USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 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= 0.448 (180deg=0.119) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0383 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.259 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 122:sc= -0.444 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+ -179:sc= 1.48 (180deg=1.45) USER MOD Single : A 24 TYR OH : rot 165:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 81:sc= 0.0856 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.914 1.143 -6.046 1.00 0.00 N ATOM 2 CA CYS A 1 0.768 -0.299 -6.010 1.00 0.00 C ATOM 3 C CYS A 1 -0.655 -0.666 -6.392 1.00 0.00 C ATOM 4 O CYS A 1 -1.615 -0.159 -5.812 1.00 0.00 O ATOM 5 CB CYS A 1 1.116 -0.856 -4.626 1.00 0.00 C ATOM 6 SG CYS A 1 2.666 -0.184 -3.941 1.00 0.00 S ATOM 0 H3 CYS A 1 1.616 1.439 -5.338 1.00 0.00 H new ATOM 0 HA CYS A 1 1.462 -0.742 -6.724 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.299 -0.636 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.196 -1.941 -4.689 1.00 0.00 H new ATOM 11 N GLY A 2 -0.775 -1.543 -7.377 1.00 0.00 N ATOM 12 CA GLY A 2 -2.076 -1.977 -7.860 1.00 0.00 C ATOM 13 C GLY A 2 -2.780 -2.904 -6.891 1.00 0.00 C ATOM 14 O GLY A 2 -3.186 -4.005 -7.259 1.00 0.00 O ATOM 0 H GLY A 2 0.017 -1.969 -7.859 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.702 -1.103 -8.040 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.953 -2.484 -8.817 1.00 0.00 H new ATOM 18 N GLU A 3 -2.918 -2.455 -5.656 1.00 0.00 N ATOM 19 CA GLU A 3 -3.562 -3.233 -4.619 1.00 0.00 C ATOM 20 C GLU A 3 -4.423 -2.346 -3.734 1.00 0.00 C ATOM 21 O GLU A 3 -4.172 -1.146 -3.596 1.00 0.00 O ATOM 22 CB GLU A 3 -2.528 -3.939 -3.745 1.00 0.00 C ATOM 23 CG GLU A 3 -1.768 -5.057 -4.433 1.00 0.00 C ATOM 24 CD GLU A 3 -1.047 -5.948 -3.444 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.453 -5.984 -2.264 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.067 -6.607 -3.838 1.00 0.00 O ATOM 0 H GLU A 3 -2.586 -1.541 -5.347 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.189 -3.976 -5.113 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.812 -3.200 -3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.032 -4.347 -2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.461 -5.657 -5.022 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.046 -4.629 -5.129 1.00 0.00 H new ATOM 33 N SER A 4 -5.413 -2.961 -3.119 1.00 0.00 N ATOM 34 CA SER A 4 -6.313 -2.277 -2.212 1.00 0.00 C ATOM 35 C SER A 4 -6.352 -3.039 -0.894 1.00 0.00 C ATOM 36 O SER A 4 -6.398 -4.269 -0.883 1.00 0.00 O ATOM 37 CB SER A 4 -7.707 -2.167 -2.832 1.00 0.00 C ATOM 38 OG SER A 4 -8.070 -3.370 -3.490 1.00 0.00 O ATOM 0 H SER A 4 -5.617 -3.954 -3.235 1.00 0.00 H new ATOM 0 HA SER A 4 -5.957 -1.264 -2.026 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.437 -1.939 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.728 -1.340 -3.542 1.00 0.00 H new ATOM 0 HG SER A 4 -8.966 -3.274 -3.876 1.00 0.00 H new ATOM 44 N CYS A 5 -6.281 -2.321 0.217 1.00 0.00 N ATOM 45 CA CYS A 5 -6.268 -2.962 1.524 1.00 0.00 C ATOM 46 C CYS A 5 -7.622 -3.560 1.889 1.00 0.00 C ATOM 47 O CYS A 5 -8.490 -2.881 2.440 1.00 0.00 O ATOM 48 CB CYS A 5 -5.803 -1.980 2.607 1.00 0.00 C ATOM 49 SG CYS A 5 -6.818 -0.474 2.779 1.00 0.00 S ATOM 0 H CYS A 5 -6.232 -1.302 0.241 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.557 -3.786 1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.789 -2.500 3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.777 -1.684 2.390 1.00 0.00 H new ATOM 54 N PHE A 6 -7.790 -4.847 1.606 1.00 0.00 N ATOM 55 CA PHE A 6 -9.024 -5.543 1.945 1.00 0.00 C ATOM 56 C PHE A 6 -9.128 -5.629 3.458 1.00 0.00 C ATOM 57 O PHE A 6 -10.210 -5.544 4.034 1.00 0.00 O ATOM 58 CB PHE A 6 -9.056 -6.951 1.337 1.00 0.00 C ATOM 59 CG PHE A 6 -9.447 -6.991 -0.116 1.00 0.00 C ATOM 60 CD1 PHE A 6 -8.817 -6.183 -1.048 1.00 0.00 C ATOM 61 CD2 PHE A 6 -10.450 -7.844 -0.547 1.00 0.00 C ATOM 62 CE1 PHE A 6 -9.179 -6.225 -2.380 1.00 0.00 C ATOM 63 CE2 PHE A 6 -10.817 -7.890 -1.879 1.00 0.00 C ATOM 64 CZ PHE A 6 -10.180 -7.079 -2.796 1.00 0.00 C ATOM 0 H PHE A 6 -7.089 -5.427 1.144 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.869 -4.989 1.536 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.071 -7.404 1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.755 -7.564 1.906 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.033 -5.512 -0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.951 -8.481 0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.679 -5.590 -3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.601 -8.559 -2.201 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.464 -7.113 -3.837 1.00 0.00 H new ATOM 74 N LEU A 7 -7.969 -5.772 4.087 1.00 0.00 N ATOM 75 CA LEU A 7 -7.877 -5.847 5.533 1.00 0.00 C ATOM 76 C LEU A 7 -7.114 -4.629 6.059 1.00 0.00 C ATOM 77 O LEU A 7 -7.427 -3.497 5.694 1.00 0.00 O ATOM 78 CB LEU A 7 -7.188 -7.152 5.954 1.00 0.00 C ATOM 79 CG LEU A 7 -7.871 -8.436 5.474 1.00 0.00 C ATOM 80 CD1 LEU A 7 -7.051 -9.655 5.869 1.00 0.00 C ATOM 81 CD2 LEU A 7 -9.280 -8.539 6.040 1.00 0.00 C ATOM 0 H LEU A 7 -7.071 -5.839 3.608 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.879 -5.844 5.962 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.165 -7.141 5.578 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.127 -7.177 7.042 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.939 -8.401 4.387 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.551 -10.559 5.520 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.061 -9.590 5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.952 -9.691 6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.748 -9.458 5.687 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.235 -8.550 7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.868 -7.683 5.710 1.00 0.00 H new ATOM 93 N GLY A 8 -6.112 -4.865 6.903 1.00 0.00 N ATOM 94 CA GLY A 8 -5.323 -3.776 7.455 1.00 0.00 C ATOM 95 C GLY A 8 -4.501 -3.052 6.403 1.00 0.00 C ATOM 96 O GLY A 8 -4.337 -1.836 6.463 1.00 0.00 O ATOM 0 H GLY A 8 -5.832 -5.795 7.215 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.988 -3.064 7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.657 -4.169 8.223 1.00 0.00 H new ATOM 100 N THR A 9 -3.986 -3.800 5.438 1.00 0.00 N ATOM 101 CA THR A 9 -3.183 -3.225 4.375 1.00 0.00 C ATOM 102 C THR A 9 -3.089 -4.207 3.209 1.00 0.00 C ATOM 103 O THR A 9 -3.777 -5.233 3.203 1.00 0.00 O ATOM 104 CB THR A 9 -1.769 -2.833 4.882 1.00 0.00 C ATOM 105 OG1 THR A 9 -1.073 -2.060 3.890 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.946 -4.064 5.243 1.00 0.00 C ATOM 0 H THR A 9 -4.112 -4.810 5.372 1.00 0.00 H new ATOM 0 HA THR A 9 -3.669 -2.312 