USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 Single : A 1 ASP N :NH3+ 176:sc= -0.0657 (180deg=-0.0935) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -160:sc= -0.45 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 13 ASN : amide:sc= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 20 TYR OH : rot 51:sc= 1.21 USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -0.292 (180deg=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.223 -6.538 10.513 1.00 1.00 N ATOM 2 CA ASP A 1 4.101 -7.782 9.709 1.00 1.00 C ATOM 3 C ASP A 1 2.928 -7.699 8.738 1.00 1.00 C ATOM 4 O ASP A 1 3.048 -8.073 7.571 1.00 1.00 O ATOM 5 CB ASP A 1 3.915 -8.964 10.664 1.00 1.00 C ATOM 6 CG ASP A 1 2.644 -8.852 11.484 1.00 1.00 C ATOM 7 OD1 ASP A 1 1.560 -9.158 10.943 1.00 1.00 O ATOM 8 OD2 ASP A 1 2.733 -8.459 12.666 1.00 1.00 O ATOM 0 H1 ASP A 1 4.986 -6.649 11.211 1.00 1.00 H new ATOM 0 H2 ASP A 1 4.442 -5.739 9.885 1.00 1.00 H new ATOM 0 H3 ASP A 1 3.326 -6.354 11.007 1.00 1.00 H new ATOM 0 HA ASP A 1 5.007 -7.916 9.117 1.00 1.00 H new ATOM 0 HB2 ASP A 1 3.893 -9.891 10.091 1.00 1.00 H new ATOM 0 HB3 ASP A 1 4.772 -9.024 11.334 1.00 1.00 H new ATOM 15 N ASP A 2 1.794 -7.207 9.227 1.00 1.00 N ATOM 16 CA ASP A 2 0.601 -7.074 8.404 1.00 1.00 C ATOM 17 C ASP A 2 0.818 -6.049 7.294 1.00 1.00 C ATOM 18 O ASP A 2 0.692 -6.370 6.113 1.00 1.00 O ATOM 19 CB ASP A 2 -0.591 -6.667 9.275 1.00 1.00 C ATOM 20 CG ASP A 2 -1.848 -6.412 8.465 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.456 -7.393 7.986 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.225 -5.232 8.309 1.00 1.00 O ATOM 0 H ASP A 2 1.678 -6.894 10.191 1.00 1.00 H new ATOM 0 HA ASP A 2 0.392 -8.038 7.940 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.787 -7.452 10.005 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.336 -5.767 9.835 1.00 1.00 H new ATOM 27 N CYS A 3 1.149 -4.818 7.692 1.00 1.00 N ATOM 28 CA CYS A 3 1.393 -3.714 6.756 1.00 1.00 C ATOM 29 C CYS A 3 0.339 -3.627 5.656 1.00 1.00 C ATOM 30 O CYS A 3 -0.426 -4.562 5.426 1.00 1.00 O ATOM 31 CB CYS A 3 2.785 -3.795 6.143 1.00 1.00 C ATOM 32 SG CYS A 3 3.366 -5.474 5.734 1.00 1.00 S ATOM 0 H CYS A 3 1.256 -4.557 8.672 1.00 1.00 H new ATOM 0 HA CYS A 3 1.324 -2.802 7.348 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.798 -3.193 5.234 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.495 -3.342 6.835 1.00 1.00 H new ATOM 37 N GLY A 4 0.287 -2.470 4.998 1.00 1.00 N ATOM 38 CA GLY A 4 -0.674 -2.242 3.958 1.00 1.00 C ATOM 39 C GLY A 4 -0.831 -3.406 2.998 1.00 1.00 C ATOM 40 O GLY A 4 -0.039 -4.349 3.009 1.00 1.00 O ATOM 0 H GLY A 4 0.909 -1.682 5.179 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.641 -2.026 4.412 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.381 -1.356 3.394 1.00 1.00 H new ATOM 44 N LYS A 5 -1.853 -3.324 2.156 1.00 1.00 N ATOM 45 CA LYS A 5 -2.125 -4.356 1.164 1.00 1.00 C ATOM 46 C LYS A 5 -2.563 -3.729 -0.154 1.00 1.00 C ATOM 47 O LYS A 5 -2.823 -2.534 -0.221 1.00 1.00 O ATOM 48 CB LYS A 5 -3.203 -5.316 1.662 1.00 1.00 C ATOM 49 CG LYS A 5 -2.989 -5.781 3.086 1.00 1.00 C ATOM 50 CD LYS A 5 -3.266 -7.267 3.241 1.00 1.00 C ATOM 51 CE LYS A 5 -2.059 -8.103 2.848 1.00 1.00 C ATOM 52 NZ LYS A 5 -2.259 -9.547 3.155 1.00 1.00 N ATOM 0 H LYS A 5 -2.513 -2.546 2.141 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.204 -4.916 1.002 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.174 -4.827 1.590 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.235 -6.186 1.006 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -1.963 -5.569 3.388 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.641 -5.218 3.754 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.537 -7.482 4.275 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -4.120 -7.545 2.623 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.865 -7.982 1.782 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.178 -7.738 3.376 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -1.414 -10.082 2.