USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Set 1.1: A 7 THR OG1 : rot 97:sc= 0.646 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.548 USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.0979 (180deg=-0.0226) USER MOD Single : A 4 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 -129:sc= -0.251 USER MOD Single : A 13 ASN :FLIP amide:sc= 0.148 F(o=-6.1!,f=0.15) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 134:sc= -1.11 USER MOD Single : A 26 ASN :FLIP amide:sc= 0.0839 F(o=-6.3!,f=0.084) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.091 3.303 -2.929 1.00 0.00 N ATOM 2 CA CYS A 1 5.363 1.892 -3.143 1.00 0.00 C ATOM 3 C CYS A 1 5.075 1.530 -4.590 1.00 0.00 C ATOM 4 O CYS A 1 5.848 0.837 -5.245 1.00 0.00 O ATOM 5 CB CYS A 1 4.513 1.042 -2.196 1.00 0.00 C ATOM 6 SG CYS A 1 4.644 1.528 -0.445 1.00 0.00 S ATOM 0 H3 CYS A 1 4.807 3.456 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 1 6.414 1.692 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.469 1.107 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.810 -0.002 -2.296 1.00 0.00 H new ATOM 11 N GLY A 2 3.954 2.029 -5.086 1.00 0.00 N ATOM 12 CA GLY A 2 3.568 1.767 -6.454 1.00 0.00 C ATOM 13 C GLY A 2 2.678 0.552 -6.570 1.00 0.00 C ATOM 14 O GLY A 2 2.050 0.329 -7.605 1.00 0.00 O ATOM 0 H GLY A 2 3.302 2.613 -4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.048 2.636 -6.857 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.462 1.621 -7.061 1.00 0.00 H new ATOM 18 N GLU A 3 2.621 -0.238 -5.509 1.00 0.00 N ATOM 19 CA GLU A 3 1.800 -1.441 -5.511 1.00 0.00 C ATOM 20 C GLU A 3 0.380 -1.158 -5.067 1.00 0.00 C ATOM 21 O GLU A 3 0.084 -0.132 -4.446 1.00 0.00 O ATOM 22 CB GLU A 3 2.374 -2.532 -4.616 1.00 0.00 C ATOM 23 CG GLU A 3 3.713 -3.065 -5.074 1.00 0.00 C ATOM 24 CD GLU A 3 4.861 -2.404 -4.352 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.600 -1.492 -3.542 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.019 -2.810 -4.577 1.00 0.00 O ATOM 0 H GLU A 3 3.129 -0.071 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 3 1.797 -1.789 -6.544 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.478 -2.140 -3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.664 -3.358 -4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.751 -4.141 -4.907 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.819 -2.905 -6.147 1.00 0.00 H new ATOM 33 N THR A 4 -0.485 -2.100 -5.385 1.00 0.00 N ATOM 34 CA THR A 4 -1.885 -2.022 -5.037 1.00 0.00 C ATOM 35 C THR A 4 -2.260 -3.182 -4.121 1.00 0.00 C ATOM 36 O THR A 4 -1.655 -4.254 -4.183 1.00 0.00 O ATOM 37 CB THR A 4 -2.771 -2.039 -6.297 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.324 -3.063 -7.196 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.738 -0.691 -7.003 1.00 0.00 C ATOM 0 H THR A 4 -0.232 -2.946 -5.896 1.00 0.00 H new ATOM 0 HA THR A 4 -2.054 -1.080 -4.515 1.00 0.00 H new ATOM 0 HB THR A 4 -3.796 -2.245 -5.989 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.893 -3.069 -7.994 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.371 -0.729 -7.889 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.104 0.082 -6.328 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.714 -0.460 -7.298 1.00 0.00 H new ATOM 47 N CYS A 5 -3.234 -2.963 -3.258 1.00 0.00 N ATOM 48 CA CYS A 5 -3.657 -3.987 -2.318 1.00 0.00 C ATOM 49 C CYS A 5 -5.170 -4.120 -2.282 1.00 0.00 C ATOM 50 O CYS A 5 -5.800 -3.817 -1.276 1.00 0.00 O ATOM 51 CB CYS A 5 -3.131 -3.663 -0.923 1.00 0.00 C ATOM 52 SG CYS A 5 -3.408 -1.936 -0.421 