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+ 157:sc= 0.259 (180deg=0.0693) USER MOD Single : A 4 SER OG : rot 180:sc= 0 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 80:sc= 1.22 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+ 135:sc= 1.28 (180deg=-0.149) USER MOD Single : A 24 TYR OH : rot -26:sc= 1.08 USER MOD Single : A 26 THR OG1 : rot -50:sc= 0.546 USER MOD Single : A 27 ASN : amide:sc= -0.868 K(o=-0.87,f=-4.7!) USER MOD Single : A 30 THR OG1 : rot 81:sc= 0.808 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.775 1.067 -5.989 1.00 0.00 N ATOM 2 CA CYS A 1 0.770 -0.386 -5.972 1.00 0.00 C ATOM 3 C CYS A 1 -0.577 -0.923 -6.427 1.00 0.00 C ATOM 4 O CYS A 1 -1.627 -0.535 -5.910 1.00 0.00 O ATOM 5 CB CYS A 1 1.119 -0.928 -4.589 1.00 0.00 C ATOM 6 SG CYS A 1 2.686 -0.292 -3.922 1.00 0.00 S ATOM 0 H3 CYS A 1 1.506 1.419 -5.338 1.00 0.00 H new ATOM 0 HA CYS A 1 1.536 -0.727 -6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.314 -0.679 -3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.171 -2.016 -4.638 1.00 0.00 H new ATOM 11 N GLY A 2 -0.523 -1.820 -7.399 1.00 0.00 N ATOM 12 CA GLY A 2 -1.720 -2.430 -7.957 1.00 0.00 C ATOM 13 C GLY A 2 -2.364 -3.437 -7.026 1.00 0.00 C ATOM 14 O GLY A 2 -2.480 -4.615 -7.360 1.00 0.00 O ATOM 0 H GLY A 2 0.347 -2.144 -7.822 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.442 -1.649 -8.193 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.466 -2.923 -8.895 1.00 0.00 H new ATOM 18 N GLU A 3 -2.784 -2.972 -5.864 1.00 0.00 N ATOM 19 CA GLU A 3 -3.423 -3.822 -4.876 1.00 0.00 C ATOM 20 C GLU A 3 -4.587 -3.097 -4.224 1.00 0.00 C ATOM 21 O GLU A 3 -4.956 -1.999 -4.635 1.00 0.00 O ATOM 22 CB GLU A 3 -2.425 -4.235 -3.797 1.00 0.00 C ATOM 23 CG GLU A 3 -1.654 -5.504 -4.107 1.00 0.00 C ATOM 24 CD GLU A 3 -1.028 -6.093 -2.865 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.780 -6.511 -1.962 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.211 -6.109 -2.769 1.00 0.00 O ATOM 0 H GLU A 3 -2.692 -1.997 -5.579 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.790 -4.712 -5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.715 -3.422 -3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.960 -4.370 -2.857 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.324 -6.236 -4.559 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.876 -5.288 -4.839 1.00 0.00 H new ATOM 33 N SER A 4 -5.146 -3.706 -3.195 1.00 0.00 N ATOM 34 CA SER A 4 -6.252 -3.117 -2.472 1.00 0.00 C ATOM 35 C SER A 4 -6.225 -3.586 -1.025 1.00 0.00 C ATOM 36 O SER A 4 -6.395 -4.773 -0.738 1.00 0.00 O ATOM 37 CB SER A 4 -7.585 -3.487 -3.130 1.00 0.00 C ATOM 38 OG SER A 4 -8.666 -2.791 -2.529 1.00 0.00 O ATOM 0 H SER A 4 -4.848 -4.615 -2.841 1.00 0.00 H new ATOM 0 HA SER A 4 -6.152 -2.032 -2.497 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.545 -3.253 -4.194 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.749 -4.561 -3.046 1.00 0.00 H new ATOM 0 HG SER A 4 -9.504 -3.045 -2.969 1.00 0.00 H new ATOM 44 N CYS A 5 -6.011 -2.651 -0.117 1.00 0.00 N ATOM 45 CA CYS A 5 -5.962 -2.947 1.306 1.00 0.00 C ATOM 46 C CYS A 5 -7.369 -3.085 1.866 1.00 0.00 C ATOM 47 O CYS A 5 -7.749 -2.388 2.810 1.00 0.00 O ATOM 48 CB CYS A 5 -5.196 -1.844 2.034 1.00 0.00 C ATOM 49 SG CYS A 5 -5.545 -0.171 1.400 1.00 0.00 S ATOM 0 H CYS A 5 -5.866 -1.667 