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -2.419 -9.666 4.176 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -3.085 -9.902 2.632 1.00 1.00 H new ATOM 66 N LEU A 6 -2.640 -4.543 -1.198 1.00 1.00 N ATOM 67 CA LEU A 6 -3.040 -4.063 -2.524 1.00 1.00 C ATOM 68 C LEU A 6 -4.232 -3.105 -2.451 1.00 1.00 C ATOM 69 O LEU A 6 -5.381 -3.538 -2.371 1.00 1.00 O ATOM 70 CB LEU A 6 -3.380 -5.249 -3.430 1.00 1.00 C ATOM 71 CG LEU A 6 -2.274 -5.657 -4.405 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.580 -7.012 -5.023 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.103 -4.601 -5.486 1.00 1.00 C ATOM 0 H LEU A 6 -2.432 -5.541 -1.157 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.198 -3.511 -2.941 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.626 -6.106 -2.804 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.275 -5.005 -4.002 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.338 -5.737 -3.852 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.782 -7.285 -5.714 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.652 -7.763 -4.236 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.525 -6.960 -5.563 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.312 -4.907 -6.171 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.037 -4.489 -6.036 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.837 -3.649 -5.026 1.00 1.00 H new ATOM 85 N PHE A 7 -3.950 -1.798 -2.492 1.00 1.00 N ATOM 86 CA PHE A 7 -5.011 -0.776 -2.443 1.00 1.00 C ATOM 87 C PHE A 7 -5.591 -0.613 -1.038 1.00 1.00 C ATOM 88 O PHE A 7 -6.477 0.213 -0.821 1.00 1.00 O ATOM 89 CB PHE A 7 -6.136 -1.128 -3.422 1.00 1.00 C ATOM 90 CG PHE A 7 -5.646 -1.643 -4.745 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.847 -0.855 -5.557 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.984 -2.916 -5.176 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.394 -1.326 -6.775 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.535 -3.393 -6.393 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.739 -2.597 -7.193 1.00 1.00 C ATOM 0 H PHE A 7 -3.005 -1.421 -2.558 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.554 0.171 -2.729 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.781 -1.879 -2.966 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.749 -0.243 -3.591 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.575 0.139 -5.235 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.606 -3.543 -4.554 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.772 -0.702 -7.399 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.806 -4.387 -6.718 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.387 -2.968 -8.144 1.00 1.00 H new ATOM 105 N SER A 8 -5.097 -1.398 -0.088 1.00 1.00 N ATOM 106 CA SER A 8 -5.582 -1.327 1.285 1.00 1.00 C ATOM 107 C SER A 8 -5.138 -0.042 1.967 1.00 1.00 C ATOM 108 O SER A 8 -4.321 -0.065 2.888 1.00 1.00 O ATOM 109 CB SER A 8 -5.097 -2.539 2.076 1.00 1.00 C ATOM 110 OG SER A 8 -6.062 -3.577 2.064 1.00 1.00 O ATOM 0 H SER A 8 -4.363 -2.089 -0.242 1.00 1.00 H new ATOM 0 HA SER A 8 -6.672 -1.329 1.256 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.162 -2.903 1.651 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.887 -2.245 3.105 1.00 1.00 H new ATOM 0 HG SER A 8 -5.890 -4.192 2.807 1.00 1.00 H new ATOM 116 N GLY A 9 -5.701 1.072 1.510 1.00 1.00 N ATOM 117 CA GLY A 9 -5.384 2.380 2.075 1.00 1.00 C ATOM 118 C GLY A 9 -3.972 2.483 2.625 1.00 1.00 C ATOM 119 O GLY A 9 -3.042 1.874 2.097 1.00 1.00 O ATOM 0 H GLY A 9 -6.380 1.096 0.749 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.521 3.141 1.306 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.092 2.602 2.873 1.00 