4.032 1.00 0.00 H new ATOM 0 HB THR A 9 -1.900 -2.231 5.781 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.184 -1.820 4.226 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.038 -3.754 5.594 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.453 -4.622 6.030 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.834 -4.698 4.363 1.00 0.00 H new ATOM 114 N CYS A 10 -2.262 -3.885 2.227 1.00 0.00 N ATOM 115 CA CYS A 10 -2.091 -4.726 1.053 1.00 0.00 C ATOM 116 C CYS A 10 -1.031 -5.800 1.284 1.00 0.00 C ATOM 117 O CYS A 10 -0.486 -5.922 2.383 1.00 0.00 O ATOM 118 CB CYS A 10 -1.728 -3.858 -0.147 1.00 0.00 C ATOM 119 SG CYS A 10 -3.067 -2.732 -0.648 1.00 0.00 S ATOM 0 H CYS A 10 -1.693 -3.038 2.221 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.032 -5.239 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.840 -3.273 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.469 -4.502 -0.988 1.00 0.00 H new ATOM 124 N TYR A 11 -0.752 -6.579 0.245 1.00 0.00 N ATOM 125 CA TYR A 11 0.230 -7.649 0.327 1.00 0.00 C ATOM 126 C TYR A 11 1.615 -7.154 -0.069 1.00 0.00 C ATOM 127 O TYR A 11 2.621 -7.586 0.497 1.00 0.00 O ATOM 128 CB TYR A 11 -0.182 -8.832 -0.557 1.00 0.00 C ATOM 129 CG TYR A 11 -1.402 -9.580 -0.055 1.00 0.00 C ATOM 130 CD1 TYR A 11 -2.630 -8.943 0.092 1.00 0.00 C ATOM 131 CD2 TYR A 11 -1.323 -10.928 0.270 1.00 0.00 C ATOM 132 CE1 TYR A 11 -3.739 -9.626 0.551 1.00 0.00 C ATOM 133 CE2 TYR A 11 -2.429 -11.618 0.730 1.00 0.00 C ATOM 134 CZ TYR A 11 -3.633 -10.963 0.869 1.00 0.00 C ATOM 135 OH TYR A 11 -4.735 -11.648 1.329 1.00 0.00 O ATOM 0 H TYR A 11 -1.196 -6.487 -0.669 1.00 0.00 H new ATOM 0 HA TYR A 11 0.270 -7.984 1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.381 -8.468 -1.565 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.654 -9.528 -0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.718 -7.896 -0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.382 -11.446 0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.684 -9.115 0.660 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.350 -12.666 0.979 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.490 -12.580 1.506 1.00 0.00 H new ATOM 145 N THR A 12 1.665 -6.254 -1.045 1.00 0.00 N ATOM 146 CA THR A 12 2.933 -5.710 -1.511 1.00 0.00 C ATOM 147 C THR A 12 3.660 -4.973 -0.389 1.00 0.00 C ATOM 148 O THR A 12 3.171 -3.970 0.140 1.00 0.00 O ATOM 149 CB THR A 12 2.730 -4.764 -2.709 1.00 0.00 C ATOM 150 OG1 THR A 12 1.343 -4.453 -2.857 1.00 0.00 O ATOM 151 CG2 THR A 12 3.256 -5.392 -3.990 1.00 0.00 C ATOM 0 H THR A 12 0.844 -5.887 -1.527 1.00 0.00 H new ATOM 0 HA THR A 12 3.545 -6.552 -1.833 1.00 0.00 H new ATOM 0 HB THR A 12 3.288 -3.847 -2.519 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.219 -3.482 -2.810 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.101 -4.705 -4.822 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.321 -5.599 -3.883 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.723 -6.323 -4.184 1.00 0.00 H new ATOM 159 N LYS A 13 4.827 -5.490 -0.024 1.00 0.00 N ATOM 160 CA LYS A 13 5.626 -4.904 1.039 1.00 0.00 C ATOM 161 C LYS A 13 6.035 -3.482 0.692 1.00 0.00 C ATOM 162 O LYS A 13 6.494 -3.202 -0.415 1.00 0.00 O ATOM 163 CB LYS A 13 6.864 -5.763 1.326 1.00 0.00 C ATOM 164 CG LYS A 13 7.763 -5.976 0.116 1.00 0.00 C ATOM 165 CD LYS A 13 9.026 -6.735 0.488 1.00 0.00 C ATOM 166 CE LYS A 13 