THR A 26 7.297 3.903 -0.089 1.00 0.00 C ATOM 346 C THR A 26 8.543 3.215 0.450 1.00 0.00 C ATOM 347 O THR A 26 8.848 3.272 1.641 1.00 0.00 O ATOM 348 CB THR A 26 6.654 4.781 1.003 1.00 0.00 C ATOM 349 OG1 THR A 26 5.232 4.818 0.819 1.00 0.00 O ATOM 350 CG2 THR A 26 7.201 6.199 0.946 1.00 0.00 C ATOM 0 H THR A 26 6.245 2.111 0.094 1.00 0.00 H new ATOM 0 HA THR A 26 7.560 4.558 -0.920 1.00 0.00 H new ATOM 0 HB THR A 26 6.893 4.349 1.975 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.826 5.375 1.516 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.733 6.801 1.725 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.280 6.179 1.101 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.982 6.634 -0.029 1.00 0.00 H new ATOM 358 N ASN A 27 9.250 2.545 -0.446 1.00 0.00 N ATOM 359 CA ASN A 27 10.456 1.814 -0.077 1.00 0.00 C ATOM 360 C ASN A 27 11.686 2.662 -0.321 1.00 0.00 C ATOM 361 O ASN A 27 11.899 3.145 -1.429 1.00 0.00 O ATOM 362 CB ASN A 27 10.558 0.496 -0.856 1.00 0.00 C ATOM 363 CG ASN A 27 9.624 -0.579 -0.325 1.00 0.00 C ATOM 364 OD1 ASN A 27 8.742 -1.081 -1.180 1.00 0.00 O flip ATOM 365 ND2 ASN A 27 9.699 -0.962 0.843 1.00 0.00 N flip ATOM 0 H ASN A 27 9.011 2.491 -1.436 1.00 0.00 H new ATOM 0 HA ASN A 27 10.396 1.580 0.986 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.330 0.682 -1.906 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.585 0.132 -0.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.390 -0.552 1.471 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.070 -1.689 1.183 1.00 0.00 H new ATOM 372 N GLY A 28 12.487 2.845 0.722 1.00 0.00 N ATOM 373 CA GLY A 28 13.692 3.648 0.608 1.00 0.00 C ATOM 374 C GLY A 28 13.393 5.063 0.163 1.00 0.00 C ATOM 375 O GLY A 28 14.165 5.668 -0.576 1.00 0.00 O ATOM 0 H GLY A 28 12.323 2.450 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.204 3.672 1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.373 3.181 -0.104 1.00 0.00 H new ATOM 379 N GLY A 29 12.256 5.585 0.609 1.00 0.00 N ATOM 380 CA GLY A 29 11.856 6.930 0.241 1.00 0.00 C ATOM 381 C GLY A 29 11.281 7.006 -1.161 1.00 0.00 C ATOM 382 O GLY A 29 10.880 8.078 -1.612 1.00 0.00 O ATOM 0 H GLY A 29 11.602 5.098 1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.115 7.292 0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.718 7.594 0.312 1.00 0.00 H new ATOM 386 N THR A 30 11.226 5.873 -1.851 1.00 0.00 N ATOM 387 CA THR A 30 10.683 5.836 -3.194 1.00 0.00 C ATOM 388 C THR A 30 9.187 5.581 -3.141 1.00 0.00 C ATOM 389 O THR A 30 8.740 4.564 -2.602 1.00 0.00 O ATOM 390 CB THR A 30 11.352 4.742 -4.039 1.00 0.00 C ATOM 391 OG1 THR A 30 12.773 4.792 -3.859 1.00 0.00 O ATOM 392 CG2 THR A 30 11.020 4.913 -5.515 1.00 0.00 C ATOM 0 H THR A 30 11.551 4.972 -1.500 1.00 0.00 H new ATOM 0 HA THR A 30 10.881 6.802 -3.659 1.00 0.00 H new ATOM 0 HB THR A 30 10.972 3.775 -3.709 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.014 4.332 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.506 4.126 -6.091 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.941 4.851 -5.655 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.375 5.885 -5.858 1.00 0.00 H new ATOM 400 N ILE A 31 8.429 6.512 -3.696 1.00 0.00 N ATOM 401 CA ILE A 31 6.979 6.415 -3.720 1.00 0.00 C ATOM 402 C ILE A 31 6.496 5.964 -5.093 1.00 0.00 C ATOM 403 O ILE A 31 6.913 6.507 -6.117 1.00 0.00 O ATOM 404 CB ILE A 31 6.316 7.763 -3.360 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.884 8.301 -2.043 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.803 7.603 -3.262 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.362 9.671 -1.666 1.00 0.00 C ATOM 0 H ILE A 31 8.799 7.352 -4.140 1.00 0.00 H new ATOM 0 HA ILE A 31 6.690 5.676 -2.972 1.00 0.00 H new ATOM 0 HB ILE A 31 6.536 8.480 -4.151 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.647 7.600 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.971 8.345 -2.118 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.351 8.562 -3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.411 7.260 -4.219 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.564 6.873 -2.489 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.810 9.984 -0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.622 10.387 -2.446 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.278 9.630 -1.557 1.00 0.00 H new ATOM 419 N PHE A 32 5.621 4.972 -5.103 1.00 0.00 N ATOM 420 CA PHE A 32 5.072 4.432 -6.336 1.00 0.00 C ATOM 421 C PHE A 32 3.737 3.755 -6.060 1.00 0.00 C ATOM 422 O PHE A 32 3.560 3.130 -5.018 1.00 0.00 O ATOM 423 CB PHE A 32 6.063 3.452 -6.986 1.00 0.00 C ATOM 424 CG PHE A 32 6.680 2.462 -6.028 1.00 0.00 C ATOM 425 CD1 PHE A 32 5.978 1.343 -5.604 1.00 0.00 C ATOM 426 CD2 PHE A 32 7.971 2.651 -5.559 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.549 0.439 -4.730 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.547 1.750 -4.685 1.00 0.00 C ATOM 429 CZ PHE A 32 7.835 0.643 -4.269 1.00 0.00 C ATOM 0 H PHE A 32 5.272 4.519 -4.258 1.00 0.00 H new ATOM 0 HA PHE A 32 4.905 5.251 -7.035 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.548 2.903 -7.775 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.860 4.023 -7.463 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.973 1.177 -5.962 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.534 3.514 -5.882 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.990 -0.427 -4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.553 1.911 -4.327 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.283 -0.062 -3.584 1.00 0.00 H new ATOM 439 N ASP A 33 2.797 3.898 -6.981 1.00 0.00 N ATOM 440 CA ASP A 33 1.476 3.303 -6.819 1.00 0.00 C ATOM 441 C ASP A 33 1.577 1.782 -6.898 1.00 0.00 C ATOM 442 O ASP A 33 2.319 1.246 -7.725 1.00 0.00 O ATOM 443 CB ASP A 33 0.517 3.832 -7.889 1.00 0.00 C ATOM 444 CG ASP A 33 -0.940 3.581 -7.544 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.209 3.000 -6.473 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.813 3.985 -8.338 1.00 0.00 O ATOM 0 H ASP A 33 2.922 4.420 -7.848 1.00 0.00 H new ATOM 0 HA ASP A 33 1.083 3.579 -5.840 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.677 4.903 -8.017 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.747 3.359 -8.844 1.00 0.00 H new TER 451 ASP A 33