1.00 H new ATOM 123 N CYS A 10 -3.824 3.253 3.694 1.00 1.00 N ATOM 124 CA CYS A 10 -2.533 3.440 4.338 1.00 1.00 C ATOM 125 C CYS A 10 -2.709 3.736 5.826 1.00 1.00 C ATOM 126 O CYS A 10 -2.891 4.887 6.223 1.00 1.00 O ATOM 127 CB CYS A 10 -1.753 4.570 3.659 1.00 1.00 C ATOM 128 SG CYS A 10 -0.307 4.003 2.706 1.00 1.00 S ATOM 0 H CYS A 10 -4.590 3.762 4.136 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.965 2.515 4.236 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.424 5.112 2.993 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.420 5.276 4.420 1.00 1.00 H new ATOM 133 N ASP A 11 -2.660 2.686 6.641 1.00 1.00 N ATOM 134 CA ASP A 11 -2.821 2.825 8.086 1.00 1.00 C ATOM 135 C ASP A 11 -1.616 3.520 8.717 1.00 1.00 C ATOM 136 O ASP A 11 -0.704 3.962 8.019 1.00 1.00 O ATOM 137 CB ASP A 11 -3.024 1.451 8.729 1.00 1.00 C ATOM 138 CG ASP A 11 -4.490 1.093 8.876 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.214 1.832 9.576 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.914 0.075 8.290 1.00 1.00 O ATOM 0 H ASP A 11 -2.510 1.728 6.325 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.701 3.443 8.265 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.526 0.693 8.124 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.549 1.438 9.710 1.00 1.00 H new ATOM 145 N THR A 12 -1.626 3.613 10.045 1.00 1.00 N ATOM 146 CA THR A 12 -0.542 4.254 10.780 1.00 1.00 C ATOM 147 C THR A 12 0.743 3.442 10.684 1.00 1.00 C ATOM 148 O THR A 12 1.642 3.769 9.912 1.00 1.00 O ATOM 149 CB THR A 12 -0.935 4.451 12.249 1.00 1.00 C ATOM 150 OG1 THR A 12 -2.184 3.840 12.524 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.039 5.907 12.650 1.00 1.00 C ATOM 0 H THR A 12 -2.376 3.251 10.634 1.00 1.00 H new ATOM 0 HA THR A 12 -0.362 5.229 10.328 1.00 1.00 H new ATOM 0 HB THR A 12 -0.135 3.987 12.825 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.414 3.976 13.467 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.320 5.976 13.701 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.076 6.396 12.499 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.795 6.400 12.039 1.00 1.00 H new ATOM 159 N ASN A 13 0.818 2.386 11.476 1.00 1.00 N ATOM 160 CA ASN A 13 1.990 1.517 11.490 1.00 1.00 C ATOM 161 C ASN A 13 2.083 0.714 10.196 1.00 1.00 C ATOM 162 O ASN A 13 3.118 0.706 9.529 1.00 1.00 O ATOM 163 CB ASN A 13 1.935 0.570 12.690 1.00 1.00 C ATOM 164 CG ASN A 13 3.314 0.145 13.155 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.322 0.729 12.760 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.364 -0.880 13.998 1.00 1.00 N ATOM 0 H ASN A 13 0.080 2.106 12.122 1.00 1.00 H new ATOM 0 HA ASN A 13 2.878 2.144 11.574 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.412 1.059 13.512 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.355 -0.314 12.425 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.264 -1.212 14.344 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.502 -1.335 14.299 1.00 1.00 H new ATOM 173 N ALA A 14 0.989 0.045 9.847 1.00 1.00 N ATOM 174 CA ALA A 14 0.921 -0.760 8.632 1.00 1.00 C ATOM 175 C ALA A 14 0.891 0.109 7.375 1.00 1.00 C ATOM 176 O ALA A 14 0.331 -0.296 6.353 1.00 1.00 O ATOM 177 CB ALA A 14 -0.304 -1.662 8.677 1.00 1.00 C ATOM 0 H ALA A 14 0.129 0.045 10.395 1.00 1.00 H new ATOM 0 HA ALA A 14 1.822 -1.371 8.586 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.349 -2.260 7.767 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.238 -2.322 9.542 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.203 -1.051 8.754 1.00 1.00 H new ATOM 183 N ASP A 15 1.486 1.302 7.469 1.00 1.00 N ATOM 184 CA ASP A 15 1.539 2.270 6.371 1.00 1.00 C ATOM 185 C ASP A 15 2.196 1.693 5.125 1.00 1.00 C ATOM 186 O ASP A 15 3.147 2.258 4.584 1.00 1.00 O ATOM 187 CB ASP A 15 2.289 3.528 6.815 1.00 1.00 C ATOM 188 CG ASP A 15 1.629 4.802 6.323 