USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= -0.0672 (180deg=-0.328) USER MOD Single : A 13 SER OG : rot -53:sc= 0.0153 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 58:sc= 0.24 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 169:sc= 1.44 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 0.388 (180deg=0.385) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.196 7.212 4.920 1.00 0.00 N ATOM 11 CA CYS A 2 7.260 6.056 5.085 1.00 0.00 C ATOM 12 C CYS A 2 6.663 5.644 3.730 1.00 0.00 C ATOM 13 O CYS A 2 7.085 6.110 2.688 1.00 0.00 O ATOM 14 CB CYS A 2 6.164 6.563 6.029 1.00 0.00 C ATOM 15 SG CYS A 2 5.152 7.806 5.183 1.00 0.00 S ATOM 0 HA CYS A 2 7.764 5.175 5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.539 5.732 6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.613 6.994 6.924 1.00 0.00 H new ATOM 20 N GLY A 3 5.683 4.771 3.742 1.00 0.00 N ATOM 21 CA GLY A 3 5.051 4.322 2.463 1.00 0.00 C ATOM 22 C GLY A 3 4.081 5.396 1.954 1.00 0.00 C ATOM 23 O GLY A 3 3.816 6.377 2.626 1.00 0.00 O ATOM 0 H GLY A 3 5.294 4.350 4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.820 4.131 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.519 3.384 2.620 1.00 0.00 H new ATOM 27 N GLY A 4 3.550 5.217 0.768 1.00 0.00 N ATOM 28 CA GLY A 4 2.601 6.227 0.209 1.00 0.00 C ATOM 29 C GLY A 4 1.567 5.536 -0.683 1.00 0.00 C ATOM 30 O GLY A 4 0.817 4.689 -0.236 1.00 0.00 O ATOM 0 H GLY A 4 3.734 4.415 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.099 6.755 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.149 6.974 -0.366 1.00 0.00 H new ATOM 34 N LEU A 5 1.518 5.899 -1.944 1.00 0.00 N ATOM 35 CA LEU A 5 0.525 5.271 -2.871 1.00 0.00 C ATOM 36 C LEU A 5 1.215 4.360 -3.903 1.00 0.00 C ATOM 37 O LEU A 5 0.579 3.855 -4.808 1.00 0.00 O ATOM 38 CB LEU A 5 -0.166 6.446 -3.564 1.00 0.00 C ATOM 39 CG LEU A 5 -1.680 6.220 -3.553 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.392 7.539 -3.251 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.126 5.698 -4.921 1.00 0.00 C ATOM 0 H LEU A 5 2.122 6.602 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.178 4.635 -2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.078 7.378 -3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.192 6.540 -4.589 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.933 5.489 -2.785 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.470 7.377 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.074 7.909 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.141 8.272 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.204 5.536 -4.915 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.873 6.428 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.619 4.757 -5.134 1.00 0.00 H new ATOM 53 N MET A 6 2.500 4.132 -3.767 1.00 0.00 N ATOM 54 CA MET A 6 3.211 3.240 -4.734 1.00 0.00 C ATOM 55 C MET A 6 4.394 2.538 -4.050 1.00 0.00 C ATOM 56 O MET A 6 5.385 2.220 -4.682 1.00 0.00 O ATOM 57 CB MET A 6 3.702 4.165 -5.851 1.00 0.00 C ATOM 58 CG MET A 6 3.466 3.499 -7.208 1.00 0.00 C ATOM 59 SD MET A 6 1.945 4.151 -7.945 1.00 0.00 S ATOM 60 CE MET A 6 2.730 5.231 -9.166 1.00 0.00 C ATOM 0 H MET A 6 3.085 4.525 -3.029 1.00 0.00 H new ATOM 0 HA MET A 6 2.561 2.454 -5.117 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.175 5.118 -5.806 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.762 4.380 -5.719 1.00 0.00 H new ATOM 0 HG2 MET A 6 4.312 3.686 -7.869 1.00 0.00 H new ATOM 0 HG3 MET A 6 3.390 2.419 -7.086 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.962 5.744 -9.745 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.351 