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.443 -3.894 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.444 -1.880 3.095 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.127 -2.039 1.950 1.00 0.00 H new ATOM 54 N PHE A 6 -8.140 -3.985 1.267 1.00 0.00 N ATOM 55 CA PHE A 6 -9.511 -4.231 1.680 1.00 0.00 C ATOM 56 C PHE A 6 -9.562 -4.605 3.154 1.00 0.00 C ATOM 57 O PHE A 6 -10.438 -4.147 3.889 1.00 0.00 O ATOM 58 CB PHE A 6 -10.130 -5.345 0.829 1.00 0.00 C ATOM 59 CG PHE A 6 -11.591 -5.576 1.101 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.489 -4.520 1.084 1.00 0.00 C ATOM 61 CD2 PHE A 6 -12.065 -6.849 1.374 1.00 0.00 C ATOM 62 CE1 PHE A 6 -13.831 -4.729 1.335 1.00 0.00 C ATOM 63 CE2 PHE A 6 -13.407 -7.065 1.626 1.00 0.00 C ATOM 64 CZ PHE A 6 -14.290 -6.003 1.606 1.00 0.00 C ATOM 0 H PHE A 6 -7.831 -4.562 0.484 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.087 -3.317 1.533 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.001 -5.099 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.586 -6.272 1.009 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.135 -3.522 0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.378 -7.682 1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.520 -3.898 1.319 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.764 -8.062 1.838 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.339 -6.169 1.802 1.00 0.00 H new ATOM 74 N LEU A 7 -8.605 -5.418 3.580 1.00 0.00 N ATOM 75 CA LEU A 7 -8.531 -5.845 4.972 1.00 0.00 C ATOM 76 C LEU A 7 -7.967 -4.729 5.845 1.00 0.00 C ATOM 77 O LEU A 7 -8.529 -4.390 6.883 1.00 0.00 O ATOM 78 CB LEU A 7 -7.664 -7.102 5.095 1.00 0.00 C ATOM 79 CG LEU A 7 -7.570 -7.696 6.503 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.936 -8.166 6.978 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.570 -8.843 6.529 1.00 0.00 C ATOM 0 H LEU A 7 -7.869 -5.795 2.983 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.539 -6.077 5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.059 -7.863 4.423 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.657 -6.864 4.751 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.221 -6.919 7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.848 -8.585 7.980 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.625 -7.322 6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.315 -8.929 6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.515 -9.255 7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.891 -9.621 5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.587 -8.476 6.233 1.00 0.00 H new ATOM 93 N GLY A 8 -6.854 -4.164 5.409 1.00 0.00 N ATOM 94 CA GLY A 8 -6.217 -3.093 6.148 1.00 0.00 C ATOM 95 C GLY A 8 -4.873 -2.744 5.555 1.00 0.00 C ATOM 96 O GLY A 8 -4.491 -1.581 5.479 1.00 0.00 O ATOM 0 H GLY A 8 -6.375 -4.430 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.859 -2.212 6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.092 -3.390 7.189 1.00 0.00 H new ATOM 100 N THR A 9 -4.159 -3.767 5.122 1.00 0.00 N ATOM 101 CA THR A 9 -2.852 -3.598 4.518 1.00 0.00 C ATOM 102 C THR A 9 -2.706 -4.578 3.360 1.00 0.00 C ATOM 103 O THR A 9 -3.220 -5.695 3.427 1.00 0.00 O ATOM 104 CB THR A 9 -1.729 -3.825 5.552 1.00 0.00 C ATOM 105 OG1 THR A 9 -1.988 -3.038 6.722 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.369 -3.447 4.981 1.00 0.00 C ATOM 0 H THR A 9 -4.469 -4.737 5.179 1.00 0.00 H new ATOM 0 HA THR A 9 -2.764 -2.576 4.150 1.00 0.00 H new ATOM 0 HB THR A 9 -1.712 -4.884 5.809 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.275 -3.184 7.379 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.402 -3.618 5.733 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.161 -4.058 4.103 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.373 -2.394 4.698 1.00 0.00 H new ATOM 114 N CYS A 10 -2.039 -4.148 2.300 1.00 0.00 N ATOM 115 CA CYS A 10 -1.847 -4.986 1.125 1.00 0.00 C ATOM 116 C CYS A 10 -0.759 -6.036 1.371 1.00 0.00 C ATOM 117 O CYS A 10 -0.220 -6.132 2.477 1.00 0.00 O ATOM 118 CB CYS A 10 -1.489 -4.117 -0.077 1.00 0.00 C ATOM 119 SG CYS A 10 -2.819 -2.975 -0.567 1.00 0.00 S ATOM 0 H CYS A 10 -1.620 -3.221 2.229 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.779 -5.513 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.593 -3.541 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.244 -4.761 -0.921 1.00 0.00 H new ATOM 124 N TYR A 11 -0.444 -6.822 0.348 1.00 0.00 N ATOM 125 CA TYR A 11 0.567 -7.864 0.469 1.00 0.00 C ATOM 126 C TYR A 11 1.966 -7.345 0.136 1.00 0.00 C ATOM 127 O TYR A 11 2.944 -7.719 0.792 1.00 0.00 O ATOM 128 CB TYR A 11 0.222 -9.049 -0.439 1.00 0.00 C ATOM 129 CG TYR A 11 1.216 -10.188 -0.349 1.00 0.00 C ATOM 130 CD1 TYR A 11 1.543 -10.753 0.877 1.00 0.00 C ATOM 131 CD2 TYR A 11 1.835 -10.686 -1.489 1.00 0.00 C ATOM 132 CE1 TYR A 11 2.460 -11.783 0.966 1.00 0.00 C ATOM 133 CE2 TYR A 11 2.752 -11.718 -1.408 1.00 0.00 C ATOM 134 CZ TYR A 11 3.061 -12.262 -0.179 1.00 0.00 C ATOM 135 OH TYR A 11 3.978 -13.285 -0.094 1.00 0.00 O ATOM 0 H TYR A 11 -0.875 -6.757 -0.574 1.00 0.00 H new ATOM 0 HA TYR A 11 0.572 -8.191 1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.769 -9.420 -0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.171 -8.703 -1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.073 -10.381 1.775 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.596 -10.261 -2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.705 -12.211 1.927 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.224 -12.096 -2.303 1.00 0.00 H new ATOM 0 HH TYR A 11 4.306 -13.505 -0.991 1.00 0.00 H new ATOM 145 N THR A 12 2.072 -6.505 -0.889 1.00 0.00 N ATOM 146 CA THR A 12 3.363 -5.970 -1.297 1.00 0.00 C ATOM 147 C THR A 12 3.984 -5.138 -0.179 1.00 0.00 C ATOM 148 O THR A 12 3.486 -4.064 0.175 1.00 0.00 O ATOM 149 CB THR A 12 3.246 -5.124 -2.582 1.00 0.00 C ATOM 150 OG1 THR A 12 2.615 -5.892 -3.613 1.00 0.00 O ATOM 151 CG2 THR A 12 4.616 -4.671 -3.065 1.00 0.00 C ATOM 0 H THR A 12 1.283 -6.182 -1.449 1.00 0.00 H new ATOM 0 HA THR A 12 4.013 -6.819 -1.508 1.00 0.00 H new ATOM 0 HB THR A 12 2.646 -4.243 -2.353 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.645 -5.888 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.504 -4.077 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.093 -4.068 -2.293 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.234 -5.544 -3.277 1.00 0.00 H new ATOM 159 N LYS A 13 5.070 -5.657 0.380 1.00 0.00 N ATOM 160 CA LYS A 13 5.771 -4.995 1.467 1.00 0.00 C ATOM 161 C LYS A 13 6.364 -3.680 0.998 1.00 0.00 C ATOM 162 O LYS A 13 7.191 -3.634 0.085 1.00 0.00 O ATOM 163 CB LYS A 13 6.850 -5.918 2.036 1.00 0.00 C ATOM 164 CG LYS A 13 6.279 -7.158 2.710 1.00 0.00 C ATOM 165 CD LYS A 13 