1.00 0.00 S ATOM 0 H CYS A 5 -3.748 -2.085 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.244 -4.939 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.611 -4.324 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.062 -3.875 -0.889 1.00 0.00 H new ATOM 57 N PHE A 6 -5.752 -4.586 -3.378 1.00 0.00 N ATOM 58 CA PHE A 6 -7.200 -4.769 -3.458 1.00 0.00 C ATOM 59 C PHE A 6 -7.690 -5.719 -2.364 1.00 0.00 C ATOM 60 O PHE A 6 -8.837 -5.650 -1.933 1.00 0.00 O ATOM 61 CB PHE A 6 -7.608 -5.303 -4.832 1.00 0.00 C ATOM 62 CG PHE A 6 -7.465 -4.302 -5.949 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.228 -3.760 -6.269 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.572 -3.907 -6.683 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.102 -2.845 -7.296 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.451 -2.992 -7.712 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.214 -2.460 -8.018 1.00 0.00 C ATOM 0 H PHE A 6 -5.247 -4.845 -4.225 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.665 -3.794 -3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.002 -6.179 -5.064 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.645 -5.636 -4.787 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.354 -4.057 -5.709 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.542 -4.319 -6.448 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.134 -2.431 -7.534 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.323 -2.694 -8.276 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.117 -1.744 -8.821 1.00 0.00 H new ATOM 77 N THR A 7 -6.807 -6.599 -1.920 1.00 0.00 N ATOM 78 CA THR A 7 -7.131 -7.565 -0.880 1.00 0.00 C ATOM 79 C THR A 7 -6.867 -7.012 0.515 1.00 0.00 C ATOM 80 O THR A 7 -7.007 -7.721 1.512 1.00 0.00 O ATOM 81 CB THR A 7 -6.296 -8.829 -1.067 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.941 -8.468 -1.377 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.870 -9.689 -2.175 1.00 0.00 C ATOM 0 H THR A 7 -5.850 -6.665 -2.267 1.00 0.00 H new ATOM 0 HA THR A 7 -8.194 -7.789 -0.969 1.00 0.00 H new ATOM 0 HB THR A 7 -6.316 -9.404 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.400 -8.497 -0.560 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.261 -10.585 -2.293 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.891 -9.975 -1.922 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.872 -9.126 -3.109 1.00 0.00 H new ATOM 91 N GLY A 8 -6.464 -5.754 0.576 1.00 0.00 N ATOM 92 CA GLY A 8 -6.163 -5.125 1.848 1.00 0.00 C ATOM 93 C GLY A 8 -4.899 -5.688 2.454 1.00 0.00 C ATOM 94 O GLY A 8 -4.754 -5.766 3.672 1.00 0.00 O ATOM 0 H GLY A 8 -6.339 -5.151 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.054 -4.050 1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.996 -5.273 2.535 1.00 0.00 H new ATOM 98 N THR A 9 -3.983 -6.081 1.587 1.00 0.00 N ATOM 99 CA THR A 9 -2.715 -6.651 1.999 1.00 0.00 C ATOM 100 C THR A 9 -1.645 -6.333 0.967 1.00 0.00 C ATOM 101 O THR A 9 -1.872 -6.482 -0.233 1.00 0.00 O ATOM 102 CB THR A 9 -2.828 -8.181 2.165 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.886 -8.683 1.334 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.088 -8.560 3.616 1.00 0.00 C ATOM 0 H THR A 9 -4.099 -6.013 0.576 1.00 0.00 H new ATOM 0 HA THR A 9 -2.441 -6.214 2.959 1.00 0.00 H new ATOM 0 HB THR A 9 -1.881 -8.627 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.953 -9.655 1.441 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.163 -9.644 3.701 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.267 -8.203 4.238 