5.967 -8.655 1.00 0.00 H new ATOM 0 HE3 MET A 6 3.351 4.634 -9.834 1.00 0.00 H new ATOM 70 N ALA A 7 4.297 2.287 -2.764 1.00 0.00 N ATOM 71 CA ALA A 7 5.421 1.600 -2.046 1.00 0.00 C ATOM 72 C ALA A 7 5.420 0.105 -2.378 1.00 0.00 C ATOM 73 O ALA A 7 4.465 -0.593 -2.105 1.00 0.00 O ATOM 74 CB ALA A 7 5.149 1.819 -0.554 1.00 0.00 C ATOM 0 H ALA A 7 3.493 2.526 -2.183 1.00 0.00 H new ATOM 0 HA ALA A 7 6.394 1.994 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.934 1.342 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.135 2.888 -0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.185 1.383 -0.292 1.00 0.00 H new ATOM 80 N GLY A 8 6.484 -0.385 -2.969 1.00 0.00 N ATOM 81 CA GLY A 8 6.558 -1.835 -3.334 1.00 0.00 C ATOM 82 C GLY A 8 6.136 -2.710 -2.147 1.00 0.00 C ATOM 83 O GLY A 8 6.636 -2.566 -1.046 1.00 0.00 O ATOM 0 H GLY A 8 7.309 0.161 -3.215 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.911 -2.034 -4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.574 -2.088 -3.637 1.00 0.00 H new ATOM 87 N CYS A 9 5.220 -3.617 -2.374 1.00 0.00 N ATOM 88 CA CYS A 9 4.749 -4.518 -1.278 1.00 0.00 C ATOM 89 C CYS A 9 5.248 -5.953 -1.513 1.00 0.00 C ATOM 90 O CYS A 9 4.670 -6.906 -1.022 1.00 0.00 O ATOM 91 CB CYS A 9 3.221 -4.458 -1.355 1.00 0.00 C ATOM 92 SG CYS A 9 2.512 -4.949 0.236 1.00 0.00 S ATOM 0 H CYS A 9 4.775 -3.773 -3.278 1.00 0.00 H new ATOM 0 HA CYS A 9 5.123 -4.214 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.899 -3.449 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.861 -5.118 -2.144 1.00 0.00 H new ATOM 97 N ASP A 10 6.321 -6.112 -2.256 1.00 0.00 N ATOM 98 CA ASP A 10 6.865 -7.481 -2.522 1.00 0.00 C ATOM 99 C ASP A 10 7.353 -8.137 -1.218 1.00 0.00 C ATOM 100 O ASP A 10 7.464 -9.346 -1.134 1.00 0.00 O ATOM 101 CB ASP A 10 8.034 -7.264 -3.488 1.00 0.00 C ATOM 102 CG ASP A 10 8.412 -8.594 -4.147 1.00 0.00 C ATOM 103 OD1 ASP A 10 7.777 -8.949 -5.126 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.331 -9.233 -3.661 1.00 0.00 O ATOM 0 H ASP A 10 6.843 -5.350 -2.689 1.00 0.00 H new ATOM 0 HA ASP A 10 6.108 -8.146 -2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.758 -6.535 -4.250 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.891 -6.856 -2.952 1.00 0.00 H new ATOM 109 N GLY A 11 7.636 -7.351 -0.202 1.00 0.00 N ATOM 110 CA GLY A 11 8.105 -7.929 1.095 1.00 0.00 C ATOM 111 C GLY A 11 6.923 -8.541 1.868 1.00 0.00 C ATOM 112 O GLY A 11 7.108 -9.124 2.919 1.00 0.00 O ATOM 0 H GLY A 11 7.561 -6.334 -0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.860 -8.693 0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.578 -7.153 1.696 1.00 0.00 H new ATOM 116 N LYS A 12 5.711 -8.413 1.356 1.00 0.00 N ATOM 117 CA LYS A 12 4.507 -8.982 2.047 1.00 0.00 C ATOM 118 C LYS A 12 4.341 -8.379 3.452 1.00 0.00 C ATOM 119 O LYS A 12 3.712 -8.967 4.314 1.00 0.00 O ATOM 120 CB LYS A 12 4.754 -10.497 2.127 1.00 0.00 C ATOM 121 CG LYS A 12 4.939 -11.069 0.717 1.00 0.00 C ATOM 122 CD LYS A 12 5.558 -12.469 0.805 1.00 0.00 C ATOM 123 CE LYS A 12 7.050 -12.404 0.448 1.00 0.00 C ATOM 124 NZ LYS A 12 7.746 -12.013 1.709 1.00 0.00 N ATOM 0 H LYS A 12 5.509 -7.932 0.479 1.00 0.00 H new ATOM 0 HA LYS A 12 3.590 -8.752 1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.639 -10.699 2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.914 -10.986 2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.978 -11.117 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.581 -10.413 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.433 -12.869 1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.042 -13.148 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.409 -13.367 0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.233 -11.676 -0.