7.358 -8.178 3.043 1.00 0.00 C ATOM 166 CE LYS A 13 7.938 -8.813 1.788 1.00 0.00 C ATOM 167 NZ LYS A 13 8.891 -9.911 2.109 1.00 0.00 N ATOM 0 H LYS A 13 5.486 -6.543 0.093 1.00 0.00 H new ATOM 0 HA LYS A 13 5.059 -4.772 2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.519 -6.224 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.451 -5.364 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.762 -6.867 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.537 -7.616 2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.155 -7.694 3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.940 -8.954 3.684 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.128 -9.204 1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.448 -8.051 1.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.263 -10.317 1.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.677 -9.534 2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.399 -10.651 2.650 1.00 0.00 H new ATOM 181 N GLY A 14 5.902 -2.612 1.619 1.00 0.00 N ATOM 182 CA GLY A 14 6.338 -1.288 1.261 1.00 0.00 C ATOM 183 C GLY A 14 5.151 -0.455 0.856 1.00 0.00 C ATOM 184 O GLY A 14 5.137 0.762 1.031 1.00 0.00 O ATOM 0 H GLY A 14 5.221 -2.642 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.850 -0.823 2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.055 -1.340 0.441 1.00 0.00 H new ATOM 188 N CYS A 15 4.137 -1.132 0.331 1.00 0.00 N ATOM 189 CA CYS A 15 2.912 -0.471 -0.088 1.00 0.00 C ATOM 190 C CYS A 15 2.036 -0.210 1.129 1.00 0.00 C ATOM 191 O CYS A 15 1.565 -1.139 1.784 1.00 0.00 O ATOM 192 CB CYS A 15 2.185 -1.323 -1.133 1.00 0.00 C ATOM 193 SG CYS A 15 3.218 -1.708 -2.577 1.00 0.00 S ATOM 0 H CYS A 15 4.141 -2.142 0.186 1.00 0.00 H new ATOM 0 HA CYS A 15 3.149 0.487 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.856 -2.253 -0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.289 -0.797 -1.464 1.00 0.00 H new ATOM 198 N SER A 16 1.844 1.060 1.440 1.00 0.00 N ATOM 199 CA SER A 16 1.054 1.454 2.591 1.00 0.00 C ATOM 200 C SER A 16 -0.339 1.884 2.167 1.00 0.00 C ATOM 201 O SER A 16 -0.500 2.602 1.183 1.00 0.00 O ATOM 202 CB SER A 16 1.761 2.587 3.335 1.00 0.00 C ATOM 203 OG SER A 16 3.094 2.222 3.650 1.00 0.00 O ATOM 0 H SER A 16 2.228 1.840 0.907 1.00 0.00 H new ATOM 0 HA SER A 16 0.952 0.598 3.258 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.760 3.488 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.217 2.824 4.250 1.00 0.00 H new ATOM 0 HG SER A 16 3.532 2.959 4.124 1.00 0.00 H new ATOM 209 N CYS A 17 -1.337 1.438 2.910 1.00 0.00 N ATOM 210 CA CYS A 17 -2.719 1.773 2.614 1.00 0.00 C ATOM 211 C CYS A 17 -2.959 3.260 2.849 1.00 0.00 C ATOM 212 O CYS A 17 -2.532 3.811 3.865 1.00 0.00 O ATOM 213 CB CYS A 17 -3.655 0.936 3.493 1.00 0.00 C ATOM 214 SG CYS A 17 -5.418 1.020 3.036 1.00 0.00 S ATOM 0 H CYS A 17 -1.215 0.840 3.727 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.925 1.550 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.333 -0.105 3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.547 1.263 4.527 1.00 0.00 H new ATOM 219 N GLY A 18 -3.622 3.907 1.905 1.00 0.00 N ATOM 220 CA GLY A 18 -3.887 5.319 2.027 1.00 0.00 C ATOM 221 C GLY A 18 -5.149 5.738 1.295 1.00 0.00 C ATOM 222 O GLY A 18 -6.059 4.920 1.109 1.00 0.00 O ATOM 0 H GLY A 18 -3.982 3.475 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.979 