9.952 -6.895 -0.708 1.00 0.00 C ATOM 167 NZ LYS A 13 11.218 -7.587 -0.341 1.00 0.00 N ATOM 0 H LYS A 13 5.241 -6.318 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 13 5.013 -4.872 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.445 -5.292 2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.541 -6.734 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.218 -6.527 -0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.030 -5.011 -0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.548 -6.206 1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.760 -7.718 0.878 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.443 -7.460 -1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.182 -5.914 -1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.822 -7.676 -1.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.717 -7.035 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.001 -8.533 0.031 1.00 0.00 H new ATOM 181 N GLY A 14 5.845 -2.587 1.644 1.00 0.00 N ATOM 182 CA GLY A 14 6.176 -1.199 1.429 1.00 0.00 C ATOM 183 C GLY A 14 4.967 -0.399 1.002 1.00 0.00 C ATOM 184 O GLY A 14 4.921 0.816 1.199 1.00 0.00 O ATOM 0 H GLY A 14 5.465 -2.799 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.588 -0.776 2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.951 -1.123 0.667 1.00 0.00 H new ATOM 188 N CYS A 15 3.987 -1.079 0.416 1.00 0.00 N ATOM 189 CA CYS A 15 2.773 -0.418 -0.038 1.00 0.00 C ATOM 190 C CYS A 15 1.808 -0.216 1.126 1.00 0.00 C ATOM 191 O CYS A 15 1.274 -1.174 1.685 1.00 0.00 O ATOM 192 CB CYS A 15 2.114 -1.226 -1.162 1.00 0.00 C ATOM 193 SG CYS A 15 3.227 -1.558 -2.562 1.00 0.00 S ATOM 0 H CYS A 15 4.011 -2.084 0.246 1.00 0.00 H new ATOM 0 HA CYS A 15 3.037 0.563 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.758 -2.174 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.239 -0.685 -1.523 1.00 0.00 H new ATOM 198 N SER A 16 1.592 1.039 1.483 1.00 0.00 N ATOM 199 CA SER A 16 0.699 1.386 2.572 1.00 0.00 C ATOM 200 C SER A 16 -0.629 1.872 2.012 1.00 0.00 C ATOM 201 O SER A 16 -0.652 2.628 1.044 1.00 0.00 O ATOM 202 CB SER A 16 1.340 2.464 3.446 1.00 0.00 C ATOM 203 OG SER A 16 2.630 2.061 3.874 1.00 0.00 O ATOM 0 H SER A 16 2.029 1.841 1.028 1.00 0.00 H new ATOM 0 HA SER A 16 0.517 0.504 3.186 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.412 3.397 2.887 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.709 2.659 4.313 1.00 0.00 H new ATOM 0 HG SER A 16 3.025 2.765 4.431 1.00 0.00 H new ATOM 209 N CYS A 17 -1.726 1.422 2.599 1.00 0.00 N ATOM 210 CA CYS A 17 -3.047 1.809 2.125 1.00 0.00 C ATOM 211 C CYS A 17 -3.321 3.285 2.398 1.00 0.00 C ATOM 212 O CYS A 17 -2.920 3.824 3.432 1.00 0.00 O ATOM 213 CB CYS A 17 -4.131 0.947 2.771 1.00 0.00 C ATOM 214 SG CYS A 17 -5.715 0.961 1.865 1.00 0.00 S ATOM 0 H CYS A 17 -1.730 0.791 3.401 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.068 1.649 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.772 -0.080 2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.302 1.296 3.789 1.00 0.00 H new ATOM 219 N GLY A 18 -3.997 3.927 1.461 1.00 0.00 N ATOM 220 CA GLY A 18 -4.322 5.326 1.592 1.00 0.00 C ATOM 221 C GLY A 18 -5.659 5.647 0.956 1.00 0.00 C ATOM 222 O GLY A 18 -6.485 4.744 0.777 1.00 0.00 O ATOM 0 H GLY A 18 -4.330 3.494 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.345 5.598 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.542 