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.761 -12.226 1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.618 -10.994 1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.345 -12.546 2.507 1.00 0.00 H new ATOM 138 N SER A 13 4.892 -7.208 3.685 1.00 0.00 N ATOM 139 CA SER A 13 4.763 -6.559 5.031 1.00 0.00 C ATOM 140 C SER A 13 5.410 -5.163 5.026 1.00 0.00 C ATOM 141 O SER A 13 6.037 -4.763 5.989 1.00 0.00 O ATOM 142 CB SER A 13 5.510 -7.483 6.000 1.00 0.00 C ATOM 143 OG SER A 13 5.063 -7.230 7.327 1.00 0.00 O ATOM 0 H SER A 13 5.426 -6.674 2.999 1.00 0.00 H new ATOM 0 HA SER A 13 3.719 -6.424 5.313 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.333 -8.526 5.736 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.584 -7.314 5.927 1.00 0.00 H new ATOM 0 HG SER A 13 5.141 -6.273 7.522 1.00 0.00 H new ATOM 149 N THR A 14 5.262 -4.417 3.954 1.00 0.00 N ATOM 150 CA THR A 14 5.872 -3.049 3.905 1.00 0.00 C ATOM 151 C THR A 14 5.112 -2.098 4.845 1.00 0.00 C ATOM 152 O THR A 14 4.007 -1.677 4.560 1.00 0.00 O ATOM 153 CB THR A 14 5.772 -2.590 2.437 1.00 0.00 C ATOM 154 OG1 THR A 14 6.274 -1.264 2.323 1.00 0.00 O ATOM 155 CG2 THR A 14 4.316 -2.625 1.956 1.00 0.00 C ATOM 0 H THR A 14 4.749 -4.695 3.117 1.00 0.00 H new ATOM 0 HA THR A 14 6.910 -3.053 4.237 1.00 0.00 H new ATOM 0 HB THR A 14 6.361 -3.267 1.818 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.213 -0.970 1.390 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.268 -2.297 0.918 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.931 -3.642 2.034 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.712 -1.961 2.574 1.00 0.00 H new ATOM 163 N PHE A 15 5.701 -1.764 5.969 1.00 0.00 N ATOM 164 CA PHE A 15 5.017 -0.844 6.933 1.00 0.00 C ATOM 165 C PHE A 15 4.938 0.568 6.340 1.00 0.00 C ATOM 166 O PHE A 15 5.919 1.286 6.285 1.00 0.00 O ATOM 167 CB PHE A 15 5.886 -0.860 8.198 1.00 0.00 C ATOM 168 CG PHE A 15 5.146 -1.553 9.322 1.00 0.00 C ATOM 169 CD1 PHE A 15 4.546 -2.802 9.105 1.00 0.00 C ATOM 170 CD2 PHE A 15 5.061 -0.947 10.582 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.863 -3.441 10.147 1.00 0.00 C ATOM 172 CE2 PHE A 15 4.378 -1.587 11.623 1.00 0.00 C ATOM 173 CZ PHE A 15 3.778 -2.833 11.406 1.00 0.00 C ATOM 0 H PHE A 15 6.623 -2.088 6.260 1.00 0.00 H new ATOM 0 HA PHE A 15 3.995 -1.156 7.150 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.826 -1.375 7.998 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.137 0.160 8.490 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.611 -3.271 8.134 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.523 0.015 10.751 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.402 -4.403 9.980 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.314 -1.119 12.594 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.250 -3.325 12.209 1.00 0.00 H new ATOM 183 N CYS A 16 3.773 0.963 5.888 1.00 0.00 N ATOM 184 CA CYS A 16 3.614 2.324 5.284 1.00 0.00 C ATOM 185 C CYS A 16 3.460 3.388 6.381 1.00 0.00 C ATOM 186 O CYS A 16 3.733 3.137 7.541 1.00 0.00 O ATOM 187 CB CYS A 16 2.349 2.230 4.425 1.00 0.00 C ATOM 188 SG CYS A 16 2.562 0.927 3.184 1.00 0.00 S ATOM 0 H CYS A 16 2.923 0.400 5.911 1.00 0.00 H new ATOM 0 HA CYS A 16 4.482 2.618 4.694 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.485 2.012 5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.156 3.185 3.937 1.00 0.00 H new ATOM 193 N CYS A 17 3.039 4.579 6.021 1.00 0.00 N ATOM 194 CA CYS A 17 2.878 