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.437 4.750 5.953 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.305 5.853 6.308 1.00 1.00 O ATOM 0 H ASP A 15 1.949 1.625 8.318 1.00 1.00 H new ATOM 0 HA ASP A 15 0.510 2.523 6.114 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.345 3.549 7.903 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.313 3.487 6.444 1.00 1.00 H new ATOM 195 N CYS A 16 1.661 0.582 4.668 1.00 1.00 N ATOM 196 CA CYS A 16 2.153 -0.084 3.472 1.00 1.00 C ATOM 197 C CYS A 16 3.554 -0.638 3.660 1.00 1.00 C ATOM 198 O CYS A 16 4.504 0.094 3.937 1.00 1.00 O ATOM 199 CB CYS A 16 2.135 0.877 2.289 1.00 1.00 C ATOM 200 SG CYS A 16 1.256 0.252 0.824 1.00 1.00 S ATOM 0 H CYS A 16 0.872 0.111 5.112 1.00 1.00 H new ATOM 0 HA CYS A 16 1.488 -0.924 3.275 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.672 1.812 2.604 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.163 1.109 2.009 1.00 1.00 H new ATOM 205 N CYS A 17 3.661 -1.941 3.485 1.00 1.00 N ATOM 206 CA CYS A 17 4.937 -2.640 3.607 1.00 1.00 C ATOM 207 C CYS A 17 5.948 -2.107 2.596 1.00 1.00 C ATOM 208 O CYS A 17 5.617 -1.283 1.744 1.00 1.00 O ATOM 209 CB CYS A 17 4.749 -4.142 3.400 1.00 1.00 C ATOM 210 SG CYS A 17 5.165 -5.154 4.855 1.00 1.00 S ATOM 0 H CYS A 17 2.873 -2.547 3.255 1.00 1.00 H new ATOM 0 HA CYS A 17 5.318 -2.463 4.613 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.712 -4.332 3.124 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.366 -4.462 2.561 1.00 1.00 H new ATOM 215 N GLU A 18 7.182 -2.585 2.706 1.00 1.00 N ATOM 216 CA GLU A 18 8.259 -2.166 1.813 1.00 1.00 C ATOM 217 C GLU A 18 8.085 -2.712 0.389 1.00 1.00 C ATOM 218 O GLU A 18 9.003 -3.319 -0.163 1.00 1.00 O ATOM 219 CB GLU A 18 9.616 -2.599 2.389 1.00 1.00 C ATOM 220 CG GLU A 18 9.926 -4.086 2.242 1.00 1.00 C ATOM 221 CD GLU A 18 8.697 -4.970 2.350 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.075 -4.992 3.432 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.357 -5.638 1.350 1.00 1.00 O ATOM 0 H GLU A 18 7.464 -3.268 3.409 1.00 1.00 H new ATOM 0 HA GLU A 18 8.221 -1.079 1.744 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.403 -2.027 1.897 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.646 -2.338 3.447 1.00 1.00 H new ATOM 0 HG2 GLU A 18 10.404 -4.257 1.277 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.643 -4.378 3.009 1.00 1.00 H new ATOM 230 N GLY A 19 6.919 -2.486 -0.212 1.00 1.00 N ATOM 231 CA GLY A 19 6.684 -2.959 -1.564 1.00 1.00 C ATOM 232 C GLY A 19 5.808 -2.006 -2.347 1.00 1.00 C ATOM 233 O GLY A 19 6.264 -1.356 -3.287 1.00 1.00 O ATOM 0 H GLY A 19 6.137 -1.986 0.211 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.638 -3.082 -2.077 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.212 -3.941 -1.529 1.00 1.00 H new ATOM 237 N TYR A 20 4.548 -1.920 -1.946 1.00 1.00 N ATOM 238 CA TYR A 20 3.594 -1.041 -2.595 1.00 1.00 C ATOM 239 C TYR A 20 3.731 0.387 -2.072 1.00 1.00 C ATOM 240 O TYR A 20 4.245 0.611 -0.976 1.00 1.00 O ATOM 241 CB TYR A 20 2.156 -1.546 -2.406 1.00 1.00 C ATOM 242 CG TYR A 20 1.974 -2.676 -1.407 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.397 -2.562 -0.089 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.363 -3.863 -1.797 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.219 -3.598 0.809 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.180 -4.900 -0.904 1.00 1.00 C ATOM 247 CZ TYR A 20 1.609 -4.763 0.397 1.00 1.00 C ATOM 248 OH TYR A 20 1.429 -5.795 1.289 1.00 1.00 O ATOM 0 H TYR A 20 4.163 -2.454 -1.167 1.00 1.00 H new ATOM 0 HA TYR A 20 3.815 -1.041 -3.662 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.535 -0.707 -2.092 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.778 -1.878 -3.373 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.872 -1.650 0.240 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.026 -3.976 -2.817 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.557 -3.495 1.830 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.703 -5.814 -1.225 1.00 1.00 H new ATOM 0 HH TYR A 20 1.002 -5.454 2.102 1.00 1.00 H new ATOM 258 N VAL A 21 3.276 1.351 -2.868 1.00 1.00 N ATOM 259 CA VAL A 21 3.356 2.760 -2.491 1.00 1.00 C ATOM 260 C VAL A 21 2.270 3.130 -1.488 1.00 1.00 C ATOM 261 O VAL A 21 1.374 2.335 -1.209 1.00 1.00 O ATOM 262 CB VAL A 21 3.238 3.679 -3.723 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.387 3.430 -4.688 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.897 3.480 -4.415 1.00 1.00 C ATOM 0 H VAL A 21 2.848 1.183 -3.778 1.00 1.00 H new ATOM 0 HA VAL A 21 4.333 2.905 -2.029 1.00 1.00 H new ATOM 0 HB VAL A 21 3.295 4.714 -3.386 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.286 4.088 -5.551 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.334 3.632 -4.187 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.366 2.392 -5.019 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.834 4.138 -5.282 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.805 2.443 -4.739 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.091 3.716 -3.721 1.00 1.00 H new ATOM 274 N CYS A 22 2.355 4.344 -0.948 1.00 1.00 N ATOM 275 CA CYS A 22 1.375 4.813 0.025 1.00 1.00 C ATOM 276 C CYS A 22 0.525 5.940 -0.547 1.00 1.00 C ATOM 277 O CYS A 22 0.066 6.821 0.180 1.00 1.00 O ATOM 278 CB CYS A 22 2.069 5.276 1.308 1.00 1.00 C ATOM 279 SG CYS A 22 0.930 5.613 2.691 1.00 1.00 S ATOM 0 H CYS A 22 3.089 5.017 -1.167 1.00 1.00 H new ATOM 0 HA CYS A 22 0.717 3.977 0.262 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.783 4.513 1.617 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.640 6.179 1.094 1.00 1.00 H new ATOM 284 N ARG A 23 0.306 5.891 -1.852 1.00 1.00 N ATOM 285 CA ARG A 23 -0.508 6.892 -2.531 1.00 1.00 C ATOM 286 C ARG A 23 -1.974 6.718 -2.133 1.00 1.00 C ATOM 287 O ARG A 23 -2.261 6.179 -1.065 1.00 1.00 O ATOM 288 CB ARG A 23 -0.330 6.768 -4.047 1.00 1.00 C ATOM 289 CG ARG A 23 0.994 7.322 -4.543 1.00 1.00 C ATOM 290 CD ARG A 23 1.042 7.374 -6.060 1.00 1.00 C ATOM 291 NE ARG A 23 2.230 8.070 -6.546 1.00 1.00 N ATOM 292 CZ ARG A 23 3.427 7.500 -6.670 1.00 1.00 C ATOM 293 NH1 ARG A 23 3.602 6.226 -6.340 1.00 1.00 N ATOM 294 NH2 ARG A 23 4.453 8.207 -7.123 1.00 1.00 N ATOM 0 H ARG A 23 0.681 5.167 -2.465 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.186 7.890 -2.232 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.406 5.718 -4.330 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.145 7.292 -4.546 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.145 8.323 -4.139 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.811 6.702 -4.173 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.028 6.359 -6.458 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.149 7.876 -6.434 1.00 1.00 H new ATOM 0 HE ARG A 23 2.137 9.052 -6.806 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.817 5.678 -5.989 1.00 1.00 H new ATOM 0 HH12 ARG A 23 4.522 5.796 -6.437 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.325 9.187 -7.376 1.00 1.00 H new ATOM 0 HH22 ARG A 23 5.370 7.771 -7.218 1.00 1.00 H new ATOM 308 N LEU A 24 -2.904 7.155 -2.987 1.00 1.00 N ATOM 309 CA LEU A 24 -4.330 7.012 -2.694 1.00 1.00 C ATOM 310 C LEU A 24 -4.628 5.603 -2.187 1.00 1.00 C ATOM 311 O LEU A 24 -5.534 5.395 -1.380 1.00 1.00 O ATOM 312 CB LEU A 24 -5.163 7.307 -3.944 1.00 1.00 C ATOM 313 CG LEU A 24 -5.024 8.727 -4.495 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.207 8.734 -6.004 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.029 9.655 -3.830 1.00 1.00 C ATOM 0 H LEU A 24 -2.697 7.606 -3.878 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.597 7.729 -1.918 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.880 