5.578 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.039 5.880 1.634 1.00 0.00 H new ATOM 226 N GLU A 19 -5.195 7.016 0.894 1.00 0.00 N ATOM 227 CA GLU A 19 -6.341 7.605 0.195 1.00 0.00 C ATOM 228 C GLU A 19 -6.927 6.674 -0.863 1.00 0.00 C ATOM 229 O GLU A 19 -6.197 5.969 -1.566 1.00 0.00 O ATOM 230 CB GLU A 19 -5.934 8.935 -0.439 1.00 0.00 C ATOM 231 CG GLU A 19 -7.109 9.752 -0.948 1.00 0.00 C ATOM 232 CD GLU A 19 -6.698 11.130 -1.416 1.00 0.00 C ATOM 233 OE1 GLU A 19 -6.122 11.883 -0.604 1.00 0.00 O ATOM 234 OE2 GLU A 19 -6.957 11.459 -2.592 1.00 0.00 O ATOM 0 H GLU A 19 -4.431 7.674 1.048 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.122 7.772 0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.384 9.524 0.295 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.253 8.740 -1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.588 9.220 -1.770 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.851 9.848 -0.155 1.00 0.00 H new ATOM 241 N TRP A 20 -8.262 6.679 -0.938 1.00 0.00 N ATOM 242 CA TRP A 20 -9.017 5.846 -1.874 1.00 0.00 C ATOM 243 C TRP A 20 -8.857 4.368 -1.511 1.00 0.00 C ATOM 244 O TRP A 20 -9.149 3.481 -2.313 1.00 0.00 O ATOM 245 CB TRP A 20 -8.563 6.114 -3.319 1.00 0.00 C ATOM 246 CG TRP A 20 -9.483 5.553 -4.364 1.00 0.00 C ATOM 247 CD1 TRP A 20 -10.840 5.685 -4.418 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.109 4.770 -5.503 1.00 0.00 C ATOM 249 NE1 TRP A 20 -11.333 5.032 -5.521 1.00 0.00 N ATOM 250 CE2 TRP A 20 -10.290 4.462 -6.202 1.00 0.00 C ATOM 251 CE3 TRP A 20 -7.890 4.299 -5.999 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -10.287 3.705 -7.372 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -7.888 3.548 -7.159 1.00 0.00 C ATOM 254 CH2 TRP A 20 -9.080 3.258 -7.834 1.00 0.00 C ATOM 0 H TRP A 20 -8.851 7.265 -0.346 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.074 6.102 -1.802 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.475 7.190 -3.467 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -7.569 5.691 -3.461 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -11.439 6.224 -3.699 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.316 4.980 -5.789 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -6.966 4.518 -5.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -11.205 3.480 -7.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -6.952 3.179 -7.551 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -9.045 2.669 -8.739 1.00 0.00 H new ATOM 265 N LYS A 21 -8.384 4.123 -0.285 1.00 0.00 N ATOM 266 CA LYS A 21 -8.159 2.771 0.217 1.00 0.00 C ATOM 267 C LYS A 21 -7.198 2.045 -0.721 1.00 0.00 C ATOM 268 O LYS A 21 -7.382 0.873 -1.062 1.00 0.00 O ATOM 269 CB LYS A 21 -9.496 2.026 0.350 1.00 0.00 C ATOM 270 CG LYS A 21 -9.427 0.750 1.177 1.00 0.00 C ATOM 271 CD LYS A 21 -10.819 0.206 1.459 1.00 0.00 C ATOM 272 CE LYS A 21 -10.770 -1.132 2.177 1.00 0.00 C ATOM 273 NZ LYS A 21 -10.026 -1.059 3.465 1.00 0.00 N ATOM 0 H LYS A 21 -8.148 4.857 0.383 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.710 2.810 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.228 2.697 0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.861 1.779 -0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.840 0.000 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.913 0.950 2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.373 0.923 2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.362 0.095 0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.786 -1.477 2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.298 -1.871 1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.560 -1.560 4.