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.021 -8.105 3.949 1.00 0.00 H new ATOM 112 N CYS A 10 -0.491 -5.880 1.427 1.00 0.00 N ATOM 113 CA CYS A 10 0.591 -5.541 0.523 1.00 0.00 C ATOM 114 C CYS A 10 1.477 -6.736 0.298 1.00 0.00 C ATOM 115 O CYS A 10 1.698 -7.554 1.190 1.00 0.00 O ATOM 116 CB CYS A 10 1.413 -4.364 1.039 1.00 0.00 C ATOM 117 SG CYS A 10 2.101 -3.346 -0.302 1.00 0.00 S ATOM 0 H CYS A 10 -0.281 -5.740 2.415 1.00 0.00 H new ATOM 0 HA CYS A 10 0.145 -5.241 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.787 -3.741 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.227 -4.739 1.659 1.00 0.00 H new ATOM 122 N TYR A 11 1.965 -6.817 -0.912 1.00 0.00 N ATOM 123 CA TYR A 11 2.834 -7.893 -1.332 1.00 0.00 C ATOM 124 C TYR A 11 4.278 -7.523 -1.043 1.00 0.00 C ATOM 125 O TYR A 11 5.134 -8.387 -0.857 1.00 0.00 O ATOM 126 CB TYR A 11 2.632 -8.150 -2.822 1.00 0.00 C ATOM 127 CG TYR A 11 1.422 -9.002 -3.149 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.162 -8.682 -2.658 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.543 -10.126 -3.958 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.942 -9.457 -2.961 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.444 -10.905 -4.267 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.795 -10.566 -3.766 1.00 0.00 C ATOM 133 OH TYR A 11 -1.891 -11.339 -4.074 1.00 0.00 O ATOM 0 H TYR A 11 1.771 -6.133 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 11 2.593 -8.802 -0.782 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.537 -7.193 -3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.523 -8.637 -3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.043 -7.812 -2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.512 -10.395 -4.352 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.914 -9.195 -2.569 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.555 -11.775 -4.898 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.616 -12.081 -4.652 1.00 0.00 H new ATOM 143 N THR A 12 4.531 -6.226 -0.996 1.00 0.00 N ATOM 144 CA THR A 12 5.862 -5.720 -0.718 1.00 0.00 C ATOM 145 C THR A 12 5.962 -5.264 0.733 1.00 0.00 C ATOM 146 O THR A 12 5.034 -4.652 1.270 1.00 0.00 O ATOM 147 CB THR A 12 6.223 -4.559 -1.658 1.00 0.00 C ATOM 148 OG1 THR A 12 5.900 -4.920 -3.007 1.00 0.00 O ATOM 149 CG2 THR A 12 7.703 -4.216 -1.569 1.00 0.00 C ATOM 0 H THR A 12 3.828 -5.503 -1.148 1.00 0.00 H new ATOM 0 HA THR A 12 6.570 -6.531 -0.889 1.00 0.00 H new ATOM 0 HB THR A 12 5.649 -3.683 -1.354 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.675 -4.757 -3.584 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.927 -3.391 -2.246 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.948 -3.924 -0.548 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.296 -5.087 -1.850 1.00 0.00 H new ATOM 157 N ASN A 13 7.086 -5.578 1.360 1.00 0.00 N ATOM 158 CA ASN A 13 7.324 -5.216 2.753 1.00 0.00 C ATOM 159 C ASN A 13 7.554 -3.718 2.888 1.00 0.00 C ATOM 160 O ASN A 13 7.887 -3.031 1.920 1.00 0.00 O ATOM 161 CB ASN A 13 8.525 -5.986 3.312 1.00 0.00 C ATOM 162 CG ASN A 13 8.701 -5.831 4.816 1.00 0.00 C ATOM 163 OD1 ASN A 13 7.749 -5.381 5.491 1.00 0.00 O flip ATOM 164 ND2 ASN A 13 9.786 -6.182 5.321 1.00 0.00 N flip ATOM 0 H ASN A 13 7.855 -6.087 0.923 1.00 0.00 H new ATOM 0 HA ASN A 13 6.438 -5.484 3.328 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.410 -7.044 3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.431 -5.644 2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.532 -6.543 4.727 