5.927 1.125 1.00 0.00 H new ATOM 226 N GLU A 19 -5.866 6.926 0.623 1.00 0.00 N ATOM 227 CA GLU A 19 -7.113 7.401 0.019 1.00 0.00 C ATOM 228 C GLU A 19 -7.610 6.478 -1.093 1.00 0.00 C ATOM 229 O GLU A 19 -6.816 5.930 -1.863 1.00 0.00 O ATOM 230 CB GLU A 19 -6.936 8.825 -0.516 1.00 0.00 C ATOM 231 CG GLU A 19 -8.249 9.472 -0.919 1.00 0.00 C ATOM 232 CD GLU A 19 -9.295 9.350 0.171 1.00 0.00 C ATOM 233 OE1 GLU A 19 -9.141 10.010 1.217 1.00 0.00 O ATOM 234 OE2 GLU A 19 -10.244 8.557 -0.006 1.00 0.00 O ATOM 0 H GLU A 19 -5.172 7.660 0.765 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.870 7.399 0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.454 9.437 0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.268 8.804 -1.377 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.081 10.525 -1.145 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.619 9.005 -1.832 1.00 0.00 H new ATOM 241 N TRP A 20 -8.935 6.310 -1.144 1.00 0.00 N ATOM 242 CA TRP A 20 -9.597 5.452 -2.127 1.00 0.00 C ATOM 243 C TRP A 20 -9.149 4.000 -1.942 1.00 0.00 C ATOM 244 O TRP A 20 -9.254 3.177 -2.852 1.00 0.00 O ATOM 245 CB TRP A 20 -9.305 5.946 -3.554 1.00 0.00 C ATOM 246 CG TRP A 20 -10.224 5.381 -4.598 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.858 4.782 -5.768 1.00 0.00 C ATOM 248 CD2 TRP A 20 -11.658 5.372 -4.575 1.00 0.00 C ATOM 249 NE1 TRP A 20 -10.973 4.397 -6.472 1.00 0.00 N ATOM 250 CE2 TRP A 20 -12.090 4.748 -5.760 1.00 0.00 C ATOM 251 CE3 TRP A 20 -12.619 5.827 -3.666 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -13.438 4.570 -6.060 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -13.956 5.650 -3.964 1.00 0.00 C ATOM 254 CH2 TRP A 20 -14.355 5.026 -5.153 1.00 0.00 C ATOM 0 H TRP A 20 -9.580 6.768 -0.501 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.675 5.499 -1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.377 7.033 -3.572 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.278 5.690 -3.813 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -8.839 4.632 -6.094 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -10.970 3.927 -7.377 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -12.320 6.309 -2.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -13.748 4.089 -6.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -14.706 5.998 -3.269 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -15.408 4.902 -5.358 1.00 0.00 H new ATOM 265 N LYS A 21 -8.640 3.708 -0.743 1.00 0.00 N ATOM 266 CA LYS A 21 -8.150 2.380 -0.390 1.00 0.00 C ATOM 267 C LYS A 21 -7.027 1.966 -1.346 1.00 0.00 C ATOM 268 O LYS A 21 -6.916 0.807 -1.748 1.00 0.00 O ATOM 269 CB LYS A 21 -9.307 1.363 -0.391 1.00 0.00 C ATOM 270 CG LYS A 21 -8.926 -0.020 0.121 1.00 0.00 C ATOM 271 CD LYS A 21 -10.148 -0.888 0.373 1.00 0.00 C ATOM 272 CE LYS A 21 -10.848 -0.501 1.668 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.973 -0.713 2.855 1.00 0.00 N ATOM 0 H LYS A 21 -8.557 4.390 0.011 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.738 2.403 0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.119 1.754 0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.691 1.269 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.277 -0.509 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.355 0.079 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.843 -0.791 -0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.849 -1.935 0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.148 0.546 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.759 -1.089 1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.491 -0.454 3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.693 -1.713 2.