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.092 -1.502 3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.906 -0.063 3.741 1.00 0.00 H new ATOM 287 N LEU A 22 -6.180 2.779 -1.154 1.00 0.00 N ATOM 288 CA LEU A 22 -5.188 2.248 -2.079 1.00 0.00 C ATOM 289 C LEU A 22 -3.813 2.213 -1.429 1.00 0.00 C ATOM 290 O LEU A 22 -3.475 3.087 -0.636 1.00 0.00 O ATOM 291 CB LEU A 22 -5.154 3.104 -3.349 1.00 0.00 C ATOM 292 CG LEU A 22 -4.231 2.600 -4.461 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.697 1.247 -4.973 1.00 0.00 C ATOM 294 CD2 LEU A 22 -4.177 3.610 -5.597 1.00 0.00 C ATOM 0 H LEU A 22 -6.020 3.748 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.466 1.228 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.167 3.174 -3.746 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.848 4.114 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.228 2.482 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.027 0.907 -5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.690 0.526 -4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.709 1.336 -5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.517 3.240 -6.382 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.178 3.755 -6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.797 4.560 -5.221 1.00 0.00 H new ATOM 306 N CYS A 23 -3.023 1.204 -1.760 1.00 0.00 N ATOM 307 CA CYS A 23 -1.688 1.074 -1.196 1.00 0.00 C ATOM 308 C CYS A 23 -0.640 1.734 -2.079 1.00 0.00 C ATOM 309 O CYS A 23 -0.587 1.502 -3.291 1.00 0.00 O ATOM 310 CB CYS A 23 -1.327 -0.392 -0.990 1.00 0.00 C ATOM 311 SG CYS A 23 -2.302 -1.220 0.301 1.00 0.00 S ATOM 0 H CYS A 23 -3.281 0.465 -2.414 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.698 1.582 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.463 -0.925 -1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.270 -0.463 -0.734 1.00 0.00 H new ATOM 316 N TYR A 24 0.212 2.533 -1.461 1.00 0.00 N ATOM 317 CA TYR A 24 1.277 3.205 -2.182 1.00 0.00 C ATOM 318 C TYR A 24 2.612 2.804 -1.585 1.00 0.00 C ATOM 319 O TYR A 24 2.809 2.894 -0.374 1.00 0.00 O ATOM 320 CB TYR A 24 1.132 4.730 -2.116 1.00 0.00 C ATOM 321 CG TYR A 24 -0.261 5.248 -2.408 1.00 0.00 C ATOM 322 CD1 TYR A 24 -1.201 5.371 -1.394 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.627 5.634 -3.691 1.00 0.00 C ATOM 324 CE1 TYR A 24 -2.467 5.859 -1.648 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.891 6.127 -3.954 1.00 0.00 C ATOM 326 CZ TYR A 24 -2.808 6.236 -2.928 1.00 0.00 C ATOM 327 OH TYR A 24 -4.067 6.730 -3.183 1.00 0.00 O ATOM 0 H TYR A 24 0.187 2.732 -0.461 1.00 0.00 H new ATOM 0 HA TYR A 24 1.219 2.906 -3.228 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.429 5.067 -1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.827 5.178 -2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.937 5.080 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.088 5.547 -4.496 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.186 5.945 -0.847 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.160 6.425 -4.957 