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.927 -6.108 6.328 1.00 0.00 H new ATOM 171 N GLY A 14 7.377 -3.227 4.096 1.00 0.00 N ATOM 172 CA GLY A 14 7.562 -1.821 4.375 1.00 0.00 C ATOM 173 C GLY A 14 6.336 -0.996 4.046 1.00 0.00 C ATOM 174 O GLY A 14 6.201 0.141 4.504 1.00 0.00 O ATOM 0 H GLY A 14 7.104 -3.786 4.904 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.809 -1.693 5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.411 -1.449 3.801 1.00 0.00 H new ATOM 178 N CYS A 15 5.440 -1.561 3.253 1.00 0.00 N ATOM 179 CA CYS A 15 4.232 -0.874 2.866 1.00 0.00 C ATOM 180 C CYS A 15 3.023 -1.524 3.510 1.00 0.00 C ATOM 181 O CYS A 15 3.019 -2.715 3.818 1.00 0.00 O ATOM 182 CB CYS A 15 4.074 -0.863 1.347 1.00 0.00 C ATOM 183 SG CYS A 15 5.469 -0.094 0.460 1.00 0.00 S ATOM 0 H CYS A 15 5.533 -2.500 2.866 1.00 0.00 H new ATOM 0 HA CYS A 15 4.305 0.157 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.956 -1.889 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.157 -0.331 1.091 1.00 0.00 H new ATOM 188 N THR A 16 2.004 -0.727 3.706 1.00 0.00 N ATOM 189 CA THR A 16 0.771 -1.182 4.310 1.00 0.00 C ATOM 190 C THR A 16 -0.411 -0.660 3.513 1.00 0.00 C ATOM 191 O THR A 16 -0.313 0.371 2.850 1.00 0.00 O ATOM 192 CB THR A 16 0.671 -0.754 5.792 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.591 -1.146 6.346 1.00 0.00 O ATOM 194 CG2 THR A 16 0.863 0.748 5.945 1.00 0.00 C ATOM 0 H THR A 16 2.003 0.261 3.451 1.00 0.00 H new ATOM 0 HA THR A 16 0.760 -2.272 4.291 1.00 0.00 H new ATOM 0 HB THR A 16 1.469 -1.259 6.337 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.636 -0.869 7.285 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.787 1.019 6.998 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.846 1.029 5.568 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.093 1.273 5.379 1.00 0.00 H new ATOM 202 N CYS A 17 -1.503 -1.396 3.544 1.00 0.00 N ATOM 203 CA CYS A 17 -2.696 -1.033 2.797 1.00 0.00 C ATOM 204 C CYS A 17 -3.501 0.044 3.507 1.00 0.00 C ATOM 205 O CYS A 17 -4.634 -0.185 3.927 1.00 0.00 O ATOM 206 CB CYS A 17 -3.565 -2.256 2.567 1.00 0.00 C ATOM 207 SG CYS A 17 -4.685 -2.098 1.145 1.00 0.00 S ATOM 0 H CYS A 17 -1.592 -2.257 4.083 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.371 -0.631 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.923 -3.124 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.155 -2.446 3.464 1.00 0.00 H new ATOM 212 N ASP A 18 -2.914 1.214 3.638 1.00 0.00 N ATOM 213 CA ASP A 18 -3.602 2.327 4.295 1.00 0.00 C ATOM 214 C ASP A 18 -4.610 2.978 3.341 1.00 0.00 C ATOM 215 O ASP A 18 -5.810 2.963 3.610 1.00 0.00 O ATOM 216 CB ASP A 18 -2.615 3.368 4.838 1.00 0.00 C ATOM 217 CG ASP A 18 -1.869 2.896 6.071 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.294 1.778 6.644 1.00 0.00 O ATOM 219 OD2 ASP A 18 -0.915 3.537 6.511 1.00 0.00 O ATOM 0 H ASP A 18 -1.974 1.428 3.306 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.144 1.919 5.148 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.895 3.618 4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.157 4.283 5.077 1.00 0.00 H new ATOM 224 N PRO A 19 -4.161 3.544 2.201 1.00 0.00 N ATOM 225 CA PRO A 19 -5.050 4.164 1.235 1.00 0.00 C ATOM 226 C PRO A 19 -5.507 3.174 0.173 1.00 0.00 C ATOM 227 O PRO A 19 -5.137 3.289 -0.995 1.00 0.00 O ATOM 228 CB PRO A 19 -4.176 5.243 0.622 1.00 0.00 C ATOM 229 CG PRO A 19 -2.791 4.684 0.659 1.00 0.00 C ATOM 230 CD PRO A 19 -2.764 3.623 1.739 1.00 0.00 C ATOM 0 HA PRO A 19 -5.967 4.543 1.686 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.484 