5.668 7.036 1.00 0.00 C ATOM 195 C CYS A 17 1.802 5.302 8.068 1.00 0.00 C ATOM 196 O CYS A 17 2.093 5.117 9.234 1.00 0.00 O ATOM 197 CB CYS A 17 2.464 6.910 6.239 1.00 0.00 C ATOM 198 SG CYS A 17 3.678 8.227 6.497 1.00 0.00 S ATOM 0 H CYS A 17 2.800 4.843 5.065 1.00 0.00 H new ATOM 0 HA CYS A 17 3.798 5.834 7.596 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.395 6.668 5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.476 7.245 6.555 1.00 0.00 H new ATOM 203 N SER A 18 0.565 5.200 7.645 1.00 0.00 N ATOM 204 CA SER A 18 -0.537 4.850 8.601 1.00 0.00 C ATOM 205 C SER A 18 -1.858 4.626 7.854 1.00 0.00 C ATOM 206 O SER A 18 -2.572 3.676 8.115 1.00 0.00 O ATOM 207 CB SER A 18 -0.661 6.056 9.538 1.00 0.00 C ATOM 208 OG SER A 18 -0.242 5.679 10.844 1.00 0.00 O ATOM 0 H SER A 18 0.269 5.344 6.679 1.00 0.00 H new ATOM 0 HA SER A 18 -0.318 3.929 9.141 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.050 6.881 9.171 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.692 6.409 9.562 1.00 0.00 H new ATOM 0 HG SER A 18 0.681 5.351 10.810 1.00 0.00 H new ATOM 214 N GLY A 19 -2.183 5.494 6.930 1.00 0.00 N ATOM 215 CA GLY A 19 -3.456 5.345 6.162 1.00 0.00 C ATOM 216 C GLY A 19 -3.156 4.769 4.776 1.00 0.00 C ATOM 217 O GLY A 19 -3.845 5.056 3.817 1.00 0.00 O ATOM 0 H GLY A 19 -1.618 6.304 6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.141 4.689 6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.950 6.312 6.066 1.00 0.00 H new ATOM 221 N TYR A 20 -2.128 3.963 4.664 1.00 0.00 N ATOM 222 CA TYR A 20 -1.778 3.365 3.339 1.00 0.00 C ATOM 223 C TYR A 20 -1.759 1.831 3.435 1.00 0.00 C ATOM 224 O TYR A 20 -1.007 1.260 4.204 1.00 0.00 O ATOM 225 CB TYR A 20 -0.377 3.897 3.018 1.00 0.00 C ATOM 226 CG TYR A 20 -0.438 5.380 2.732 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.213 5.861 1.669 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.289 6.274 3.527 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.264 7.234 1.404 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.238 7.647 3.262 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.537 8.127 2.200 1.00 0.00 C ATOM 232 OH TYR A 20 -0.584 9.482 1.938 1.00 0.00 O ATOM 0 H TYR A 20 -1.516 3.694 5.434 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.501 3.627 2.567 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.293 3.708 3.856 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.033 3.369 2.157 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.772 5.172 1.053 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.889 5.904 4.345 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.864 7.605 0.586 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.797 8.337 3.877 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.024 9.960 2.585 1.00 0.00 H new ATOM 242 N ASN A 21 -2.575 1.163 2.654 1.00 0.00 N ATOM 243 CA ASN A 21 -2.606 -0.336 2.684 1.00 0.00 C ATOM 244 C ASN A 21 -2.037 -0.897 1.375 1.00 0.00 C ATOM 245 O ASN A 21 -1.856 -0.177 0.423 1.00 0.00 O ATOM 246 CB ASN A 21 -4.086 -0.702 2.822 1.00 0.00 C ATOM 247 CG ASN A 21 -4.230 -1.931 3.724 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.255 -1.811 4.932 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.328 -3.116 3.184 1.00 0.00 N ATOM 0 H ASN A 21 -3.224 1.593 1.994 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.008 -0.746 3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.641 0.137 3.242 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.513 -0.907 1.840 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.426 -3.940 3.777 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.307 -3.217 2.169 1.00 0.00 H new ATOM 256 N CYS A 22 -1.751 -2.173 1.315 1.00 0.00 N ATOM 257 CA CYS A 22 -1.187 -2.751 0.051 1.00 0.00 C ATOM 258 C CYS A 22 -2.308 -3.226 -0.883 1.00 0.00 C ATOM 259 O CYS A 22 -3.326 -3.729 -0.442 1.00 0.00 O ATOM 260 CB CYS A 22 -0.324 -3.933 0.498 1.00 0.00 C ATOM 261 SG CYS A 22 1.372 -3.370 0.777 1.00 0.00 S ATOM 0 H CYS A 22 -1.881 -2.837 2.078 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.612 -2.012 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.729 -4.368 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.339 -4.715 -0.261 1.00 0.00 H new ATOM 266 N SER A 23 -2.120 -3.072 -2.173 1.00 0.00 N ATOM 267 CA SER A 23 -3.164 -3.515 -3.153 1.00 0.00 C ATOM 268 C SER A 23 -2.912 -4.972 -3.572 1.00 0.00 C ATOM 269 O SER A 23 -1.778 -5.410 -3.633 1.00 0.00 O ATOM 270 CB SER A 23 -3.013 -2.582 -4.357 1.00 0.00 C ATOM 271 OG SER A 23 -4.303 -2.220 -4.831 1.00 0.00 O ATOM 0 H SER A 23 -1.287 -2.658 -2.590 1.00 0.00 H new ATOM 0 HA SER A 23 -4.167 -3.470 -2.729 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.453 -1.691 -4.074 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.447 -3.076 -5.147 1.00 0.00 H new ATOM 0 HG SER A 23 -4.220 -1.493 -5.483 1.00 0.00 H new ATOM 277 N PRO A 24 -3.985 -5.678 -3.845 1.00 0.00 N ATOM 278 CA PRO A 24 -3.879 -7.102 -4.256 1.00 0.00 C ATOM 279 C PRO A 24 -3.409 -7.238 -5.716 1.00 0.00 C ATOM 280 O PRO A 24 -2.864 -8.256 -6.099 1.00 0.00 O ATOM 281 CB PRO A 24 -5.305 -7.626 -4.103 1.00 0.00 C ATOM 282 CG PRO A 24 -6.184 -6.422 -4.237 1.00 0.00 C ATOM 283 CD PRO A 24 -5.383 -5.224 -3.791 1.00 0.00 C ATOM 0 HA PRO A 24 -3.150 -7.651 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.535 -8.368 -4.867 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.445 -8.110 -3.136 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.513 -6.301 -5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.081 -6.532 -3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.549 -4.369 -4.446 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.661 -4.913 -2.784 1.00 0.00 H new ATOM 291 N THR A 25 -3.631 -6.236 -6.533 1.00 0.00 N ATOM 292 CA THR A 25 -3.211 -6.330 -7.968 1.00 0.00 C ATOM 293 C THR A 25 -2.053 -5.369 -8.279 1.00 0.00 C ATOM 294 O THR A 25 -1.233 -5.642 -9.135 1.00 0.00 O ATOM 295 CB THR A 25 -4.459 -5.947 -8.772 1.00 0.00 C ATOM 296 OG1 THR A 25 -5.551 -6.764 -8.372 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.195 -6.150 -10.267 1.00 0.00 C ATOM 0 H THR A 25 -4.083 -5.360 -6.270 1.00 0.00 H new ATOM 0 HA THR A 25 -2.848 -7.328 -8.214 1.00 0.00 H new ATOM 0 HB THR A 25 -4.698 -4.900 -8.586 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.349 -6.518 -8.885 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.085 -5.876 -10.834 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.360 -5.522 -10.577 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.952 -7.196 -10.455 1.00 0.00 H new ATOM 305 N TRP A 26 -1.980 -4.250 -7.603 1.00 0.00 N ATOM 306 CA TRP A 26 -0.872 -3.277 -7.882 1.00 0.00 C ATOM 307 C TRP A 26 0.421 -3.706 -7.178 1.00 0.00 C ATOM 308 O TRP A 26 1.502 -3.299 -7.560 1.00 0.00 O ATOM 309 CB TRP A 26 -1.356 -1.926 -7.344 1.00 0.00 C ATOM 310 CG TRP A 26 -2.681 -1.569 -7.955 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.226 -2.156 -9.048 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.629 -0.553 -7.524 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.450 -1.570 -9.305 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.742 -0.574 -8.395 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.631 0.375 -6.470 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.820 0.294 -8.226 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.712 1.251 -6.296 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.806 1.211 -7.172 1.00 0.00 C ATOM 0 H TRP A 26 -2.634 -3.966 -6.874 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.646 -3.227 -8.947 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.448 -1.970 -6.259 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.623 -1.152 -7.571 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.777 -2.952 -9.624 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.064 -1.840 -10.074 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.794 0.414 -5.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.659 0.258 -8.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.702 1.961 -5.482 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.636 1.888 -7.032 1.00 0.00 H new ATOM 329 N LYS A 27 0.316 -4.533 -6.161 1.00 0.00 N ATOM 330 CA LYS A 27 1.529 -5.020 -5.427 1.00 0.00 C ATOM 331 C LYS A 27 2.256 -3.881 -4.689 1.00 0.00 C ATOM 332 O LYS A 27 3.420 -4.007 -4.362 1.00 0.00 O ATOM 333 CB LYS A 27 2.435 -5.635 -6.506 1.00 0.00 C ATOM 334 CG LYS A 27 2.746 -7.092 -6.154 1.00 0.00 C ATOM 335 CD LYS A 27 3.989 -7.151 -5.263 1.00 0.00 C ATOM 336 CE LYS A 27 3.879 -8.341 -4.305 1.00 0.00 C ATOM 337 NZ LYS A 27 4.813 -9.369 -4.851 1.00 0.00 N ATOM 0 H LYS A 27 -0.569 -4.894 -5.806 1.00 0.00 H new ATOM 0 HA LYS A 27 1.256 -5.740 -4.656 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.945 -5.583 -7.478 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.361 -5.065 -6.585 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.896 -7.542 -5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.911 -7.669 -7.064 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.885 -7.247 -5.877 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.088 -6.224 -4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.156 -8.056 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.858 -8.719 -4.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.817 -10.201 -4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.501 -9.651 -5.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.773 -8.972 -4.905 1.00 0.00 H new ATOM 351 N TRP A 28 1.591 -2.782 -4.400 1.00 0.00 N ATOM 352 CA TRP A 28 2.277 -1.678 -3.654 1.00 0.00 C ATOM 353 C TRP A 28 1.308 -0.989 -2.679 1.00 0.00 C ATOM 354 O TRP A 28 0.109 -1.192 -2.731 1.00 0.00 O ATOM 355 CB TRP A 28 2.829 -0.699 -4.711 1.00 0.00 C ATOM 356 CG TRP A 28 1.742 -0.039 -5.512 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.664 0.608 -5.007 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.640 0.078 -6.960 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.095 1.097 -6.055 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.465 0.796 -7.277 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.446 -0.375 -8.017 1.00 0.00 C ATOM 362 CZ2 TRP A 28 0.103 1.058 -8.598 1.00 0.00 C ATOM 363 CZ3 TRP A 28 2.086 -0.114 -9.348 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.916 0.601 -9.638 1.00 0.00 C ATOM 0 H TRP A 28 0.617 -2.605 -4.645 1.00 0.00 H new ATOM 0 HA TRP A 28 3.092 -2.064 -3.042 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.425 0.067 -4.215 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.496 -1.236 -5.385 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.435 0.723 -3.958 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.964 1.618 -5.937 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.349 -0.928 -7.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.799 1.610 -8.