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.697 6.379 -2.519 1.00 0.00 H new ATOM 337 N GLY A 25 3.511 2.357 -2.435 1.00 0.00 N ATOM 338 CA GLY A 25 4.818 1.943 -1.991 1.00 0.00 C ATOM 339 C GLY A 25 5.663 3.110 -1.544 1.00 0.00 C ATOM 340 O GLY A 25 5.613 4.185 -2.138 1.00 0.00 O ATOM 0 H GLY A 25 3.357 2.272 -3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.713 1.236 -1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.325 1.418 -2.800 1.00 0.00 H new ATOM 344 N THR A 26 6.432 2.889 -0.499 1.00 0.00 N ATOM 345 CA THR A 26 7.312 3.898 0.058 1.00 0.00 C ATOM 346 C THR A 26 8.530 3.197 0.646 1.00 0.00 C ATOM 347 O THR A 26 8.820 3.261 1.845 1.00 0.00 O ATOM 348 CB THR A 26 6.586 4.777 1.112 1.00 0.00 C ATOM 349 OG1 THR A 26 7.521 5.612 1.805 1.00 0.00 O ATOM 350 CG2 THR A 26 5.812 3.926 2.111 1.00 0.00 C ATOM 0 H THR A 26 6.465 1.996 -0.007 1.00 0.00 H new ATOM 0 HA THR A 26 7.630 4.581 -0.730 1.00 0.00 H new ATOM 0 HB THR A 26 5.875 5.406 0.577 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.266 5.067 2.133 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.316 4.574 2.834 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.065 3.334 1.583 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.500 3.261 2.632 1.00 0.00 H new ATOM 358 N ASN A 27 9.229 2.494 -0.229 1.00 0.00 N ATOM 359 CA ASN A 27 10.404 1.730 0.159 1.00 0.00 C ATOM 360 C ASN A 27 11.647 2.593 0.065 1.00 0.00 C ATOM 361 O ASN A 27 12.072 2.968 -1.027 1.00 0.00 O ATOM 362 CB ASN A 27 10.553 0.487 -0.732 1.00 0.00 C ATOM 363 CG ASN A 27 9.339 -0.430 -0.676 1.00 0.00 C ATOM 364 OD1 ASN A 27 8.219 -0.017 -0.967 1.00 0.00 O ATOM 365 ND2 ASN A 27 9.555 -1.685 -0.308 1.00 0.00 N ATOM 0 H ASN A 27 9.001 2.436 -1.221 1.00 0.00 H new ATOM 0 HA ASN A 27 10.280 1.405 1.192 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.717 0.802 -1.762 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.438 -0.070 -0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.777 -2.343 -0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.499 -1.992 -0.074 1.00 0.00 H new ATOM 372 N GLY A 28 12.217 2.915 1.219 1.00 0.00 N ATOM 373 CA GLY A 28 13.404 3.746 1.260 1.00 0.00 C ATOM 374 C GLY A 28 13.156 5.119 0.671 1.00 0.00 C ATOM 375 O GLY A 28 14.038 5.707 0.052 1.00 0.00 O ATOM 0 H GLY A 28 11.876 2.613 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.739 3.849 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.209 3.256 0.712 1.00 0.00 H new ATOM 379 N GLY A 29 11.944 5.626 0.863 1.00 0.00 N ATOM 380 CA GLY A 29 11.594 6.931 0.341 1.00 0.00 C ATOM 381 C GLY A 29 11.044 6.870 -1.072 1.00 0.00 C ATOM 382 O GLY A 29 10.510 7.858 -1.575 1.00 0.00 O ATOM 0 H GLY A 29 11.197 5.154 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.854 7.392 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.476 7.572 0.356 1.00 0.00 H new ATOM 386 N THR A 30 11.169 5.716 -1.718 1.00 0.00 N ATOM 387 CA THR A 30 10.673 5.559 -3.074 1.00 0.00 C ATOM 388 C THR A 30 9.167 5.350 -3.056 1.00 0.00 C ATOM 389 O THR A 30 8.677 4.343 -2.539 1.00 0.00 O ATOM 390 CB THR A 30 11.334 4.369 -3.783 1.00 0.00 C ATOM 391 OG1 THR A 30 12.718 4.288 -3.419 1.00 0.00 O ATOM 392 CG2 THR A 30 11.214 4.504 -5.295 1.00 0.00 C ATOM 0 H THR A 30 11.607 4.883 -1.325 1.00 0.00 H new ATOM 0 HA THR A 30 10.920 6.469 -3.621 1.00 0.00 H new ATOM 0 HB THR A 30 10.820 3.460 -3.471 1.00 0.00 H