5.468 -0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.242 6.173 1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.523 4.256 -0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.065 5.469 0.873 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.419 2.666 1.349 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.091 3.898 2.551 1.00 0.00 H new ATOM 238 N TRP A 20 -6.295 2.200 0.602 1.00 0.00 N ATOM 239 CA TRP A 20 -6.818 1.159 -0.280 1.00 0.00 C ATOM 240 C TRP A 20 -7.402 1.774 -1.548 1.00 0.00 C ATOM 241 O TRP A 20 -8.051 2.822 -1.508 1.00 0.00 O ATOM 242 CB TRP A 20 -7.889 0.348 0.456 1.00 0.00 C ATOM 243 CG TRP A 20 -8.392 -0.877 -0.274 1.00 0.00 C ATOM 244 CD1 TRP A 20 -7.996 -2.170 -0.078 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.381 -0.924 -1.318 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.687 -3.011 -0.916 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.537 -2.272 -1.688 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.147 0.040 -1.973 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.429 -2.678 -2.677 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.029 -0.361 -2.957 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.165 -1.710 -3.300 1.00 0.00 C ATOM 0 H TRP A 20 -6.593 2.106 1.573 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.000 0.497 -0.566 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.486 0.036 1.419 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.737 1.001 0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.247 -2.485 0.634 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.582 -4.025 -0.955 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.052 1.084 -1.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.535 -3.720 -2.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.624 0.380 -3.470 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.865 -1.992 -4.072 1.00 0.00 H new ATOM 262 N PRO A 21 -7.162 1.132 -2.690 1.00 0.00 N ATOM 263 CA PRO A 21 -6.402 -0.106 -2.761 1.00 0.00 C ATOM 264 C PRO A 21 -4.923 0.126 -3.080 1.00 0.00 C ATOM 265 O PRO A 21 -4.388 -0.449 -4.028 1.00 0.00 O ATOM 266 CB PRO A 21 -7.119 -0.815 -3.908 1.00 0.00 C ATOM 267 CG PRO A 21 -7.513 0.282 -4.846 1.00 0.00 C ATOM 268 CD PRO A 21 -7.628 1.546 -4.022 1.00 0.00 C ATOM 0 HA PRO A 21 -6.375 -0.661 -1.823 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.466 -1.538 -4.396 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.991 -1.363 -3.551 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.770 0.401 -5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.460 0.051 -5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.014 2.348 -4.430 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.654 1.913 -3.992 1.00 0.00 H new ATOM 276 N VAL A 22 -4.274 0.980 -2.297 1.00 0.00 N ATOM 277 CA VAL A 22 -2.860 1.307 -2.518 1.00 0.00 C ATOM 278 C VAL A 22 -2.033 1.148 -1.238 1.00 0.00 C ATOM 279 O VAL A 22 -2.528 1.357 -0.135 1.00 0.00 O ATOM 280 CB VAL A 22 -2.701 2.757 -3.049 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.256 3.056 -3.420 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.615 3.001 -4.242 1.00 0.00 C ATOM 0 H VAL A 22 -4.698 1.460 -1.504 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.488 0.604 -3.263 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.991 3.434 -2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.179 4.079 -3.788 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.623 2.938 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.930 