6.601 -4.725 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.213 7.124 -3.714 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.020 9.088 -4.270 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.105 9.753 -6.378 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.450 8.100 -6.465 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.198 8.354 -6.252 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.917 10.662 -4.233 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.040 9.296 -4.025 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.851 9.673 -2.755 1.00 1.00 H new ATOM 327 N TRP A 25 -3.835 4.644 -2.658 1.00 1.00 N ATOM 328 CA TRP A 25 -3.974 3.251 -2.256 1.00 1.00 C ATOM 329 C TRP A 25 -2.615 2.627 -2.036 1.00 1.00 C ATOM 330 O TRP A 25 -1.581 3.209 -2.366 1.00 1.00 O ATOM 331 CB TRP A 25 -4.690 2.416 -3.324 1.00 1.00 C ATOM 332 CG TRP A 25 -4.684 3.021 -4.694 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.634 3.025 -5.565 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.759 3.695 -5.357 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.986 3.649 -6.733 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.287 4.076 -6.631 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.073 4.013 -5.003 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.084 4.757 -7.547 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.862 4.691 -5.914 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.366 5.055 -7.172 1.00 1.00 C ATOM 0 H TRP A 25 -3.082 4.811 -3.326 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.560 3.252 -1.337 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.221 1.433 -3.373 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.723 2.261 -3.014 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.663 2.597 -5.363 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.381 3.775 -7.545 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.465 3.734 -4.036 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.705 5.040 -8.518 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.878 4.944 -5.651 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.009 5.582 -7.861 1.00 1.00 H new ATOM 351 N CYS A 26 -2.635 1.410 -1.528 1.00 1.00 N ATOM 352 CA CYS A 26 -1.421 0.661 -1.321 1.00 1.00 C ATOM 353 C CYS A 26 -1.127 -0.121 -2.593 1.00 1.00 C ATOM 354 O CYS A 26 -1.127 -1.353 -2.607 1.00 1.00 O ATOM 355 CB CYS A 26 -1.563 -0.270 -0.127 1.00 1.00 C ATOM 356 SG CYS A 26 -0.697 0.304 1.367 1.00 1.00 S ATOM 0 H CYS A 26 -3.486 0.921 -1.251 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.594 1.337 -1.104 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.622 -0.390 0.103 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.182 -1.254 -0.400 1.00 1.00 H new ATOM 361 N LYS A 27 -0.936 0.634 -3.668 1.00 1.00 N ATOM 362 CA LYS A 27 -0.675 0.084 -4.993 1.00 1.00 C ATOM 363 C LYS A 27 0.726 -0.514 -5.088 1.00 1.00 C ATOM 364 O LYS A 27 1.682 0.020 -4.526 1.00 1.00 O ATOM 365 CB LYS A 27 -0.885 1.180 -6.053 1.00 1.00 C ATOM 366 CG LYS A 27 0.012 1.079 -7.280 1.00 1.00 C ATOM 367 CD LYS A 27 1.114 2.126 -7.250 1.00 1.00 C ATOM 368 CE LYS A 27 1.737 2.327 -8.623 1.00 1.00 C ATOM 369 NZ LYS A 27 0.710 2.389 -9.701 1.00 1.00 N ATOM 0 H LYS A 27 -0.958 1.653 -3.645 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.377 -0.729 -5.177 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.924 1.152 -6.380 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.724 2.151 -5.585 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.455 0.084 -7.328 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.587 1.205 -8.182 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.707 3.072 -6.893 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.885 1.823 -6.542 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.320 3.248 -8.625 