new ATOM 0 HG1 THR A 30 12.801 3.852 -2.545 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.690 3.649 -5.776 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.161 4.538 -5.575 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.705 5.422 -5.618 1.00 0.00 H new ATOM 400 N ILE A 31 8.449 6.306 -3.618 1.00 0.00 N ATOM 401 CA ILE A 31 6.997 6.250 -3.673 1.00 0.00 C ATOM 402 C ILE A 31 6.529 5.782 -5.046 1.00 0.00 C ATOM 403 O ILE A 31 7.004 6.268 -6.072 1.00 0.00 O ATOM 404 CB ILE A 31 6.365 7.623 -3.353 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.869 8.136 -1.999 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.843 7.525 -3.353 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.371 9.522 -1.645 1.00 0.00 C ATOM 0 H ILE A 31 8.852 7.139 -4.047 1.00 0.00 H new ATOM 0 HA ILE A 31 6.672 5.535 -2.917 1.00 0.00 H new ATOM 0 HB ILE A 31 6.663 8.331 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.560 7.439 -1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.959 8.143 -2.007 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.416 8.502 -3.126 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.499 7.198 -4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.525 6.805 -2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.770 9.815 -0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.702 10.232 -2.403 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.282 9.518 -1.603 1.00 0.00 H new ATOM 419 N PHE A 32 5.600 4.838 -5.053 1.00 0.00 N ATOM 420 CA PHE A 32 5.057 4.293 -6.288 1.00 0.00 C ATOM 421 C PHE A 32 3.700 3.650 -6.031 1.00 0.00 C ATOM 422 O PHE A 32 3.487 3.039 -4.989 1.00 0.00 O ATOM 423 CB PHE A 32 6.036 3.282 -6.913 1.00 0.00 C ATOM 424 CG PHE A 32 6.660 2.326 -5.929 1.00 0.00 C ATOM 425 CD1 PHE A 32 5.945 1.253 -5.420 1.00 0.00 C ATOM 426 CD2 PHE A 32 7.973 2.504 -5.520 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.527 0.380 -4.520 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.559 1.634 -4.621 1.00 0.00 C ATOM 429 CZ PHE A 32 7.836 0.572 -4.120 1.00 0.00 C ATOM 0 H PHE A 32 5.203 4.430 -4.207 1.00 0.00 H new ATOM 0 HA PHE A 32 4.920 5.109 -6.997 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.508 2.707 -7.674 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.830 3.830 -7.421 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.922 1.097 -5.730 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.545 3.333 -5.909 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.959 -0.452 -4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.582 1.785 -4.311 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.292 -0.109 -3.416 1.00 0.00 H new ATOM 439 N ASP A 33 2.783 3.810 -6.971 1.00 0.00 N ATOM 440 CA ASP A 33 1.439 3.253 -6.839 1.00 0.00 C ATOM 441 C ASP A 33 1.496 1.729 -6.887 1.00 0.00 C ATOM 442 O ASP A 33 2.188 1.156 -7.733 1.00 0.00 O ATOM 443 CB ASP A 33 0.546 3.787 -7.963 1.00 0.00 C ATOM 444 CG ASP A 33 -0.926 3.491 -7.743 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.301 2.302 -7.699 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.704 4.456 -7.615 1.00 0.00 O ATOM 0 H ASP A 33 2.942 4.322 -7.838 1.00 0.00 H new ATOM 0 HA ASP A 33 1.019 3.555 -5.879 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.685 4.865 -8.049 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.862 3.348 -8.910 1.00 0.00 H new