2.365 -4.197 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.486 4.024 -4.596 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.363 2.305 -5.042 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.652 2.849 -3.943 1.00 0.00 H new ATOM 292 N CYS A 23 -0.770 0.773 -1.405 1.00 0.00 N ATOM 293 CA CYS A 23 0.152 0.584 -0.284 1.00 0.00 C ATOM 294 C CYS A 23 0.900 1.876 0.057 1.00 0.00 C ATOM 295 O CYS A 23 1.171 2.707 -0.812 1.00 0.00 O ATOM 296 CB CYS A 23 1.186 -0.485 -0.628 1.00 0.00 C ATOM 297 SG CYS A 23 0.535 -2.170 -0.856 1.00 0.00 S ATOM 0 H CYS A 23 -0.354 0.591 -2.318 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.447 0.280 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.699 -0.187 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.934 -0.509 0.164 1.00 0.00 H new ATOM 302 N THR A 24 1.253 2.015 1.328 1.00 0.00 N ATOM 303 CA THR A 24 1.994 3.170 1.817 1.00 0.00 C ATOM 304 C THR A 24 3.212 2.731 2.621 1.00 0.00 C ATOM 305 O THR A 24 3.084 2.026 3.623 1.00 0.00 O ATOM 306 CB THR A 24 1.118 4.067 2.712 1.00 0.00 C ATOM 307 OG1 THR A 24 0.211 3.261 3.475 1.00 0.00 O ATOM 308 CG2 THR A 24 0.346 5.079 1.887 1.00 0.00 C ATOM 0 H THR A 24 1.033 1.329 2.050 1.00 0.00 H new ATOM 0 HA THR A 24 2.309 3.736 0.940 1.00 0.00 H new ATOM 0 HB THR A 24 1.774 4.613 3.390 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.215 3.559 4.409 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.263 5.697 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.045 5.711 1.340 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.300 4.556 1.181 1.00 0.00 H new ATOM 316 N ARG A 25 4.386 3.171 2.196 1.00 0.00 N ATOM 317 CA ARG A 25 5.614 2.852 2.893 1.00 0.00 C ATOM 318 C ARG A 25 5.842 3.933 3.929 1.00 0.00 C ATOM 319 O ARG A 25 6.162 5.068 3.581 1.00 0.00 O ATOM 320 CB ARG A 25 6.807 2.781 1.924 1.00 0.00 C ATOM 321 CG ARG A 25 7.990 1.961 2.442 1.00 0.00 C ATOM 322 CD ARG A 25 8.612 2.573 3.690 1.00 0.00 C ATOM 323 NE ARG A 25 9.557 1.667 4.349 1.00 0.00 N ATOM 324 CZ ARG A 25 10.079 1.896 5.557 1.00 0.00 C ATOM 325 NH1 ARG A 25 9.747 2.994 6.225 1.00 0.00 N ATOM 326 NH2 ARG A 25 10.925 1.024 6.097 1.00 0.00 N ATOM 0 H ARG A 25 4.510 3.753 1.367 1.00 0.00 H new ATOM 0 HA ARG A 25 5.528 1.873 3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.469 2.353 0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.148 3.794 1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.658 0.947 2.664 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.747 1.885 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.126 3.496 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.822 2.841 4.391 1.00 0.00 H new ATOM 0 HE ARG A 25 9.831 0.816 3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.094 3.662 5.816 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.145 3.170 7.148 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.178 0.177 5.589 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.322 1.202 7.020 1.00 0.00 H new ATOM 340 N ASN A 26 5.648 3.571 5.187 1.00 0.00 N ATOM 341 CA ASN A 26 5.807 4.499 6.306 1.00 0.00 C ATOM 342 C ASN A 26 4.819 5.660 6.147 1.00 0.00 C ATOM 343 O ASN A 26 5.114 6.807 6.463 1.00 0.00 O ATOM 344 CB ASN A 26 7.251 5.017 6.367 1.00 0.00 C ATOM 345 CG ASN A 26 7.729 5.292 7.781 1.00 0.00 C ATOM 346 OD1 ASN A 26 8.759 4.693 8.171 1.00 0.00 O flip ATOM 347 ND2 ASN A 26 7.090 6.084 8.496 1.00 0.00 N flip ATOM 0 H ASN A 26 5.376 2.628 5.466 1.00 0.00 H new ATOM 0 HA ASN A 26 5.596 3.980 7.241 