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.123 -0.120 2.770 1.00 0.00 H new ATOM 287 N LEU A 22 -6.194 2.933 -1.712 1.00 0.00 N ATOM 288 CA LEU A 22 -5.087 2.669 -2.628 1.00 0.00 C ATOM 289 C LEU A 22 -3.769 2.564 -1.879 1.00 0.00 C ATOM 290 O LEU A 22 -3.414 3.448 -1.105 1.00 0.00 O ATOM 291 CB LEU A 22 -4.999 3.765 -3.694 1.00 0.00 C ATOM 292 CG LEU A 22 -5.334 3.318 -5.121 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.357 2.251 -5.591 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.765 2.803 -5.200 1.00 0.00 C ATOM 0 H LEU A 22 -6.261 3.899 -1.393 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.280 1.714 -3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.674 4.574 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.989 4.176 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.243 4.182 -5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.611 1.947 -6.606 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.344 2.653 -5.576 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.415 1.388 -4.928 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.983 2.491 -6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.884 1.954 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.454 3.596 -4.908 1.00 0.00 H new ATOM 306 N CYS A 23 -3.042 1.481 -2.110 1.00 0.00 N ATOM 307 CA CYS A 23 -1.762 1.275 -1.452 1.00 0.00 C ATOM 308 C CYS A 23 -0.618 1.880 -2.252 1.00 0.00 C ATOM 309 O CYS A 23 -0.526 1.701 -3.464 1.00 0.00 O ATOM 310 CB CYS A 23 -1.506 -0.212 -1.219 1.00 0.00 C ATOM 311 SG CYS A 23 -2.520 -0.936 0.107 1.00 0.00 S ATOM 0 H CYS A 23 -3.316 0.733 -2.747 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.808 1.782 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.697 -0.753 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.453 -0.356 -0.977 1.00 0.00 H new ATOM 316 N TYR A 24 0.262 2.582 -1.557 1.00 0.00 N ATOM 317 CA TYR A 24 1.413 3.206 -2.183 1.00 0.00 C ATOM 318 C TYR A 24 2.690 2.763 -1.484 1.00 0.00 C ATOM 319 O TYR A 24 2.788 2.805 -0.259 1.00 0.00 O ATOM 320 CB TYR A 24 1.276 4.736 -2.167 1.00 0.00 C ATOM 321 CG TYR A 24 0.589 5.287 -0.931 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.207 5.262 0.315 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.685 5.834 -1.017 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.574 5.765 1.435 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.323 6.338 0.098 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.691 6.301 1.322 1.00 0.00 C ATOM 327 OH TYR A 24 -1.328 6.796 2.437 1.00 0.00 O ATOM 0 H TYR A 24 0.199 2.734 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 24 1.463 2.888 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.269 5.179 -2.245 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.717 5.049 -3.049 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.198 4.843 0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.185 5.865 -1.974 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.068 5.738 2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.314 6.760 0.012 