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.714 -0.466 -10.153 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.643 0.798 -10.664 1.00 0.00 H new ATOM 375 N CYS A 29 1.832 -0.190 -1.777 1.00 0.00 N ATOM 376 CA CYS A 29 0.960 0.503 -0.777 1.00 0.00 C ATOM 377 C CYS A 29 0.106 1.583 -1.448 1.00 0.00 C ATOM 378 O CYS A 29 0.568 2.322 -2.290 1.00 0.00 O ATOM 379 CB CYS A 29 1.918 1.133 0.237 1.00 0.00 C ATOM 380 SG CYS A 29 1.094 1.264 1.841 1.00 0.00 S ATOM 0 H CYS A 29 2.828 0.011 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 29 0.267 -0.193 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.819 0.527 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.230 2.120 -0.105 1.00 0.00 H new ATOM 385 N VAL A 30 -1.139 1.666 -1.064 1.00 0.00 N ATOM 386 CA VAL A 30 -2.072 2.680 -1.642 1.00 0.00 C ATOM 387 C VAL A 30 -2.862 3.339 -0.509 1.00 0.00 C ATOM 388 O VAL A 30 -2.693 2.999 0.643 1.00 0.00 O ATOM 389 CB VAL A 30 -3.021 1.885 -2.552 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.232 1.259 -3.702 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.710 0.775 -1.746 1.00 0.00 C ATOM 0 H VAL A 30 -1.559 1.061 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.550 3.464 -2.190 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.775 2.562 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.910 0.696 -4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.750 2.045 -4.283 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.473 0.588 -3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.381 0.215 -2.397 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.957 0.102 -1.337 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.282 1.219 -0.931 1.00 0.00 H new ATOM 401 N TYR A 31 -3.736 4.259 -0.822 1.00 0.00 N ATOM 402 CA TYR A 31 -4.547 4.917 0.253 1.00 0.00 C ATOM 403 C TYR A 31 -5.406 3.868 0.980 1.00 0.00 C ATOM 404 O TYR A 31 -5.675 2.801 0.456 1.00 0.00 O ATOM 405 CB TYR A 31 -5.439 5.939 -0.471 1.00 0.00 C ATOM 406 CG TYR A 31 -6.406 5.219 -1.389 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.594 4.684 -0.875 1.00 0.00 C ATOM 408 CD2 TYR A 31 -6.106 5.075 -2.749 1.00 0.00 C ATOM 409 CE1 TYR A 31 -8.481 4.007 -1.720 1.00 0.00 C ATOM 410 CE2 TYR A 31 -6.991 4.394 -3.593 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.180 3.860 -3.080 1.00 0.00 C ATOM 412 OH TYR A 31 -9.050 3.185 -3.910 1.00 0.00 O ATOM 0 H TYR A 31 -3.925 4.584 -1.770 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.920 5.396 1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.990 6.535 0.257 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.823 6.630 -1.047 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.826 4.794 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.192 5.489 -3.147 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.398 3.598 -1.323 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.757 4.280 -4.641 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.691 3.175 -4.822 1.00 0.00 H new ATOM 422 N ALA A 32 -5.837 4.165 2.179 1.00 0.00 N ATOM 423 CA ALA A 32 -6.680 3.194 2.943 1.00 0.00 C ATOM 424 C ALA A 32 -7.931 3.896 3.486 1.00 0.00 C ATOM 425 O ALA A 32 -8.068 5.101 3.386 1.00 0.00 O ATOM 426 CB ALA A 32 -5.791 2.707 4.090 1.00 0.00 C ATOM 0 H ALA A 32 -5.641 5.041 2.664 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.025 2.367 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.342 1.989 4.697 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.900 2.230 3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.497 3.555 4.708 1.00 0.00 H new