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.912 4.285 5.903 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.327 5.933 5.780 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.258 6.545 8.129 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.398 6.272 9.450 1.00 0.00 H new ATOM 354 N GLY A 27 3.631 5.332 5.640 1.00 0.00 N ATOM 355 CA GLY A 27 2.597 6.333 5.436 1.00 0.00 C ATOM 356 C GLY A 27 2.735 7.101 4.129 1.00 0.00 C ATOM 357 O GLY A 27 2.007 8.065 3.897 1.00 0.00 O ATOM 0 H GLY A 27 3.366 4.386 5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.623 5.845 5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.619 7.039 6.266 1.00 0.00 H new ATOM 361 N LEU A 28 3.651 6.680 3.263 1.00 0.00 N ATOM 362 CA LEU A 28 3.847 7.352 1.981 1.00 0.00 C ATOM 363 C LEU A 28 3.522 6.412 0.826 1.00 0.00 C ATOM 364 O LEU A 28 4.089 5.326 0.725 1.00 0.00 O ATOM 365 CB LEU A 28 5.289 7.863 1.834 1.00 0.00 C ATOM 366 CG LEU A 28 5.618 9.170 2.565 1.00 0.00 C ATOM 367 CD1 LEU A 28 5.737 8.951 4.066 1.00 0.00 C ATOM 368 CD2 LEU A 28 6.899 9.774 2.012 1.00 0.00 C ATOM 0 H LEU A 28 4.266 5.882 3.423 1.00 0.00 H new ATOM 0 HA LEU A 28 3.170 8.205 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.966 7.088 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.498 8.001 0.773 1.00 0.00 H new ATOM 0 HG LEU A 28 4.797 9.867 2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.971 9.897 4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.794 8.566 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.532 8.233 4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.121 10.702 2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.721 9.072 2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.774 9.982 0.949 1.00 0.00 H new ATOM 380 N PRO A 29 2.603 6.811 -0.066 1.00 0.00 N ATOM 381 CA PRO A 29 2.196 6.001 -1.220 1.00 0.00 C ATOM 382 C PRO A 29 3.256 5.973 -2.320 1.00 0.00 C ATOM 383 O PRO A 29 2.958 6.174 -3.495 1.00 0.00 O ATOM 384 CB PRO A 29 0.924 6.691 -1.728 1.00 0.00 C ATOM 385 CG PRO A 29 0.586 7.734 -0.710 1.00 0.00 C ATOM 386 CD PRO A 29 1.875 8.082 -0.025 1.00 0.00 C ATOM 0 HA PRO A 29 2.046 4.959 -0.939 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.088 7.140 -2.707 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.109 5.975 -1.839 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.147 8.612 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.146 7.358 0.005 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.411 8.875 -0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.713 8.425 0.997 1.00 0.00 H new ATOM 394 N VAL A 30 4.489 5.725 -1.925 1.00 0.00 N ATOM 395 CA VAL A 30 5.603 5.674 -2.860 1.00 0.00 C ATOM 396 C VAL A 30 6.031 4.221 -3.107 1.00 0.00 C ATOM 397 O VAL A 30 7.172 3.935 -3.462 1.00 0.00 O ATOM 398 CB VAL A 30 6.790 6.525 -2.332 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.422 5.890 -1.100 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.828 6.772 -3.420 1.00 0.00 C ATOM 0 H VAL A 30 4.749 5.554 -0.954 1.00 0.00 H new ATOM 0 HA VAL A 30 5.281 6.096 -3.812 1.00 0.00 H new ATOM 0 HB VAL A 30 6.389 7.494 -2.036 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.250 6.510 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.676 5.808 -0.310 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.793 4.897 -1.353 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.644 7.371 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.219 5.818 -3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.365 7.305 -4.251 1.00 0.00 H new