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.094 7.342 2.161 1.00 0.00 H new ATOM 337 N GLY A 25 3.648 2.312 -2.268 1.00 0.00 N ATOM 338 CA GLY A 25 4.898 1.841 -1.724 1.00 0.00 C ATOM 339 C GLY A 25 5.860 2.962 -1.408 1.00 0.00 C ATOM 340 O GLY A 25 5.929 3.952 -2.132 1.00 0.00 O ATOM 0 H GLY A 25 3.581 2.263 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.702 1.271 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.364 1.158 -2.435 1.00 0.00 H new ATOM 344 N THR A 26 6.601 2.798 -0.328 1.00 0.00 N ATOM 345 CA THR A 26 7.581 3.782 0.102 1.00 0.00 C ATOM 346 C THR A 26 8.815 3.055 0.633 1.00 0.00 C ATOM 347 O THR A 26 9.130 3.097 1.821 1.00 0.00 O ATOM 348 CB THR A 26 7.005 4.725 1.178 1.00 0.00 C ATOM 349 OG1 THR A 26 5.702 5.172 0.781 1.00 0.00 O ATOM 350 CG2 THR A 26 7.908 5.936 1.384 1.00 0.00 C ATOM 0 H THR A 26 6.542 1.979 0.277 1.00 0.00 H new ATOM 0 HA THR A 26 7.855 4.400 -0.753 1.00 0.00 H new ATOM 0 HB THR A 26 6.942 4.173 2.115 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.338 5.770 1.467 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.479 6.584 2.148 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.895 5.603 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.996 6.487 0.448 1.00 0.00 H new ATOM 358 N ASN A 27 9.498 2.366 -0.271 1.00 0.00 N ATOM 359 CA ASN A 27 10.688 1.603 0.083 1.00 0.00 C ATOM 360 C ASN A 27 11.926 2.470 -0.036 1.00 0.00 C ATOM 361 O ASN A 27 12.224 2.979 -1.112 1.00 0.00 O ATOM 362 CB ASN A 27 10.827 0.377 -0.822 1.00 0.00 C ATOM 363 CG ASN A 27 12.077 -0.427 -0.516 1.00 0.00 C ATOM 364 OD1 ASN A 27 12.232 -0.962 0.579 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.980 -0.510 -1.481 1.00 0.00 N ATOM 0 H ASN A 27 9.247 2.320 -1.259 1.00 0.00 H new ATOM 0 HA ASN A 27 10.585 1.270 1.116 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.950 -0.260 -0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.850 0.698 -1.863 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.842 -1.033 -1.329 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.813 -0.051 -2.377 1.00 0.00 H new ATOM 372 N GLY A 28 12.638 2.637 1.071 1.00 0.00 N ATOM 373 CA GLY A 28 13.840 3.451 1.070 1.00 0.00 C ATOM 374 C GLY A 28 13.571 4.864 0.592 1.00 0.00 C ATOM 375 O GLY A 28 14.394 5.465 -0.094 1.00 0.00 O ATOM 0 H GLY A 28 12.404 2.222 1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.257 3.482 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.590 2.988 0.429 1.00 0.00 H new ATOM 379 N GLY A 29 12.404 5.389 0.949 1.00 0.00 N ATOM 380 CA GLY A 29 12.036 6.730 0.541 1.00 0.00 C ATOM 381 C GLY A 29 11.486 6.789 -0.873 1.00 0.00 C ATOM 382 O GLY A 29 11.047 7.844 -1.326 1.00 0.00 O ATOM 0 H GLY A 29 11.705 4.908 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.290 7.122 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.909 7.378 0.613 1.00 0.00 H new ATOM 386 N THR A 30 11.500 5.661 -1.576 1.00 0.00 N ATOM 387 CA THR A 30 10.989 5.620 -2.934 1.00 0.00 C ATOM 388 C THR A 30 9.491 5.370 -2.925 1.00 0.00 C ATOM 389 O THR A 30 9.026 4.340 -2.432 1.00 0.00 O ATOM 390 CB THR A 30 11.677 4.526 -3.762 1.00 0.00 C ATOM 391 OG1 THR A 30 13.094 4.572 -3.548 1.00 0.00 O ATOM 392 CG2 THR A 30 11.379 4.695 -5.245 1.00 0.00 C ATOM 0 H THR A 30 11.858 4.771 -1.228 1.00 0.00 H new ATOM 0 HA THR A 30 11.201 6.586 -3.392 1.00 0.00 H new ATOM 0 HB THR A 30 11.288 3.560 -3.440 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.314 4.111 -2.712 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.879 3.907 -5.