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.430 1.511 -8.829 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.092 2.911 -10.515 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.458 1.424 -9.996 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.138 2.875 -9.345 1.00 1.00 H new ATOM 383 N LEU A 28 0.837 -1.610 -5.830 1.00 1.00 N ATOM 384 CA LEU A 28 2.116 -2.275 -6.034 1.00 1.00 C ATOM 385 C LEU A 28 3.027 -1.434 -6.914 1.00 1.00 C ATOM 386 O LEU A 28 2.586 -0.513 -7.599 1.00 1.00 O ATOM 387 CB LEU A 28 1.903 -3.654 -6.663 1.00 1.00 C ATOM 388 CG LEU A 28 2.110 -4.837 -5.716 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.815 -5.177 -4.995 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.631 -6.045 -6.479 1.00 1.00 C ATOM 0 H LEU A 28 0.051 -2.058 -6.302 1.00 1.00 H new ATOM 0 HA LEU A 28 2.594 -2.400 -5.063 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.890 -3.701 -7.063 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.584 -3.761 -7.507 1.00 1.00 H new ATOM 0 HG LEU A 28 2.853 -4.555 -4.970 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.982 -6.021 -4.326 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.484 -4.315 -4.416 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.050 -5.439 -5.726 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.773 -6.877 -5.790 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.911 -6.328 -7.247 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.583 -5.796 -6.948 1.00 1.00 H new ATOM 402 N ASP A 29 4.301 -1.766 -6.877 1.00 1.00 N ATOM 403 CA ASP A 29 5.307 -1.060 -7.660 1.00 1.00 C ATOM 404 C ASP A 29 5.091 -1.286 -9.154 1.00 1.00 C ATOM 405 O ASP A 29 5.852 -2.005 -9.802 1.00 1.00 O ATOM 406 CB ASP A 29 6.710 -1.520 -7.259 1.00 1.00 C ATOM 407 CG ASP A 29 7.742 -0.417 -7.396 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.416 0.744 -7.068 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.875 -0.714 -7.829 1.00 1.00 O ATOM 0 H ASP A 29 4.672 -2.527 -6.309 1.00 1.00 H new ATOM 0 HA ASP A 29 5.210 0.006 -7.455 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.693 -1.872 -6.227 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.003 -2.367 -7.880 1.00 1.00 H new ATOM 414 N TRP A 30 4.046 -0.666 -9.694 1.00 1.00 N ATOM 415 CA TRP A 30 3.720 -0.794 -11.112 1.00 1.00 C ATOM 416 C TRP A 30 4.949 -0.541 -11.984 1.00 1.00 C ATOM 417 O TRP A 30 5.613 -1.525 -12.369 1.00 1.00 O ATOM 418 CB TRP A 30 2.602 0.182 -11.488 1.00 1.00 C ATOM 419 CG TRP A 30 1.315 -0.494 -11.846 1.00 1.00 C ATOM 420 CD1 TRP A 30 0.864 -0.783 -13.102 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.309 -0.964 -10.940 1.00 1.00 C ATOM 422 NE1 TRP A 30 -0.359 -1.404 -13.033 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.721 -1.527 -11.717 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.179 -0.965 -9.548 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.864 -2.084 -11.149 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.956 -1.518 -8.985 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.964 -2.071 -9.784 1.00 1.00 C ATOM 428 OXT TRP A 30 5.235 0.640 -12.272 1.00 1.00 O ATOM 0 H TRP A 30 3.408 -0.068 -9.169 1.00 1.00 H new ATOM 0 HA TRP A 30 3.380 -1.814 -11.289 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.427 0.861 -10.653 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.930 0.791 -12.330 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.392 -0.556 -14.016 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.908 -1.722 -13.831 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.952 -0.541 -8.924 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -2.643 -2.511 -11.763 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.067 -1.524 -7.911 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.838 -2.496 -9.314 1.00 1.00 H new TER 439 TRP A 30