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.303 4.633 -5.409 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.742 5.667 -5.581 1.00 0.00 H new ATOM 400 N ILE A 31 8.749 6.314 -3.467 1.00 0.00 N ATOM 401 CA ILE A 31 7.302 6.214 -3.529 1.00 0.00 C ATOM 402 C ILE A 31 6.860 5.712 -4.897 1.00 0.00 C ATOM 403 O ILE A 31 7.320 6.203 -5.927 1.00 0.00 O ATOM 404 CB ILE A 31 6.630 7.574 -3.235 1.00 0.00 C ATOM 405 CG1 ILE A 31 7.129 8.133 -1.899 1.00 0.00 C ATOM 406 CG2 ILE A 31 5.112 7.428 -3.219 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.578 9.504 -1.565 1.00 0.00 C ATOM 0 H ILE A 31 9.128 7.169 -3.875 1.00 0.00 H new ATOM 0 HA ILE A 31 6.990 5.502 -2.765 1.00 0.00 H new ATOM 0 HB ILE A 31 6.898 8.273 -4.027 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.859 7.440 -1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.218 8.185 -1.922 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.656 8.396 -3.010 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.771 7.068 -4.189 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.823 6.716 -2.446 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.977 9.832 -0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.870 10.212 -2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.491 9.455 -1.509 1.00 0.00 H new ATOM 419 N PHE A 32 5.968 4.735 -4.897 1.00 0.00 N ATOM 420 CA PHE A 32 5.456 4.159 -6.130 1.00 0.00 C ATOM 421 C PHE A 32 4.063 3.587 -5.905 1.00 0.00 C ATOM 422 O PHE A 32 3.773 3.044 -4.842 1.00 0.00 O ATOM 423 CB PHE A 32 6.416 3.086 -6.672 1.00 0.00 C ATOM 424 CG PHE A 32 6.908 2.101 -5.640 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.100 1.066 -5.197 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.187 2.217 -5.116 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.556 0.168 -4.251 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.648 1.322 -4.170 1.00 0.00 C ATOM 429 CZ PHE A 32 7.832 0.296 -3.737 1.00 0.00 C ATOM 0 H PHE A 32 5.581 4.321 -4.049 1.00 0.00 H new ATOM 0 HA PHE A 32 5.385 4.947 -6.879 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.913 2.537 -7.468 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.277 3.581 -7.121 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.102 0.960 -5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.830 3.017 -5.452 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.915 -0.633 -3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.646 1.425 -3.770 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.190 -0.405 -2.998 1.00 0.00 H new ATOM 439 N ASP A 33 3.202 3.737 -6.898 1.00 0.00 N ATOM 440 CA ASP A 33 1.831 3.250 -6.809 1.00 0.00 C ATOM 441 C ASP A 33 1.789 1.727 -6.847 1.00 0.00 C ATOM 442 O ASP A 33 2.534 1.096 -7.601 1.00 0.00 O ATOM 443 CB ASP A 33 0.986 3.822 -7.950 1.00 0.00 C ATOM 444 CG ASP A 33 -0.423 3.262 -7.963 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.123 3.397 -6.939 1.00 0.00 O ATOM 446 OD2 ASP A 33 -0.825 2.689 -8.997 1.00 0.00 O ATOM 0 H ASP A 33 3.428 4.195 -7.781 1.00 0.00 H new ATOM 0 HA ASP A 33 1.418 3.584 -5.857 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.942 4.907 -7.857 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.470 3.603 -8.902 1.00 0.00 H new